./Stage_1/0.005_+e1 OUTCAR.out output for 742: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 19:31:24
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT amorphous(poly(oxydiphenylene_pyrome
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.935 0.445 0.881- 122 1.23 111 1.39 2 1.49
2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.49
3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50
4 0.948 0.600 0.806- 123 1.22 111 1.40 3 1.50
5 0.097 0.661 0.915- 146 1.09 6 1.39 3 1.39
6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48
7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49
8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39
9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.49
10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48
11 0.272 0.673 0.231- 12 1.40 16 1.40 112 1.42
12 0.341 0.749 0.241- 148 1.09 13 1.40 11 1.40
13 0.347 0.802 0.330- 149 1.09 12 1.40 14 1.40
14 0.284 0.777 0.408- 121 1.37 13 1.40 15 1.40
15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40
16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.40
17 0.331 0.911 0.521- 121 1.39 22 1.39 18 1.40
18 0.435 0.918 0.523- 152 1.09 19 1.40 17 1.40
19 0.478 0.002 0.566- 153 1.09 18 1.40 20 1.40
20 0.418 0.077 0.605- 19 1.40 21 1.41 113 1.42
21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.41
22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39
23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49
24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49
25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48
26 0.420 0.256 0.651- 128 1.23 113 1.41 25 1.48
27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39
28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49
29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48
30 0.606 0.290 0.846- 157 1.09 29 1.39 24 1.39
31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48
32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49
33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.43
34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40
35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39
36 0.833 0.782 0.939- 35 1.39 37 1.40 126 1.40
37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.40
38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40
39 0.934 0.889 0.032- 126 1.39 44 1.40 40 1.40
40 0.033 0.899 0.059- 162 1.09 41 1.40 39 1.40
41 0.057 0.928 0.156- 163 1.10 42 1.40 40 1.40
42 0.981 0.950 0.222- 41 1.40 43 1.41 115 1.43
43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.41
44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40
45 0.932 0.914 0.393- 132 1.23 115 1.41 46 1.47
46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47
47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51
48 0.050 0.040 0.377- 133 1.22 115 1.42 47 1.51
49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40
50 0.989 0.072 0.652- 51 1.40 49 1.40 54 1.52
51 0.902 0.015 0.651- 52 1.39 50 1.40 53 1.47
52 0.875 0.957 0.570- 167 1.10 46 1.39 51 1.39
53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.47
54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.52 84 1.58
55 0.885 0.109 0.907- 60 1.41 56 1.41 116 1.43
56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41
57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.40
58 0.830 0.178 0.097- 131 1.39 57 1.40 59 1.40
59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40
60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41
61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40
62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40
63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40
64 0.567 0.353 0.315- 63 1.39 65 1.41 117 1.44
65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.41
66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40
67 0.402 0.399 0.401- 137 1.22 117 1.43 68 1.51
68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.51
69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48
70 0.534 0.511 0.395- 138 1.23 117 1.40 69 1.48
71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.39
72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.48
73 0.309 0.585 0.596- 74 1.40 72 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 73 1.40 68 1.40
75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49
76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.48
77 0.227 0.801 0.744- 78 1.41 82 1.41 118 1.43
78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.41
79 0.076 0.899 0.750- 179 1.09 78 1.39 80 1.40
80 0.129 0.979 0.790- 136 1.40 79 1.40 81 1.41
81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.41
82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.41
83 0.111 0.271 0.747- 135 1.24 88 1.46 84 1.53
84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.53 54 1.58
85 0.933 0.267 0.684- 183 1.09 86 1.35 84 1.50
86 0.963 0.320 0.604- 85 1.35 119 1.43 87 1.46
87 0.067 0.336 0.584- 184 1.09 88 1.36 86 1.46
88 0.138 0.311 0.650- 185 1.09 87 1.36 83 1.46
89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47
90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.47
91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.49
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.49
93 0.846 0.560 0.348- 186 1.09 91 1.39 94 1.39
94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49
95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.48
96 0.756 0.607 0.539- 187 1.09 95 1.39 90 1.39
97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.48
98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.49
99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.42
100 0.581 0.860 0.223- 188 1.09 101 1.40 99 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.40
102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40
103 0.584 0.037 0.330- 190 1.09 104 1.39 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.39 99 1.40
105 0.414 0.128 0.144- 141 1.38 110 1.40 106 1.40
106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40
107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40
108 0.318 0.189 0.972- 197 1.09 107 1.40 109 1.40
109 0.406 0.135 0.966- 194 1.09 110 1.40 108 1.40
110 0.455 0.105 0.052- 195 1.09 109 1.40 105 1.40
111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.40
112 0.252 0.630 0.136- 9 1.42 11 1.42 10 1.42
113 0.459 0.160 0.656- 26 1.41 20 1.42 23 1.42
114 0.624 0.552 0.918- 31 1.42 32 1.42 33 1.43
115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43
116 0.912 0.078 0.809- 53 1.40 55 1.43 54 1.49
117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.44
118 0.280 0.718 0.704- 75 1.42 77 1.43 76 1.43
119 0.894 0.374 0.545- 89 1.41 86 1.43 92 1.44
120 0.691 0.785 0.346- 97 1.40 99 1.42 98 1.42
121 0.281 0.824 0.499- 14 1.37 17 1.39
122 0.904 0.362 0.899- 1 1.23
123 0.930 0.667 0.748- 4 1.22
124 0.230 0.463 0.181- 9 1.22
125 0.247 0.779 0.045- 10 1.22
126 0.910 0.852 0.938- 39 1.39 36 1.40
127 0.576 0.078 0.756- 23 1.22
128 0.356 0.284 0.592- 26 1.23
129 0.725 0.426 0.986- 31 1.22
130 0.481 0.625 0.846- 32 1.22
131 0.812 0.206 0.194- 61 1.38 58 1.39
132 0.887 0.838 0.375- 45 1.23
133 0.112 0.094 0.340- 48 1.22
134 0.768 0.988 0.765- 53 1.23
135 0.167 0.276 0.819- 83 1.24
136 0.092 0.075 0.805- 80 1.40 54 1.43
137 0.350 0.329 0.380- 67 1.22
138 0.607 0.553 0.362- 70 1.23
139 0.151 0.601 0.679- 75 1.23
140 0.441 0.787 0.697- 76 1.22
141 0.460 0.107 0.234- 102 1.37 105 1.38
142 0.781 0.421 0.669- 89 1.23
143 0.969 0.364 0.387- 92 1.22
144 0.652 0.808 0.515- 97 1.23
145 0.760 0.719 0.202- 98 1.22
146 0.100 0.736 0.885- 5 1.09
147 0.077 0.391 0.035- 8 1.09
148 0.388 0.769 0.179- 12 1.09
149 0.400 0.863 0.337- 13 1.09
150 0.165 0.684 0.460- 15 1.09
151 0.154 0.589 0.301- 16 1.09
152 0.482 0.859 0.497- 18 1.09
153 0.558 0.007 0.572- 19 1.09
154 0.268 0.128 0.631- 21 1.09
155 0.192 0.976 0.556- 22 1.09
156 0.399 0.460 0.719- 27 1.09
157 0.664 0.245 0.880- 30 1.09
158 0.764 0.571 0.058- 34 1.08
159 0.893 0.700 0.063- 35 1.09
160 0.753 0.853 0.820- 37 1.09
161 0.624 0.723 0.812- 38 1.09
162 0.093 0.879 0.008- 40 1.09
163 0.134 0.931 0.180- 41 1.10
164 0.822 0.970 0.241- 43 1.09
165 0.781 0.911 0.073- 44 1.09
166 0.110 0.136 0.565- 49 1.09
167 0.811 0.907 0.572- 52 1.10
168 0.728 0.083 0.886- 56 1.09
169 0.680 0.140 0.053- 57 1.09
170 0.986 0.199 0.122- 59 1.09
171 0.036 0.138 0.957- 60 1.09
172 0.666 0.302 0.088- 62 1.09
173 0.524 0.389 0.165- 63 1.09
174 0.631 0.307 0.455- 65 1.09
175 0.772 0.215 0.377- 66 1.09
176 0.539 0.676 0.536- 71 1.09
177 0.234 0.457 0.532- 74 1.09
178 0.083 0.753 0.689- 78 1.09
179 0.997 0.901 0.738- 79 1.09
180 0.267 0.024 0.857- 81 1.09
181 0.353 0.867 0.819- 82 1.09
182 0.982 0.250 0.833- 84 1.10
183 0.854 0.254 0.699- 85 1.09
184 0.088 0.372 0.514- 87 1.09
185 0.216 0.327 0.637- 88 1.09
186 0.878 0.541 0.276- 93 1.09
187 0.723 0.625 0.610- 96 1.09
188 0.579 0.790 0.182- 100 1.09
189 0.473 0.931 0.128- 101 1.09
190 0.583 0.106 0.372- 103 1.09
191 0.690 0.965 0.425- 104 1.09
192 0.297 0.201 0.226- 106 1.09
193 0.210 0.256 0.071- 107 1.09
194 0.437 0.114 0.895- 109 1.09
195 0.525 0.064 0.046- 110 1.09
196 0.837 0.492 0.768- 111 1.03
197 0.279 0.214 0.906- 108 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 13.4707392100
C/A-ratio = 1.0050000003
Lattice vectors:
A1 = ( 0.0000000000, 13.4707392100, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 13.4707392100)
A3 = ( 13.5380929100, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2456.6334
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
position of ions in fractional coordinates (direct lattice)
0.935426460 0.444795140 0.880960490
0.022036870 0.496575890 0.925340940
0.028542860 0.591183580 0.882433970
0.948328450 0.599819850 0.805937660
0.097069380 0.661163530 0.914935660
0.157325370 0.630232680 0.992739680
0.151845360 0.534906930 0.034217540
0.084451040 0.464255390 0.000978570
0.215108740 0.532448060 0.124475840
0.223812880 0.691737430 0.055218590
0.271685970 0.673033510 0.230871560
0.340969930 0.749103620 0.241371820
0.347233470 0.801948250 0.330284710
0.283817050 0.777092650 0.408136830
0.214897440 0.699871260 0.398212490
0.208834750 0.647897320 0.309917220
0.331490950 0.910864640 0.520869890
0.434536350 0.918442680 0.523156840
0.477730300 0.002320700 0.565666040
0.417599170 0.077117060 0.604737870
0.314204110 0.070052990 0.599137800
0.271551920 0.986757350 0.556918650
0.533121080 0.153082990 0.730598330
0.541851940 0.254727540 0.773099330
0.470511740 0.315118370 0.727933620
0.419636200 0.256014000 0.650693990
0.455252220 0.413861080 0.754217210
0.520143370 0.449693480 0.825895670
0.592962030 0.389860920 0.869206250
0.605661530 0.290092370 0.846109620
0.656305150 0.453229350 0.932602040
0.534420060 0.553069180 0.861918790
0.687520410 0.635695720 0.932002740
0.762112120 0.631264910 0.004184600
0.835648790 0.703459810 0.006317950
0.833323840 0.781765930 0.938857450
0.756356930 0.789559010 0.870066680
0.683557630 0.716431050 0.866186570
0.933937150 0.888808300 0.031519630
0.033375140 0.898642470 0.059351840
0.057020940 0.928143340 0.156172610
0.980513640 0.950305520 0.222417110
0.881464760 0.948422180 0.190530810
0.857782740 0.916651540 0.096085380
0.932201430 0.914439720 0.392747500
0.936152090 0.967462640 0.487786810
0.014336000 0.035820470 0.482939480
0.050096570 0.039765550 0.377137250
0.045452160 0.087109250 0.567119580
0.988501910 0.071776040 0.652470790
0.902156980 0.015011310 0.650673530
0.875011130 0.956927880 0.569834230
0.850639500 0.022802360 0.746822100
0.003510000 0.110848800 0.757432520
0.885209120 0.109437590 0.906994820
0.785034370 0.110389420 0.936549010
0.757991490 0.143339370 0.030832660
0.830145720 0.177816650 0.096703120
0.929972490 0.175442980 0.068831550
0.957610730 0.140618670 0.975568750
0.726628660 0.251280160 0.227429310
0.656273040 0.299112900 0.167857490
0.577054570 0.349685460 0.211799250
0.567448910 0.352800280 0.314738240
0.637535150 0.303747830 0.374061260
0.716296740 0.252893790 0.331048310
0.401591180 0.399244680 0.401313690
0.381199510 0.483938740 0.471708690
0.463583390 0.547298180 0.470987030
0.533557470 0.511040730 0.394574650
0.474534670 0.627435680 0.535406640
0.395167570 0.642854790 0.599234970
0.309495970 0.584580320 0.596334200
0.300118950 0.502699170 0.533400870
0.235112990 0.630962330 0.663842460
0.380515290 0.724459790 0.671656510
0.227372240 0.800995040 0.743619090
0.126127000 0.812432800 0.723466420
0.076437970 0.899223730 0.749562870
0.128666130 0.979394810 0.789663980
0.227396570 0.964801400 0.818404180
0.276219410 0.875951970 0.797374260
0.110743330 0.270685840 0.746540900
0.006848910 0.227747360 0.757740310
0.932943180 0.266816050 0.684360540
0.962543830 0.319792250 0.604314120
0.067145250 0.336461030 0.583786000
0.138067220 0.310945680 0.650132350
0.822348440 0.435887880 0.588615100
0.806982130 0.519445200 0.520653700
0.854909440 0.498235380 0.430677610
0.913401180 0.405890930 0.444636400
0.845707560 0.559531320 0.347925080
0.789406910 0.644653360 0.363890510
0.750590570 0.669320160 0.456816900
0.756338740 0.607261510 0.538592610
0.692991430 0.761977060 0.447551200
0.749844410 0.717647930 0.291225950
0.639647880 0.868236890 0.307784470
0.580671790 0.859886300 0.222766680
0.521643110 0.939345970 0.192277480
0.521867490 0.027413900 0.247821150
0.584202880 0.036775300 0.330375030
0.643165780 0.958099600 0.360015030
0.414425320 0.128402490 0.144293630
0.326175740 0.182404700 0.152097330
0.278570280 0.212933160 0.065570710
0.317623900 0.189304730 0.972349680
0.405563970 0.134969420 0.966376350
0.455426110 0.105013980 0.051990130
0.895383400 0.511091910 0.812960570
0.252251870 0.630319570 0.136282530
0.459248280 0.159535150 0.655722400
0.623753030 0.552495530 0.917665810
0.993923450 0.966204920 0.326245590
0.911808160 0.078195710 0.809400920
0.498858600 0.418067770 0.363492960
0.279716910 0.717623140 0.703840910
0.894298140 0.373909040 0.544583290
0.691179660 0.785234870 0.346394050
0.280895110 0.823681900 0.498724040
0.903856320 0.361523930 0.899213650
0.930229890 0.667135860 0.747768070
0.230064100 0.463255750 0.181150670
0.246684830 0.778826880 0.044915340
0.909766460 0.851875570 0.938355940
0.576435440 0.077755880 0.755840240
0.356082620 0.283958350 0.592120360
0.724528030 0.426394910 0.985842800
0.481414460 0.625021150 0.846397230
0.811824810 0.205604990 0.194177230
0.886928000 0.837737030 0.374858130
0.111566840 0.094479960 0.339787860
0.768334860 0.988341980 0.765453690
0.167303870 0.276142410 0.818582190
0.091566990 0.075127890 0.804754270
0.349691070 0.328786900 0.379966300
0.607390240 0.552513920 0.361787880
0.150540700 0.601268700 0.679498110
0.440902760 0.786730420 0.696960290
0.460335110 0.106959590 0.233621940
0.781218920 0.420577610 0.668682600
0.969249210 0.364177920 0.387004470
0.651719120 0.807844540 0.514726350
0.760326950 0.719033330 0.201564200
0.100198120 0.735980160 0.884711290
0.077361050 0.391016900 0.034632100
0.388166380 0.769238430 0.179012880
0.399735750 0.862967100 0.337351400
0.164562970 0.683717240 0.459501430
0.153899070 0.589151130 0.301317750
0.482300720 0.858624000 0.497452090
0.558189460 0.006542720 0.572069430
0.267888700 0.128127370 0.630739600
0.191575650 0.976131640 0.556387250
0.398608730 0.459749790 0.719272960
0.663502030 0.244950290 0.880256660
0.763802180 0.571151240 0.057726400
0.893239600 0.700128360 0.062958620
0.753049690 0.852623370 0.819690590
0.623907990 0.723104980 0.811996790
0.092547830 0.879436420 0.007624790
0.134382850 0.930625780 0.179849120
0.822258040 0.970069250 0.241233740
0.780609860 0.911442280 0.072558010
0.109553160 0.136289380 0.564820430
0.810952380 0.907335760 0.572150930
0.728127050 0.082784630 0.886285790
0.680237480 0.140436120 0.052855400
0.986289760 0.199109020 0.121996670
0.036113280 0.137858710 0.956585530
0.665992690 0.301958100 0.087833480
0.523818380 0.389416170 0.165449260
0.630889070 0.307303990 0.454807200
0.771884250 0.215431780 0.376513710
0.539407070 0.675759580 0.536016010
0.233698930 0.456811990 0.532070360
0.083457010 0.752968770 0.689494000
0.997065350 0.900882520 0.737673220
0.266624260 0.024349220 0.856680240
0.353409830 0.867175770 0.819042520
0.982073180 0.249930000 0.832661710
0.854476090 0.254399060 0.699423210
0.087517010 0.371953690 0.513942920
0.216214720 0.326991120 0.636903460
0.878043410 0.541056160 0.276070660
0.722834710 0.625468730 0.609963470
0.579165000 0.790215960 0.181687480
0.472976030 0.930832920 0.128280920
0.583092930 0.106244420 0.371513230
0.689997870 0.965137500 0.425440940
0.297294360 0.200712320 0.225500240
0.210241730 0.256036790 0.071272400
0.436647100 0.114410140 0.894527590
0.524948360 0.064130360 0.046266290
0.837135350 0.492384710 0.767742270
0.279173730 0.213553560 0.905582140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.073865648 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000
Length of vectors
0.073865648 0.074234976 0.074234976
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 197
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 2669 max aug-charges IRDMAX= 2011
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 110 10 25 52
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.64, 8.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.19, 17.28, 17.28 a.u.
SYSTEM = MT amorphous(poly(oxydiphenylene_pyrome
POSCAR = MT amorphous(poly(oxydiphenylene_pyrome
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 22.08 21.97 21.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.419E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 692.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.47 84.15
Fermi-wavevector in a.u.,A,eV,Ry = 1.073157 2.027973 15.669377 1.151667
Thomas-Fermi vector in A = 2.208949
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 102
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.93542646 0.44479514 0.88096049
0.02203687 0.49657589 0.92534094
0.02854286 0.59118358 0.88243397
0.94832845 0.59981985 0.80593766
0.09706938 0.66116353 0.91493566
0.15732537 0.63023268 0.99273968
0.15184536 0.53490693 0.03421754
0.08445104 0.46425539 0.00097857
0.21510874 0.53244806 0.12447584
0.22381288 0.69173743 0.05521859
0.27168597 0.67303351 0.23087156
0.34096993 0.74910362 0.24137182
0.34723347 0.80194825 0.33028471
0.28381705 0.77709265 0.40813683
0.21489744 0.69987126 0.39821249
0.20883475 0.64789732 0.30991722
0.33149095 0.91086464 0.52086989
0.43453635 0.91844268 0.52315684
0.47773030 0.00232070 0.56566604
0.41759917 0.07711706 0.60473787
0.31420411 0.07005299 0.59913780
0.27155192 0.98675735 0.55691865
0.53312108 0.15308299 0.73059833
0.54185194 0.25472754 0.77309933
0.47051174 0.31511837 0.72793362
0.41963620 0.25601400 0.65069399
0.45525222 0.41386108 0.75421721
0.52014337 0.44969348 0.82589567
0.59296203 0.38986092 0.86920625
0.60566153 0.29009237 0.84610962
0.65630515 0.45322935 0.93260204
0.53442006 0.55306918 0.86191879
0.68752041 0.63569572 0.93200274
0.76211212 0.63126491 0.00418460
0.83564879 0.70345981 0.00631795
0.83332384 0.78176593 0.93885745
0.75635693 0.78955901 0.87006668
0.68355763 0.71643105 0.86618657
0.93393715 0.88880830 0.03151963
0.03337514 0.89864247 0.05935184
0.05702094 0.92814334 0.15617261
0.98051364 0.95030552 0.22241711
0.88146476 0.94842218 0.19053081
0.85778274 0.91665154 0.09608538
0.93220143 0.91443972 0.39274750
0.93615209 0.96746264 0.48778681
0.01433600 0.03582047 0.48293948
0.05009657 0.03976555 0.37713725
0.04545216 0.08710925 0.56711958
0.98850191 0.07177604 0.65247079
0.90215698 0.01501131 0.65067353
0.87501113 0.95692788 0.56983423
0.85063950 0.02280236 0.74682210
0.00351000 0.11084880 0.75743252
0.88520912 0.10943759 0.90699482
0.78503437 0.11038942 0.93654901
0.75799149 0.14333937 0.03083266
0.83014572 0.17781665 0.09670312
0.92997249 0.17544298 0.06883155
0.95761073 0.14061867 0.97556875
0.72662866 0.25128016 0.22742931
0.65627304 0.29911290 0.16785749
0.57705457 0.34968546 0.21179925
0.56744891 0.35280028 0.31473824
0.63753515 0.30374783 0.37406126
0.71629674 0.25289379 0.33104831
0.40159118 0.39924468 0.40131369
0.38119951 0.48393874 0.47170869
0.46358339 0.54729818 0.47098703
0.53355747 0.51104073 0.39457465
0.47453467 0.62743568 0.53540664
0.39516757 0.64285479 0.59923497
0.30949597 0.58458032 0.59633420
0.30011895 0.50269917 0.53340087
0.23511299 0.63096233 0.66384246
0.38051529 0.72445979 0.67165651
0.22737224 0.80099504 0.74361909
0.12612700 0.81243280 0.72346642
0.07643797 0.89922373 0.74956287
0.12866613 0.97939481 0.78966398
0.22739657 0.96480140 0.81840418
0.27621941 0.87595197 0.79737426
0.11074333 0.27068584 0.74654090
0.00684891 0.22774736 0.75774031
0.93294318 0.26681605 0.68436054
0.96254383 0.31979225 0.60431412
0.06714525 0.33646103 0.58378600
0.13806722 0.31094568 0.65013235
0.82234844 0.43588788 0.58861510
0.80698213 0.51944520 0.52065370
0.85490944 0.49823538 0.43067761
0.91340118 0.40589093 0.44463640
0.84570756 0.55953132 0.34792508
0.78940691 0.64465336 0.36389051
0.75059057 0.66932016 0.45681690
0.75633874 0.60726151 0.53859261
0.69299143 0.76197706 0.44755120
0.74984441 0.71764793 0.29122595
0.63964788 0.86823689 0.30778447
0.58067179 0.85988630 0.22276668
0.52164311 0.93934597 0.19227748
0.52186749 0.02741390 0.24782115
0.58420288 0.03677530 0.33037503
0.64316578 0.95809960 0.36001503
0.41442532 0.12840249 0.14429363
0.32617574 0.18240470 0.15209733
0.27857028 0.21293316 0.06557071
0.31762390 0.18930473 0.97234968
0.40556397 0.13496942 0.96637635
0.45542611 0.10501398 0.05199013
0.89538340 0.51109191 0.81296057
0.25225187 0.63031957 0.13628253
0.45924828 0.15953515 0.65572240
0.62375303 0.55249553 0.91766581
0.99392345 0.96620492 0.32624559
0.91180816 0.07819571 0.80940092
0.49885860 0.41806777 0.36349296
0.27971691 0.71762314 0.70384091
0.89429814 0.37390904 0.54458329
0.69117966 0.78523487 0.34639405
0.28089511 0.82368190 0.49872404
0.90385632 0.36152393 0.89921365
0.93022989 0.66713586 0.74776807
0.23006410 0.46325575 0.18115067
0.24668483 0.77882688 0.04491534
0.90976646 0.85187557 0.93835594
0.57643544 0.07775588 0.75584024
0.35608262 0.28395835 0.59212036
0.72452803 0.42639491 0.98584280
0.48141446 0.62502115 0.84639723
0.81182481 0.20560499 0.19417723
0.88692800 0.83773703 0.37485813
0.11156684 0.09447996 0.33978786
0.76833486 0.98834198 0.76545369
0.16730387 0.27614241 0.81858219
0.09156699 0.07512789 0.80475427
0.34969107 0.32878690 0.37996630
0.60739024 0.55251392 0.36178788
0.15054070 0.60126870 0.67949811
0.44090276 0.78673042 0.69696029
0.46033511 0.10695959 0.23362194
0.78121892 0.42057761 0.66868260
0.96924921 0.36417792 0.38700447
0.65171912 0.80784454 0.51472635
0.76032695 0.71903333 0.20156420
0.10019812 0.73598016 0.88471129
0.07736105 0.39101690 0.03463210
0.38816638 0.76923843 0.17901288
0.39973575 0.86296710 0.33735140
0.16456297 0.68371724 0.45950143
0.15389907 0.58915113 0.30131775
0.48230072 0.85862400 0.49745209
0.55818946 0.00654272 0.57206943
0.26788870 0.12812737 0.63073960
0.19157565 0.97613164 0.55638725
0.39860873 0.45974979 0.71927296
0.66350203 0.24495029 0.88025666
0.76380218 0.57115124 0.05772640
0.89323960 0.70012836 0.06295862
0.75304969 0.85262337 0.81969059
0.62390799 0.72310498 0.81199679
0.09254783 0.87943642 0.00762479
0.13438285 0.93062578 0.17984912
0.82225804 0.97006925 0.24123374
0.78060986 0.91144228 0.07255801
0.10955316 0.13628938 0.56482043
0.81095238 0.90733576 0.57215093
0.72812705 0.08278463 0.88628579
0.68023748 0.14043612 0.05285540
0.98628976 0.19910902 0.12199667
0.03611328 0.13785871 0.95658553
0.66599269 0.30195810 0.08783348
0.52381838 0.38941617 0.16544926
0.63088907 0.30730399 0.45480720
0.77188425 0.21543178 0.37651371
0.53940707 0.67575958 0.53601601
0.23369893 0.45681199 0.53207036
0.08345701 0.75296877 0.68949400
0.99706535 0.90088252 0.73767322
0.26662426 0.02434922 0.85668024
0.35340983 0.86717577 0.81904252
0.98207318 0.24993000 0.83266171
0.85447609 0.25439906 0.69942321
0.08751701 0.37195369 0.51394292
0.21621472 0.32699112 0.63690346
0.87804341 0.54105616 0.27607066
0.72283471 0.62546873 0.60996347
0.57916500 0.79021596 0.18168748
0.47297603 0.93083292 0.12828092
0.58309293 0.10624442 0.37151323
0.68999787 0.96513750 0.42544094
0.29729436 0.20071232 0.22550024
0.21024173 0.25603679 0.07127240
0.43664710 0.11441014 0.89452759
0.52494836 0.06413036 0.04626629
0.83713535 0.49238471 0.76774227
0.27917373 0.21355356 0.90558214
position of ions in cartesian coordinates (Angst):
12.66389033 5.99171933 11.86718902
0.29833719 6.68924431 12.46502648
0.38641589 7.96367983 11.88703788
12.83855867 8.08001677 10.85657604
1.31413429 8.90636149 12.32485967
2.12988548 8.48970007 13.37293733
2.05569659 7.20559176 0.46093556
1.14330603 6.25386329 0.01318206
2.91216211 7.17246896 1.67678158
3.02999956 9.31821452 0.74383523
3.67810990 9.06625889 3.11001058
4.61608259 10.09097951 3.25145684
4.70087898 10.80283574 4.44917919
3.84234159 10.46801243 5.49790480
2.90930151 9.42778322 5.36421660
2.82722425 8.72765583 4.17481405
4.48775528 12.27002002 7.01650245
5.88279348 12.37210182 7.04730936
6.46755719 0.03126154 7.61993970
5.65349636 1.03882380 8.14626614
4.25372443 0.94366556 8.07082905
3.67629512 13.29235093 7.50210590
7.21744271 2.06214104 9.84169957
7.33564191 3.43136826 10.41421946
6.36983165 4.24487738 9.80580396
5.68107386 3.44869783 8.76532904
6.16324685 5.57501468 10.15986334
7.04174927 6.05770359 11.12542519
8.02757505 5.25171478 11.70885071
8.19950207 3.90775866 11.39772203
8.88512010 6.10533438 12.56283887
7.23502843 7.45025069 11.61068324
9.30771519 8.56329126 12.55476585
10.31754469 8.50360498 0.05636966
11.31309096 9.47612365 0.08510746
11.28161557 10.53096497 12.64710386
10.23963039 10.63594351 11.72044134
9.25406670 9.65085584 11.66817339
12.64372791 11.97290482 0.42459272
0.45183575 12.10537836 0.79951316
0.77195478 12.50277688 2.10376050
13.27428476 12.80131783 2.99612288
11.93335182 12.77594785 2.56659085
11.61274243 12.34797384 1.29434110
12.62022957 12.31817899 5.29059915
12.67371397 13.03243692 6.57084891
0.19408210 0.48252821 6.50555179
0.67821202 0.53567135 5.08031754
0.61533557 1.17342599 7.63951996
13.38243070 0.96687632 8.78926385
12.21348501 0.20221344 8.76505343
11.84598198 12.89052591 7.67608831
11.51603658 0.30716464 10.06024575
0.04751871 1.49321528 10.20317595
11.98404331 1.47420523 12.21789069
10.62786824 1.48702709 12.61600747
10.26175922 1.93088727 0.41533872
11.23858989 2.39532172 1.30266251
12.59005397 2.36334663 0.92721186
12.96422303 1.89423743 13.14163221
9.83716631 3.38492950 3.06364092
8.88468539 4.02927187 2.26116447
7.81221838 4.71052164 2.85309246
7.68217607 4.75248057 4.23975675
8.63101009 4.09170780 5.03888168
9.69729182 3.40666629 4.45946545
5.43677871 5.37812097 5.40599206
5.16071438 6.51901256 6.35426475
6.27603501 7.37251105 6.34454345
7.22335060 6.88409640 5.31521221
6.42429445 8.45202242 7.21232322
5.34981528 8.65972923 8.07213801
4.18998520 7.87472904 8.03306249
4.06303823 6.77172942 7.18530401
3.18298150 8.49952900 8.94244866
5.15145135 9.75900890 9.04770968
3.07818651 10.78999529 10.01709883
1.70751904 10.94407037 9.74562747
1.03482434 12.11320836 10.09716594
1.74189402 13.19317207 10.63735754
3.07851589 12.99658805 11.02450928
3.73948404 11.79972055 10.74122071
1.49925349 3.64633836 10.05645777
0.09272118 3.06792529 10.20732210
12.63027145 3.59420943 9.21884236
13.03100780 4.30783800 8.14055791
0.90901863 4.53237879 7.86402896
1.86916685 4.18866816 8.75776334
11.13302959 5.87173196 7.92908051
10.92499905 6.99731082 7.01359021
11.57384343 6.71159887 5.80154577
12.36571004 5.46765087 5.98958099
11.44926752 7.53730049 4.68680802
10.68706409 8.68395729 4.90187416
10.16156487 9.01623732 6.15366133
10.23938413 8.18026143 7.25524059
9.38178237 10.26439426 6.02884550
10.15146329 9.66724811 3.92302882
8.65961243 11.69579272 4.14608433
7.86118864 11.58330410 3.00083185
7.06205289 12.65368459 2.59011979
7.06509057 0.36928550 3.33833408
7.90899287 0.49539048 4.45039587
8.70723809 12.90630985 4.84966858
5.61052849 1.72967646 1.94374186
4.41579747 2.45712614 2.04886347
3.77131033 2.86836707 0.88328593
4.30002187 2.55007465 13.09826896
5.49056271 1.81813786 13.01780379
6.16560099 1.41461594 0.70034548
12.12178366 6.88478583 10.95117983
3.41500925 8.49087055 1.83582642
6.21734588 2.14905640 8.83306544
8.44442647 7.44252320 12.36163681
13.45582801 13.01549450 4.39476926
12.34414359 1.05335402 10.90322871
6.75359408 5.63168190 4.89651887
3.78683352 9.66691417 9.48125734
12.10709131 5.03683117 7.33593948
9.35725445 10.57769415 4.66618391
3.80278410 11.09560407 6.71818148
12.23649084 4.86999458 12.11307257
12.59353868 8.98681319 10.07298866
3.11462916 6.24039740 2.44023343
3.33964215 10.49137379 0.60504283
12.31650286 11.47539364 12.64034815
7.80383654 1.04742918 10.18172676
4.82067959 3.82512888 7.97629895
9.80872779 5.74385463 13.28003126
6.51743369 8.41949691 11.40159635
10.99055970 2.76965120 2.61571083
12.00731367 11.28493706 5.04961611
1.51040225 1.27271490 4.57719365
10.40178872 13.31369706 10.31122704
2.26497534 3.71984239 11.02690720
1.23964242 1.01202821 10.84063490
4.73415020 4.42900259 5.11842694
8.22290550 7.44277093 4.87355018
2.03803398 8.09953385 9.15334183
5.96898253 10.59784032 9.38857031
6.23205949 1.44082474 3.14706023
10.57621432 5.66549130 9.00764892
13.12178586 4.90574579 5.21323629
8.82303400 10.88226312 6.93374443
10.29337689 9.68591047 2.71521877
1.35649146 9.91419680 11.91771506
1.04732108 5.26728669 0.46651999
5.25503252 10.36221028 2.41143582
5.41165972 11.62480475 4.54437273
2.22786878 9.21017663 6.18982393
2.08349991 7.93630123 4.05897283
6.52943196 11.56629998 6.70104737
7.55682077 0.08813527 7.70619810
3.62670211 1.72597039 8.49652866
2.59356895 13.14921476 7.49494754
5.39640202 6.19316952 9.68913846
8.98255213 3.29966148 11.85770790
10.34042488 7.69382940 0.77761728
12.09276070 9.43124655 0.84809915
10.19485667 11.48546706 11.04183817
8.44652434 9.74075861 10.93819700
1.25292112 11.84665867 0.10271156
1.81928751 12.53621718 2.42270059
11.13180574 13.06754988 3.24959680
10.56796881 12.27780126 0.97741003
1.48314086 1.83591870 7.60854871
10.97874867 12.22248340 7.70729597
9.85745165 1.11517016 11.93892474
9.20911821 1.89177835 0.71200131
13.35248241 2.68214568 1.64338533
0.48890494 1.85705873 12.88591421
9.01627091 4.06759882 1.18318190
7.09150190 5.24572367 2.22872383
8.54103485 4.13961191 6.12658918
10.44984069 2.90202533 5.07191800
7.30254303 9.10298107 7.22053188
3.16383783 6.15359519 7.16738106
1.12984876 10.14304593 9.28799386
13.49836335 12.13555349 9.93700357
3.60958400 0.32800199 11.54011610
4.78449511 11.68149865 11.03310819
13.29539796 3.36674185 11.21656875
11.56797670 3.42694339 9.42174766
1.18481341 5.01049116 6.92319104
2.92713497 4.40481210 8.57956041
11.88703326 7.28842643 3.71887586
9.78580346 8.42552615 8.21665883
7.84078958 10.64479312 2.44746466
6.40319344 12.53900751 1.72803882
7.89396626 1.43119087 5.00455783
9.34125527 13.00111556 5.73100395
4.02479867 2.70374332 3.03765492
2.84627207 3.44900483 0.96009191
5.91136901 1.54118916 12.04994788
7.10679967 0.86388336 0.62324113
11.33321615 6.63278602 10.34205590
3.77947989 2.87672431 12.19886084
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44509
maximum and minimum number of plane-waves per node : 44509 44509
maximum number of plane-waves: 44509
maximum index in each direction:
IXMAX= 22 IYMAX= 21 IZMAX= 21
IXMIN= -22 IYMIN= -21 IZMIN= -21
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 226971. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25574. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 82310. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 43 NGZ = 43
(NGX =140 NGY =140 NGZ =140)
gives a total of 83205 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 692.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2553
Maximum index for augmentation-charges 453 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.131
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3951098E+04 (-0.2887677E+05)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -20350.65775295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.77097201
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = -0.02963594
eigenvalues EBANDS = -2509.47767468
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3951.09780195 eV
energy without entropy = 3951.12743789 energy(sigma->0) = 3951.10768060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4999407E+04 (-0.4813318E+04)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -20350.65775295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.77097201
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.02789532
eigenvalues EBANDS = -7508.94259331
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1048.30958542 eV
energy without entropy = -1048.33748074 energy(sigma->0) = -1048.31888386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4770407E+03 (-0.4720569E+03)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -20350.65775295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.77097201
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.05966276
eigenvalues EBANDS = -7986.01510734
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1525.35033200 eV
energy without entropy = -1525.40999477 energy(sigma->0) = -1525.37021959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1214184E+02 (-0.1209260E+02)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -20350.65775295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.77097201
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06075197
eigenvalues EBANDS = -7998.15803448
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1537.49216994 eV
energy without entropy = -1537.55292191 energy(sigma->0) = -1537.51242060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3790486E+00 (-0.3785707E+00)
number of electron 692.0000005 magnetization
augmentation part 32.9768360 magnetization
Broyden mixing:
rms(total) = 0.62415E+01 rms(broyden)= 0.62351E+01
rms(prec ) = 0.72126E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -20350.65775295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.77097201
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06078493
eigenvalues EBANDS = -7998.53711606
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1537.87121857 eV
energy without entropy = -1537.93200349 energy(sigma->0) = -1537.89148021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.8967920E+02 (-0.1725946E+02)
number of electron 692.0000017 magnetization
augmentation part 29.7687876 magnetization
Broyden mixing:
rms(total) = 0.33976E+01 rms(broyden)= 0.33962E+01
rms(prec ) = 0.37665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
1.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -21294.49565318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2513.61834168
PAW double counting = 36142.86169380 -36277.15753209
entropy T*S EENTRO = 0.05686136
eigenvalues EBANDS = -7007.54051418
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.19201778 eV
energy without entropy = -1448.24887915 energy(sigma->0) = -1448.21097157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1774026E+02 (-0.4755178E+01)
number of electron 692.0000011 magnetization
augmentation part 29.9025563 magnetization
Broyden mixing:
rms(total) = 0.15922E+01 rms(broyden)= 0.15918E+01
rms(prec ) = 0.17110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
0.9703 2.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -21821.06994970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2543.57599095
PAW double counting = 50255.74561540 -50393.44242989
entropy T*S EENTRO = 0.05242349
eigenvalues EBANDS = -6489.77819685
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.45176180 eV
energy without entropy = -1430.50418529 energy(sigma->0) = -1430.46923630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1836613E+01 (-0.1062591E+01)
number of electron 692.0000009 magnetization
augmentation part 29.5473733 magnetization
Broyden mixing:
rms(total) = 0.57887E+00 rms(broyden)= 0.57861E+00
rms(prec ) = 0.62443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
2.3688 0.9582 1.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22100.11268833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2561.58148553
PAW double counting = 61149.77034748 -61289.73989771
entropy T*S EENTRO = 0.05185866
eigenvalues EBANDS = -6224.63103973
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.61514930 eV
energy without entropy = -1428.66700796 energy(sigma->0) = -1428.63243552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.5304679E-01 (-0.1261062E+00)
number of electron 692.0000010 magnetization
augmentation part 29.3350459 magnetization
Broyden mixing:
rms(total) = 0.19545E+00 rms(broyden)= 0.19520E+00
rms(prec ) = 0.22864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
2.3615 0.9373 0.9373 1.7044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22143.08859447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.99161299
PAW double counting = 64880.18059896 -65019.54306815
entropy T*S EENTRO = 0.05388752
eigenvalues EBANDS = -6185.62132417
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56210251 eV
energy without entropy = -1428.61599003 energy(sigma->0) = -1428.58006501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1910091E-02 (-0.3366727E-01)
number of electron 692.0000010 magnetization
augmentation part 29.4402498 magnetization
Broyden mixing:
rms(total) = 0.62268E-01 rms(broyden)= 0.62172E-01
rms(prec ) = 0.88137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
2.2990 1.7402 1.0674 0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22138.72342380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.53615207
PAW double counting = 65412.42437861 -65551.13982980
entropy T*S EENTRO = 0.05276686
eigenvalues EBANDS = -6190.17502117
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56019241 eV
energy without entropy = -1428.61295927 energy(sigma->0) = -1428.57778137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.6618620E-02 (-0.6117301E-02)
number of electron 692.0000010 magnetization
augmentation part 29.4514704 magnetization
Broyden mixing:
rms(total) = 0.34238E-01 rms(broyden)= 0.34196E-01
rms(prec ) = 0.55086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
2.2282 1.9957 1.1228 1.1228 0.9840 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22144.19573763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.69720830
PAW double counting = 65386.78883117 -65525.46591153
entropy T*S EENTRO = 0.05335392
eigenvalues EBANDS = -6184.90934009
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56681103 eV
energy without entropy = -1428.62016496 energy(sigma->0) = -1428.58459568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1266593E-02 (-0.9470255E-03)
number of electron 692.0000010 magnetization
augmentation part 29.4434463 magnetization
Broyden mixing:
rms(total) = 0.19802E-01 rms(broyden)= 0.19777E-01
rms(prec ) = 0.35106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
2.3049 2.3049 1.2424 1.2424 0.9894 0.9894 0.7739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22150.88223113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.96062929
PAW double counting = 65383.69738031 -65522.33801378
entropy T*S EENTRO = 0.05201884
eigenvalues EBANDS = -6178.52264596
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56807763 eV
energy without entropy = -1428.62009646 energy(sigma->0) = -1428.58541724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1295817E-02 (-0.3942292E-03)
number of electron 692.0000010 magnetization
augmentation part 29.4410038 magnetization
Broyden mixing:
rms(total) = 0.11609E-01 rms(broyden)= 0.11587E-01
rms(prec ) = 0.20512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
2.5464 2.5464 1.5397 1.0020 1.0020 1.0650 1.0650 0.6350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22156.31845196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.15446242
PAW double counting = 65369.75087447 -65508.36093198
entropy T*S EENTRO = 0.05273036
eigenvalues EBANDS = -6173.31024993
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56678181 eV
energy without entropy = -1428.61951217 energy(sigma->0) = -1428.58435860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1596024E-02 (-0.2319183E-03)
number of electron 692.0000010 magnetization
augmentation part 29.4403371 magnetization
Broyden mixing:
rms(total) = 0.63071E-02 rms(broyden)= 0.62984E-02
rms(prec ) = 0.10466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
3.0304 2.5068 1.6191 1.0251 1.0251 1.1728 1.0746 1.0746 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22159.90933425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.27856831
PAW double counting = 65338.39641723 -65477.00311710
entropy T*S EENTRO = 0.05199720
eigenvalues EBANDS = -6169.84450198
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56518579 eV
energy without entropy = -1428.61718299 energy(sigma->0) = -1428.58251819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.5741144E-03 (-0.1074479E-03)
number of electron 692.0000010 magnetization
augmentation part 29.4405762 magnetization
Broyden mixing:
rms(total) = 0.38056E-02 rms(broyden)= 0.37999E-02
rms(prec ) = 0.59797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
3.5204 2.4179 1.8546 1.4005 1.0041 1.0041 1.0571 0.9619 0.9619 0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22161.14575068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.31301232
PAW double counting = 65321.15515449 -65459.76350829
entropy T*S EENTRO = 0.05175531
eigenvalues EBANDS = -6168.64005965
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56461167 eV
energy without entropy = -1428.61636698 energy(sigma->0) = -1428.58186344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1556910E-03 (-0.2451623E-04)
number of electron 692.0000010 magnetization
augmentation part 29.4396893 magnetization
Broyden mixing:
rms(total) = 0.24196E-02 rms(broyden)= 0.24171E-02
rms(prec ) = 0.37938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
3.7328 2.2937 2.1799 1.4852 1.0392 1.0392 1.0271 1.0271 0.9630 0.9630
0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22161.61832210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.32481720
PAW double counting = 65317.71462205 -65456.32481034
entropy T*S EENTRO = 0.05162378
eigenvalues EBANDS = -6168.17717139
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56445598 eV
energy without entropy = -1428.61607976 energy(sigma->0) = -1428.58166391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.5775454E-04 (-0.3575416E-05)
number of electron 692.0000010 magnetization
augmentation part 29.4396468 magnetization
Broyden mixing:
rms(total) = 0.12037E-02 rms(broyden)= 0.12025E-02
rms(prec ) = 0.22584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
4.1847 2.5118 2.5118 1.5303 1.5303 0.9970 0.9970 1.0072 1.0072 0.9173
0.9173 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22161.62223939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.31729597
PAW double counting = 65318.90169866 -65457.51166721
entropy T*S EENTRO = 0.05138893
eigenvalues EBANDS = -6168.16566000
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56439823 eV
energy without entropy = -1428.61578716 energy(sigma->0) = -1428.58152787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2995154E-04 (-0.1068275E-05)
number of electron 692.0000010 magnetization
augmentation part 29.4396881 magnetization
Broyden mixing:
rms(total) = 0.68094E-03 rms(broyden)= 0.67991E-03
rms(prec ) = 0.13660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
4.4879 2.7770 2.4294 1.7476 1.4466 1.0785 1.0785 0.9890 0.9890 0.9745
0.9629 0.9629 0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22161.53933211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.30589213
PAW double counting = 65318.73307295 -65457.34266680
entropy T*S EENTRO = 0.05115744
eigenvalues EBANDS = -6168.23727671
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56436827 eV
energy without entropy = -1428.61552572 energy(sigma->0) = -1428.58142076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.8876297E-05 (-0.3838286E-05)
number of electron 692.0000010 magnetization
augmentation part 29.4396881 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6705.56304779
-Hartree energ DENC = -22161.44912981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.29944258
PAW double counting = 65319.31904085 -65457.92818353
entropy T*S EENTRO = 0.05094156
eigenvalues EBANDS = -6168.32125586
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56435940 eV
energy without entropy = -1428.61530096 energy(sigma->0) = -1428.58133992
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1540 2 -55.2404 3 -55.2590 4 -57.1770 5 -55.0982
6 -55.3015 7 -55.3183 8 -55.2042 9 -57.2350 10 -57.2560
11 -55.3443 12 -54.4314 13 -54.3118 14 -55.8606 15 -54.3653
16 -54.4826 17 -55.6897 18 -54.2745 19 -54.3751 20 -55.4152
21 -54.4256 22 -54.2660 23 -57.4387 24 -55.5545 25 -55.5484
26 -57.4753 27 -55.4537 28 -55.5619 29 -55.5252 30 -55.3735
31 -57.4120 32 -57.4707 33 -55.3431 34 -54.1453 35 -54.1018
36 -55.4549 37 -53.9082 38 -54.1706 39 -55.6097 40 -54.1743
41 -54.3402 42 -55.2845 43 -54.3012 44 -54.1602 45 -57.3224
46 -55.3562 47 -55.4389 48 -57.3175 49 -55.3057 50 -55.5126
51 -55.2824 52 -55.2276 53 -56.9654 54 -57.5180 55 -55.4080
56 -54.2430 57 -54.3307 58 -55.7381 59 -54.2139 60 -54.3093
61 -56.0084 62 -54.4197 63 -54.5928 64 -55.4385 65 -54.6979
66 -54.5480 67 -57.2423 68 -55.4178 69 -55.4161 70 -57.2983
71 -55.2576 72 -55.3630 73 -55.4062 74 -55.3378 75 -57.3307
76 -57.1955 77 -55.3221 78 -54.1871 79 -54.2440 80 -55.7662
81 -54.1525 82 -54.2073 83 -56.4740 84 -55.0570 85 -55.0538
86 -56.0667 87 -55.2139 88 -54.6558 89 -57.8882 90 -55.6179
91 -55.6244 92 -57.7300 93 -55.4316 94 -55.4613 95 -55.4406
96 -55.4204 97 -57.3618 98 -57.3101 99 -55.4674 100 -54.5631
101 -54.4531 102 -55.8782 103 -54.3333 104 -54.5419 105 -55.4833
106 -53.8127 107 -53.8748 108 -53.6777 109 -54.0054 110 -54.0721
111 -70.2754 112 -70.6047 113 -70.9133 114 -70.8774 115 -70.6999
116 -70.5889 117 -70.6062 118 -70.6969 119 -71.1959 120 -70.8093
121 -77.2505 122 -75.8403 123 -75.8153 124 -75.9341 125 -75.9903
126 -76.8724 127 -76.1107 128 -76.1881 129 -76.1432 130 -76.1703
131 -77.3192 132 -76.0997 133 -75.9459 134 -75.5368 135 -75.7666
136 -77.1946 137 -75.8707 138 -76.0180 139 -76.0007 140 -75.9000
141 -77.1276 142 -76.7059 143 -76.4464 144 -76.0700 145 -75.9995
146 -37.9484 147 -38.1066 148 -37.5988 149 -37.6045 150 -37.7272
151 -37.7402 152 -37.4696 153 -37.4784 154 -37.7337 155 -37.6199
156 -38.3986 157 -38.2103 158 -37.2880 159 -37.4090 160 -36.9670
161 -37.2797 162 -37.3305 163 -37.4067 164 -37.5728 165 -37.4267
166 -38.2800 167 -38.1103 168 -37.2515 169 -37.7113 170 -37.4132
171 -37.4280 172 -37.6373 173 -37.7240 174 -38.0442 175 -37.8726
176 -38.1633 177 -38.2515 178 -37.2575 179 -37.6512 180 -37.3650
181 -37.1820 182 -37.8752 183 -38.0902 184 -38.1904 185 -37.7294
186 -38.3387 187 -38.3745 188 -37.7119 189 -37.7452 190 -37.6111
191 -37.8180 192 -36.8922 193 -37.0331 194 -37.3444 195 -37.5683
196 -39.8361 197 -36.8252
E-fermi : -0.3967 XC(G=0): -7.3544 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9691 2.00000
2 -22.6361 2.00000
3 -22.6302 2.00000
4 -22.6042 2.00000
5 -22.5939 2.00000
6 -22.5390 2.00000
7 -22.5324 2.00000
8 -22.5238 2.00000
9 -22.4429 2.00000
10 -22.4223 2.00000
11 -22.3767 2.00000
12 -22.3570 2.00000
13 -22.2899 2.00000
14 -22.2692 2.00000
15 -22.2090 2.00000
16 -22.0782 2.00000
17 -22.0567 2.00000
18 -21.9763 2.00000
19 -21.9042 2.00000
20 -21.8765 2.00000
21 -21.8341 2.00000
22 -21.8301 2.00000
23 -21.7472 2.00000
24 -21.7301 2.00000
25 -21.4718 2.00000
26 -20.2583 2.00000
27 -19.9301 2.00000
28 -19.8678 2.00000
29 -19.8609 2.00000
30 -19.7569 2.00000
31 -19.7172 2.00000
32 -19.7055 2.00000
33 -19.6653 2.00000
34 -19.6133 2.00000
35 -19.3569 2.00000
36 -18.1549 2.00000
37 -18.0806 2.00000
38 -17.9531 2.00000
39 -17.8995 2.00000
40 -17.7198 2.00000
41 -17.2626 2.00000
42 -17.1056 2.00000
43 -17.0777 2.00000
44 -16.9573 2.00000
45 -16.8723 2.00000
46 -16.8135 2.00000
47 -16.7272 2.00000
48 -16.6575 2.00000
49 -16.5606 2.00000
50 -16.3790 2.00000
51 -16.0081 2.00000
52 -15.9289 2.00000
53 -15.8328 2.00000
54 -15.7305 2.00000
55 -15.5987 2.00000
56 -15.3522 2.00000
57 -15.2772 2.00000
58 -15.2538 2.00000
59 -15.0650 2.00000
60 -14.9901 2.00000
61 -14.9631 2.00000
62 -14.7671 2.00000
63 -14.7344 2.00000
64 -14.6962 2.00000
65 -14.3945 2.00000
66 -14.3225 2.00000
67 -14.2745 2.00000
68 -14.2042 2.00000
69 -14.1765 2.00000
70 -14.1607 2.00000
71 -14.0699 2.00000
72 -14.0316 2.00000
73 -13.9868 2.00000
74 -13.9507 2.00000
75 -13.9074 2.00000
76 -13.8517 2.00000
77 -13.6900 2.00000
78 -13.6436 2.00000
79 -13.4654 2.00000
80 -13.3674 2.00000
81 -13.0301 2.00000
82 -12.9030 2.00000
83 -12.8840 2.00000
84 -12.7938 2.00000
85 -12.6407 2.00000
86 -12.5583 2.00000
87 -12.5264 2.00000
88 -12.5000 2.00000
89 -12.4315 2.00000
90 -12.2701 2.00000
91 -12.1618 2.00000
92 -11.9954 2.00000
93 -11.9646 2.00000
94 -11.7137 2.00000
95 -11.6967 2.00000
96 -11.6067 2.00000
97 -11.4473 2.00000
98 -11.4328 2.00000
99 -11.3133 2.00000
100 -11.1859 2.00000
101 -11.1597 2.00000
102 -11.0543 2.00000
103 -11.0323 2.00000
104 -10.9724 2.00000
105 -10.9473 2.00000
106 -10.8875 2.00000
107 -10.8149 2.00000
108 -10.6843 2.00000
109 -10.6291 2.00000
110 -10.5570 2.00000
111 -10.5339 2.00000
112 -10.5101 2.00000
113 -10.4056 2.00000
114 -10.3644 2.00000
115 -10.3110 2.00000
116 -10.2562 2.00000
117 -10.2485 2.00000
118 -10.1893 2.00000
119 -10.1668 2.00000
120 -10.0886 2.00000
121 -10.0493 2.00000
122 -9.9906 2.00000
123 -9.9049 2.00000
124 -9.7887 2.00000
125 -9.6992 2.00000
126 -9.5550 2.00000
127 -9.4572 2.00000
128 -9.4021 2.00000
129 -9.3101 2.00000
130 -9.2016 2.00000
131 -9.1573 2.00000
132 -9.1065 2.00000
133 -9.0682 2.00000
134 -9.0288 2.00000
135 -8.9340 2.00000
136 -8.8473 2.00000
137 -8.7995 2.00000
138 -8.7786 2.00000
139 -8.7685 2.00000
140 -8.6923 2.00000
141 -8.6783 2.00000
142 -8.4454 2.00000
143 -8.3779 2.00000
144 -8.3331 2.00000
145 -8.2655 2.00000
146 -8.1348 2.00000
147 -8.0984 2.00000
148 -8.0751 2.00000
149 -7.9994 2.00000
150 -7.8895 2.00000
151 -7.8456 2.00000
152 -7.8229 2.00000
153 -7.7772 2.00000
154 -7.7697 2.00000
155 -7.6935 2.00000
156 -7.6480 2.00000
157 -7.6066 2.00000
158 -7.5564 2.00000
159 -7.5148 2.00000
160 -7.3995 2.00000
161 -7.3798 2.00000
162 -7.3307 2.00000
163 -7.2921 2.00000
164 -7.2051 2.00000
165 -7.1798 2.00000
166 -7.1467 2.00000
167 -7.1310 2.00000
168 -7.1183 2.00000
169 -7.1082 2.00000
170 -7.0983 2.00000
171 -7.0452 2.00000
172 -7.0229 2.00000
173 -7.0053 2.00000
174 -6.9977 2.00000
175 -6.9555 2.00000
176 -6.9226 2.00000
177 -6.9001 2.00000
178 -6.8712 2.00000
179 -6.8446 2.00000
180 -6.8085 2.00000
181 -6.7993 2.00000
182 -6.7835 2.00000
183 -6.7345 2.00000
184 -6.7270 2.00000
185 -6.6782 2.00000
186 -6.6755 2.00000
187 -6.6523 2.00000
188 -6.6252 2.00000
189 -6.5783 2.00000
190 -6.5649 2.00000
191 -6.5133 2.00000
192 -6.4701 2.00000
193 -6.4516 2.00000
194 -6.4372 2.00000
195 -6.3922 2.00000
196 -6.3730 2.00000
197 -6.3665 2.00000
198 -6.3419 2.00000
199 -6.3259 2.00000
200 -6.2853 2.00000
201 -6.2540 2.00000
202 -6.2203 2.00000
203 -6.1922 2.00000
204 -6.1711 2.00000
205 -6.1437 2.00000
206 -6.1179 2.00000
207 -6.0956 2.00000
208 -6.0822 2.00000
209 -6.0374 2.00000
210 -6.0198 2.00000
211 -5.9992 2.00000
212 -5.9885 2.00000
213 -5.9454 2.00000
214 -5.9340 2.00000
215 -5.9094 2.00000
216 -5.8957 2.00000
217 -5.8834 2.00000
218 -5.8585 2.00000
219 -5.8465 2.00000
220 -5.8215 2.00000
221 -5.7874 2.00000
222 -5.7601 2.00000
223 -5.7494 2.00000
224 -5.7046 2.00000
225 -5.6899 2.00000
226 -5.6760 2.00000
227 -5.6244 2.00000
228 -5.6053 2.00000
229 -5.5623 2.00000
230 -5.5404 2.00000
231 -5.5227 2.00000
232 -5.5108 2.00000
233 -5.5033 2.00000
234 -5.4538 2.00000
235 -5.4397 2.00000
236 -5.3860 2.00000
237 -5.3664 2.00000
238 -5.3483 2.00000
239 -5.3131 2.00000
240 -5.2926 2.00000
241 -5.2669 2.00000
242 -5.2426 2.00000
243 -5.2272 2.00000
244 -5.1940 2.00000
245 -5.1824 2.00000
246 -5.1659 2.00000
247 -5.1056 2.00000
248 -5.0952 2.00000
249 -5.0857 2.00000
250 -5.0620 2.00000
251 -5.0467 2.00000
252 -4.9975 2.00000
253 -4.9733 2.00000
254 -4.9581 2.00000
255 -4.9245 2.00000
256 -4.9086 2.00000
257 -4.8419 2.00000
258 -4.8309 2.00000
259 -4.8103 2.00000
260 -4.7741 2.00000
261 -4.7570 2.00000
262 -4.7277 2.00000
263 -4.6838 2.00000
264 -4.6286 2.00000
265 -4.6084 2.00000
266 -4.5463 2.00000
267 -4.4793 2.00000
268 -4.3890 2.00000
269 -4.3369 2.00000
270 -4.3097 2.00000
271 -4.2846 2.00000
272 -4.1446 2.00000
273 -4.1257 2.00000
274 -4.1022 2.00000
275 -4.0737 2.00000
276 -3.9945 2.00000
277 -3.9805 2.00000
278 -3.8652 2.00000
279 -3.8045 2.00000
280 -3.7039 2.00000
281 -3.6056 2.00000
282 -3.5685 2.00000
283 -3.4446 2.00000
284 -3.4360 2.00000
285 -3.4256 2.00000
286 -3.4069 2.00000
287 -3.2697 2.00000
288 -3.1339 2.00000
289 -3.0544 2.00000
290 -2.9815 2.00000
291 -2.9356 2.00000
292 -2.9064 2.00000
293 -2.8738 2.00000
294 -2.8665 2.00000
295 -2.8458 2.00000
296 -2.8085 2.00000
297 -2.7781 2.00000
298 -2.7486 2.00000
299 -2.7347 2.00000
300 -2.6761 2.00000
301 -2.6263 2.00000
302 -2.6183 2.00000
303 -2.5978 2.00000
304 -2.5529 2.00000
305 -2.5136 2.00000
306 -2.4915 2.00000
307 -2.4730 2.00000
308 -2.3930 2.00000
309 -2.3760 2.00000
310 -2.3635 2.00000
311 -2.3502 2.00000
312 -2.3163 2.00000
313 -2.3028 2.00000
314 -2.2884 2.00000
315 -2.2349 2.00000
316 -2.2190 2.00000
317 -2.1819 2.00000
318 -2.0721 2.00000
319 -1.9863 2.00000
320 -1.9423 2.00000
321 -1.9072 2.00000
322 -1.8610 2.00000
323 -1.8491 2.00000
324 -1.8235 2.00000
325 -1.8110 2.00000
326 -1.7970 2.00000
327 -1.7710 2.00000
328 -1.7410 2.00000
329 -1.6947 2.00000
330 -1.6531 2.00000
331 -1.6440 2.00000
332 -1.5671 2.00000
333 -1.5556 2.00000
334 -1.5041 2.00000
335 -1.5023 2.00000
336 -1.4703 2.00000
337 -1.4548 2.00000
338 -1.4130 2.00000
339 -1.3730 2.00000
340 -1.3242 2.00000
341 -1.1992 2.00000
342 -0.8742 2.00377
343 -0.7029 2.05252
344 -0.6494 2.07047
345 -0.5557 1.97745
346 -0.5301 1.89579
347 0.4767 -0.00000
348 0.5694 -0.00000
349 0.7752 -0.00000
350 0.8506 -0.00000
351 0.9993 -0.00000
352 1.1417 -0.00000
353 1.5942 -0.00000
354 1.6127 -0.00000
355 1.7615 -0.00000
356 1.7850 -0.00000
357 1.8346 -0.00000
358 1.8923 -0.00000
359 1.9242 -0.00000
360 2.0945 -0.00000
361 2.1750 -0.00000
362 2.6521 -0.00000
363 2.8966 -0.00000
364 3.0006 -0.00000
365 3.0173 -0.00000
366 3.0705 -0.00000
367 3.1572 -0.00000
368 3.1917 -0.00000
369 3.2116 -0.00000
370 3.2874 -0.00000
371 3.3061 -0.00000
372 3.3473 -0.00000
373 3.3669 -0.00000
374 3.4693 -0.00000
375 3.5340 -0.00000
376 3.5440 -0.00000
377 3.5812 -0.00000
378 3.6004 -0.00000
379 3.6819 -0.00000
380 3.7570 -0.00000
381 3.7885 -0.00000
382 3.9743 -0.00000
383 4.0604 -0.00000
384 4.1697 -0.00000
385 4.3899 -0.00000
386 4.5489 -0.00000
387 4.5802 -0.00000
388 4.6213 -0.00000
389 4.6306 -0.00000
390 4.6566 -0.00000
391 4.7121 -0.00000
392 4.7378 -0.00000
393 4.7797 -0.00000
394 4.8033 -0.00000
395 4.8533 -0.00000
396 4.9220 -0.00000
397 4.9374 0.00000
398 4.9666 0.00000
399 4.9915 0.00000
400 5.0204 0.00000
401 5.0375 0.00000
402 5.0844 0.00000
403 5.0879 0.00000
404 5.1187 0.00000
405 5.2075 0.00000
406 5.2337 0.00000
407 5.3610 0.00000
408 5.4090 0.00000
409 5.4555 0.00000
410 5.5223 0.00000
411 5.5989 0.00000
412 5.6565 0.00000
413 5.6951 0.00000
414 5.7915 0.00000
415 5.8657 0.00000
416 5.9369 0.00000
417 5.9796 0.00000
418 6.0762 0.00000
419 6.1382 0.00000
420 6.1631 0.00000
421 6.2025 0.00000
422 6.2630 0.00000
423 6.3131 0.00000
424 6.3479 0.00000
425 6.3546 0.00000
426 6.4106 0.00000
427 6.5032 0.00000
428 6.5471 0.00000
429 6.5794 0.00000
430 6.6542 0.00000
431 6.6756 0.00000
432 6.7077 0.00000
433 6.7164 0.00000
434 6.7600 0.00000
435 6.7755 0.00000
436 6.8299 0.00000
437 6.8619 0.00000
438 6.8908 0.00000
439 6.9199 0.00000
440 6.9774 0.00000
441 6.9896 0.00000
442 7.0167 0.00000
443 7.0639 0.00000
444 7.1162 0.00000
445 7.1350 0.00000
446 7.1668 0.00000
447 7.2286 0.00000
448 7.2618 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.585 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.077 -4.329 -0.453 -0.033 -0.320 -0.105 -0.003 -0.071
-4.329 2.217 0.286 0.053 0.244 0.067 0.003 0.046
-0.453 0.286 1.879 -0.201 0.246 0.203 -0.039 0.035
-0.033 0.053 -0.201 1.393 0.205 -0.039 0.118 0.027
-0.320 0.244 0.246 0.205 1.525 0.035 0.027 0.130
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3782.53528 68.58513 -2991.87836 -202.68947 2250.66089 1113.03157
Hartree 6007.47859 9643.49062 6510.49568 -322.16766 1148.50974 207.79361
E(xc) -2770.27853 -2772.42707 -2770.20222 0.98453 5.78062 4.86788
Local -10858.05629-18436.23580-12208.98864 551.15873 -3328.42262 -1242.57297
n-local -1255.84922 -1255.85475 -1255.12221 -7.96588 -0.10443 -5.03671
augment 137.15629 139.49595 140.95095 -0.37710 2.29118 0.26836
Kinetic 11587.22428 11695.70597 11655.23695 -17.91046 -80.16359 -75.51690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -39.0457865 -21.4255583 -23.6934571 1.0326829 -1.4482063 2.8348502
in kB -25.4650428 -13.9734094 -15.4524970 0.6734994 -0.9444972 1.8488443
external PRESSURE = -18.2969831 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.489E+02 -.139E+02 -.768E+02 0.525E+02 0.150E+02 0.791E+02 -.355E+01 -.115E+01 -.224E+01 0.226E-02 0.190E-02 -.148E-03
-.550E+02 0.705E+02 -.958E+02 0.555E+02 -.711E+02 0.964E+02 -.533E+00 0.627E+00 -.575E+00 0.253E-02 0.132E-02 0.577E-03
-.516E+02 -.259E+02 -.182E+02 0.523E+02 0.270E+02 0.180E+02 -.626E+00 -.105E+01 0.218E+00 0.302E-02 -.315E-03 0.622E-03
-.301E+02 -.303E+01 -.399E+01 0.337E+02 0.385E+01 0.664E+01 -.356E+01 -.814E+00 -.264E+01 0.288E-02 -.123E-02 0.653E-03
-.539E+02 -.756E+02 -.492E+01 0.540E+02 0.789E+02 0.327E+01 -.191E+00 -.340E+01 0.166E+01 0.342E-02 -.947E-03 0.898E-03
-.587E+02 -.867E+01 0.219E+01 0.581E+02 0.918E+01 -.334E+01 0.522E+00 -.485E+00 0.111E+01 0.207E-02 -.558E-03 0.197E-02
-.390E+02 0.109E+03 -.433E+02 0.386E+02 -.110E+03 0.431E+02 0.432E+00 0.106E+01 0.264E+00 0.163E-02 0.249E-02 0.160E-02
-.352E+02 0.148E+03 -.124E+03 0.350E+02 -.151E+03 0.125E+03 0.252E+00 0.294E+01 -.118E+01 0.237E-02 0.317E-02 0.899E-03
-.910E+01 0.692E+02 0.271E+02 0.657E+01 -.700E+02 -.306E+02 0.252E+01 0.762E+00 0.345E+01 0.638E-03 0.492E-02 0.152E-02
-.434E+02 0.227E+02 0.226E+02 0.405E+02 -.247E+02 -.255E+02 0.289E+01 0.194E+01 0.284E+01 0.103E-02 -.288E-02 0.334E-02
-.337E+02 0.226E+02 0.747E+01 0.350E+02 -.201E+02 -.186E+01 -.132E+01 -.251E+01 -.556E+01 0.380E-03 0.349E-03 0.317E-02
-.973E+02 -.433E+02 0.116E+03 0.988E+02 0.439E+02 -.118E+03 -.155E+01 -.713E+00 0.127E+01 -.156E-02 -.165E-02 0.274E-02
-.613E+02 -.903E+02 0.915E+02 0.632E+02 0.918E+02 -.920E+02 -.197E+01 -.146E+01 0.619E+00 -.140E-02 -.288E-02 0.103E-02
0.359E+02 -.286E+01 0.102E+03 -.360E+02 -.390E+00 -.108E+03 0.910E-01 0.322E+01 0.673E+01 0.896E-03 -.232E-02 -.270E-02
0.147E+03 0.604E+02 -.581E+01 -.148E+03 -.610E+02 0.689E+01 0.136E+01 0.644E+00 -.104E+01 0.239E-02 -.349E-03 -.170E-02
0.129E+03 0.997E+02 0.462E+01 -.130E+03 -.101E+03 -.467E+01 0.148E+01 0.900E+00 -.265E-01 0.249E-02 0.886E-03 0.532E-03
-.144E+02 -.722E+02 0.703E+02 0.181E+02 0.788E+02 -.686E+02 -.356E+01 -.654E+01 -.170E+01 0.147E-03 -.237E-02 -.145E-02
-.102E+03 0.105E+02 0.626E+02 0.104E+03 -.121E+02 -.629E+02 -.201E+01 0.160E+01 0.273E+00 -.394E-02 -.226E-02 -.104E-02
-.139E+03 -.168E+02 0.234E+02 0.142E+03 0.164E+02 -.237E+02 -.227E+01 0.410E+00 0.340E+00 -.387E-02 -.306E-02 -.910E-03
-.242E+02 -.195E+01 0.367E+02 0.215E+02 -.344E+01 -.398E+02 0.250E+01 0.535E+01 0.315E+01 -.228E-02 -.344E-02 -.155E-02
0.616E+02 -.841E+02 0.125E+02 -.629E+02 0.849E+02 -.118E+02 0.150E+01 -.822E+00 -.716E+00 0.269E-03 -.344E-02 -.119E-02
0.924E+02 -.598E+02 0.640E+02 -.944E+02 0.598E+02 -.641E+02 0.203E+01 -.574E-01 0.575E-01 0.239E-02 -.358E-02 -.859E-03
-.337E+02 -.161E+02 -.253E+02 0.346E+02 0.196E+02 0.277E+02 -.913E+00 -.354E+01 -.233E+01 -.279E-02 -.846E-03 -.267E-02
-.427E+02 0.284E+02 -.465E+02 0.436E+02 -.283E+02 0.474E+02 -.970E+00 -.432E-01 -.929E+00 -.112E-02 0.184E-03 -.135E-02
0.348E+02 -.462E+02 -.114E+02 -.353E+02 0.472E+02 0.117E+02 0.497E+00 -.108E+01 -.324E+00 -.122E-02 -.120E-03 -.107E-02
-.283E+02 -.313E+02 -.222E+02 0.298E+02 0.343E+02 0.251E+02 -.152E+01 -.296E+01 -.293E+01 -.164E-02 -.187E-02 -.142E-02
0.106E+03 -.649E+02 -.311E+01 -.109E+03 0.667E+02 0.185E+01 0.234E+01 -.178E+01 0.131E+01 -.150E-02 0.655E-03 -.119E-02
0.981E+02 -.186E+02 -.291E+02 -.990E+02 0.185E+02 0.283E+02 0.930E+00 0.242E-01 0.779E+00 -.124E-02 -.392E-04 -.842E-03
0.290E+02 0.521E+02 -.655E+02 -.286E+02 -.533E+02 0.654E+02 -.399E+00 0.124E+01 0.123E+00 -.531E-03 0.134E-03 -.122E-02
-.475E+02 0.838E+02 -.770E+02 0.499E+02 -.860E+02 0.786E+02 -.250E+01 0.212E+01 -.170E+01 -.346E-03 0.814E-03 -.138E-02
0.823E+02 0.266E+02 -.412E+02 -.842E+02 -.296E+02 0.388E+02 0.201E+01 0.299E+01 0.245E+01 0.828E-04 -.590E-04 -.986E-03
0.637E+02 0.171E+02 -.506E+02 -.650E+02 -.207E+02 0.489E+02 0.126E+01 0.376E+01 0.173E+01 -.208E-02 0.967E-04 -.402E-03
0.785E+02 -.552E+02 -.589E+02 -.743E+02 0.606E+02 0.598E+02 -.416E+01 -.547E+01 -.829E+00 -.334E-03 -.115E-02 -.216E-03
0.262E+02 0.596E+02 -.141E+03 -.258E+02 -.609E+02 0.143E+03 -.421E+00 0.137E+01 -.255E+01 0.753E-03 -.150E-02 -.268E-03
-.404E+02 0.555E+02 -.125E+03 0.415E+02 -.560E+02 0.126E+03 -.110E+01 0.448E+00 -.149E+01 0.185E-02 -.273E-02 -.177E-03
0.705E+02 0.119E+02 -.212E+01 -.759E+02 -.166E+02 0.185E+01 0.536E+01 0.469E+01 0.200E+00 0.789E-03 -.309E-02 -.968E-03
0.116E+03 -.856E+02 0.767E+02 -.117E+03 0.882E+02 -.788E+02 0.651E+00 -.263E+01 0.219E+01 -.202E-03 -.156E-02 -.185E-02
0.135E+03 -.808E+02 0.653E+02 -.136E+03 0.818E+02 -.674E+02 0.110E+01 -.934E+00 0.205E+01 -.900E-03 -.113E-02 -.115E-02
-.434E+02 -.888E+01 -.558E+02 0.451E+02 0.111E+02 0.622E+02 -.167E+01 -.222E+01 -.639E+01 0.249E-02 -.178E-02 0.219E-03
-.162E+03 0.334E+01 0.335E+01 0.164E+03 -.400E+01 -.455E+01 -.210E+01 0.629E+00 0.113E+01 0.406E-02 -.327E-02 -.294E-03
-.189E+03 -.178E+02 -.249E+02 0.191E+03 0.174E+02 0.251E+02 -.222E+01 0.386E+00 -.113E+00 0.403E-02 -.399E-02 0.968E-03
-.759E+02 -.290E+02 0.208E+02 0.751E+02 0.280E+02 -.273E+02 0.672E+00 0.976E+00 0.648E+01 0.282E-02 -.257E-02 0.142E-02
0.793E+02 -.501E+02 -.407E+02 -.806E+02 0.506E+02 0.415E+02 0.146E+01 -.491E+00 -.633E+00 0.632E-03 -.168E-02 0.634E-03
0.129E+03 -.951E+01 -.146E+02 -.131E+03 0.974E+01 0.142E+02 0.217E+01 -.247E+00 0.302E+00 0.612E-03 -.152E-02 0.369E-03
-.299E+02 -.764E+01 -.345E+02 0.296E+02 0.960E+01 0.384E+02 0.257E+00 -.199E+01 -.388E+01 0.248E-02 -.221E-02 0.136E-02
0.478E+02 0.295E+02 0.790E+01 -.486E+02 -.297E+02 -.688E+01 0.854E+00 0.308E+00 -.982E+00 0.235E-02 -.144E-02 0.174E-02
-.515E+02 -.600E+02 0.580E+02 0.520E+02 0.609E+02 -.575E+02 -.638E+00 -.980E+00 -.467E+00 0.363E-02 -.161E-02 0.225E-02
-.410E+02 -.479E+02 0.127E+02 0.403E+02 0.486E+02 -.864E+01 0.735E+00 -.711E+00 -.408E+01 0.352E-02 -.249E-02 0.228E-02
-.102E+03 -.786E+02 0.983E+02 0.105E+03 0.804E+02 -.984E+02 -.245E+01 -.187E+01 0.143E+00 0.415E-02 -.103E-02 0.944E-03
-.189E+02 -.168E+02 0.917E+02 0.197E+02 0.167E+02 -.924E+02 -.801E+00 0.559E-01 0.622E+00 0.303E-02 -.101E-02 -.663E-03
0.113E+03 0.443E+02 0.790E+02 -.114E+03 -.449E+02 -.793E+02 0.910E+00 0.692E+00 0.322E+00 0.200E-02 -.123E-02 -.848E-03
0.138E+03 0.832E+02 0.269E+02 -.140E+03 -.855E+02 -.267E+02 0.261E+01 0.227E+01 -.286E+00 0.877E-03 -.136E-02 0.754E-03
0.748E+02 0.295E+02 0.622E+02 -.738E+02 -.307E+02 -.658E+02 -.117E+01 0.118E+01 0.360E+01 0.310E-03 -.938E-03 -.178E-02
-.182E+02 -.434E+02 0.113E+02 0.172E+02 0.468E+02 -.158E+02 0.966E+00 -.343E+01 0.450E+01 0.281E-02 0.282E-03 -.163E-02
0.383E+02 -.164E+02 -.699E+02 -.400E+02 0.181E+02 0.757E+02 0.166E+01 -.173E+01 -.571E+01 0.875E-03 0.126E-02 -.139E-02
0.160E+03 0.211E+02 0.553E+01 -.162E+03 -.218E+02 -.710E+01 0.249E+01 0.737E+00 0.151E+01 -.919E-03 0.116E-02 -.162E-02
0.157E+03 0.153E+02 -.282E+02 -.158E+03 -.159E+02 0.280E+02 0.157E+01 0.617E+00 0.253E+00 -.978E-03 0.110E-02 -.149E-02
-.163E+02 -.381E+02 -.246E+02 0.181E+02 0.363E+02 0.172E+02 -.170E+01 0.178E+01 0.727E+01 0.144E-03 0.143E-02 -.110E-02
-.150E+03 -.869E+02 -.125E+03 0.152E+03 0.876E+02 0.126E+03 -.177E+01 -.717E+00 -.849E+00 0.177E-02 0.193E-02 -.134E-02
-.144E+03 -.393E+02 -.988E+02 0.147E+03 0.390E+02 0.991E+02 -.232E+01 0.266E+00 -.344E+00 0.181E-02 0.168E-02 -.142E-02
0.256E+01 -.255E+02 -.148E+02 -.855E+01 0.289E+02 0.171E+02 0.598E+01 -.343E+01 -.245E+01 -.173E-02 0.180E-02 0.613E-03
0.367E+02 -.371E+02 0.103E+03 -.372E+02 0.376E+02 -.106E+03 0.466E+00 -.545E+00 0.266E+01 -.129E-02 0.200E-02 -.385E-04
0.965E+02 -.613E+02 0.128E+03 -.973E+02 0.622E+02 -.129E+03 0.924E+00 -.955E+00 0.110E+01 -.206E-02 0.250E-02 0.656E-03
0.312E+02 0.410E+02 0.467E+02 -.275E+02 -.449E+02 -.497E+02 -.362E+01 0.384E+01 0.305E+01 -.299E-02 0.262E-02 0.118E-02
-.165E+02 0.501E+02 -.114E+03 0.165E+02 -.499E+02 0.115E+03 0.479E-01 -.216E+00 -.961E+00 -.214E-02 0.131E-02 0.671E-03
-.748E+02 0.535E+02 -.955E+02 0.758E+02 -.543E+02 0.967E+02 -.101E+01 0.810E+00 -.114E+01 -.148E-02 0.122E-02 0.918E-03
0.545E+02 -.160E+01 0.414E+02 -.562E+02 0.424E+01 -.386E+02 0.165E+01 -.273E+01 -.281E+01 -.264E-02 0.393E-02 0.534E-04
0.823E+02 0.502E+02 0.430E+02 -.834E+02 -.507E+02 -.426E+02 0.114E+01 0.537E+00 -.428E+00 -.293E-02 0.428E-02 -.137E-02
-.299E+02 -.222E+02 0.202E+02 0.300E+02 0.231E+02 -.195E+02 -.174E+00 -.946E+00 -.655E+00 -.460E-02 0.368E-02 -.133E-02
0.389E+02 -.110E+02 0.200E+02 -.411E+02 0.129E+02 -.170E+02 0.238E+01 -.179E+01 -.306E+01 -.462E-02 0.315E-02 -.142E-03
-.116E+03 -.448E+02 -.509E+01 0.119E+03 0.469E+02 0.507E+01 -.271E+01 -.210E+01 0.112E+00 -.457E-02 0.280E-02 -.245E-02
-.792E+02 0.195E+02 -.182E+02 0.802E+02 -.193E+02 0.178E+02 -.110E+01 -.255E+00 0.389E+00 -.298E-02 0.247E-02 -.344E-02
0.572E+02 0.915E+02 -.325E+00 -.577E+02 -.922E+02 -.377E+00 0.582E+00 0.750E+00 0.700E+00 -.103E-02 0.300E-02 -.331E-02
0.138E+03 0.969E+02 0.391E+02 -.141E+03 -.987E+02 -.394E+02 0.245E+01 0.174E+01 0.151E+00 -.100E-02 0.380E-02 -.250E-02
-.637E+01 0.756E+02 0.273E+01 0.861E+01 -.780E+02 -.535E+01 -.240E+01 0.227E+01 0.267E+01 0.326E-03 0.255E-02 -.213E-02
-.512E+02 0.438E+02 -.437E+02 0.524E+02 -.467E+02 0.408E+02 -.116E+01 0.291E+01 0.294E+01 -.297E-02 0.165E-02 -.325E-02
-.176E+02 0.743E+00 -.742E+02 0.145E+02 0.459E+01 0.763E+02 0.295E+01 -.531E+01 -.212E+01 0.537E-03 -.504E-03 -.208E-02
0.755E+02 0.654E+02 0.530E+02 -.772E+02 -.671E+02 -.544E+02 0.183E+01 0.163E+01 0.148E+01 0.377E-02 -.987E-03 -.110E-02
0.715E+02 0.624E+02 0.148E+02 -.736E+02 -.632E+02 -.151E+02 0.210E+01 0.803E+00 0.344E+00 0.467E-02 -.232E-02 -.134E-02
-.759E+02 0.335E+02 -.644E+02 0.792E+02 -.401E+02 0.631E+02 -.323E+01 0.659E+01 0.133E+01 0.354E-02 -.403E-02 -.275E-02
-.142E+03 -.662E+02 -.143E+03 0.144E+03 0.674E+02 0.144E+03 -.177E+01 -.117E+01 -.882E+00 0.464E-03 -.334E-02 -.372E-02
-.154E+03 -.242E+02 -.147E+03 0.157E+03 0.243E+02 0.148E+03 -.257E+01 -.103E+00 -.147E+01 -.102E-02 -.208E-02 -.291E-02
-.466E+02 -.543E+02 0.328E+02 0.437E+02 0.542E+02 -.367E+02 0.298E+01 0.123E+00 0.391E+01 0.103E-02 0.137E-02 -.121E-02
0.274E+00 -.714E+02 -.452E+02 0.404E+00 0.727E+02 0.472E+02 -.655E+00 -.125E+01 -.200E+01 0.105E-02 0.240E-02 -.434E-03
0.118E+03 0.237E+01 0.130E+02 -.120E+03 -.349E+01 -.123E+02 0.202E+01 0.110E+01 -.740E+00 0.128E-02 0.179E-02 0.726E-03
-.228E+02 0.764E+01 0.833E+02 0.265E+02 -.111E+02 -.797E+02 -.364E+01 0.350E+01 -.362E+01 0.221E-02 0.135E-02 0.114E-02
-.832E+02 -.704E+02 0.155E+03 0.848E+02 0.709E+02 -.157E+03 -.162E+01 -.615E+00 0.144E+01 0.244E-02 0.154E-02 0.511E-03
-.135E+03 -.559E+02 0.690E+02 0.138E+03 0.557E+02 -.692E+02 -.320E+01 0.175E+00 0.957E-01 0.152E-02 0.115E-02 -.941E-03
0.402E+02 -.226E+02 0.553E+02 -.407E+02 0.270E+02 -.577E+02 0.557E+00 -.442E+01 0.251E+01 0.116E-02 0.139E-02 0.111E-02
0.100E+02 -.263E+02 -.190E+02 -.107E+02 0.278E+02 0.189E+02 0.715E+00 -.153E+01 0.549E-01 0.674E-03 0.117E-02 -.218E-04
-.760E+02 0.763E+01 0.110E+03 0.761E+02 -.676E+01 -.112E+03 -.872E-01 -.864E+00 0.137E+01 0.120E-02 0.158E-02 0.171E-03
-.158E+02 -.257E+02 0.967E+02 0.135E+02 0.297E+02 -.983E+02 0.230E+01 -.397E+01 0.159E+01 0.161E-02 0.235E-02 0.790E-03
-.132E+03 0.535E+02 0.166E+03 0.133E+03 -.541E+02 -.169E+03 -.918E+00 0.634E+00 0.296E+01 0.164E-02 0.567E-03 0.368E-03
-.105E+03 0.535E+02 0.793E+02 0.105E+03 -.543E+02 -.800E+02 -.538E+00 0.737E+00 0.709E+00 0.151E-04 -.687E-03 0.888E-03
-.441E+02 -.331E+01 -.801E+02 0.443E+02 0.300E+01 0.809E+02 -.200E+00 0.315E+00 -.834E+00 -.105E-02 -.500E-03 0.192E-03
0.243E+02 -.375E+02 -.135E+03 -.259E+02 0.384E+02 0.138E+03 0.161E+01 -.909E+00 -.269E+01 -.359E-03 0.352E-03 -.938E-04
-.175E+02 0.207E+02 -.456E+02 0.198E+02 -.243E+02 0.467E+02 -.226E+01 0.359E+01 -.113E+01 -.338E-02 -.456E-03 0.723E-03
-.279E+02 0.701E+02 0.357E+02 0.304E+02 -.731E+02 -.333E+02 -.253E+01 0.303E+01 -.237E+01 -.155E-02 -.110E-02 0.129E-02
0.405E+02 -.330E+02 0.623E+02 -.437E+02 0.378E+02 -.647E+02 0.316E+01 -.491E+01 0.231E+01 -.448E-02 -.200E-02 0.191E-02
0.656E+02 0.825E+02 0.156E+03 -.662E+02 -.841E+02 -.157E+03 0.613E+00 0.165E+01 0.113E+01 -.530E-02 -.337E-02 0.254E-02
0.832E+02 0.481E+02 0.160E+03 -.841E+02 -.490E+02 -.162E+03 0.101E+01 0.823E+00 0.174E+01 -.428E-02 -.444E-02 0.308E-02
0.185E+02 0.136E+02 0.299E+02 -.142E+02 -.191E+02 -.285E+02 -.430E+01 0.551E+01 -.131E+01 -.213E-02 -.422E-02 0.328E-02
-.863E+01 -.110E+03 -.652E+02 0.893E+01 0.112E+03 0.664E+02 -.319E+00 -.191E+01 -.128E+01 -.335E-02 -.246E-02 0.305E-02
-.450E+02 -.962E+02 -.712E+02 0.459E+02 0.969E+02 0.726E+02 -.934E+00 -.670E+00 -.137E+01 -.398E-02 -.210E-02 0.234E-02
0.638E+02 -.461E+01 0.320E+02 -.678E+02 0.658E+01 -.385E+02 0.401E+01 -.192E+01 0.649E+01 -.104E-02 -.837E-03 0.117E-02
0.111E+03 -.470E+02 -.869E+02 -.113E+03 0.479E+02 0.888E+02 0.193E+01 -.101E+01 -.189E+01 -.479E-03 0.134E-02 0.134E-02
0.108E+03 -.730E+02 -.423E+02 -.109E+03 0.737E+02 0.420E+02 0.992E+00 -.701E+00 0.335E+00 -.504E-03 0.249E-02 0.699E-04
0.441E+02 -.430E+02 0.303E+02 -.453E+02 0.438E+02 -.321E+02 0.131E+01 -.862E+00 0.176E+01 -.732E-03 0.779E-03 -.147E-02
-.270E+02 0.437E+02 0.584E+02 0.266E+02 -.435E+02 -.594E+02 0.276E+00 -.200E+00 0.110E+01 -.854E-03 -.310E-03 -.188E-02
-.616E+02 0.706E+02 0.539E+02 0.627E+02 -.711E+02 -.551E+02 -.108E+01 0.461E+00 0.121E+01 -.905E-03 -.884E-03 -.126E-03
0.109E+03 0.482E+01 0.637E+02 -.114E+03 -.466E+01 -.653E+02 0.498E+01 -.164E+00 0.159E+01 0.207E-02 0.132E-04 0.154E-03
-.130E+03 0.354E+02 -.832E+01 0.139E+03 -.366E+02 0.720E+01 -.840E+01 0.116E+01 0.104E+01 0.860E-03 0.143E-02 0.478E-02
-.409E+02 0.386E+02 0.494E+02 0.428E+02 -.402E+02 -.524E+02 -.188E+01 0.161E+01 0.303E+01 -.341E-02 -.385E-02 -.273E-02
0.833E+02 -.724E+02 -.119E+03 -.845E+02 0.749E+02 0.124E+03 0.119E+01 -.249E+01 -.465E+01 -.787E-03 0.223E-04 0.651E-04
-.972E+02 -.133E+02 0.720E+02 0.101E+03 0.122E+02 -.742E+02 -.357E+01 0.109E+01 0.226E+01 0.436E-02 -.328E-02 0.179E-02
0.696E+02 0.191E+01 -.729E+02 -.679E+02 -.332E+01 0.747E+02 -.169E+01 0.138E+01 -.185E+01 0.233E-02 0.613E-03 -.114E-02
0.326E+02 0.627E+02 0.116E+03 -.345E+02 -.645E+02 -.120E+03 0.188E+01 0.171E+01 0.357E+01 -.489E-02 0.423E-02 0.600E-03
-.182E+01 0.213E+02 -.135E+03 0.238E+01 -.218E+02 0.140E+03 -.550E+00 0.496E+00 -.540E+01 -.114E-02 0.196E-02 -.250E-02
0.100E+02 0.886E+02 0.816E+02 -.130E+02 -.954E+02 -.838E+02 0.302E+01 0.680E+01 0.224E+01 0.243E-02 0.151E-02 0.136E-02
0.656E+02 -.282E+02 0.687E+02 -.667E+02 0.288E+02 -.705E+02 0.113E+01 -.580E+00 0.184E+01 -.469E-02 -.865E-03 0.111E-02
0.134E+03 0.955E+01 0.188E+02 -.159E+03 -.246E+02 0.114E+02 0.247E+02 0.151E+02 -.302E+02 0.204E-02 -.172E-02 -.277E-02
0.657E+02 0.173E+03 -.168E+03 -.855E+02 -.222E+03 0.181E+03 0.198E+02 0.497E+02 -.124E+02 0.227E-02 0.407E-02 -.133E-02
0.709E+02 -.187E+03 0.237E+03 -.814E+02 0.228E+03 -.272E+03 0.105E+02 -.414E+02 0.349E+02 0.446E-02 -.201E-02 0.596E-03
-.278E+02 0.285E+03 -.141E+03 0.369E+02 -.328E+03 0.175E+03 -.910E+01 0.434E+02 -.344E+02 0.380E-03 0.755E-02 0.321E-02
-.168E+03 -.277E+03 0.216E+02 0.182E+03 0.330E+03 -.289E+02 -.141E+02 -.533E+02 0.727E+01 0.207E-02 -.485E-02 0.354E-02
-.644E+02 -.228E+02 0.106E+03 0.843E+02 0.349E+02 -.143E+03 -.200E+02 -.121E+02 0.375E+02 0.429E-02 -.287E-02 -.240E-02
-.105E+03 0.246E+03 -.118E+03 0.133E+03 -.293E+03 0.134E+03 -.277E+02 0.472E+02 -.160E+02 -.376E-02 -.174E-02 -.458E-02
0.159E+03 -.626E+02 0.175E+03 -.196E+03 0.791E+02 -.211E+03 0.380E+02 -.165E+02 0.361E+02 -.205E-02 -.117E-02 -.167E-02
-.116E+03 0.822E+02 -.248E+03 0.158E+03 -.996E+02 0.281E+03 -.420E+02 0.175E+02 -.323E+02 0.217E-02 0.620E-03 -.168E-02
0.180E+03 -.202E+03 -.994E+02 -.213E+03 0.246E+03 0.903E+02 0.329E+02 -.439E+02 0.920E+01 -.566E-02 0.233E-02 -.798E-03
-.155E+03 -.259E+02 -.143E+03 0.186E+03 0.182E+02 0.171E+03 -.310E+02 0.775E+01 -.281E+02 -.259E-03 0.223E-02 0.313E-03
-.232E+02 0.216E+03 0.112E+02 -.341E+01 -.262E+03 -.212E+02 0.267E+02 0.460E+02 0.998E+01 0.211E-02 -.382E-02 0.132E-02
-.246E+03 -.247E+03 0.179E+03 0.285E+03 0.281E+03 -.201E+03 -.387E+02 -.345E+02 0.226E+02 0.456E-02 -.254E-02 0.415E-02
0.344E+03 0.131E+03 0.809E+01 -.393E+03 -.151E+03 0.159E+01 0.498E+02 0.200E+02 -.976E+01 -.338E-02 -.157E-02 -.215E-02
-.253E+03 -.985E+02 -.262E+03 0.284E+03 0.102E+03 0.302E+03 -.315E+02 -.382E+01 -.407E+02 -.125E-03 0.251E-02 -.150E-02
-.212E+03 -.572E+02 -.191E+03 0.233E+03 0.837E+02 0.215E+03 -.210E+02 -.265E+02 -.244E+02 0.506E-02 -.415E-02 -.318E-02
0.241E+03 0.231E+03 0.156E+03 -.274E+03 -.275E+03 -.169E+03 0.337E+02 0.442E+02 0.129E+02 -.210E-02 0.473E-02 0.148E-02
-.110E+03 -.662E+02 0.194E+03 0.154E+03 0.912E+02 -.214E+03 -.439E+02 -.251E+02 0.200E+02 -.557E-02 0.336E-02 0.220E-03
0.216E+03 0.157E+03 0.176E+02 -.266E+03 -.176E+03 -.855E+01 0.504E+02 0.184E+02 -.910E+01 0.211E-02 0.290E-02 -.976E-03
-.282E+03 -.183E+03 -.187E+03 0.320E+03 0.221E+03 0.202E+03 -.385E+02 -.379E+02 -.155E+02 -.489E-02 0.185E-02 -.524E-02
0.113E+03 -.962E+02 -.961E+02 -.121E+03 0.124E+03 0.129E+03 0.842E+01 -.274E+02 -.331E+02 -.205E-02 -.322E-02 0.478E-02
0.220E+03 0.545E+02 -.134E+03 -.246E+03 -.649E+02 0.179E+03 0.258E+02 0.104E+02 -.452E+02 0.195E-02 0.151E-02 0.332E-02
-.227E+03 0.103E+03 0.313E+03 0.262E+03 -.129E+03 -.349E+03 -.343E+02 0.256E+02 0.369E+02 0.409E-02 0.403E-02 0.552E-03
0.890E+02 -.139E+03 -.272E+03 -.113E+03 0.166E+03 0.313E+03 0.240E+02 -.270E+02 -.410E+02 -.767E-02 0.815E-03 0.827E-03
-.121E+02 0.820E+02 0.273E+03 0.191E+02 -.816E+02 -.329E+03 -.703E+01 -.416E+00 0.559E+02 -.152E-02 -.182E-02 0.484E-03
-.105E+02 -.424E+02 0.224E+01 0.107E+02 0.479E+02 -.451E+01 -.221E+00 -.555E+01 0.227E+01 0.933E-03 -.627E-03 -.610E-04
-.416E+01 0.563E+02 -.476E+02 0.363E+01 -.617E+02 0.501E+02 0.528E+00 0.536E+01 -.244E+01 0.470E-03 0.134E-02 -.840E-04
-.421E+02 -.144E+02 0.541E+02 0.455E+02 0.159E+02 -.586E+02 -.338E+01 -.149E+01 0.452E+01 -.126E-02 -.831E-03 0.129E-02
-.242E+02 -.428E+02 0.188E+02 0.280E+02 0.471E+02 -.183E+02 -.380E+01 -.439E+01 -.447E+00 -.118E-02 -.145E-02 0.609E-03
0.608E+02 0.206E+02 -.198E+02 -.643E+02 -.217E+02 0.241E+02 0.361E+01 0.113E+01 -.433E+01 0.132E-02 0.198E-03 -.925E-03
0.565E+02 0.468E+02 -.279E+01 -.603E+02 -.510E+02 0.222E+01 0.391E+01 0.424E+01 0.562E+00 0.145E-02 0.956E-03 0.578E-04
-.347E+02 0.259E+02 0.194E+02 0.382E+02 -.302E+02 -.212E+02 -.360E+01 0.429E+01 0.179E+01 -.156E-02 -.170E-03 -.257E-03
-.635E+02 -.511E+01 -.110E+01 0.691E+02 0.530E+01 0.161E+01 -.577E+01 -.196E+00 -.515E+00 -.142E-02 -.581E-03 -.120E-03
0.289E+02 -.352E+02 -.112E+02 -.322E+02 0.394E+02 0.134E+02 0.335E+01 -.420E+01 -.224E+01 0.465E-03 -.839E-03 -.415E-03
0.439E+02 0.105E+01 0.174E+02 -.494E+02 -.184E+01 -.174E+02 0.571E+01 0.806E+00 0.175E-01 0.134E-02 -.901E-03 -.402E-04
0.399E+02 -.227E+02 0.227E+01 -.440E+02 0.259E+02 -.475E+01 0.414E+01 -.331E+01 0.252E+01 -.525E-03 0.432E-03 -.435E-03
-.238E+02 0.310E+02 -.247E+02 0.280E+02 -.342E+02 0.271E+02 -.425E+01 0.326E+01 -.248E+01 -.127E-03 0.431E-03 -.462E-03
-.274E+01 0.382E+02 -.611E+02 0.288E+01 -.427E+02 0.651E+02 -.136E+00 0.450E+01 -.397E+01 0.204E-03 -.236E-03 0.223E-04
-.433E+02 0.232E+02 -.556E+02 0.473E+02 -.235E+02 0.596E+02 -.407E+01 0.235E+00 -.411E+01 0.945E-03 -.774E-03 0.748E-04
0.325E+02 -.250E+02 0.331E+02 -.328E+02 0.297E+02 -.368E+02 0.281E+00 -.470E+01 0.371E+01 -.164E-03 -.211E-03 -.600E-03
0.406E+02 -.272E+02 0.344E+02 -.449E+02 0.278E+02 -.383E+02 0.437E+01 -.583E+00 0.387E+01 -.631E-03 -.247E-04 -.514E-03
-.560E+02 0.213E+01 0.156E+02 0.603E+02 -.347E+01 -.192E+02 -.432E+01 0.136E+01 0.366E+01 0.126E-02 -.122E-02 -.345E-03
-.708E+02 -.895E+01 -.118E+02 0.762E+02 0.914E+01 0.134E+02 -.554E+01 -.187E+00 -.164E+01 0.138E-02 -.155E-02 0.602E-03
0.453E+02 -.282E+02 -.234E+02 -.494E+02 0.298E+02 0.269E+02 0.430E+01 -.153E+01 -.353E+01 -.210E-03 -.353E-03 0.326E-03
0.749E+02 -.209E+01 0.937E+01 -.802E+02 0.171E+01 -.110E+02 0.553E+01 0.377E+00 0.164E+01 -.217E-03 -.361E-03 0.806E-04
-.520E+02 -.364E+02 0.300E+02 0.566E+02 0.399E+02 -.303E+02 -.466E+01 -.358E+01 0.258E+00 0.107E-02 -.321E-03 0.260E-03
0.481E+02 0.325E+02 -.610E+01 -.527E+02 -.360E+02 0.632E+01 0.465E+01 0.357E+01 -.226E+00 -.221E-03 -.321E-03 0.108E-03
0.655E+02 0.176E+02 0.127E+02 -.695E+02 -.197E+02 -.164E+02 0.416E+01 0.215E+01 0.372E+01 -.407E-03 0.192E-03 -.545E-03
0.652E+02 0.124E+02 -.850E+01 -.705E+02 -.126E+02 0.100E+02 0.550E+01 0.233E+00 -.153E+01 -.285E-03 0.225E-03 -.196E-03
-.620E+02 -.322E+02 -.493E+02 0.660E+02 0.338E+02 0.531E+02 -.402E+01 -.166E+01 -.380E+01 0.545E-03 0.732E-03 -.102E-03
-.707E+02 -.843E+01 -.316E+02 0.762E+02 0.819E+01 0.303E+02 -.569E+01 0.226E+00 0.132E+01 0.460E-03 0.307E-03 -.479E-03
0.114E+02 -.706E+01 0.422E+02 -.107E+02 0.737E+01 -.481E+02 -.766E+00 -.308E+00 0.588E+01 -.150E-03 0.545E-03 -.226E-03
0.483E+02 -.337E+02 0.470E+02 -.521E+02 0.364E+02 -.503E+02 0.383E+01 -.281E+01 0.328E+01 -.754E-03 0.935E-03 0.198E-03
-.164E+01 0.145E+02 -.594E+02 0.117E+01 -.142E+02 0.651E+02 0.469E+00 -.233E+00 -.569E+01 -.607E-03 0.227E-03 0.246E-03
-.372E+02 0.286E+02 -.382E+02 0.411E+02 -.312E+02 0.414E+02 -.397E+01 0.265E+01 -.316E+01 -.113E-03 0.160E-03 0.354E-03
-.402E+02 -.250E+02 -.968E+01 0.448E+02 0.285E+02 0.978E+01 -.470E+01 -.356E+01 -.876E-01 -.141E-02 0.436E-03 -.475E-03
0.554E+02 0.319E+02 0.183E+02 -.601E+02 -.351E+02 -.184E+02 0.482E+01 0.334E+01 0.101E+00 0.249E-03 0.985E-03 -.499E-03
0.412E+02 0.310E+02 0.386E+02 -.444E+02 -.354E+02 -.410E+02 0.323E+01 0.442E+01 0.242E+01 0.114E-02 -.146E-04 -.959E-04
0.473E+02 0.296E+02 0.112E+02 -.530E+02 -.296E+02 -.120E+02 0.581E+01 0.407E-01 0.816E+00 0.132E-02 -.571E-03 -.222E-03
-.454E+02 -.331E+02 -.474E+02 0.481E+02 0.373E+02 0.502E+02 -.282E+01 -.425E+01 -.278E+01 -.208E-03 -.980E-03 -.116E-02
-.676E+02 -.697E+01 -.520E+02 0.731E+02 0.633E+01 0.535E+02 -.569E+01 0.652E+00 -.152E+01 -.771E-03 -.481E-03 -.748E-03
0.642E+01 -.259E+02 -.574E+02 -.813E+01 0.276E+02 0.625E+02 0.173E+01 -.165E+01 -.516E+01 0.219E-03 0.884E-03 -.178E-03
0.730E+02 0.117E+02 0.943E-01 -.785E+02 -.124E+02 0.990E+00 0.566E+01 0.790E+00 -.110E+01 0.222E-03 0.454E-03 0.213E-03
-.338E+02 -.271E+02 0.652E+02 0.353E+02 0.296E+02 -.703E+02 -.154E+01 -.248E+01 0.514E+01 0.709E-03 0.623E-03 0.942E-04
-.411E+02 -.184E+02 0.138E+02 0.466E+02 0.195E+02 -.147E+02 -.569E+01 -.109E+01 0.958E+00 0.129E-03 0.180E-03 -.276E-03
-.409E+02 0.215E+02 0.632E+02 0.433E+02 -.229E+02 -.685E+02 -.235E+01 0.135E+01 0.523E+01 0.811E-03 0.191E-03 -.100E-03
0.244E+02 -.179E+02 -.569E+02 -.268E+02 0.192E+02 0.621E+02 0.242E+01 -.138E+01 -.520E+01 -.187E-03 0.101E-03 -.220E-04
0.228E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.480E-01 0.504E+01 0.300E+01 -.155E-02 -.774E-03 0.557E-03
0.380E+02 0.216E+02 0.612E+02 -.415E+02 -.222E+02 -.657E+02 0.352E+01 0.619E+00 0.460E+01 -.106E-02 -.146E-02 0.732E-03
-.728E-01 -.462E+02 -.371E+02 -.377E-01 0.513E+02 0.401E+02 0.114E+00 -.507E+01 -.296E+01 -.811E-03 -.483E-03 0.735E-03
-.278E+02 -.339E+02 -.467E+02 0.311E+02 0.344E+02 0.514E+02 -.334E+01 -.491E+00 -.474E+01 -.917E-03 -.413E-03 0.512E-03
0.379E+02 -.158E+02 -.445E+02 -.400E+02 0.171E+02 0.499E+02 0.210E+01 -.136E+01 -.533E+01 -.559E-04 0.534E-03 0.690E-03
0.439E+02 -.290E+02 -.179E+02 -.486E+02 0.319E+02 0.183E+02 0.480E+01 -.304E+01 -.422E+00 -.251E-03 0.129E-02 0.571E-04
-.144E+02 0.259E+02 0.248E+02 0.166E+02 -.274E+02 -.299E+02 -.222E+01 0.151E+01 0.505E+01 -.192E-03 -.205E-03 -.994E-03
-.398E+02 0.355E+02 0.209E+02 0.445E+02 -.383E+02 -.213E+02 -.490E+01 0.289E+01 0.462E+00 -.180E-03 -.368E-03 -.248E-04
0.562E+02 0.227E+01 0.313E+02 -.616E+02 -.407E+01 -.355E+02 0.555E+01 0.182E+01 0.426E+01 0.651E-03 0.964E-04 0.315E-03
0.947E+01 -.182E+02 0.178E+02 -.123E+02 0.200E+02 -.226E+02 0.290E+01 -.183E+01 0.483E+01 -.234E-03 0.260E-03 -.682E-03
-----------------------------------------------------------------------------------------------
0.839E+01 0.524E+01 0.602E+02 0.362E-12 -.131E-11 0.906E-12 -.839E+01 -.528E+01 -.601E+02 -.143E-03 -.150E-01 -.222E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66389 5.99172 11.86719 0.016870 -0.023926 0.029734
0.29834 6.68924 12.46503 -0.018184 -0.048050 0.020289
0.38642 7.96368 11.88704 0.001151 0.036260 0.005642
12.83856 8.08002 10.85658 0.019100 0.013082 0.013873
1.31413 8.90636 12.32486 -0.034489 -0.068621 0.010941
2.12989 8.48970 13.37294 -0.026765 0.020433 -0.037079
2.05570 7.20559 0.46094 -0.046492 -0.048843 -0.007189
1.14331 6.25386 0.01318 0.008111 0.085152 -0.019993
2.91216 7.17247 1.67678 -0.008732 -0.010379 -0.001772
3.03000 9.31821 0.74384 -0.009716 0.004762 -0.012692
3.67811 9.06626 3.11001 0.013550 0.038539 0.049525
4.61608 10.09098 3.25146 -0.061465 -0.074381 -0.032380
4.70088 10.80284 4.44918 -0.038464 0.003820 0.077411
3.84234 10.46801 5.49790 -0.013086 -0.038670 -0.061735
2.90930 9.42778 5.36422 0.047050 0.079959 0.045474
2.82722 8.72766 4.17481 0.033562 0.001461 -0.071593
4.48776 12.27002 7.01650 0.134968 0.017174 0.016930
5.88279 12.37210 7.04731 -0.182400 -0.023363 -0.000666
6.46756 0.03126 7.61994 -0.012010 0.024089 0.024839
5.65350 1.03882 8.14627 -0.139773 -0.046633 -0.013537
4.25372 0.94367 8.07083 0.192158 0.022571 0.024331
3.67630 13.29235 7.50211 0.021151 -0.031518 -0.010666
7.21744 2.06214 9.84170 0.000596 -0.056085 -0.001734
7.33564 3.43137 10.41422 -0.039760 0.054989 -0.018216
6.36983 4.24488 9.80580 0.059124 -0.035312 0.030174
5.68107 3.44870 8.76533 -0.057275 0.026745 -0.053021
6.16325 5.57501 10.15986 0.029590 0.045109 0.041098
7.04175 6.05770 11.12543 0.064477 -0.052318 0.019465
8.02758 5.25171 11.70885 -0.037917 0.060089 -0.010390
8.19950 3.90776 11.39772 -0.025076 -0.052082 -0.043665
8.88512 6.10533 12.56284 0.066560 -0.033569 0.064302
7.23503 7.45025 11.61068 -0.005886 0.104971 0.008381
9.30772 8.56329 12.55477 0.064363 -0.017177 0.064012
10.31754 8.50360 0.05637 0.002014 0.073137 -0.070122
11.31309 9.47612 0.08511 -0.068985 -0.078825 0.010009
11.28162 10.53096 12.64710 -0.049782 0.030313 -0.068155
10.23963 10.63594 11.72044 0.025978 -0.068610 0.068173
9.25407 9.65086 11.66817 0.061271 0.086127 -0.022290
12.64373 11.97290 0.42459 0.064386 0.027314 0.065362
0.45184 12.10538 0.79951 -0.150795 -0.033073 -0.075854
0.77195 12.50278 2.10376 -0.044176 0.023223 0.081839
13.27428 12.80132 2.99612 -0.079551 -0.017347 -0.086883
11.93335 12.77595 2.56659 0.153968 0.012402 0.079362
11.61274 12.34797 1.29434 0.048375 -0.024964 -0.060730
12.62023 12.31818 5.29060 -0.011741 -0.030630 -0.029692
12.67371 13.03244 6.57085 0.042407 0.064048 0.038978
0.19408 0.48253 6.50555 -0.072090 -0.057557 0.002233
0.67821 0.53567 5.08032 0.064132 0.052558 -0.057558
0.61534 1.17343 7.63952 -0.002288 -0.006923 0.036966
13.38243 0.96688 8.78926 -0.084559 -0.075956 -0.018170
12.21349 0.20221 8.76505 0.079111 0.056276 0.018887
11.84598 12.89053 7.67609 0.028456 -0.007267 -0.062716
11.51604 0.30716 10.06025 -0.137324 -0.045448 0.039595
0.04752 1.49322 10.20318 -0.010945 -0.050020 0.030602
11.98404 1.47421 12.21789 -0.077457 0.014343 0.061630
10.62787 1.48703 12.61601 0.138373 -0.006308 -0.054982
10.26176 1.93089 0.41534 0.029051 0.025005 0.055431
11.23859 2.39532 1.30266 0.098502 -0.024078 -0.070734
12.59005 2.36335 0.92721 -0.156194 0.008573 0.070644
12.96422 1.89424 13.14163 -0.032685 -0.025101 -0.051667
9.83717 3.38493 3.06364 -0.006020 0.014607 -0.080317
8.88469 4.02927 2.26116 -0.021729 0.016558 0.094658
7.81222 4.71052 2.85309 0.076010 -0.046237 -0.064620
7.68218 4.75248 4.23976 0.052244 -0.038247 0.060718
8.63101 4.09171 5.03888 0.030865 -0.013129 -0.090529
9.69729 3.40667 4.45947 -0.086612 0.058832 0.065999
5.43678 5.37812 5.40599 -0.028064 -0.084304 -0.030011
5.16071 6.51901 6.35426 0.052951 0.062543 0.014678
6.27604 7.37251 6.34454 -0.079624 -0.058190 -0.015749
7.22335 6.88410 5.31521 0.085617 0.065540 -0.057145
6.42429 8.45202 7.21232 -0.088276 0.052026 0.091442
5.34982 8.65973 8.07214 -0.060038 -0.057686 -0.024516
4.18999 7.87473 8.03306 0.071067 0.066590 -0.005491
4.06304 6.77173 7.18530 0.078024 -0.058173 -0.094621
3.18298 8.49953 8.94245 -0.156791 -0.040177 0.041859
5.15145 9.75901 9.04771 0.025924 0.093576 0.044289
3.07819 10.79000 10.01710 -0.133934 0.019902 -0.037691
1.70752 10.94407 9.74563 0.162108 -0.017298 0.027942
1.03482 12.11321 10.09717 0.001374 -0.011167 0.004974
1.74189 13.19317 10.63736 0.129402 -0.044351 0.030428
3.07852 12.99659 11.02451 -0.167920 0.026715 -0.046790
3.73948 11.79972 10.74122 -0.010272 -0.009102 -0.009046
1.49925 3.64634 10.05646 0.036982 0.004498 0.096180
0.09272 3.06793 10.20732 0.024075 0.024176 0.005179
12.63027 3.59421 9.21884 -0.014100 -0.024670 0.035829
13.03101 4.30784 8.14056 0.080536 0.042573 -0.016073
0.90902 4.53238 7.86403 -0.039793 -0.033659 0.087615
1.86917 4.18867 8.75776 -0.045974 0.037230 -0.099082
11.13303 5.87173 7.92908 0.012178 -0.038514 0.059997
10.92500 6.99731 7.01359 0.025155 -0.000854 -0.019377
11.57384 6.71160 5.80155 -0.006980 0.006746 0.015928
12.36571 5.46765 5.98958 0.045893 -0.027145 -0.048935
11.44927 7.53730 4.68681 -0.039649 0.062371 0.008994
10.68706 8.68396 4.90187 -0.005057 -0.017931 0.009432
10.16156 9.01624 6.15366 0.003103 0.008070 -0.026377
10.23938 8.18026 7.25524 0.015399 -0.047291 -0.008951
9.38178 10.26439 6.02885 -0.027938 0.012259 0.039987
10.15146 9.66725 3.92303 -0.007877 0.012275 -0.004377
8.65961 11.69579 4.14608 -0.031122 -0.017520 -0.058482
7.86119 11.58330 3.00083 -0.002697 0.044607 0.038586
7.06205 12.65368 2.59012 0.027877 -0.056143 0.012963
7.06509 0.36929 3.33833 0.008652 0.047711 0.040363
7.90899 0.49539 4.45040 -0.017880 -0.047661 -0.045786
8.70724 12.90631 4.84967 -0.041201 0.059909 -0.010302
5.61053 1.72968 1.94374 -0.082388 0.043679 0.015502
4.41580 2.45713 2.04886 0.117206 -0.072733 -0.022847
3.77131 2.86837 0.88329 0.009895 -0.004000 0.017340
4.30002 2.55007 13.09827 0.121822 -0.077424 0.006230
5.49056 1.81814 13.01780 -0.110676 0.065538 0.025495
6.16560 1.41462 0.70035 -0.015405 0.007238 -0.030530
12.12178 6.88479 10.95118 0.045362 0.005283 0.030652
3.41501 8.49087 1.83583 -0.047206 -0.029698 -0.066906
6.21735 2.14906 8.83307 -0.029964 -0.001461 0.008238
8.44443 7.44252 12.36164 -0.007932 0.023223 -0.008100
13.45583 13.01549 4.39477 -0.025298 -0.013644 -0.000951
12.34414 1.05335 10.90323 -0.026472 -0.026684 -0.001578
6.75359 5.63168 4.89652 -0.005213 -0.060258 0.001542
3.78683 9.66691 9.48126 0.006196 -0.001642 -0.026199
12.10709 5.03683 7.33594 0.051726 0.006620 0.019860
9.35725 10.57769 4.66618 0.018682 -0.006834 -0.017705
3.80278 11.09560 6.71818 0.064671 0.044003 0.008046
12.23649 4.86999 12.11307 0.037682 0.064431 -0.000090
12.59354 8.98681 10.07299 0.020661 -0.021602 0.019309
3.11463 6.24040 2.44023 -0.010512 0.021366 -0.012663
3.33964 10.49137 0.60504 -0.021947 -0.035137 -0.006122
12.31650 11.47539 12.64035 -0.066208 -0.068501 -0.011717
7.80384 1.04743 10.18173 -0.077120 0.096845 -0.048250
4.82068 3.82513 7.97630 0.162213 -0.068171 0.162937
9.80873 5.74385 13.28003 -0.206959 0.069517 -0.168326
6.51743 8.41950 11.40160 0.142708 -0.120535 0.046895
10.99056 2.76965 2.61571 -0.121326 0.079079 0.013915
12.00731 11.28494 5.04962 0.063775 0.107334 0.001522
1.51040 1.27271 4.57719 -0.161107 -0.148394 0.095124
10.40179 13.31370 10.31123 0.336598 0.152154 -0.078640
2.26498 3.71984 11.02691 -0.145116 -0.036386 -0.123514
1.23964 1.01203 10.84063 -0.100443 0.012006 -0.032684
4.73415 4.42900 5.11843 0.144599 0.146574 0.015567
8.22291 7.44277 4.87355 -0.252716 -0.128502 0.134611
2.03803 8.09953 9.15334 0.387526 0.121276 -0.080472
5.96898 10.59784 9.38857 -0.211716 -0.150505 -0.039338
6.23206 1.44082 3.14706 0.026431 -0.032270 0.018194
10.57621 5.66549 9.00765 0.066848 -0.005434 -0.088522
13.12179 4.90575 5.21324 -0.122311 0.088240 0.112556
8.82303 10.88226 6.93374 0.044746 -0.059226 -0.059290
10.29338 9.68591 2.71522 -0.005312 0.009816 0.022325
1.35649 9.91420 11.91772 0.000919 -0.002814 -0.000847
1.04732 5.26729 0.46652 0.002778 -0.008244 0.009192
5.25503 10.36221 2.41144 -0.045495 -0.029643 0.037914
5.41166 11.62480 4.54437 -0.053780 -0.063019 0.007084
2.22787 9.21018 6.18982 0.050596 0.028590 -0.040481
2.08350 7.93630 4.05897 0.055960 0.060752 -0.005743
6.52943 11.56630 6.70105 -0.063484 0.033532 0.011413
7.55682 0.08814 7.70620 -0.187623 -0.004243 -0.003259
3.62670 1.72597 8.49653 0.062332 -0.026129 -0.011831
2.59357 13.14921 7.49495 0.177172 0.019972 0.000788
5.39640 6.19317 9.68914 0.077703 -0.041167 0.047040
8.98255 3.29966 11.85771 -0.074846 0.046222 -0.044346
10.34042 7.69383 0.77762 -0.002811 0.004019 -0.004629
12.09276 9.43125 0.84810 -0.077300 -0.010048 -0.063878
10.19486 11.48547 11.04184 0.008174 -0.000774 -0.005329
8.44652 9.74076 10.93820 0.081523 0.002837 0.051939
1.25292 11.84666 0.10271 -0.090715 0.014221 0.041339
1.81929 12.53622 2.42270 -0.163413 -0.000373 -0.032017
11.13181 13.06755 3.24960 0.100784 -0.019014 -0.040197
10.56797 12.27780 0.97741 0.174753 0.004742 0.030641
1.48314 1.83592 7.60855 -0.086758 -0.067726 0.008693
10.97875 12.22248 7.70730 0.099292 0.074029 -0.009715
9.85745 1.11517 11.93892 0.086806 0.018510 0.030722
9.20912 1.89178 0.71200 0.159707 0.007141 -0.034145
13.35248 2.68215 1.64339 -0.081739 -0.018539 -0.029500
0.48890 1.85706 12.88591 -0.160913 -0.004203 0.023196
9.01627 4.06760 1.18318 -0.005820 0.003558 -0.001858
7.09150 5.24572 2.22872 0.065339 -0.048255 0.028021
8.54103 4.13961 6.12659 0.000136 -0.002292 -0.001223
10.44984 2.90203 5.07192 -0.069112 0.048611 -0.032095
7.30254 9.10298 7.22053 -0.102733 -0.056209 0.013224
3.16384 6.15360 7.16738 0.105490 0.061738 -0.011758
1.12985 10.14305 9.28799 0.052715 0.019691 0.021110
13.49836 12.13555 9.93700 0.172287 -0.002453 0.024792
3.60958 0.32800 11.54012 -0.040092 -0.011345 -0.020498
4.78450 11.68150 11.03311 -0.159620 0.012816 -0.046240
13.29540 3.36674 11.21657 0.028541 0.005568 -0.011790
11.56798 3.42694 9.42175 0.175279 0.022498 -0.017530
1.18481 5.01049 6.92319 -0.028889 -0.006015 0.004554
2.92713 4.40481 8.57956 -0.165335 -0.035565 0.009891
11.88703 7.28843 3.71888 -0.017918 0.011200 0.013271
9.78580 8.42553 8.21666 0.013300 -0.014356 -0.015520
7.84079 10.64479 2.44746 -0.005840 -0.002863 -0.000244
6.40319 12.53901 1.72804 0.049942 -0.006317 0.054691
7.89397 1.43119 5.00456 0.002545 0.015704 0.004610
9.34126 13.00112 5.73100 -0.037935 0.004204 -0.043860
4.02480 2.70374 3.03765 0.025776 -0.010616 -0.007807
2.84627 3.44900 0.96009 0.112505 -0.059860 -0.002236
5.91137 1.54119 12.04995 -0.029004 0.017397 0.016628
7.10680 0.86388 0.62324 -0.119062 0.071685 0.006170
11.33322 6.63279 10.34206 0.088382 0.023393 0.063666
3.77948 2.87672 12.19886 0.025276 -0.025087 0.012551
-----------------------------------------------------------------------------------
total drift: -0.000975 -0.060130 0.057708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5643593986 eV
energy without entropy= -1428.6153009623 energy(sigma->0) = -1428.58133992
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1729032E+00 (-0.2081000E+01)
number of electron 692.0000010 magnetization
augmentation part 29.5467239 magnetization
free energy = -0.142839146504E+04 energy without entropy= -0.142843933908E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.5190006E-01 (-0.7632231E-01)
number of electron 692.0000010 magnetization
augmentation part 29.5510434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
0.9654
free energy = -0.142844336509E+04 energy without entropy= -0.142849261225E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.9913908E-02 (-0.2383845E-02)
number of electron 692.0000010 magnetization
augmentation part 29.5534148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
1.0872 1.7319
free energy = -0.142843345118E+04 energy without entropy= -0.142848200228E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.2445941E-02 (-0.1386075E-02)
number of electron 692.0000010 magnetization
augmentation part 29.5574997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
2.1384 0.9475 0.9475
free energy = -0.142843100524E+04 energy without entropy= -0.142847994361E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.2015239E-04 (-0.2767053E-03)
number of electron 692.0000010 magnetization
augmentation part 29.5521733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
2.3810 1.1233 1.1233 0.6767
free energy = -0.142843098509E+04 energy without entropy= -0.142847917909E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.3095135E-04 (-0.5422722E-04)
number of electron 692.0000010 magnetization
augmentation part 29.5492153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
2.2723 1.2125 1.2125 0.7452 0.7452
free energy = -0.142843095414E+04 energy without entropy= -0.142847925208E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.3030706E-04 (-0.1085544E-04)
number of electron 692.0000010 magnetization
augmentation part 29.5502210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
2.4127 1.3901 1.3901 0.9361 0.9361 0.6470
free energy = -0.142843092383E+04 energy without entropy= -0.142847906520E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1244951E-04 (-0.2932834E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5506329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
2.4542 1.5826 1.4362 0.9429 0.9429 0.9294 0.6575
free energy = -0.142843091138E+04 energy without entropy= -0.142847890039E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.6512499E-05 (-0.8082468E-06)
number of electron 692.0000010 magnetization
augmentation part 29.5506329 magnetization
free energy = -0.142843090487E+04 energy without entropy= -0.142847877823E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1679 2 -55.2479 3 -55.2673 4 -57.1878 5 -55.1032
6 -55.3092 7 -55.3247 8 -55.2099 9 -57.2536 10 -57.2738
11 -55.3757 12 -54.4560 13 -54.3332 14 -55.8686 15 -54.3914
16 -54.5095 17 -55.6769 18 -54.2720 19 -54.3723 20 -55.4047
21 -54.4182 22 -54.2614 23 -57.4253 24 -55.5141 25 -55.5080
26 -57.4661 27 -55.4195 28 -55.5197 29 -55.4825 30 -55.3435
31 -57.4063 32 -57.4544 33 -55.3186 34 -54.1247 35 -54.0813
36 -55.4384 37 -53.8969 38 -54.1571 39 -55.5878 40 -54.1739
41 -54.3353 42 -55.2705 43 -54.2871 44 -54.1548 45 -57.2984
46 -55.3154 47 -55.3958 48 -57.3170 49 -55.2732 50 -55.4655
51 -55.2282 52 -55.1943 53 -56.9651 54 -57.4707 55 -55.3771
56 -54.2260 57 -54.3161 58 -55.7082 59 -54.2059 60 -54.2923
61 -55.9753 62 -54.3725 63 -54.5483 64 -55.3763 65 -54.6487
66 -54.4964 67 -57.2122 68 -55.3655 69 -55.3672 70 -57.2822
71 -55.2189 72 -55.3086 73 -55.3498 74 -55.2968 75 -57.3385
76 -57.1801 77 -55.3091 78 -54.1821 79 -54.2383 80 -55.7505
81 -54.1569 82 -54.2069 83 -56.4724 84 -55.0105 85 -55.0167
86 -56.0348 87 -55.1818 88 -54.6232 89 -57.8747 90 -55.5974
91 -55.6017 92 -57.7254 93 -55.4142 94 -55.4396 95 -55.4233
96 -55.4045 97 -57.3635 98 -57.2932 99 -55.4480 100 -54.5462
101 -54.4346 102 -55.8683 103 -54.3153 104 -54.5284 105 -55.4780
106 -53.8141 107 -53.8809 108 -53.6768 109 -53.9996 110 -54.0649
111 -70.2792 112 -70.6172 113 -70.8416 114 -70.8025 115 -70.6287
116 -70.4869 117 -70.5009 118 -70.5940 119 -71.1430 120 -70.7840
121 -77.2141 122 -75.8713 123 -75.8319 124 -75.9563 125 -76.0134
126 -76.8384 127 -76.1380 128 -76.2487 129 -76.2210 130 -76.2127
131 -77.2813 132 -76.1105 133 -76.0259 134 -75.6581 135 -75.8261
136 -77.1509 137 -75.9069 138 -76.1067 139 -76.1437 140 -75.9614
141 -77.1135 142 -76.7289 143 -76.4996 144 -76.1068 145 -75.9875
146 -37.9265 147 -38.0704 148 -37.6364 149 -37.6571 150 -37.7795
151 -37.7955 152 -37.4686 153 -37.5640 154 -37.7263 155 -37.6882
156 -38.4172 157 -38.2342 158 -37.2407 159 -37.4206 160 -36.9347
161 -37.3102 162 -37.3550 163 -37.4800 164 -37.5845 165 -37.4891
166 -38.3096 167 -38.1440 168 -37.2701 169 -37.7689 170 -37.4250
171 -37.4817 172 -37.5674 173 -37.7139 174 -37.9646 175 -37.8476
176 -38.1801 177 -38.2738 178 -37.2600 179 -37.7229 180 -37.3552
181 -37.2615 182 -37.8586 183 -38.1492 184 -38.1361 185 -37.7819
186 -38.3221 187 -38.3649 188 -37.6760 189 -37.7551 190 -37.5586
191 -37.8239 192 -36.8746 193 -37.0993 194 -37.3185 195 -37.6175
196 -39.8733 197 -36.8066
E-fermi : -0.3994 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0559 2.00000
2 -22.7224 2.00000
3 -22.7019 2.00000
4 -22.6122 2.00000
5 -22.6083 2.00000
6 -22.5978 2.00000
7 -22.5841 2.00000
8 -22.5757 2.00000
9 -22.5504 2.00000
10 -22.5427 2.00000
11 -22.5195 2.00000
12 -22.5029 2.00000
13 -22.4129 2.00000
14 -22.2943 2.00000
15 -22.2485 2.00000
16 -22.2377 2.00000
17 -22.2228 2.00000
18 -22.1423 2.00000
19 -22.0966 2.00000
20 -22.0535 2.00000
21 -22.0409 2.00000
22 -22.0230 2.00000
23 -21.9193 2.00000
24 -21.7861 2.00000
25 -21.6640 2.00000
26 -20.2564 2.00000
27 -19.9269 2.00000
28 -19.8627 2.00000
29 -19.8591 2.00000
30 -19.7535 2.00000
31 -19.7222 2.00000
32 -19.7081 2.00000
33 -19.6554 2.00000
34 -19.6097 2.00000
35 -19.3780 2.00000
36 -18.1431 2.00000
37 -18.0606 2.00000
38 -17.9373 2.00000
39 -17.8773 2.00000
40 -17.7416 2.00000
41 -17.2488 2.00000
42 -17.1122 2.00000
43 -17.0935 2.00000
44 -16.9527 2.00000
45 -16.8917 2.00000
46 -16.8296 2.00000
47 -16.7465 2.00000
48 -16.6733 2.00000
49 -16.5756 2.00000
50 -16.4082 2.00000
51 -15.9906 2.00000
52 -15.9168 2.00000
53 -15.8095 2.00000
54 -15.7171 2.00000
55 -15.5996 2.00000
56 -15.3231 2.00000
57 -15.2605 2.00000
58 -15.2123 2.00000
59 -15.0201 2.00000
60 -15.0015 2.00000
61 -14.9557 2.00000
62 -14.7541 2.00000
63 -14.7219 2.00000
64 -14.6835 2.00000
65 -14.3946 2.00000
66 -14.3282 2.00000
67 -14.2746 2.00000
68 -14.2111 2.00000
69 -14.1785 2.00000
70 -14.1496 2.00000
71 -14.0680 2.00000
72 -14.0171 2.00000
73 -13.9751 2.00000
74 -13.9572 2.00000
75 -13.9158 2.00000
76 -13.8539 2.00000
77 -13.6899 2.00000
78 -13.6366 2.00000
79 -13.4707 2.00000
80 -13.3712 2.00000
81 -12.9954 2.00000
82 -12.8821 2.00000
83 -12.8512 2.00000
84 -12.7307 2.00000
85 -12.6269 2.00000
86 -12.5544 2.00000
87 -12.4807 2.00000
88 -12.4729 2.00000
89 -12.4134 2.00000
90 -12.2557 2.00000
91 -12.1334 2.00000
92 -11.9646 2.00000
93 -11.9151 2.00000
94 -11.7389 2.00000
95 -11.6318 2.00000
96 -11.5715 2.00000
97 -11.4324 2.00000
98 -11.4134 2.00000
99 -11.3043 2.00000
100 -11.1901 2.00000
101 -11.1402 2.00000
102 -11.0420 2.00000
103 -11.0182 2.00000
104 -10.9755 2.00000
105 -10.9680 2.00000
106 -10.8650 2.00000
107 -10.8003 2.00000
108 -10.6682 2.00000
109 -10.6417 2.00000
110 -10.5421 2.00000
111 -10.5264 2.00000
112 -10.5197 2.00000
113 -10.4039 2.00000
114 -10.3669 2.00000
115 -10.3381 2.00000
116 -10.2657 2.00000
117 -10.2342 2.00000
118 -10.1799 2.00000
119 -10.1768 2.00000
120 -10.0838 2.00000
121 -10.0380 2.00000
122 -9.9825 2.00000
123 -9.8967 2.00000
124 -9.7823 2.00000
125 -9.6933 2.00000
126 -9.5645 2.00000
127 -9.4587 2.00000
128 -9.3767 2.00000
129 -9.3005 2.00000
130 -9.1986 2.00000
131 -9.1580 2.00000
132 -9.1002 2.00000
133 -9.0872 2.00000
134 -9.0305 2.00000
135 -8.9196 2.00000
136 -8.8475 2.00000
137 -8.7942 2.00000
138 -8.7783 2.00000
139 -8.7635 2.00000
140 -8.7052 2.00000
141 -8.6840 2.00000
142 -8.4347 2.00000
143 -8.3542 2.00000
144 -8.3173 2.00000
145 -8.2404 2.00000
146 -8.1308 2.00000
147 -8.0914 2.00000
148 -8.0770 2.00000
149 -7.9969 2.00000
150 -7.8966 2.00000
151 -7.8479 2.00000
152 -7.8250 2.00000
153 -7.7811 2.00000
154 -7.7568 2.00000
155 -7.6919 2.00000
156 -7.6568 2.00000
157 -7.6071 2.00000
158 -7.5591 2.00000
159 -7.5172 2.00000
160 -7.4146 2.00000
161 -7.3819 2.00000
162 -7.3418 2.00000
163 -7.2937 2.00000
164 -7.2194 2.00000
165 -7.1812 2.00000
166 -7.1486 2.00000
167 -7.1362 2.00000
168 -7.1166 2.00000
169 -7.1081 2.00000
170 -7.0928 2.00000
171 -7.0420 2.00000
172 -7.0220 2.00000
173 -7.0082 2.00000
174 -6.9884 2.00000
175 -6.9679 2.00000
176 -6.9226 2.00000
177 -6.8942 2.00000
178 -6.8793 2.00000
179 -6.8601 2.00000
180 -6.8126 2.00000
181 -6.8081 2.00000
182 -6.7956 2.00000
183 -6.7577 2.00000
184 -6.7413 2.00000
185 -6.6967 2.00000
186 -6.6864 2.00000
187 -6.6740 2.00000
188 -6.6406 2.00000
189 -6.5961 2.00000
190 -6.5712 2.00000
191 -6.5334 2.00000
192 -6.4916 2.00000
193 -6.4558 2.00000
194 -6.4395 2.00000
195 -6.4070 2.00000
196 -6.3977 2.00000
197 -6.3890 2.00000
198 -6.3826 2.00000
199 -6.3675 2.00000
200 -6.3155 2.00000
201 -6.2899 2.00000
202 -6.2418 2.00000
203 -6.2252 2.00000
204 -6.2150 2.00000
205 -6.1702 2.00000
206 -6.1471 2.00000
207 -6.1147 2.00000
208 -6.0950 2.00000
209 -6.0716 2.00000
210 -6.0403 2.00000
211 -6.0296 2.00000
212 -6.0101 2.00000
213 -5.9715 2.00000
214 -5.9539 2.00000
215 -5.9340 2.00000
216 -5.9173 2.00000
217 -5.8964 2.00000
218 -5.8834 2.00000
219 -5.8580 2.00000
220 -5.8400 2.00000
221 -5.8082 2.00000
222 -5.7745 2.00000
223 -5.7691 2.00000
224 -5.7166 2.00000
225 -5.6987 2.00000
226 -5.6978 2.00000
227 -5.6445 2.00000
228 -5.6345 2.00000
229 -5.6003 2.00000
230 -5.5613 2.00000
231 -5.5531 2.00000
232 -5.5408 2.00000
233 -5.5234 2.00000
234 -5.4880 2.00000
235 -5.4702 2.00000
236 -5.4258 2.00000
237 -5.4036 2.00000
238 -5.3857 2.00000
239 -5.3440 2.00000
240 -5.3203 2.00000
241 -5.3041 2.00000
242 -5.2567 2.00000
243 -5.2515 2.00000
244 -5.2355 2.00000
245 -5.1854 2.00000
246 -5.1835 2.00000
247 -5.1363 2.00000
248 -5.1244 2.00000
249 -5.1159 2.00000
250 -5.0612 2.00000
251 -5.0552 2.00000
252 -5.0111 2.00000
253 -4.9816 2.00000
254 -4.9644 2.00000
255 -4.9276 2.00000
256 -4.9152 2.00000
257 -4.8602 2.00000
258 -4.8486 2.00000
259 -4.8392 2.00000
260 -4.7927 2.00000
261 -4.7565 2.00000
262 -4.7404 2.00000
263 -4.6948 2.00000
264 -4.6408 2.00000
265 -4.6324 2.00000
266 -4.5736 2.00000
267 -4.4968 2.00000
268 -4.4038 2.00000
269 -4.3504 2.00000
270 -4.3325 2.00000
271 -4.3081 2.00000
272 -4.1554 2.00000
273 -4.1389 2.00000
274 -4.1264 2.00000
275 -4.0834 2.00000
276 -4.0119 2.00000
277 -3.9990 2.00000
278 -3.8641 2.00000
279 -3.8160 2.00000
280 -3.7046 2.00000
281 -3.6186 2.00000
282 -3.5473 2.00000
283 -3.4815 2.00000
284 -3.4533 2.00000
285 -3.4388 2.00000
286 -3.4082 2.00000
287 -3.2581 2.00000
288 -3.1398 2.00000
289 -3.0793 2.00000
290 -3.0029 2.00000
291 -2.9383 2.00000
292 -2.9117 2.00000
293 -2.8870 2.00000
294 -2.8502 2.00000
295 -2.8419 2.00000
296 -2.8071 2.00000
297 -2.7753 2.00000
298 -2.7518 2.00000
299 -2.7492 2.00000
300 -2.6751 2.00000
301 -2.6457 2.00000
302 -2.6239 2.00000
303 -2.5981 2.00000
304 -2.5645 2.00000
305 -2.5330 2.00000
306 -2.5061 2.00000
307 -2.4873 2.00000
308 -2.4136 2.00000
309 -2.3895 2.00000
310 -2.3716 2.00000
311 -2.3498 2.00000
312 -2.3347 2.00000
313 -2.3124 2.00000
314 -2.3062 2.00000
315 -2.2444 2.00000
316 -2.2310 2.00000
317 -2.2076 2.00000
318 -2.0728 2.00000
319 -1.9874 2.00000
320 -1.9506 2.00000
321 -1.8956 2.00000
322 -1.8591 2.00000
323 -1.8514 2.00000
324 -1.8325 2.00000
325 -1.8116 2.00000
326 -1.7962 2.00000
327 -1.7850 2.00000
328 -1.7574 2.00000
329 -1.6843 2.00000
330 -1.6684 2.00000
331 -1.6476 2.00000
332 -1.5583 2.00000
333 -1.5516 2.00000
334 -1.5013 2.00000
335 -1.4860 2.00000
336 -1.4720 2.00000
337 -1.4542 2.00000
338 -1.4082 2.00000
339 -1.4024 2.00000
340 -1.3158 2.00000
341 -1.2084 2.00000
342 -0.9082 2.00190
343 -0.7356 2.03875
344 -0.6436 2.07091
345 -0.5602 1.98204
346 -0.5357 1.90640
347 0.5226 -0.00000
348 0.6547 -0.00000
349 0.8137 -0.00000
350 0.9071 -0.00000
351 1.0882 -0.00000
352 1.1886 -0.00000
353 1.6232 -0.00000
354 1.6479 -0.00000
355 1.8067 -0.00000
356 1.8302 -0.00000
357 1.8787 -0.00000
358 1.9362 -0.00000
359 1.9847 -0.00000
360 2.1543 -0.00000
361 2.2441 -0.00000
362 2.7358 -0.00000
363 2.9533 -0.00000
364 3.0217 -0.00000
365 3.0262 -0.00000
366 3.0728 -0.00000
367 3.1566 -0.00000
368 3.1931 -0.00000
369 3.2096 -0.00000
370 3.2959 -0.00000
371 3.3157 -0.00000
372 3.3493 -0.00000
373 3.4006 -0.00000
374 3.4767 -0.00000
375 3.5334 -0.00000
376 3.5587 -0.00000
377 3.5952 -0.00000
378 3.6028 -0.00000
379 3.6989 -0.00000
380 3.7972 -0.00000
381 3.8404 -0.00000
382 3.9970 -0.00000
383 4.0818 -0.00000
384 4.1719 -0.00000
385 4.4038 -0.00000
386 4.5705 -0.00000
387 4.6154 -0.00000
388 4.6348 -0.00000
389 4.6664 -0.00000
390 4.7003 -0.00000
391 4.7323 -0.00000
392 4.7899 -0.00000
393 4.8283 -0.00000
394 4.8352 -0.00000
395 4.8958 -0.00000
396 4.9448 0.00000
397 4.9783 0.00000
398 4.9802 0.00000
399 5.0285 0.00000
400 5.0344 0.00000
401 5.0496 0.00000
402 5.0916 0.00000
403 5.1134 0.00000
404 5.1527 0.00000
405 5.2246 0.00000
406 5.2503 0.00000
407 5.3660 0.00000
408 5.4190 0.00000
409 5.4625 0.00000
410 5.5277 0.00000
411 5.6048 0.00000
412 5.6596 0.00000
413 5.7016 0.00000
414 5.7973 0.00000
415 5.8760 0.00000
416 5.9380 0.00000
417 5.9823 0.00000
418 6.0797 0.00000
419 6.1470 0.00000
420 6.1665 0.00000
421 6.2130 0.00000
422 6.2680 0.00000
423 6.3146 0.00000
424 6.3546 0.00000
425 6.3616 0.00000
426 6.4323 0.00000
427 6.5032 0.00000
428 6.5543 0.00000
429 6.5882 0.00000
430 6.6653 0.00000
431 6.6958 0.00000
432 6.7099 0.00000
433 6.7257 0.00000
434 6.7752 0.00000
435 6.7980 0.00000
436 6.8463 0.00000
437 6.8817 0.00000
438 6.9096 0.00000
439 6.9398 0.00000
440 6.9876 0.00000
441 6.9981 0.00000
442 7.0318 0.00000
443 7.0765 0.00000
444 7.1262 0.00000
445 7.1418 0.00000
446 7.1705 0.00000
447 7.1986 0.00000
448 7.2462 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.490 -0.001 -0.002 -0.003 0.005 0.007 0.011
13.490 17.937 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.306 0.005 -0.004 8.425 -0.008 0.005
-0.002 -0.003 0.005 -4.292 0.002 -0.008 8.403 -0.004
-0.003 -0.005 -0.004 0.002 -4.290 0.005 -0.004 8.399
0.005 0.006 8.425 -0.008 0.005 -18.618 0.013 -0.005
0.007 0.009 -0.008 8.403 -0.004 0.013 -18.585 0.011
0.011 0.015 0.005 -0.004 8.399 -0.005 0.011 -18.577
total augmentation occupancy for first ion, spin component: 1
9.163 -4.380 -0.477 -0.025 -0.326 -0.109 -0.002 -0.072
-4.380 2.246 0.300 0.048 0.247 0.070 0.002 0.047
-0.477 0.300 1.891 -0.202 0.250 0.205 -0.039 0.036
-0.025 0.048 -0.202 1.397 0.204 -0.039 0.118 0.027
-0.326 0.247 0.250 0.204 1.530 0.035 0.027 0.131
-0.109 0.070 0.205 -0.039 0.035 0.026 -0.007 0.006
-0.002 0.002 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.072 0.047 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3675.77153 77.15396 -3008.86275 -195.92963 2242.65399 1118.64747
Hartree 6040.53125 9676.51290 6535.59939 -324.41420 1155.88238 206.36986
E(xc) -2772.36458 -2774.77408 -2772.59981 1.00010 5.72379 4.88727
Local -10975.13163-18480.91295-12224.76476 549.11778 -3331.79896 -1245.17938
n-local -1260.32109 -1259.15263 -1257.96673 -8.43999 0.11909 -5.02952
augment 137.08305 139.68342 141.19094 -0.40721 2.27426 0.25841
Kinetic 11596.45915 11710.50711 11670.90950 -17.19479 -78.42568 -75.92618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.7009959 -15.1678971 -20.6798331 3.7320689 -3.5711212 4.0279194
in kB -8.9355722 -9.8922620 -13.4870592 2.4339961 -2.3290286 2.6269452
external PRESSURE = -10.7716311 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.151E+02 -.765E+02 0.528E+02 0.164E+02 0.787E+02 -.352E+01 -.112E+01 -.223E+01 0.444E-02 0.191E-02 0.598E-03
-.550E+02 0.701E+02 -.955E+02 0.554E+02 -.707E+02 0.960E+02 -.481E+00 0.735E+00 -.588E+00 0.339E-02 0.104E-02 0.285E-03
-.512E+02 -.252E+02 -.180E+02 0.517E+02 0.261E+02 0.178E+02 -.632E+00 -.112E+01 0.224E+00 0.380E-02 -.153E-02 -.156E-03
-.303E+02 -.276E+01 -.387E+01 0.339E+02 0.352E+01 0.657E+01 -.354E+01 -.828E+00 -.263E+01 0.479E-02 -.105E-02 -.218E-03
-.540E+02 -.761E+02 -.479E+01 0.542E+02 0.796E+02 0.311E+01 -.153E+00 -.327E+01 0.161E+01 0.312E-02 -.321E-02 0.526E-04
-.593E+02 -.847E+01 0.154E+01 0.588E+02 0.887E+01 -.257E+01 0.509E+00 -.559E+00 0.114E+01 0.186E-02 -.130E-02 0.135E-02
-.398E+02 0.109E+03 -.440E+02 0.395E+02 -.109E+03 0.438E+02 0.463E+00 0.115E+01 0.236E+00 0.959E-03 0.115E-02 0.153E-02
-.350E+02 0.149E+03 -.124E+03 0.347E+02 -.152E+03 0.126E+03 0.209E+00 0.275E+01 -.113E+01 0.188E-02 0.257E-02 0.598E-03
-.896E+01 0.692E+02 0.274E+02 0.637E+01 -.700E+02 -.309E+02 0.251E+01 0.776E+00 0.342E+01 -.989E-03 0.279E-02 0.186E-02
-.433E+02 0.231E+02 0.226E+02 0.403E+02 -.252E+02 -.255E+02 0.286E+01 0.190E+01 0.283E+01 0.860E-03 -.231E-02 0.267E-02
-.332E+02 0.236E+02 0.942E+01 0.344E+02 -.212E+02 -.406E+01 -.136E+01 -.257E+01 -.563E+01 -.150E-02 0.428E-03 0.183E-02
-.982E+02 -.445E+02 0.116E+03 0.999E+02 0.454E+02 -.117E+03 -.151E+01 -.641E+00 0.138E+01 -.511E-02 -.264E-02 0.229E-02
-.619E+02 -.903E+02 0.933E+02 0.638E+02 0.916E+02 -.941E+02 -.198E+01 -.156E+01 0.456E+00 -.506E-02 -.354E-02 0.117E-02
0.364E+02 -.366E+01 0.100E+03 -.364E+02 0.603E+00 -.107E+03 0.134E+00 0.328E+01 0.674E+01 -.126E-02 -.229E-02 -.284E-02
0.148E+03 0.616E+02 -.481E+01 -.149E+03 -.624E+02 0.569E+01 0.133E+01 0.551E+00 -.118E+01 0.131E-02 0.487E-03 -.200E-02
0.129E+03 0.996E+02 0.334E+01 -.131E+03 -.100E+03 -.310E+01 0.149E+01 0.993E+00 0.932E-01 0.143E-02 0.132E-02 -.553E-03
-.126E+02 -.720E+02 0.704E+02 0.158E+02 0.785E+02 -.687E+02 -.373E+01 -.650E+01 -.172E+01 -.793E-03 -.241E-02 -.975E-03
-.105E+03 0.961E+01 0.625E+02 0.108E+03 -.111E+02 -.627E+02 -.172E+01 0.162E+01 0.288E+00 -.444E-02 -.223E-02 0.896E-03
-.140E+03 -.159E+02 0.237E+02 0.142E+03 0.154E+02 -.241E+02 -.248E+01 0.314E+00 0.295E+00 -.389E-02 -.331E-02 0.163E-02
-.265E+02 -.269E+01 0.360E+02 0.244E+02 -.253E+01 -.391E+02 0.269E+01 0.533E+01 0.314E+01 -.280E-02 -.425E-02 -.418E-03
0.648E+02 -.832E+02 0.128E+02 -.666E+02 0.839E+02 -.122E+02 0.121E+01 -.867E+00 -.745E+00 0.268E-03 -.321E-02 -.111E-02
0.927E+02 -.609E+02 0.638E+02 -.945E+02 0.610E+02 -.638E+02 0.223E+01 0.317E-01 0.985E-01 0.139E-02 -.316E-02 -.118E-02
-.326E+02 -.183E+02 -.248E+02 0.332E+02 0.224E+02 0.270E+02 -.920E+00 -.354E+01 -.231E+01 -.189E-02 -.373E-02 -.981E-03
-.430E+02 0.294E+02 -.465E+02 0.440E+02 -.295E+02 0.474E+02 -.900E+00 -.108E+00 -.892E+00 -.124E-02 -.228E-02 -.927E-03
0.354E+02 -.469E+02 -.110E+02 -.361E+02 0.481E+02 0.112E+02 0.453E+00 -.955E+00 -.304E+00 -.258E-02 -.123E-02 -.598E-03
-.321E+02 -.300E+02 -.256E+02 0.343E+02 0.326E+02 0.292E+02 -.151E+01 -.292E+01 -.289E+01 -.278E-02 -.262E-02 -.389E-03
0.107E+03 -.644E+02 -.290E+01 -.109E+03 0.660E+02 0.164E+01 0.236E+01 -.188E+01 0.128E+01 -.339E-02 0.138E-02 -.108E-03
0.983E+02 -.195E+02 -.289E+02 -.992E+02 0.197E+02 0.282E+02 0.840E+00 0.646E-01 0.733E+00 -.199E-02 0.155E-02 -.297E-04
0.284E+02 0.532E+02 -.657E+02 -.279E+02 -.546E+02 0.657E+02 -.379E+00 0.107E+01 0.783E-01 -.389E-04 0.857E-03 -.931E-03
-.478E+02 0.832E+02 -.774E+02 0.502E+02 -.852E+02 0.791E+02 -.249E+01 0.223E+01 -.165E+01 0.279E-03 -.732E-03 -.126E-02
0.869E+02 0.246E+02 -.378E+02 -.898E+02 -.271E+02 0.347E+02 0.200E+01 0.292E+01 0.241E+01 0.104E-02 0.933E-03 -.155E-02
0.615E+02 0.206E+02 -.510E+02 -.622E+02 -.251E+02 0.495E+02 0.125E+01 0.370E+01 0.172E+01 -.276E-02 0.193E-02 -.244E-03
0.795E+02 -.553E+02 -.580E+02 -.755E+02 0.608E+02 0.587E+02 -.419E+01 -.535E+01 -.952E+00 -.151E-04 -.343E-04 -.131E-02
0.264E+02 0.605E+02 -.141E+03 -.260E+02 -.620E+02 0.144E+03 -.434E+00 0.115E+01 -.238E+01 0.222E-02 -.137E-02 -.115E-02
-.413E+02 0.540E+02 -.125E+03 0.425E+02 -.543E+02 0.126E+03 -.107E+01 0.558E+00 -.155E+01 0.303E-02 -.277E-02 -.126E-02
0.704E+02 0.123E+02 -.303E+01 -.756E+02 -.171E+02 0.306E+01 0.541E+01 0.461E+01 0.310E+00 0.551E-03 -.269E-02 -.254E-02
0.117E+03 -.869E+02 0.777E+02 -.117E+03 0.896E+02 -.800E+02 0.622E+00 -.239E+01 0.197E+01 -.633E-03 -.140E-03 -.321E-02
0.136E+03 -.798E+02 0.655E+02 -.137E+03 0.805E+02 -.674E+02 0.108E+01 -.104E+01 0.212E+01 -.131E-02 0.123E-02 -.270E-02
-.423E+02 -.807E+01 -.534E+02 0.438E+02 0.102E+02 0.596E+02 -.179E+01 -.228E+01 -.643E+01 0.317E-02 -.160E-02 0.562E-04
-.164E+03 0.312E+01 0.194E+01 0.166E+03 -.368E+01 -.282E+01 -.194E+01 0.676E+00 0.126E+01 0.500E-02 -.294E-02 -.279E-03
-.190E+03 -.173E+02 -.231E+02 0.192E+03 0.169E+02 0.230E+02 -.233E+01 0.336E+00 -.326E+00 0.585E-02 -.259E-02 0.166E-02
-.770E+02 -.294E+02 0.192E+02 0.765E+02 0.284E+02 -.254E+02 0.784E+00 0.997E+00 0.653E+01 0.455E-02 -.150E-02 0.162E-02
0.815E+02 -.498E+02 -.390E+02 -.832E+02 0.503E+02 0.394E+02 0.130E+01 -.535E+00 -.823E+00 0.264E-02 -.130E-02 0.591E-03
0.130E+03 -.100E+02 -.161E+02 -.132E+03 0.103E+02 0.160E+02 0.229E+01 -.188E+00 0.447E+00 0.132E-02 -.130E-02 -.705E-03
-.309E+02 -.961E+01 -.359E+02 0.309E+02 0.121E+02 0.399E+02 0.269E+00 -.197E+01 -.386E+01 0.407E-02 -.254E-02 0.195E-02
0.483E+02 0.302E+02 0.894E+01 -.492E+02 -.306E+02 -.809E+01 0.787E+00 0.227E+00 -.102E+01 0.340E-02 -.230E-02 0.141E-02
-.524E+02 -.607E+02 0.581E+02 0.532E+02 0.619E+02 -.576E+02 -.542E+00 -.882E+00 -.365E+00 0.452E-02 -.139E-02 0.298E-03
-.374E+02 -.448E+02 0.105E+02 0.358E+02 0.448E+02 -.597E+01 0.724E+00 -.685E+00 -.403E+01 0.524E-02 -.558E-03 0.103E-02
-.103E+03 -.785E+02 0.986E+02 0.105E+03 0.802E+02 -.988E+02 -.250E+01 -.193E+01 0.838E-01 0.413E-02 -.621E-03 0.179E-03
-.200E+02 -.177E+02 0.916E+02 0.209E+02 0.177E+02 -.921E+02 -.686E+00 0.129E+00 0.647E+00 0.262E-02 -.102E-02 0.757E-03
0.114E+03 0.454E+02 0.795E+02 -.115E+03 -.462E+02 -.798E+02 0.846E+00 0.562E+00 0.139E+00 0.112E-02 -.174E-02 0.111E-02
0.138E+03 0.832E+02 0.260E+02 -.141E+03 -.853E+02 -.256E+02 0.261E+01 0.231E+01 -.192E+00 0.934E-03 -.248E-02 0.196E-02
0.676E+02 0.266E+02 0.643E+02 -.649E+02 -.271E+02 -.682E+02 -.115E+01 0.113E+01 0.349E+01 -.342E-03 -.127E-02 -.106E-02
-.175E+02 -.440E+02 0.120E+02 0.163E+02 0.474E+02 -.165E+02 0.101E+01 -.340E+01 0.452E+01 0.212E-02 0.189E-03 -.107E-02
0.370E+02 -.164E+02 -.687E+02 -.384E+02 0.181E+02 0.742E+02 0.175E+01 -.174E+01 -.570E+01 0.834E-03 0.125E-02 -.176E-02
0.162E+03 0.206E+02 0.405E+01 -.165E+03 -.212E+02 -.532E+01 0.227E+01 0.732E+00 0.160E+01 -.180E-03 0.184E-03 -.278E-02
0.157E+03 0.157E+02 -.271E+02 -.159E+03 -.163E+02 0.267E+02 0.171E+01 0.555E+00 0.980E-01 0.106E-02 0.414E-03 -.303E-02
-.153E+02 -.387E+02 -.273E+02 0.168E+02 0.369E+02 0.203E+02 -.191E+01 0.183E+01 0.729E+01 0.347E-02 0.141E-02 -.353E-02
-.152E+03 -.868E+02 -.124E+03 0.154E+03 0.874E+02 0.125E+03 -.159E+01 -.728E+00 -.942E+00 0.375E-02 0.318E-02 -.792E-03
-.145E+03 -.400E+02 -.100E+03 0.147E+03 0.398E+02 0.101E+03 -.245E+01 0.332E+00 -.168E+00 0.256E-02 0.263E-02 -.939E-03
0.314E+01 -.257E+02 -.160E+02 -.921E+01 0.292E+02 0.187E+02 0.600E+01 -.343E+01 -.234E+01 0.133E-02 0.177E-02 -.117E-02
0.361E+02 -.369E+02 0.105E+03 -.365E+02 0.374E+02 -.108E+03 0.521E+00 -.566E+00 0.236E+01 0.780E-03 0.162E-02 -.179E-02
0.977E+02 -.623E+02 0.127E+03 -.987E+02 0.632E+02 -.128E+03 0.874E+00 -.904E+00 0.119E+01 -.228E-02 0.285E-02 -.673E-03
0.316E+02 0.406E+02 0.474E+02 -.281E+02 -.443E+02 -.506E+02 -.362E+01 0.382E+01 0.290E+01 -.345E-02 0.312E-02 0.999E-03
-.162E+02 0.497E+02 -.115E+03 0.160E+02 -.494E+02 0.116E+03 0.280E-02 -.179E+00 -.734E+00 -.117E-02 0.147E-02 0.113E-02
-.762E+02 0.545E+02 -.943E+02 0.773E+02 -.554E+02 0.952E+02 -.892E+00 0.752E+00 -.127E+01 0.129E-02 0.109E-02 0.428E-03
0.525E+02 -.537E+01 0.397E+02 -.534E+02 0.888E+01 -.367E+02 0.164E+01 -.271E+01 -.279E+01 -.628E-02 0.348E-02 0.468E-03
0.822E+02 0.513E+02 0.437E+02 -.833E+02 -.521E+02 -.434E+02 0.104E+01 0.474E+00 -.430E+00 -.499E-02 0.385E-02 -.118E-02
-.310E+02 -.233E+02 0.200E+02 0.314E+02 0.244E+02 -.194E+02 -.156E+00 -.790E+00 -.536E+00 -.515E-02 0.405E-02 -.914E-03
0.450E+02 -.770E+01 0.182E+02 -.486E+02 0.872E+01 -.148E+02 0.235E+01 -.172E+01 -.297E+01 -.502E-02 0.458E-02 0.620E-03
-.118E+03 -.441E+02 -.407E+01 0.120E+03 0.460E+02 0.385E+01 -.263E+01 -.220E+01 -.256E-01 -.443E-02 0.401E-02 -.841E-03
-.791E+02 0.187E+02 -.192E+02 0.802E+02 -.183E+02 0.190E+02 -.101E+01 -.196E+00 0.378E+00 -.426E-02 0.401E-02 -.962E-03
0.582E+02 0.927E+02 0.263E-01 -.591E+02 -.936E+02 -.745E+00 0.589E+00 0.555E+00 0.565E+00 -.408E-02 0.390E-02 -.875E-03
0.139E+03 0.965E+02 0.382E+02 -.142E+03 -.980E+02 -.382E+02 0.239E+01 0.186E+01 0.269E+00 -.417E-02 0.335E-02 -.168E-02
-.151E+02 0.730E+02 0.447E+01 0.193E+02 -.746E+02 -.744E+01 -.234E+01 0.217E+01 0.256E+01 -.204E-02 0.231E-02 -.367E-03
-.484E+02 0.478E+02 -.422E+02 0.487E+02 -.516E+02 0.389E+02 -.117E+01 0.286E+01 0.290E+01 -.353E-02 0.237E-02 -.115E-02
-.195E+02 0.116E+01 -.743E+02 0.170E+02 0.400E+01 0.764E+02 0.312E+01 -.522E+01 -.203E+01 0.198E-03 -.149E-02 -.144E-02
0.781E+02 0.646E+02 0.529E+02 -.802E+02 -.661E+02 -.544E+02 0.155E+01 0.158E+01 0.142E+01 0.303E-02 -.270E-02 -.129E-02
0.716E+02 0.626E+02 0.149E+02 -.735E+02 -.634E+02 -.152E+02 0.233E+01 0.747E+00 0.367E+00 0.393E-02 -.270E-02 -.137E-02
-.740E+02 0.313E+02 -.645E+02 0.768E+02 -.378E+02 0.631E+02 -.345E+01 0.656E+01 0.126E+01 0.353E-02 -.377E-02 -.208E-02
-.145E+03 -.657E+02 -.144E+03 0.147E+03 0.668E+02 0.145E+03 -.153E+01 -.117E+01 -.808E+00 0.822E-03 -.313E-02 -.251E-02
-.154E+03 -.248E+02 -.147E+03 0.157E+03 0.249E+02 0.149E+03 -.275E+01 -.128E-01 -.150E+01 0.240E-03 -.232E-02 -.176E-02
-.448E+02 -.546E+02 0.367E+02 0.414E+02 0.545E+02 -.413E+02 0.296E+01 0.138E+00 0.387E+01 0.670E-03 0.249E-02 0.862E-04
0.387E+00 -.710E+02 -.449E+02 0.321E+00 0.721E+02 0.468E+02 -.759E+00 -.125E+01 -.192E+01 0.189E-02 0.235E-02 0.353E-03
0.118E+03 0.200E+01 0.138E+02 -.119E+03 -.302E+01 -.132E+02 0.217E+01 0.118E+01 -.794E+00 0.243E-02 0.192E-02 0.166E-02
-.224E+02 0.787E+01 0.826E+02 0.259E+02 -.114E+02 -.788E+02 -.371E+01 0.343E+01 -.354E+01 0.369E-02 0.246E-02 0.110E-02
-.835E+02 -.708E+02 0.156E+03 0.850E+02 0.715E+02 -.158E+03 -.157E+01 -.517E+00 0.122E+01 0.257E-02 0.275E-02 -.290E-03
-.136E+03 -.552E+02 0.684E+02 0.139E+03 0.549E+02 -.683E+02 -.313E+01 0.155E+00 0.199E+00 0.800E-03 0.225E-02 -.179E-03
0.391E+02 -.233E+02 0.577E+02 -.394E+02 0.277E+02 -.606E+02 0.542E+00 -.436E+01 0.248E+01 0.381E-02 0.247E-02 0.161E-02
0.977E+01 -.260E+02 -.193E+02 -.104E+02 0.274E+02 0.193E+02 0.685E+00 -.150E+01 0.649E-01 0.354E-02 0.205E-02 0.112E-02
-.761E+02 0.755E+01 0.111E+03 0.762E+02 -.672E+01 -.112E+03 -.112E+00 -.798E+00 0.134E+01 0.471E-02 0.205E-02 0.596E-03
-.131E+02 -.278E+02 0.941E+02 0.103E+02 0.321E+02 -.951E+02 0.229E+01 -.392E+01 0.155E+01 0.536E-02 0.286E-02 -.255E-04
-.132E+03 0.541E+02 0.166E+03 0.133E+03 -.548E+02 -.169E+03 -.868E+00 0.546E+00 0.294E+01 0.460E-02 0.851E-03 0.464E-03
-.104E+03 0.530E+02 0.795E+02 0.104E+03 -.537E+02 -.802E+02 -.556E+00 0.773E+00 0.702E+00 0.210E-02 -.303E-04 0.120E-02
-.440E+02 -.331E+01 -.802E+02 0.442E+02 0.298E+01 0.811E+02 -.209E+00 0.256E+00 -.785E+00 0.731E-03 0.616E-03 0.129E-02
0.246E+02 -.380E+02 -.135E+03 -.262E+02 0.389E+02 0.138E+03 0.159E+01 -.843E+00 -.268E+01 0.182E-02 0.158E-02 0.112E-02
-.183E+02 0.217E+02 -.437E+02 0.208E+02 -.255E+02 0.444E+02 -.223E+01 0.357E+01 -.111E+01 -.152E-02 -.616E-03 0.237E-02
-.279E+02 0.705E+02 0.351E+02 0.304E+02 -.735E+02 -.326E+02 -.253E+01 0.302E+01 -.236E+01 0.468E-03 -.152E-02 0.154E-02
0.398E+02 -.327E+02 0.614E+02 -.429E+02 0.377E+02 -.636E+02 0.319E+01 -.485E+01 0.239E+01 -.322E-02 -.281E-02 0.217E-02
0.657E+02 0.831E+02 0.156E+03 -.663E+02 -.848E+02 -.157E+03 0.606E+00 0.151E+01 0.105E+01 -.523E-02 -.355E-02 0.489E-03
0.836E+02 0.471E+02 0.161E+03 -.847E+02 -.478E+02 -.162E+03 0.989E+00 0.909E+00 0.176E+01 -.514E-02 -.447E-02 0.223E-03
0.186E+02 0.144E+02 0.307E+02 -.143E+02 -.201E+02 -.295E+02 -.435E+01 0.544E+01 -.138E+01 -.402E-02 -.403E-02 0.175E-02
-.875E+01 -.110E+03 -.655E+02 0.906E+01 0.112E+03 0.668E+02 -.315E+00 -.178E+01 -.118E+01 -.365E-02 -.333E-02 0.322E-02
-.455E+02 -.950E+02 -.716E+02 0.465E+02 0.955E+02 0.729E+02 -.916E+00 -.771E+00 -.140E+01 -.288E-02 -.258E-02 0.353E-02
0.622E+02 -.353E+01 0.312E+02 -.660E+02 0.529E+01 -.378E+02 0.414E+01 -.201E+01 0.644E+01 -.444E-02 -.146E-02 -.194E-03
0.113E+03 -.479E+02 -.870E+02 -.115E+03 0.490E+02 0.889E+02 0.175E+01 -.910E+00 -.180E+01 -.519E-02 0.107E-02 0.195E-02
0.109E+03 -.732E+02 -.423E+02 -.110E+03 0.738E+02 0.419E+02 0.113E+01 -.792E+00 0.322E+00 -.440E-02 0.283E-02 0.117E-02
0.463E+02 -.441E+02 0.303E+02 -.479E+02 0.451E+02 -.320E+02 0.109E+01 -.724E+00 0.173E+01 -.261E-02 0.477E-03 -.135E-02
-.286E+02 0.447E+02 0.586E+02 0.285E+02 -.446E+02 -.597E+02 0.449E+00 -.309E+00 0.104E+01 -.130E-02 -.222E-02 -.297E-02
-.619E+02 0.709E+02 0.536E+02 0.628E+02 -.713E+02 -.547E+02 -.120E+01 0.531E+00 0.127E+01 -.190E-02 -.259E-02 -.266E-02
0.108E+03 0.482E+01 0.638E+02 -.113E+03 -.463E+01 -.653E+02 0.488E+01 -.154E+00 0.151E+01 0.629E-02 0.849E-03 0.907E-03
-.130E+03 0.350E+02 -.938E+01 0.139E+03 -.361E+02 0.856E+01 -.837E+01 0.112E+01 0.965E+00 -.178E-02 0.810E-03 0.316E-02
-.413E+02 0.391E+02 0.492E+02 0.431E+02 -.407E+02 -.522E+02 -.187E+01 0.150E+01 0.302E+01 -.360E-02 -.511E-02 -.624E-03
0.830E+02 -.724E+02 -.119E+03 -.842E+02 0.747E+02 0.124E+03 0.127E+01 -.222E+01 -.454E+01 -.998E-03 0.112E-02 -.109E-02
-.974E+02 -.136E+02 0.721E+02 0.101E+03 0.126E+02 -.744E+02 -.365E+01 0.101E+01 0.219E+01 0.644E-02 -.199E-02 0.258E-02
0.689E+02 0.140E+01 -.733E+02 -.673E+02 -.288E+01 0.752E+02 -.158E+01 0.153E+01 -.172E+01 0.114E-02 -.122E-03 -.227E-02
0.325E+02 0.623E+02 0.116E+03 -.344E+02 -.638E+02 -.119E+03 0.197E+01 0.148E+01 0.340E+01 -.702E-02 0.572E-02 0.135E-02
-.224E+01 0.210E+02 -.135E+03 0.278E+01 -.216E+02 0.140E+03 -.679E+00 0.734E+00 -.521E+01 -.240E-02 0.598E-03 -.162E-02
0.999E+01 0.879E+02 0.818E+02 -.130E+02 -.946E+02 -.842E+02 0.305E+01 0.669E+01 0.236E+01 0.514E-02 0.368E-02 0.128E-02
0.655E+02 -.286E+02 0.681E+02 -.666E+02 0.292E+02 -.699E+02 0.106E+01 -.614E+00 0.171E+01 -.161E-02 -.297E-02 0.318E-02
0.134E+03 0.969E+01 0.201E+02 -.159E+03 -.248E+02 0.985E+01 0.246E+02 0.151E+02 -.300E+02 -.516E-03 -.351E-02 -.421E-02
0.665E+02 0.174E+03 -.169E+03 -.865E+02 -.225E+03 0.181E+03 0.199E+02 0.500E+02 -.124E+02 0.567E-02 0.544E-02 0.133E-04
0.707E+02 -.187E+03 0.238E+03 -.813E+02 0.228E+03 -.273E+03 0.105E+02 -.414E+02 0.349E+02 0.643E-02 -.305E-02 -.623E-03
-.278E+02 0.286E+03 -.141E+03 0.369E+02 -.329E+03 0.176E+03 -.912E+01 0.434E+02 -.344E+02 -.489E-02 0.719E-02 0.693E-03
-.169E+03 -.278E+03 0.216E+02 0.183E+03 0.331E+03 -.289E+02 -.141E+02 -.535E+02 0.730E+01 0.150E-02 -.705E-02 0.328E-02
-.648E+02 -.234E+02 0.105E+03 0.851E+02 0.357E+02 -.142E+03 -.202E+02 -.123E+02 0.370E+02 0.332E-02 -.362E-02 -.361E-02
-.108E+03 0.249E+03 -.119E+03 0.136E+03 -.297E+03 0.135E+03 -.279E+02 0.476E+02 -.162E+02 -.276E-02 -.558E-02 -.249E-02
0.163E+03 -.652E+02 0.178E+03 -.202E+03 0.824E+02 -.216E+03 0.387E+02 -.169E+02 0.367E+02 -.470E-02 -.216E-02 -.901E-03
-.121E+03 0.847E+02 -.252E+03 0.164E+03 -.103E+03 0.285E+03 -.428E+02 0.179E+02 -.330E+02 0.571E-02 0.132E-02 -.281E-02
0.183E+03 -.206E+03 -.979E+02 -.217E+03 0.251E+03 0.884E+02 0.335E+02 -.445E+02 0.935E+01 -.666E-02 0.454E-02 -.198E-03
-.156E+03 -.250E+02 -.141E+03 0.188E+03 0.169E+02 0.169E+03 -.312E+02 0.804E+01 -.276E+02 0.615E-02 0.231E-02 -.333E-02
-.207E+02 0.219E+03 0.113E+02 -.642E+01 -.266E+03 -.215E+02 0.269E+02 0.464E+02 0.101E+02 0.545E-02 -.408E-02 0.321E-02
-.250E+03 -.251E+03 0.181E+03 0.290E+03 0.287E+03 -.204E+03 -.394E+02 -.352E+02 0.229E+02 0.639E-02 0.145E-02 0.129E-02
0.353E+03 0.134E+03 0.721E+01 -.405E+03 -.156E+03 0.317E+01 0.512E+02 0.207E+02 -.101E+02 -.344E-02 -.218E-02 -.273E-02
-.256E+03 -.987E+02 -.265E+03 0.288E+03 0.103E+03 0.307E+03 -.320E+02 -.378E+01 -.414E+02 -.108E-02 0.490E-02 -.104E-03
-.213E+03 -.556E+02 -.191E+03 0.234E+03 0.816E+02 0.215E+03 -.210E+02 -.260E+02 -.244E+02 0.405E-02 -.280E-02 -.275E-02
0.244E+03 0.235E+03 0.157E+03 -.279E+03 -.281E+03 -.171E+03 0.341E+02 0.449E+02 0.133E+02 -.961E-02 0.229E-02 0.864E-03
-.117E+03 -.710E+02 0.195E+03 0.163E+03 0.973E+02 -.216E+03 -.450E+02 -.257E+02 0.203E+02 -.421E-02 0.569E-02 0.626E-03
0.226E+03 0.162E+03 0.149E+02 -.280E+03 -.181E+03 -.531E+01 0.520E+02 0.191E+02 -.932E+01 -.105E-02 0.140E-02 -.153E-03
-.287E+03 -.187E+03 -.189E+03 0.327E+03 0.226E+03 0.205E+03 -.393E+02 -.386E+02 -.159E+02 -.345E-02 0.309E-02 -.173E-02
0.114E+03 -.963E+02 -.948E+02 -.122E+03 0.124E+03 0.128E+03 0.850E+01 -.275E+02 -.328E+02 -.736E-02 -.404E-02 0.257E-02
0.221E+03 0.546E+02 -.137E+03 -.247E+03 -.651E+02 0.183E+03 0.261E+02 0.105E+02 -.456E+02 0.533E-02 0.285E-02 0.324E-02
-.230E+03 0.105E+03 0.316E+03 0.265E+03 -.132E+03 -.354E+03 -.348E+02 0.260E+02 0.374E+02 0.971E-02 0.396E-02 -.258E-02
0.901E+02 -.141E+03 -.274E+03 -.114E+03 0.168E+03 0.316E+03 0.242E+02 -.272E+02 -.413E+02 -.447E-02 -.110E-03 0.409E-02
-.121E+02 0.822E+02 0.273E+03 0.192E+02 -.817E+02 -.329E+03 -.705E+01 -.413E+00 0.559E+02 0.926E-03 -.259E-02 0.179E-02
-.105E+02 -.422E+02 0.214E+01 0.107E+02 0.477E+02 -.435E+01 -.229E+00 -.550E+01 0.224E+01 0.924E-03 -.116E-02 -.165E-03
-.421E+01 0.562E+02 -.476E+02 0.371E+01 -.614E+02 0.499E+02 0.522E+00 0.529E+01 -.241E+01 0.476E-03 0.130E-02 0.601E-04
-.423E+02 -.146E+02 0.541E+02 0.457E+02 0.161E+02 -.587E+02 -.341E+01 -.152E+01 0.453E+01 -.195E-02 -.954E-03 0.900E-03
-.245E+02 -.429E+02 0.191E+02 0.284E+02 0.473E+02 -.186E+02 -.384E+01 -.442E+01 -.431E+00 -.199E-02 -.148E-02 0.617E-03
0.610E+02 0.208E+02 -.198E+02 -.647E+02 -.219E+02 0.242E+02 0.365E+01 0.116E+01 -.435E+01 0.917E-03 0.181E-03 -.815E-03
0.567E+02 0.469E+02 -.291E+01 -.606E+02 -.512E+02 0.234E+01 0.396E+01 0.427E+01 0.549E+00 0.108E-02 0.715E-03 -.176E-03
-.352E+02 0.258E+02 0.193E+02 0.387E+02 -.300E+02 -.211E+02 -.362E+01 0.425E+01 0.177E+01 -.160E-02 -.126E-03 0.391E-03
-.641E+02 -.494E+01 -.111E+01 0.701E+02 0.515E+01 0.164E+01 -.590E+01 -.199E+00 -.520E+00 -.127E-02 -.853E-03 0.707E-03
0.294E+02 -.352E+02 -.110E+02 -.326E+02 0.393E+02 0.132E+02 0.338E+01 -.416E+01 -.222E+01 0.246E-03 -.733E-03 -.402E-03
0.444E+02 0.805E+00 0.174E+02 -.503E+02 -.163E+01 -.174E+02 0.584E+01 0.814E+00 0.153E-01 0.105E-02 -.830E-03 -.235E-03
0.402E+02 -.228E+02 0.246E+01 -.444E+02 0.262E+02 -.502E+01 0.418E+01 -.334E+01 0.256E+01 -.115E-02 0.615E-03 -.739E-05
-.241E+02 0.312E+02 -.249E+02 0.284E+02 -.345E+02 0.275E+02 -.431E+01 0.328E+01 -.252E+01 0.196E-03 -.946E-04 -.515E-03
-.276E+01 0.382E+02 -.612E+02 0.289E+01 -.425E+02 0.650E+02 -.133E+00 0.443E+01 -.392E+01 0.751E-03 -.267E-03 -.183E-03
-.435E+02 0.231E+02 -.557E+02 0.476E+02 -.233E+02 0.598E+02 -.411E+01 0.215E+00 -.413E+01 0.132E-02 -.946E-03 -.775E-04
0.328E+02 -.252E+02 0.332E+02 -.330E+02 0.297E+02 -.367E+02 0.283E+00 -.463E+01 0.366E+01 -.427E-03 0.701E-04 -.858E-03
0.410E+02 -.272E+02 0.347E+02 -.454E+02 0.278E+02 -.386E+02 0.441E+01 -.560E+00 0.390E+01 -.664E-03 0.605E-03 -.613E-03
-.564E+02 0.211E+01 0.155E+02 0.607E+02 -.347E+01 -.191E+02 -.436E+01 0.135E+01 0.365E+01 0.148E-02 -.109E-02 -.272E-03
-.714E+02 -.891E+01 -.117E+02 0.771E+02 0.910E+01 0.134E+02 -.565E+01 -.184E+00 -.165E+01 0.147E-02 -.983E-03 0.636E-03
0.457E+02 -.283E+02 -.233E+02 -.500E+02 0.298E+02 0.269E+02 0.435E+01 -.154E+01 -.352E+01 0.446E-03 -.382E-03 0.206E-03
0.753E+02 -.214E+01 0.927E+01 -.810E+02 0.175E+01 -.110E+02 0.564E+01 0.378E+00 0.165E+01 -.135E-03 -.264E-03 -.433E-03
-.523E+02 -.366E+02 0.301E+02 0.571E+02 0.402E+02 -.303E+02 -.472E+01 -.363E+01 0.270E+00 0.997E-03 -.610E-04 -.183E-03
0.485E+02 0.327E+02 -.613E+01 -.533E+02 -.364E+02 0.636E+01 0.471E+01 0.361E+01 -.244E+00 -.867E-04 -.514E-03 0.639E-03
0.660E+02 0.176E+02 0.127E+02 -.701E+02 -.198E+02 -.164E+02 0.419E+01 0.214E+01 0.370E+01 -.326E-03 -.268E-03 -.754E-03
0.657E+02 0.125E+02 -.848E+01 -.714E+02 -.127E+02 0.101E+02 0.561E+01 0.244E+00 -.155E+01 0.477E-04 -.223E-03 -.865E-03
-.624E+02 -.322E+02 -.492E+02 0.664E+02 0.338E+02 0.530E+02 -.406E+01 -.166E+01 -.378E+01 0.117E-02 0.980E-03 0.659E-04
-.712E+02 -.850E+01 -.316E+02 0.770E+02 0.826E+01 0.302E+02 -.580E+01 0.227E+00 0.133E+01 0.612E-03 0.573E-03 -.155E-03
0.114E+02 -.704E+01 0.421E+02 -.106E+02 0.733E+01 -.478E+02 -.757E+00 -.298E+00 0.580E+01 0.404E-03 0.378E-03 -.835E-03
0.485E+02 -.338E+02 0.470E+02 -.524E+02 0.366E+02 -.503E+02 0.386E+01 -.283E+01 0.328E+01 -.124E-02 0.111E-02 -.280E-03
-.164E+01 0.145E+02 -.593E+02 0.118E+01 -.143E+02 0.648E+02 0.470E+00 -.232E+00 -.561E+01 -.443E-03 0.234E-03 0.764E-03
-.375E+02 0.288E+02 -.382E+02 0.414E+02 -.314E+02 0.414E+02 -.400E+01 0.267E+01 -.315E+01 0.866E-03 0.135E-04 0.430E-03
-.406E+02 -.251E+02 -.950E+01 0.454E+02 0.287E+02 0.960E+01 -.475E+01 -.357E+01 -.623E-01 -.109E-02 0.776E-03 0.417E-04
0.558E+02 0.321E+02 0.181E+02 -.607E+02 -.355E+02 -.182E+02 0.489E+01 0.335E+01 0.759E-01 -.684E-03 0.848E-03 -.371E-03
0.416E+02 0.310E+02 0.386E+02 -.448E+02 -.353E+02 -.409E+02 0.324E+01 0.437E+01 0.241E+01 0.820E-03 -.597E-03 -.186E-03
0.478E+02 0.296E+02 0.113E+02 -.538E+02 -.296E+02 -.122E+02 0.595E+01 0.307E-01 0.837E+00 0.102E-02 -.723E-03 -.311E-03
-.456E+02 -.329E+02 -.475E+02 0.483E+02 0.371E+02 0.502E+02 -.284E+01 -.420E+01 -.276E+01 -.296E-04 -.968E-03 -.761E-03
-.681E+02 -.699E+01 -.522E+02 0.739E+02 0.631E+01 0.538E+02 -.580E+01 0.665E+00 -.155E+01 -.394E-03 -.431E-03 -.498E-03
0.652E+01 -.259E+02 -.575E+02 -.824E+01 0.276E+02 0.627E+02 0.174E+01 -.165E+01 -.517E+01 0.409E-03 0.103E-02 0.130E-03
0.735E+02 0.116E+02 0.147E-01 -.794E+02 -.125E+02 0.115E+01 0.580E+01 0.809E+00 -.112E+01 0.521E-03 0.325E-03 0.474E-03
-.339E+02 -.270E+02 0.652E+02 0.354E+02 0.294E+02 -.701E+02 -.152E+01 -.245E+01 0.508E+01 0.637E-03 0.757E-03 -.343E-03
-.419E+02 -.184E+02 0.140E+02 0.478E+02 0.195E+02 -.150E+02 -.580E+01 -.110E+01 0.946E+00 -.233E-03 0.395E-03 -.121E-03
-.410E+02 0.216E+02 0.632E+02 0.433E+02 -.229E+02 -.684E+02 -.234E+01 0.136E+01 0.521E+01 0.152E-02 0.887E-04 -.517E-04
0.244E+02 -.180E+02 -.569E+02 -.268E+02 0.193E+02 0.621E+02 0.242E+01 -.139E+01 -.520E+01 0.282E-03 0.501E-03 0.238E-03
0.229E+02 0.497E+02 0.548E+02 -.229E+02 -.546E+02 -.577E+02 0.470E-01 0.499E+01 0.298E+01 -.147E-02 -.712E-03 0.430E-04
0.382E+02 0.215E+02 0.613E+02 -.417E+02 -.221E+02 -.660E+02 0.355E+01 0.608E+00 0.463E+01 -.139E-02 -.125E-02 -.198E-03
-.128E+00 -.460E+02 -.371E+02 0.249E-01 0.509E+02 0.400E+02 0.106E+00 -.501E+01 -.293E+01 -.102E-02 -.753E-03 0.934E-03
-.278E+02 -.337E+02 -.468E+02 0.312E+02 0.342E+02 0.515E+02 -.336E+01 -.476E+00 -.476E+01 -.553E-03 -.682E-03 0.969E-03
0.382E+02 -.159E+02 -.445E+02 -.402E+02 0.172E+02 0.497E+02 0.211E+01 -.136E+01 -.527E+01 -.135E-02 0.357E-03 0.735E-03
0.442E+02 -.292E+02 -.179E+02 -.491E+02 0.323E+02 0.183E+02 0.487E+01 -.309E+01 -.423E+00 -.812E-03 0.121E-02 0.381E-03
-.146E+02 0.260E+02 0.247E+02 0.168E+02 -.275E+02 -.297E+02 -.223E+01 0.151E+01 0.501E+01 -.231E-03 -.773E-03 -.881E-03
-.401E+02 0.357E+02 0.208E+02 0.451E+02 -.386E+02 -.213E+02 -.498E+01 0.293E+01 0.457E+00 -.402E-03 -.711E-03 -.820E-03
0.565E+02 0.245E+01 0.316E+02 -.621E+02 -.428E+01 -.359E+02 0.560E+01 0.183E+01 0.430E+01 0.129E-02 0.344E-03 0.397E-03
0.978E+01 -.184E+02 0.177E+02 -.126E+02 0.201E+02 -.224E+02 0.290E+01 -.183E+01 0.478E+01 -.684E-03 0.370E-03 -.559E-03
-----------------------------------------------------------------------------------------------
0.771E+01 0.399E+01 0.611E+02 0.940E-12 -.586E-12 -.174E-11 -.775E+01 -.403E+01 -.610E+02 0.193E-01 -.135E-01 -.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66470 5.99057 11.86862 0.107973 0.242324 -0.033642
0.29746 6.68693 12.46601 0.007338 0.191273 -0.086549
0.38647 7.96543 11.88731 -0.111392 -0.231422 0.026839
12.83948 8.08065 10.85725 0.031862 -0.064772 0.077324
1.31247 8.90305 12.32539 0.038284 0.227119 -0.065569
2.12859 8.49069 13.37115 0.024045 -0.158214 0.109225
2.05345 7.20324 0.46059 0.121426 0.264099 0.004783
1.14370 6.25797 0.01222 -0.104349 -0.314863 0.070246
2.91174 7.17197 1.67670 -0.072666 0.035315 -0.111701
3.02953 9.31844 0.74322 -0.087789 -0.144437 -0.049822
3.67876 9.06812 3.11240 -0.113943 -0.199734 -0.278227
4.61312 10.08739 3.24989 0.120625 0.247952 0.242701
4.69902 10.80302 4.45291 -0.009670 -0.181585 -0.332051
3.84171 10.46615 5.49493 0.064130 0.215578 0.280021
2.91157 9.43164 5.36641 -0.085399 -0.243050 -0.301549
2.82884 8.72773 4.17136 0.014601 0.180009 0.322674
4.49427 12.27085 7.01732 -0.543113 -0.019895 -0.007215
5.87399 12.37097 7.04728 0.612433 0.154487 0.075285
6.46698 0.03242 7.62114 -0.452971 -0.163567 -0.092286
5.64675 1.03657 8.14561 0.595540 0.106867 0.100090
4.26299 0.94475 8.07200 -0.624014 -0.191122 -0.098442
3.67732 13.29083 7.50159 0.442173 0.190162 0.077920
7.21747 2.05944 9.84162 -0.344473 0.529094 -0.189203
7.33372 3.43402 10.41334 0.096813 -0.201314 0.009611
6.37268 4.24317 9.80726 -0.163441 0.260588 -0.062503
5.67831 3.44999 8.76277 0.760200 -0.302998 0.711384
6.16467 5.57719 10.16185 0.139939 -0.241168 0.020916
7.04486 6.05518 11.12636 -0.094773 0.228969 -0.015908
8.02575 5.25461 11.70835 0.153166 -0.315766 0.031748
8.19829 3.90525 11.39562 -0.111565 0.296008 0.008466
8.88833 6.10371 12.56594 -0.968372 0.358584 -0.744960
7.23474 7.45531 11.61109 0.550702 -0.756280 0.156175
9.31082 8.56246 12.55785 -0.197420 0.164402 -0.315564
10.31764 8.50713 0.05299 -0.023849 -0.324602 0.252941
11.30976 9.47232 0.08559 0.074710 0.328281 -0.214256
11.27921 10.53243 12.64382 0.159180 -0.222582 0.339641
10.24088 10.63263 11.72373 -0.033166 0.331620 -0.285621
9.25702 9.65501 11.66710 -0.018313 -0.317877 0.218709
12.64683 11.97422 0.42775 -0.345979 -0.146631 -0.268651
0.44456 12.10378 0.79585 0.342915 0.116875 0.377196
0.76982 12.50390 2.10771 -0.259281 -0.113630 -0.424140
13.27045 12.80048 2.99193 0.292521 0.043180 0.325848
11.94078 12.77655 2.57042 -0.375630 -0.105171 -0.439953
11.61508 12.34677 1.29141 0.270749 0.134958 0.390080
12.61966 12.31670 5.28917 0.285395 0.482719 0.143867
12.67576 13.03553 6.57273 -0.127056 -0.194224 -0.165367
0.19060 0.47975 6.50566 0.251739 0.244374 0.100294
0.68131 0.53821 5.07754 -0.835151 -0.719376 0.500678
0.61523 1.17309 7.64130 -0.216843 -0.212537 -0.105576
13.37835 0.96321 8.78839 0.234827 0.178692 0.090687
12.21730 0.20493 8.76596 -0.299745 -0.280068 -0.163501
11.84735 12.89018 7.67306 0.160400 0.222891 0.207701
11.50941 0.30497 10.06216 1.545217 0.633114 -0.409252
0.04699 1.49080 10.20465 -0.123060 -0.017728 -0.028693
11.98031 1.47490 12.22086 0.331122 -0.050603 -0.225476
10.63454 1.48672 12.61335 -0.333976 0.083590 0.321197
10.26316 1.93209 0.41801 0.302653 -0.087291 -0.314731
11.24334 2.39416 1.29925 -0.448779 0.080690 0.250128
12.58252 2.36376 0.93062 0.415239 -0.088265 -0.305043
12.96265 1.89303 13.13914 -0.313916 0.092564 0.309219
9.83688 3.38563 3.05977 -0.067808 0.029147 0.341611
8.88364 4.03007 2.26573 0.130077 -0.050490 -0.389393
7.81589 4.70829 2.84998 -0.132465 0.076937 0.371222
7.68470 4.75064 4.24269 -0.117717 0.062230 -0.296064
8.63250 4.09107 5.03451 -0.131532 0.083785 0.373577
9.69311 3.40950 4.46265 0.212507 -0.120263 -0.387996
5.43542 5.37405 5.40454 0.646574 0.804588 0.221290
5.16327 6.52203 6.35497 -0.058715 -0.234805 -0.155263
6.27219 7.36970 6.34378 0.211277 0.341799 0.137924
7.22748 6.88726 5.31246 -1.237046 -0.692571 0.525130
6.42004 8.45453 7.21673 -0.050041 -0.305273 -0.246466
5.34692 8.65695 8.07096 0.029705 0.234126 0.177829
4.19341 7.87794 8.03280 -0.224984 -0.334573 -0.155222
4.06680 6.76892 7.18074 0.078837 0.322083 0.218377
3.17542 8.49759 8.94447 1.853058 0.572287 -0.411620
5.15270 9.76352 9.04985 -0.848834 -0.876102 -0.365521
3.07173 10.79096 10.01528 0.599629 -0.059277 0.088540
1.71534 10.94324 9.74698 -0.547503 0.096589 -0.088088
1.03489 12.11267 10.09741 0.452296 -0.068071 0.060441
1.74814 13.19103 10.63883 -0.606421 0.087099 -0.172065
3.07041 12.99788 11.02225 0.539514 -0.104407 0.146501
3.73899 11.79928 10.74078 -0.433566 0.098110 -0.103803
1.50104 3.64656 10.06110 -0.505849 0.002082 -0.749670
0.09388 3.06909 10.20757 -0.048917 -0.069040 -0.002236
12.62959 3.59302 9.22057 0.400924 0.165040 -0.200287
13.03489 4.30989 8.13978 -0.214151 -0.145967 0.241326
0.90710 4.53076 7.86826 -0.014555 0.175508 -0.330291
1.86695 4.19046 8.75298 -0.048394 -0.160094 0.327789
11.13362 5.86987 7.93197 0.251096 0.083606 -0.457792
10.92621 6.99727 7.01266 0.026586 -0.088436 0.060284
11.57351 6.71192 5.80231 0.007906 0.033057 -0.077624
12.36792 5.46634 5.98722 -0.536188 0.422865 0.546480
11.44735 7.54031 4.68724 0.071699 -0.134172 0.016892
10.68682 8.68309 4.90233 -0.084265 0.133016 -0.036487
10.16171 9.01663 6.15239 -0.008367 -0.066186 0.114618
10.24013 8.17798 7.25481 -0.025182 0.084845 -0.068341
9.38043 10.26499 6.03077 0.206585 -0.230359 -0.338192
10.15108 9.66784 3.92282 -0.003657 -0.011543 0.109140
8.65811 11.69495 4.14326 0.106330 0.113421 0.205101
7.86106 11.58546 3.00269 -0.013909 -0.214855 -0.131129
7.06340 12.65098 2.59075 -0.027566 0.245396 0.114256
7.06551 0.37159 3.34028 -0.057749 -0.207377 -0.209389
7.90813 0.49309 4.44819 -0.006625 0.261960 0.149359
8.70525 12.90920 4.84917 0.027139 -0.247823 -0.099966
5.60655 1.73178 1.94449 0.400733 -0.258629 -0.104542
4.42145 2.45362 2.04776 -0.354945 0.217208 0.103601
3.77179 2.86817 0.88412 0.291863 -0.179587 -0.061844
4.30590 2.54634 13.09857 -0.460480 0.281212 0.045914
5.48522 1.82130 13.01903 0.411442 -0.254096 -0.078254
6.16486 1.41497 0.69887 -0.266226 0.152294 0.124677
12.12397 6.88504 10.95266 0.078256 0.030174 0.048723
3.41273 8.48944 1.83260 0.049192 0.068479 0.143546
6.21590 2.14899 8.83346 -0.052996 -0.102814 -0.034444
8.44404 7.44364 12.36125 0.108794 0.086724 0.076395
13.45461 13.01484 4.39472 -0.009188 -0.007724 -0.117854
12.34287 1.05207 10.90315 0.004250 0.051952 0.118203
6.75334 5.62877 4.89659 0.089710 -0.029286 -0.009318
3.78713 9.66683 9.47999 -0.140501 0.138893 0.102716
12.10959 5.03715 7.33690 0.053933 0.009760 0.020252
9.35816 10.57736 4.66533 -0.043270 0.055246 -0.014997
3.80590 11.09773 6.71857 0.038698 -0.067641 -0.096882
12.23831 4.87310 12.11307 -0.089744 -0.239938 0.069692
12.59454 8.98577 10.07392 0.000874 0.063924 -0.058867
3.11412 6.24143 2.43962 0.014671 -0.063353 0.065989
3.33858 10.48968 0.60475 0.022709 0.118609 -0.015257
12.31331 11.47209 12.63978 0.030767 0.057041 0.026335
7.80012 1.05210 10.17940 0.245095 -0.436209 0.132716
4.82851 3.82184 7.98416 -0.639521 0.293043 -0.570789
9.79874 5.74721 13.27191 0.810720 -0.316763 0.618604
6.52432 8.41368 11.40386 -0.431194 0.652792 -0.131223
10.98471 2.77347 2.61638 0.105123 -0.048730 -0.128978
12.01039 11.29012 5.04969 -0.229214 -0.370562 -0.096638
1.50263 1.26556 4.58178 0.676799 0.592661 -0.407866
10.41803 13.32104 10.30743 -1.344008 -0.555554 0.301176
2.25797 3.71809 11.02095 0.448212 0.024983 0.593393
1.23480 1.01261 10.83906 0.105013 -0.105685 0.037500
4.74113 4.43607 5.11918 -0.523478 -0.708632 -0.216245
8.21071 7.43657 4.88004 1.007929 0.581777 -0.417721
2.05673 8.10538 9.14946 -1.539935 -0.544067 0.295677
5.95877 10.59058 9.38667 0.661806 0.738213 0.321278
6.23333 1.43927 3.14794 -0.071705 0.087611 -0.012157
10.57944 5.66523 9.00338 -0.164139 -0.091014 0.375392
13.11589 4.91000 5.21867 0.458940 -0.344919 -0.496266
8.82519 10.87941 6.93088 -0.175286 0.181699 0.276989
10.29312 9.68638 2.71630 0.012165 0.008212 -0.093060
1.35654 9.91406 11.91767 -0.011953 -0.095055 0.032013
1.04746 5.26689 0.46696 0.016789 0.120957 -0.046646
5.25284 10.36078 2.41326 -0.020013 -0.024748 -0.007963
5.40907 11.62176 4.54471 0.009518 0.014162 0.024600
2.23031 9.21156 6.18787 0.005176 0.022820 0.029499
2.08620 7.93923 4.05870 -0.007131 -0.011197 -0.024581
6.52637 11.56792 6.70160 -0.103295 0.040043 0.017924
7.54777 0.08793 7.70604 0.084103 0.011529 0.015854
3.62971 1.72471 8.49596 0.103646 -0.041622 -0.015305
2.60212 13.15018 7.49499 -0.072140 -0.010473 -0.002081
5.40015 6.19118 9.69141 -0.012819 0.047839 -0.005078
8.97894 3.30189 11.85557 0.020606 -0.047961 0.007159
10.34029 7.69402 0.77739 -0.004730 0.111123 -0.095060
12.08903 9.43076 0.84502 -0.017859 -0.027112 0.009807
10.19525 11.48543 11.04158 0.018448 -0.120787 0.096558
8.45046 9.74090 10.94070 0.009276 0.031785 -0.027752
1.24854 11.84734 0.10471 -0.059020 -0.010405 -0.016529
1.81140 12.53620 2.42116 0.047792 0.006655 0.042238
11.13667 13.06663 3.24766 0.066085 0.000101 0.019451
10.57640 12.27803 0.97889 -0.042977 -0.012515 -0.036765
1.47896 1.83265 7.60897 0.040426 0.031920 0.018692
10.98354 12.22605 7.70683 -0.022783 -0.032139 -0.021566
9.86164 1.11606 11.94041 0.065779 0.014246 0.003815
9.21682 1.89212 0.71035 -0.054987 0.005486 0.035905
13.34854 2.68125 1.64196 -0.073261 -0.001386 0.008149
0.48114 1.85686 12.88703 0.049957 -0.014562 -0.029638
9.01599 4.06777 1.18309 -0.026087 -0.005314 0.140231
7.09465 5.24340 2.23008 0.022362 -0.018007 -0.026799
8.54104 4.13950 6.12653 0.012580 -0.009212 -0.126579
10.44651 2.90437 5.07037 -0.035839 0.024302 0.020611
7.29759 9.10027 7.22117 -0.018526 0.026075 0.032886
3.16893 6.15657 7.16681 -0.005107 -0.044119 -0.032335
1.13239 10.14400 9.28901 0.090720 0.052604 0.033043
13.50667 12.13544 9.93820 -0.099896 0.002063 -0.017848
3.60765 0.32745 11.53913 -0.092717 -0.042661 -0.057550
4.77679 11.68212 11.03088 0.070314 -0.005887 0.022659
13.29677 3.36701 11.21600 0.017199 -0.000059 0.015796
11.57643 3.42803 9.42090 -0.135767 -0.030316 0.040570
1.18342 5.01020 6.92341 -0.057626 -0.058037 0.110511
2.91916 4.40310 8.58004 0.050911 0.022852 -0.063368
11.88617 7.28897 3.71952 -0.033841 0.028215 0.028382
9.78645 8.42483 8.21591 0.015368 -0.024728 -0.015049
7.84051 10.64466 2.44745 -0.002569 0.071629 0.044753
6.40560 12.53870 1.73068 0.004939 -0.024868 -0.013953
7.89409 1.43195 5.00478 0.001456 -0.083988 -0.058454
9.33943 13.00132 5.72889 -0.013935 0.024093 -0.004703
4.02604 2.70323 3.03728 0.072506 -0.040124 -0.078884
2.85170 3.44612 0.95998 -0.033826 0.031271 0.014270
5.90997 1.54203 12.05075 -0.069785 0.044507 0.069602
7.10106 0.86734 0.62354 0.042954 -0.025725 -0.017935
11.33748 6.63391 10.34513 0.011915 0.003605 0.008227
3.78070 2.87551 12.19947 0.078237 -0.057678 0.070725
-----------------------------------------------------------------------------------
total drift: -0.023952 -0.048503 0.056896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4309048704 eV
energy without entropy= -1428.4787782260 energy(sigma->0) = -1428.44686266
d Force =-0.1375292E+00[-0.398E+00, 0.123E+00] d Energy =-0.1334545E+00-0.407E-02
d Force =-0.9835538E+02[-0.998E+02,-0.969E+02] d Ewald =-0.9834806E+02-0.732E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.133455 1 .order 0.137529 -0.123065 0.398123
(g-gl).g = 0.123E+00 g.g = 0.123E+00 gl.gl = 0.000E+00
g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.24480 (harmonic = 0.23612) maximal distance =0.00457652
next E = -1428.579482 (d E = -0.01512)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1247005E+00 (-0.1185081E+01)
number of electron 692.0000011 magnetization
augmentation part 29.4709655 magnetization
free energy = -0.142855561193E+04 energy without entropy= -0.142860580829E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3122239E-01 (-0.4573830E-01)
number of electron 692.0000010 magnetization
augmentation part 29.4688655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
0.9212
free energy = -0.142858683432E+04 energy without entropy= -0.142863547952E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.5735166E-02 (-0.1321303E-02)
number of electron 692.0000010 magnetization
augmentation part 29.4651093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
1.0860 1.7328
free energy = -0.142858109915E+04 energy without entropy= -0.142863034526E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1575474E-02 (-0.8976099E-03)
number of electron 692.0000010 magnetization
augmentation part 29.4607340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
2.1472 0.9557 0.9557
free energy = -0.142857952368E+04 energy without entropy= -0.142862835500E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.4696376E-05 (-0.1689609E-03)
number of electron 692.0000010 magnetization
augmentation part 29.4653325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
2.3892 1.1268 1.1268 0.6914
free energy = -0.142857951898E+04 energy without entropy= -0.142862884324E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1687159E-04 (-0.3636524E-04)
number of electron 692.0000010 magnetization
augmentation part 29.4676738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
2.2670 1.1704 1.1704 0.7992 0.7361
free energy = -0.142857950211E+04 energy without entropy= -0.142862857867E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1805408E-04 (-0.6274304E-05)
number of electron 692.0000010 magnetization
augmentation part 29.4668125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
2.4477 1.3866 1.3866 0.9530 0.9530 0.6464
free energy = -0.142857948406E+04 energy without entropy= -0.142862865424E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5735114E-05 (-0.2061033E-05)
number of electron 692.0000010 magnetization
augmentation part 29.4668125 magnetization
free energy = -0.142857947832E+04 energy without entropy= -0.142862868858E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1594 2 -55.2460 3 -55.2648 4 -57.1819 5 -55.1035
6 -55.3082 7 -55.3246 8 -55.2097 9 -57.2457 10 -57.2664
11 -55.3628 12 -54.4469 13 -54.3269 14 -55.8733 15 -54.3820
16 -54.4990 17 -55.6930 18 -54.2796 19 -54.3787 20 -55.4173
21 -54.4283 22 -54.2701 23 -57.4361 24 -55.5441 25 -55.5382
26 -57.4738 27 -55.4447 28 -55.5507 29 -55.5137 30 -55.3650
31 -57.4081 32 -57.4650 33 -55.3331 34 -54.1367 35 -54.0927
36 -55.4462 37 -53.9015 38 -54.1639 39 -55.5989 40 -54.1700
41 -54.3352 42 -55.2761 43 -54.2931 44 -54.1537 45 -57.3141
46 -55.3446 47 -55.4269 48 -57.3152 49 -55.2966 50 -55.4997
51 -55.2679 52 -55.2179 53 -56.9624 54 -57.5056 55 -55.3959
56 -54.2345 57 -54.3223 58 -55.7256 59 -54.2076 60 -54.3011
61 -55.9955 62 -54.4036 63 -54.5780 64 -55.4194 65 -54.6817
66 -54.5308 67 -57.2354 68 -55.4075 69 -55.4066 70 -57.2942
71 -55.2507 72 -55.3531 73 -55.3958 74 -55.3306 75 -57.3364
76 -57.1954 77 -55.3240 78 -54.1902 79 -54.2459 80 -55.7662
81 -54.1572 82 -54.2111 83 -56.4731 84 -55.0450 85 -55.0439
86 -56.0581 87 -55.2060 88 -54.6480 89 -57.8836 90 -55.6116
91 -55.6177 92 -57.7275 93 -55.4259 94 -55.4544 95 -55.4350
96 -55.4151 97 -57.3605 98 -57.3036 99 -55.4591 100 -54.5563
101 -54.4455 102 -55.8721 103 -54.3254 104 -54.5356 105 -55.4773
106 -53.8091 107 -53.8728 108 -53.6732 109 -54.0003 110 -54.0660
111 -70.2784 112 -70.6151 113 -70.8973 114 -70.8569 115 -70.6800
116 -70.5613 117 -70.5803 118 -70.6769 119 -71.1817 120 -70.8010
121 -77.2504 122 -75.8496 123 -75.8215 124 -75.9456 125 -76.0016
126 -76.8572 127 -76.1177 128 -76.2032 129 -76.1592 130 -76.1788
131 -77.3028 132 -76.0998 133 -75.9631 134 -75.5628 135 -75.7805
136 -77.1839 137 -75.8797 138 -76.0385 139 -76.0385 140 -75.9183
141 -77.1185 142 -76.7102 143 -76.4578 144 -76.0776 145 -75.9940
146 -37.9471 147 -38.1016 148 -37.6170 149 -37.6265 150 -37.7503
151 -37.7638 152 -37.4747 153 -37.5029 154 -37.7358 155 -37.6414
156 -38.4028 157 -38.2144 158 -37.2730 159 -37.4082 160 -36.9556
161 -37.2845 162 -37.3334 163 -37.4217 164 -37.5707 165 -37.4366
166 -38.2866 167 -38.1168 168 -37.2521 169 -37.7205 170 -37.4121
171 -37.4375 172 -37.6150 173 -37.7173 174 -38.0200 175 -37.8611
176 -38.1694 177 -38.2595 178 -37.2617 179 -37.6701 180 -37.3644
181 -37.2045 182 -37.8704 183 -38.1033 184 -38.1772 185 -37.7424
186 -38.3331 187 -38.3706 188 -37.7006 189 -37.7448 190 -37.5945
191 -37.8163 192 -36.8844 193 -37.0464 194 -37.3348 195 -37.5759
196 -39.8469 197 -36.8170
E-fermi : -0.3928 XC(G=0): -7.3528 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9883 2.00000
2 -22.6357 2.00000
3 -22.6255 2.00000
4 -22.6212 2.00000
5 -22.5911 2.00000
6 -22.5748 2.00000
7 -22.5360 2.00000
8 -22.5213 2.00000
9 -22.4794 2.00000
10 -22.4413 2.00000
11 -22.3996 2.00000
12 -22.3919 2.00000
13 -22.3537 2.00000
14 -22.2535 2.00000
15 -22.2236 2.00000
16 -22.1187 2.00000
17 -22.1081 2.00000
18 -21.9876 2.00000
19 -21.9486 2.00000
20 -21.9136 2.00000
21 -21.8940 2.00000
22 -21.8874 2.00000
23 -21.8147 2.00000
24 -21.7462 2.00000
25 -21.5183 2.00000
26 -20.2571 2.00000
27 -19.9310 2.00000
28 -19.8645 2.00000
29 -19.8594 2.00000
30 -19.7548 2.00000
31 -19.7169 2.00000
32 -19.7142 2.00000
33 -19.6645 2.00000
34 -19.6182 2.00000
35 -19.3645 2.00000
36 -18.1505 2.00000
37 -18.0749 2.00000
38 -17.9471 2.00000
39 -17.8962 2.00000
40 -17.7304 2.00000
41 -17.2575 2.00000
42 -17.1033 2.00000
43 -17.0867 2.00000
44 -16.9536 2.00000
45 -16.8772 2.00000
46 -16.8183 2.00000
47 -16.7332 2.00000
48 -16.6606 2.00000
49 -16.5629 2.00000
50 -16.3821 2.00000
51 -16.0019 2.00000
52 -15.9258 2.00000
53 -15.8271 2.00000
54 -15.7259 2.00000
55 -15.6039 2.00000
56 -15.3440 2.00000
57 -15.2716 2.00000
58 -15.2426 2.00000
59 -15.0565 2.00000
60 -14.9866 2.00000
61 -14.9707 2.00000
62 -14.7622 2.00000
63 -14.7292 2.00000
64 -14.6940 2.00000
65 -14.3936 2.00000
66 -14.3221 2.00000
67 -14.2714 2.00000
68 -14.2135 2.00000
69 -14.1759 2.00000
70 -14.1582 2.00000
71 -14.0732 2.00000
72 -14.0243 2.00000
73 -13.9797 2.00000
74 -13.9551 2.00000
75 -13.9072 2.00000
76 -13.8507 2.00000
77 -13.6901 2.00000
78 -13.6383 2.00000
79 -13.4660 2.00000
80 -13.3663 2.00000
81 -13.0208 2.00000
82 -12.8990 2.00000
83 -12.8747 2.00000
84 -12.7776 2.00000
85 -12.6369 2.00000
86 -12.5450 2.00000
87 -12.5333 2.00000
88 -12.4922 2.00000
89 -12.4285 2.00000
90 -12.2667 2.00000
91 -12.1537 2.00000
92 -11.9864 2.00000
93 -11.9519 2.00000
94 -11.7246 2.00000
95 -11.6825 2.00000
96 -11.5977 2.00000
97 -11.4418 2.00000
98 -11.4298 2.00000
99 -11.3086 2.00000
100 -11.1870 2.00000
101 -11.1515 2.00000
102 -11.0493 2.00000
103 -11.0264 2.00000
104 -10.9721 2.00000
105 -10.9608 2.00000
106 -10.8793 2.00000
107 -10.8111 2.00000
108 -10.6780 2.00000
109 -10.6340 2.00000
110 -10.5523 2.00000
111 -10.5317 2.00000
112 -10.5115 2.00000
113 -10.4055 2.00000
114 -10.3633 2.00000
115 -10.3225 2.00000
116 -10.2563 2.00000
117 -10.2471 2.00000
118 -10.1862 2.00000
119 -10.1672 2.00000
120 -10.0906 2.00000
121 -10.0444 2.00000
122 -9.9888 2.00000
123 -9.9030 2.00000
124 -9.7857 2.00000
125 -9.6972 2.00000
126 -9.5599 2.00000
127 -9.4578 2.00000
128 -9.3953 2.00000
129 -9.3074 2.00000
130 -9.1983 2.00000
131 -9.1578 2.00000
132 -9.1017 2.00000
133 -9.0793 2.00000
134 -9.0279 2.00000
135 -8.9299 2.00000
136 -8.8436 2.00000
137 -8.7951 2.00000
138 -8.7767 2.00000
139 -8.7677 2.00000
140 -8.6940 2.00000
141 -8.6840 2.00000
142 -8.4431 2.00000
143 -8.3725 2.00000
144 -8.3314 2.00000
145 -8.2572 2.00000
146 -8.1329 2.00000
147 -8.0958 2.00000
148 -8.0747 2.00000
149 -7.9981 2.00000
150 -7.8924 2.00000
151 -7.8470 2.00000
152 -7.8254 2.00000
153 -7.7803 2.00000
154 -7.7643 2.00000
155 -7.6932 2.00000
156 -7.6532 2.00000
157 -7.6050 2.00000
158 -7.5552 2.00000
159 -7.5141 2.00000
160 -7.4047 2.00000
161 -7.3793 2.00000
162 -7.3336 2.00000
163 -7.2917 2.00000
164 -7.2074 2.00000
165 -7.1786 2.00000
166 -7.1463 2.00000
167 -7.1319 2.00000
168 -7.1160 2.00000
169 -7.1080 2.00000
170 -7.0966 2.00000
171 -7.0435 2.00000
172 -7.0226 2.00000
173 -7.0041 2.00000
174 -6.9961 2.00000
175 -6.9590 2.00000
176 -6.9216 2.00000
177 -6.8994 2.00000
178 -6.8733 2.00000
179 -6.8486 2.00000
180 -6.8094 2.00000
181 -6.8016 2.00000
182 -6.7891 2.00000
183 -6.7391 2.00000
184 -6.7315 2.00000
185 -6.6824 2.00000
186 -6.6781 2.00000
187 -6.6590 2.00000
188 -6.6278 2.00000
189 -6.5810 2.00000
190 -6.5634 2.00000
191 -6.5173 2.00000
192 -6.4749 2.00000
193 -6.4520 2.00000
194 -6.4375 2.00000
195 -6.3965 2.00000
196 -6.3791 2.00000
197 -6.3724 2.00000
198 -6.3536 2.00000
199 -6.3387 2.00000
200 -6.2924 2.00000
201 -6.2643 2.00000
202 -6.2242 2.00000
203 -6.1965 2.00000
204 -6.1824 2.00000
205 -6.1485 2.00000
206 -6.1240 2.00000
207 -6.0996 2.00000
208 -6.0885 2.00000
209 -6.0474 2.00000
210 -6.0197 2.00000
211 -6.0094 2.00000
212 -5.9920 2.00000
213 -5.9510 2.00000
214 -5.9400 2.00000
215 -5.9146 2.00000
216 -5.9021 2.00000
217 -5.8867 2.00000
218 -5.8646 2.00000
219 -5.8494 2.00000
220 -5.8259 2.00000
221 -5.7923 2.00000
222 -5.7647 2.00000
223 -5.7533 2.00000
224 -5.7052 2.00000
225 -5.6906 2.00000
226 -5.6822 2.00000
227 -5.6308 2.00000
228 -5.6138 2.00000
229 -5.5658 2.00000
230 -5.5495 2.00000
231 -5.5280 2.00000
232 -5.5172 2.00000
233 -5.5094 2.00000
234 -5.4565 2.00000
235 -5.4511 2.00000
236 -5.3920 2.00000
237 -5.3766 2.00000
238 -5.3536 2.00000
239 -5.3242 2.00000
240 -5.2980 2.00000
241 -5.2799 2.00000
242 -5.2460 2.00000
243 -5.2308 2.00000
244 -5.2068 2.00000
245 -5.1814 2.00000
246 -5.1711 2.00000
247 -5.1136 2.00000
248 -5.1002 2.00000
249 -5.0944 2.00000
250 -5.0657 2.00000
251 -5.0479 2.00000
252 -4.9984 2.00000
253 -4.9738 2.00000
254 -4.9596 2.00000
255 -4.9239 2.00000
256 -4.9096 2.00000
257 -4.8428 2.00000
258 -4.8363 2.00000
259 -4.8208 2.00000
260 -4.7796 2.00000
261 -4.7602 2.00000
262 -4.7299 2.00000
263 -4.6873 2.00000
264 -4.6354 2.00000
265 -4.6160 2.00000
266 -4.5530 2.00000
267 -4.4810 2.00000
268 -4.3915 2.00000
269 -4.3353 2.00000
270 -4.3155 2.00000
271 -4.2885 2.00000
272 -4.1398 2.00000
273 -4.1367 2.00000
274 -4.1072 2.00000
275 -4.0764 2.00000
276 -3.9948 2.00000
277 -3.9919 2.00000
278 -3.8624 2.00000
279 -3.8083 2.00000
280 -3.7011 2.00000
281 -3.6059 2.00000
282 -3.5605 2.00000
283 -3.4566 2.00000
284 -3.4419 2.00000
285 -3.4253 2.00000
286 -3.4066 2.00000
287 -3.2653 2.00000
288 -3.1346 2.00000
289 -3.0626 2.00000
290 -2.9855 2.00000
291 -2.9350 2.00000
292 -2.9069 2.00000
293 -2.8706 2.00000
294 -2.8676 2.00000
295 -2.8444 2.00000
296 -2.8096 2.00000
297 -2.7776 2.00000
298 -2.7483 2.00000
299 -2.7410 2.00000
300 -2.6759 2.00000
301 -2.6297 2.00000
302 -2.6233 2.00000
303 -2.5979 2.00000
304 -2.5585 2.00000
305 -2.5175 2.00000
306 -2.4954 2.00000
307 -2.4764 2.00000
308 -2.3958 2.00000
309 -2.3785 2.00000
310 -2.3693 2.00000
311 -2.3502 2.00000
312 -2.3210 2.00000
313 -2.3050 2.00000
314 -2.2949 2.00000
315 -2.2377 2.00000
316 -2.2193 2.00000
317 -2.1974 2.00000
318 -2.0694 2.00000
319 -1.9845 2.00000
320 -1.9449 2.00000
321 -1.9019 2.00000
322 -1.8629 2.00000
323 -1.8523 2.00000
324 -1.8239 2.00000
325 -1.8110 2.00000
326 -1.7968 2.00000
327 -1.7774 2.00000
328 -1.7478 2.00000
329 -1.6901 2.00000
330 -1.6572 2.00000
331 -1.6468 2.00000
332 -1.5643 2.00000
333 -1.5529 2.00000
334 -1.5004 2.00000
335 -1.4963 2.00000
336 -1.4723 2.00000
337 -1.4521 2.00000
338 -1.4113 2.00000
339 -1.3840 2.00000
340 -1.3226 2.00000
341 -1.1990 2.00000
342 -0.8882 2.00257
343 -0.7157 2.04480
344 -0.6454 2.07049
345 -0.5531 1.98070
346 -0.5278 1.90144
347 0.4894 -0.00000
348 0.5910 -0.00000
349 0.7918 -0.00000
350 0.8504 -0.00000
351 1.0227 -0.00000
352 1.1536 -0.00000
353 1.6026 -0.00000
354 1.6223 -0.00000
355 1.7724 -0.00000
356 1.7960 -0.00000
357 1.8471 -0.00000
358 1.9117 -0.00000
359 1.9263 -0.00000
360 2.1167 -0.00000
361 2.1777 -0.00000
362 2.6741 -0.00000
363 2.9152 -0.00000
364 3.0090 -0.00000
365 3.0199 -0.00000
366 3.0715 -0.00000
367 3.1586 -0.00000
368 3.1871 -0.00000
369 3.2130 -0.00000
370 3.2962 -0.00000
371 3.3066 -0.00000
372 3.3474 -0.00000
373 3.3752 -0.00000
374 3.4686 -0.00000
375 3.5380 -0.00000
376 3.5394 -0.00000
377 3.5823 -0.00000
378 3.6035 -0.00000
379 3.6846 -0.00000
380 3.7692 -0.00000
381 3.8039 -0.00000
382 3.9826 -0.00000
383 4.0663 -0.00000
384 4.1695 -0.00000
385 4.3937 -0.00000
386 4.5554 -0.00000
387 4.5905 -0.00000
388 4.6221 -0.00000
389 4.6434 -0.00000
390 4.6625 -0.00000
391 4.7166 -0.00000
392 4.7512 -0.00000
393 4.7913 -0.00000
394 4.8113 -0.00000
395 4.8632 -0.00000
396 4.9287 -0.00000
397 4.9473 0.00000
398 4.9724 0.00000
399 4.9956 0.00000
400 5.0218 0.00000
401 5.0371 0.00000
402 5.0862 0.00000
403 5.0940 0.00000
404 5.1261 0.00000
405 5.2103 0.00000
406 5.2370 0.00000
407 5.3627 0.00000
408 5.4117 0.00000
409 5.4583 0.00000
410 5.5238 0.00000
411 5.6008 0.00000
412 5.6577 0.00000
413 5.6964 0.00000
414 5.7927 0.00000
415 5.8682 0.00000
416 5.9369 0.00000
417 5.9804 0.00000
418 6.0770 0.00000
419 6.1406 0.00000
420 6.1637 0.00000
421 6.2057 0.00000
422 6.2652 0.00000
423 6.3149 0.00000
424 6.3513 0.00000
425 6.3549 0.00000
426 6.4176 0.00000
427 6.5030 0.00000
428 6.5483 0.00000
429 6.5810 0.00000
430 6.6580 0.00000
431 6.6835 0.00000
432 6.7081 0.00000
433 6.7192 0.00000
434 6.7651 0.00000
435 6.7814 0.00000
436 6.8346 0.00000
437 6.8678 0.00000
438 6.8968 0.00000
439 6.9249 0.00000
440 6.9769 0.00000
441 6.9900 0.00000
442 7.0197 0.00000
443 7.0653 0.00000
444 7.1162 0.00000
445 7.1261 0.00000
446 7.1597 0.00000
447 7.1806 0.00000
448 7.2237 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.292 0.002 -0.008 8.403 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.618 0.013 -0.004
0.007 0.009 -0.008 8.403 -0.004 0.013 -18.585 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.577
total augmentation occupancy for first ion, spin component: 1
9.098 -4.342 -0.458 -0.031 -0.321 -0.106 -0.003 -0.071
-4.342 2.224 0.289 0.052 0.245 0.068 0.003 0.046
-0.458 0.289 1.882 -0.201 0.247 0.203 -0.039 0.035
-0.031 0.052 -0.201 1.394 0.205 -0.039 0.118 0.027
-0.321 0.245 0.247 0.205 1.527 0.035 0.027 0.131
-0.106 0.068 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3756.54040 70.61528 -2996.09385 -201.05735 2248.68902 1114.39273
Hartree 6015.51012 9651.42481 6516.53606 -322.66763 1150.29456 207.45426
E(xc) -2770.78338 -2772.99506 -2770.78406 0.98911 5.76668 4.87235
Local -10886.65244-18447.01661-12212.67744 550.57075 -3329.22771 -1243.19433
n-local -1256.92473 -1256.65199 -1255.80336 -8.08825 -0.05442 -5.02905
augment 137.14297 139.54228 141.00691 -0.38049 2.28707 0.26528
Kinetic 11589.37413 11699.27360 11658.97533 -17.71696 -79.73073 -75.63483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -33.0593494 -19.9933165 -23.0260331 1.6491795 -1.9755282 3.1264094
in kB -21.5607834 -13.0393240 -15.0172136 1.0755687 -1.2884082 2.0389946
external PRESSURE = -16.5391070 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.490E+02 -.142E+02 -.767E+02 0.526E+02 0.154E+02 0.790E+02 -.354E+01 -.114E+01 -.224E+01 -.241E-02 -.204E-03 -.921E-03
-.550E+02 0.704E+02 -.957E+02 0.555E+02 -.710E+02 0.963E+02 -.518E+00 0.654E+00 -.577E+00 -.179E-02 0.662E-03 -.497E-03
-.515E+02 -.258E+02 -.182E+02 0.521E+02 0.268E+02 0.179E+02 -.624E+00 -.107E+01 0.221E+00 -.174E-02 0.180E-02 0.101E-03
-.301E+02 -.296E+01 -.396E+01 0.337E+02 0.377E+01 0.662E+01 -.355E+01 -.818E+00 -.263E+01 -.209E-02 0.125E-02 0.407E-03
-.539E+02 -.757E+02 -.488E+01 0.541E+02 0.791E+02 0.323E+01 -.180E+00 -.337E+01 0.165E+01 -.125E-02 0.334E-02 -.578E-03
-.588E+02 -.863E+01 0.203E+01 0.583E+02 0.910E+01 -.315E+01 0.521E+00 -.502E+00 0.112E+01 -.637E-03 0.167E-02 -.748E-03
-.392E+02 0.109E+03 -.435E+02 0.388E+02 -.110E+03 0.433E+02 0.442E+00 0.108E+01 0.259E+00 0.325E-04 0.999E-03 -.639E-03
-.352E+02 0.148E+03 -.124E+03 0.349E+02 -.151E+03 0.125E+03 0.244E+00 0.290E+01 -.117E+01 -.101E-02 -.312E-03 -.510E-03
-.907E+01 0.692E+02 0.272E+02 0.652E+01 -.700E+02 -.307E+02 0.252E+01 0.767E+00 0.344E+01 0.103E-02 0.164E-03 -.806E-03
-.433E+02 0.228E+02 0.226E+02 0.404E+02 -.248E+02 -.255E+02 0.289E+01 0.193E+01 0.284E+01 -.503E-03 0.124E-02 -.146E-02
-.335E+02 0.229E+02 0.795E+01 0.349E+02 -.204E+02 -.240E+01 -.133E+01 -.252E+01 -.558E+01 0.115E-02 -.347E-03 -.140E-03
-.975E+02 -.436E+02 0.116E+03 0.990E+02 0.443E+02 -.118E+03 -.154E+01 -.697E+00 0.130E+01 0.281E-02 0.690E-03 -.216E-03
-.614E+02 -.903E+02 0.919E+02 0.633E+02 0.917E+02 -.925E+02 -.198E+01 -.149E+01 0.579E+00 0.251E-02 0.733E-03 0.764E-03
0.360E+02 -.306E+01 0.101E+03 -.361E+02 -.147E+00 -.108E+03 0.102E+00 0.323E+01 0.673E+01 0.703E-03 0.156E-02 0.477E-02
0.147E+03 0.607E+02 -.556E+01 -.149E+03 -.613E+02 0.659E+01 0.136E+01 0.622E+00 -.107E+01 0.159E-03 -.273E-04 0.217E-02
0.129E+03 0.997E+02 0.431E+01 -.130E+03 -.101E+03 -.428E+01 0.149E+01 0.925E+00 0.398E-02 -.324E-05 -.203E-03 0.146E-02
-.139E+02 -.722E+02 0.703E+02 0.175E+02 0.787E+02 -.686E+02 -.360E+01 -.654E+01 -.170E+01 -.178E-02 -.128E-02 0.111E-02
-.103E+03 0.102E+02 0.626E+02 0.105E+03 -.118E+02 -.628E+02 -.194E+01 0.160E+01 0.277E+00 0.151E-02 0.409E-03 -.128E-03
-.140E+03 -.166E+02 0.235E+02 0.142E+03 0.162E+02 -.238E+02 -.232E+01 0.383E+00 0.328E+00 0.724E-03 0.195E-02 -.103E-02
-.247E+02 -.214E+01 0.365E+02 0.222E+02 -.322E+01 -.397E+02 0.254E+01 0.534E+01 0.314E+01 0.130E-02 0.213E-02 0.139E-03
0.624E+02 -.839E+02 0.126E+02 -.638E+02 0.847E+02 -.119E+02 0.143E+01 -.836E+00 -.726E+00 -.105E-02 0.764E-03 0.133E-02
0.924E+02 -.601E+02 0.639E+02 -.944E+02 0.601E+02 -.640E+02 0.208E+01 -.389E-01 0.654E-01 -.965E-03 0.203E-03 0.186E-02
-.334E+02 -.166E+02 -.252E+02 0.343E+02 0.203E+02 0.275E+02 -.917E+00 -.354E+01 -.232E+01 0.284E-03 0.388E-02 -.866E-03
-.428E+02 0.287E+02 -.465E+02 0.437E+02 -.286E+02 0.474E+02 -.954E+00 -.607E-01 -.922E+00 0.827E-03 0.195E-02 -.796E-03
0.350E+02 -.464E+02 -.113E+02 -.354E+02 0.474E+02 0.116E+02 0.485E+00 -.105E+01 -.320E+00 0.151E-02 0.154E-02 -.116E-02
-.292E+02 -.310E+02 -.230E+02 0.309E+02 0.339E+02 0.261E+02 -.152E+01 -.295E+01 -.292E+01 0.208E-02 0.201E-02 -.327E-03
0.106E+03 -.648E+02 -.306E+01 -.109E+03 0.665E+02 0.180E+01 0.235E+01 -.180E+01 0.130E+01 0.215E-02 -.242E-03 -.151E-02
0.982E+02 -.188E+02 -.290E+02 -.991E+02 0.188E+02 0.283E+02 0.907E+00 0.343E-01 0.767E+00 0.938E-03 -.499E-03 -.109E-02
0.288E+02 0.524E+02 -.656E+02 -.284E+02 -.536E+02 0.655E+02 -.395E+00 0.120E+01 0.111E+00 -.557E-04 -.371E-03 -.259E-03
-.475E+02 0.836E+02 -.771E+02 0.500E+02 -.858E+02 0.787E+02 -.250E+01 0.215E+01 -.169E+01 -.368E-03 0.151E-02 -.284E-03
0.834E+02 0.261E+02 -.404E+02 -.856E+02 -.290E+02 0.378E+02 0.201E+01 0.297E+01 0.244E+01 -.181E-02 -.408E-03 -.387E-04
0.632E+02 0.180E+02 -.507E+02 -.643E+02 -.218E+02 0.490E+02 0.125E+01 0.374E+01 0.173E+01 0.128E-02 -.250E-02 -.688E-03
0.788E+02 -.552E+02 -.587E+02 -.746E+02 0.607E+02 0.595E+02 -.417E+01 -.544E+01 -.859E+00 -.253E-03 -.371E-03 0.465E-03
0.263E+02 0.598E+02 -.141E+03 -.259E+02 -.612E+02 0.143E+03 -.424E+00 0.131E+01 -.251E+01 -.145E-02 0.639E-03 0.762E-03
-.407E+02 0.551E+02 -.125E+03 0.417E+02 -.556E+02 0.126E+03 -.109E+01 0.474E+00 -.150E+01 -.878E-03 0.275E-02 0.592E-04
0.705E+02 0.120E+02 -.234E+01 -.758E+02 -.167E+02 0.215E+01 0.537E+01 0.467E+01 0.225E+00 0.165E-02 0.154E-02 0.201E-02
0.116E+03 -.859E+02 0.769E+02 -.117E+03 0.885E+02 -.791E+02 0.643E+00 -.257E+01 0.213E+01 0.199E-02 -.348E-03 0.259E-02
0.135E+03 -.805E+02 0.654E+02 -.136E+03 0.815E+02 -.674E+02 0.109E+01 -.959E+00 0.206E+01 0.839E-03 -.234E-02 0.216E-02
-.431E+02 -.868E+01 -.552E+02 0.448E+02 0.109E+02 0.616E+02 -.170E+01 -.224E+01 -.640E+01 -.174E-02 -.339E-03 -.182E-02
-.162E+03 0.328E+01 0.300E+01 0.164E+03 -.392E+01 -.412E+01 -.205E+01 0.640E+00 0.116E+01 -.306E-02 0.518E-03 -.907E-03
-.189E+03 -.177E+02 -.244E+02 0.191E+03 0.173E+02 0.245E+02 -.224E+01 0.373E+00 -.165E+00 -.415E-02 -.284E-03 -.153E-02
-.761E+02 -.291E+02 0.204E+02 0.755E+02 0.281E+02 -.269E+02 0.701E+00 0.981E+00 0.649E+01 -.256E-02 -.357E-03 -.537E-03
0.799E+02 -.500E+02 -.403E+02 -.813E+02 0.505E+02 0.409E+02 0.142E+01 -.502E+00 -.678E+00 -.161E-02 -.122E-03 -.544E-03
0.129E+03 -.963E+01 -.150E+02 -.131E+03 0.988E+01 0.147E+02 0.220E+01 -.233E+00 0.338E+00 0.472E-03 -.262E-03 -.192E-04
-.301E+02 -.812E+01 -.348E+02 0.299E+02 0.102E+02 0.387E+02 0.259E+00 -.198E+01 -.387E+01 -.215E-02 0.957E-03 0.317E-03
0.479E+02 0.297E+02 0.816E+01 -.488E+02 -.299E+02 -.718E+01 0.839E+00 0.288E+00 -.991E+00 -.155E-02 0.899E-03 -.689E-04
-.517E+02 -.602E+02 0.580E+02 0.523E+02 0.611E+02 -.575E+02 -.613E+00 -.957E+00 -.441E+00 -.231E-02 0.762E-04 0.149E-02
-.401E+02 -.471E+02 0.121E+02 0.392E+02 0.477E+02 -.800E+01 0.734E+00 -.704E+00 -.407E+01 -.416E-02 -.166E-02 0.201E-02
-.103E+03 -.785E+02 0.984E+02 0.105E+03 0.804E+02 -.985E+02 -.246E+01 -.188E+01 0.129E+00 -.189E-02 -.580E-03 0.112E-02
-.192E+02 -.170E+02 0.917E+02 0.199E+02 0.169E+02 -.923E+02 -.773E+00 0.731E-01 0.628E+00 0.276E-03 0.101E-03 -.364E-03
0.113E+03 0.445E+02 0.792E+02 -.114E+03 -.452E+02 -.795E+02 0.896E+00 0.661E+00 0.277E+00 0.486E-03 0.639E-03 -.117E-02
0.138E+03 0.832E+02 0.267E+02 -.140E+03 -.855E+02 -.264E+02 0.261E+01 0.228E+01 -.262E+00 0.560E-03 0.165E-02 -.120E-02
0.731E+02 0.288E+02 0.627E+02 -.716E+02 -.298E+02 -.664E+02 -.117E+01 0.117E+01 0.357E+01 0.266E-02 0.882E-03 -.584E-03
-.180E+02 -.435E+02 0.115E+02 0.170E+02 0.469E+02 -.160E+02 0.981E+00 -.342E+01 0.451E+01 0.201E-02 -.154E-02 0.591E-03
0.380E+02 -.164E+02 -.696E+02 -.396E+02 0.181E+02 0.753E+02 0.168E+01 -.173E+01 -.571E+01 0.911E-03 -.138E-02 -.231E-03
0.160E+03 0.210E+02 0.517E+01 -.163E+03 -.217E+02 -.666E+01 0.243E+01 0.736E+00 0.153E+01 -.912E-04 0.389E-04 0.119E-02
0.157E+03 0.154E+02 -.279E+02 -.158E+03 -.160E+02 0.277E+02 0.160E+01 0.601E+00 0.214E+00 -.100E-02 0.431E-04 0.176E-02
-.161E+02 -.383E+02 -.253E+02 0.178E+02 0.365E+02 0.180E+02 -.175E+01 0.179E+01 0.727E+01 -.330E-02 -.206E-03 0.442E-02
-.150E+03 -.869E+02 -.125E+03 0.152E+03 0.876E+02 0.126E+03 -.172E+01 -.719E+00 -.871E+00 -.205E-02 -.222E-02 -.207E-03
-.144E+03 -.395E+02 -.992E+02 0.147E+03 0.392E+02 0.995E+02 -.235E+01 0.283E+00 -.302E+00 -.911E-03 -.231E-02 -.670E-03
0.270E+01 -.255E+02 -.151E+02 -.871E+01 0.290E+02 0.175E+02 0.598E+01 -.343E+01 -.242E+01 -.485E-03 -.844E-03 0.206E-02
0.366E+02 -.370E+02 0.104E+03 -.370E+02 0.376E+02 -.106E+03 0.479E+00 -.549E+00 0.259E+01 -.542E-03 -.105E-03 0.142E-02
0.968E+02 -.616E+02 0.128E+03 -.977E+02 0.625E+02 -.129E+03 0.911E+00 -.942E+00 0.112E+01 0.936E-03 -.234E-03 0.151E-02
0.313E+02 0.409E+02 0.469E+02 -.276E+02 -.447E+02 -.499E+02 -.362E+01 0.384E+01 0.302E+01 0.210E-02 -.784E-03 0.343E-03
-.164E+02 0.500E+02 -.114E+03 0.164E+02 -.497E+02 0.115E+03 0.351E-01 -.205E+00 -.905E+00 0.375E-03 -.159E-03 0.139E-02
-.752E+02 0.538E+02 -.952E+02 0.761E+02 -.546E+02 0.963E+02 -.980E+00 0.797E+00 -.117E+01 -.717E-03 -.412E-03 0.807E-03
0.540E+02 -.251E+01 0.410E+02 -.555E+02 0.536E+01 -.381E+02 0.164E+01 -.272E+01 -.280E+01 0.471E-02 0.297E-03 0.128E-02
0.823E+02 0.505E+02 0.432E+02 -.834E+02 -.510E+02 -.428E+02 0.111E+01 0.524E+00 -.427E+00 0.323E-02 -.162E-02 0.111E-02
-.301E+02 -.225E+02 0.201E+02 0.303E+02 0.234E+02 -.195E+02 -.173E+00 -.907E+00 -.625E+00 0.287E-02 -.195E-02 0.117E-02
0.403E+02 -.102E+02 0.196E+02 -.429E+02 0.119E+02 -.165E+02 0.238E+01 -.177E+01 -.304E+01 0.168E-02 -.298E-02 0.791E-03
-.117E+03 -.446E+02 -.484E+01 0.119E+03 0.467E+02 0.477E+01 -.269E+01 -.212E+01 0.789E-01 0.174E-02 -.279E-02 0.198E-03
-.792E+02 0.193E+02 -.185E+02 0.802E+02 -.190E+02 0.181E+02 -.108E+01 -.238E+00 0.387E+00 0.191E-02 -.176E-02 0.217E-03
0.574E+02 0.918E+02 -.242E+00 -.580E+02 -.925E+02 -.468E+00 0.581E+00 0.705E+00 0.668E+00 0.258E-02 -.162E-02 -.204E-04
0.139E+03 0.968E+02 0.389E+02 -.141E+03 -.985E+02 -.391E+02 0.244E+01 0.177E+01 0.180E+00 0.308E-02 -.818E-03 0.124E-02
-.848E+01 0.750E+02 0.315E+01 0.112E+02 -.772E+02 -.585E+01 -.239E+01 0.224E+01 0.264E+01 0.345E-02 0.205E-03 -.984E-03
-.505E+02 0.448E+02 -.433E+02 0.515E+02 -.478E+02 0.403E+02 -.116E+01 0.290E+01 0.293E+01 0.303E-03 -.247E-02 -.117E-02
-.180E+02 0.843E+00 -.742E+02 0.151E+02 0.444E+01 0.763E+02 0.299E+01 -.529E+01 -.210E+01 -.144E-04 0.153E-02 0.149E-03
0.761E+02 0.652E+02 0.530E+02 -.779E+02 -.668E+02 -.544E+02 0.176E+01 0.162E+01 0.147E+01 -.120E-02 0.218E-02 0.127E-03
0.715E+02 0.624E+02 0.148E+02 -.736E+02 -.632E+02 -.151E+02 0.216E+01 0.787E+00 0.349E+00 -.855E-03 0.173E-02 0.448E-03
-.754E+02 0.329E+02 -.645E+02 0.786E+02 -.395E+02 0.631E+02 -.328E+01 0.658E+01 0.131E+01 -.254E-02 0.294E-02 0.367E-03
-.143E+03 -.661E+02 -.143E+03 0.145E+03 0.673E+02 0.144E+03 -.172E+01 -.117E+01 -.866E+00 -.104E-02 0.112E-02 -.441E-04
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.148E+03 -.261E+01 -.824E-01 -.148E+01 -.146E-02 0.100E-02 -.326E-03
-.462E+02 -.544E+02 0.338E+02 0.431E+02 0.543E+02 -.378E+02 0.297E+01 0.127E+00 0.390E+01 -.559E-03 -.253E-02 -.189E-02
0.302E+00 -.713E+02 -.451E+02 0.384E+00 0.726E+02 0.471E+02 -.678E+00 -.125E+01 -.198E+01 -.503E-03 -.227E-02 -.120E-02
0.118E+03 0.228E+01 0.132E+02 -.120E+03 -.338E+01 -.125E+02 0.206E+01 0.112E+01 -.752E+00 -.138E-02 -.113E-02 -.202E-02
-.227E+02 0.770E+01 0.831E+02 0.264E+02 -.112E+02 -.795E+02 -.366E+01 0.348E+01 -.360E+01 -.261E-02 -.202E-02 -.378E-03
-.833E+02 -.705E+02 0.156E+03 0.848E+02 0.711E+02 -.157E+03 -.160E+01 -.590E+00 0.138E+01 -.130E-02 -.148E-02 0.104E-03
-.135E+03 -.557E+02 0.689E+02 0.138E+03 0.555E+02 -.690E+02 -.318E+01 0.171E+00 0.121E+00 -.108E-03 -.177E-02 0.431E-04
0.399E+02 -.228E+02 0.559E+02 -.404E+02 0.272E+02 -.584E+02 0.553E+00 -.440E+01 0.250E+01 -.316E-02 -.165E-02 -.154E-02
0.998E+01 -.262E+02 -.191E+02 -.107E+02 0.277E+02 0.190E+02 0.708E+00 -.152E+01 0.579E-01 -.292E-02 -.183E-02 -.468E-03
-.760E+02 0.762E+01 0.111E+03 0.761E+02 -.675E+01 -.112E+03 -.922E-01 -.848E+00 0.136E+01 -.326E-02 -.142E-02 -.220E-03
-.151E+02 -.262E+02 0.961E+02 0.127E+02 0.303E+02 -.975E+02 0.230E+01 -.396E+01 0.158E+01 -.437E-02 -.127E-02 0.931E-03
-.132E+03 0.537E+02 0.166E+03 0.133E+03 -.543E+02 -.169E+03 -.905E+00 0.612E+00 0.296E+01 -.286E-02 -.605E-03 -.751E-04
-.105E+03 0.534E+02 0.793E+02 0.105E+03 -.541E+02 -.800E+02 -.541E+00 0.745E+00 0.708E+00 -.134E-02 -.422E-03 -.521E-03
-.441E+02 -.331E+01 -.801E+02 0.443E+02 0.300E+01 0.809E+02 -.202E+00 0.301E+00 -.821E+00 -.791E-03 -.116E-02 -.563E-03
0.244E+02 -.376E+02 -.135E+03 -.260E+02 0.385E+02 0.138E+03 0.161E+01 -.893E+00 -.268E+01 -.189E-02 -.155E-02 -.804E-03
-.177E+02 0.210E+02 -.451E+02 0.200E+02 -.246E+02 0.462E+02 -.225E+01 0.359E+01 -.112E+01 0.611E-03 -.582E-03 -.117E-02
-.279E+02 0.702E+02 0.355E+02 0.304E+02 -.732E+02 -.332E+02 -.253E+01 0.303E+01 -.237E+01 0.243E-04 -.126E-03 -.100E-02
0.403E+02 -.329E+02 0.621E+02 -.435E+02 0.378E+02 -.644E+02 0.316E+01 -.490E+01 0.233E+01 0.182E-02 0.122E-02 -.370E-03
0.656E+02 0.827E+02 0.156E+03 -.662E+02 -.843E+02 -.157E+03 0.610E+00 0.161E+01 0.111E+01 0.255E-02 0.136E-03 -.465E-03
0.833E+02 0.479E+02 0.161E+03 -.843E+02 -.487E+02 -.162E+03 0.100E+01 0.842E+00 0.175E+01 0.284E-02 0.982E-03 0.179E-03
0.185E+02 0.138E+02 0.301E+02 -.142E+02 -.193E+02 -.288E+02 -.431E+01 0.549E+01 -.133E+01 0.347E-02 0.787E-03 0.244E-03
-.866E+01 -.110E+03 -.653E+02 0.896E+01 0.112E+03 0.665E+02 -.320E+00 -.188E+01 -.125E+01 0.296E-02 0.278E-02 0.567E-03
-.451E+02 -.959E+02 -.713E+02 0.460E+02 0.966E+02 0.727E+02 -.931E+00 -.696E+00 -.138E+01 0.216E-02 0.164E-02 -.544E-03
0.634E+02 -.435E+01 0.318E+02 -.674E+02 0.626E+01 -.383E+02 0.404E+01 -.194E+01 0.648E+01 0.382E-02 0.749E-03 0.399E-04
0.112E+03 -.472E+02 -.870E+02 -.114E+03 0.482E+02 0.888E+02 0.188E+01 -.984E+00 -.187E+01 0.254E-02 0.825E-03 -.527E-03
0.108E+03 -.731E+02 -.423E+02 -.109E+03 0.738E+02 0.420E+02 0.102E+01 -.720E+00 0.332E+00 0.237E-02 -.898E-03 -.143E-02
0.446E+02 -.433E+02 0.303E+02 -.459E+02 0.441E+02 -.320E+02 0.126E+01 -.828E+00 0.175E+01 0.682E-03 0.737E-04 -.141E-02
-.274E+02 0.440E+02 0.584E+02 0.270E+02 -.438E+02 -.595E+02 0.317E+00 -.227E+00 0.108E+01 0.194E-02 0.475E-03 -.705E-03
-.617E+02 0.707E+02 0.538E+02 0.627E+02 -.711E+02 -.550E+02 -.111E+01 0.478E+00 0.123E+01 0.189E-02 0.126E-02 0.246E-03
0.109E+03 0.482E+01 0.638E+02 -.114E+03 -.465E+01 -.653E+02 0.496E+01 -.161E+00 0.157E+01 -.389E-02 -.356E-03 -.904E-03
-.130E+03 0.353E+02 -.858E+01 0.139E+03 -.365E+02 0.754E+01 -.839E+01 0.115E+01 0.103E+01 0.145E-02 0.509E-03 -.331E-03
-.410E+02 0.387E+02 0.494E+02 0.429E+02 -.403E+02 -.524E+02 -.188E+01 0.158E+01 0.302E+01 0.135E-02 0.302E-02 -.109E-02
0.832E+02 -.724E+02 -.119E+03 -.844E+02 0.749E+02 0.124E+03 0.121E+01 -.243E+01 -.463E+01 0.226E-03 -.155E-02 0.326E-03
-.972E+02 -.134E+02 0.720E+02 0.101E+03 0.123E+02 -.743E+02 -.359E+01 0.107E+01 0.224E+01 -.379E-02 -.253E-03 -.702E-03
0.694E+02 0.178E+01 -.730E+02 -.678E+02 -.321E+01 0.749E+02 -.166E+01 0.142E+01 -.182E+01 0.159E-02 -.673E-03 0.613E-03
0.326E+02 0.626E+02 0.116E+03 -.345E+02 -.643E+02 -.120E+03 0.189E+01 0.166E+01 0.353E+01 0.440E-02 -.176E-02 0.507E-03
-.193E+01 0.212E+02 -.135E+03 0.248E+01 -.217E+02 0.140E+03 -.584E+00 0.554E+00 -.535E+01 0.938E-03 0.495E-03 -.426E-03
0.100E+02 0.885E+02 0.817E+02 -.130E+02 -.952E+02 -.839E+02 0.302E+01 0.678E+01 0.227E+01 -.428E-02 -.251E-02 -.894E-03
0.656E+02 -.283E+02 0.686E+02 -.667E+02 0.289E+02 -.704E+02 0.111E+01 -.591E+00 0.181E+01 0.538E-03 0.852E-03 -.109E-02
0.134E+03 0.959E+01 0.191E+02 -.159E+03 -.247E+02 0.110E+02 0.247E+02 0.151E+02 -.301E+02 -.246E-03 0.405E-03 0.400E-02
0.659E+02 0.173E+03 -.168E+03 -.857E+02 -.223E+03 0.181E+03 0.198E+02 0.498E+02 -.124E+02 -.380E-02 -.275E-02 -.164E-02
0.709E+02 -.187E+03 0.237E+03 -.814E+02 0.228E+03 -.272E+03 0.105E+02 -.414E+02 0.349E+02 -.227E-02 0.308E-02 0.556E-03
-.278E+02 0.285E+03 -.141E+03 0.369E+02 -.329E+03 0.175E+03 -.911E+01 0.434E+02 -.344E+02 0.423E-02 -.560E-03 0.442E-03
-.168E+03 -.277E+03 0.216E+02 0.182E+03 0.331E+03 -.289E+02 -.141E+02 -.534E+02 0.728E+01 -.103E-02 0.300E-02 -.258E-02
-.645E+02 -.230E+02 0.106E+03 0.845E+02 0.351E+02 -.143E+03 -.201E+02 -.121E+02 0.374E+02 0.659E-03 0.208E-02 0.253E-02
-.106E+03 0.247E+03 -.118E+03 0.133E+03 -.294E+03 0.134E+03 -.277E+02 0.473E+02 -.160E+02 0.669E-03 0.433E-02 -.171E-03
0.160E+03 -.633E+02 0.176E+03 -.198E+03 0.799E+02 -.212E+03 0.382E+02 -.166E+02 0.363E+02 0.198E-02 0.304E-02 -.102E-02
-.117E+03 0.828E+02 -.249E+03 0.160E+03 -.100E+03 0.282E+03 -.422E+02 0.176E+02 -.325E+02 -.267E-02 -.118E-02 0.294E-02
0.181E+03 -.203E+03 -.990E+02 -.214E+03 0.247E+03 0.898E+02 0.331E+02 -.440E+02 0.923E+01 0.905E-03 -.218E-02 -.190E-02
-.155E+03 -.256E+02 -.143E+03 0.186E+03 0.179E+02 0.171E+03 -.310E+02 0.782E+01 -.280E+02 -.410E-02 -.163E-02 0.301E-02
-.226E+02 0.217E+03 0.113E+02 -.414E+01 -.263E+03 -.213E+02 0.267E+02 0.461E+02 0.100E+02 -.325E-02 0.286E-03 -.112E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.347E+02 0.227E+02 -.294E-02 -.178E-02 0.151E-02
0.346E+03 0.132E+03 0.788E+01 -.396E+03 -.152E+03 0.197E+01 0.501E+02 0.202E+02 -.984E+01 0.284E-03 0.167E-03 0.141E-02
-.253E+03 -.986E+02 -.263E+03 0.285E+03 0.102E+03 0.304E+03 -.316E+02 -.381E+01 -.409E+02 0.163E-02 -.409E-02 -.106E-02
-.212E+03 -.568E+02 -.191E+03 0.233E+03 0.832E+02 0.215E+03 -.210E+02 -.264E+02 -.244E+02 0.304E-04 -.103E-02 0.718E-03
0.241E+03 0.232E+03 0.157E+03 -.275E+03 -.276E+03 -.170E+03 0.338E+02 0.444E+02 0.130E+02 0.625E-02 0.992E-04 0.164E-02
-.112E+03 -.674E+02 0.194E+03 0.156E+03 0.927E+02 -.214E+03 -.442E+02 -.253E+02 0.201E+02 0.416E-02 -.228E-02 -.720E-03
0.219E+03 0.158E+03 0.169E+02 -.270E+03 -.177E+03 -.776E+01 0.508E+02 0.186E+02 -.916E+01 -.132E-02 0.238E-03 -.121E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.203E+03 -.387E+02 -.381E+02 -.156E+02 0.281E-03 -.140E-02 -.540E-03
0.113E+03 -.962E+02 -.958E+02 -.122E+03 0.124E+03 0.129E+03 0.844E+01 -.274E+02 -.330E+02 0.481E-02 0.357E-02 0.739E-03
0.220E+03 0.545E+02 -.135E+03 -.246E+03 -.649E+02 0.180E+03 0.259E+02 0.104E+02 -.453E+02 -.531E-02 -.223E-02 -.177E-02
-.228E+03 0.104E+03 0.313E+03 0.263E+03 -.129E+03 -.350E+03 -.344E+02 0.257E+02 0.370E+02 -.634E-02 -.182E-02 0.255E-02
0.892E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.271E+02 -.411E+02 0.636E-03 -.126E-03 -.220E-02
-.121E+02 0.821E+02 0.273E+03 0.191E+02 -.816E+02 -.329E+03 -.704E+01 -.417E+00 0.559E+02 -.232E-03 0.691E-03 -.141E-02
-.105E+02 -.423E+02 0.221E+01 0.107E+02 0.478E+02 -.447E+01 -.223E+00 -.554E+01 0.226E+01 -.348E-03 0.939E-03 -.162E-03
-.417E+01 0.563E+02 -.476E+02 0.365E+01 -.616E+02 0.501E+02 0.527E+00 0.534E+01 -.244E+01 -.271E-03 -.361E-03 -.165E-03
-.422E+02 -.144E+02 0.541E+02 0.455E+02 0.159E+02 -.586E+02 -.339E+01 -.150E+01 0.453E+01 0.963E-03 0.256E-03 -.238E-03
-.243E+02 -.428E+02 0.189E+02 0.281E+02 0.471E+02 -.184E+02 -.381E+01 -.440E+01 -.443E+00 0.937E-03 0.421E-03 0.709E-04
0.608E+02 0.207E+02 -.198E+02 -.644E+02 -.218E+02 0.241E+02 0.362E+01 0.114E+01 -.433E+01 -.107E-03 0.120E-03 0.599E-03
0.565E+02 0.468E+02 -.282E+01 -.604E+02 -.511E+02 0.225E+01 0.392E+01 0.424E+01 0.559E+00 -.330E-03 -.795E-04 0.317E-03
-.348E+02 0.259E+02 0.194E+02 0.383E+02 -.301E+02 -.211E+02 -.361E+01 0.428E+01 0.178E+01 0.460E-03 -.144E-03 -.160E-03
-.636E+02 -.507E+01 -.110E+01 0.693E+02 0.527E+01 0.162E+01 -.580E+01 -.197E+00 -.516E+00 0.442E-03 0.638E-03 -.586E-03
0.290E+02 -.352E+02 -.111E+02 -.323E+02 0.394E+02 0.134E+02 0.336E+01 -.419E+01 -.223E+01 -.174E-03 0.697E-04 0.328E-03
0.440E+02 0.993E+00 0.174E+02 -.496E+02 -.179E+01 -.174E+02 0.574E+01 0.808E+00 0.169E-01 -.520E-03 0.337E-04 0.505E-03
0.400E+02 -.227E+02 0.232E+01 -.441E+02 0.260E+02 -.481E+01 0.415E+01 -.332E+01 0.253E+01 0.754E-03 -.141E-03 -.443E-03
-.239E+02 0.311E+02 -.247E+02 0.281E+02 -.343E+02 0.272E+02 -.427E+01 0.326E+01 -.249E+01 -.254E-03 0.341E-03 0.559E-04
-.275E+01 0.382E+02 -.612E+02 0.288E+01 -.427E+02 0.651E+02 -.135E+00 0.448E+01 -.396E+01 -.535E-03 0.218E-03 0.155E-03
-.434E+02 0.232E+02 -.556E+02 0.474E+02 -.234E+02 0.597E+02 -.408E+01 0.230E+00 -.411E+01 -.648E-03 0.709E-03 -.483E-04
0.326E+02 -.251E+02 0.331E+02 -.329E+02 0.297E+02 -.368E+02 0.281E+00 -.468E+01 0.369E+01 0.595E-03 -.214E-03 0.586E-03
0.407E+02 -.272E+02 0.345E+02 -.450E+02 0.278E+02 -.383E+02 0.438E+01 -.577E+00 0.388E+01 0.196E-03 -.691E-03 0.246E-03
-.561E+02 0.212E+01 0.155E+02 0.604E+02 -.347E+01 -.192E+02 -.433E+01 0.136E+01 0.366E+01 -.850E-03 0.408E-03 -.306E-03
-.709E+02 -.894E+01 -.118E+02 0.764E+02 0.913E+01 0.134E+02 -.557E+01 -.187E+00 -.164E+01 -.801E-03 0.287E-04 -.337E-03
0.454E+02 -.282E+02 -.234E+02 -.496E+02 0.298E+02 0.269E+02 0.431E+01 -.153E+01 -.353E+01 -.311E-03 0.172E-03 0.669E-04
0.750E+02 -.210E+01 0.934E+01 -.804E+02 0.172E+01 -.110E+02 0.555E+01 0.377E+00 0.164E+01 0.256E-03 -.105E-03 0.241E-03
-.521E+02 -.364E+02 0.300E+02 0.567E+02 0.400E+02 -.303E+02 -.467E+01 -.359E+01 0.261E+00 -.425E-03 -.207E-03 0.538E-03
0.482E+02 0.325E+02 -.611E+01 -.528E+02 -.361E+02 0.633E+01 0.466E+01 0.358E+01 -.230E+00 0.274E-03 0.343E-03 -.529E-03
0.656E+02 0.176E+02 0.127E+02 -.697E+02 -.197E+02 -.164E+02 0.416E+01 0.215E+01 0.372E+01 0.155E-03 0.324E-03 0.315E-03
0.653E+02 0.124E+02 -.850E+01 -.707E+02 -.126E+02 0.100E+02 0.553E+01 0.235E+00 -.154E+01 -.155E-03 0.333E-03 0.617E-03
-.621E+02 -.322E+02 -.493E+02 0.661E+02 0.338E+02 0.530E+02 -.403E+01 -.166E+01 -.379E+01 -.816E-03 -.552E-03 -.816E-04
-.708E+02 -.844E+01 -.316E+02 0.764E+02 0.821E+01 0.303E+02 -.572E+01 0.226E+00 0.132E+01 -.170E-03 -.685E-03 -.547E-03
0.114E+02 -.705E+01 0.422E+02 -.107E+02 0.736E+01 -.480E+02 -.764E+00 -.305E+00 0.586E+01 -.386E-03 0.149E-04 0.611E-03
0.484E+02 -.337E+02 0.470E+02 -.521E+02 0.365E+02 -.503E+02 0.384E+01 -.281E+01 0.328E+01 0.806E-03 -.367E-03 0.409E-03
-.164E+01 0.145E+02 -.594E+02 0.117E+01 -.142E+02 0.650E+02 0.469E+00 -.233E+00 -.567E+01 0.176E-03 -.286E-05 -.305E-03
-.373E+02 0.287E+02 -.382E+02 0.412E+02 -.313E+02 0.414E+02 -.397E+01 0.265E+01 -.316E+01 -.707E-03 0.773E-04 0.763E-06
-.403E+02 -.250E+02 -.963E+01 0.449E+02 0.286E+02 0.973E+01 -.471E+01 -.356E+01 -.814E-01 0.220E-03 -.718E-03 -.108E-03
0.555E+02 0.319E+02 0.182E+02 -.602E+02 -.352E+02 -.184E+02 0.484E+01 0.334E+01 0.947E-01 0.714E-03 -.200E-03 0.273E-03
0.413E+02 0.310E+02 0.386E+02 -.445E+02 -.353E+02 -.410E+02 0.323E+01 0.441E+01 0.242E+01 -.755E-04 0.764E-03 0.856E-04
0.474E+02 0.296E+02 0.113E+02 -.532E+02 -.296E+02 -.121E+02 0.585E+01 0.381E-01 0.821E+00 -.973E-04 0.421E-03 0.135E-03
-.454E+02 -.330E+02 -.474E+02 0.482E+02 0.372E+02 0.502E+02 -.282E+01 -.424E+01 -.278E+01 -.353E-03 0.151E-03 -.193E-03
-.677E+02 -.697E+01 -.521E+02 0.733E+02 0.633E+01 0.536E+02 -.572E+01 0.655E+00 -.153E+01 -.290E-03 0.151E-03 -.554E-04
0.645E+01 -.259E+02 -.574E+02 -.815E+01 0.276E+02 0.626E+02 0.173E+01 -.165E+01 -.517E+01 -.124E-03 -.771E-03 -.412E-03
0.731E+02 0.117E+02 0.755E-01 -.787E+02 -.124E+02 0.103E+01 0.569E+01 0.795E+00 -.111E+01 -.390E-03 -.130E-03 -.576E-03
-.338E+02 -.271E+02 0.652E+02 0.353E+02 0.295E+02 -.703E+02 -.154E+01 -.247E+01 0.512E+01 -.250E-03 -.318E-03 0.480E-03
-.413E+02 -.184E+02 0.138E+02 0.469E+02 0.195E+02 -.148E+02 -.572E+01 -.109E+01 0.956E+00 0.413E-03 -.181E-03 -.559E-04
-.410E+02 0.215E+02 0.632E+02 0.433E+02 -.229E+02 -.684E+02 -.235E+01 0.135E+01 0.523E+01 -.963E-03 0.633E-04 0.179E-03
0.244E+02 -.179E+02 -.569E+02 -.268E+02 0.193E+02 0.621E+02 0.242E+01 -.138E+01 -.520E+01 -.402E-03 -.546E-03 -.282E-03
0.228E+02 0.497E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.475E-01 0.503E+01 0.300E+01 0.695E-03 0.124E-03 0.688E-04
0.381E+02 0.215E+02 0.612E+02 -.416E+02 -.222E+02 -.658E+02 0.353E+01 0.616E+00 0.461E+01 0.656E-03 0.207E-03 0.843E-04
-.878E-01 -.461E+02 -.371E+02 -.223E-01 0.512E+02 0.400E+02 0.112E+00 -.506E+01 -.295E+01 0.798E-03 0.720E-03 -.218E-04
-.278E+02 -.339E+02 -.467E+02 0.311E+02 0.344E+02 0.514E+02 -.334E+01 -.487E+00 -.475E+01 0.386E-03 0.559E-03 -.372E-03
0.380E+02 -.158E+02 -.445E+02 -.401E+02 0.171E+02 0.498E+02 0.210E+01 -.136E+01 -.531E+01 0.878E-03 0.115E-03 -.408E-04
0.440E+02 -.290E+02 -.179E+02 -.487E+02 0.320E+02 0.183E+02 0.482E+01 -.306E+01 -.422E+00 0.288E-03 -.381E-03 -.406E-03
-.145E+02 0.259E+02 0.248E+02 0.167E+02 -.274E+02 -.298E+02 -.222E+01 0.151E+01 0.504E+01 0.113E-03 0.395E-03 -.505E-04
-.398E+02 0.355E+02 0.209E+02 0.447E+02 -.384E+02 -.213E+02 -.492E+01 0.290E+01 0.461E+00 0.575E-03 0.244E-03 0.324E-03
0.563E+02 0.232E+01 0.314E+02 -.618E+02 -.412E+01 -.356E+02 0.556E+01 0.182E+01 0.427E+01 -.966E-03 -.282E-03 -.448E-03
0.954E+01 -.183E+02 0.178E+02 -.124E+02 0.201E+02 -.226E+02 0.290E+01 -.183E+01 0.482E+01 0.229E-03 -.278E-03 -.362E-03
-----------------------------------------------------------------------------------------------
0.823E+01 0.495E+01 0.603E+02 -.124E-12 -.126E-11 0.245E-12 -.823E+01 -.501E+01 -.603E+02 -.520E-02 -.114E-02 0.941E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66409 5.99144 11.86754 0.036690 0.038703 0.013680
0.29812 6.68868 12.46527 -0.011684 0.010352 -0.005189
0.38643 7.96411 11.88710 -0.025552 -0.029473 0.011366
12.83878 8.08017 10.85674 0.020113 -0.005748 0.028253
1.31373 8.90555 12.32499 -0.017666 0.004332 -0.008382
2.12957 8.48994 13.37250 -0.014019 -0.023449 -0.000631
2.05515 7.20501 0.46085 -0.004966 0.027776 -0.004153
1.14340 6.25487 0.01295 -0.017988 -0.013073 0.001931
2.91206 7.17235 1.67676 -0.026957 -0.002667 -0.029506
3.02988 9.31827 0.74369 -0.029890 -0.028413 -0.025641
3.67827 9.06671 3.11060 -0.019058 -0.022010 -0.033734
4.61536 10.09010 3.25107 -0.016041 0.007199 0.038250
4.70042 10.80288 4.45009 -0.029723 -0.041744 -0.026340
3.84219 10.46756 5.49718 0.006271 0.025548 0.026126
2.90986 9.42873 5.36475 0.012194 -0.002479 -0.041305
2.82762 8.72767 4.17397 0.028085 0.044862 0.028825
4.48935 12.27022 7.01670 -0.024217 0.011747 0.012869
5.88064 12.37183 7.04730 0.007864 0.020941 0.018087
6.46742 0.03155 7.62023 -0.117957 -0.023419 -0.004216
5.65185 1.03827 8.14611 0.034665 -0.006300 0.015824
4.25599 0.94393 8.07112 -0.002634 -0.030576 -0.006274
3.67654 13.29198 7.50198 0.122704 0.022637 0.012294
7.21745 2.06148 9.84168 -0.080442 0.083888 -0.045435
7.33517 3.43202 10.41400 -0.007779 -0.006828 -0.012190
6.37053 4.24446 9.80616 0.005523 0.035996 0.008543
5.68040 3.44901 8.76470 0.134649 -0.048262 0.127742
6.16360 5.57555 10.16035 0.056951 -0.025260 0.036302
7.04251 6.05709 11.12566 0.025592 0.016343 0.010913
8.02713 5.25242 11.70873 0.008224 -0.032478 -0.000713
8.19921 3.90714 11.39721 -0.045771 0.033686 -0.029866
8.88591 6.10494 12.56360 -0.175146 0.058350 -0.124643
7.23496 7.45149 11.61078 0.128141 -0.100296 0.045366
9.30848 8.56309 12.55552 0.002538 0.029361 -0.028135
10.31757 8.50447 0.05554 -0.004602 -0.024121 0.007756
11.31228 9.47519 0.08523 -0.035905 0.021655 -0.048054
11.28103 10.53132 12.64630 0.000105 -0.032642 0.031819
10.23994 10.63513 11.72125 0.012730 0.029151 -0.017655
9.25479 9.65187 11.66791 0.042339 -0.012789 0.037098
12.64449 11.97323 0.42536 -0.033701 -0.014740 -0.015028
0.45005 12.10499 0.79862 -0.034016 0.003226 0.035810
0.77143 12.50305 2.10473 -0.097109 -0.010154 -0.042351
13.27335 12.80111 2.99510 0.008937 -0.002222 0.011063
11.93517 12.77609 2.56753 0.028238 -0.016393 -0.047390
11.61331 12.34768 1.29362 0.103554 0.014772 0.049653
12.62009 12.31782 5.29025 0.059603 0.093124 0.011150
12.67421 13.03319 6.57131 0.002320 0.001959 -0.011134
0.19323 0.48185 6.50558 0.006370 0.015055 0.026101
0.67897 0.53629 5.07964 -0.150216 -0.130430 0.073265
0.61531 1.17334 7.63996 -0.054527 -0.057459 0.002000
13.38143 0.96598 8.78905 -0.008978 -0.015023 0.008162
12.21442 0.20288 8.76528 -0.011406 -0.024616 -0.025730
11.84632 12.89044 7.67535 0.060654 0.049475 0.004264
11.51441 0.30663 10.06071 0.251122 0.109879 -0.063532
0.04739 1.49262 10.20354 -0.042526 -0.042083 0.015551
11.98313 1.47437 12.21862 0.019552 -0.000615 -0.005776
10.62950 1.48695 12.61536 0.026343 0.015432 0.036275
10.26210 1.93118 0.41599 0.095994 -0.002776 -0.034988
11.23975 2.39504 1.30183 -0.031530 0.001906 0.006318
12.58821 2.36345 0.92805 -0.020893 -0.014966 -0.020248
12.96384 1.89394 13.14102 -0.101052 0.003854 0.036422
9.83710 3.38510 3.06269 -0.020208 0.017525 0.023030
8.88443 4.02947 2.26228 0.015294 0.000611 -0.023637
7.81312 4.70998 2.85233 0.027390 -0.017556 0.042512
7.68279 4.75203 4.24047 0.011993 -0.015309 -0.028344
8.63137 4.09155 5.03781 -0.008039 0.010237 0.022678
9.69627 3.40736 4.46024 -0.015207 0.016054 -0.045840
5.43645 5.37713 5.40564 0.134221 0.124150 0.027334
5.16134 6.51975 6.35444 0.025592 -0.009090 -0.026361
6.27509 7.37182 6.34436 -0.010380 0.038865 0.021905
7.22436 6.88487 5.31454 -0.219105 -0.111897 0.076118
6.42325 8.45264 7.21340 -0.079122 -0.035917 0.008619
5.34911 8.65905 8.07185 -0.040102 0.012562 0.025263
4.19082 7.87552 8.03300 -0.000622 -0.030335 -0.041969
4.06396 6.77104 7.18419 0.078607 0.035857 -0.017549
3.18113 8.49905 8.94294 0.302027 0.095229 -0.064051
5.15176 9.76011 9.04823 -0.176157 -0.135129 -0.052343
3.07660 10.79023 10.01665 0.042058 0.000586 -0.007301
1.70943 10.94387 9.74596 -0.008906 0.011680 -0.000152
1.03484 12.11308 10.09722 0.110144 -0.027103 0.017580
1.74342 13.19265 10.63772 -0.049555 -0.008438 -0.017522
3.07653 12.99690 11.02396 0.001443 -0.005571 -0.000100
3.73936 11.79961 10.74111 -0.113165 0.018415 -0.031484
1.49969 3.64639 10.05759 -0.091589 0.004863 -0.105079
0.09301 3.06821 10.20738 0.006984 0.001961 0.003595
12.63010 3.59392 9.21927 0.086207 0.021379 -0.021515
13.03196 4.30834 8.14037 0.009116 -0.002914 0.046272
0.90855 4.53198 7.86506 -0.033894 0.017379 -0.013863
1.86862 4.18911 8.75659 -0.046582 -0.010791 0.005201
11.13317 5.87128 7.92979 0.069256 -0.009538 -0.064929
10.92530 6.99730 7.01336 0.025521 -0.022543 0.000204
11.57376 6.71168 5.80173 -0.003207 0.013093 -0.006868
12.36625 5.46733 5.98900 -0.092979 0.079491 0.092521
11.44880 7.53804 4.68691 -0.012681 0.014436 0.010929
10.68700 8.68375 4.90199 -0.024195 0.018567 -0.002233
10.16160 9.01633 6.15335 0.000726 -0.009992 0.008511
10.23957 8.17970 7.25513 0.005392 -0.014433 -0.023987
9.38145 10.26454 6.02932 0.029776 -0.046425 -0.054265
10.15137 9.66739 3.92298 -0.006434 0.007335 0.022919
8.65924 11.69559 4.14539 0.001612 0.014422 0.005683
7.86116 11.58383 3.00129 -0.004916 -0.018977 -0.001639
7.06238 12.65302 2.59027 0.014374 0.018589 0.038640
7.06519 0.36985 3.33881 -0.008281 -0.014076 -0.020932
7.90878 0.49483 4.44986 -0.016465 0.027308 0.000663
8.70675 12.90702 4.84955 -0.025597 -0.016166 -0.033153
5.60956 1.73019 1.94392 0.033381 -0.029609 -0.016786
4.41718 2.45627 2.04859 0.005109 -0.004043 0.008103
3.77143 2.86832 0.88349 0.078878 -0.046980 -0.003095
4.30146 2.54916 13.09834 -0.017644 0.008690 0.016095
5.48926 1.81891 13.01810 0.011985 -0.010324 0.001513
6.16542 1.41470 0.69998 -0.076679 0.042907 0.009323
12.12232 6.88485 10.95154 0.054591 0.011893 0.035451
3.41445 8.49052 1.83504 -0.022025 -0.004522 -0.010511
6.21699 2.14904 8.83316 -0.036939 -0.028156 -0.003934
8.44433 7.44280 12.36154 0.019208 0.037154 0.011403
13.45553 13.01533 4.39476 -0.020472 -0.011104 -0.027879
12.34383 1.05304 10.90321 -0.018454 -0.008896 0.025032
6.75353 5.63097 4.89654 0.016281 -0.051000 0.000687
3.78691 9.66689 9.48095 -0.031358 0.034563 0.006271
12.10770 5.03691 7.33617 0.052861 0.007369 0.019746
9.35748 10.57761 4.66597 0.003754 0.007639 -0.015347
3.80355 11.09612 6.71828 0.057464 0.015405 -0.023809
12.23694 4.87076 12.11307 0.008099 -0.006710 0.016906
12.59378 8.98656 10.07322 0.016494 -0.001315 0.000782
3.11451 6.24065 2.44008 -0.004821 0.002713 0.005481
3.33938 10.49096 0.60497 -0.011637 -0.000612 -0.007984
12.31572 11.47458 12.64021 -0.042261 -0.037356 -0.003014
7.80293 1.04857 10.18116 -0.000880 -0.030842 -0.005588
4.82260 3.82432 7.97822 -0.025249 0.015863 -0.009267
9.80628 5.74468 13.27804 0.029963 -0.020866 0.015067
6.51912 8.41807 11.40215 0.005615 0.063689 0.003689
10.98913 2.77059 2.61588 -0.066166 0.047703 -0.019931
12.00807 11.28620 5.04963 -0.006530 -0.007797 -0.021598
1.50850 1.27096 4.57832 0.036462 0.025943 -0.023083
10.40576 13.31549 10.31030 -0.047913 -0.010055 0.007879
2.26326 3.71941 11.02545 -0.005021 -0.021509 0.046031
1.23846 1.01217 10.84025 -0.046435 -0.021634 -0.015879
4.73586 4.43073 5.11861 -0.013661 -0.054897 -0.037890
8.21992 7.44125 4.87514 0.038048 0.036222 0.007546
2.04261 8.10097 9.15239 -0.048803 -0.028714 0.005589
5.96648 10.59606 9.38811 -0.009265 0.055848 0.044481
6.23237 1.44044 3.14728 0.002916 -0.002600 0.012385
10.57700 5.66543 9.00660 0.012019 -0.025657 0.024002
13.12034 4.90679 5.21457 0.016830 -0.014658 -0.031742
8.82356 10.88156 6.93304 -0.009510 -0.000505 0.023617
10.29331 9.68603 2.71548 -0.001044 0.009281 -0.006427
1.35650 9.91416 11.91771 -0.002559 -0.025509 0.007548
1.04735 5.26719 0.46663 0.006184 0.023618 -0.004747
5.25450 10.36186 2.41188 -0.039251 -0.028298 0.027431
5.41102 11.62406 4.54446 -0.038367 -0.044376 0.010869
2.22847 9.21051 6.18935 0.039698 0.027306 -0.023778
2.08416 7.93702 4.05891 0.040902 0.043627 -0.010087
6.52868 11.56670 6.70118 -0.072614 0.035209 0.013193
7.55461 0.08809 7.70616 -0.122629 -0.000597 0.001242
3.62744 1.72566 8.49639 0.072369 -0.029936 -0.012827
2.59566 13.14945 7.49496 0.117169 0.013069 0.000099
5.39732 6.19268 9.68969 0.055837 -0.019564 0.034537
8.98167 3.30021 11.85718 -0.051603 0.023150 -0.031619
10.34039 7.69388 0.77756 -0.003433 0.030456 -0.026848
12.09185 9.43113 0.84734 -0.062910 -0.013920 -0.045533
10.19495 11.48546 11.04178 0.010642 -0.030293 0.019945
8.44749 9.74079 10.93881 0.063940 0.009992 0.032357
1.25185 11.84683 0.10320 -0.083032 0.008519 0.026835
1.81736 12.53621 2.42232 -0.112337 0.001927 -0.013851
11.13300 13.06733 3.24912 0.092225 -0.014227 -0.025359
10.57003 12.27786 0.97777 0.122494 0.000584 0.014387
1.48212 1.83512 7.60865 -0.056028 -0.043369 0.011163
10.97992 12.22336 7.70718 0.069638 0.048324 -0.012640
9.85848 1.11539 11.93929 0.081630 0.017380 0.024223
9.21100 1.89186 0.71160 0.108090 0.006803 -0.017053
13.35152 2.68193 1.64304 -0.079392 -0.014491 -0.019854
0.48700 1.85701 12.88619 -0.109989 -0.006826 0.010660
9.01620 4.06764 1.18316 -0.010886 0.001148 0.033274
7.09227 5.24515 2.22905 0.054903 -0.040982 0.014467
8.54104 4.13958 6.12657 0.003246 -0.003948 -0.032236
10.44902 2.90260 5.07154 -0.061032 0.042667 -0.019223
7.30133 9.10232 7.22069 -0.082033 -0.036143 0.018163
3.16508 6.15432 7.16724 0.078675 0.035692 -0.016670
1.13047 10.14328 9.28824 0.061931 0.027931 0.024217
13.50040 12.13552 9.93730 0.107182 -0.001281 0.014788
3.60911 0.32787 11.53987 -0.052949 -0.019020 -0.029241
4.78261 11.68165 11.03256 -0.104464 0.008427 -0.029603
13.29574 3.36681 11.21643 0.025766 0.003592 -0.004800
11.57005 3.42721 9.42154 0.101010 0.009642 -0.003517
1.18447 5.01042 6.92324 -0.036058 -0.019025 0.030763
2.92518 4.40439 8.57968 -0.113422 -0.021399 -0.007842
11.88682 7.28856 3.71903 -0.022079 0.015276 0.016891
9.78596 8.42536 8.21648 0.013839 -0.016845 -0.015270
7.84072 10.64476 2.44746 -0.004505 0.015266 0.010603
6.40378 12.53893 1.72868 0.039237 -0.010353 0.037584
7.89400 1.43138 5.00461 0.002478 -0.008579 -0.011162
9.34081 13.00117 5.73049 -0.031798 0.009086 -0.034253
4.02510 2.70362 3.03756 0.037145 -0.017920 -0.025091
2.84760 3.44830 0.96007 0.076864 -0.037969 0.001775
5.91103 1.54139 12.05014 -0.038926 0.024038 0.029526
7.10539 0.86473 0.62331 -0.080020 0.048254 0.000399
11.33426 6.63306 10.34281 0.069282 0.018420 0.049986
3.77978 2.87643 12.19901 0.038296 -0.033149 0.026969
-----------------------------------------------------------------------------------
total drift: -0.008913 -0.059001 0.048850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5794783240 eV
energy without entropy= -1428.6286885771 energy(sigma->0) = -1428.59588174
d Force = 0.1504145E+00[ 0.165E-03, 0.301E+00] d Energy = 0.1485735E+00 0.184E-02
d Force = 0.7454175E+02[ 0.737E+02, 0.754E+02] d Ewald = 0.7453857E+02 0.318E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1071702E-01 (-0.4826302E+00)
number of electron 692.0000001 magnetization
augmentation part 29.4930525 magnetization
free energy = -0.142859020108E+04 energy without entropy= -0.142863848440E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.8368753E-02 (-0.1287006E-01)
number of electron 692.0000001 magnetization
augmentation part 29.4823769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8057
0.8057
free energy = -0.142859856983E+04 energy without entropy= -0.142864765235E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1921601E-02 (-0.5643087E-03)
number of electron 692.0000001 magnetization
augmentation part 29.4930985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
0.8855 1.6181
free energy = -0.142859664823E+04 energy without entropy= -0.142864533043E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.2876929E-03 (-0.4937955E-03)
number of electron 692.0000001 magnetization
augmentation part 29.4937745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
2.1507 0.8726 0.8726
free energy = -0.142859636054E+04 energy without entropy= -0.142864505443E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.3866536E-04 (-0.5310381E-04)
number of electron 692.0000001 magnetization
augmentation part 29.4918243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.3586 0.9630 0.9630 0.7625
free energy = -0.142859632187E+04 energy without entropy= -0.142864480427E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.5717156E-05 (-0.1653964E-04)
number of electron 692.0000001 magnetization
augmentation part 29.4912920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
2.3717 1.0061 1.0061 0.7757 0.9583
free energy = -0.142859631616E+04 energy without entropy= -0.142864492480E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.4861067E-05 (-0.3246651E-05)
number of electron 692.0000001 magnetization
augmentation part 29.4912920 magnetization
free energy = -0.142859631130E+04 energy without entropy= -0.142864483365E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1590 2 -55.2462 3 -55.2656 4 -57.1818 5 -55.1063
6 -55.3107 7 -55.3260 8 -55.2104 9 -57.2466 10 -57.2679
11 -55.3626 12 -54.4447 13 -54.3235 14 -55.8731 15 -54.3799
16 -54.4961 17 -55.6903 18 -54.2717 19 -54.3710 20 -55.4193
21 -54.4229 22 -54.2632 23 -57.4322 24 -55.5472 25 -55.5434
26 -57.4688 27 -55.4484 28 -55.5548 29 -55.5182 30 -55.3694
31 -57.4041 32 -57.4573 33 -55.3368 34 -54.1342 35 -54.0837
36 -55.4444 37 -53.8938 38 -54.1591 39 -55.5963 40 -54.1718
41 -54.3352 42 -55.2837 43 -54.2921 44 -54.1508 45 -57.3156
46 -55.3462 47 -55.4297 48 -57.3121 49 -55.2974 50 -55.4984
51 -55.2682 52 -55.2172 53 -56.9484 54 -57.5108 55 -55.3954
56 -54.2259 57 -54.3139 58 -55.7210 59 -54.2059 60 -54.2995
61 -55.9934 62 -54.3906 63 -54.5717 64 -55.4202 65 -54.6771
66 -54.5185 67 -57.2277 68 -55.4115 69 -55.4116 70 -57.2906
71 -55.2545 72 -55.3573 73 -55.4011 74 -55.3338 75 -57.3327
76 -57.1918 77 -55.3457 78 -54.2005 79 -54.2525 80 -55.7783
81 -54.1704 82 -54.2210 83 -56.4629 84 -55.0426 85 -55.0383
86 -56.0591 87 -55.1952 88 -54.6379 89 -57.8785 90 -55.6105
91 -55.6176 92 -57.7204 93 -55.4258 94 -55.4526 95 -55.4350
96 -55.4141 97 -57.3583 98 -57.3016 99 -55.4642 100 -54.5585
101 -54.4459 102 -55.8773 103 -54.3278 104 -54.5368 105 -55.4809
106 -53.8124 107 -53.8729 108 -53.6772 109 -54.0011 110 -54.0670
111 -70.2864 112 -70.6171 113 -70.9213 114 -70.8864 115 -70.7101
116 -70.5792 117 -70.6139 118 -70.7247 119 -71.1963 120 -70.8081
121 -77.2523 122 -75.8467 123 -75.8207 124 -75.9438 125 -76.0003
126 -76.8573 127 -76.0960 128 -76.1741 129 -76.1314 130 -76.1478
131 -77.3008 132 -76.0837 133 -75.9329 134 -75.5159 135 -75.7655
136 -77.1950 137 -75.8410 138 -76.0089 139 -76.0003 140 -75.8840
141 -77.1316 142 -76.6946 143 -76.4304 144 -76.0666 145 -75.9854
146 -37.9547 147 -38.0976 148 -37.6253 149 -37.6404 150 -37.7620
151 -37.7713 152 -37.4902 153 -37.5251 154 -37.7464 155 -37.6630
156 -38.4161 157 -38.2280 158 -37.2787 159 -37.4191 160 -36.9567
161 -37.2925 162 -37.3573 163 -37.4498 164 -37.5936 165 -37.4622
166 -38.3004 167 -38.1295 168 -37.2586 169 -37.7439 170 -37.4319
171 -37.4624 172 -37.6152 173 -37.7268 174 -38.0268 175 -37.8697
176 -38.1768 177 -38.2681 178 -37.2840 179 -37.7048 180 -37.3905
181 -37.2287 182 -37.8833 183 -38.1373 184 -38.1729 185 -37.7827
186 -38.3298 187 -38.3641 188 -37.7076 189 -37.7578 190 -37.5994
191 -37.8211 192 -36.8939 193 -37.0627 194 -37.3504 195 -37.5964
196 -39.8686 197 -36.8317
E-fermi : -0.4118 XC(G=0): -7.3487 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9744 2.00000
2 -22.6457 2.00000
3 -22.6432 2.00000
4 -22.6065 2.00000
5 -22.6015 2.00000
6 -22.5529 2.00000
7 -22.5364 2.00000
8 -22.5242 2.00000
9 -22.4406 2.00000
10 -22.4286 2.00000
11 -22.3921 2.00000
12 -22.3707 2.00000
13 -22.3314 2.00000
14 -22.2566 2.00000
15 -22.2274 2.00000
16 -22.0741 2.00000
17 -22.0550 2.00000
18 -21.9696 2.00000
19 -21.8970 2.00000
20 -21.8898 2.00000
21 -21.8472 2.00000
22 -21.8211 2.00000
23 -21.7783 2.00000
24 -21.7434 2.00000
25 -21.4955 2.00000
26 -20.2661 2.00000
27 -19.9439 2.00000
28 -19.8781 2.00000
29 -19.8678 2.00000
30 -19.7694 2.00000
31 -19.7275 2.00000
32 -19.7176 2.00000
33 -19.6871 2.00000
34 -19.6490 2.00000
35 -19.3858 2.00000
36 -18.1636 2.00000
37 -18.1085 2.00000
38 -17.9840 2.00000
39 -17.9410 2.00000
40 -17.7421 2.00000
41 -17.2814 2.00000
42 -17.1383 2.00000
43 -17.1230 2.00000
44 -16.9774 2.00000
45 -16.9124 2.00000
46 -16.8545 2.00000
47 -16.7836 2.00000
48 -16.7012 2.00000
49 -16.6018 2.00000
50 -16.4171 2.00000
51 -16.0227 2.00000
52 -15.9619 2.00000
53 -15.8715 2.00000
54 -15.7634 2.00000
55 -15.6201 2.00000
56 -15.3622 2.00000
57 -15.2701 2.00000
58 -15.2528 2.00000
59 -15.0683 2.00000
60 -15.0006 2.00000
61 -14.9836 2.00000
62 -14.7886 2.00000
63 -14.7539 2.00000
64 -14.7266 2.00000
65 -14.4335 2.00000
66 -14.3375 2.00000
67 -14.2913 2.00000
68 -14.2252 2.00000
69 -14.2016 2.00000
70 -14.1807 2.00000
71 -14.0914 2.00000
72 -14.0426 2.00000
73 -13.9998 2.00000
74 -13.9834 2.00000
75 -13.9353 2.00000
76 -13.8727 2.00000
77 -13.7203 2.00000
78 -13.6549 2.00000
79 -13.5008 2.00000
80 -13.3970 2.00000
81 -13.0438 2.00000
82 -12.9222 2.00000
83 -12.8803 2.00000
84 -12.7779 2.00000
85 -12.6679 2.00000
86 -12.5583 2.00000
87 -12.5428 2.00000
88 -12.5077 2.00000
89 -12.4537 2.00000
90 -12.2945 2.00000
91 -12.1698 2.00000
92 -11.9971 2.00000
93 -11.9574 2.00000
94 -11.7399 2.00000
95 -11.6964 2.00000
96 -11.6238 2.00000
97 -11.4604 2.00000
98 -11.4512 2.00000
99 -11.3229 2.00000
100 -11.2081 2.00000
101 -11.1720 2.00000
102 -11.0752 2.00000
103 -11.0422 2.00000
104 -10.9964 2.00000
105 -10.9743 2.00000
106 -10.8978 2.00000
107 -10.8410 2.00000
108 -10.6902 2.00000
109 -10.6537 2.00000
110 -10.5743 2.00000
111 -10.5462 2.00000
112 -10.5383 2.00000
113 -10.4251 2.00000
114 -10.3846 2.00000
115 -10.3395 2.00000
116 -10.2734 2.00000
117 -10.2696 2.00000
118 -10.2023 2.00000
119 -10.1912 2.00000
120 -10.0990 2.00000
121 -10.0582 2.00000
122 -10.0072 2.00000
123 -9.9231 2.00000
124 -9.8048 2.00000
125 -9.7179 2.00000
126 -9.5753 2.00000
127 -9.4761 2.00000
128 -9.4229 2.00000
129 -9.3340 2.00000
130 -9.2241 2.00000
131 -9.1810 2.00000
132 -9.1186 2.00000
133 -9.1004 2.00000
134 -9.0475 2.00000
135 -8.9517 2.00000
136 -8.8621 2.00000
137 -8.8171 2.00000
138 -8.8040 2.00000
139 -8.7901 2.00000
140 -8.7107 2.00000
141 -8.6987 2.00000
142 -8.4738 2.00000
143 -8.4148 2.00000
144 -8.3468 2.00000
145 -8.2876 2.00000
146 -8.1395 2.00000
147 -8.1037 2.00000
148 -8.0783 2.00000
149 -8.0042 2.00000
150 -7.9026 2.00000
151 -7.8561 2.00000
152 -7.8403 2.00000
153 -7.7900 2.00000
154 -7.7796 2.00000
155 -7.7122 2.00000
156 -7.6662 2.00000
157 -7.6234 2.00000
158 -7.5716 2.00000
159 -7.5258 2.00000
160 -7.4216 2.00000
161 -7.3868 2.00000
162 -7.3411 2.00000
163 -7.2956 2.00000
164 -7.2125 2.00000
165 -7.1972 2.00000
166 -7.1602 2.00000
167 -7.1403 2.00000
168 -7.1234 2.00000
169 -7.1163 2.00000
170 -7.0964 2.00000
171 -7.0556 2.00000
172 -7.0312 2.00000
173 -7.0281 2.00000
174 -7.0043 2.00000
175 -6.9619 2.00000
176 -6.9344 2.00000
177 -6.9120 2.00000
178 -6.8866 2.00000
179 -6.8527 2.00000
180 -6.8163 2.00000
181 -6.8083 2.00000
182 -6.7925 2.00000
183 -6.7488 2.00000
184 -6.7328 2.00000
185 -6.6866 2.00000
186 -6.6849 2.00000
187 -6.6631 2.00000
188 -6.6324 2.00000
189 -6.5871 2.00000
190 -6.5631 2.00000
191 -6.5182 2.00000
192 -6.4793 2.00000
193 -6.4541 2.00000
194 -6.4408 2.00000
195 -6.3943 2.00000
196 -6.3824 2.00000
197 -6.3759 2.00000
198 -6.3530 2.00000
199 -6.3312 2.00000
200 -6.2886 2.00000
201 -6.2719 2.00000
202 -6.2305 2.00000
203 -6.1988 2.00000
204 -6.1795 2.00000
205 -6.1432 2.00000
206 -6.1234 2.00000
207 -6.1049 2.00000
208 -6.0964 2.00000
209 -6.0510 2.00000
210 -6.0201 2.00000
211 -6.0018 2.00000
212 -5.9878 2.00000
213 -5.9532 2.00000
214 -5.9441 2.00000
215 -5.9178 2.00000
216 -5.9071 2.00000
217 -5.8870 2.00000
218 -5.8652 2.00000
219 -5.8507 2.00000
220 -5.8208 2.00000
221 -5.7928 2.00000
222 -5.7661 2.00000
223 -5.7565 2.00000
224 -5.7144 2.00000
225 -5.6935 2.00000
226 -5.6759 2.00000
227 -5.6350 2.00000
228 -5.6187 2.00000
229 -5.5727 2.00000
230 -5.5439 2.00000
231 -5.5265 2.00000
232 -5.5206 2.00000
233 -5.5093 2.00000
234 -5.4588 2.00000
235 -5.4458 2.00000
236 -5.3995 2.00000
237 -5.3707 2.00000
238 -5.3497 2.00000
239 -5.3160 2.00000
240 -5.3048 2.00000
241 -5.2775 2.00000
242 -5.2482 2.00000
243 -5.2359 2.00000
244 -5.2066 2.00000
245 -5.1900 2.00000
246 -5.1773 2.00000
247 -5.1151 2.00000
248 -5.0995 2.00000
249 -5.0912 2.00000
250 -5.0719 2.00000
251 -5.0559 2.00000
252 -5.0088 2.00000
253 -4.9771 2.00000
254 -4.9625 2.00000
255 -4.9347 2.00000
256 -4.9179 2.00000
257 -4.8496 2.00000
258 -4.8423 2.00000
259 -4.8169 2.00000
260 -4.7833 2.00000
261 -4.7622 2.00000
262 -4.7382 2.00000
263 -4.6943 2.00000
264 -4.6384 2.00000
265 -4.6318 2.00000
266 -4.5626 2.00000
267 -4.4908 2.00000
268 -4.3984 2.00000
269 -4.3463 2.00000
270 -4.3211 2.00000
271 -4.2972 2.00000
272 -4.1486 2.00000
273 -4.1466 2.00000
274 -4.1163 2.00000
275 -4.0839 2.00000
276 -3.9970 2.00000
277 -3.9955 2.00000
278 -3.8690 2.00000
279 -3.8097 2.00000
280 -3.7131 2.00000
281 -3.6125 2.00000
282 -3.5588 2.00000
283 -3.4576 2.00000
284 -3.4438 2.00000
285 -3.4327 2.00000
286 -3.4147 2.00000
287 -3.2759 2.00000
288 -3.1330 2.00000
289 -3.0601 2.00000
290 -2.9876 2.00000
291 -2.9299 2.00000
292 -2.8986 2.00000
293 -2.8716 2.00000
294 -2.8661 2.00000
295 -2.8482 2.00000
296 -2.8103 2.00000
297 -2.7845 2.00000
298 -2.7584 2.00000
299 -2.7432 2.00000
300 -2.6835 2.00000
301 -2.6339 2.00000
302 -2.6287 2.00000
303 -2.6044 2.00000
304 -2.5608 2.00000
305 -2.5155 2.00000
306 -2.4897 2.00000
307 -2.4736 2.00000
308 -2.3867 2.00000
309 -2.3730 2.00000
310 -2.3715 2.00000
311 -2.3581 2.00000
312 -2.3232 2.00000
313 -2.2936 2.00000
314 -2.2862 2.00000
315 -2.2363 2.00000
316 -2.2216 2.00000
317 -2.1829 2.00000
318 -2.0761 2.00000
319 -1.9896 2.00000
320 -1.9335 2.00000
321 -1.9017 2.00000
322 -1.8609 2.00000
323 -1.8479 2.00000
324 -1.8139 2.00000
325 -1.8025 2.00000
326 -1.7900 2.00000
327 -1.7712 2.00000
328 -1.7443 2.00000
329 -1.6926 2.00000
330 -1.6438 2.00000
331 -1.6396 2.00000
332 -1.5691 2.00000
333 -1.5551 2.00000
334 -1.5095 2.00000
335 -1.5043 2.00000
336 -1.4765 2.00000
337 -1.4602 2.00000
338 -1.4156 2.00000
339 -1.4012 2.00000
340 -1.3196 2.00000
341 -1.2175 2.00000
342 -0.9138 2.00221
343 -0.7397 2.04250
344 -0.6604 2.07082
345 -0.5693 1.97355
346 -0.5493 1.91092
347 0.4894 -0.00000
348 0.5883 -0.00000
349 0.7853 -0.00000
350 0.8431 -0.00000
351 1.0228 -0.00000
352 1.1535 -0.00000
353 1.5976 -0.00000
354 1.6113 -0.00000
355 1.7599 -0.00000
356 1.7873 -0.00000
357 1.8437 -0.00000
358 1.9055 -0.00000
359 1.9245 -0.00000
360 2.1070 -0.00000
361 2.1705 -0.00000
362 2.6765 -0.00000
363 2.9255 -0.00000
364 3.0145 -0.00000
365 3.0237 -0.00000
366 3.0753 -0.00000
367 3.1604 -0.00000
368 3.1901 -0.00000
369 3.2165 -0.00000
370 3.3000 -0.00000
371 3.3087 -0.00000
372 3.3488 -0.00000
373 3.3783 -0.00000
374 3.4695 -0.00000
375 3.5316 -0.00000
376 3.5399 -0.00000
377 3.5860 -0.00000
378 3.6038 -0.00000
379 3.6863 -0.00000
380 3.7739 -0.00000
381 3.8138 -0.00000
382 3.9842 -0.00000
383 4.0666 -0.00000
384 4.1689 -0.00000
385 4.3933 -0.00000
386 4.5579 -0.00000
387 4.5884 -0.00000
388 4.6218 -0.00000
389 4.6398 -0.00000
390 4.6593 -0.00000
391 4.7180 -0.00000
392 4.7522 -0.00000
393 4.7930 -0.00000
394 4.8117 -0.00000
395 4.8655 -0.00000
396 4.9325 0.00000
397 4.9509 0.00000
398 4.9738 0.00000
399 4.9981 0.00000
400 5.0252 0.00000
401 5.0374 0.00000
402 5.0851 0.00000
403 5.0976 0.00000
404 5.1296 0.00000
405 5.2160 0.00000
406 5.2388 0.00000
407 5.3637 0.00000
408 5.4137 0.00000
409 5.4583 0.00000
410 5.5258 0.00000
411 5.6012 0.00000
412 5.6567 0.00000
413 5.6986 0.00000
414 5.7923 0.00000
415 5.8712 0.00000
416 5.9344 0.00000
417 5.9803 0.00000
418 6.0740 0.00000
419 6.1434 0.00000
420 6.1645 0.00000
421 6.2079 0.00000
422 6.2661 0.00000
423 6.3150 0.00000
424 6.3531 0.00000
425 6.3578 0.00000
426 6.4247 0.00000
427 6.5053 0.00000
428 6.5535 0.00000
429 6.5873 0.00000
430 6.6636 0.00000
431 6.6917 0.00000
432 6.7108 0.00000
433 6.7229 0.00000
434 6.7714 0.00000
435 6.7865 0.00000
436 6.8428 0.00000
437 6.8769 0.00000
438 6.9029 0.00000
439 6.9290 0.00000
440 6.9879 0.00000
441 6.9972 0.00000
442 7.0256 0.00000
443 7.0688 0.00000
444 7.1213 0.00000
445 7.1330 0.00000
446 7.1674 0.00000
447 7.1887 0.00000
448 7.2237 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.451 -0.032 -0.318 -0.105 -0.003 -0.071
-4.356 2.231 0.285 0.053 0.242 0.067 0.003 0.046
-0.451 0.285 1.884 -0.201 0.248 0.203 -0.039 0.035
-0.032 0.053 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.318 0.242 0.248 0.207 1.530 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3740.64397 91.52474 -2974.26841 -206.07342 2267.46691 1114.07971
Hartree 6025.36662 9674.50746 6537.16883 -325.15164 1160.00627 205.71897
E(xc) -2771.89365 -2774.08310 -2771.85758 0.97571 5.79907 4.87352
Local -10909.55106-18491.69670-12254.87253 557.61461 -3356.28565 -1240.87792
n-local -1259.14997 -1258.15996 -1257.24799 -8.10942 -0.00316 -5.11136
augment 136.96932 139.40716 140.84721 -0.37319 2.27440 0.26424
Kinetic 11600.25649 11704.82653 11663.90052 -16.75276 -81.20598 -75.16379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.8318378 -17.8594858 -20.5155678 2.1298863 -1.9481232 3.7833536
in kB -14.8905625 -11.6476734 -13.3799280 1.3890780 -1.2705350 2.4674432
external PRESSURE = -13.3060547 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.486E+02 -.134E+02 -.769E+02 0.522E+02 0.145E+02 0.792E+02 -.355E+01 -.113E+01 -.225E+01 0.103E-02 -.229E-04 0.285E-03
-.555E+02 0.704E+02 -.960E+02 0.560E+02 -.710E+02 0.966E+02 -.502E+00 0.684E+00 -.570E+00 0.104E-02 0.312E-03 0.232E-03
-.518E+02 -.258E+02 -.183E+02 0.524E+02 0.269E+02 0.181E+02 -.607E+00 -.105E+01 0.222E+00 0.177E-02 0.198E-02 0.160E-03
-.301E+02 -.357E+01 -.342E+01 0.336E+02 0.443E+01 0.605E+01 -.355E+01 -.841E+00 -.263E+01 0.181E-02 0.125E-02 -.165E-03
-.540E+02 -.759E+02 -.481E+01 0.542E+02 0.793E+02 0.315E+01 -.159E+00 -.334E+01 0.165E+01 0.181E-02 0.276E-02 -.403E-03
-.590E+02 -.869E+01 0.209E+01 0.585E+02 0.916E+01 -.322E+01 0.523E+00 -.501E+00 0.113E+01 0.712E-03 0.202E-02 -.471E-03
-.393E+02 0.109E+03 -.437E+02 0.389E+02 -.110E+03 0.435E+02 0.447E+00 0.108E+01 0.256E+00 0.995E-03 0.133E-02 -.981E-03
-.353E+02 0.148E+03 -.124E+03 0.351E+02 -.151E+03 0.126E+03 0.239E+00 0.287E+01 -.116E+01 0.146E-02 0.779E-03 -.785E-03
-.909E+01 0.697E+02 0.270E+02 0.654E+01 -.705E+02 -.305E+02 0.253E+01 0.788E+00 0.345E+01 0.177E-02 0.169E-02 -.851E-03
-.435E+02 0.225E+02 0.227E+02 0.406E+02 -.244E+02 -.256E+02 0.289E+01 0.192E+01 0.285E+01 0.109E-03 0.252E-02 -.208E-04
-.335E+02 0.233E+02 0.891E+01 0.348E+02 -.208E+02 -.343E+01 -.133E+01 -.252E+01 -.558E+01 0.551E-03 0.271E-02 0.837E-03
-.977E+02 -.438E+02 0.117E+03 0.993E+02 0.445E+02 -.118E+03 -.152E+01 -.693E+00 0.129E+01 -.139E-02 0.132E-02 0.857E-03
-.617E+02 -.904E+02 0.925E+02 0.637E+02 0.919E+02 -.931E+02 -.195E+01 -.147E+01 0.559E+00 -.108E-02 0.112E-02 0.673E-03
0.365E+02 -.329E+01 0.101E+03 -.366E+02 0.925E-01 -.107E+03 0.132E+00 0.326E+01 0.674E+01 0.933E-04 0.179E-02 0.723E-03
0.148E+03 0.609E+02 -.553E+01 -.149E+03 -.615E+02 0.657E+01 0.136E+01 0.619E+00 -.107E+01 0.216E-02 0.393E-02 0.136E-03
0.129E+03 0.998E+02 0.423E+01 -.131E+03 -.101E+03 -.420E+01 0.147E+01 0.916E+00 0.153E-02 0.256E-02 0.396E-02 -.829E-03
-.132E+02 -.718E+02 0.705E+02 0.167E+02 0.783E+02 -.688E+02 -.363E+01 -.655E+01 -.173E+01 -.123E-02 -.106E-02 0.279E-03
-.104E+03 0.105E+02 0.628E+02 0.106E+03 -.121E+02 -.630E+02 -.189E+01 0.162E+01 0.283E+00 -.447E-02 0.623E-03 -.134E-02
-.140E+03 -.164E+02 0.236E+02 0.143E+03 0.159E+02 -.240E+02 -.231E+01 0.404E+00 0.336E+00 -.453E-02 0.209E-03 -.161E-02
-.257E+02 -.282E+01 0.361E+02 0.232E+02 -.252E+01 -.392E+02 0.258E+01 0.540E+01 0.317E+01 -.318E-02 -.282E-02 -.418E-03
0.636E+02 -.843E+02 0.125E+02 -.651E+02 0.852E+02 -.117E+02 0.139E+01 -.843E+00 -.720E+00 0.111E-02 -.402E-02 0.166E-02
0.931E+02 -.606E+02 0.640E+02 -.951E+02 0.607E+02 -.640E+02 0.203E+01 -.458E-01 0.746E-01 0.533E-03 -.314E-02 0.164E-02
-.345E+02 -.157E+02 -.258E+02 0.355E+02 0.191E+02 0.282E+02 -.905E+00 -.357E+01 -.231E+01 -.396E-02 0.108E-02 0.225E-03
-.432E+02 0.293E+02 -.467E+02 0.442E+02 -.293E+02 0.476E+02 -.946E+00 -.764E-01 -.922E+00 -.298E-02 0.699E-03 0.809E-03
0.354E+02 -.470E+02 -.110E+02 -.359E+02 0.481E+02 0.113E+02 0.479E+00 -.111E+01 -.340E+00 0.650E-04 -.154E-02 0.127E-02
-.284E+02 -.319E+02 -.223E+02 0.298E+02 0.349E+02 0.252E+02 -.157E+01 -.297E+01 -.297E+01 0.156E-02 -.193E-02 0.216E-02
0.107E+03 -.649E+02 -.294E+01 -.109E+03 0.667E+02 0.166E+01 0.233E+01 -.182E+01 0.126E+01 0.393E-03 -.120E-02 0.119E-02
0.987E+02 -.194E+02 -.286E+02 -.996E+02 0.194E+02 0.279E+02 0.889E+00 0.503E-01 0.772E+00 -.755E-03 -.227E-02 0.669E-03
0.285E+02 0.533E+02 -.658E+02 -.281E+02 -.546E+02 0.656E+02 -.401E+00 0.126E+01 0.119E+00 -.251E-02 -.364E-03 0.708E-03
-.479E+02 0.838E+02 -.773E+02 0.504E+02 -.860E+02 0.790E+02 -.247E+01 0.218E+01 -.165E+01 -.312E-02 -.114E-03 0.842E-03
0.824E+02 0.266E+02 -.415E+02 -.843E+02 -.297E+02 0.391E+02 0.208E+01 0.298E+01 0.249E+01 -.232E-02 -.199E-02 -.111E-04
0.648E+02 0.169E+02 -.498E+02 -.662E+02 -.205E+02 0.481E+02 0.124E+01 0.376E+01 0.172E+01 -.128E-02 -.218E-02 0.509E-03
0.791E+02 -.551E+02 -.584E+02 -.749E+02 0.606E+02 0.592E+02 -.422E+01 -.548E+01 -.871E+00 0.569E-03 -.540E-03 0.125E-02
0.264E+02 0.604E+02 -.141E+03 -.260E+02 -.618E+02 0.144E+03 -.444E+00 0.130E+01 -.251E+01 0.520E-03 0.112E-03 0.241E-03
-.406E+02 0.549E+02 -.125E+03 0.417E+02 -.553E+02 0.127E+03 -.106E+01 0.485E+00 -.148E+01 0.113E-02 -.735E-03 0.129E-02
0.707E+02 0.120E+02 -.253E+01 -.761E+02 -.167E+02 0.235E+01 0.539E+01 0.467E+01 0.234E+00 0.348E-02 0.140E-02 0.231E-03
0.117E+03 -.866E+02 0.776E+02 -.117E+03 0.892E+02 -.797E+02 0.622E+00 -.258E+01 0.212E+01 0.124E-02 -.111E-02 0.688E-03
0.135E+03 -.804E+02 0.657E+02 -.136E+03 0.814E+02 -.677E+02 0.107E+01 -.101E+01 0.207E+01 0.694E-03 -.605E-03 0.993E-03
-.427E+02 -.817E+01 -.534E+02 0.444E+02 0.103E+02 0.596E+02 -.171E+01 -.226E+01 -.641E+01 0.380E-02 0.158E-02 0.161E-02
-.163E+03 0.341E+01 0.300E+01 0.165E+03 -.404E+01 -.409E+01 -.201E+01 0.656E+00 0.117E+01 0.372E-02 0.106E-02 -.105E-02
-.190E+03 -.176E+02 -.239E+02 0.192E+03 0.172E+02 0.240E+02 -.223E+01 0.362E+00 -.185E+00 0.288E-02 -.136E-03 -.134E-02
-.768E+02 -.295E+02 0.193E+02 0.762E+02 0.285E+02 -.258E+02 0.736E+00 0.996E+00 0.656E+01 0.542E-03 -.125E-02 -.298E-02
0.809E+02 -.501E+02 -.403E+02 -.824E+02 0.506E+02 0.409E+02 0.139E+01 -.495E+00 -.690E+00 0.404E-03 -.488E-04 0.936E-04
0.130E+03 -.976E+01 -.153E+02 -.132E+03 0.100E+02 0.150E+02 0.217E+01 -.228E+00 0.324E+00 0.114E-02 0.912E-03 0.195E-02
-.292E+02 -.715E+01 -.353E+02 0.288E+02 0.904E+01 0.392E+02 0.243E+00 -.201E+01 -.390E+01 0.138E-02 0.378E-03 -.182E-03
0.485E+02 0.302E+02 0.854E+01 -.493E+02 -.305E+02 -.758E+01 0.836E+00 0.267E+00 -.102E+01 0.226E-02 0.168E-03 0.501E-03
-.524E+02 -.608E+02 0.582E+02 0.530E+02 0.618E+02 -.577E+02 -.613E+00 -.986E+00 -.503E+00 0.334E-03 -.317E-02 0.136E-02
-.414E+02 -.484E+02 0.126E+02 0.408E+02 0.492E+02 -.857E+01 0.766E+00 -.682E+00 -.411E+01 0.312E-03 -.343E-02 0.683E-03
-.103E+03 -.787E+02 0.983E+02 0.105E+03 0.806E+02 -.984E+02 -.245E+01 -.187E+01 0.104E+00 0.558E-03 -.439E-02 0.213E-02
-.198E+02 -.176E+02 0.915E+02 0.207E+02 0.176E+02 -.921E+02 -.720E+00 0.104E+00 0.628E+00 0.216E-02 -.343E-02 0.154E-02
0.114E+03 0.453E+02 0.795E+02 -.115E+03 -.460E+02 -.799E+02 0.925E+00 0.697E+00 0.321E+00 0.482E-02 0.324E-03 0.571E-03
0.138E+03 0.836E+02 0.267E+02 -.141E+03 -.858E+02 -.264E+02 0.259E+01 0.228E+01 -.228E+00 0.438E-02 0.103E-02 -.123E-02
0.749E+02 0.298E+02 0.631E+02 -.739E+02 -.310E+02 -.667E+02 -.121E+01 0.116E+01 0.362E+01 0.650E-02 0.145E-02 -.580E-03
-.177E+02 -.442E+02 0.117E+02 0.167E+02 0.476E+02 -.162E+02 0.105E+01 -.337E+01 0.450E+01 0.586E-02 -.412E-02 0.254E-02
0.375E+02 -.162E+02 -.687E+02 -.392E+02 0.180E+02 0.744E+02 0.171E+01 -.176E+01 -.576E+01 0.264E-02 0.696E-04 0.171E-02
0.161E+03 0.209E+02 0.516E+01 -.164E+03 -.217E+02 -.665E+01 0.240E+01 0.741E+00 0.155E+01 0.798E-03 0.613E-03 0.219E-02
0.157E+03 0.155E+02 -.277E+02 -.159E+03 -.161E+02 0.274E+02 0.158E+01 0.582E+00 0.205E+00 -.139E-02 -.391E-03 0.133E-02
-.158E+02 -.385E+02 -.271E+02 0.175E+02 0.368E+02 0.200E+02 -.182E+01 0.183E+01 0.729E+01 -.644E-05 -.163E-02 -.914E-03
-.151E+03 -.870E+02 -.125E+03 0.153E+03 0.877E+02 0.126E+03 -.170E+01 -.725E+00 -.895E+00 0.124E-02 -.185E-02 -.711E-03
-.145E+03 -.398E+02 -.995E+02 0.147E+03 0.396E+02 0.999E+02 -.233E+01 0.283E+00 -.296E+00 0.326E-02 -.145E-02 -.218E-03
0.306E+01 -.256E+02 -.157E+02 -.912E+01 0.291E+02 0.182E+02 0.600E+01 -.343E+01 -.242E+01 -.262E-02 -.207E-02 -.467E-03
0.366E+02 -.371E+02 0.105E+03 -.370E+02 0.377E+02 -.107E+03 0.460E+00 -.551E+00 0.256E+01 -.378E-02 -.173E-02 0.656E-03
0.971E+02 -.619E+02 0.128E+03 -.981E+02 0.629E+02 -.129E+03 0.864E+00 -.910E+00 0.115E+01 -.153E-02 -.316E-02 -.736E-03
0.315E+02 0.404E+02 0.470E+02 -.279E+02 -.443E+02 -.501E+02 -.370E+01 0.389E+01 0.304E+01 -.250E-03 -.289E-02 -.957E-03
-.165E+02 0.499E+02 -.115E+03 0.164E+02 -.496E+02 0.116E+03 0.515E-02 -.192E+00 -.883E+00 -.172E-02 -.185E-02 -.143E-02
-.757E+02 0.541E+02 -.951E+02 0.767E+02 -.549E+02 0.962E+02 -.956E+00 0.782E+00 -.118E+01 -.341E-02 -.150E-02 0.272E-03
0.559E+02 -.925E+00 0.408E+02 -.577E+02 0.344E+01 -.380E+02 0.165E+01 -.276E+01 -.283E+01 0.347E-02 0.121E-02 -.950E-03
0.828E+02 0.512E+02 0.433E+02 -.839E+02 -.518E+02 -.429E+02 0.110E+01 0.496E+00 -.442E+00 0.211E-02 0.335E-02 0.261E-03
-.310E+02 -.234E+02 0.201E+02 0.312E+02 0.245E+02 -.193E+02 -.172E+00 -.961E+00 -.672E+00 -.190E-02 0.138E-03 -.641E-03
0.391E+02 -.113E+02 0.206E+02 -.413E+02 0.131E+02 -.176E+02 0.247E+01 -.174E+01 -.305E+01 -.266E-02 -.291E-03 0.355E-03
-.117E+03 -.447E+02 -.463E+01 0.120E+03 0.468E+02 0.454E+01 -.264E+01 -.215E+01 0.161E-01 -.377E-02 0.258E-03 -.733E-03
-.801E+02 0.190E+02 -.187E+02 0.812E+02 -.188E+02 0.183E+02 -.106E+01 -.206E+00 0.394E+00 -.318E-02 0.135E-02 -.108E-02
0.584E+02 0.931E+02 0.266E+00 -.590E+02 -.939E+02 -.105E+01 0.584E+00 0.768E+00 0.738E+00 0.797E-03 0.463E-02 0.371E-03
0.139E+03 0.972E+02 0.385E+02 -.142E+03 -.989E+02 -.387E+02 0.239E+01 0.182E+01 0.238E+00 0.308E-02 0.374E-02 -.151E-03
-.653E+01 0.765E+02 0.262E+01 0.878E+01 -.788E+02 -.528E+01 -.248E+01 0.225E+01 0.267E+01 0.182E-02 0.501E-02 0.380E-03
-.528E+02 0.438E+02 -.436E+02 0.541E+02 -.465E+02 0.407E+02 -.116E+01 0.294E+01 0.297E+01 -.496E-02 0.217E-02 -.453E-03
-.186E+02 0.118E+01 -.743E+02 0.156E+02 0.414E+01 0.764E+02 0.304E+01 -.535E+01 -.210E+01 -.215E-02 0.427E-02 0.358E-03
0.770E+02 0.655E+02 0.531E+02 -.788E+02 -.672E+02 -.546E+02 0.175E+01 0.163E+01 0.146E+01 0.326E-02 0.272E-02 0.754E-03
0.718E+02 0.624E+02 0.147E+02 -.739E+02 -.632E+02 -.150E+02 0.214E+01 0.807E+00 0.339E+00 0.439E-02 0.533E-03 0.986E-03
-.749E+02 0.316E+02 -.648E+02 0.780E+02 -.380E+02 0.634E+02 -.333E+01 0.659E+01 0.130E+01 0.326E-02 -.127E-02 0.120E-02
-.144E+03 -.665E+02 -.144E+03 0.145E+03 0.677E+02 0.145E+03 -.169E+01 -.118E+01 -.867E+00 -.180E-02 0.107E-03 0.322E-03
-.154E+03 -.246E+02 -.147E+03 0.157E+03 0.247E+02 0.149E+03 -.260E+01 -.892E-01 -.149E+01 -.364E-02 0.141E-02 -.452E-03
-.473E+02 -.548E+02 0.337E+02 0.443E+02 0.546E+02 -.376E+02 0.297E+01 0.103E+00 0.393E+01 0.907E-03 -.329E-02 0.387E-02
0.453E+00 -.705E+02 -.455E+02 0.216E+00 0.717E+02 0.475E+02 -.697E+00 -.123E+01 -.201E+01 0.278E-02 -.240E-02 0.182E-02
0.118E+03 0.235E+01 0.133E+02 -.120E+03 -.347E+01 -.125E+02 0.207E+01 0.113E+01 -.752E+00 0.110E-02 -.118E-02 0.147E-02
-.222E+02 0.748E+01 0.832E+02 0.259E+02 -.110E+02 -.796E+02 -.369E+01 0.348E+01 -.365E+01 0.501E-03 -.899E-03 0.230E-02
-.839E+02 -.708E+02 0.156E+03 0.855E+02 0.714E+02 -.158E+03 -.158E+01 -.584E+00 0.136E+01 -.125E-02 -.139E-02 0.382E-02
-.136E+03 -.556E+02 0.689E+02 0.139E+03 0.554E+02 -.690E+02 -.322E+01 0.139E+00 0.194E+00 0.808E-05 -.188E-02 0.321E-02
0.404E+02 -.230E+02 0.553E+02 -.410E+02 0.274E+02 -.577E+02 0.549E+00 -.439E+01 0.252E+01 -.673E-03 -.685E-03 0.965E-03
0.102E+02 -.265E+02 -.194E+02 -.109E+02 0.281E+02 0.194E+02 0.688E+00 -.151E+01 0.574E-01 -.343E-03 -.632E-03 0.506E-03
-.760E+02 0.728E+01 0.111E+03 0.761E+02 -.637E+01 -.113E+03 -.810E-01 -.882E+00 0.140E+01 -.137E-02 -.569E-04 0.143E-02
-.157E+02 -.257E+02 0.970E+02 0.135E+02 0.296E+02 -.987E+02 0.235E+01 -.400E+01 0.158E+01 -.217E-02 -.715E-04 0.163E-02
-.132E+03 0.538E+02 0.166E+03 0.133E+03 -.545E+02 -.169E+03 -.887E+00 0.566E+00 0.296E+01 -.102E-02 0.145E-02 -.321E-03
-.104E+03 0.534E+02 0.794E+02 0.105E+03 -.541E+02 -.802E+02 -.526E+00 0.746E+00 0.703E+00 -.547E-03 0.128E-02 -.471E-03
-.440E+02 -.336E+01 -.805E+02 0.442E+02 0.302E+01 0.813E+02 -.215E+00 0.301E+00 -.840E+00 -.592E-03 0.716E-03 -.122E-02
0.246E+02 -.376E+02 -.135E+03 -.262E+02 0.385E+02 0.138E+03 0.161E+01 -.865E+00 -.267E+01 -.222E-03 -.786E-03 -.760E-04
-.173E+02 0.206E+02 -.454E+02 0.195E+02 -.242E+02 0.465E+02 -.226E+01 0.361E+01 -.111E+01 -.155E-02 0.157E-02 -.314E-02
-.280E+02 0.704E+02 0.359E+02 0.305E+02 -.734E+02 -.336E+02 -.253E+01 0.303E+01 -.237E+01 -.136E-02 0.326E-02 -.708E-03
0.400E+02 -.327E+02 0.617E+02 -.431E+02 0.376E+02 -.640E+02 0.318E+01 -.490E+01 0.235E+01 -.321E-02 0.332E-02 -.180E-02
0.657E+02 0.830E+02 0.156E+03 -.663E+02 -.847E+02 -.157E+03 0.613E+00 0.160E+01 0.111E+01 -.182E-02 0.454E-02 0.327E-02
0.834E+02 0.477E+02 0.161E+03 -.844E+02 -.485E+02 -.162E+03 0.987E+00 0.859E+00 0.173E+01 -.217E-02 0.464E-02 0.327E-02
0.185E+02 0.141E+02 0.305E+02 -.142E+02 -.196E+02 -.292E+02 -.432E+01 0.548E+01 -.132E+01 -.306E-02 0.252E-02 -.620E-03
-.882E+01 -.110E+03 -.656E+02 0.913E+01 0.112E+03 0.668E+02 -.302E+00 -.187E+01 -.123E+01 -.409E-02 -.406E-03 -.478E-02
-.452E+02 -.955E+02 -.715E+02 0.461E+02 0.962E+02 0.729E+02 -.912E+00 -.713E+00 -.137E+01 -.381E-02 0.640E-03 -.469E-02
0.627E+02 -.376E+01 0.310E+02 -.667E+02 0.565E+01 -.375E+02 0.405E+01 -.195E+01 0.648E+01 -.746E-03 -.654E-03 -.993E-03
0.112E+03 -.475E+02 -.873E+02 -.114E+03 0.485E+02 0.892E+02 0.185E+01 -.973E+00 -.187E+01 0.655E-02 -.529E-02 -.453E-02
0.109E+03 -.733E+02 -.424E+02 -.110E+03 0.740E+02 0.421E+02 0.102E+01 -.718E+00 0.331E+00 0.573E-02 -.446E-02 -.276E-02
0.455E+02 -.437E+02 0.307E+02 -.469E+02 0.446E+02 -.324E+02 0.122E+01 -.809E+00 0.174E+01 0.222E-02 -.304E-02 0.228E-02
-.279E+02 0.444E+02 0.589E+02 0.277E+02 -.442E+02 -.600E+02 0.344E+00 -.240E+00 0.109E+01 -.511E-02 0.155E-02 0.441E-02
-.620E+02 0.709E+02 0.538E+02 0.630E+02 -.713E+02 -.550E+02 -.108E+01 0.456E+00 0.125E+01 -.522E-02 0.229E-02 0.488E-02
0.109E+03 0.505E+01 0.641E+02 -.114E+03 -.488E+01 -.656E+02 0.490E+01 -.161E+00 0.155E+01 0.263E-02 0.514E-03 0.107E-02
-.130E+03 0.351E+02 -.908E+01 0.139E+03 -.362E+02 0.812E+01 -.836E+01 0.115E+01 0.101E+01 0.277E-03 0.240E-02 -.265E-03
-.407E+02 0.394E+02 0.496E+02 0.425E+02 -.411E+02 -.527E+02 -.173E+01 0.175E+01 0.313E+01 -.285E-02 -.713E-03 0.152E-02
0.824E+02 -.733E+02 -.120E+03 -.835E+02 0.759E+02 0.125E+03 0.105E+01 -.263E+01 -.477E+01 -.282E-02 -.288E-02 -.122E-03
-.976E+02 -.135E+02 0.728E+02 0.101E+03 0.124E+02 -.753E+02 -.357E+01 0.113E+01 0.249E+01 0.536E-03 -.144E-02 0.139E-02
0.694E+02 0.126E+01 -.743E+02 -.676E+02 -.256E+01 0.763E+02 -.160E+01 0.138E+01 -.205E+01 0.537E-02 -.259E-02 -.259E-02
0.315E+02 0.633E+02 0.117E+03 -.331E+02 -.652E+02 -.121E+03 0.168E+01 0.188E+01 0.367E+01 -.234E-03 -.138E-02 0.260E-03
-.108E+01 0.203E+02 -.136E+03 0.153E+01 -.206E+02 0.141E+03 -.404E+00 0.345E+00 -.554E+01 -.185E-02 0.361E-02 -.160E-02
0.935E+01 0.885E+02 0.817E+02 -.122E+02 -.953E+02 -.839E+02 0.286E+01 0.685E+01 0.221E+01 -.898E-03 0.459E-03 0.205E-02
0.658E+02 -.289E+02 0.682E+02 -.669E+02 0.296E+02 -.700E+02 0.112E+01 -.666E+00 0.182E+01 -.272E-02 0.457E-02 -.322E-02
0.134E+03 0.964E+01 0.197E+02 -.159E+03 -.248E+02 0.104E+02 0.245E+02 0.151E+02 -.301E+02 0.813E-03 0.183E-02 0.119E-02
0.662E+02 0.173E+03 -.168E+03 -.861E+02 -.223E+03 0.181E+03 0.198E+02 0.497E+02 -.124E+02 0.169E-02 -.114E-02 0.137E-02
0.708E+02 -.187E+03 0.238E+03 -.813E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.349E+02 0.544E-02 0.292E-02 -.540E-03
-.278E+02 0.285E+03 -.141E+03 0.370E+02 -.329E+03 0.175E+03 -.915E+01 0.433E+02 -.345E+02 0.395E-02 0.187E-02 -.312E-02
-.168E+03 -.277E+03 0.214E+02 0.183E+03 0.331E+03 -.286E+02 -.141E+02 -.533E+02 0.722E+01 -.146E-02 0.491E-02 -.118E-02
-.648E+02 -.236E+02 0.105E+03 0.850E+02 0.359E+02 -.143E+03 -.201E+02 -.123E+02 0.373E+02 0.443E-02 -.504E-03 -.348E-02
-.106E+03 0.247E+03 -.118E+03 0.134E+03 -.294E+03 0.134E+03 -.277E+02 0.471E+02 -.160E+02 -.725E-02 0.316E-02 -.265E-03
0.160E+03 -.637E+02 0.176E+03 -.198E+03 0.802E+02 -.212E+03 0.381E+02 -.165E+02 0.361E+02 0.503E-02 -.364E-02 0.454E-02
-.117E+03 0.829E+02 -.249E+03 0.159E+03 -.100E+03 0.281E+03 -.420E+02 0.175E+02 -.323E+02 -.247E-02 -.138E-02 -.696E-03
0.181E+03 -.203E+03 -.987E+02 -.214E+03 0.247E+03 0.896E+02 0.329E+02 -.439E+02 0.920E+01 -.288E-02 -.717E-03 0.280E-03
-.156E+03 -.252E+02 -.141E+03 0.187E+03 0.173E+02 0.169E+03 -.311E+02 0.787E+01 -.277E+02 -.695E-02 0.391E-03 0.301E-02
-.221E+02 0.217E+03 0.109E+02 -.452E+01 -.263E+03 -.209E+02 0.266E+02 0.460E+02 0.100E+02 0.213E-02 0.295E-02 -.251E-02
-.247E+03 -.248E+03 0.179E+03 0.285E+03 0.282E+03 -.202E+03 -.387E+02 -.345E+02 0.225E+02 0.203E-02 -.704E-02 -.241E-02
0.346E+03 0.132E+03 0.828E+01 -.396E+03 -.152E+03 0.150E+01 0.499E+02 0.201E+02 -.981E+01 0.860E-02 0.465E-02 0.578E-03
-.254E+03 -.983E+02 -.263E+03 0.285E+03 0.102E+03 0.304E+03 -.315E+02 -.370E+01 -.409E+02 0.135E-02 -.627E-02 0.412E-02
-.213E+03 -.564E+02 -.191E+03 0.234E+03 0.826E+02 0.216E+03 -.211E+02 -.263E+02 -.244E+02 0.100E-02 -.235E-02 0.104E-02
0.242E+03 0.231E+03 0.156E+03 -.275E+03 -.275E+03 -.169E+03 0.336E+02 0.441E+02 0.130E+02 0.661E-02 -.234E-02 -.450E-02
-.112E+03 -.676E+02 0.194E+03 0.156E+03 0.927E+02 -.213E+03 -.440E+02 -.251E+02 0.198E+02 -.442E-02 -.136E-02 0.861E-03
0.219E+03 0.159E+03 0.167E+02 -.269E+03 -.177E+03 -.766E+01 0.505E+02 0.185E+02 -.909E+01 0.465E-02 0.819E-02 0.183E-02
-.283E+03 -.183E+03 -.187E+03 0.322E+03 0.221E+03 0.203E+03 -.385E+02 -.379E+02 -.156E+02 -.108E-01 0.337E-02 -.171E-03
0.114E+03 -.964E+02 -.953E+02 -.122E+03 0.124E+03 0.128E+03 0.852E+01 -.275E+02 -.330E+02 0.762E-03 -.348E-02 -.467E-02
0.220E+03 0.542E+02 -.135E+03 -.246E+03 -.647E+02 0.180E+03 0.259E+02 0.104E+02 -.452E+02 -.788E-03 -.136E-02 0.489E-03
-.228E+03 0.104E+03 0.313E+03 0.262E+03 -.129E+03 -.350E+03 -.343E+02 0.257E+02 0.369E+02 -.350E-02 -.107E-02 0.999E-03
0.891E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.240E+02 -.270E+02 -.410E+02 -.360E-02 0.135E-02 -.560E-02
-.120E+02 0.822E+02 0.273E+03 0.190E+02 -.817E+02 -.329E+03 -.703E+01 -.420E+00 0.558E+02 -.989E-03 0.432E-02 -.941E-03
-.106E+02 -.423E+02 0.221E+01 0.108E+02 0.479E+02 -.446E+01 -.231E+00 -.554E+01 0.226E+01 0.665E-03 0.967E-03 -.344E-03
-.424E+01 0.564E+02 -.477E+02 0.373E+01 -.617E+02 0.501E+02 0.521E+00 0.533E+01 -.243E+01 0.403E-03 -.573E-04 -.426E-03
-.423E+02 -.145E+02 0.542E+02 0.457E+02 0.160E+02 -.588E+02 -.340E+01 -.150E+01 0.454E+01 -.516E-03 0.439E-03 0.323E-03
-.245E+02 -.429E+02 0.190E+02 0.283E+02 0.473E+02 -.185E+02 -.383E+01 -.441E+01 -.447E+00 -.244E-03 0.330E-03 -.667E-04
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.363E+01 0.114E+01 -.435E+01 0.704E-03 0.118E-02 0.368E-04
0.566E+02 0.470E+02 -.282E+01 -.606E+02 -.512E+02 0.225E+01 0.394E+01 0.426E+01 0.566E+00 0.729E-03 0.110E-02 -.323E-03
-.352E+02 0.260E+02 0.195E+02 0.388E+02 -.303E+02 -.213E+02 -.362E+01 0.430E+01 0.180E+01 -.128E-02 0.496E-03 -.578E-03
-.641E+02 -.500E+01 -.109E+01 0.699E+02 0.521E+01 0.162E+01 -.586E+01 -.203E+00 -.522E+00 -.128E-02 0.315E-03 -.746E-03
0.293E+02 -.354E+02 -.112E+02 -.326E+02 0.396E+02 0.134E+02 0.337E+01 -.420E+01 -.224E+01 0.344E-03 -.134E-02 0.745E-03
0.444E+02 0.798E+00 0.175E+02 -.502E+02 -.160E+01 -.175E+02 0.578E+01 0.812E+00 0.199E-01 0.461E-03 -.900E-03 0.664E-03
0.401E+02 -.228E+02 0.242E+01 -.443E+02 0.261E+02 -.495E+01 0.417E+01 -.333E+01 0.255E+01 0.186E-03 -.590E-05 0.206E-03
-.241E+02 0.312E+02 -.249E+02 0.283E+02 -.345E+02 0.274E+02 -.429E+01 0.327E+01 -.251E+01 -.641E-03 0.159E-03 0.328E-03
-.272E+01 0.383E+02 -.613E+02 0.286E+01 -.428E+02 0.652E+02 -.135E+00 0.449E+01 -.397E+01 -.108E-04 0.800E-05 -.554E-04
-.434E+02 0.232E+02 -.558E+02 0.475E+02 -.235E+02 0.599E+02 -.410E+01 0.233E+00 -.413E+01 0.578E-03 0.212E-03 0.127E-03
0.327E+02 -.253E+02 0.333E+02 -.330E+02 0.300E+02 -.370E+02 0.284E+00 -.469E+01 0.371E+01 0.509E-03 -.286E-03 0.361E-03
0.409E+02 -.273E+02 0.347E+02 -.453E+02 0.278E+02 -.386E+02 0.440E+01 -.576E+00 0.390E+01 -.137E-03 -.261E-03 0.240E-03
-.564E+02 0.217E+01 0.156E+02 0.607E+02 -.354E+01 -.193E+02 -.435E+01 0.136E+01 0.368E+01 0.775E-03 0.457E-03 -.409E-03
-.713E+02 -.893E+01 -.118E+02 0.769E+02 0.913E+01 0.135E+02 -.561E+01 -.190E+00 -.166E+01 0.382E-03 -.149E-03 -.504E-03
0.457E+02 -.283E+02 -.235E+02 -.500E+02 0.299E+02 0.271E+02 0.433E+01 -.154E+01 -.355E+01 -.131E-03 0.155E-04 -.114E-03
0.752E+02 -.212E+01 0.933E+01 -.808E+02 0.173E+01 -.110E+02 0.560E+01 0.382E+00 0.166E+01 0.239E-03 0.415E-03 0.751E-03
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.361E+01 0.265E+00 0.473E-04 -.131E-02 0.735E-03
0.485E+02 0.327E+02 -.605E+01 -.532E+02 -.363E+02 0.628E+01 0.469E+01 0.360E+01 -.235E+00 0.106E-02 0.395E-03 -.515E-03
0.659E+02 0.176E+02 0.128E+02 -.701E+02 -.198E+02 -.166E+02 0.418E+01 0.216E+01 0.374E+01 0.795E-04 0.433E-03 0.783E-03
0.657E+02 0.125E+02 -.853E+01 -.713E+02 -.127E+02 0.101E+02 0.557E+01 0.238E+00 -.155E+01 -.633E-03 -.358E-04 0.541E-03
-.624E+02 -.323E+02 -.494E+02 0.664E+02 0.339E+02 0.533E+02 -.405E+01 -.167E+01 -.381E+01 0.209E-03 -.676E-03 -.541E-03
-.711E+02 -.848E+01 -.315E+02 0.769E+02 0.824E+01 0.302E+02 -.576E+01 0.229E+00 0.133E+01 0.862E-03 -.745E-03 -.275E-03
0.114E+02 -.707E+01 0.424E+02 -.107E+02 0.738E+01 -.482E+02 -.761E+00 -.305E+00 0.587E+01 -.835E-03 -.441E-03 0.256E-03
0.485E+02 -.338E+02 0.471E+02 -.523E+02 0.366E+02 -.504E+02 0.385E+01 -.282E+01 0.330E+01 -.339E-03 -.737E-03 -.202E-03
-.167E+01 0.145E+02 -.595E+02 0.120E+01 -.143E+02 0.652E+02 0.471E+00 -.231E+00 -.568E+01 -.331E-03 -.329E-03 -.307E-03
-.374E+02 0.288E+02 -.384E+02 0.414E+02 -.314E+02 0.415E+02 -.399E+01 0.267E+01 -.318E+01 -.753E-03 -.441E-03 -.121E-03
-.407E+02 -.252E+02 -.956E+01 0.454E+02 0.288E+02 0.966E+01 -.474E+01 -.357E+01 -.735E-01 -.114E-02 -.156E-03 -.377E-03
0.557E+02 0.321E+02 0.181E+02 -.606E+02 -.355E+02 -.182E+02 0.487E+01 0.335E+01 0.842E-01 0.807E-03 0.906E-03 0.215E-03
0.415E+02 0.312E+02 0.386E+02 -.447E+02 -.356E+02 -.411E+02 0.325E+01 0.443E+01 0.243E+01 0.830E-03 0.106E-02 0.299E-03
0.477E+02 0.295E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.590E+01 0.290E-01 0.829E+00 0.160E-02 0.887E-04 0.188E-03
-.455E+02 -.332E+02 -.475E+02 0.484E+02 0.374E+02 0.503E+02 -.284E+01 -.425E+01 -.278E+01 -.482E-03 -.180E-03 0.208E-03
-.680E+02 -.697E+01 -.522E+02 0.737E+02 0.631E+01 0.538E+02 -.576E+01 0.663E+00 -.154E+01 -.156E-02 0.538E-03 -.859E-04
0.645E+01 -.259E+02 -.576E+02 -.817E+01 0.276E+02 0.628E+02 0.173E+01 -.165E+01 -.518E+01 0.608E-03 -.413E-03 0.155E-03
0.734E+02 0.116E+02 -.120E-01 -.792E+02 -.125E+02 0.115E+01 0.576E+01 0.805E+00 -.112E+01 0.183E-03 -.201E-03 0.131E-03
-.340E+02 -.271E+02 0.653E+02 0.355E+02 0.295E+02 -.705E+02 -.154E+01 -.247E+01 0.513E+01 -.112E-03 -.110E-04 0.640E-03
-.420E+02 -.184E+02 0.140E+02 0.478E+02 0.195E+02 -.150E+02 -.580E+01 -.110E+01 0.964E+00 0.314E-04 -.407E-03 0.845E-03
-.410E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.685E+02 -.235E+01 0.136E+01 0.523E+01 -.501E-04 0.330E-03 -.423E-03
0.244E+02 -.179E+02 -.569E+02 -.268E+02 0.193E+02 0.621E+02 0.241E+01 -.138E+01 -.520E+01 -.628E-04 -.337E-03 0.927E-04
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.472E-01 0.503E+01 0.300E+01 -.483E-03 0.673E-03 0.530E-03
0.381E+02 0.215E+02 0.614E+02 -.416E+02 -.222E+02 -.660E+02 0.354E+01 0.621E+00 0.463E+01 -.522E-03 0.111E-02 0.812E-03
-.160E+00 -.461E+02 -.372E+02 0.564E-01 0.511E+02 0.401E+02 0.104E+00 -.505E+01 -.295E+01 -.679E-03 -.490E-03 -.105E-02
-.278E+02 -.338E+02 -.468E+02 0.311E+02 0.343E+02 0.515E+02 -.335E+01 -.488E+00 -.475E+01 -.480E-03 0.326E-03 -.103E-02
0.381E+02 -.159E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.211E+01 -.136E+01 -.532E+01 0.148E-02 -.125E-02 -.165E-02
0.442E+02 -.291E+02 -.179E+02 -.490E+02 0.322E+02 0.183E+02 0.484E+01 -.307E+01 -.423E+00 0.130E-02 -.962E-03 -.721E-03
-.146E+02 0.260E+02 0.249E+02 0.168E+02 -.275E+02 -.300E+02 -.223E+01 0.151E+01 0.506E+01 -.141E-02 0.335E-03 0.885E-03
-.401E+02 0.357E+02 0.209E+02 0.451E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.462E+00 -.163E-02 0.802E-03 0.112E-02
0.565E+02 0.247E+01 0.317E+02 -.621E+02 -.431E+01 -.360E+02 0.560E+01 0.183E+01 0.430E+01 0.276E-03 0.491E-04 0.247E-03
0.975E+01 -.183E+02 0.179E+02 -.126E+02 0.201E+02 -.228E+02 0.291E+01 -.183E+01 0.483E+01 0.715E-03 -.105E-02 0.990E-03
-----------------------------------------------------------------------------------------------
0.876E+01 0.478E+01 0.604E+02 -.144E-11 -.263E-12 -.135E-11 -.878E+01 -.484E+01 -.603E+02 0.929E-02 0.168E-01 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66593 5.99255 11.86869 -0.001815 -0.027975 0.020134
0.29728 6.68814 12.46546 0.042257 0.053576 0.020425
0.38541 7.96362 11.88768 0.002829 -0.018747 0.021314
12.83999 8.08020 10.85817 0.013218 0.022686 -0.002245
1.31232 8.90436 12.32486 0.006658 0.036182 -0.008231
2.12846 8.48939 13.37173 -0.011065 -0.020974 0.003001
2.05402 7.20518 0.46054 0.002734 0.026671 -0.009682
1.14283 6.25603 0.01263 -0.027871 -0.080147 0.022439
2.91078 7.17203 1.67552 -0.014014 -0.013344 0.006129
3.02847 9.31720 0.74238 -0.012163 0.010243 -0.013335
3.67776 9.06658 3.11020 -0.026536 -0.047634 -0.098314
4.61347 10.08891 3.25200 0.014461 0.028915 0.018092
4.69844 10.80125 4.45056 0.005677 -0.029637 -0.069088
3.84218 10.46783 5.49702 0.022404 0.060099 0.065454
2.91129 9.43022 5.36397 -0.006078 -0.018875 -0.027712
2.82944 8.72954 4.17372 -0.004549 0.018373 0.033068
4.49105 12.27105 7.01757 -0.110630 -0.055112 -0.040895
5.87733 12.37222 7.04803 0.146273 0.027913 0.011555
6.46234 0.03107 7.62056 -0.070946 -0.032257 -0.012111
5.65048 1.03709 8.14648 0.124177 0.063450 0.043282
4.25972 0.94313 8.07134 -0.148055 -0.005489 -0.000456
3.68199 13.29228 7.50227 0.052235 0.044263 0.021584
7.21417 2.06380 9.83978 0.069027 -0.142668 0.038440
7.33406 3.43283 10.41314 0.020778 -0.052757 -0.004567
6.37193 4.24523 9.80711 -0.010912 0.033629 0.001010
5.68477 3.44757 8.76888 -0.143392 0.054905 -0.111090
6.16652 5.57541 10.16265 0.012127 -0.019965 -0.010900
7.04484 6.05671 11.12649 -0.015340 0.058962 -0.001800
8.02671 5.25229 11.70849 -0.009019 -0.060409 -0.027670
8.19683 3.90749 11.39511 0.004881 0.048975 0.028176
8.88006 6.10666 12.55977 0.184533 -0.032673 0.124432
7.24009 7.44947 11.61281 -0.106494 0.162078 -0.049560
9.30986 8.56395 12.55565 -0.028081 0.028691 -0.054367
10.31742 8.50494 0.05446 -0.040254 -0.089368 0.038987
11.30943 9.47451 0.08346 0.030558 0.062447 -0.028226
11.28004 10.53059 12.64624 0.010429 -0.031301 0.047715
10.24098 10.63496 11.72188 0.007157 0.065275 -0.048742
9.25775 9.65307 11.66899 -0.015096 -0.079642 0.038908
12.64439 11.97317 0.42605 -0.083305 -0.093412 -0.152983
0.44566 12.10446 0.79857 0.085375 0.025588 0.083555
0.76658 12.50310 2.10462 -0.046620 -0.037225 -0.128240
13.27213 12.80068 2.99382 0.088251 0.020928 0.125345
11.93939 12.77567 2.56717 -0.112773 -0.007616 -0.067071
11.61852 12.34779 1.29445 0.024121 0.026562 0.058374
12.62230 12.32102 5.29011 -0.103882 -0.122720 -0.017389
12.67515 13.03455 6.57163 -0.019633 -0.047115 -0.058685
0.19205 0.48132 6.50669 0.038618 0.019751 -0.022959
0.67410 0.53200 5.08149 0.153324 0.143727 -0.092355
0.61303 1.17085 7.64078 -0.020477 -0.025357 0.007296
13.37938 0.96385 8.78902 0.110525 0.073794 0.038933
12.21553 0.20299 8.76460 -0.010973 -0.035011 -0.031311
11.84937 12.89232 7.67427 -0.005637 0.017228 0.046651
11.52196 0.31022 10.05890 -0.174056 -0.082633 0.040535
0.04543 1.48990 10.20478 -0.007700 0.046010 -0.033334
11.98239 1.47464 12.21961 0.050801 -0.035998 -0.088918
10.63334 1.48746 12.61575 -0.094426 0.012141 0.059869
10.26661 1.93157 0.41566 0.053659 -0.027350 -0.092969
11.24042 2.39464 1.30068 -0.154374 0.074057 0.157693
12.58424 2.36301 0.92862 0.106599 -0.019002 -0.067070
12.95905 1.89360 13.14148 -0.054125 0.024388 0.083422
9.83615 3.38611 3.06204 -0.058889 0.032404 0.070048
8.88462 4.02982 2.26320 0.035198 -0.017870 -0.094444
7.81575 4.70834 2.85278 -0.055085 0.035872 0.088269
7.68433 4.75064 4.24052 -0.033674 0.011362 -0.057505
8.63166 4.09171 5.03694 -0.049927 0.031727 0.094530
9.69392 3.40919 4.45968 0.055402 -0.029547 -0.104532
5.44139 5.38053 5.40616 -0.135761 -0.244196 -0.079238
5.16344 6.52063 6.35365 -0.005641 -0.065619 -0.045763
6.27308 7.37226 6.34494 0.023211 0.067855 0.037220
7.21709 6.88159 5.31652 0.200851 0.083762 -0.053303
6.41825 8.45220 7.21558 0.039890 -0.049471 -0.080677
5.34627 8.65841 8.07239 0.019210 0.043257 0.020882
4.19222 7.87560 8.03117 -0.017582 -0.066994 -0.046704
4.06873 6.77135 7.18158 -0.047467 0.059430 0.069938
3.19038 8.50215 8.94115 -0.235842 -0.097763 0.003313
5.14506 9.75644 9.04697 0.162564 0.211973 0.091116
3.07566 10.79065 10.01560 0.109685 -0.017873 0.008969
1.71230 10.94400 9.74651 -0.105803 -0.012860 -0.034781
1.03938 12.11174 10.09804 0.079878 -0.009065 0.003434
1.74397 13.19142 10.63761 -0.160501 0.105700 -0.024768
3.07325 12.99721 11.02302 0.105683 -0.010365 0.034695
3.73452 11.80019 10.73964 -0.066470 0.030284 -0.017720
1.49668 3.64668 10.05521 -0.002680 -0.015675 -0.007736
0.09377 3.06877 10.20763 -0.024187 -0.053127 -0.039511
12.63335 3.59430 9.21910 0.127187 0.008525 0.011297
13.03394 4.30907 8.14194 -0.035669 0.004401 -0.003957
0.90637 4.53202 7.86624 0.007623 0.060133 -0.117226
1.86580 4.18941 8.75483 -0.118173 -0.075775 0.125686
11.13625 5.87012 7.92833 -0.011156 -0.001877 0.071994
10.92684 6.99636 7.01298 -0.014728 0.014100 0.022005
11.57349 6.71235 5.80177 -0.015325 0.031739 -0.009401
12.36336 5.47004 5.99182 0.134747 -0.085542 -0.092049
11.44749 7.53987 4.68754 0.025827 -0.048016 -0.012556
10.68591 8.68415 4.90208 -0.015362 0.025546 -0.013150
10.16169 9.01608 6.15317 -0.004849 -0.035271 0.020461
10.24009 8.17817 7.25397 -0.007841 0.009195 0.010993
9.38212 10.26288 6.02789 -0.038430 0.043601 0.047917
10.15095 9.66794 3.92383 0.005722 0.002698 -0.066351
8.65869 11.69583 4.14446 0.036985 0.001436 0.056763
7.86090 11.58394 3.00199 0.003257 -0.056017 -0.024861
7.06353 12.65266 2.59211 -0.012974 0.053155 0.013536
7.06503 0.37022 3.33876 -0.002070 -0.035521 -0.023404
7.90775 0.49500 4.44897 0.002098 0.054306 0.037253
8.70488 12.90755 4.84798 0.006355 -0.047519 -0.014278
5.60928 1.72985 1.94355 0.089329 -0.060330 0.061667
4.41973 2.45465 2.04847 -0.078795 0.047901 0.033068
3.77485 2.86632 0.88371 0.061156 -0.035545 0.013841
4.30317 2.54797 13.09913 -0.114525 0.066351 -0.005244
5.48754 1.81980 13.01867 0.094062 -0.060588 -0.029951
6.16197 1.41660 0.69976 -0.023483 0.005535 0.026400
12.12546 6.88544 10.95360 0.025348 0.014855 0.013516
3.41261 8.48974 1.83327 0.005685 0.027866 0.052451
6.21488 2.14786 8.83317 0.047255 0.009073 0.063547
8.44496 7.44478 12.36185 0.002417 -0.031662 -0.014690
13.45419 13.01461 4.39360 0.004515 0.027395 0.028870
12.34255 1.05214 10.90420 0.148274 0.073889 0.011239
6.75410 5.62768 4.89660 -0.006934 0.050653 0.054984
3.78575 9.66828 9.48068 0.047347 -0.002185 -0.033301
12.11090 5.03734 7.33738 -0.018909 0.052383 0.007621
9.35800 10.57779 4.66499 -0.012853 0.023035 0.013368
3.80719 11.09763 6.71746 -0.007869 -0.030193 -0.001324
12.23802 4.87176 12.11376 0.008514 -0.009758 0.015168
12.59487 8.98607 10.07363 0.019310 -0.005281 0.009485
3.11410 6.24119 2.44006 -0.012835 0.005805 -0.012092
3.33847 10.49023 0.60452 -0.020193 -0.014651 -0.014241
12.31267 11.47169 12.63985 0.044201 0.054833 0.054162
7.80135 1.04924 10.17997 -0.068468 0.099025 -0.039633
4.82479 3.82361 7.98109 0.067396 -0.005684 0.082775
9.80339 5.74521 13.27531 -0.109795 0.024573 -0.084799
6.52219 8.41828 11.40324 0.099533 -0.087399 0.023239
10.98400 2.77411 2.61534 0.098201 -0.047746 -0.083121
12.00907 11.28802 5.04878 0.037654 0.076868 0.017148
1.50678 1.26907 4.57927 -0.135571 -0.126789 0.084089
10.41051 13.31811 10.30905 0.062476 0.028771 -0.034421
2.26016 3.71781 11.02487 -0.017373 -0.012390 -0.012226
1.23455 1.01152 10.83895 0.044943 -0.092102 0.024956
4.73818 4.43141 5.11737 0.110570 0.150028 0.042547
8.21644 7.44018 4.87813 -0.140653 -0.056222 0.077010
2.04833 8.10221 9.15102 0.136132 0.026681 -0.029517
5.96188 10.59535 9.38914 -0.156487 -0.122754 -0.045295
6.23302 1.43969 3.14814 -0.039243 0.030032 -0.056025
10.57883 5.66427 9.00582 0.041781 -0.011064 -0.028804
13.11859 4.90795 5.21551 -0.082598 0.061574 0.056156
8.82406 10.88036 6.93283 0.021312 -0.038771 -0.041193
10.29317 9.68660 2.71566 0.000804 0.003122 0.025228
1.35642 9.91306 11.91800 -0.009303 -0.026434 0.004168
1.04766 5.26799 0.46662 0.005322 0.032791 -0.009620
5.25198 10.36011 2.41376 -0.009732 -0.010865 -0.003554
5.40838 11.62099 4.54504 -0.000958 -0.005518 0.008310
2.23110 9.21220 6.18757 0.002733 0.010163 0.012945
2.08695 7.94002 4.05838 0.002859 0.006871 -0.005302
6.52444 11.56881 6.70195 -0.027385 -0.008326 -0.003395
7.54584 0.08798 7.70615 0.006216 -0.000295 0.008097
3.63164 1.72392 8.49563 0.037991 0.000414 0.001968
2.60399 13.15038 7.49498 0.011027 0.006486 -0.000628
5.40116 6.19106 9.69205 0.019583 0.014705 0.015358
8.97806 3.30208 11.85501 -0.009743 -0.016952 -0.009346
10.34020 7.69520 0.77637 -0.002723 0.008439 -0.011167
12.08773 9.43036 0.84421 -0.015781 -0.015700 0.001148
10.19555 11.48420 11.04249 0.014206 0.001063 -0.000047
8.45173 9.74126 10.94117 0.014484 0.016090 -0.011437
1.24664 11.84746 0.10512 -0.024709 -0.009842 -0.013787
1.80950 12.53628 2.42112 -0.006762 0.002835 0.009996
11.13878 13.06636 3.24728 0.028674 0.002085 0.013920
10.57853 12.27798 0.97897 0.008249 -0.001850 -0.005790
1.47809 1.83199 7.60928 -0.004306 -0.006054 0.013256
10.98475 12.22681 7.70647 0.005193 -0.002961 -0.013647
9.86355 1.11647 11.94089 0.030801 -0.004036 -0.012253
9.21861 1.89228 0.71022 -0.002279 0.002377 0.006684
13.34664 2.68096 1.64164 -0.024232 0.005545 0.020647
0.47929 1.85665 12.88709 -0.007558 -0.005593 -0.002583
9.01564 4.06776 1.18449 -0.007893 0.004044 0.012813
7.09582 5.24251 2.23021 0.018273 -0.013869 -0.011571
8.54117 4.13938 6.12523 0.003712 -0.003718 -0.015385
10.44515 2.90532 5.07011 -0.012487 0.010629 0.014606
7.29592 9.09972 7.22170 -0.038315 0.004117 0.024499
3.17041 6.15702 7.16633 0.028916 -0.011219 -0.025594
1.13406 10.14481 9.28966 0.024043 -0.018013 -0.003030
13.50822 12.13542 9.93840 -0.013026 -0.007036 -0.007449
3.60614 0.32686 11.53827 -0.030201 0.005156 -0.010467
4.77515 11.68225 11.03043 -0.011885 0.004174 -0.003389
13.29736 3.36707 11.21600 0.012601 0.010456 0.019281
11.57768 3.42805 9.42105 -0.047251 -0.011587 0.018308
1.18242 5.00952 6.92460 -0.035336 -0.007905 0.012218
2.91724 4.40281 8.57955 0.069374 0.015752 -0.042261
11.88556 7.28941 3.71999 -0.022620 0.018632 0.012480
9.78679 8.42438 8.21554 0.015204 -0.020690 -0.019717
7.84042 10.64533 2.44789 -0.006595 0.008506 0.005100
6.40639 12.53838 1.73131 0.005481 -0.014715 -0.004292
7.89415 1.43134 5.00425 -0.000021 -0.009746 -0.013381
9.33875 13.00162 5.72821 -0.017770 0.010840 -0.012835
4.02714 2.70267 3.03638 0.028214 -0.012289 -0.005086
2.85299 3.44555 0.96009 0.016877 -0.001517 0.010087
5.90885 1.54273 12.05168 -0.016220 0.010112 -0.002439
7.09974 0.86813 0.62345 0.002924 -0.000599 -0.011132
11.33886 6.63428 10.34612 0.007481 -0.002810 0.002491
3.78185 2.87457 12.20036 0.014337 -0.016875 0.005597
-----------------------------------------------------------------------------------
total drift: -0.012934 -0.041387 0.057885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5963112956 eV
energy without entropy= -1428.6448336510 energy(sigma->0) = -1428.61248541
d Force = 0.1666508E-01[-0.172E-01, 0.506E-01] d Energy = 0.1683297E-01-0.168E-03
d Force =-0.5863130E+02[-0.588E+02,-0.584E+02] d Ewald =-0.5863124E+02-0.603E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016833 1 .order -0.016665 -0.050560 0.017230
(g-gl).g = 0.599E-01 g.g = 0.597E-01 gl.gl = 0.123E+00
g(Force) = 0.597E-01 g(Stress)= 0.000E+00 ortho =-0.218E-03
gamma = 0.48657
trial = 0.84896
opt step = 0.63555 (harmonic = 0.63318) maximal distance =0.00692130
next E = -1428.598474 (d E = -0.01900)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1777917E-02 (-0.3046707E-01)
number of electron 692.0000004 magnetization
augmentation part 29.4845897 magnetization
free energy = -0.142859809407E+04 energy without entropy= -0.142864686011E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.5028315E-03 (-0.8087635E-03)
number of electron 692.0000004 magnetization
augmentation part 29.4873473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8055
0.8055
free energy = -0.142859859690E+04 energy without entropy= -0.142864713327E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1247822E-03 (-0.3477719E-04)
number of electron 692.0000004 magnetization
augmentation part 29.4846340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
0.8927 1.6134
free energy = -0.142859847212E+04 energy without entropy= -0.142864709906E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1959904E-04 (-0.3086319E-04)
number of electron 692.0000004 magnetization
augmentation part 29.4844512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
2.1400 0.8798 0.8798
free energy = -0.142859845252E+04 energy without entropy= -0.142864706681E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3448382E-05 (-0.3098613E-05)
number of electron 692.0000004 magnetization
augmentation part 29.4844512 magnetization
free energy = -0.142859844908E+04 energy without entropy= -0.142864710474E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1592 2 -55.2463 3 -55.2656 4 -57.1818 5 -55.1059
6 -55.3103 7 -55.3258 8 -55.2103 9 -57.2463 10 -57.2677
11 -55.3634 12 -54.4460 13 -54.3253 14 -55.8742 15 -54.3812
16 -54.4975 17 -55.6928 18 -54.2753 19 -54.3743 20 -55.4204
21 -54.4258 22 -54.2666 23 -57.4329 24 -55.5466 25 -55.5423
26 -57.4700 27 -55.4476 28 -55.5539 29 -55.5173 30 -55.3684
31 -57.4050 32 -57.4590 33 -55.3356 34 -54.1349 35 -54.0859
36 -55.4446 37 -53.8957 38 -54.1602 39 -55.5978 40 -54.1725
41 -54.3366 42 -55.2828 43 -54.2937 44 -54.1527 45 -57.3153
46 -55.3463 47 -55.4296 48 -57.3127 49 -55.2977 50 -55.4993
51 -55.2688 52 -55.2179 53 -56.9521 54 -57.5100 55 -55.3959
56 -54.2286 57 -54.3167 58 -55.7225 59 -54.2069 60 -54.3006
61 -55.9946 62 -54.3948 63 -54.5742 64 -55.4208 65 -54.6792
66 -54.5224 67 -57.2294 68 -55.4111 69 -55.4109 70 -57.2913
71 -55.2540 72 -55.3570 73 -55.4005 74 -55.3334 75 -57.3344
76 -57.1934 77 -55.3425 78 -54.2001 79 -54.2529 80 -55.7774
81 -54.1693 82 -54.2205 83 -56.4656 84 -55.0434 85 -55.0398
86 -56.0589 87 -55.1980 88 -54.6407 89 -57.8790 90 -55.6099
91 -55.6167 92 -57.7211 93 -55.4248 94 -55.4522 95 -55.4341
96 -55.4133 97 -57.3579 98 -57.3013 99 -55.4636 100 -54.5582
101 -54.4465 102 -55.8772 103 -54.3279 104 -54.5367 105 -55.4823
106 -53.8131 107 -53.8741 108 -53.6782 109 -54.0022 110 -54.0684
111 -70.2842 112 -70.6166 113 -70.9154 114 -70.8787 115 -70.7025
116 -70.5748 117 -70.6057 118 -70.7138 119 -71.1919 120 -70.8058
121 -77.2532 122 -75.8473 123 -75.8209 124 -75.9441 125 -76.0008
126 -76.8573 127 -76.1011 128 -76.1811 129 -76.1381 130 -76.1553
131 -77.3013 132 -76.0878 133 -75.9402 134 -75.5276 135 -75.7693
136 -77.1939 137 -75.8504 138 -76.0160 139 -76.0103 140 -75.8930
141 -77.1306 142 -76.6977 143 -76.4361 144 -76.0685 145 -75.9868
146 -37.9533 147 -38.0983 148 -37.6236 149 -37.6375 150 -37.7596
151 -37.7695 152 -37.4867 153 -37.5195 154 -37.7442 155 -37.6584
156 -38.4126 157 -38.2243 158 -37.2768 159 -37.4160 160 -36.9557
161 -37.2896 162 -37.3526 163 -37.4438 164 -37.5889 165 -37.4565
166 -38.2967 167 -38.1259 168 -37.2568 169 -37.7383 170 -37.4270
171 -37.4566 172 -37.6154 173 -37.7248 174 -38.0256 175 -37.8679
176 -38.1747 177 -38.2654 178 -37.2805 179 -37.6978 180 -37.3863
181 -37.2245 182 -37.8797 183 -38.1281 184 -38.1727 185 -37.7717
186 -38.3295 187 -38.3647 188 -37.7057 189 -37.7547 190 -37.5985
191 -37.8197 192 -36.8918 193 -37.0590 194 -37.3472 195 -37.5918
196 -39.8628 197 -36.8289
E-fermi : -0.4077 XC(G=0): -7.3497 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9769 2.00000
2 -22.6433 2.00000
3 -22.6406 2.00000
4 -22.6103 2.00000
5 -22.5991 2.00000
6 -22.5578 2.00000
7 -22.5353 2.00000
8 -22.5255 2.00000
9 -22.4492 2.00000
10 -22.4314 2.00000
11 -22.3922 2.00000
12 -22.3773 2.00000
13 -22.3370 2.00000
14 -22.2559 2.00000
15 -22.2263 2.00000
16 -22.0848 2.00000
17 -22.0680 2.00000
18 -21.9732 2.00000
19 -21.9097 2.00000
20 -21.8907 2.00000
21 -21.8641 2.00000
22 -21.8374 2.00000
23 -21.7871 2.00000
24 -21.7441 2.00000
25 -21.5012 2.00000
26 -20.2632 2.00000
27 -19.9408 2.00000
28 -19.8734 2.00000
29 -19.8664 2.00000
30 -19.7660 2.00000
31 -19.7246 2.00000
32 -19.7176 2.00000
33 -19.6816 2.00000
34 -19.6426 2.00000
35 -19.3804 2.00000
36 -18.1596 2.00000
37 -18.1002 2.00000
38 -17.9751 2.00000
39 -17.9304 2.00000
40 -17.7394 2.00000
41 -17.2753 2.00000
42 -17.1302 2.00000
43 -17.1146 2.00000
44 -16.9717 2.00000
45 -16.9039 2.00000
46 -16.8462 2.00000
47 -16.7725 2.00000
48 -16.6917 2.00000
49 -16.5925 2.00000
50 -16.4095 2.00000
51 -16.0174 2.00000
52 -15.9531 2.00000
53 -15.8610 2.00000
54 -15.7544 2.00000
55 -15.6163 2.00000
56 -15.3579 2.00000
57 -15.2695 2.00000
58 -15.2503 2.00000
59 -15.0657 2.00000
60 -14.9973 2.00000
61 -14.9807 2.00000
62 -14.7818 2.00000
63 -14.7483 2.00000
64 -14.7189 2.00000
65 -14.4241 2.00000
66 -14.3342 2.00000
67 -14.2869 2.00000
68 -14.2230 2.00000
69 -14.1957 2.00000
70 -14.1757 2.00000
71 -14.0877 2.00000
72 -14.0387 2.00000
73 -13.9954 2.00000
74 -13.9782 2.00000
75 -13.9288 2.00000
76 -13.8674 2.00000
77 -13.7132 2.00000
78 -13.6518 2.00000
79 -13.4925 2.00000
80 -13.3900 2.00000
81 -13.0382 2.00000
82 -12.9166 2.00000
83 -12.8784 2.00000
84 -12.7778 2.00000
85 -12.6607 2.00000
86 -12.5547 2.00000
87 -12.5411 2.00000
88 -12.5038 2.00000
89 -12.4479 2.00000
90 -12.2878 2.00000
91 -12.1658 2.00000
92 -11.9944 2.00000
93 -11.9560 2.00000
94 -11.7362 2.00000
95 -11.6935 2.00000
96 -11.6177 2.00000
97 -11.4553 2.00000
98 -11.4468 2.00000
99 -11.3195 2.00000
100 -11.2030 2.00000
101 -11.1671 2.00000
102 -11.0690 2.00000
103 -11.0385 2.00000
104 -10.9913 2.00000
105 -10.9713 2.00000
106 -10.8936 2.00000
107 -10.8343 2.00000
108 -10.6870 2.00000
109 -10.6491 2.00000
110 -10.5689 2.00000
111 -10.5426 2.00000
112 -10.5323 2.00000
113 -10.4204 2.00000
114 -10.3794 2.00000
115 -10.3356 2.00000
116 -10.2677 2.00000
117 -10.2661 2.00000
118 -10.1983 2.00000
119 -10.1858 2.00000
120 -10.0970 2.00000
121 -10.0552 2.00000
122 -10.0029 2.00000
123 -9.9186 2.00000
124 -9.8003 2.00000
125 -9.7131 2.00000
126 -9.5717 2.00000
127 -9.4718 2.00000
128 -9.4167 2.00000
129 -9.3278 2.00000
130 -9.2180 2.00000
131 -9.1761 2.00000
132 -9.1143 2.00000
133 -9.0958 2.00000
134 -9.0429 2.00000
135 -8.9463 2.00000
136 -8.8577 2.00000
137 -8.8119 2.00000
138 -8.7976 2.00000
139 -8.7847 2.00000
140 -8.7062 2.00000
141 -8.6955 2.00000
142 -8.4658 2.00000
143 -8.4046 2.00000
144 -8.3434 2.00000
145 -8.2803 2.00000
146 -8.1375 2.00000
147 -8.1016 2.00000
148 -8.0773 2.00000
149 -8.0025 2.00000
150 -7.9002 2.00000
151 -7.8536 2.00000
152 -7.8368 2.00000
153 -7.7875 2.00000
154 -7.7762 2.00000
155 -7.7078 2.00000
156 -7.6632 2.00000
157 -7.6191 2.00000
158 -7.5676 2.00000
159 -7.5231 2.00000
160 -7.4175 2.00000
161 -7.3850 2.00000
162 -7.3391 2.00000
163 -7.2942 2.00000
164 -7.2108 2.00000
165 -7.1925 2.00000
166 -7.1568 2.00000
167 -7.1381 2.00000
168 -7.1207 2.00000
169 -7.1143 2.00000
170 -7.0963 2.00000
171 -7.0525 2.00000
172 -7.0285 2.00000
173 -7.0227 2.00000
174 -7.0026 2.00000
175 -6.9609 2.00000
176 -6.9313 2.00000
177 -6.9093 2.00000
178 -6.8837 2.00000
179 -6.8517 2.00000
180 -6.8146 2.00000
181 -6.8071 2.00000
182 -6.7918 2.00000
183 -6.7464 2.00000
184 -6.7327 2.00000
185 -6.6855 2.00000
186 -6.6835 2.00000
187 -6.6622 2.00000
188 -6.6314 2.00000
189 -6.5859 2.00000
190 -6.5633 2.00000
191 -6.5182 2.00000
192 -6.4783 2.00000
193 -6.4534 2.00000
194 -6.4401 2.00000
195 -6.3948 2.00000
196 -6.3813 2.00000
197 -6.3754 2.00000
198 -6.3530 2.00000
199 -6.3331 2.00000
200 -6.2894 2.00000
201 -6.2704 2.00000
202 -6.2291 2.00000
203 -6.1974 2.00000
204 -6.1812 2.00000
205 -6.1448 2.00000
206 -6.1239 2.00000
207 -6.1041 2.00000
208 -6.0948 2.00000
209 -6.0503 2.00000
210 -6.0201 2.00000
211 -6.0034 2.00000
212 -5.9896 2.00000
213 -5.9527 2.00000
214 -5.9433 2.00000
215 -5.9173 2.00000
216 -5.9062 2.00000
217 -5.8871 2.00000
218 -5.8656 2.00000
219 -5.8508 2.00000
220 -5.8221 2.00000
221 -5.7925 2.00000
222 -5.7663 2.00000
223 -5.7558 2.00000
224 -5.7124 2.00000
225 -5.6932 2.00000
226 -5.6777 2.00000
227 -5.6341 2.00000
228 -5.6176 2.00000
229 -5.5709 2.00000
230 -5.5456 2.00000
231 -5.5268 2.00000
232 -5.5196 2.00000
233 -5.5107 2.00000
234 -5.4588 2.00000
235 -5.4472 2.00000
236 -5.3977 2.00000
237 -5.3723 2.00000
238 -5.3509 2.00000
239 -5.3181 2.00000
240 -5.3036 2.00000
241 -5.2782 2.00000
242 -5.2480 2.00000
243 -5.2351 2.00000
244 -5.2069 2.00000
245 -5.1887 2.00000
246 -5.1765 2.00000
247 -5.1148 2.00000
248 -5.0995 2.00000
249 -5.0922 2.00000
250 -5.0710 2.00000
251 -5.0540 2.00000
252 -5.0068 2.00000
253 -4.9760 2.00000
254 -4.9622 2.00000
255 -4.9323 2.00000
256 -4.9162 2.00000
257 -4.8481 2.00000
258 -4.8410 2.00000
259 -4.8183 2.00000
260 -4.7828 2.00000
261 -4.7622 2.00000
262 -4.7363 2.00000
263 -4.6927 2.00000
264 -4.6380 2.00000
265 -4.6284 2.00000
266 -4.5607 2.00000
267 -4.4887 2.00000
268 -4.3972 2.00000
269 -4.3442 2.00000
270 -4.3198 2.00000
271 -4.2953 2.00000
272 -4.1470 2.00000
273 -4.1448 2.00000
274 -4.1146 2.00000
275 -4.0828 2.00000
276 -3.9971 2.00000
277 -3.9952 2.00000
278 -3.8679 2.00000
279 -3.8103 2.00000
280 -3.7111 2.00000
281 -3.6113 2.00000
282 -3.5596 2.00000
283 -3.4582 2.00000
284 -3.4434 2.00000
285 -3.4318 2.00000
286 -3.4136 2.00000
287 -3.2742 2.00000
288 -3.1329 2.00000
289 -3.0609 2.00000
290 -2.9872 2.00000
291 -2.9305 2.00000
292 -2.9001 2.00000
293 -2.8712 2.00000
294 -2.8669 2.00000
295 -2.8473 2.00000
296 -2.8102 2.00000
297 -2.7830 2.00000
298 -2.7559 2.00000
299 -2.7428 2.00000
300 -2.6819 2.00000
301 -2.6330 2.00000
302 -2.6277 2.00000
303 -2.6026 2.00000
304 -2.5604 2.00000
305 -2.5158 2.00000
306 -2.4912 2.00000
307 -2.4743 2.00000
308 -2.3885 2.00000
309 -2.3736 2.00000
310 -2.3717 2.00000
311 -2.3568 2.00000
312 -2.3227 2.00000
313 -2.2952 2.00000
314 -2.2884 2.00000
315 -2.2367 2.00000
316 -2.2217 2.00000
317 -2.1869 2.00000
318 -2.0748 2.00000
319 -1.9886 2.00000
320 -1.9362 2.00000
321 -1.9019 2.00000
322 -1.8615 2.00000
323 -1.8489 2.00000
324 -1.8159 2.00000
325 -1.8047 2.00000
326 -1.7911 2.00000
327 -1.7737 2.00000
328 -1.7454 2.00000
329 -1.6925 2.00000
330 -1.6471 2.00000
331 -1.6418 2.00000
332 -1.5685 2.00000
333 -1.5548 2.00000
334 -1.5074 2.00000
335 -1.5032 2.00000
336 -1.4760 2.00000
337 -1.4586 2.00000
338 -1.4149 2.00000
339 -1.3976 2.00000
340 -1.3206 2.00000
341 -1.2132 2.00000
342 -0.9086 2.00227
343 -0.7350 2.04279
344 -0.6569 2.07078
345 -0.5663 1.97659
346 -0.5443 1.90758
347 0.4903 -0.00000
348 0.5890 -0.00000
349 0.7868 -0.00000
350 0.8449 -0.00000
351 1.0226 -0.00000
352 1.1538 -0.00000
353 1.5995 -0.00000
354 1.6141 -0.00000
355 1.7629 -0.00000
356 1.7893 -0.00000
357 1.8451 -0.00000
358 1.9073 -0.00000
359 1.9248 -0.00000
360 2.1093 -0.00000
361 2.1722 -0.00000
362 2.6757 -0.00000
363 2.9224 -0.00000
364 3.0126 -0.00000
365 3.0223 -0.00000
366 3.0737 -0.00000
367 3.1592 -0.00000
368 3.1887 -0.00000
369 3.2151 -0.00000
370 3.2986 -0.00000
371 3.3079 -0.00000
372 3.3477 -0.00000
373 3.3771 -0.00000
374 3.4687 -0.00000
375 3.5320 -0.00000
376 3.5387 -0.00000
377 3.5846 -0.00000
378 3.6027 -0.00000
379 3.6856 -0.00000
380 3.7725 -0.00000
381 3.8110 -0.00000
382 3.9828 -0.00000
383 4.0668 -0.00000
384 4.1692 -0.00000
385 4.3936 -0.00000
386 4.5577 -0.00000
387 4.5892 -0.00000
388 4.6219 -0.00000
389 4.6408 -0.00000
390 4.6599 -0.00000
391 4.7180 -0.00000
392 4.7520 -0.00000
393 4.7924 -0.00000
394 4.8115 -0.00000
395 4.8648 -0.00000
396 4.9318 0.00000
397 4.9498 0.00000
398 4.9733 0.00000
399 4.9974 0.00000
400 5.0244 0.00000
401 5.0375 0.00000
402 5.0854 0.00000
403 5.0969 0.00000
404 5.1288 0.00000
405 5.2147 0.00000
406 5.2386 0.00000
407 5.3636 0.00000
408 5.4132 0.00000
409 5.4582 0.00000
410 5.5255 0.00000
411 5.6011 0.00000
412 5.6567 0.00000
413 5.6980 0.00000
414 5.7923 0.00000
415 5.8703 0.00000
416 5.9348 0.00000
417 5.9804 0.00000
418 6.0744 0.00000
419 6.1425 0.00000
420 6.1641 0.00000
421 6.2072 0.00000
422 6.2657 0.00000
423 6.3149 0.00000
424 6.3527 0.00000
425 6.3566 0.00000
426 6.4227 0.00000
427 6.5046 0.00000
428 6.5520 0.00000
429 6.5857 0.00000
430 6.6621 0.00000
431 6.6896 0.00000
432 6.7102 0.00000
433 6.7220 0.00000
434 6.7698 0.00000
435 6.7850 0.00000
436 6.8403 0.00000
437 6.8745 0.00000
438 6.9014 0.00000
439 6.9280 0.00000
440 6.9849 0.00000
441 6.9952 0.00000
442 7.0238 0.00000
443 7.0678 0.00000
444 7.1199 0.00000
445 7.1310 0.00000
446 7.1649 0.00000
447 7.1858 0.00000
448 7.2203 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.585 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.116 -4.352 -0.453 -0.032 -0.318 -0.105 -0.003 -0.071
-4.352 2.229 0.286 0.052 0.243 0.067 0.003 0.046
-0.453 0.286 1.883 -0.201 0.247 0.203 -0.039 0.035
-0.032 0.052 -0.201 1.396 0.206 -0.039 0.118 0.027
-0.318 0.243 0.247 0.206 1.529 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3744.64797 86.25774 -2979.77518 -204.81016 2262.73954 1114.15990
Hartree 6022.93337 9668.68974 6532.03360 -324.56490 1157.55729 206.15560
E(xc) -2771.60695 -2773.80175 -2771.58001 0.97898 5.79140 4.87325
Local -10903.86171-18480.43809-12244.30604 555.87605 -3349.47849 -1241.46403
n-local -1258.60086 -1257.79208 -1256.89399 -8.10699 -0.01726 -5.09217
augment 137.01049 139.43814 140.88415 -0.37399 2.27787 0.26428
Kinetic 11597.55687 11703.46860 11662.69134 -16.98004 -80.84708 -75.28308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.4023823 -18.3633222 -21.1317455 2.0189620 -1.9767341 3.6137467
in kB -16.5670310 -11.9762675 -13.7817893 1.3167350 -1.2891947 2.3568283
external PRESSURE = -14.1083626 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.487E+02 -.136E+02 -.768E+02 0.523E+02 0.147E+02 0.791E+02 -.355E+01 -.113E+01 -.225E+01 -.144E-02 -.673E-03 -.349E-03
-.553E+02 0.704E+02 -.959E+02 0.559E+02 -.710E+02 0.965E+02 -.506E+00 0.677E+00 -.572E+00 -.140E-03 -.135E-03 0.459E-04
-.517E+02 -.258E+02 -.183E+02 0.524E+02 0.268E+02 0.181E+02 -.611E+00 -.105E+01 0.222E+00 -.462E-03 0.112E-02 -.288E-03
-.301E+02 -.341E+01 -.355E+01 0.336E+02 0.426E+01 0.619E+01 -.355E+01 -.835E+00 -.263E+01 -.154E-02 0.129E-02 -.677E-03
-.540E+02 -.758E+02 -.483E+01 0.542E+02 0.792E+02 0.317E+01 -.165E+00 -.335E+01 0.165E+01 -.725E-03 0.812E-03 -.115E-03
-.590E+02 -.867E+01 0.208E+01 0.584E+02 0.915E+01 -.320E+01 0.523E+00 -.501E+00 0.113E+01 0.270E-04 0.864E-03 -.154E-03
-.393E+02 0.109E+03 -.437E+02 0.389E+02 -.110E+03 0.434E+02 0.445E+00 0.108E+01 0.256E+00 0.112E-03 -.249E-03 0.387E-03
-.353E+02 0.148E+03 -.124E+03 0.350E+02 -.151E+03 0.126E+03 0.240E+00 0.288E+01 -.116E+01 -.201E-03 -.798E-03 0.286E-03
-.908E+01 0.696E+02 0.271E+02 0.654E+01 -.704E+02 -.305E+02 0.252E+01 0.783E+00 0.345E+01 0.338E-03 -.635E-04 0.849E-03
-.435E+02 0.226E+02 0.227E+02 0.406E+02 -.245E+02 -.256E+02 0.289E+01 0.193E+01 0.285E+01 0.359E-03 0.397E-03 0.953E-04
-.335E+02 0.232E+02 0.867E+01 0.348E+02 -.207E+02 -.317E+01 -.133E+01 -.252E+01 -.558E+01 -.537E-03 -.164E-02 -.212E-02
-.977E+02 -.438E+02 0.116E+03 0.992E+02 0.445E+02 -.118E+03 -.153E+01 -.694E+00 0.129E+01 0.574E-03 -.829E-03 -.169E-02
-.617E+02 -.904E+02 0.924E+02 0.636E+02 0.918E+02 -.930E+02 -.196E+01 -.148E+01 0.564E+00 0.651E-03 -.322E-03 -.334E-03
0.364E+02 -.323E+01 0.101E+03 -.365E+02 0.319E-01 -.108E+03 0.125E+00 0.325E+01 0.674E+01 -.903E-03 0.153E-04 0.199E-02
0.148E+03 0.609E+02 -.554E+01 -.149E+03 -.615E+02 0.657E+01 0.136E+01 0.621E+00 -.107E+01 -.199E-02 -.142E-02 0.107E-02
0.129E+03 0.998E+02 0.425E+01 -.131E+03 -.101E+03 -.422E+01 0.148E+01 0.920E+00 0.224E-02 -.169E-02 -.190E-02 -.101E-03
-.134E+02 -.719E+02 0.705E+02 0.169E+02 0.784E+02 -.688E+02 -.363E+01 -.655E+01 -.172E+01 -.198E-02 -.267E-02 -.331E-03
-.104E+03 0.104E+02 0.627E+02 0.106E+03 -.120E+02 -.630E+02 -.190E+01 0.162E+01 0.282E+00 0.365E-02 -.266E-02 0.438E-03
-.140E+03 -.164E+02 0.236E+02 0.142E+03 0.160E+02 -.239E+02 -.231E+01 0.399E+00 0.334E+00 0.491E-02 -.372E-04 0.148E-02
-.254E+02 -.265E+01 0.362E+02 0.230E+02 -.269E+01 -.393E+02 0.257E+01 0.538E+01 0.316E+01 0.215E-02 0.243E-02 0.148E-02
0.633E+02 -.842E+02 0.125E+02 -.648E+02 0.851E+02 -.118E+02 0.140E+01 -.843E+00 -.722E+00 -.298E-02 0.318E-02 0.916E-03
0.930E+02 -.604E+02 0.640E+02 -.949E+02 0.605E+02 -.640E+02 0.205E+01 -.446E-01 0.730E-01 -.407E-02 0.915E-03 -.577E-04
-.342E+02 -.159E+02 -.257E+02 0.352E+02 0.194E+02 0.280E+02 -.909E+00 -.356E+01 -.232E+01 0.287E-02 -.212E-02 0.562E-03
-.431E+02 0.292E+02 -.466E+02 0.441E+02 -.291E+02 0.476E+02 -.949E+00 -.713E-01 -.922E+00 0.183E-02 -.193E-02 -.649E-03
0.353E+02 -.468E+02 -.111E+02 -.358E+02 0.479E+02 0.114E+02 0.481E+00 -.110E+01 -.334E+00 -.114E-02 0.451E-03 -.179E-02
-.286E+02 -.317E+02 -.225E+02 0.301E+02 0.346E+02 0.254E+02 -.156E+01 -.296E+01 -.296E+01 -.194E-02 0.183E-02 -.181E-02
0.107E+03 -.649E+02 -.297E+01 -.109E+03 0.667E+02 0.170E+01 0.233E+01 -.182E+01 0.127E+01 -.106E-02 0.178E-02 -.773E-03
0.986E+02 -.192E+02 -.287E+02 -.995E+02 0.192E+02 0.280E+02 0.894E+00 0.451E-01 0.771E+00 -.152E-03 0.293E-02 -.786E-04
0.286E+02 0.531E+02 -.657E+02 -.282E+02 -.544E+02 0.656E+02 -.400E+00 0.124E+01 0.117E+00 0.241E-02 0.110E-02 0.908E-03
-.478E+02 0.838E+02 -.772E+02 0.503E+02 -.859E+02 0.789E+02 -.248E+01 0.217E+01 -.166E+01 0.259E-02 -.739E-03 0.176E-03
0.826E+02 0.265E+02 -.412E+02 -.846E+02 -.295E+02 0.388E+02 0.206E+01 0.298E+01 0.248E+01 0.256E-02 0.461E-03 0.123E-02
0.644E+02 0.171E+02 -.501E+02 -.657E+02 -.208E+02 0.483E+02 0.125E+01 0.376E+01 0.173E+01 -.810E-03 0.279E-02 -.467E-03
0.790E+02 -.551E+02 -.585E+02 -.749E+02 0.606E+02 0.593E+02 -.421E+01 -.547E+01 -.867E+00 -.297E-03 0.234E-03 -.723E-03
0.264E+02 0.603E+02 -.141E+03 -.260E+02 -.616E+02 0.144E+03 -.438E+00 0.130E+01 -.251E+01 -.520E-03 0.802E-04 -.633E-03
-.406E+02 0.550E+02 -.125E+03 0.417E+02 -.554E+02 0.127E+03 -.107E+01 0.481E+00 -.149E+01 0.904E-03 0.212E-02 -.110E-02
0.706E+02 0.120E+02 -.249E+01 -.760E+02 -.167E+02 0.230E+01 0.539E+01 0.467E+01 0.232E+00 0.258E-02 0.227E-02 0.501E-04
0.117E+03 -.864E+02 0.774E+02 -.117E+03 0.891E+02 -.796E+02 0.627E+00 -.258E+01 0.213E+01 0.151E-02 0.959E-03 0.414E-03
0.135E+03 -.805E+02 0.656E+02 -.136E+03 0.814E+02 -.676E+02 0.107E+01 -.995E+00 0.207E+01 -.480E-03 -.745E-03 -.177E-03
-.428E+02 -.830E+01 -.538E+02 0.445E+02 0.105E+02 0.601E+02 -.171E+01 -.226E+01 -.640E+01 -.181E-02 -.276E-02 -.572E-02
-.163E+03 0.338E+01 0.300E+01 0.165E+03 -.401E+01 -.410E+01 -.202E+01 0.652E+00 0.117E+01 -.119E-02 -.159E-02 -.233E-02
-.189E+03 -.176E+02 -.241E+02 0.192E+03 0.172E+02 0.241E+02 -.224E+01 0.365E+00 -.180E+00 0.291E-03 -.493E-03 0.979E-04
-.766E+02 -.294E+02 0.196E+02 0.760E+02 0.284E+02 -.260E+02 0.726E+00 0.992E+00 0.655E+01 0.983E-03 0.377E-03 0.161E-02
0.806E+02 -.501E+02 -.403E+02 -.821E+02 0.506E+02 0.409E+02 0.140E+01 -.497E+00 -.687E+00 -.683E-03 -.128E-03 0.255E-03
0.130E+03 -.973E+01 -.152E+02 -.132E+03 0.998E+01 0.149E+02 0.218E+01 -.229E+00 0.329E+00 -.889E-03 -.169E-02 -.361E-02
-.294E+02 -.739E+01 -.352E+02 0.291E+02 0.933E+01 0.391E+02 0.248E+00 -.200E+01 -.389E+01 -.969E-03 -.177E-02 -.175E-03
0.483E+02 0.301E+02 0.845E+01 -.492E+02 -.304E+02 -.748E+01 0.837E+00 0.273E+00 -.101E+01 -.103E-02 -.147E-02 -.115E-02
-.522E+02 -.606E+02 0.581E+02 0.528E+02 0.616E+02 -.577E+02 -.614E+00 -.979E+00 -.486E+00 0.125E-02 0.110E-02 -.179E-02
-.411E+02 -.481E+02 0.125E+02 0.404E+02 0.488E+02 -.842E+01 0.758E+00 -.688E+00 -.410E+01 0.124E-02 0.184E-02 -.108E-02
-.103E+03 -.787E+02 0.983E+02 0.105E+03 0.805E+02 -.984E+02 -.245E+01 -.188E+01 0.111E+00 0.120E-02 0.164E-02 -.174E-04
-.197E+02 -.175E+02 0.916E+02 0.205E+02 0.174E+02 -.922E+02 -.733E+00 0.962E-01 0.628E+00 0.201E-03 0.142E-02 0.160E-02
0.114E+03 0.451E+02 0.794E+02 -.115E+03 -.458E+02 -.798E+02 0.919E+00 0.688E+00 0.310E+00 -.226E-02 -.664E-03 0.209E-02
0.138E+03 0.835E+02 0.267E+02 -.141E+03 -.858E+02 -.264E+02 0.260E+01 0.228E+01 -.237E+00 -.253E-02 -.171E-02 0.953E-03
0.745E+02 0.295E+02 0.630E+02 -.733E+02 -.307E+02 -.666E+02 -.120E+01 0.116E+01 0.361E+01 -.223E-02 -.136E-02 0.128E-02
-.178E+02 -.440E+02 0.116E+02 0.167E+02 0.474E+02 -.162E+02 0.103E+01 -.338E+01 0.451E+01 -.346E-03 0.415E-03 0.144E-02
0.376E+02 -.163E+02 -.689E+02 -.393E+02 0.180E+02 0.746E+02 0.170E+01 -.175E+01 -.575E+01 0.546E-03 -.117E-02 -.272E-02
0.161E+03 0.209E+02 0.517E+01 -.164E+03 -.217E+02 -.665E+01 0.241E+01 0.740E+00 0.154E+01 -.106E-02 -.109E-02 -.249E-02
0.157E+03 0.154E+02 -.277E+02 -.159E+03 -.160E+02 0.274E+02 0.159E+01 0.586E+00 0.207E+00 -.989E-03 -.836E-04 -.886E-03
-.159E+02 -.385E+02 -.267E+02 0.176E+02 0.367E+02 0.195E+02 -.180E+01 0.182E+01 0.729E+01 -.369E-03 0.122E-02 0.318E-02
-.151E+03 -.870E+02 -.125E+03 0.153E+03 0.877E+02 0.126E+03 -.171E+01 -.724E+00 -.890E+00 0.120E-02 0.618E-03 0.681E-03
-.145E+03 -.397E+02 -.994E+02 0.147E+03 0.395E+02 0.998E+02 -.233E+01 0.282E+00 -.297E+00 0.114E-02 -.337E-03 -.156E-02
0.297E+01 -.256E+02 -.155E+02 -.902E+01 0.291E+02 0.180E+02 0.600E+01 -.343E+01 -.242E+01 0.398E-02 -.450E-03 -.480E-03
0.366E+02 -.371E+02 0.104E+03 -.370E+02 0.376E+02 -.107E+03 0.464E+00 -.552E+00 0.256E+01 0.168E-02 0.155E-02 -.199E-02
0.971E+02 -.619E+02 0.128E+03 -.980E+02 0.628E+02 -.129E+03 0.876E+00 -.918E+00 0.114E+01 -.149E-03 0.312E-02 -.163E-03
0.315E+02 0.406E+02 0.470E+02 -.278E+02 -.444E+02 -.501E+02 -.368E+01 0.387E+01 0.303E+01 -.317E-03 0.247E-02 0.837E-03
-.165E+02 0.499E+02 -.115E+03 0.164E+02 -.497E+02 0.116E+03 0.128E-01 -.195E+00 -.889E+00 0.707E-03 0.129E-02 0.214E-02
-.755E+02 0.540E+02 -.951E+02 0.765E+02 -.548E+02 0.962E+02 -.963E+00 0.787E+00 -.117E+01 0.266E-02 0.318E-04 0.130E-02
0.554E+02 -.132E+01 0.408E+02 -.571E+02 0.392E+01 -.381E+02 0.165E+01 -.275E+01 -.282E+01 -.238E-02 -.212E-02 -.297E-03
0.827E+02 0.510E+02 0.433E+02 -.838E+02 -.516E+02 -.429E+02 0.110E+01 0.505E+00 -.437E+00 -.105E-02 -.237E-02 -.490E-03
-.308E+02 -.232E+02 0.201E+02 0.310E+02 0.242E+02 -.194E+02 -.174E+00 -.948E+00 -.660E+00 0.329E-02 0.390E-03 -.634E-03
0.394E+02 -.110E+02 0.204E+02 -.417E+02 0.128E+02 -.173E+02 0.244E+01 -.175E+01 -.305E+01 0.346E-02 0.166E-02 -.905E-03
-.117E+03 -.446E+02 -.468E+01 0.120E+03 0.467E+02 0.459E+01 -.265E+01 -.214E+01 0.318E-01 0.348E-02 0.105E-02 0.586E-03
-.799E+02 0.191E+02 -.187E+02 0.810E+02 -.188E+02 0.183E+02 -.107E+01 -.214E+00 0.392E+00 0.227E-02 0.101E-02 0.182E-02
0.581E+02 0.928E+02 0.137E+00 -.587E+02 -.936E+02 -.904E+00 0.584E+00 0.754E+00 0.721E+00 -.241E-02 -.178E-02 0.133E-02
0.139E+03 0.971E+02 0.386E+02 -.141E+03 -.988E+02 -.388E+02 0.240E+01 0.181E+01 0.225E+00 -.289E-02 -.214E-02 0.812E-03
-.701E+01 0.761E+02 0.275E+01 0.938E+01 -.784E+02 -.543E+01 -.246E+01 0.225E+01 0.266E+01 -.340E-02 -.344E-02 0.227E-03
-.522E+02 0.440E+02 -.435E+02 0.535E+02 -.468E+02 0.406E+02 -.116E+01 0.293E+01 0.296E+01 0.478E-02 0.131E-02 0.173E-02
-.184E+02 0.110E+01 -.743E+02 0.155E+02 0.422E+01 0.764E+02 0.303E+01 -.533E+01 -.210E+01 0.975E-03 -.165E-02 0.613E-03
0.768E+02 0.655E+02 0.531E+02 -.786E+02 -.671E+02 -.545E+02 0.175E+01 0.163E+01 0.146E+01 -.293E-02 -.207E-02 -.684E-03
0.718E+02 0.624E+02 0.147E+02 -.738E+02 -.632E+02 -.151E+02 0.214E+01 0.802E+00 0.342E+00 -.414E-02 0.292E-03 0.203E-03
-.750E+02 0.319E+02 -.647E+02 0.782E+02 -.384E+02 0.634E+02 -.332E+01 0.658E+01 0.130E+01 -.335E-02 0.371E-02 0.625E-03
-.143E+03 -.664E+02 -.144E+03 0.145E+03 0.676E+02 0.145E+03 -.169E+01 -.118E+01 -.867E+00 0.534E-03 0.112E-02 0.892E-03
-.154E+03 -.245E+02 -.147E+03 0.157E+03 0.246E+02 0.148E+03 -.261E+01 -.865E-01 -.149E+01 0.282E-02 -.890E-03 0.113E-02
-.470E+02 -.547E+02 0.337E+02 0.440E+02 0.545E+02 -.376E+02 0.297E+01 0.110E+00 0.392E+01 0.665E-03 -.485E-03 0.173E-02
0.417E+00 -.707E+02 -.454E+02 0.259E+00 0.719E+02 0.474E+02 -.692E+00 -.124E+01 -.200E+01 -.490E-03 -.155E-02 0.135E-02
0.118E+03 0.233E+01 0.133E+02 -.120E+03 -.345E+01 -.125E+02 0.206E+01 0.112E+01 -.752E+00 -.146E-02 -.118E-02 0.116E-02
-.223E+02 0.754E+01 0.832E+02 0.260E+02 -.110E+02 -.795E+02 -.368E+01 0.348E+01 -.364E+01 -.102E-02 -.135E-03 -.935E-03
-.837E+02 -.707E+02 0.156E+03 0.853E+02 0.713E+02 -.157E+03 -.159E+01 -.586E+00 0.137E+01 0.717E-03 0.906E-03 -.253E-02
-.136E+03 -.556E+02 0.689E+02 0.139E+03 0.554E+02 -.690E+02 -.321E+01 0.147E+00 0.175E+00 0.190E-02 0.519E-04 0.180E-03
0.403E+02 -.229E+02 0.554E+02 -.408E+02 0.273E+02 -.579E+02 0.551E+00 -.439E+01 0.251E+01 -.150E-02 0.389E-03 0.126E-02
0.102E+02 -.265E+02 -.193E+02 -.109E+02 0.280E+02 0.193E+02 0.693E+00 -.151E+01 0.574E-01 -.722E-03 0.231E-03 0.109E-02
-.760E+02 0.737E+01 0.111E+03 0.761E+02 -.647E+01 -.112E+03 -.843E-01 -.873E+00 0.139E+01 0.494E-03 -.409E-03 -.603E-03
-.155E+02 -.258E+02 0.968E+02 0.133E+02 0.298E+02 -.984E+02 0.234E+01 -.399E+01 0.158E+01 0.103E-02 -.595E-03 -.174E-02
-.132E+03 0.538E+02 0.166E+03 0.133E+03 -.544E+02 -.169E+03 -.892E+00 0.577E+00 0.296E+01 0.554E-03 -.467E-03 -.489E-03
-.104E+03 0.534E+02 0.794E+02 0.105E+03 -.541E+02 -.801E+02 -.530E+00 0.746E+00 0.704E+00 0.537E-03 -.356E-03 -.175E-03
-.440E+02 -.335E+01 -.804E+02 0.442E+02 0.302E+01 0.812E+02 -.211E+00 0.301E+00 -.835E+00 -.217E-03 0.223E-03 0.157E-02
0.246E+02 -.376E+02 -.135E+03 -.262E+02 0.385E+02 0.138E+03 0.161E+01 -.873E+00 -.267E+01 -.394E-03 0.281E-03 0.117E-02
-.174E+02 0.207E+02 -.453E+02 0.196E+02 -.243E+02 0.464E+02 -.225E+01 0.361E+01 -.111E+01 0.105E-03 0.214E-03 0.264E-02
-.279E+02 0.703E+02 0.358E+02 0.305E+02 -.734E+02 -.335E+02 -.253E+01 0.303E+01 -.237E+01 0.102E-02 -.977E-03 -.110E-02
0.400E+02 -.327E+02 0.618E+02 -.432E+02 0.376E+02 -.641E+02 0.317E+01 -.490E+01 0.235E+01 0.252E-02 -.190E-02 0.158E-02
0.657E+02 0.829E+02 0.156E+03 -.663E+02 -.846E+02 -.157E+03 0.612E+00 0.161E+01 0.111E+01 0.103E-02 -.354E-02 -.243E-02
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.162E+03 0.990E+00 0.856E+00 0.173E+01 0.108E-02 -.438E-02 -.295E-02
0.185E+02 0.140E+02 0.304E+02 -.142E+02 -.195E+02 -.291E+02 -.432E+01 0.548E+01 -.132E+01 0.343E-02 -.355E-02 0.755E-03
-.879E+01 -.110E+03 -.655E+02 0.908E+01 0.112E+03 0.668E+02 -.307E+00 -.188E+01 -.124E+01 0.408E-02 -.452E-04 0.459E-02
-.452E+02 -.956E+02 -.715E+02 0.461E+02 0.963E+02 0.728E+02 -.918E+00 -.708E+00 -.137E+01 0.326E-02 -.217E-03 0.379E-02
0.629E+02 -.391E+01 0.312E+02 -.669E+02 0.580E+01 -.377E+02 0.405E+01 -.195E+01 0.648E+01 -.363E-03 0.509E-03 -.130E-02
0.112E+03 -.474E+02 -.872E+02 -.114E+03 0.485E+02 0.891E+02 0.186E+01 -.976E+00 -.187E+01 -.624E-02 0.438E-02 0.262E-02
0.109E+03 -.732E+02 -.424E+02 -.110E+03 0.739E+02 0.421E+02 0.102E+01 -.720E+00 0.330E+00 -.609E-02 0.378E-02 0.111E-02
0.453E+02 -.436E+02 0.306E+02 -.466E+02 0.445E+02 -.323E+02 0.123E+01 -.816E+00 0.174E+01 -.354E-02 0.214E-02 -.356E-02
-.278E+02 0.443E+02 0.588E+02 0.275E+02 -.441E+02 -.599E+02 0.335E+00 -.236E+00 0.109E+01 0.356E-02 -.200E-02 -.550E-02
-.619E+02 0.709E+02 0.538E+02 0.630E+02 -.713E+02 -.550E+02 -.109E+01 0.462E+00 0.125E+01 0.486E-02 -.263E-02 -.501E-02
0.109E+03 0.500E+01 0.640E+02 -.114E+03 -.482E+01 -.656E+02 0.492E+01 -.160E+00 0.155E+01 -.271E-02 0.484E-03 -.105E-02
-.130E+03 0.352E+02 -.895E+01 0.139E+03 -.363E+02 0.797E+01 -.837E+01 0.115E+01 0.102E+01 0.242E-03 -.412E-03 -.705E-03
-.408E+02 0.392E+02 0.495E+02 0.426E+02 -.409E+02 -.526E+02 -.177E+01 0.170E+01 0.310E+01 0.259E-02 0.207E-02 0.880E-03
0.826E+02 -.731E+02 -.120E+03 -.837E+02 0.756E+02 0.125E+03 0.109E+01 -.258E+01 -.473E+01 0.127E-02 0.153E-02 0.310E-03
-.975E+02 -.135E+02 0.726E+02 0.101E+03 0.124E+02 -.750E+02 -.358E+01 0.111E+01 0.242E+01 0.869E-03 0.678E-03 0.592E-03
0.694E+02 0.139E+01 -.739E+02 -.677E+02 -.272E+01 0.759E+02 -.162E+01 0.139E+01 -.199E+01 -.945E-04 -.719E-04 0.393E-03
0.317E+02 0.632E+02 0.117E+03 -.335E+02 -.650E+02 -.120E+03 0.173E+01 0.182E+01 0.364E+01 0.809E-03 0.185E-02 -.408E-03
-.130E+01 0.205E+02 -.136E+03 0.177E+01 -.209E+02 0.141E+03 -.452E+00 0.400E+00 -.549E+01 0.144E-02 -.223E-02 0.143E-02
0.952E+01 0.885E+02 0.817E+02 -.124E+02 -.953E+02 -.839E+02 0.291E+01 0.683E+01 0.222E+01 -.161E-02 -.257E-04 -.130E-02
0.657E+02 -.287E+02 0.683E+02 -.669E+02 0.294E+02 -.701E+02 0.112E+01 -.645E+00 0.181E+01 0.174E-02 -.185E-02 0.228E-02
0.134E+03 0.963E+01 0.195E+02 -.159E+03 -.248E+02 0.105E+02 0.246E+02 0.151E+02 -.301E+02 -.302E-02 -.311E-02 0.367E-03
0.661E+02 0.173E+03 -.168E+03 -.860E+02 -.223E+03 0.181E+03 0.198E+02 0.497E+02 -.124E+02 -.132E-02 -.127E-02 -.622E-03
0.709E+02 -.187E+03 0.238E+03 -.814E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.349E+02 -.208E-02 0.156E-02 0.289E-03
-.278E+02 0.285E+03 -.141E+03 0.369E+02 -.329E+03 0.175E+03 -.914E+01 0.433E+02 -.344E+02 -.422E-03 -.542E-04 0.108E-02
-.168E+03 -.277E+03 0.215E+02 0.183E+03 0.331E+03 -.287E+02 -.141E+02 -.533E+02 0.723E+01 -.522E-03 -.142E-02 -.348E-03
-.647E+02 -.234E+02 0.105E+03 0.849E+02 0.357E+02 -.143E+03 -.201E+02 -.122E+02 0.373E+02 -.530E-03 -.239E-03 0.284E-05
-.106E+03 0.247E+03 -.118E+03 0.134E+03 -.294E+03 0.134E+03 -.277E+02 0.471E+02 -.160E+02 0.247E-02 -.111E-03 -.232E-03
0.160E+03 -.636E+02 0.176E+03 -.198E+03 0.801E+02 -.212E+03 0.381E+02 -.166E+02 0.362E+02 -.581E-03 0.133E-02 0.221E-03
-.117E+03 0.829E+02 -.249E+03 0.159E+03 -.100E+03 0.281E+03 -.420E+02 0.175E+02 -.323E+02 -.107E-02 0.152E-02 -.128E-02
0.181E+03 -.203E+03 -.988E+02 -.214E+03 0.247E+03 0.896E+02 0.330E+02 -.439E+02 0.920E+01 0.158E-02 0.318E-03 -.752E-05
-.156E+03 -.253E+02 -.142E+03 0.187E+03 0.174E+02 0.169E+03 -.311E+02 0.786E+01 -.278E+02 0.412E-02 -.589E-03 -.710E-05
-.222E+02 0.217E+03 0.110E+02 -.443E+01 -.263E+03 -.210E+02 0.267E+02 0.460E+02 0.100E+02 0.494E-03 -.131E-03 0.139E-02
-.247E+03 -.248E+03 0.179E+03 0.286E+03 0.282E+03 -.202E+03 -.388E+02 -.346E+02 0.225E+02 -.295E-02 -.891E-04 0.180E-02
0.346E+03 0.132E+03 0.818E+01 -.396E+03 -.152E+03 0.161E+01 0.500E+02 0.201E+02 -.981E+01 0.110E-02 -.114E-02 -.238E-03
-.254E+03 -.984E+02 -.263E+03 0.285E+03 0.102E+03 0.304E+03 -.315E+02 -.373E+01 -.409E+02 -.589E-03 0.992E-03 -.422E-03
-.213E+03 -.565E+02 -.191E+03 0.234E+03 0.827E+02 0.216E+03 -.211E+02 -.263E+02 -.244E+02 -.258E-02 0.233E-02 0.207E-03
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.169E+03 0.336E+02 0.442E+02 0.130E+02 -.214E-02 0.143E-02 0.194E-02
-.112E+03 -.676E+02 0.194E+03 0.156E+03 0.927E+02 -.214E+03 -.440E+02 -.252E+02 0.199E+02 -.159E-02 -.923E-03 0.864E-03
0.219E+03 0.159E+03 0.168E+02 -.269E+03 -.177E+03 -.769E+01 0.506E+02 0.185E+02 -.911E+01 0.415E-03 -.146E-02 -.933E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.221E+03 0.203E+03 -.385E+02 -.379E+02 -.156E+02 0.368E-02 -.204E-02 0.131E-02
0.113E+03 -.964E+02 -.955E+02 -.122E+03 0.124E+03 0.128E+03 0.850E+01 -.275E+02 -.330E+02 0.787E-03 0.153E-02 0.446E-02
0.220E+03 0.543E+02 -.135E+03 -.246E+03 -.647E+02 0.180E+03 0.259E+02 0.104E+02 -.452E+02 -.136E-03 0.578E-03 -.263E-03
-.228E+03 0.104E+03 0.313E+03 0.262E+03 -.129E+03 -.350E+03 -.343E+02 0.257E+02 0.369E+02 0.253E-03 0.444E-03 0.575E-04
0.892E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.240E+02 -.270E+02 -.411E+02 0.130E-02 -.742E-03 0.245E-02
-.120E+02 0.821E+02 0.273E+03 0.191E+02 -.817E+02 -.329E+03 -.703E+01 -.418E+00 0.558E+02 0.135E-02 -.142E-02 -.231E-02
-.105E+02 -.423E+02 0.221E+01 0.108E+02 0.479E+02 -.446E+01 -.229E+00 -.554E+01 0.226E+01 -.445E-03 -.110E-03 0.230E-03
-.423E+01 0.563E+02 -.476E+02 0.371E+01 -.616E+02 0.501E+02 0.522E+00 0.534E+01 -.244E+01 -.107E-03 -.980E-04 0.554E-04
-.423E+02 -.145E+02 0.542E+02 0.456E+02 0.160E+02 -.587E+02 -.340E+01 -.150E+01 0.454E+01 0.844E-04 -.351E-03 -.386E-03
-.244E+02 -.429E+02 0.189E+02 0.283E+02 0.473E+02 -.185E+02 -.382E+01 -.441E+01 -.446E+00 0.295E-04 -.366E-03 0.101E-03
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.363E+01 0.114E+01 -.435E+01 -.403E-03 -.312E-03 0.239E-03
0.566E+02 0.469E+02 -.282E+01 -.605E+02 -.512E+02 0.225E+01 0.394E+01 0.426E+01 0.564E+00 -.289E-03 -.347E-03 0.538E-04
-.351E+02 0.260E+02 0.194E+02 0.387E+02 -.303E+02 -.212E+02 -.362E+01 0.429E+01 0.179E+01 0.856E-03 -.785E-03 0.257E-03
-.640E+02 -.502E+01 -.109E+01 0.698E+02 0.522E+01 0.162E+01 -.584E+01 -.201E+00 -.520E+00 0.930E-03 -.851E-04 0.489E-03
0.292E+02 -.353E+02 -.112E+02 -.326E+02 0.395E+02 0.134E+02 0.337E+01 -.420E+01 -.224E+01 -.556E-03 0.822E-03 0.105E-03
0.443E+02 0.846E+00 0.175E+02 -.500E+02 -.165E+01 -.175E+02 0.577E+01 0.811E+00 0.192E-01 -.666E-03 0.269E-03 -.161E-03
0.401E+02 -.228E+02 0.239E+01 -.442E+02 0.261E+02 -.491E+01 0.416E+01 -.333E+01 0.254E+01 -.542E-04 0.808E-04 0.622E-04
-.240E+02 0.312E+02 -.248E+02 0.283E+02 -.345E+02 0.273E+02 -.428E+01 0.327E+01 -.250E+01 0.317E-03 -.743E-04 -.182E-03
-.273E+01 0.383E+02 -.612E+02 0.286E+01 -.428E+02 0.652E+02 -.135E+00 0.449E+01 -.397E+01 -.127E-03 -.841E-04 -.666E-04
-.434E+02 0.232E+02 -.557E+02 0.475E+02 -.235E+02 0.598E+02 -.409E+01 0.232E+00 -.412E+01 -.218E-03 0.286E-03 -.348E-03
0.327E+02 -.252E+02 0.333E+02 -.329E+02 0.299E+02 -.370E+02 0.283E+00 -.469E+01 0.370E+01 0.268E-03 0.108E-03 0.800E-05
0.409E+02 -.272E+02 0.347E+02 -.452E+02 0.278E+02 -.385E+02 0.439E+01 -.576E+00 0.389E+01 -.788E-04 -.823E-04 -.521E-04
-.563E+02 0.216E+01 0.156E+02 0.606E+02 -.353E+01 -.193E+02 -.435E+01 0.136E+01 0.367E+01 -.517E-03 -.279E-03 -.101E-03
-.712E+02 -.894E+01 -.118E+02 0.768E+02 0.913E+01 0.135E+02 -.560E+01 -.189E+00 -.165E+01 -.230E-03 -.859E-04 0.923E-04
0.456E+02 -.283E+02 -.235E+02 -.499E+02 0.298E+02 0.270E+02 0.433E+01 -.154E+01 -.355E+01 -.768E-05 0.239E-04 0.284E-03
0.752E+02 -.211E+01 0.933E+01 -.807E+02 0.173E+01 -.110E+02 0.559E+01 0.381E+00 0.165E+01 0.226E-03 -.396E-03 -.624E-03
-.523E+02 -.365E+02 0.301E+02 0.569E+02 0.401E+02 -.303E+02 -.468E+01 -.360E+01 0.264E+00 0.376E-04 0.174E-03 -.941E-04
0.485E+02 0.327E+02 -.607E+01 -.531E+02 -.363E+02 0.629E+01 0.468E+01 0.360E+01 -.234E+00 -.345E-03 -.225E-03 0.266E-03
0.658E+02 0.176E+02 0.128E+02 -.700E+02 -.198E+02 -.165E+02 0.418E+01 0.215E+01 0.373E+01 -.563E-04 -.238E-03 -.537E-03
0.656E+02 0.125E+02 -.852E+01 -.711E+02 -.127E+02 0.101E+02 0.556E+01 0.238E+00 -.155E+01 0.288E-03 0.311E-04 -.444E-03
-.623E+02 -.322E+02 -.494E+02 0.663E+02 0.339E+02 0.532E+02 -.405E+01 -.167E+01 -.381E+01 0.963E-04 0.173E-03 0.259E-03
-.710E+02 -.847E+01 -.315E+02 0.768E+02 0.823E+01 0.302E+02 -.575E+01 0.228E+00 0.133E+01 -.162E-03 0.381E-04 -.289E-03
0.114E+02 -.707E+01 0.423E+02 -.107E+02 0.738E+01 -.482E+02 -.762E+00 -.305E+00 0.587E+01 0.372E-03 0.403E-03 -.613E-03
0.485E+02 -.338E+02 0.471E+02 -.523E+02 0.366E+02 -.504E+02 0.385E+01 -.282E+01 0.329E+01 0.988E-04 0.655E-03 -.509E-04
-.166E+01 0.145E+02 -.595E+02 0.119E+01 -.143E+02 0.651E+02 0.470E+00 -.232E+00 -.567E+01 0.134E-03 0.208E-03 0.510E-03
-.374E+02 0.287E+02 -.383E+02 0.414E+02 -.314E+02 0.415E+02 -.399E+01 0.266E+01 -.317E+01 0.408E-03 0.865E-04 0.194E-03
-.406E+02 -.251E+02 -.958E+01 0.452E+02 0.287E+02 0.968E+01 -.473E+01 -.356E+01 -.756E-01 0.407E-03 0.104E-03 0.277E-03
0.557E+02 0.321E+02 0.182E+02 -.605E+02 -.354E+02 -.183E+02 0.486E+01 0.335E+01 0.869E-01 -.287E-03 -.276E-03 0.203E-04
0.415E+02 0.311E+02 0.386E+02 -.447E+02 -.355E+02 -.410E+02 0.324E+01 0.443E+01 0.243E+01 -.609E-03 -.690E-03 -.209E-03
0.477E+02 0.296E+02 0.113E+02 -.535E+02 -.296E+02 -.121E+02 0.588E+01 0.313E-01 0.827E+00 -.830E-03 -.103E-03 0.236E-03
-.455E+02 -.331E+02 -.475E+02 0.483E+02 0.374E+02 0.503E+02 -.283E+01 -.424E+01 -.278E+01 -.362E-04 0.152E-03 -.115E-03
-.679E+02 -.697E+01 -.522E+02 0.736E+02 0.631E+01 0.537E+02 -.575E+01 0.661E+00 -.154E+01 0.691E-03 -.387E-03 -.360E-05
0.645E+01 -.259E+02 -.575E+02 -.817E+01 0.276E+02 0.627E+02 0.173E+01 -.165E+01 -.518E+01 -.962E-04 -.205E-03 0.773E-04
0.734E+02 0.116E+02 0.974E-02 -.791E+02 -.124E+02 0.112E+01 0.574E+01 0.802E+00 -.112E+01 -.320E-03 -.114E-03 0.185E-03
-.340E+02 -.271E+02 0.653E+02 0.355E+02 0.295E+02 -.704E+02 -.154E+01 -.247E+01 0.513E+01 0.166E-03 0.252E-03 -.593E-03
-.418E+02 -.184E+02 0.140E+02 0.476E+02 0.195E+02 -.150E+02 -.578E+01 -.110E+01 0.962E+00 0.544E-03 0.172E-03 -.198E-03
-.410E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.685E+02 -.235E+01 0.136E+01 0.523E+01 -.165E-05 -.274E-04 0.400E-04
0.244E+02 -.179E+02 -.569E+02 -.268E+02 0.193E+02 0.621E+02 0.241E+01 -.138E+01 -.520E+01 0.139E-04 0.769E-04 0.391E-04
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.472E-01 0.503E+01 0.300E+01 0.206E-03 -.647E-03 -.478E-03
0.381E+02 0.215E+02 0.613E+02 -.416E+02 -.222E+02 -.660E+02 0.353E+01 0.620E+00 0.462E+01 0.103E-03 -.103E-02 -.734E-03
-.143E+00 -.461E+02 -.371E+02 0.366E-01 0.511E+02 0.401E+02 0.106E+00 -.505E+01 -.295E+01 0.677E-03 0.468E-03 0.104E-02
-.278E+02 -.338E+02 -.468E+02 0.311E+02 0.343E+02 0.515E+02 -.335E+01 -.487E+00 -.475E+01 0.360E-03 -.125E-03 0.565E-03
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.211E+01 -.136E+01 -.532E+01 -.118E-02 0.920E-03 0.116E-02
0.441E+02 -.291E+02 -.179E+02 -.489E+02 0.322E+02 0.183E+02 0.484E+01 -.307E+01 -.423E+00 -.895E-03 0.540E-03 0.150E-03
-.146E+02 0.260E+02 0.249E+02 0.168E+02 -.275E+02 -.300E+02 -.223E+01 0.151E+01 0.505E+01 0.847E-03 -.412E-03 -.118E-02
-.400E+02 0.356E+02 0.209E+02 0.450E+02 -.385E+02 -.213E+02 -.495E+01 0.291E+01 0.462E+00 0.128E-02 -.609E-03 -.104E-02
0.564E+02 0.243E+01 0.316E+02 -.620E+02 -.426E+01 -.359E+02 0.559E+01 0.183E+01 0.429E+01 -.992E-04 0.107E-03 0.600E-04
0.970E+01 -.183E+02 0.179E+02 -.126E+02 0.201E+02 -.227E+02 0.291E+01 -.183E+01 0.483E+01 -.105E-02 0.626E-03 -.134E-02
-----------------------------------------------------------------------------------------------
0.862E+01 0.483E+01 0.604E+02 -.119E-11 -.124E-11 0.125E-11 -.864E+01 -.487E+01 -.603E+02 0.154E-01 -.102E-01 0.392E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66547 5.99227 11.86840 0.007788 -0.011236 0.018266
0.29749 6.68828 12.46541 0.028457 0.042977 0.014036
0.38566 7.96375 11.88754 -0.004527 -0.021713 0.018901
12.83969 8.08019 10.85781 0.014876 0.015075 0.005550
1.31267 8.90466 12.32490 0.000433 0.027529 -0.008251
2.12874 8.48953 13.37193 -0.011634 -0.021579 0.003016
2.05430 7.20514 0.46062 0.000390 0.026736 -0.008802
1.14297 6.25574 0.01271 -0.025566 -0.062924 0.017207
2.91110 7.17211 1.67583 -0.017348 -0.011771 -0.002415
3.02882 9.31747 0.74271 -0.016837 0.000024 -0.015857
3.67789 9.06661 3.11030 -0.024824 -0.040825 -0.082082
4.61395 10.08921 3.25176 0.006300 0.023125 0.023502
4.69894 10.80166 4.45044 -0.002713 -0.033197 -0.058338
3.84218 10.46776 5.49706 0.018390 0.050950 0.054551
2.91093 9.42984 5.36417 -0.000897 -0.014228 -0.031187
2.82898 8.72907 4.17378 0.003419 0.025529 0.031824
4.49062 12.27084 7.01735 -0.088659 -0.037952 -0.026648
5.87816 12.37212 7.04785 0.110912 0.026959 0.013713
6.46362 0.03119 7.62047 -0.083226 -0.029412 -0.010055
5.65082 1.03738 8.14639 0.101738 0.045898 0.035875
4.25878 0.94333 8.07129 -0.110155 -0.012350 -0.001821
3.68062 13.29220 7.50220 0.071975 0.038720 0.019709
7.21499 2.06321 9.84026 0.031371 -0.086208 0.016988
7.33434 3.43263 10.41336 0.012911 -0.040205 -0.006925
6.37158 4.24504 9.80687 -0.006066 0.033941 0.003354
5.68367 3.44793 8.76783 -0.073398 0.029082 -0.050994
6.16578 5.57545 10.16207 0.024094 -0.022498 0.000705
7.04426 6.05681 11.12628 -0.004228 0.047366 0.001543
8.02681 5.25233 11.70855 -0.005355 -0.052630 -0.021110
8.19743 3.90740 11.39564 -0.008816 0.045530 0.012946
8.88153 6.10623 12.56074 0.093733 -0.008836 0.061326
7.23880 7.44998 11.61230 -0.047329 0.096609 -0.024807
9.30951 8.56373 12.55561 -0.019916 0.028595 -0.047284
10.31746 8.50482 0.05473 -0.030981 -0.072300 0.030842
11.31015 9.47468 0.08390 0.013890 0.051424 -0.033806
11.28029 10.53077 12.64626 0.007495 -0.031423 0.043580
10.24072 10.63500 11.72172 0.008404 0.055324 -0.040801
9.25700 9.65277 11.66872 0.000179 -0.062235 0.037954
12.64442 11.97318 0.42588 -0.071137 -0.074003 -0.118477
0.44676 12.10459 0.79858 0.055858 0.020846 0.072509
0.76780 12.50309 2.10465 -0.060369 -0.030100 -0.106231
13.27243 12.80079 2.99414 0.066891 0.014763 0.096242
11.93833 12.77578 2.56726 -0.075748 -0.010266 -0.062600
11.61721 12.34776 1.29424 0.045113 0.023283 0.057695
12.62174 12.32022 5.29015 -0.062301 -0.067968 -0.010605
12.67492 13.03421 6.57155 -0.013438 -0.033733 -0.045738
0.19235 0.48145 6.50641 0.029585 0.017931 -0.010050
0.67532 0.53308 5.08103 0.078810 0.075592 -0.051336
0.61360 1.17148 7.64057 -0.029784 -0.034017 0.005887
13.37990 0.96439 8.78903 0.080121 0.051132 0.030605
12.21525 0.20296 8.76477 -0.010429 -0.032008 -0.030047
11.84860 12.89185 7.67454 0.012300 0.025838 0.035656
11.52007 0.30932 10.05936 -0.067155 -0.034616 0.014468
0.04592 1.49059 10.20447 -0.018484 0.024982 -0.021142
11.98257 1.47457 12.21936 0.042496 -0.027180 -0.067515
10.63237 1.48733 12.61565 -0.062524 0.013318 0.054285
10.26548 1.93147 0.41575 0.065431 -0.021638 -0.078617
11.24026 2.39474 1.30097 -0.122924 0.055577 0.118863
12.58524 2.36312 0.92848 0.073004 -0.018346 -0.056156
12.96025 1.89368 13.14137 -0.066931 0.018206 0.072262
9.83639 3.38586 3.06220 -0.048896 0.028329 0.057753
8.88457 4.02973 2.26297 0.030316 -0.013733 -0.076206
7.81509 4.70875 2.85267 -0.033945 0.021875 0.076360
7.68394 4.75099 4.24051 -0.021849 0.004317 -0.049945
8.63159 4.09167 5.03716 -0.039193 0.026184 0.075748
9.69451 3.40873 4.45982 0.037087 -0.017236 -0.089753
5.44014 5.37967 5.40603 -0.068908 -0.153024 -0.052205
5.16291 6.52041 6.35385 0.003046 -0.050185 -0.040321
6.27359 7.37215 6.34479 0.013026 0.060066 0.033734
7.21892 6.88242 5.31602 0.094829 0.033858 -0.021555
6.41951 8.45231 7.21503 0.009427 -0.045463 -0.058412
5.34698 8.65857 8.07226 0.003862 0.034480 0.021338
4.19187 7.87558 8.03163 -0.011795 -0.056744 -0.045520
4.06753 6.77127 7.18224 -0.015787 0.053252 0.048782
3.18805 8.50137 8.94160 -0.099939 -0.048649 -0.014105
5.14674 9.75737 9.04729 0.077947 0.125269 0.055978
3.07590 10.79055 10.01587 0.092528 -0.013919 0.004125
1.71158 10.94397 9.74637 -0.082509 -0.005705 -0.025850
1.03824 12.11208 10.09784 0.089513 -0.013883 0.007087
1.74383 13.19173 10.63763 -0.132790 0.077418 -0.023226
3.07407 12.99713 11.02326 0.079278 -0.009670 0.025568
3.73574 11.80004 10.74001 -0.079114 0.028030 -0.021578
1.49743 3.64661 10.05581 -0.025296 -0.009416 -0.032685
0.09358 3.06863 10.20757 -0.016179 -0.039141 -0.028787
12.63254 3.59421 9.21914 0.115427 0.012224 0.002714
13.03344 4.30889 8.14155 -0.023294 0.002493 0.009233
0.90692 4.53201 7.86595 -0.002889 0.049406 -0.090516
1.86651 4.18933 8.75527 -0.100478 -0.058760 0.094930
11.13548 5.87041 7.92869 0.009818 -0.003372 0.037112
10.92645 6.99660 7.01308 -0.003996 0.004630 0.016067
11.57356 6.71218 5.80176 -0.012487 0.027129 -0.008271
12.36409 5.46936 5.99111 0.078009 -0.043890 -0.046503
11.44782 7.53941 4.68738 0.016132 -0.032799 -0.006373
10.68619 8.68405 4.90206 -0.017694 0.023829 -0.010098
10.16167 9.01615 6.15322 -0.003400 -0.029098 0.017196
10.23996 8.17855 7.25427 -0.004416 0.002709 0.002199
9.38195 10.26330 6.02825 -0.021375 0.020770 0.022748
10.15106 9.66780 3.92361 0.002515 0.003900 -0.043589
8.65883 11.69577 4.14470 0.027450 0.004659 0.043588
7.86097 11.58391 3.00181 0.001438 -0.046403 -0.018495
7.06324 12.65275 2.59165 -0.007032 0.045619 0.020368
7.06507 0.37013 3.33877 -0.002537 -0.031525 -0.022248
7.90801 0.49495 4.44919 -0.003488 0.047671 0.026562
8.70535 12.90742 4.84838 -0.001915 -0.040358 -0.019886
5.60935 1.72994 1.94364 0.073708 -0.051852 0.040214
4.41909 2.45506 2.04850 -0.055476 0.033582 0.026537
3.77399 2.86682 0.88365 0.067356 -0.038994 0.007956
4.30274 2.54827 13.09893 -0.088065 0.050488 0.001241
5.48797 1.81957 13.01853 0.071151 -0.046335 -0.021086
6.16284 1.41612 0.69982 -0.038513 0.015749 0.024198
12.12467 6.88529 10.95309 0.033226 0.014259 0.019292
3.41307 8.48994 1.83372 -0.001251 0.020205 0.036605
6.21541 2.14815 8.83317 0.025407 -0.000587 0.046414
8.44480 7.44428 12.36177 0.006492 -0.014236 -0.008563
13.45452 13.01479 4.39389 -0.002634 0.017194 0.014014
12.34287 1.05237 10.90395 0.106345 0.052696 0.014364
6.75395 5.62851 4.89658 -0.001235 0.024803 0.041750
3.78604 9.66793 9.48075 0.027284 0.007488 -0.023682
12.11009 5.03723 7.33708 -0.000495 0.041090 0.011611
9.35787 10.57775 4.66524 -0.008327 0.018983 0.005413
3.80627 11.09725 6.71767 0.009207 -0.018046 -0.006811
12.23775 4.87151 12.11359 0.008408 -0.009048 0.015641
12.59460 8.98620 10.07353 0.018735 -0.004053 0.007254
3.11420 6.24105 2.44006 -0.010714 0.004939 -0.007615
3.33870 10.49042 0.60463 -0.018139 -0.010462 -0.012741
12.31344 11.47242 12.63994 0.021909 0.030723 0.040820
7.80175 1.04907 10.18027 -0.051216 0.065904 -0.030760
4.82424 3.82379 7.98037 0.043264 0.000065 0.058891
9.80411 5.74507 13.27599 -0.073879 0.012562 -0.058937
6.52142 8.41823 11.40296 0.075097 -0.048958 0.017899
10.98529 2.77323 2.61547 0.055684 -0.022719 -0.067150
12.00882 11.28757 5.04899 0.026459 0.055269 0.007217
1.50721 1.26954 4.57903 -0.091964 -0.088223 0.056948
10.40932 13.31746 10.30937 0.034242 0.018750 -0.023922
2.26094 3.71821 11.02502 -0.013676 -0.014879 0.003356
1.23553 1.01169 10.83927 0.021985 -0.075433 0.014722
4.73760 4.43124 5.11768 0.078987 0.098190 0.022430
8.21732 7.44045 4.87738 -0.094600 -0.032496 0.059188
2.04690 8.10189 9.15136 0.089140 0.012732 -0.020444
5.96304 10.59553 9.38888 -0.119496 -0.077570 -0.022841
6.23286 1.43988 3.14793 -0.028821 0.022512 -0.038403
10.57837 5.66456 9.00602 0.033819 -0.014952 -0.014532
13.11903 4.90765 5.21527 -0.057542 0.041969 0.033770
8.82394 10.88066 6.93288 0.012970 -0.028772 -0.024543
10.29320 9.68646 2.71562 0.000470 0.004883 0.016474
1.35644 9.91334 11.91792 -0.007699 -0.026252 0.005108
1.04758 5.26779 0.46662 0.005502 0.030578 -0.008406
5.25261 10.36055 2.41329 -0.017269 -0.015317 0.004387
5.40905 11.62176 4.54490 -0.010529 -0.015461 0.008963
2.23044 9.21178 6.18801 0.012150 0.014531 0.003481
2.08625 7.93926 4.05851 0.012619 0.016289 -0.006554
6.52551 11.56828 6.70176 -0.038907 0.002822 0.000997
7.54805 0.08800 7.70615 -0.026920 -0.000444 0.006329
3.63059 1.72435 8.49582 0.046941 -0.007401 -0.001947
2.60190 13.15015 7.49497 0.038094 0.008256 -0.000544
5.40019 6.19147 9.69145 0.028762 0.006072 0.020172
8.97897 3.30161 11.85555 -0.020337 -0.006836 -0.015020
10.34024 7.69487 0.77667 -0.002861 0.014190 -0.015271
12.08877 9.43055 0.84500 -0.027693 -0.015267 -0.010676
10.19540 11.48452 11.04231 0.013346 -0.007010 0.005109
8.45066 9.74114 10.94058 0.027127 0.014575 -0.000213
1.24795 11.84730 0.10464 -0.039726 -0.005236 -0.003383
1.81148 12.53627 2.42142 -0.033970 0.002582 0.003927
11.13733 13.06661 3.24774 0.045064 -0.002183 0.003763
10.57640 12.27795 0.97867 0.037576 -0.001277 -0.000717
1.47910 1.83278 7.60912 -0.017471 -0.015458 0.012702
10.98354 12.22594 7.70665 0.021689 0.010118 -0.013444
9.86227 1.11620 11.94049 0.043976 0.001427 -0.002958
9.21670 1.89218 0.71057 0.025869 0.003523 0.000706
13.34786 2.68121 1.64199 -0.038514 0.000401 0.010198
0.48123 1.85674 12.88686 -0.033741 -0.005795 0.000817
9.01578 4.06773 1.18415 -0.008618 0.003399 0.018187
7.09493 5.24318 2.22992 0.027647 -0.020784 -0.004967
8.54114 4.13943 6.12557 0.003591 -0.003789 -0.019809
10.44612 2.90463 5.07047 -0.024880 0.018832 0.006045
7.29728 9.10037 7.22144 -0.049285 -0.005885 0.022938
3.16907 6.15634 7.16656 0.041633 0.000639 -0.023366
1.13316 10.14443 9.28930 0.033838 -0.006145 0.004050
13.50625 12.13545 9.93812 0.017713 -0.005571 -0.001764
3.60689 0.32712 11.53867 -0.036128 -0.001168 -0.015367
4.77703 11.68210 11.03096 -0.035651 0.005202 -0.010211
13.29695 3.36700 11.21611 0.015915 0.008822 0.013198
11.57576 3.42784 9.42117 -0.009544 -0.006161 0.012759
1.18294 5.00975 6.92426 -0.035759 -0.010929 0.017226
2.91924 4.40321 8.57958 0.022509 0.006233 -0.033505
11.88588 7.28919 3.71975 -0.022520 0.017790 0.013583
9.78658 8.42463 8.21578 0.014784 -0.019693 -0.018504
7.84050 10.64518 2.44778 -0.006019 0.010277 0.006521
6.40573 12.53852 1.73065 0.014196 -0.013599 0.006368
7.89411 1.43135 5.00434 0.000538 -0.009617 -0.012896
9.33927 13.00151 5.72878 -0.021280 0.010371 -0.018165
4.02663 2.70291 3.03668 0.030752 -0.013846 -0.010671
2.85164 3.44624 0.96009 0.032289 -0.010810 0.007924
5.90940 1.54239 12.05130 -0.022186 0.013757 0.005945
7.10116 0.86728 0.62342 -0.018583 0.011906 -0.008180
11.33770 6.63398 10.34529 0.022881 0.002442 0.014245
3.78133 2.87504 12.20002 0.020674 -0.021128 0.011471
-----------------------------------------------------------------------------------
total drift: -0.008929 -0.044686 0.055692
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5984490753 eV
energy without entropy= -1428.6471047353 energy(sigma->0) = -1428.61466763
d Force = 0.2157990E-02[-0.153E-04, 0.433E-02] d Energy = 0.2137780E-02 0.202E-04
d Force = 0.1477777E+02[ 0.148E+02, 0.148E+02] d Ewald = 0.1477777E+02-0.150E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2218042E-01 (-0.5318635E+00)
number of electron 692.0000002 magnetization
augmentation part 29.5337896 magnetization
free energy = -0.142857627211E+04 energy without entropy= -0.142862562398E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.9418651E-02 (-0.1485984E-01)
number of electron 692.0000002 magnetization
augmentation part 29.5343556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
0.9382
free energy = -0.142858569076E+04 energy without entropy= -0.142863511495E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1679603E-02 (-0.5449865E-03)
number of electron 692.0000002 magnetization
augmentation part 29.5402795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
0.9769 1.7152
free energy = -0.142858401115E+04 energy without entropy= -0.142863365928E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2494982E-03 (-0.2952597E-03)
number of electron 692.0000002 magnetization
augmentation part 29.5400239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
2.1590 0.9812 0.9812
free energy = -0.142858376165E+04 energy without entropy= -0.142863356525E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.6140152E-05 (-0.4680985E-04)
number of electron 692.0000002 magnetization
augmentation part 29.5373986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
2.3139 1.0479 1.0479 0.9006
free energy = -0.142858376779E+04 energy without entropy= -0.142863383090E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.5126596E-05 (-0.7290643E-05)
number of electron 692.0000002 magnetization
augmentation part 29.5373986 magnetization
free energy = -0.142858376267E+04 energy without entropy= -0.142863380481E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1610 2 -55.2461 3 -55.2649 4 -57.1835 5 -55.1064
6 -55.3118 7 -55.3285 8 -55.2107 9 -57.2460 10 -57.2648
11 -55.3501 12 -54.4319 13 -54.3120 14 -55.8723 15 -54.3686
16 -54.4828 17 -55.6896 18 -54.2613 19 -54.3552 20 -55.4080
21 -54.4116 22 -54.2512 23 -57.4289 24 -55.5326 25 -55.5286
26 -57.4722 27 -55.4330 28 -55.5383 29 -55.5018 30 -55.3547
31 -57.4054 32 -57.4549 33 -55.3369 34 -54.1382 35 -54.0871
36 -55.4490 37 -53.9022 38 -54.1591 39 -55.5942 40 -54.1538
41 -54.3152 42 -55.2663 43 -54.2750 44 -54.1294 45 -57.3163
46 -55.3413 47 -55.4222 48 -57.3163 49 -55.2911 50 -55.4992
51 -55.2657 52 -55.2108 53 -56.9609 54 -57.5188 55 -55.3936
56 -54.2205 57 -54.3029 58 -55.7268 59 -54.1943 60 -54.2859
61 -56.0083 62 -54.4130 63 -54.5849 64 -55.4364 65 -54.6926
66 -54.5395 67 -57.2312 68 -55.3899 69 -55.3895 70 -57.2874
71 -55.2331 72 -55.3351 73 -55.3789 74 -55.3121 75 -57.3245
76 -57.1820 77 -55.3186 78 -54.1774 79 -54.2269 80 -55.7617
81 -54.1449 82 -54.1922 83 -56.4546 84 -55.0444 85 -55.0383
86 -56.0573 87 -55.1999 88 -54.6428 89 -57.8755 90 -55.6057
91 -55.6125 92 -57.7309 93 -55.4229 94 -55.4504 95 -55.4296
96 -55.4092 97 -57.3573 98 -57.3039 99 -55.4631 100 -54.5576
101 -54.4445 102 -55.8743 103 -54.3297 104 -54.5337 105 -55.4725
106 -53.7991 107 -53.8552 108 -53.6631 109 -53.9891 110 -54.0510
111 -70.2906 112 -70.6145 113 -70.9121 114 -70.8651 115 -70.6959
116 -70.5936 117 -70.5921 118 -70.6949 119 -71.1944 120 -70.8000
121 -77.2830 122 -75.8521 123 -75.8257 124 -75.9478 125 -75.9990
126 -76.8861 127 -76.1123 128 -76.1974 129 -76.1558 130 -76.1682
131 -77.3297 132 -76.1036 133 -75.9694 134 -75.5437 135 -75.7499
136 -77.2057 137 -75.8834 138 -76.0293 139 -76.0148 140 -75.9098
141 -77.1400 142 -76.6933 143 -76.4640 144 -76.0745 145 -75.9974
146 -37.9724 147 -38.1312 148 -37.6203 149 -37.6302 150 -37.7545
151 -37.7625 152 -37.5138 153 -37.5025 154 -37.7730 155 -37.6465
156 -38.4063 157 -38.2221 158 -37.3232 159 -37.4316 160 -36.9975
161 -37.2967 162 -37.3522 163 -37.4214 164 -37.6051 165 -37.4441
166 -38.2919 167 -38.1332 168 -37.2741 169 -37.7208 170 -37.4371
171 -37.4418 172 -37.6724 173 -37.7449 174 -38.0777 175 -37.8954
176 -38.1763 177 -38.2663 178 -37.3037 179 -37.6696 180 -37.3975
181 -37.2017 182 -37.8826 183 -38.1102 184 -38.2303 185 -37.7541
186 -38.3448 187 -38.3694 188 -37.7294 189 -37.7573 190 -37.6289
191 -37.8205 192 -36.9154 193 -37.0350 194 -37.3746 195 -37.5796
196 -39.8730 197 -36.8534
E-fermi : -0.4041 XC(G=0): -7.3457 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0036 2.00000
2 -22.6954 2.00000
3 -22.6763 2.00000
4 -22.6597 2.00000
5 -22.6420 2.00000
6 -22.6129 2.00000
7 -22.5591 2.00000
8 -22.5517 2.00000
9 -22.5013 2.00000
10 -22.4805 2.00000
11 -22.4412 2.00000
12 -22.3993 2.00000
13 -22.3949 2.00000
14 -22.3078 2.00000
15 -22.2399 2.00000
16 -22.1484 2.00000
17 -22.1365 2.00000
18 -22.0053 2.00000
19 -21.9916 2.00000
20 -21.9460 2.00000
21 -21.9408 2.00000
22 -21.8939 2.00000
23 -21.8239 2.00000
24 -21.7515 2.00000
25 -21.4690 2.00000
26 -20.2813 2.00000
27 -19.9602 2.00000
28 -19.8874 2.00000
29 -19.8733 2.00000
30 -19.7906 2.00000
31 -19.7537 2.00000
32 -19.7201 2.00000
33 -19.6990 2.00000
34 -19.6587 2.00000
35 -19.3993 2.00000
36 -18.1643 2.00000
37 -18.1047 2.00000
38 -17.9888 2.00000
39 -17.9334 2.00000
40 -17.7488 2.00000
41 -17.2909 2.00000
42 -17.1458 2.00000
43 -17.1246 2.00000
44 -16.9833 2.00000
45 -16.9110 2.00000
46 -16.8517 2.00000
47 -16.7753 2.00000
48 -16.7044 2.00000
49 -16.6048 2.00000
50 -16.4095 2.00000
51 -16.0243 2.00000
52 -15.9581 2.00000
53 -15.8642 2.00000
54 -15.7630 2.00000
55 -15.6301 2.00000
56 -15.3705 2.00000
57 -15.2695 2.00000
58 -15.2501 2.00000
59 -15.0643 2.00000
60 -15.0072 2.00000
61 -14.9878 2.00000
62 -14.7932 2.00000
63 -14.7575 2.00000
64 -14.7315 2.00000
65 -14.4290 2.00000
66 -14.3341 2.00000
67 -14.3013 2.00000
68 -14.2297 2.00000
69 -14.2023 2.00000
70 -14.1865 2.00000
71 -14.0990 2.00000
72 -14.0515 2.00000
73 -14.0079 2.00000
74 -13.9774 2.00000
75 -13.9363 2.00000
76 -13.8766 2.00000
77 -13.7241 2.00000
78 -13.6577 2.00000
79 -13.4982 2.00000
80 -13.3919 2.00000
81 -13.0507 2.00000
82 -12.9335 2.00000
83 -12.8738 2.00000
84 -12.7631 2.00000
85 -12.6700 2.00000
86 -12.5596 2.00000
87 -12.5241 2.00000
88 -12.5104 2.00000
89 -12.4519 2.00000
90 -12.2929 2.00000
91 -12.1742 2.00000
92 -11.9976 2.00000
93 -11.9497 2.00000
94 -11.7411 2.00000
95 -11.6805 2.00000
96 -11.6339 2.00000
97 -11.4697 2.00000
98 -11.4558 2.00000
99 -11.3299 2.00000
100 -11.2111 2.00000
101 -11.1811 2.00000
102 -11.0810 2.00000
103 -11.0497 2.00000
104 -10.9932 2.00000
105 -10.9731 2.00000
106 -10.9118 2.00000
107 -10.8414 2.00000
108 -10.7004 2.00000
109 -10.6531 2.00000
110 -10.5809 2.00000
111 -10.5470 2.00000
112 -10.5325 2.00000
113 -10.4287 2.00000
114 -10.3815 2.00000
115 -10.3335 2.00000
116 -10.2730 2.00000
117 -10.2655 2.00000
118 -10.2105 2.00000
119 -10.1845 2.00000
120 -10.1124 2.00000
121 -10.0645 2.00000
122 -10.0122 2.00000
123 -9.9286 2.00000
124 -9.8087 2.00000
125 -9.7248 2.00000
126 -9.5780 2.00000
127 -9.4805 2.00000
128 -9.4320 2.00000
129 -9.3450 2.00000
130 -9.2350 2.00000
131 -9.1852 2.00000
132 -9.1292 2.00000
133 -9.1099 2.00000
134 -9.0510 2.00000
135 -8.9588 2.00000
136 -8.8679 2.00000
137 -8.8262 2.00000
138 -8.8081 2.00000
139 -8.7998 2.00000
140 -8.7130 2.00000
141 -8.6999 2.00000
142 -8.4769 2.00000
143 -8.4133 2.00000
144 -8.3527 2.00000
145 -8.2995 2.00000
146 -8.1404 2.00000
147 -8.1058 2.00000
148 -8.0697 2.00000
149 -8.0088 2.00000
150 -7.8997 2.00000
151 -7.8658 2.00000
152 -7.8497 2.00000
153 -7.8011 2.00000
154 -7.7885 2.00000
155 -7.7164 2.00000
156 -7.6730 2.00000
157 -7.6328 2.00000
158 -7.5793 2.00000
159 -7.5324 2.00000
160 -7.4265 2.00000
161 -7.3926 2.00000
162 -7.3476 2.00000
163 -7.2973 2.00000
164 -7.2183 2.00000
165 -7.2037 2.00000
166 -7.1647 2.00000
167 -7.1438 2.00000
168 -7.1299 2.00000
169 -7.1159 2.00000
170 -7.1008 2.00000
171 -7.0622 2.00000
172 -7.0380 2.00000
173 -7.0304 2.00000
174 -7.0063 2.00000
175 -6.9669 2.00000
176 -6.9392 2.00000
177 -6.9189 2.00000
178 -6.8955 2.00000
179 -6.8597 2.00000
180 -6.8297 2.00000
181 -6.8173 2.00000
182 -6.7982 2.00000
183 -6.7543 2.00000
184 -6.7465 2.00000
185 -6.6954 2.00000
186 -6.6886 2.00000
187 -6.6642 2.00000
188 -6.6425 2.00000
189 -6.5940 2.00000
190 -6.5867 2.00000
191 -6.5311 2.00000
192 -6.4816 2.00000
193 -6.4676 2.00000
194 -6.4437 2.00000
195 -6.4049 2.00000
196 -6.3857 2.00000
197 -6.3819 2.00000
198 -6.3554 2.00000
199 -6.3351 2.00000
200 -6.3000 2.00000
201 -6.2714 2.00000
202 -6.2310 2.00000
203 -6.2042 2.00000
204 -6.1819 2.00000
205 -6.1486 2.00000
206 -6.1306 2.00000
207 -6.1086 2.00000
208 -6.1001 2.00000
209 -6.0543 2.00000
210 -6.0351 2.00000
211 -6.0103 2.00000
212 -5.9959 2.00000
213 -5.9558 2.00000
214 -5.9484 2.00000
215 -5.9248 2.00000
216 -5.9083 2.00000
217 -5.8965 2.00000
218 -5.8744 2.00000
219 -5.8545 2.00000
220 -5.8334 2.00000
221 -5.8079 2.00000
222 -5.7756 2.00000
223 -5.7632 2.00000
224 -5.7203 2.00000
225 -5.7007 2.00000
226 -5.6861 2.00000
227 -5.6481 2.00000
228 -5.6228 2.00000
229 -5.5857 2.00000
230 -5.5652 2.00000
231 -5.5430 2.00000
232 -5.5291 2.00000
233 -5.5258 2.00000
234 -5.4771 2.00000
235 -5.4583 2.00000
236 -5.4073 2.00000
237 -5.3961 2.00000
238 -5.3725 2.00000
239 -5.3461 2.00000
240 -5.3197 2.00000
241 -5.2935 2.00000
242 -5.2643 2.00000
243 -5.2510 2.00000
244 -5.2277 2.00000
245 -5.1967 2.00000
246 -5.1860 2.00000
247 -5.1265 2.00000
248 -5.1120 2.00000
249 -5.1024 2.00000
250 -5.0888 2.00000
251 -5.0633 2.00000
252 -5.0272 2.00000
253 -4.9904 2.00000
254 -4.9722 2.00000
255 -4.9502 2.00000
256 -4.9263 2.00000
257 -4.8607 2.00000
258 -4.8441 2.00000
259 -4.8174 2.00000
260 -4.7882 2.00000
261 -4.7814 2.00000
262 -4.7446 2.00000
263 -4.7010 2.00000
264 -4.6503 2.00000
265 -4.6334 2.00000
266 -4.5692 2.00000
267 -4.5006 2.00000
268 -4.4102 2.00000
269 -4.3455 2.00000
270 -4.3211 2.00000
271 -4.2968 2.00000
272 -4.1577 2.00000
273 -4.1468 2.00000
274 -4.1151 2.00000
275 -4.0836 2.00000
276 -3.9949 2.00000
277 -3.9861 2.00000
278 -3.8810 2.00000
279 -3.8264 2.00000
280 -3.7193 2.00000
281 -3.6080 2.00000
282 -3.5688 2.00000
283 -3.4499 2.00000
284 -3.4323 2.00000
285 -3.4264 2.00000
286 -3.3999 2.00000
287 -3.2690 2.00000
288 -3.1382 2.00000
289 -3.0671 2.00000
290 -2.9874 2.00000
291 -2.9323 2.00000
292 -2.9029 2.00000
293 -2.8750 2.00000
294 -2.8702 2.00000
295 -2.8497 2.00000
296 -2.8121 2.00000
297 -2.7908 2.00000
298 -2.7553 2.00000
299 -2.7479 2.00000
300 -2.6872 2.00000
301 -2.6365 2.00000
302 -2.6297 2.00000
303 -2.6043 2.00000
304 -2.5655 2.00000
305 -2.5211 2.00000
306 -2.4948 2.00000
307 -2.4774 2.00000
308 -2.3979 2.00000
309 -2.3830 2.00000
310 -2.3770 2.00000
311 -2.3617 2.00000
312 -2.3283 2.00000
313 -2.3037 2.00000
314 -2.2973 2.00000
315 -2.2436 2.00000
316 -2.2257 2.00000
317 -2.1914 2.00000
318 -2.0790 2.00000
319 -1.9932 2.00000
320 -1.9398 2.00000
321 -1.9101 2.00000
322 -1.8656 2.00000
323 -1.8533 2.00000
324 -1.8247 2.00000
325 -1.8111 2.00000
326 -1.7997 2.00000
327 -1.7781 2.00000
328 -1.7474 2.00000
329 -1.7006 2.00000
330 -1.6496 2.00000
331 -1.6480 2.00000
332 -1.5756 2.00000
333 -1.5594 2.00000
334 -1.5107 2.00000
335 -1.5079 2.00000
336 -1.4800 2.00000
337 -1.4613 2.00000
338 -1.4153 2.00000
339 -1.3856 2.00000
340 -1.3189 2.00000
341 -1.2100 2.00000
342 -0.8898 2.00317
343 -0.7178 2.04903
344 -0.6580 2.07033
345 -0.5621 1.97503
346 -0.5393 1.90244
347 0.5025 -0.00000
348 0.6115 -0.00000
349 0.8032 -0.00000
350 0.8602 -0.00000
351 1.0321 -0.00000
352 1.1409 -0.00000
353 1.6055 -0.00000
354 1.6302 -0.00000
355 1.7797 -0.00000
356 1.8038 -0.00000
357 1.8558 -0.00000
358 1.9135 -0.00000
359 1.9436 -0.00000
360 2.1342 -0.00000
361 2.1896 -0.00000
362 2.6907 -0.00000
363 2.9012 -0.00000
364 3.0132 -0.00000
365 3.0302 -0.00000
366 3.0814 -0.00000
367 3.1737 -0.00000
368 3.1979 -0.00000
369 3.2307 -0.00000
370 3.3065 -0.00000
371 3.3286 -0.00000
372 3.3619 -0.00000
373 3.3834 -0.00000
374 3.4860 -0.00000
375 3.5493 -0.00000
376 3.5639 -0.00000
377 3.5911 -0.00000
378 3.6199 -0.00000
379 3.6889 -0.00000
380 3.7712 -0.00000
381 3.8099 -0.00000
382 3.9892 -0.00000
383 4.0739 -0.00000
384 4.1710 -0.00000
385 4.3977 -0.00000
386 4.5630 -0.00000
387 4.6022 -0.00000
388 4.6252 -0.00000
389 4.6565 -0.00000
390 4.6781 -0.00000
391 4.7282 -0.00000
392 4.7680 -0.00000
393 4.8096 -0.00000
394 4.8291 -0.00000
395 4.8768 -0.00000
396 4.9399 0.00000
397 4.9580 0.00000
398 4.9869 0.00000
399 5.0139 0.00000
400 5.0285 0.00000
401 5.0432 0.00000
402 5.0889 0.00000
403 5.1059 0.00000
404 5.1395 0.00000
405 5.2180 0.00000
406 5.2433 0.00000
407 5.3661 0.00000
408 5.4159 0.00000
409 5.4614 0.00000
410 5.5289 0.00000
411 5.6004 0.00000
412 5.6625 0.00000
413 5.7029 0.00000
414 5.7986 0.00000
415 5.8732 0.00000
416 5.9423 0.00000
417 5.9806 0.00000
418 6.0804 0.00000
419 6.1465 0.00000
420 6.1694 0.00000
421 6.2123 0.00000
422 6.2726 0.00000
423 6.3246 0.00000
424 6.3580 0.00000
425 6.3640 0.00000
426 6.4277 0.00000
427 6.5098 0.00000
428 6.5633 0.00000
429 6.5942 0.00000
430 6.6704 0.00000
431 6.6987 0.00000
432 6.7168 0.00000
433 6.7287 0.00000
434 6.7744 0.00000
435 6.7900 0.00000
436 6.8528 0.00000
437 6.8817 0.00000
438 6.9122 0.00000
439 6.9314 0.00000
440 6.9962 0.00000
441 7.0047 0.00000
442 7.0339 0.00000
443 7.0762 0.00000
444 7.1277 0.00000
445 7.1416 0.00000
446 7.1762 0.00000
447 7.1992 0.00000
448 7.2261 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.292 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.585 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.450 -0.033 -0.318 -0.105 -0.004 -0.071
-4.357 2.232 0.284 0.053 0.243 0.067 0.003 0.046
-0.450 0.284 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.033 0.053 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.318 0.243 0.248 0.207 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.004 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3760.39214 119.85920 -2938.17628 -204.25887 2278.78665 1113.76724
Hartree 6030.72232 9692.20852 6554.28159 -326.99400 1164.56393 205.14826
E(xc) -2772.98483 -2775.03029 -2772.76674 0.98388 5.82532 4.87066
Local -10899.64724-18534.01206-12302.74619 558.73900 -3370.69305 -1239.99533
n-local -1261.35696 -1259.74966 -1258.79692 -8.26899 0.05629 -5.16514
augment 137.08392 139.40707 140.84893 -0.38125 2.25007 0.25803
Kinetic 11611.94909 11708.38260 11666.19845 -16.57142 -82.02754 -74.87864
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8114642 -13.1202316 -15.3427655 3.2483552 -1.2383464 4.0050756
in kB -12.2685386 -8.5568070 -10.0063084 2.1185258 -0.8076299 2.6120468
external PRESSURE = -10.2772180 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.485E+02 -.131E+02 -.770E+02 0.521E+02 0.142E+02 0.793E+02 -.356E+01 -.112E+01 -.226E+01 -.255E-02 0.186E-02 0.968E-03
-.555E+02 0.705E+02 -.961E+02 0.561E+02 -.712E+02 0.967E+02 -.526E+00 0.634E+00 -.561E+00 -.329E-02 -.874E-03 0.184E-02
-.520E+02 -.261E+02 -.183E+02 0.527E+02 0.272E+02 0.181E+02 -.583E+00 -.101E+01 0.219E+00 -.367E-02 -.294E-02 0.179E-02
-.300E+02 -.380E+01 -.325E+01 0.336E+02 0.467E+01 0.589E+01 -.356E+01 -.867E+00 -.262E+01 -.393E-02 -.355E-02 0.775E-03
-.541E+02 -.759E+02 -.474E+01 0.542E+02 0.792E+02 0.309E+01 -.157E+00 -.339E+01 0.168E+01 -.254E-02 -.404E-02 0.285E-02
-.591E+02 -.874E+01 0.223E+01 0.585E+02 0.927E+01 -.339E+01 0.538E+00 -.476E+00 0.114E+01 -.981E-03 -.391E-02 0.215E-02
-.392E+02 0.110E+03 -.437E+02 0.387E+02 -.111E+03 0.434E+02 0.444E+00 0.104E+01 0.278E+00 -.771E-03 -.149E-02 0.163E-02
-.356E+02 0.148E+03 -.125E+03 0.354E+02 -.151E+03 0.126E+03 0.273E+00 0.297E+01 -.118E+01 -.251E-02 -.144E-02 0.282E-02
-.905E+01 0.697E+02 0.271E+02 0.653E+01 -.705E+02 -.306E+02 0.253E+01 0.792E+00 0.347E+01 -.165E-03 -.345E-02 0.147E-03
-.437E+02 0.227E+02 0.227E+02 0.408E+02 -.246E+02 -.255E+02 0.290E+01 0.194E+01 0.287E+01 0.532E-03 -.274E-02 0.983E-03
-.338E+02 0.230E+02 0.831E+01 0.351E+02 -.204E+02 -.270E+01 -.132E+01 -.248E+01 -.552E+01 0.116E-02 -.213E-02 -.200E-02
-.974E+02 -.434E+02 0.117E+03 0.989E+02 0.440E+02 -.118E+03 -.153E+01 -.718E+00 0.123E+01 0.379E-02 0.138E-02 -.393E-03
-.617E+02 -.905E+02 0.922E+02 0.636E+02 0.920E+02 -.928E+02 -.193E+01 -.140E+01 0.636E+00 0.370E-02 0.300E-02 -.267E-02
0.367E+02 -.311E+01 0.101E+03 -.368E+02 -.186E+00 -.108E+03 0.125E+00 0.323E+01 0.675E+01 0.204E-02 0.178E-02 -.405E-02
0.147E+03 0.606E+02 -.570E+01 -.149E+03 -.611E+02 0.682E+01 0.136E+01 0.646E+00 -.100E+01 -.389E-03 -.858E-03 -.308E-02
0.129E+03 0.999E+02 0.458E+01 -.130E+03 -.101E+03 -.466E+01 0.145E+01 0.863E+00 -.491E-01 -.467E-03 -.206E-02 -.163E-02
-.137E+02 -.722E+02 0.707E+02 0.174E+02 0.787E+02 -.690E+02 -.357E+01 -.657E+01 -.172E+01 0.486E-02 0.785E-02 -.326E-02
-.104E+03 0.111E+02 0.630E+02 0.105E+03 -.128E+02 -.633E+02 -.202E+01 0.159E+01 0.262E+00 0.408E-02 0.564E-02 -.254E-02
-.140E+03 -.167E+02 0.236E+02 0.143E+03 0.163E+02 -.239E+02 -.214E+01 0.456E+00 0.369E+00 0.459E-03 0.209E-02 -.418E-02
-.251E+02 -.284E+01 0.362E+02 0.224E+02 -.249E+01 -.394E+02 0.247E+01 0.536E+01 0.315E+01 0.249E-02 0.103E-02 -.549E-02
0.628E+02 -.851E+02 0.123E+02 -.640E+02 0.860E+02 -.115E+02 0.152E+01 -.821E+00 -.722E+00 0.269E-02 0.279E-02 -.661E-02
0.931E+02 -.604E+02 0.642E+02 -.952E+02 0.604E+02 -.643E+02 0.188E+01 -.111E+00 0.356E-01 0.510E-02 0.620E-02 -.546E-02
-.339E+02 -.171E+02 -.257E+02 0.348E+02 0.208E+02 0.280E+02 -.903E+00 -.351E+01 -.229E+01 0.287E-02 -.201E-02 -.169E-03
-.434E+02 0.295E+02 -.466E+02 0.443E+02 -.295E+02 0.475E+02 -.953E+00 0.237E-02 -.893E+00 0.211E-03 0.786E-03 0.113E-05
0.354E+02 -.465E+02 -.108E+02 -.359E+02 0.476E+02 0.111E+02 0.491E+00 -.116E+01 -.341E+00 0.201E-02 -.606E-03 -.267E-03
-.294E+02 -.312E+02 -.233E+02 0.311E+02 0.341E+02 0.264E+02 -.158E+01 -.295E+01 -.296E+01 -.154E-02 0.147E-02 -.608E-02
0.107E+03 -.651E+02 -.299E+01 -.109E+03 0.670E+02 0.175E+01 0.229E+01 -.178E+01 0.124E+01 0.361E-02 -.274E-02 0.176E-02
0.986E+02 -.196E+02 -.288E+02 -.995E+02 0.197E+02 0.280E+02 0.881E+00 -.280E-01 0.743E+00 0.143E-02 -.112E-02 0.170E-02
0.285E+02 0.527E+02 -.660E+02 -.281E+02 -.538E+02 0.659E+02 -.411E+00 0.132E+01 0.126E+00 0.348E-03 -.102E-02 0.259E-02
-.479E+02 0.844E+02 -.771E+02 0.504E+02 -.866E+02 0.788E+02 -.244E+01 0.210E+01 -.164E+01 -.146E-02 0.188E-02 0.155E-02
0.840E+02 0.260E+02 -.402E+02 -.862E+02 -.290E+02 0.376E+02 0.208E+01 0.295E+01 0.248E+01 0.527E-02 -.209E-02 0.799E-02
0.639E+02 0.183E+02 -.500E+02 -.650E+02 -.222E+02 0.483E+02 0.123E+01 0.372E+01 0.171E+01 -.246E-03 0.322E-02 0.174E-02
0.790E+02 -.549E+02 -.586E+02 -.748E+02 0.603E+02 0.595E+02 -.418E+01 -.551E+01 -.822E+00 0.965E-03 0.418E-03 0.236E-02
0.261E+02 0.602E+02 -.141E+03 -.257E+02 -.614E+02 0.144E+03 -.400E+00 0.141E+01 -.256E+01 -.177E-02 -.396E-02 0.363E-02
-.399E+02 0.556E+02 -.125E+03 0.409E+02 -.562E+02 0.127E+03 -.107E+01 0.428E+00 -.145E+01 -.342E-02 -.415E-02 0.272E-02
0.709E+02 0.117E+02 -.212E+01 -.763E+02 -.163E+02 0.179E+01 0.539E+01 0.473E+01 0.192E+00 -.540E-02 -.413E-02 0.851E-03
0.117E+03 -.866E+02 0.778E+02 -.117E+03 0.891E+02 -.799E+02 0.615E+00 -.266E+01 0.219E+01 -.399E-02 -.106E-02 -.206E-02
0.135E+03 -.812E+02 0.660E+02 -.136E+03 0.823E+02 -.681E+02 0.105E+01 -.934E+00 0.201E+01 -.572E-03 -.569E-03 0.355E-03
-.432E+02 -.847E+01 -.543E+02 0.450E+02 0.107E+02 0.608E+02 -.166E+01 -.222E+01 -.637E+01 -.357E-02 -.299E-03 0.444E-02
-.163E+03 0.359E+01 0.386E+01 0.164E+03 -.429E+01 -.516E+01 -.206E+01 0.617E+00 0.106E+01 -.603E-03 0.933E-03 0.647E-02
-.190E+03 -.178E+02 -.247E+02 0.192E+03 0.175E+02 0.250E+02 -.212E+01 0.400E+00 -.448E-01 -.163E-02 0.171E-02 0.120E-02
-.768E+02 -.294E+02 0.197E+02 0.760E+02 0.285E+02 -.263E+02 0.660E+00 0.983E+00 0.648E+01 -.207E-02 0.222E-02 0.107E-02
0.804E+02 -.503E+02 -.411E+02 -.817E+02 0.509E+02 0.419E+02 0.145E+01 -.478E+00 -.602E+00 -.460E-02 0.738E-03 0.157E-02
0.129E+03 -.966E+01 -.148E+02 -.131E+03 0.987E+01 0.144E+02 0.205E+01 -.281E+00 0.217E+00 -.335E-02 0.582E-03 0.578E-02
-.298E+02 -.835E+01 -.357E+02 0.296E+02 0.105E+02 0.396E+02 0.246E+00 -.199E+01 -.387E+01 -.501E-02 0.194E-03 -.595E-03
0.485E+02 0.301E+02 0.840E+01 -.493E+02 -.304E+02 -.742E+01 0.843E+00 0.306E+00 -.965E+00 -.275E-02 0.328E-02 -.283E-02
-.523E+02 -.606E+02 0.584E+02 0.529E+02 0.616E+02 -.580E+02 -.663E+00 -.102E+01 -.467E+00 -.161E-02 0.500E-02 -.359E-02
-.397E+02 -.470E+02 0.116E+02 0.387E+02 0.475E+02 -.736E+01 0.766E+00 -.669E+00 -.405E+01 0.422E-02 0.994E-02 -.277E-02
-.103E+03 -.786E+02 0.985E+02 0.106E+03 0.805E+02 -.986E+02 -.238E+01 -.181E+01 0.115E+00 -.291E-02 0.365E-02 -.516E-02
-.195E+02 -.174E+02 0.915E+02 0.203E+02 0.173E+02 -.921E+02 -.792E+00 0.605E-01 0.619E+00 -.268E-02 0.369E-02 -.532E-02
0.114E+03 0.450E+02 0.790E+02 -.114E+03 -.456E+02 -.793E+02 0.955E+00 0.743E+00 0.378E+00 -.451E-02 0.171E-02 -.446E-02
0.139E+03 0.838E+02 0.272E+02 -.141E+03 -.861E+02 -.270E+02 0.256E+01 0.224E+01 -.267E+00 -.276E-02 0.304E-02 -.224E-02
0.740E+02 0.292E+02 0.629E+02 -.727E+02 -.303E+02 -.665E+02 -.124E+01 0.114E+01 0.361E+01 -.901E-02 -.204E-02 -.335E-02
-.182E+02 -.445E+02 0.117E+02 0.172E+02 0.479E+02 -.162E+02 0.105E+01 -.337E+01 0.450E+01 -.302E-02 0.470E-02 -.465E-02
0.381E+02 -.161E+02 -.689E+02 -.399E+02 0.179E+02 0.746E+02 0.170E+01 -.173E+01 -.572E+01 -.325E-02 0.266E-02 0.338E-02
0.161E+03 0.213E+02 0.608E+01 -.163E+03 -.221E+02 -.772E+01 0.248E+01 0.701E+00 0.145E+01 -.336E-02 0.152E-02 0.371E-02
0.157E+03 0.153E+02 -.281E+02 -.159E+03 -.158E+02 0.280E+02 0.144E+01 0.627E+00 0.318E+00 -.230E-02 0.264E-02 0.347E-02
-.165E+02 -.382E+02 -.258E+02 0.184E+02 0.364E+02 0.185E+02 -.172E+01 0.181E+01 0.727E+01 -.377E-02 0.410E-02 0.547E-02
-.151E+03 -.872E+02 -.126E+03 0.152E+03 0.879E+02 0.127E+03 -.178E+01 -.698E+00 -.813E+00 -.868E-03 0.306E-02 0.376E-02
-.145E+03 -.397E+02 -.988E+02 0.147E+03 0.394E+02 0.991E+02 -.220E+01 0.252E+00 -.392E+00 -.370E-02 0.378E-02 0.540E-02
0.231E+01 -.252E+02 -.153E+02 -.830E+01 0.286E+02 0.176E+02 0.604E+01 -.346E+01 -.250E+01 -.476E-02 0.294E-02 0.377E-02
0.370E+02 -.375E+02 0.105E+03 -.375E+02 0.381E+02 -.107E+03 0.416E+00 -.526E+00 0.270E+01 -.148E-02 0.338E-03 0.381E-02
0.965E+02 -.616E+02 0.128E+03 -.974E+02 0.625E+02 -.129E+03 0.895E+00 -.937E+00 0.106E+01 0.177E-03 -.279E-02 0.199E-02
0.316E+02 0.404E+02 0.468E+02 -.280E+02 -.442E+02 -.497E+02 -.366E+01 0.387E+01 0.309E+01 0.253E-02 -.558E-02 -.371E-02
-.171E+02 0.502E+02 -.115E+03 0.171E+02 -.500E+02 0.116E+03 0.637E-01 -.237E+00 -.103E+01 -.942E-03 -.202E-02 -.284E-02
-.753E+02 0.538E+02 -.958E+02 0.762E+02 -.545E+02 0.971E+02 -.997E+00 0.806E+00 -.110E+01 -.169E-02 0.406E-03 -.182E-02
0.543E+02 -.295E+01 0.400E+02 -.557E+02 0.600E+01 -.371E+02 0.164E+01 -.269E+01 -.278E+01 -.266E-03 -.105E-01 -.496E-02
0.830E+02 0.515E+02 0.435E+02 -.841E+02 -.520E+02 -.431E+02 0.107E+01 0.585E+00 -.349E+00 0.191E-02 -.507E-02 -.330E-02
-.309E+02 -.228E+02 0.206E+02 0.311E+02 0.237E+02 -.200E+02 -.194E+00 -.104E+01 -.714E+00 0.267E-02 -.278E-02 -.277E-02
0.407E+02 -.102E+02 0.201E+02 -.433E+02 0.119E+02 -.169E+02 0.247E+01 -.173E+01 -.304E+01 0.908E-02 -.180E-02 -.646E-02
-.117E+03 -.452E+02 -.514E+01 0.120E+03 0.473E+02 0.516E+01 -.261E+01 -.207E+01 0.599E-01 0.174E-02 -.240E-02 -.234E-02
-.803E+02 0.189E+02 -.190E+02 0.814E+02 -.187E+02 0.186E+02 -.104E+01 -.288E+00 0.298E+00 0.318E-02 -.232E-02 -.187E-02
0.583E+02 0.926E+02 -.100E+00 -.589E+02 -.932E+02 -.571E+00 0.597E+00 0.844E+00 0.791E+00 0.227E-02 -.328E-02 -.254E-02
0.139E+03 0.979E+02 0.390E+02 -.141E+03 -.998E+02 -.393E+02 0.236E+01 0.174E+01 0.190E+00 0.238E-02 -.326E-02 -.271E-02
-.818E+01 0.758E+02 0.298E+01 0.108E+02 -.780E+02 -.571E+01 -.251E+01 0.224E+01 0.268E+01 -.438E-02 -.661E-02 -.953E-03
-.516E+02 0.459E+02 -.427E+02 0.525E+02 -.490E+02 0.397E+02 -.114E+01 0.287E+01 0.291E+01 0.954E-02 0.245E-02 0.440E-03
-.179E+02 0.127E+01 -.744E+02 0.148E+02 0.403E+01 0.764E+02 0.294E+01 -.533E+01 -.212E+01 0.195E-02 -.567E-04 0.843E-04
0.765E+02 0.662E+02 0.532E+02 -.781E+02 -.679E+02 -.547E+02 0.184E+01 0.163E+01 0.149E+01 -.238E-02 -.632E-03 -.546E-03
0.718E+02 0.624E+02 0.146E+02 -.740E+02 -.632E+02 -.149E+02 0.193E+01 0.854E+00 0.310E+00 -.201E-02 0.687E-03 -.128E-02
-.760E+02 0.326E+02 -.648E+02 0.795E+02 -.392E+02 0.635E+02 -.323E+01 0.658E+01 0.134E+01 -.223E-02 0.399E-02 -.117E-02
-.143E+03 -.671E+02 -.144E+03 0.144E+03 0.683E+02 0.145E+03 -.179E+01 -.117E+01 -.895E+00 0.323E-02 0.190E-02 0.123E-03
-.154E+03 -.245E+02 -.147E+03 0.157E+03 0.246E+02 0.149E+03 -.244E+01 -.139E+00 -.146E+01 0.222E-02 0.109E-02 -.464E-03
-.481E+02 -.548E+02 0.328E+02 0.452E+02 0.547E+02 -.365E+02 0.295E+01 0.847E-01 0.392E+01 -.261E-02 0.228E-02 -.501E-02
0.510E+00 -.702E+02 -.461E+02 0.213E+00 0.714E+02 0.481E+02 -.681E+00 -.120E+01 -.200E+01 -.521E-03 0.347E-02 -.513E-02
0.118E+03 0.210E+01 0.133E+02 -.120E+03 -.326E+01 -.125E+02 0.193E+01 0.110E+01 -.741E+00 0.184E-02 0.198E-02 -.336E-02
-.218E+02 0.737E+01 0.835E+02 0.255E+02 -.108E+02 -.799E+02 -.367E+01 0.350E+01 -.368E+01 0.976E-03 -.789E-05 -.255E-02
-.848E+02 -.709E+02 0.156E+03 0.864E+02 0.714E+02 -.158E+03 -.160E+01 -.644E+00 0.148E+01 -.305E-02 -.142E-02 -.425E-02
-.137E+03 -.560E+02 0.696E+02 0.140E+03 0.558E+02 -.698E+02 -.312E+01 0.200E+00 0.988E-01 -.349E-02 -.187E-02 -.152E-02
0.404E+02 -.235E+02 0.556E+02 -.410E+02 0.279E+02 -.581E+02 0.559E+00 -.437E+01 0.249E+01 -.129E-02 -.155E-02 0.110E-03
0.102E+02 -.265E+02 -.195E+02 -.109E+02 0.280E+02 0.195E+02 0.686E+00 -.149E+01 0.294E-01 -.647E-03 -.161E-02 -.284E-02
-.760E+02 0.749E+01 0.111E+03 0.761E+02 -.664E+01 -.112E+03 -.669E-01 -.893E+00 0.140E+01 -.184E-02 -.267E-02 -.336E-02
-.147E+02 -.266E+02 0.959E+02 0.122E+02 0.307E+02 -.973E+02 0.234E+01 -.399E+01 0.157E+01 0.139E-02 -.442E-02 -.651E-02
-.132E+03 0.535E+02 0.166E+03 0.132E+03 -.540E+02 -.169E+03 -.912E+00 0.595E+00 0.296E+01 -.258E-02 -.402E-02 -.241E-02
-.104E+03 0.536E+02 0.795E+02 0.105E+03 -.543E+02 -.802E+02 -.502E+00 0.705E+00 0.708E+00 -.267E-02 -.197E-02 -.182E-02
-.439E+02 -.355E+01 -.803E+02 0.441E+02 0.326E+01 0.811E+02 -.220E+00 0.319E+00 -.871E+00 -.624E-03 -.157E-02 -.285E-02
0.246E+02 -.376E+02 -.135E+03 -.262E+02 0.384E+02 0.138E+03 0.161E+01 -.867E+00 -.266E+01 0.265E-03 -.140E-02 -.250E-02
-.177E+02 0.211E+02 -.447E+02 0.200E+02 -.247E+02 0.458E+02 -.225E+01 0.361E+01 -.109E+01 -.111E-02 0.192E-02 -.221E-02
-.277E+02 0.704E+02 0.352E+02 0.302E+02 -.735E+02 -.327E+02 -.253E+01 0.303E+01 -.236E+01 -.252E-02 -.692E-03 -.574E-03
0.402E+02 -.328E+02 0.620E+02 -.433E+02 0.376E+02 -.644E+02 0.315E+01 -.491E+01 0.232E+01 -.135E-02 0.288E-02 -.621E-03
0.658E+02 0.829E+02 0.156E+03 -.664E+02 -.844E+02 -.157E+03 0.614E+00 0.168E+01 0.114E+01 0.147E-02 0.401E-02 0.407E-02
0.831E+02 0.482E+02 0.161E+03 -.841E+02 -.491E+02 -.162E+03 0.986E+00 0.811E+00 0.170E+01 0.101E-02 0.909E-02 0.609E-02
0.186E+02 0.137E+02 0.302E+02 -.142E+02 -.191E+02 -.288E+02 -.431E+01 0.551E+01 -.130E+01 -.224E-02 0.768E-02 -.428E-04
-.888E+01 -.110E+03 -.657E+02 0.919E+01 0.111E+03 0.669E+02 -.294E+00 -.194E+01 -.127E+01 -.395E-02 0.501E-02 -.612E-02
-.449E+02 -.959E+02 -.714E+02 0.458E+02 0.967E+02 0.728E+02 -.902E+00 -.663E+00 -.133E+01 -.293E-02 0.114E-02 -.521E-02
0.635E+02 -.400E+01 0.316E+02 -.676E+02 0.599E+01 -.381E+02 0.399E+01 -.189E+01 0.650E+01 0.433E-02 0.210E-02 0.743E-02
0.112E+03 -.473E+02 -.876E+02 -.114E+03 0.482E+02 0.895E+02 0.192E+01 -.101E+01 -.190E+01 0.946E-02 -.236E-02 0.335E-02
0.109E+03 -.733E+02 -.425E+02 -.110E+03 0.740E+02 0.422E+02 0.910E+00 -.647E+00 0.328E+00 0.107E-01 -.276E-02 0.348E-02
0.451E+02 -.434E+02 0.309E+02 -.462E+02 0.442E+02 -.327E+02 0.134E+01 -.882E+00 0.175E+01 0.544E-02 0.140E-02 0.851E-02
-.274E+02 0.441E+02 0.590E+02 0.270E+02 -.438E+02 -.601E+02 0.255E+00 -.184E+00 0.113E+01 -.345E-03 0.489E-02 0.106E-01
-.618E+02 0.708E+02 0.539E+02 0.629E+02 -.713E+02 -.551E+02 -.995E+00 0.396E+00 0.123E+01 -.305E-02 0.599E-02 0.119E-01
0.109E+03 0.528E+01 0.642E+02 -.114E+03 -.512E+01 -.658E+02 0.484E+01 -.182E+00 0.152E+01 -.146E-02 -.535E-03 0.123E-02
-.130E+03 0.353E+02 -.852E+01 0.138E+03 -.365E+02 0.737E+01 -.832E+01 0.118E+01 0.109E+01 0.152E-02 -.261E-02 0.143E-02
-.402E+02 0.388E+02 0.494E+02 0.419E+02 -.404E+02 -.524E+02 -.171E+01 0.162E+01 0.301E+01 0.128E-02 -.163E-03 -.354E-02
0.823E+02 -.730E+02 -.120E+03 -.834E+02 0.756E+02 0.125E+03 0.107E+01 -.257E+01 -.478E+01 0.121E-02 0.659E-04 0.387E-02
-.973E+02 -.137E+02 0.723E+02 0.101E+03 0.127E+02 -.745E+02 -.353E+01 0.107E+01 0.229E+01 -.273E-02 0.557E-02 0.108E-02
0.700E+02 0.174E+01 -.741E+02 -.684E+02 -.320E+01 0.761E+02 -.158E+01 0.145E+01 -.202E+01 -.310E-02 0.308E-02 -.224E-02
0.310E+02 0.634E+02 0.117E+03 -.326E+02 -.652E+02 -.120E+03 0.171E+01 0.185E+01 0.351E+01 0.434E-02 -.832E-02 -.381E-02
-.485E+00 0.210E+02 -.136E+03 0.932E+00 -.214E+02 0.141E+03 -.413E+00 0.441E+00 -.543E+01 0.399E-02 -.269E-02 -.206E-02
0.906E+01 0.882E+02 0.819E+02 -.119E+02 -.949E+02 -.842E+02 0.279E+01 0.675E+01 0.226E+01 0.233E-03 0.657E-03 -.338E-02
0.654E+02 -.285E+02 0.680E+02 -.665E+02 0.291E+02 -.698E+02 0.109E+01 -.619E+00 0.181E+01 -.310E-02 0.424E-02 -.382E-02
0.134E+03 0.976E+01 0.195E+02 -.159E+03 -.251E+02 0.107E+02 0.244E+02 0.153E+02 -.302E+02 0.753E-02 0.724E-02 -.689E-02
0.664E+02 0.173E+03 -.169E+03 -.862E+02 -.223E+03 0.181E+03 0.199E+02 0.497E+02 -.124E+02 -.375E-02 0.251E-02 0.449E-02
0.709E+02 -.187E+03 0.238E+03 -.814E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.350E+02 -.708E-02 -.485E-02 -.131E-02
-.279E+02 0.286E+03 -.141E+03 0.371E+02 -.329E+03 0.176E+03 -.920E+01 0.433E+02 -.345E+02 0.120E-02 -.818E-02 0.355E-02
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.285E+02 -.141E+02 -.534E+02 0.719E+01 0.211E-02 -.292E-02 0.380E-02
-.643E+02 -.233E+02 0.107E+03 0.844E+02 0.354E+02 -.144E+03 -.200E+02 -.121E+02 0.376E+02 -.659E-02 -.183E-02 0.406E-02
-.108E+03 0.249E+03 -.119E+03 0.136E+03 -.296E+03 0.135E+03 -.279E+02 0.474E+02 -.161E+02 -.109E-02 0.387E-02 -.380E-02
0.161E+03 -.644E+02 0.177E+03 -.200E+03 0.812E+02 -.213E+03 0.383E+02 -.167E+02 0.362E+02 0.510E-02 -.492E-02 -.466E-02
-.118E+03 0.839E+02 -.250E+03 0.161E+03 -.102E+03 0.282E+03 -.422E+02 0.177E+02 -.325E+02 -.438E-02 0.229E-02 0.513E-02
0.182E+03 -.205E+03 -.981E+02 -.216E+03 0.249E+03 0.888E+02 0.331E+02 -.441E+02 0.925E+01 0.105E-01 -.332E-02 0.546E-02
-.156E+03 -.260E+02 -.143E+03 0.187E+03 0.184E+02 0.171E+03 -.310E+02 0.756E+01 -.280E+02 -.161E-02 0.666E-02 0.267E-02
-.208E+02 0.219E+03 0.111E+02 -.609E+01 -.265E+03 -.212E+02 0.268E+02 0.462E+02 0.101E+02 -.324E-02 0.626E-02 -.793E-03
-.249E+03 -.250E+03 0.180E+03 0.288E+03 0.285E+03 -.203E+03 -.391E+02 -.348E+02 0.227E+02 -.203E-02 0.520E-02 0.360E-02
0.348E+03 0.132E+03 0.818E+01 -.398E+03 -.152E+03 0.163E+01 0.501E+02 0.202E+02 -.978E+01 -.343E-02 -.468E-04 -.405E-02
-.254E+03 -.982E+02 -.263E+03 0.285E+03 0.102E+03 0.303E+03 -.314E+02 -.363E+01 -.408E+02 -.127E-02 0.101E-02 -.138E-02
-.213E+03 -.576E+02 -.192E+03 0.234E+03 0.842E+02 0.216E+03 -.209E+02 -.265E+02 -.245E+02 -.357E-02 0.251E-02 -.393E-02
0.244E+03 0.234E+03 0.157E+03 -.278E+03 -.279E+03 -.170E+03 0.340E+02 0.445E+02 0.131E+02 0.779E-02 -.344E-02 -.461E-02
-.114E+03 -.692E+02 0.194E+03 0.159E+03 0.947E+02 -.214E+03 -.442E+02 -.254E+02 0.199E+02 -.541E-03 -.857E-02 -.314E-02
0.221E+03 0.160E+03 0.158E+02 -.272E+03 -.179E+03 -.660E+01 0.507E+02 0.186E+02 -.917E+01 0.425E-02 -.527E-02 -.205E-02
-.286E+03 -.185E+03 -.188E+03 0.325E+03 0.224E+03 0.204E+03 -.388E+02 -.383E+02 -.158E+02 0.244E-02 -.504E-02 -.236E-02
0.113E+03 -.961E+02 -.963E+02 -.121E+03 0.123E+03 0.130E+03 0.843E+01 -.274E+02 -.332E+02 -.791E-04 0.684E-02 -.392E-02
0.221E+03 0.543E+02 -.135E+03 -.247E+03 -.648E+02 0.181E+03 0.259E+02 0.104E+02 -.453E+02 0.191E-02 -.122E-02 -.319E-02
-.229E+03 0.105E+03 0.315E+03 0.263E+03 -.130E+03 -.352E+03 -.344E+02 0.258E+02 0.371E+02 -.416E-02 -.408E-02 -.327E-02
0.895E+02 -.140E+03 -.274E+03 -.114E+03 0.167E+03 0.315E+03 0.241E+02 -.271E+02 -.412E+02 0.180E-02 0.111E-02 -.368E-02
-.121E+02 0.823E+02 0.273E+03 0.192E+02 -.818E+02 -.330E+03 -.705E+01 -.436E+00 0.560E+02 -.402E-02 -.308E-02 0.154E-02
-.106E+02 -.424E+02 0.228E+01 0.108E+02 0.480E+02 -.457E+01 -.235E+00 -.557E+01 0.227E+01 -.847E-03 -.129E-02 0.101E-02
-.430E+01 0.566E+02 -.478E+02 0.377E+01 -.620E+02 0.503E+02 0.517E+00 0.538E+01 -.246E+01 -.579E-03 0.249E-04 0.954E-03
-.424E+02 -.145E+02 0.543E+02 0.458E+02 0.160E+02 -.589E+02 -.340E+01 -.149E+01 0.456E+01 0.136E-02 0.340E-03 -.127E-04
-.246E+02 -.430E+02 0.189E+02 0.284E+02 0.474E+02 -.185E+02 -.382E+01 -.441E+01 -.464E+00 0.144E-02 0.163E-02 -.760E-03
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.243E+02 0.363E+01 0.113E+01 -.436E+01 -.736E-03 -.534E-03 -.555E-03
0.567E+02 0.470E+02 -.279E+01 -.606E+02 -.513E+02 0.222E+01 0.394E+01 0.426E+01 0.578E+00 -.756E-03 -.129E-02 -.343E-03
-.353E+02 0.262E+02 0.196E+02 0.390E+02 -.307E+02 -.214E+02 -.362E+01 0.435E+01 0.182E+01 0.108E-02 0.122E-02 -.547E-03
-.642E+02 -.498E+01 -.108E+01 0.701E+02 0.519E+01 0.161E+01 -.584E+01 -.210E+00 -.523E+00 0.249E-03 0.434E-03 -.891E-03
0.294E+02 -.357E+02 -.113E+02 -.328E+02 0.400E+02 0.136E+02 0.338E+01 -.426E+01 -.227E+01 0.695E-03 0.790E-03 -.170E-02
0.445E+02 0.735E+00 0.175E+02 -.503E+02 -.154E+01 -.175E+02 0.578E+01 0.817E+00 0.239E-01 0.532E-03 0.156E-02 -.168E-02
0.402E+02 -.229E+02 0.244E+01 -.444E+02 0.262E+02 -.499E+01 0.417E+01 -.334E+01 0.254E+01 0.732E-03 -.745E-03 0.399E-03
-.241E+02 0.314E+02 -.249E+02 0.284E+02 -.347E+02 0.274E+02 -.428E+01 0.328E+01 -.250E+01 -.246E-03 0.485E-03 0.687E-03
-.276E+01 0.385E+02 -.614E+02 0.290E+01 -.431E+02 0.655E+02 -.142E+00 0.453E+01 -.401E+01 -.407E-03 -.819E-03 0.724E-03
-.434E+02 0.233E+02 -.559E+02 0.475E+02 -.236E+02 0.601E+02 -.410E+01 0.250E+00 -.415E+01 -.827E-03 -.109E-02 0.690E-03
0.327E+02 -.255E+02 0.335E+02 -.330E+02 0.303E+02 -.373E+02 0.287E+00 -.473E+01 0.374E+01 -.888E-03 -.283E-04 -.428E-03
0.410E+02 -.274E+02 0.349E+02 -.454E+02 0.280E+02 -.388E+02 0.439E+01 -.594E+00 0.391E+01 0.339E-03 -.589E-04 0.246E-03
-.564E+02 0.226E+01 0.158E+02 0.608E+02 -.364E+01 -.195E+02 -.435E+01 0.137E+01 0.371E+01 -.626E-03 -.890E-04 0.160E-02
-.714E+02 -.897E+01 -.120E+02 0.770E+02 0.916E+01 0.136E+02 -.559E+01 -.196E+00 -.167E+01 -.194E-03 0.964E-03 0.630E-03
0.457E+02 -.284E+02 -.237E+02 -.501E+02 0.300E+02 0.274E+02 0.434E+01 -.156E+01 -.360E+01 -.873E-03 0.384E-03 0.388E-03
0.753E+02 -.210E+01 0.938E+01 -.810E+02 0.171E+01 -.111E+02 0.559E+01 0.388E+00 0.167E+01 -.689E-03 -.441E-04 0.970E-03
-.524E+02 -.366E+02 0.301E+02 0.571E+02 0.402E+02 -.303E+02 -.469E+01 -.361E+01 0.261E+00 -.324E-03 0.107E-02 -.165E-02
0.487E+02 0.329E+02 -.597E+01 -.534E+02 -.365E+02 0.619E+01 0.470E+01 0.362E+01 -.225E+00 -.751E-03 0.273E-03 -.395E-03
0.660E+02 0.177E+02 0.131E+02 -.702E+02 -.199E+02 -.169E+02 0.418E+01 0.217E+01 0.377E+01 -.427E-03 -.161E-03 0.151E-03
0.658E+02 0.125E+02 -.861E+01 -.713E+02 -.127E+02 0.102E+02 0.555E+01 0.232E+00 -.156E+01 -.628E-03 0.878E-03 0.157E-02
-.624E+02 -.323E+02 -.496E+02 0.665E+02 0.340E+02 0.535E+02 -.405E+01 -.168E+01 -.385E+01 -.542E-03 0.734E-03 0.133E-02
-.712E+02 -.847E+01 -.314E+02 0.769E+02 0.824E+01 0.301E+02 -.575E+01 0.233E+00 0.135E+01 -.680E-03 0.939E-03 0.114E-02
0.115E+02 -.713E+01 0.426E+02 -.107E+02 0.744E+01 -.486E+02 -.760E+00 -.310E+00 0.593E+01 -.315E-03 0.588E-03 0.152E-02
0.485E+02 -.338E+02 0.473E+02 -.523E+02 0.366E+02 -.506E+02 0.385E+01 -.282E+01 0.333E+01 0.650E-03 -.959E-03 0.727E-03
-.174E+01 0.146E+02 -.597E+02 0.127E+01 -.143E+02 0.655E+02 0.470E+00 -.228E+00 -.574E+01 0.115E-03 -.628E-03 -.154E-02
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.315E+02 0.418E+02 -.399E+01 0.266E+01 -.321E+01 -.361E-03 0.457E-03 -.536E-03
-.409E+02 -.254E+02 -.964E+01 0.456E+02 0.290E+02 0.974E+01 -.475E+01 -.359E+01 -.900E-01 0.935E-03 0.359E-04 -.495E-03
0.559E+02 0.324E+02 0.182E+02 -.608E+02 -.358E+02 -.183E+02 0.487E+01 0.337E+01 0.978E-01 -.295E-04 -.126E-02 -.958E-03
0.416E+02 0.314E+02 0.387E+02 -.449E+02 -.360E+02 -.412E+02 0.325E+01 0.448E+01 0.245E+01 -.102E-02 -.824E-03 -.301E-03
0.478E+02 0.295E+02 0.113E+02 -.537E+02 -.296E+02 -.121E+02 0.587E+01 0.244E-01 0.825E+00 -.157E-02 0.268E-03 -.433E-03
-.456E+02 -.334E+02 -.476E+02 0.485E+02 0.377E+02 0.505E+02 -.284E+01 -.429E+01 -.280E+01 0.106E-02 0.117E-02 0.632E-03
-.681E+02 -.695E+01 -.523E+02 0.738E+02 0.630E+01 0.538E+02 -.574E+01 0.666E+00 -.154E+01 0.159E-02 -.441E-04 0.201E-03
0.638E+01 -.260E+02 -.576E+02 -.808E+01 0.276E+02 0.628E+02 0.171E+01 -.165E+01 -.517E+01 -.339E-03 0.755E-03 -.562E-03
0.734E+02 0.116E+02 0.949E-02 -.791E+02 -.124E+02 0.111E+01 0.571E+01 0.798E+00 -.111E+01 -.314E-03 0.364E-03 -.825E-03
-.342E+02 -.272E+02 0.656E+02 0.358E+02 0.297E+02 -.709E+02 -.156E+01 -.251E+01 0.520E+01 -.830E-03 -.975E-03 -.134E-02
-.419E+02 -.184E+02 0.142E+02 0.476E+02 0.195E+02 -.152E+02 -.575E+01 -.110E+01 0.979E+00 -.136E-03 -.730E-03 -.898E-03
-.410E+02 0.216E+02 0.634E+02 0.433E+02 -.229E+02 -.686E+02 -.235E+01 0.136E+01 0.525E+01 -.782E-03 -.114E-02 -.372E-03
0.244E+02 -.180E+02 -.570E+02 -.269E+02 0.193E+02 0.622E+02 0.242E+01 -.138E+01 -.521E+01 0.262E-03 -.633E-04 -.138E-03
0.229E+02 0.498E+02 0.549E+02 -.229E+02 -.550E+02 -.579E+02 0.496E-01 0.506E+01 0.302E+01 0.676E-03 0.385E-03 0.731E-03
0.381E+02 0.216E+02 0.615E+02 -.416E+02 -.223E+02 -.661E+02 0.353E+01 0.638E+00 0.463E+01 0.965E-03 0.191E-02 0.175E-02
-.193E+00 -.462E+02 -.372E+02 0.903E-01 0.513E+02 0.402E+02 0.102E+00 -.509E+01 -.297E+01 -.547E-03 0.675E-03 -.181E-02
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.500E+00 -.476E+01 -.474E-03 0.407E-03 -.105E-02
0.382E+02 -.159E+02 -.448E+02 -.403E+02 0.173E+02 0.503E+02 0.211E+01 -.137E+01 -.537E+01 0.198E-02 -.519E-03 -.116E-03
0.443E+02 -.292E+02 -.179E+02 -.491E+02 0.323E+02 0.183E+02 0.483E+01 -.307E+01 -.420E+00 0.173E-02 -.408E-03 0.113E-02
-.146E+02 0.259E+02 0.251E+02 0.168E+02 -.275E+02 -.303E+02 -.223E+01 0.151E+01 0.511E+01 0.923E-04 0.106E-02 0.201E-02
-.402E+02 0.357E+02 0.209E+02 0.452E+02 -.386E+02 -.214E+02 -.496E+01 0.291E+01 0.470E+00 -.142E-02 0.138E-02 0.240E-02
0.566E+02 0.255E+01 0.318E+02 -.622E+02 -.439E+01 -.361E+02 0.561E+01 0.184E+01 0.430E+01 -.561E-03 -.231E-03 -.383E-03
0.981E+01 -.183E+02 0.182E+02 -.128E+02 0.202E+02 -.231E+02 0.291E+01 -.183E+01 0.489E+01 0.179E-02 0.408E-04 0.250E-02
-----------------------------------------------------------------------------------------------
0.843E+01 0.474E+01 0.604E+02 0.226E-12 -.147E-11 0.107E-12 -.840E+01 -.481E+01 -.603E+02 -.338E-01 0.308E-01 -.535E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66695 5.99260 11.86980 0.007832 -0.013168 0.019266
0.29794 6.68944 12.46603 0.012139 -0.068766 0.057729
0.38483 7.96266 11.88858 0.063782 0.109175 0.005859
12.84100 8.08074 10.85895 0.019307 -0.008330 0.016670
1.31176 8.90485 12.32452 -0.004131 -0.062182 0.026169
2.12760 8.48840 13.37153 -0.005540 0.052736 -0.028034
2.05357 7.20619 0.46010 -0.048709 -0.110739 0.002682
1.14169 6.25428 0.01310 0.048617 0.111964 -0.007207
2.90965 7.17149 1.67493 0.007297 0.042294 0.015092
3.02730 9.31677 0.74130 0.008009 0.011496 0.022012
3.67668 9.06509 3.10715 0.029145 0.073084 0.088593
4.61293 10.08925 3.25320 -0.053310 -0.110568 -0.127579
4.69754 10.79942 4.44869 0.014239 0.072443 0.109327
3.84283 10.46974 5.49887 -0.013935 -0.066408 -0.096910
2.91184 9.43032 5.36255 0.039705 0.098354 0.108973
2.83030 8.73120 4.17474 -0.002257 -0.055793 -0.126329
4.48861 12.27004 7.01698 0.229627 0.000789 -0.027214
5.87989 12.37333 7.04881 -0.252416 -0.085753 -0.051701
6.45736 0.02984 7.62033 0.208557 0.094316 0.058369
5.65351 1.03822 8.14790 -0.225858 0.034323 0.013101
4.25734 0.94237 8.07137 0.265352 0.100465 0.051627
3.68673 13.29376 7.50308 -0.196349 -0.097567 -0.047492
7.21394 2.06170 9.83961 -0.081106 0.218903 -0.024309
7.33407 3.43175 10.41255 -0.006218 0.020027 0.000399
6.37229 4.24674 9.80761 0.030507 -0.129062 -0.020363
5.68396 3.44801 8.76877 0.086998 -0.010178 0.116808
6.16855 5.57456 10.16361 -0.023589 0.082162 -0.007160
7.04564 6.05823 11.12688 0.003157 -0.008962 -0.000725
8.02635 5.25038 11.70765 -0.025044 0.179243 0.025412
8.19556 3.90923 11.39472 0.024869 -0.112767 -0.010868
8.88099 6.10704 12.56039 -0.139697 0.023056 -0.143273
7.24050 7.45206 11.61275 0.111911 -0.189077 0.009826
9.30972 8.56530 12.55403 0.020805 -0.143878 0.109311
10.31627 8.50258 0.05511 0.016701 0.141327 -0.105998
11.30877 9.47604 0.08155 -0.050887 -0.158808 0.086262
11.27990 10.52919 12.64776 -0.057790 0.110685 -0.134351
10.24169 10.63684 11.72070 0.000274 -0.122318 0.094026
9.25895 9.65136 11.67076 0.018672 0.128272 -0.094131
12.64185 11.97054 0.42216 0.150005 0.029578 0.105280
0.44584 12.10498 0.80111 -0.163478 -0.075807 -0.229410
0.76248 12.50206 2.10084 0.120989 0.048250 0.192766
13.27399 12.80102 2.99669 -0.119765 -0.005792 -0.062286
11.93844 12.77514 2.56482 0.174568 0.053811 0.190203
11.62222 12.34865 1.29681 -0.116717 -0.077623 -0.214928
12.62100 12.31992 5.28969 0.068201 0.148968 0.034876
12.67506 13.03391 6.57015 0.025901 0.029213 0.008751
0.19262 0.48173 6.50679 -0.058482 -0.085518 -0.075941
0.67490 0.53292 5.08043 -0.201075 -0.170406 0.167409
0.61106 1.16865 7.64131 0.095693 0.071657 0.015630
13.38137 0.96479 8.79009 -0.062639 -0.044666 0.018181
12.21561 0.20191 8.76327 0.112782 0.110748 0.123434
11.85104 12.89399 7.67509 -0.032270 -0.062810 -0.077316
11.52266 0.31046 10.05868 0.003555 -0.018489 -0.015907
0.04398 1.48968 10.20454 0.068061 0.064931 -0.006571
11.98358 1.47378 12.21763 -0.082321 0.015863 0.044544
10.63269 1.48813 12.61782 0.134803 -0.061739 -0.196623
10.27075 1.93096 0.41276 -0.166530 0.055384 0.173167
11.23637 2.39643 1.30440 0.179863 0.005896 -0.092198
12.58521 2.36218 0.92688 -0.217390 0.054208 0.176143
12.95475 1.89410 13.14422 0.127099 -0.045359 -0.131786
9.83404 3.38752 3.06380 0.039258 -0.023134 -0.175089
8.88577 4.02948 2.26089 -0.098181 0.047302 0.150057
7.81562 4.70844 2.85566 0.057224 -0.035024 -0.170039
7.68418 4.75023 4.23878 -0.036738 0.039584 0.199296
8.63040 4.09270 5.03925 0.066775 -0.049572 -0.177569
9.69428 3.40933 4.45629 -0.099713 0.062569 0.178148
5.44096 5.37652 5.40453 0.224432 0.342776 0.121035
5.16440 6.51921 6.35191 -0.034669 0.030149 0.047880
6.27273 7.37455 6.34637 -0.027606 -0.194975 -0.136572
7.21749 6.88146 5.31656 -0.143226 -0.049830 0.139338
6.41656 8.45043 7.21440 0.004578 0.108629 0.082717
5.34525 8.65937 8.07337 0.039911 -0.027462 -0.055175
4.19236 7.87364 8.02883 0.037986 0.167500 0.117130
4.07011 6.77335 7.18225 -0.002134 -0.111428 -0.095991
3.19060 8.50170 8.93993 0.080362 0.010516 -0.052549
5.14509 9.75937 9.04843 -0.226310 -0.282198 -0.131267
3.07853 10.79033 10.01532 -0.207463 -0.038337 -0.075469
1.71055 10.94385 9.74582 0.245465 -0.056384 0.024427
1.04437 12.11071 10.09863 -0.215834 0.057524 -0.033177
1.73952 13.19365 10.63674 0.248421 -0.011720 0.067479
3.07471 12.99699 11.02354 -0.258450 0.072652 -0.062060
3.72978 11.80141 10.73829 0.170832 -0.030488 0.033846
1.49456 3.64647 10.05309 0.024411 -0.076469 0.188808
0.09351 3.06762 10.20672 0.041244 -0.026315 0.024864
12.63874 3.59489 9.21913 -0.134173 -0.054031 0.071922
13.03392 4.30945 8.14291 0.039991 0.084749 -0.129522
0.90538 4.53378 7.86353 -0.008784 -0.074167 0.132062
1.86112 4.18746 8.75746 0.037061 0.056013 -0.121889
11.13785 5.86953 7.92904 0.003730 0.045873 -0.026203
10.92733 6.99614 7.01340 -0.014743 0.019303 0.010085
11.57294 6.71358 5.80149 0.020968 -0.043706 0.031013
12.36493 5.46960 5.99132 -0.117558 0.129851 0.111625
11.44753 7.53946 4.68757 -0.040094 0.046139 0.008257
10.68485 8.68515 4.90177 0.032997 -0.055645 -0.005028
10.16161 9.01496 6.15371 -0.028296 0.031817 -0.051097
10.24015 8.17764 7.25358 0.005509 -0.021715 0.027937
9.38163 10.26294 6.02812 0.034232 -0.045829 -0.039858
10.15087 9.66830 3.92264 -0.023264 0.013745 0.089335
8.65943 11.69609 4.14562 -0.038159 -0.064111 -0.078446
7.86085 11.58235 3.00162 0.012869 0.095900 0.069686
7.06374 12.65413 2.59358 0.016952 -0.108508 -0.043332
7.06487 0.36926 3.33795 0.024603 0.098072 0.097123
7.90721 0.49674 4.44955 0.007376 -0.105557 -0.053369
8.70406 12.90634 4.84665 -0.011584 0.096997 0.040148
5.61177 1.72788 1.94481 -0.172372 0.104609 0.058978
4.41880 2.45518 2.04936 0.161959 -0.100662 -0.010533
3.77862 2.86413 0.88408 -0.130371 0.082919 0.033774
4.30075 2.54927 13.09949 0.193063 -0.123150 -0.018785
5.48935 1.81852 13.01816 -0.179694 0.105831 0.038397
6.15922 1.41793 0.70052 0.116422 -0.078042 -0.015264
12.12790 6.88618 10.95512 -0.035595 -0.020935 -0.018494
3.41182 8.49014 1.83385 -0.033906 -0.027814 -0.055717
6.21492 2.14736 8.83480 0.035613 0.023993 0.021576
8.44544 7.44508 12.36167 -0.004255 0.001848 -0.021661
13.45355 13.01492 4.39362 0.020702 0.014501 0.037964
12.34577 1.05364 10.90511 0.037814 -0.008966 -0.071163
6.75428 5.62722 4.89809 0.030100 -0.000564 -0.019156
3.78624 9.66910 9.47974 0.038799 -0.023721 -0.019743
12.11218 5.03897 7.33828 -0.015911 0.005639 0.020419
9.35792 10.57853 4.66479 0.015565 -0.009211 0.037726
3.80899 11.09761 6.71689 -0.061926 -0.022268 0.057127
12.23875 4.87185 12.11459 0.009207 -0.003921 0.013154
12.59597 8.98573 10.07406 0.015010 0.020842 -0.007703
3.11356 6.24158 2.43978 -0.016530 -0.022966 -0.004326
3.33746 10.48957 0.60389 -0.020962 -0.007071 -0.024232
12.31221 11.47160 12.64115 0.026774 0.003869 -0.027306
7.79891 1.05183 10.17840 0.131996 -0.248061 0.072801
4.82721 3.82333 7.98433 -0.164194 0.078624 -0.136312
9.79961 5.74586 13.27212 0.223132 -0.086231 0.176649
6.52608 8.41664 11.40431 -0.139145 0.239019 -0.048005
10.98388 2.77474 2.61275 0.012100 0.014590 0.077372
12.01041 11.29071 5.04869 -0.132478 -0.206058 -0.048718
1.50285 1.26519 4.58166 0.250594 0.216746 -0.157090
10.41364 13.31984 10.30771 -0.106865 -0.030616 0.031228
2.25843 3.71663 11.02476 -0.051605 -0.009074 -0.086295
1.23375 1.00860 10.83894 -0.022273 0.035786 0.031795
4.74190 4.43514 5.11766 -0.278487 -0.392462 -0.124106
8.21170 7.43859 4.88143 0.230698 0.132842 -0.096681
2.05379 8.10316 9.14974 -0.225099 -0.090154 0.040429
5.95581 10.59233 9.38876 0.296656 0.338564 0.140994
6.23226 1.44018 3.14714 0.033577 -0.037789 0.002040
10.58076 5.66327 9.00499 -0.005387 -0.024165 0.072071
13.11586 4.90989 5.21708 0.147748 -0.115724 -0.168252
8.82473 10.87886 6.93188 -0.046595 0.039603 0.060771
10.29312 9.68701 2.71632 0.018442 0.003707 -0.110389
1.35611 9.91169 11.91830 -0.006298 0.033134 -0.021416
1.04798 5.26939 0.46632 -0.008944 -0.064409 0.029725
5.25035 10.35886 2.41468 0.015632 0.008554 -0.021123
5.40694 11.61920 4.54560 0.012512 -0.000363 -0.008747
2.23260 9.21340 6.18697 -0.009758 -0.002255 0.013919
2.08853 7.94180 4.05793 -0.016429 -0.005450 0.008256
6.52136 11.56976 6.70230 0.059863 -0.067282 -0.029588
7.54135 0.08792 7.70636 0.004004 -0.007132 0.002881
3.63500 1.72295 8.49525 -0.059860 0.071246 0.040876
2.60871 13.15105 7.49497 -0.002692 0.011446 0.002798
5.40372 6.19062 9.69371 0.002718 0.022290 0.001705
8.97589 3.30259 11.85359 0.005523 -0.018858 0.004561
10.34001 7.69624 0.77535 -0.002754 -0.080512 0.066121
12.08509 9.42951 0.84256 0.020387 -0.005116 0.024827
10.19626 11.48345 11.04295 0.007718 0.074252 -0.060211
8.45441 9.74196 10.94212 -0.000241 0.003160 -0.017855
1.24313 11.84753 0.10578 0.034625 -0.013270 -0.027989
1.80512 12.53640 2.42077 -0.009576 -0.003751 -0.017926
11.14271 13.06590 3.24667 -0.057927 0.022054 0.043501
10.58330 12.27798 0.97943 -0.026515 0.004734 0.002140
1.47585 1.83018 7.60998 0.004434 -0.004235 0.008896
10.98747 12.22857 7.70571 -0.025942 -0.020681 -0.004599
9.86715 1.11696 11.94144 -0.042483 -0.022239 -0.031089
9.22261 1.89258 0.70969 -0.002240 -0.007184 -0.017280
13.34330 2.68059 1.64143 0.044090 0.017785 0.043231
0.47498 1.85629 12.88748 -0.008760 0.000156 0.012965
9.01511 4.06793 1.18566 0.009651 0.005021 -0.101873
7.09824 5.24071 2.23050 -0.017971 0.012881 -0.016891
8.54135 4.13916 6.12399 -0.007254 0.003245 0.094896
10.44270 2.90708 5.06975 0.023490 -0.012267 0.010729
7.29200 9.09846 7.22291 0.013167 0.028011 0.010952
3.17403 6.15813 7.16513 -0.020848 -0.031856 -0.015187
1.13670 10.14522 9.29037 -0.055865 -0.083729 -0.046533
13.51201 12.13519 9.93878 0.011600 -0.013360 -0.008938
3.60367 0.32641 11.53708 0.035294 0.058701 0.039879
4.77087 11.68268 11.02920 -0.019816 0.013399 -0.000410
13.29858 3.36748 11.21629 0.011283 -0.000898 -0.008157
11.58043 3.42818 9.42130 0.031032 0.001235 0.002080
1.18033 5.00877 6.92575 0.017956 0.057533 -0.110222
2.91482 4.40238 8.57832 -0.021732 -0.010791 -0.002928
11.88426 7.29038 3.72085 0.003570 0.000760 -0.031618
9.78765 8.42329 8.21451 -0.001614 -0.009706 0.010016
7.84009 10.64592 2.44829 -0.010004 -0.051130 -0.032548
6.40794 12.53768 1.73260 -0.010562 -0.003830 -0.016594
7.89423 1.43098 5.00364 -0.001123 0.054232 0.027507
9.33717 13.00217 5.72665 -0.003476 0.004475 0.003647
4.02905 2.70180 3.03552 -0.020678 0.017934 0.071288
2.85631 3.44406 0.96038 0.025097 -0.008048 0.013095
5.90719 1.54375 12.05252 0.037299 -0.024563 -0.078878
7.09680 0.86993 0.62322 0.024586 -0.013101 -0.008601
11.34153 6.63486 10.34797 -0.002892 -0.004038 -0.005544
3.78342 2.87307 12.20132 -0.055323 0.027769 -0.064888
-----------------------------------------------------------------------------------
total drift: -0.006316 -0.042606 0.056126
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5837626683 eV
energy without entropy= -1428.6338048117 energy(sigma->0) = -1428.60044338
d Force =-0.1499021E-01[-0.637E-01, 0.337E-01] d Energy =-0.1468641E-01-0.304E-03
d Force =-0.5945627E+02[-0.597E+02,-0.593E+02] d Ewald =-0.5945609E+02-0.182E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.014686 1 .order 0.014990 -0.033705 0.063685
(g-gl).g = 0.455E-01 g.g = 0.461E-01 gl.gl = 0.597E-01
g(Force) = 0.461E-01 g(Stress)= 0.000E+00 ortho = 0.715E-04
gamma = 0.76320
trial = 0.73024
opt step = 0.25583 (harmonic = 0.25272) maximal distance =0.00241854
next E = -1428.604366 (d E = -0.00592)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1745703E-01 (-0.2241761E+00)
number of electron 692.0000003 magnetization
augmentation part 29.5059719 magnetization
free energy = -0.142860122483E+04 energy without entropy= -0.142865094537E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3963450E-02 (-0.6374802E-02)
number of electron 692.0000003 magnetization
augmentation part 29.5061919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9143
0.9143
free energy = -0.142860518828E+04 energy without entropy= -0.142865489694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.7263348E-03 (-0.2267783E-03)
number of electron 692.0000003 magnetization
augmentation part 29.5019927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
0.9799 1.6818
free energy = -0.142860446194E+04 energy without entropy= -0.142865409471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1078933E-03 (-0.1281850E-03)
number of electron 692.0000003 magnetization
augmentation part 29.5019385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
2.1453 0.9849 0.9849
free energy = -0.142860435405E+04 energy without entropy= -0.142865394693E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.5774826E-05 (-0.1943697E-04)
number of electron 692.0000003 magnetization
augmentation part 29.5037704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
2.3078 1.0314 1.0314 0.9452
free energy = -0.142860435983E+04 energy without entropy= -0.142865386733E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1815417E-05 (-0.2855404E-05)
number of electron 692.0000003 magnetization
augmentation part 29.5037704 magnetization
free energy = -0.142860435801E+04 energy without entropy= -0.142865390848E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1591 2 -55.2452 3 -55.2642 4 -57.1817 5 -55.1049
6 -55.3096 7 -55.3256 8 -55.2095 9 -57.2448 10 -57.2650
11 -55.3559 12 -54.4386 13 -54.3180 14 -55.8705 15 -54.3740
16 -54.4898 17 -55.6896 18 -54.2687 19 -54.3664 20 -55.4147
21 -54.4193 22 -54.2594 23 -57.4319 24 -55.5420 25 -55.5377
26 -57.4712 27 -55.4427 28 -55.5487 29 -55.5122 30 -55.3640
31 -57.4064 32 -57.4584 33 -55.3373 34 -54.1372 35 -54.0874
36 -55.4471 37 -53.8990 38 -54.1608 39 -55.5972 40 -54.1666
41 -54.3297 42 -55.2778 43 -54.2880 44 -54.1455 45 -57.3168
46 -55.3448 47 -55.4273 48 -57.3153 49 -55.2956 50 -55.4993
51 -55.2678 52 -55.2156 53 -56.9560 54 -57.5132 55 -55.3957
56 -54.2264 57 -54.3128 58 -55.7249 59 -54.2034 60 -54.2960
61 -56.0012 62 -54.4028 63 -54.5796 64 -55.4280 65 -54.6855
66 -54.5303 67 -57.2309 68 -55.4033 69 -55.4029 70 -57.2912
71 -55.2462 72 -55.3485 73 -55.3920 74 -55.3254 75 -57.3300
76 -57.1882 77 -55.3309 78 -54.1891 79 -54.2410 80 -55.7688
81 -54.1579 82 -54.2077 83 -56.4619 84 -55.0438 85 -55.0391
86 -56.0582 87 -55.1983 88 -54.6410 89 -57.8787 90 -55.6092
91 -55.6160 92 -57.7256 93 -55.4250 94 -55.4524 95 -55.4332
96 -55.4127 97 -57.3586 98 -57.3031 99 -55.4650 100 -54.5591
101 -54.4472 102 -55.8779 103 -54.3302 104 -54.5369 105 -55.4804
106 -53.8097 107 -53.8684 108 -53.6741 109 -53.9984 110 -54.0636
111 -70.2864 112 -70.6144 113 -70.9135 114 -70.8744 115 -70.7006
116 -70.5814 117 -70.6013 118 -70.7044 119 -71.1930 120 -70.8050
121 -77.2594 122 -75.8486 123 -75.8222 124 -75.9443 125 -75.9989
126 -76.8683 127 -76.1055 128 -76.1875 129 -76.1460 130 -76.1608
131 -77.3132 132 -76.0943 133 -75.9522 134 -75.5343 135 -75.7624
136 -77.1964 137 -75.8630 138 -76.0224 139 -76.0108 140 -75.8981
141 -77.1359 142 -76.6976 143 -76.4474 144 -76.0720 145 -75.9917
146 -37.9586 147 -38.1093 148 -37.6203 149 -37.6327 150 -37.7550
151 -37.7647 152 -37.4948 153 -37.5124 154 -37.7530 155 -37.6523
156 -38.4095 157 -38.2232 158 -37.2948 159 -37.4227 160 -36.9717
161 -37.2933 162 -37.3520 163 -37.4356 164 -37.5951 165 -37.4525
166 -38.2948 167 -38.1284 168 -37.2632 169 -37.7327 170 -37.4312
171 -37.4510 172 -37.6378 173 -37.7343 174 -38.0464 175 -37.8802
176 -38.1738 177 -38.2642 178 -37.2847 179 -37.6845 180 -37.3865
181 -37.2124 182 -37.8804 183 -38.1216 184 -38.1932 185 -37.7651
186 -38.3360 187 -38.3669 188 -37.7150 189 -37.7564 190 -37.6109
191 -37.8209 192 -36.9012 193 -37.0504 194 -37.3568 195 -37.5880
196 -39.8665 197 -36.8377
E-fermi : -0.4078 XC(G=0): -7.3483 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9872 2.00000
2 -22.6580 2.00000
3 -22.6517 2.00000
4 -22.6277 2.00000
5 -22.6160 2.00000
6 -22.5782 2.00000
7 -22.5446 2.00000
8 -22.5360 2.00000
9 -22.4692 2.00000
10 -22.4502 2.00000
11 -22.4011 2.00000
12 -22.3916 2.00000
13 -22.3571 2.00000
14 -22.2747 2.00000
15 -22.2310 2.00000
16 -22.1075 2.00000
17 -22.0934 2.00000
18 -21.9841 2.00000
19 -21.9415 2.00000
20 -21.8918 2.00000
21 -21.8908 2.00000
22 -21.8749 2.00000
23 -21.8006 2.00000
24 -21.7464 2.00000
25 -21.4896 2.00000
26 -20.2704 2.00000
27 -19.9474 2.00000
28 -19.8791 2.00000
29 -19.8699 2.00000
30 -19.7750 2.00000
31 -19.7353 2.00000
32 -19.7169 2.00000
33 -19.6875 2.00000
34 -19.6474 2.00000
35 -19.3868 2.00000
36 -18.1620 2.00000
37 -18.1017 2.00000
38 -17.9801 2.00000
39 -17.9303 2.00000
40 -17.7415 2.00000
41 -17.2812 2.00000
42 -17.1355 2.00000
43 -17.1175 2.00000
44 -16.9767 2.00000
45 -16.9062 2.00000
46 -16.8474 2.00000
47 -16.7717 2.00000
48 -16.6960 2.00000
49 -16.5970 2.00000
50 -16.4104 2.00000
51 -16.0204 2.00000
52 -15.9546 2.00000
53 -15.8616 2.00000
54 -15.7574 2.00000
55 -15.6200 2.00000
56 -15.3622 2.00000
57 -15.2703 2.00000
58 -15.2502 2.00000
59 -15.0641 2.00000
60 -15.0003 2.00000
61 -14.9826 2.00000
62 -14.7858 2.00000
63 -14.7520 2.00000
64 -14.7229 2.00000
65 -14.4253 2.00000
66 -14.3349 2.00000
67 -14.2933 2.00000
68 -14.2232 2.00000
69 -14.1982 2.00000
70 -14.1791 2.00000
71 -14.0906 2.00000
72 -14.0435 2.00000
73 -13.9998 2.00000
74 -13.9756 2.00000
75 -13.9313 2.00000
76 -13.8713 2.00000
77 -13.7168 2.00000
78 -13.6547 2.00000
79 -13.4945 2.00000
80 -13.3912 2.00000
81 -13.0425 2.00000
82 -12.9220 2.00000
83 -12.8776 2.00000
84 -12.7728 2.00000
85 -12.6636 2.00000
86 -12.5548 2.00000
87 -12.5346 2.00000
88 -12.5071 2.00000
89 -12.4489 2.00000
90 -12.2895 2.00000
91 -12.1690 2.00000
92 -11.9960 2.00000
93 -11.9539 2.00000
94 -11.7368 2.00000
95 -11.6878 2.00000
96 -11.6234 2.00000
97 -11.4600 2.00000
98 -11.4501 2.00000
99 -11.3240 2.00000
100 -11.2054 2.00000
101 -11.1727 2.00000
102 -11.0732 2.00000
103 -11.0430 2.00000
104 -10.9908 2.00000
105 -10.9704 2.00000
106 -10.9009 2.00000
107 -10.8361 2.00000
108 -10.6922 2.00000
109 -10.6500 2.00000
110 -10.5729 2.00000
111 -10.5446 2.00000
112 -10.5325 2.00000
113 -10.4229 2.00000
114 -10.3803 2.00000
115 -10.3337 2.00000
116 -10.2682 2.00000
117 -10.2664 2.00000
118 -10.2029 2.00000
119 -10.1857 2.00000
120 -10.1016 2.00000
121 -10.0589 2.00000
122 -10.0060 2.00000
123 -9.9219 2.00000
124 -9.8036 2.00000
125 -9.7171 2.00000
126 -9.5733 2.00000
127 -9.4747 2.00000
128 -9.4219 2.00000
129 -9.3336 2.00000
130 -9.2242 2.00000
131 -9.1782 2.00000
132 -9.1207 2.00000
133 -9.0989 2.00000
134 -9.0458 2.00000
135 -8.9508 2.00000
136 -8.8615 2.00000
137 -8.8176 2.00000
138 -8.8007 2.00000
139 -8.7909 2.00000
140 -8.7089 2.00000
141 -8.6965 2.00000
142 -8.4694 2.00000
143 -8.4069 2.00000
144 -8.3462 2.00000
145 -8.2872 2.00000
146 -8.1390 2.00000
147 -8.1034 2.00000
148 -8.0748 2.00000
149 -8.0051 2.00000
150 -7.8993 2.00000
151 -7.8576 2.00000
152 -7.8409 2.00000
153 -7.7919 2.00000
154 -7.7816 2.00000
155 -7.7101 2.00000
156 -7.6657 2.00000
157 -7.6241 2.00000
158 -7.5721 2.00000
159 -7.5265 2.00000
160 -7.4200 2.00000
161 -7.3878 2.00000
162 -7.3420 2.00000
163 -7.2955 2.00000
164 -7.2140 2.00000
165 -7.1963 2.00000
166 -7.1593 2.00000
167 -7.1397 2.00000
168 -7.1242 2.00000
169 -7.1151 2.00000
170 -7.0984 2.00000
171 -7.0558 2.00000
172 -7.0318 2.00000
173 -7.0250 2.00000
174 -7.0043 2.00000
175 -6.9621 2.00000
176 -6.9346 2.00000
177 -6.9126 2.00000
178 -6.8874 2.00000
179 -6.8541 2.00000
180 -6.8201 2.00000
181 -6.8102 2.00000
182 -6.7934 2.00000
183 -6.7491 2.00000
184 -6.7376 2.00000
185 -6.6887 2.00000
186 -6.6854 2.00000
187 -6.6628 2.00000
188 -6.6355 2.00000
189 -6.5889 2.00000
190 -6.5720 2.00000
191 -6.5229 2.00000
192 -6.4785 2.00000
193 -6.4594 2.00000
194 -6.4419 2.00000
195 -6.3986 2.00000
196 -6.3827 2.00000
197 -6.3771 2.00000
198 -6.3538 2.00000
199 -6.3337 2.00000
200 -6.2934 2.00000
201 -6.2700 2.00000
202 -6.2298 2.00000
203 -6.1989 2.00000
204 -6.1824 2.00000
205 -6.1470 2.00000
206 -6.1265 2.00000
207 -6.1041 2.00000
208 -6.0966 2.00000
209 -6.0509 2.00000
210 -6.0258 2.00000
211 -6.0059 2.00000
212 -5.9929 2.00000
213 -5.9535 2.00000
214 -5.9450 2.00000
215 -5.9197 2.00000
216 -5.9067 2.00000
217 -5.8909 2.00000
218 -5.8685 2.00000
219 -5.8522 2.00000
220 -5.8265 2.00000
221 -5.7978 2.00000
222 -5.7692 2.00000
223 -5.7590 2.00000
224 -5.7160 2.00000
225 -5.6961 2.00000
226 -5.6805 2.00000
227 -5.6384 2.00000
228 -5.6193 2.00000
229 -5.5760 2.00000
230 -5.5520 2.00000
231 -5.5320 2.00000
232 -5.5227 2.00000
233 -5.5173 2.00000
234 -5.4642 2.00000
235 -5.4513 2.00000
236 -5.4002 2.00000
237 -5.3805 2.00000
238 -5.3592 2.00000
239 -5.3278 2.00000
240 -5.3088 2.00000
241 -5.2831 2.00000
242 -5.2540 2.00000
243 -5.2412 2.00000
244 -5.2134 2.00000
245 -5.1917 2.00000
246 -5.1807 2.00000
247 -5.1178 2.00000
248 -5.1038 2.00000
249 -5.0964 2.00000
250 -5.0765 2.00000
251 -5.0579 2.00000
252 -5.0136 2.00000
253 -4.9816 2.00000
254 -4.9660 2.00000
255 -4.9385 2.00000
256 -4.9201 2.00000
257 -4.8526 2.00000
258 -4.8421 2.00000
259 -4.8175 2.00000
260 -4.7844 2.00000
261 -4.7679 2.00000
262 -4.7398 2.00000
263 -4.6955 2.00000
264 -4.6411 2.00000
265 -4.6296 2.00000
266 -4.5635 2.00000
267 -4.4931 2.00000
268 -4.4017 2.00000
269 -4.3455 2.00000
270 -4.3205 2.00000
271 -4.2961 2.00000
272 -4.1514 2.00000
273 -4.1441 2.00000
274 -4.1150 2.00000
275 -4.0827 2.00000
276 -3.9951 2.00000
277 -3.9920 2.00000
278 -3.8728 2.00000
279 -3.8149 2.00000
280 -3.7140 2.00000
281 -3.6099 2.00000
282 -3.5648 2.00000
283 -3.4501 2.00000
284 -3.4436 2.00000
285 -3.4296 2.00000
286 -3.4093 2.00000
287 -3.2748 2.00000
288 -3.1354 2.00000
289 -3.0625 2.00000
290 -2.9876 2.00000
291 -2.9318 2.00000
292 -2.9018 2.00000
293 -2.8723 2.00000
294 -2.8681 2.00000
295 -2.8484 2.00000
296 -2.8103 2.00000
297 -2.7860 2.00000
298 -2.7561 2.00000
299 -2.7441 2.00000
300 -2.6834 2.00000
301 -2.6338 2.00000
302 -2.6280 2.00000
303 -2.6035 2.00000
304 -2.5618 2.00000
305 -2.5180 2.00000
306 -2.4926 2.00000
307 -2.4757 2.00000
308 -2.3924 2.00000
309 -2.3773 2.00000
310 -2.3731 2.00000
311 -2.3585 2.00000
312 -2.3242 2.00000
313 -2.2992 2.00000
314 -2.2919 2.00000
315 -2.2393 2.00000
316 -2.2234 2.00000
317 -2.1876 2.00000
318 -2.0777 2.00000
319 -1.9912 2.00000
320 -1.9376 2.00000
321 -1.9050 2.00000
322 -1.8618 2.00000
323 -1.8507 2.00000
324 -1.8201 2.00000
325 -1.8071 2.00000
326 -1.7939 2.00000
327 -1.7755 2.00000
328 -1.7455 2.00000
329 -1.6953 2.00000
330 -1.6475 2.00000
331 -1.6443 2.00000
332 -1.5704 2.00000
333 -1.5570 2.00000
334 -1.5092 2.00000
335 -1.5051 2.00000
336 -1.4766 2.00000
337 -1.4601 2.00000
338 -1.4158 2.00000
339 -1.3923 2.00000
340 -1.3200 2.00000
341 -1.2128 2.00000
342 -0.8993 2.00280
343 -0.7266 2.04670
344 -0.6582 2.07070
345 -0.5662 1.97581
346 -0.5435 1.90400
347 0.4935 -0.00000
348 0.5967 -0.00000
349 0.7944 -0.00000
350 0.8499 -0.00000
351 1.0255 -0.00000
352 1.1493 -0.00000
353 1.6012 -0.00000
354 1.6196 -0.00000
355 1.7699 -0.00000
356 1.7940 -0.00000
357 1.8480 -0.00000
358 1.9138 -0.00000
359 1.9275 -0.00000
360 2.1206 -0.00000
361 2.1770 -0.00000
362 2.6807 -0.00000
363 2.9138 -0.00000
364 3.0125 -0.00000
365 3.0248 -0.00000
366 3.0770 -0.00000
367 3.1649 -0.00000
368 3.1929 -0.00000
369 3.2206 -0.00000
370 3.3012 -0.00000
371 3.3148 -0.00000
372 3.3539 -0.00000
373 3.3783 -0.00000
374 3.4753 -0.00000
375 3.5429 -0.00000
376 3.5462 -0.00000
377 3.5867 -0.00000
378 3.6082 -0.00000
379 3.6870 -0.00000
380 3.7712 -0.00000
381 3.8096 -0.00000
382 3.9839 -0.00000
383 4.0688 -0.00000
384 4.1696 -0.00000
385 4.3946 -0.00000
386 4.5593 -0.00000
387 4.5934 -0.00000
388 4.6236 -0.00000
389 4.6477 -0.00000
390 4.6649 -0.00000
391 4.7213 -0.00000
392 4.7576 -0.00000
393 4.7990 -0.00000
394 4.8176 -0.00000
395 4.8692 -0.00000
396 4.9344 0.00000
397 4.9525 0.00000
398 4.9789 0.00000
399 5.0035 0.00000
400 5.0259 0.00000
401 5.0392 0.00000
402 5.0867 0.00000
403 5.0996 0.00000
404 5.1323 0.00000
405 5.2158 0.00000
406 5.2401 0.00000
407 5.3642 0.00000
408 5.4139 0.00000
409 5.4590 0.00000
410 5.5266 0.00000
411 5.6006 0.00000
412 5.6591 0.00000
413 5.6997 0.00000
414 5.7948 0.00000
415 5.8715 0.00000
416 5.9378 0.00000
417 5.9802 0.00000
418 6.0770 0.00000
419 6.1440 0.00000
420 6.1661 0.00000
421 6.2087 0.00000
422 6.2681 0.00000
423 6.3180 0.00000
424 6.3549 0.00000
425 6.3594 0.00000
426 6.4241 0.00000
427 6.5067 0.00000
428 6.5564 0.00000
429 6.5891 0.00000
430 6.6651 0.00000
431 6.6924 0.00000
432 6.7124 0.00000
433 6.7242 0.00000
434 6.7712 0.00000
435 6.7865 0.00000
436 6.8450 0.00000
437 6.8769 0.00000
438 6.9050 0.00000
439 6.9288 0.00000
440 6.9898 0.00000
441 6.9984 0.00000
442 7.0276 0.00000
443 7.0707 0.00000
444 7.1230 0.00000
445 7.1350 0.00000
446 7.1689 0.00000
447 7.1906 0.00000
448 7.2211 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.452 -0.032 -0.318 -0.105 -0.003 -0.071
-4.354 2.231 0.285 0.053 0.243 0.067 0.003 0.046
-0.452 0.285 1.884 -0.201 0.247 0.203 -0.039 0.035
-0.032 0.053 -0.201 1.396 0.207 -0.039 0.118 0.027
-0.318 0.243 0.247 0.207 1.530 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3750.16198 98.00859 -2965.22671 -204.61862 2268.35120 1114.01944
Hartree 6025.68588 9676.92714 6539.81731 -325.39663 1160.02129 205.82308
E(xc) -2772.08566 -2774.22869 -2771.99173 0.98036 5.80241 4.87237
Local -10902.39072-18499.14785-12264.73053 556.85817 -3356.91422 -1240.97260
n-local -1259.57358 -1258.47346 -1257.56369 -8.16442 0.01553 -5.12162
augment 137.04155 139.43300 140.87873 -0.37690 2.26788 0.26207
Kinetic 11602.63646 11705.21208 11663.96194 -16.85095 -81.26973 -75.13746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.0336682 -16.4548251 -19.0403034 2.4310088 -1.7256411 3.7452763
in kB -15.0221932 -10.7315760 -12.4177840 1.5854654 -1.1254358 2.4426098
external PRESSURE = -12.7238510 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.486E+02 -.134E+02 -.769E+02 0.522E+02 0.145E+02 0.792E+02 -.355E+01 -.113E+01 -.225E+01 0.482E-03 -.114E-02 -.401E-03
-.554E+02 0.704E+02 -.960E+02 0.559E+02 -.711E+02 0.966E+02 -.514E+00 0.661E+00 -.568E+00 0.762E-03 0.112E-03 -.855E-03
-.518E+02 -.259E+02 -.183E+02 0.525E+02 0.270E+02 0.181E+02 -.602E+00 -.104E+01 0.221E+00 0.605E-03 0.156E-02 -.613E-03
-.301E+02 -.355E+01 -.345E+01 0.336E+02 0.440E+01 0.609E+01 -.356E+01 -.846E+00 -.263E+01 0.611E-03 0.189E-02 0.846E-04
-.540E+02 -.759E+02 -.480E+01 0.542E+02 0.792E+02 0.314E+01 -.162E+00 -.337E+01 0.166E+01 0.561E-04 0.217E-02 -.984E-03
-.590E+02 -.870E+01 0.213E+01 0.585E+02 0.919E+01 -.327E+01 0.527E+00 -.493E+00 0.113E+01 -.183E-03 0.202E-02 -.113E-02
-.393E+02 0.109E+03 -.437E+02 0.388E+02 -.110E+03 0.434E+02 0.444E+00 0.106E+01 0.263E+00 -.103E-03 0.120E-03 -.974E-03
-.354E+02 0.148E+03 -.125E+03 0.351E+02 -.151E+03 0.126E+03 0.251E+00 0.291E+01 -.117E+01 0.688E-03 0.283E-04 -.138E-02
-.907E+01 0.697E+02 0.271E+02 0.653E+01 -.704E+02 -.305E+02 0.253E+01 0.786E+00 0.345E+01 -.156E-03 0.902E-03 -.617E-03
-.436E+02 0.226E+02 0.227E+02 0.407E+02 -.245E+02 -.255E+02 0.289E+01 0.193E+01 0.286E+01 -.725E-03 0.148E-02 -.960E-03
-.336E+02 0.231E+02 0.854E+01 0.349E+02 -.206E+02 -.301E+01 -.133E+01 -.251E+01 -.556E+01 -.652E-03 0.756E-03 0.845E-04
-.976E+02 -.436E+02 0.117E+03 0.991E+02 0.443E+02 -.118E+03 -.153E+01 -.702E+00 0.127E+01 -.988E-03 -.220E-03 -.879E-03
-.617E+02 -.904E+02 0.923E+02 0.636E+02 0.919E+02 -.929E+02 -.194E+01 -.145E+01 0.589E+00 -.923E-03 -.726E-03 0.538E-03
0.365E+02 -.319E+01 0.101E+03 -.366E+02 -.441E-01 -.108E+03 0.125E+00 0.324E+01 0.674E+01 -.104E-02 -.719E-03 0.176E-02
0.147E+03 0.608E+02 -.560E+01 -.149E+03 -.614E+02 0.666E+01 0.136E+01 0.629E+00 -.105E+01 -.618E-03 -.568E-04 0.149E-02
0.129E+03 0.998E+02 0.436E+01 -.130E+03 -.101E+03 -.437E+01 0.147E+01 0.899E+00 -.160E-01 -.669E-03 0.318E-03 0.478E-03
-.135E+02 -.720E+02 0.705E+02 0.171E+02 0.785E+02 -.688E+02 -.360E+01 -.656E+01 -.172E+01 -.213E-02 -.322E-02 0.148E-02
-.104E+03 0.107E+02 0.628E+02 0.106E+03 -.123E+02 -.631E+02 -.194E+01 0.161E+01 0.275E+00 -.561E-03 -.257E-02 0.881E-03
-.140E+03 -.165E+02 0.236E+02 0.143E+03 0.161E+02 -.239E+02 -.225E+01 0.419E+00 0.346E+00 0.164E-02 -.401E-03 0.192E-02
-.253E+02 -.272E+01 0.362E+02 0.228E+02 -.262E+01 -.393E+02 0.253E+01 0.538E+01 0.316E+01 -.412E-03 0.698E-03 0.300E-02
0.631E+02 -.845E+02 0.124E+02 -.645E+02 0.854E+02 -.117E+02 0.144E+01 -.834E+00 -.722E+00 -.164E-02 -.103E-03 0.340E-02
0.930E+02 -.604E+02 0.640E+02 -.950E+02 0.605E+02 -.641E+02 0.199E+01 -.664E-01 0.595E-01 -.345E-02 -.208E-02 0.252E-02
-.341E+02 -.163E+02 -.257E+02 0.350E+02 0.199E+02 0.280E+02 -.906E+00 -.355E+01 -.231E+01 -.703E-03 0.178E-02 0.709E-03
-.432E+02 0.293E+02 -.466E+02 0.442E+02 -.293E+02 0.475E+02 -.950E+00 -.459E-01 -.912E+00 0.427E-03 -.228E-03 0.603E-03
0.354E+02 -.467E+02 -.110E+02 -.358E+02 0.478E+02 0.113E+02 0.484E+00 -.112E+01 -.337E+00 -.636E-03 0.472E-03 0.620E-03
-.289E+02 -.315E+02 -.228E+02 0.304E+02 0.345E+02 0.258E+02 -.157E+01 -.296E+01 -.296E+01 0.153E-02 -.323E-03 0.378E-02
0.107E+03 -.650E+02 -.298E+01 -.109E+03 0.668E+02 0.171E+01 0.232E+01 -.180E+01 0.126E+01 -.145E-02 0.137E-02 -.476E-03
0.986E+02 -.194E+02 -.287E+02 -.995E+02 0.194E+02 0.280E+02 0.890E+00 0.211E-01 0.762E+00 -.132E-03 0.631E-03 -.379E-03
0.286E+02 0.529E+02 -.658E+02 -.282E+02 -.542E+02 0.657E+02 -.403E+00 0.127E+01 0.121E+00 0.252E-03 0.694E-03 -.819E-03
-.479E+02 0.840E+02 -.772E+02 0.503E+02 -.861E+02 0.789E+02 -.247E+01 0.215E+01 -.165E+01 0.129E-02 -.116E-02 -.152E-03
0.831E+02 0.263E+02 -.409E+02 -.852E+02 -.293E+02 0.384E+02 0.207E+01 0.297E+01 0.248E+01 -.279E-02 0.153E-02 -.404E-02
0.642E+02 0.175E+02 -.500E+02 -.655E+02 -.213E+02 0.483E+02 0.124E+01 0.374E+01 0.172E+01 0.137E-02 -.196E-02 -.328E-03
0.790E+02 -.550E+02 -.585E+02 -.748E+02 0.605E+02 0.594E+02 -.420E+01 -.549E+01 -.852E+00 -.425E-04 0.297E-03 -.987E-03
0.263E+02 0.602E+02 -.141E+03 -.259E+02 -.616E+02 0.144E+03 -.425E+00 0.134E+01 -.253E+01 0.829E-03 0.293E-02 -.203E-02
-.404E+02 0.552E+02 -.125E+03 0.414E+02 -.557E+02 0.127E+03 -.107E+01 0.463E+00 -.147E+01 0.116E-02 0.308E-02 -.160E-02
0.707E+02 0.119E+02 -.236E+01 -.761E+02 -.166E+02 0.212E+01 0.539E+01 0.469E+01 0.219E+00 0.244E-02 0.267E-02 0.164E-03
0.117E+03 -.865E+02 0.775E+02 -.117E+03 0.891E+02 -.797E+02 0.623E+00 -.260E+01 0.215E+01 0.242E-02 0.562E-03 0.218E-02
0.135E+03 -.807E+02 0.657E+02 -.136E+03 0.817E+02 -.678E+02 0.107E+01 -.974E+00 0.205E+01 0.107E-02 0.397E-03 0.558E-03
-.430E+02 -.836E+01 -.540E+02 0.447E+02 0.106E+02 0.604E+02 -.169E+01 -.224E+01 -.639E+01 0.753E-03 0.266E-03 -.237E-02
-.163E+03 0.345E+01 0.331E+01 0.165E+03 -.411E+01 -.446E+01 -.203E+01 0.640E+00 0.113E+01 -.150E-02 -.408E-04 -.326E-02
-.190E+03 -.177E+02 -.243E+02 0.192E+03 0.173E+02 0.244E+02 -.219E+01 0.377E+00 -.134E+00 -.543E-03 -.116E-03 -.823E-03
-.767E+02 -.294E+02 0.196E+02 0.760E+02 0.284E+02 -.261E+02 0.703E+00 0.990E+00 0.652E+01 0.209E-03 -.623E-03 -.121E-02
0.806E+02 -.502E+02 -.406E+02 -.820E+02 0.507E+02 0.413E+02 0.142E+01 -.490E+00 -.658E+00 0.212E-02 -.120E-03 -.131E-02
0.130E+03 -.971E+01 -.151E+02 -.132E+03 0.994E+01 0.147E+02 0.213E+01 -.247E+00 0.290E+00 0.145E-02 -.270E-03 -.361E-02
-.295E+02 -.773E+01 -.354E+02 0.293E+02 0.973E+01 0.393E+02 0.247E+00 -.200E+01 -.389E+01 0.191E-02 0.636E-03 -.544E-03
0.484E+02 0.301E+02 0.843E+01 -.492E+02 -.304E+02 -.746E+01 0.838E+00 0.284E+00 -.999E+00 0.529E-03 -.127E-02 0.870E-03
-.522E+02 -.606E+02 0.582E+02 0.529E+02 0.616E+02 -.578E+02 -.631E+00 -.992E+00 -.482E+00 -.150E-03 -.205E-02 0.112E-02
-.406E+02 -.477E+02 0.122E+02 0.398E+02 0.484E+02 -.805E+01 0.762E+00 -.681E+00 -.408E+01 -.357E-02 -.492E-02 0.658E-03
-.103E+03 -.786E+02 0.984E+02 0.105E+03 0.805E+02 -.985E+02 -.242E+01 -.185E+01 0.111E+00 0.549E-03 -.124E-02 0.215E-02
-.196E+02 -.174E+02 0.915E+02 0.204E+02 0.174E+02 -.921E+02 -.754E+00 0.840E-01 0.624E+00 0.221E-03 -.144E-02 0.261E-02
0.114E+03 0.450E+02 0.793E+02 -.115E+03 -.457E+02 -.796E+02 0.930E+00 0.707E+00 0.334E+00 0.151E-02 -.581E-03 0.258E-02
0.138E+03 0.836E+02 0.268E+02 -.141E+03 -.859E+02 -.266E+02 0.258E+01 0.227E+01 -.248E+00 0.628E-03 -.147E-02 0.883E-03
0.743E+02 0.294E+02 0.630E+02 -.731E+02 -.306E+02 -.666E+02 -.122E+01 0.115E+01 0.361E+01 0.455E-02 0.125E-02 0.249E-02
-.179E+02 -.442E+02 0.117E+02 0.169E+02 0.476E+02 -.162E+02 0.104E+01 -.338E+01 0.450E+01 0.793E-05 -.203E-02 0.274E-02
0.378E+02 -.162E+02 -.689E+02 -.395E+02 0.179E+02 0.746E+02 0.170E+01 -.175E+01 -.574E+01 0.119E-02 -.176E-02 -.113E-02
0.161E+03 0.211E+02 0.548E+01 -.163E+03 -.218E+02 -.703E+01 0.243E+01 0.727E+00 0.151E+01 0.176E-02 -.121E-02 -.145E-02
0.157E+03 0.154E+02 -.279E+02 -.159E+03 -.160E+02 0.276E+02 0.153E+01 0.601E+00 0.246E+00 0.110E-02 -.182E-02 -.146E-02
-.161E+02 -.384E+02 -.264E+02 0.179E+02 0.366E+02 0.191E+02 -.178E+01 0.182E+01 0.728E+01 0.190E-02 -.265E-02 -.279E-02
-.151E+03 -.870E+02 -.125E+03 0.153E+03 0.878E+02 0.126E+03 -.173E+01 -.714E+00 -.863E+00 0.137E-03 -.206E-02 -.157E-02
-.145E+03 -.397E+02 -.992E+02 0.147E+03 0.395E+02 0.995E+02 -.229E+01 0.272E+00 -.328E+00 0.146E-02 -.235E-02 -.225E-02
0.273E+01 -.254E+02 -.155E+02 -.877E+01 0.289E+02 0.179E+02 0.601E+01 -.344E+01 -.245E+01 0.275E-02 -.191E-02 -.219E-02
0.367E+02 -.372E+02 0.104E+03 -.372E+02 0.378E+02 -.107E+03 0.448E+00 -.543E+00 0.261E+01 0.992E-03 -.482E-03 -.212E-02
0.969E+02 -.618E+02 0.128E+03 -.978E+02 0.627E+02 -.129E+03 0.883E+00 -.925E+00 0.111E+01 0.511E-03 0.101E-02 -.151E-02
0.315E+02 0.405E+02 0.469E+02 -.279E+02 -.444E+02 -.499E+02 -.367E+01 0.387E+01 0.305E+01 -.580E-03 0.238E-02 0.142E-02
-.167E+02 0.500E+02 -.115E+03 0.166E+02 -.498E+02 0.116E+03 0.311E-01 -.211E+00 -.937E+00 0.119E-02 0.697E-03 0.996E-03
-.755E+02 0.539E+02 -.954E+02 0.764E+02 -.547E+02 0.965E+02 -.974E+00 0.793E+00 -.115E+01 0.119E-02 -.472E-03 0.672E-03
0.550E+02 -.190E+01 0.405E+02 -.566E+02 0.464E+01 -.377E+02 0.164E+01 -.273E+01 -.281E+01 0.100E-02 0.480E-02 0.218E-02
0.828E+02 0.512E+02 0.433E+02 -.839E+02 -.517E+02 -.430E+02 0.109E+01 0.530E+00 -.408E+00 -.392E-03 0.159E-02 0.170E-02
-.308E+02 -.231E+02 0.203E+02 0.310E+02 0.240E+02 -.196E+02 -.179E+00 -.983E+00 -.681E+00 -.366E-04 0.639E-03 0.135E-02
0.399E+02 -.107E+02 0.203E+02 -.423E+02 0.125E+02 -.172E+02 0.245E+01 -.174E+01 -.305E+01 -.379E-02 0.748E-04 0.310E-02
-.117E+03 -.448E+02 -.484E+01 0.120E+03 0.470E+02 0.479E+01 -.264E+01 -.212E+01 0.414E-01 0.798E-03 0.820E-03 0.152E-02
-.800E+02 0.190E+02 -.188E+02 0.811E+02 -.188E+02 0.184E+02 -.106E+01 -.241E+00 0.359E+00 -.530E-03 0.354E-03 0.150E-02
0.582E+02 0.927E+02 0.523E-01 -.588E+02 -.935E+02 -.788E+00 0.589E+00 0.784E+00 0.745E+00 -.726E-03 0.618E-03 0.182E-02
0.139E+03 0.974E+02 0.388E+02 -.141E+03 -.992E+02 -.390E+02 0.238E+01 0.178E+01 0.212E+00 -.123E-02 0.409E-03 0.165E-02
-.743E+01 0.760E+02 0.283E+01 0.986E+01 -.783E+02 -.552E+01 -.248E+01 0.225E+01 0.267E+01 0.286E-02 0.253E-02 0.780E-03
-.520E+02 0.447E+02 -.433E+02 0.531E+02 -.476E+02 0.403E+02 -.116E+01 0.291E+01 0.294E+01 -.399E-02 -.231E-02 0.246E-03
-.183E+02 0.116E+01 -.743E+02 0.152E+02 0.415E+01 0.764E+02 0.300E+01 -.533E+01 -.211E+01 -.106E-02 -.341E-03 0.584E-03
0.767E+02 0.657E+02 0.531E+02 -.784E+02 -.674E+02 -.546E+02 0.178E+01 0.163E+01 0.147E+01 -.297E-03 0.333E-03 0.765E-03
0.718E+02 0.624E+02 0.147E+02 -.739E+02 -.632E+02 -.150E+02 0.207E+01 0.821E+00 0.331E+00 -.109E-02 0.223E-04 0.116E-02
-.754E+02 0.321E+02 -.647E+02 0.786E+02 -.387E+02 0.634E+02 -.329E+01 0.659E+01 0.132E+01 -.168E-03 -.119E-02 0.140E-02
-.143E+03 -.666E+02 -.144E+03 0.145E+03 0.678E+02 0.145E+03 -.173E+01 -.118E+01 -.876E+00 -.177E-02 -.875E-04 0.110E-02
-.154E+03 -.245E+02 -.147E+03 0.157E+03 0.246E+02 0.149E+03 -.255E+01 -.105E+00 -.147E+01 -.555E-03 -.273E-03 0.129E-02
-.474E+02 -.547E+02 0.334E+02 0.444E+02 0.546E+02 -.373E+02 0.296E+01 0.100E+00 0.392E+01 0.875E-03 -.116E-02 0.272E-02
0.450E+00 -.706E+02 -.457E+02 0.243E+00 0.718E+02 0.477E+02 -.689E+00 -.122E+01 -.200E+01 -.521E-03 -.182E-02 0.310E-02
0.118E+03 0.225E+01 0.133E+02 -.120E+03 -.338E+01 -.125E+02 0.202E+01 0.112E+01 -.749E+00 -.180E-02 -.126E-02 0.165E-02
-.221E+02 0.748E+01 0.833E+02 0.258E+02 -.109E+02 -.797E+02 -.368E+01 0.349E+01 -.365E+01 -.124E-02 -.255E-03 0.914E-03
-.841E+02 -.708E+02 0.156E+03 0.857E+02 0.714E+02 -.158E+03 -.159E+01 -.606E+00 0.140E+01 0.117E-02 0.340E-03 0.193E-02
-.136E+03 -.558E+02 0.691E+02 0.139E+03 0.556E+02 -.693E+02 -.318E+01 0.166E+00 0.148E+00 0.147E-02 0.906E-03 0.506E-03
0.403E+02 -.231E+02 0.555E+02 -.409E+02 0.275E+02 -.580E+02 0.553E+00 -.438E+01 0.250E+01 0.367E-03 0.744E-03 -.492E-03
0.102E+02 -.265E+02 -.194E+02 -.109E+02 0.280E+02 0.194E+02 0.690E+00 -.150E+01 0.475E-01 0.731E-04 0.693E-03 0.133E-02
-.760E+02 0.741E+01 0.111E+03 0.761E+02 -.653E+01 -.112E+03 -.782E-01 -.881E+00 0.140E+01 0.464E-03 0.111E-02 0.157E-02
-.152E+02 -.261E+02 0.964E+02 0.129E+02 0.301E+02 -.980E+02 0.234E+01 -.399E+01 0.158E+01 -.152E-02 0.201E-02 0.324E-02
-.132E+03 0.537E+02 0.166E+03 0.133E+03 -.543E+02 -.169E+03 -.899E+00 0.583E+00 0.296E+01 0.859E-03 0.200E-02 0.955E-03
-.104E+03 0.535E+02 0.794E+02 0.105E+03 -.542E+02 -.802E+02 -.520E+00 0.731E+00 0.705E+00 0.135E-02 0.118E-02 0.585E-03
-.440E+02 -.342E+01 -.803E+02 0.442E+02 0.310E+01 0.812E+02 -.214E+00 0.307E+00 -.848E+00 0.464E-03 0.105E-02 0.140E-02
0.246E+02 -.376E+02 -.135E+03 -.262E+02 0.385E+02 0.138E+03 0.161E+01 -.871E+00 -.267E+01 -.954E-04 0.775E-03 0.134E-02
-.175E+02 0.208E+02 -.451E+02 0.197E+02 -.244E+02 0.462E+02 -.225E+01 0.361E+01 -.110E+01 0.146E-02 -.957E-03 0.742E-03
-.279E+02 0.704E+02 0.356E+02 0.304E+02 -.734E+02 -.332E+02 -.253E+01 0.303E+01 -.237E+01 0.153E-02 0.699E-03 -.791E-04
0.401E+02 -.327E+02 0.619E+02 -.432E+02 0.376E+02 -.642E+02 0.316E+01 -.490E+01 0.234E+01 0.190E-02 -.120E-02 -.284E-03
0.657E+02 0.829E+02 0.156E+03 -.664E+02 -.845E+02 -.157E+03 0.613E+00 0.163E+01 0.112E+01 0.663E-03 -.165E-02 -.294E-02
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.488E+02 -.162E+03 0.989E+00 0.842E+00 0.172E+01 0.781E-03 -.432E-02 -.397E-02
0.185E+02 0.139E+02 0.303E+02 -.142E+02 -.194E+02 -.290E+02 -.431E+01 0.549E+01 -.131E+01 0.231E-02 -.365E-02 -.600E-03
-.882E+01 -.110E+03 -.656E+02 0.912E+01 0.112E+03 0.668E+02 -.303E+00 -.190E+01 -.125E+01 0.329E-02 -.226E-02 0.265E-02
-.451E+02 -.957E+02 -.715E+02 0.460E+02 0.964E+02 0.728E+02 -.913E+00 -.692E+00 -.136E+01 0.266E-02 -.191E-03 0.219E-02
0.631E+02 -.394E+01 0.314E+02 -.671E+02 0.587E+01 -.378E+02 0.403E+01 -.193E+01 0.649E+01 -.197E-02 -.704E-03 -.427E-02
0.112E+03 -.474E+02 -.873E+02 -.114E+03 0.484E+02 0.892E+02 0.188E+01 -.988E+00 -.188E+01 -.513E-02 0.143E-02 -.186E-02
0.109E+03 -.733E+02 -.424E+02 -.110E+03 0.739E+02 0.421E+02 0.986E+00 -.695E+00 0.330E+00 -.591E-02 0.144E-02 -.151E-02
0.452E+02 -.435E+02 0.307E+02 -.465E+02 0.444E+02 -.325E+02 0.127E+01 -.838E+00 0.175E+01 -.269E-02 -.451E-03 -.391E-02
-.276E+02 0.442E+02 0.589E+02 0.273E+02 -.440E+02 -.600E+02 0.307E+00 -.218E+00 0.111E+01 0.762E-03 -.215E-02 -.503E-02
-.619E+02 0.708E+02 0.538E+02 0.629E+02 -.713E+02 -.551E+02 -.106E+01 0.440E+00 0.124E+01 0.248E-02 -.295E-02 -.617E-02
0.109E+03 0.510E+01 0.641E+02 -.114E+03 -.493E+01 -.656E+02 0.489E+01 -.168E+00 0.154E+01 -.439E-03 0.360E-03 -.367E-03
-.130E+03 0.352E+02 -.880E+01 0.139E+03 -.364E+02 0.776E+01 -.835E+01 0.116E+01 0.104E+01 -.959E-03 0.572E-03 -.224E-02
-.406E+02 0.390E+02 0.495E+02 0.423E+02 -.407E+02 -.525E+02 -.175E+01 0.167E+01 0.307E+01 0.538E-03 0.154E-02 0.234E-02
0.825E+02 -.731E+02 -.120E+03 -.836E+02 0.756E+02 0.125E+03 0.109E+01 -.258E+01 -.475E+01 0.285E-03 0.449E-03 -.163E-02
-.974E+02 -.136E+02 0.725E+02 0.101E+03 0.125E+02 -.749E+02 -.356E+01 0.110E+01 0.238E+01 0.263E-03 -.216E-02 -.175E-02
0.696E+02 0.151E+01 -.740E+02 -.679E+02 -.289E+01 0.760E+02 -.160E+01 0.141E+01 -.200E+01 0.101E-03 -.178E-02 0.202E-02
0.315E+02 0.632E+02 0.117E+03 -.332E+02 -.651E+02 -.120E+03 0.173E+01 0.183E+01 0.359E+01 -.934E-03 0.341E-02 0.122E-02
-.101E+01 0.207E+02 -.136E+03 0.148E+01 -.211E+02 0.141E+03 -.435E+00 0.411E+00 -.547E+01 -.144E-02 0.253E-03 0.183E-02
0.936E+01 0.884E+02 0.818E+02 -.122E+02 -.952E+02 -.840E+02 0.286E+01 0.680E+01 0.224E+01 -.893E-03 -.870E-03 0.122E-02
0.656E+02 -.287E+02 0.682E+02 -.667E+02 0.293E+02 -.700E+02 0.111E+01 -.635E+00 0.181E+01 0.272E-02 -.214E-02 0.165E-02
0.134E+03 0.968E+01 0.195E+02 -.159E+03 -.249E+02 0.106E+02 0.245E+02 0.152E+02 -.301E+02 -.431E-02 -.331E-02 0.360E-02
0.662E+02 0.173E+03 -.168E+03 -.861E+02 -.223E+03 0.181E+03 0.198E+02 0.497E+02 -.124E+02 0.121E-02 -.189E-02 -.202E-02
0.709E+02 -.187E+03 0.238E+03 -.814E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.349E+02 0.124E-02 0.257E-02 0.173E-02
-.278E+02 0.285E+03 -.141E+03 0.370E+02 -.329E+03 0.176E+03 -.916E+01 0.433E+02 -.345E+02 -.833E-03 0.227E-02 -.261E-02
-.169E+03 -.277E+03 0.214E+02 0.183E+03 0.331E+03 -.287E+02 -.141E+02 -.534E+02 0.722E+01 -.185E-02 0.208E-02 -.212E-02
-.646E+02 -.234E+02 0.106E+03 0.847E+02 0.356E+02 -.143E+03 -.201E+02 -.122E+02 0.374E+02 0.141E-02 0.101E-02 -.899E-03
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.278E+02 0.472E+02 -.160E+02 0.257E-02 -.199E-02 0.350E-02
0.160E+03 -.639E+02 0.176E+03 -.198E+03 0.805E+02 -.212E+03 0.381E+02 -.166E+02 0.362E+02 -.282E-02 0.320E-02 0.223E-02
-.118E+03 0.833E+02 -.249E+03 0.160E+03 -.101E+03 0.282E+03 -.421E+02 0.176E+02 -.324E+02 0.254E-02 -.119E-02 -.174E-02
0.181E+03 -.204E+03 -.986E+02 -.214E+03 0.248E+03 0.893E+02 0.330E+02 -.440E+02 0.922E+01 -.374E-02 0.132E-02 -.207E-02
-.156E+03 -.255E+02 -.142E+03 0.187E+03 0.178E+02 0.170E+03 -.311E+02 0.776E+01 -.279E+02 0.607E-03 -.406E-02 -.868E-03
-.217E+02 0.218E+03 0.110E+02 -.501E+01 -.264E+03 -.211E+02 0.267E+02 0.461E+02 0.100E+02 0.142E-03 -.320E-02 -.676E-03
-.248E+03 -.248E+03 0.180E+03 0.287E+03 0.283E+03 -.202E+03 -.389E+02 -.347E+02 0.226E+02 0.270E-03 -.142E-02 -.354E-02
0.347E+03 0.132E+03 0.817E+01 -.397E+03 -.152E+03 0.162E+01 0.500E+02 0.201E+02 -.980E+01 0.218E-02 -.359E-03 0.337E-02
-.254E+03 -.983E+02 -.263E+03 0.285E+03 0.102E+03 0.303E+03 -.315E+02 -.370E+01 -.409E+02 0.374E-03 -.460E-03 0.124E-02
-.213E+03 -.569E+02 -.191E+03 0.234E+03 0.832E+02 0.216E+03 -.210E+02 -.264E+02 -.245E+02 -.541E-04 0.836E-03 0.329E-02
0.242E+03 0.232E+03 0.157E+03 -.276E+03 -.277E+03 -.170E+03 0.338E+02 0.443E+02 0.131E+02 -.445E-02 -.770E-04 0.139E-02
-.113E+03 -.681E+02 0.194E+03 0.157E+03 0.934E+02 -.214E+03 -.441E+02 -.253E+02 0.199E+02 0.256E-02 0.430E-02 0.729E-03
0.220E+03 0.159E+03 0.164E+02 -.270E+03 -.178E+03 -.731E+01 0.506E+02 0.186E+02 -.913E+01 -.360E-02 0.120E-02 0.161E-02
-.284E+03 -.184E+03 -.188E+03 0.323E+03 0.222E+03 0.203E+03 -.386E+02 -.381E+02 -.157E+02 0.202E-02 0.250E-02 0.238E-02
0.113E+03 -.963E+02 -.957E+02 -.122E+03 0.124E+03 0.129E+03 0.847E+01 -.275E+02 -.331E+02 0.121E-02 -.304E-02 0.160E-02
0.221E+03 0.543E+02 -.135E+03 -.246E+03 -.647E+02 0.180E+03 0.259E+02 0.104E+02 -.453E+02 -.138E-02 0.693E-03 0.153E-02
-.228E+03 0.104E+03 0.314E+03 0.263E+03 -.130E+03 -.351E+03 -.344E+02 0.257E+02 0.370E+02 0.162E-02 0.103E-02 0.873E-03
0.893E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.240E+02 -.270E+02 -.411E+02 0.103E-02 -.591E-03 0.166E-02
-.121E+02 0.822E+02 0.273E+03 0.191E+02 -.818E+02 -.329E+03 -.704E+01 -.425E+00 0.559E+02 0.237E-02 0.216E-02 -.185E-02
-.106E+02 -.424E+02 0.223E+01 0.108E+02 0.479E+02 -.450E+01 -.232E+00 -.555E+01 0.226E+01 0.386E-04 0.704E-03 -.265E-03
-.425E+01 0.564E+02 -.477E+02 0.373E+01 -.618E+02 0.501E+02 0.521E+00 0.535E+01 -.244E+01 0.164E-03 -.311E-03 -.424E-03
-.423E+02 -.145E+02 0.543E+02 0.457E+02 0.160E+02 -.588E+02 -.340E+01 -.150E+01 0.454E+01 -.303E-03 -.458E-05 -.281E-03
-.245E+02 -.429E+02 0.189E+02 0.283E+02 0.473E+02 -.185E+02 -.382E+01 -.441E+01 -.453E+00 -.338E-03 -.523E-03 0.129E-03
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.363E+01 0.114E+01 -.435E+01 0.387E-04 0.116E-03 0.325E-03
0.566E+02 0.470E+02 -.281E+01 -.605E+02 -.512E+02 0.224E+01 0.394E+01 0.426E+01 0.569E+00 0.388E-04 0.408E-03 0.106E-03
-.352E+02 0.261E+02 0.195E+02 0.388E+02 -.304E+02 -.213E+02 -.362E+01 0.431E+01 0.180E+01 0.114E-04 -.672E-03 0.166E-03
-.641E+02 -.501E+01 -.109E+01 0.699E+02 0.521E+01 0.162E+01 -.584E+01 -.204E+00 -.521E+00 0.359E-03 -.132E-03 0.394E-03
0.293E+02 -.355E+02 -.112E+02 -.326E+02 0.397E+02 0.135E+02 0.337E+01 -.422E+01 -.225E+01 -.523E-03 -.598E-04 0.910E-03
0.444E+02 0.808E+00 0.175E+02 -.501E+02 -.161E+01 -.175E+02 0.577E+01 0.813E+00 0.208E-01 -.645E-03 -.486E-03 0.748E-03
0.401E+02 -.228E+02 0.241E+01 -.443E+02 0.261E+02 -.494E+01 0.416E+01 -.333E+01 0.254E+01 -.207E-03 0.255E-03 -.714E-04
-.241E+02 0.313E+02 -.249E+02 0.283E+02 -.345E+02 0.274E+02 -.428E+01 0.327E+01 -.250E+01 0.231E-03 -.338E-03 -.188E-03
-.274E+01 0.384E+02 -.613E+02 0.288E+01 -.429E+02 0.653E+02 -.137E+00 0.450E+01 -.398E+01 0.161E-03 0.589E-03 -.420E-03
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.599E+02 -.409E+01 0.238E+00 -.413E+01 0.782E-04 0.803E-03 -.491E-03
0.327E+02 -.253E+02 0.333E+02 -.330E+02 0.301E+02 -.371E+02 0.285E+00 -.470E+01 0.372E+01 0.555E-03 -.819E-04 0.526E-03
0.409E+02 -.273E+02 0.347E+02 -.453E+02 0.279E+02 -.386E+02 0.439E+01 -.582E+00 0.390E+01 0.203E-03 -.953E-05 0.123E-03
-.564E+02 0.219E+01 0.157E+02 0.607E+02 -.357E+01 -.194E+02 -.435E+01 0.136E+01 0.369E+01 -.192E-03 0.222E-03 -.595E-03
-.713E+02 -.895E+01 -.119E+02 0.769E+02 0.914E+01 0.135E+02 -.560E+01 -.192E+00 -.166E+01 -.316E-03 -.213E-03 -.466E-03
0.456E+02 -.283E+02 -.236E+02 -.500E+02 0.299E+02 0.272E+02 0.433E+01 -.155E+01 -.356E+01 0.448E-03 -.150E-03 -.350E-03
0.752E+02 -.211E+01 0.935E+01 -.808E+02 0.172E+01 -.110E+02 0.559E+01 0.383E+00 0.166E+01 0.472E-03 0.133E-04 -.566E-03
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.361E+01 0.263E+00 -.990E-04 -.400E-03 0.732E-03
0.485E+02 0.327E+02 -.604E+01 -.532E+02 -.363E+02 0.626E+01 0.469E+01 0.360E+01 -.231E+00 0.314E-03 -.121E-03 0.157E-03
0.659E+02 0.177E+02 0.129E+02 -.700E+02 -.198E+02 -.167E+02 0.418E+01 0.216E+01 0.375E+01 0.342E-03 0.460E-04 0.135E-03
0.656E+02 0.125E+02 -.855E+01 -.712E+02 -.127E+02 0.101E+02 0.556E+01 0.236E+00 -.155E+01 0.424E-03 -.533E-03 -.777E-03
-.623E+02 -.323E+02 -.495E+02 0.664E+02 0.339E+02 0.533E+02 -.405E+01 -.167E+01 -.382E+01 0.156E-03 -.519E-03 -.665E-03
-.711E+02 -.847E+01 -.315E+02 0.768E+02 0.824E+01 0.302E+02 -.575E+01 0.230E+00 0.134E+01 0.944E-04 -.480E-03 -.337E-03
0.114E+02 -.709E+01 0.424E+02 -.107E+02 0.740E+01 -.483E+02 -.761E+00 -.307E+00 0.589E+01 0.203E-03 -.410E-03 -.748E-03
0.485E+02 -.338E+02 0.471E+02 -.523E+02 0.366E+02 -.505E+02 0.385E+01 -.282E+01 0.330E+01 -.121E-03 0.335E-03 -.448E-03
-.169E+01 0.145E+02 -.595E+02 0.122E+01 -.143E+02 0.653E+02 0.470E+00 -.231E+00 -.570E+01 0.122E-03 0.279E-03 0.682E-03
-.374E+02 0.288E+02 -.384E+02 0.414E+02 -.314E+02 0.416E+02 -.399E+01 0.266E+01 -.319E+01 0.187E-03 -.259E-03 0.140E-03
-.407E+02 -.252E+02 -.960E+01 0.454E+02 0.288E+02 0.970E+01 -.474E+01 -.357E+01 -.806E-01 -.930E-05 -.730E-04 0.294E-03
0.557E+02 0.322E+02 0.182E+02 -.606E+02 -.355E+02 -.183E+02 0.486E+01 0.336E+01 0.906E-01 -.737E-04 0.347E-03 0.520E-03
0.415E+02 0.312E+02 0.386E+02 -.447E+02 -.357E+02 -.411E+02 0.325E+01 0.445E+01 0.244E+01 0.763E-04 0.361E-03 0.214E-03
0.477E+02 0.295E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.588E+01 0.290E-01 0.826E+00 0.260E-03 -.366E-04 0.360E-03
-.455E+02 -.332E+02 -.475E+02 0.484E+02 0.375E+02 0.503E+02 -.284E+01 -.426E+01 -.279E+01 -.452E-03 -.240E-03 0.436E-04
-.680E+02 -.696E+01 -.522E+02 0.737E+02 0.631E+01 0.538E+02 -.574E+01 0.663E+00 -.154E+01 -.530E-03 0.871E-04 0.181E-03
0.643E+01 -.259E+02 -.576E+02 -.814E+01 0.276E+02 0.627E+02 0.172E+01 -.165E+01 -.517E+01 0.105E-04 -.501E-03 0.460E-03
0.734E+02 0.116E+02 0.912E-02 -.791E+02 -.124E+02 0.112E+01 0.573E+01 0.801E+00 -.112E+01 0.108E-03 -.236E-03 0.434E-03
-.340E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.706E+02 -.155E+01 -.248E+01 0.515E+01 0.268E-03 0.322E-03 0.676E-03
-.418E+02 -.184E+02 0.141E+02 0.476E+02 0.195E+02 -.151E+02 -.577E+01 -.110E+01 0.968E+00 -.520E-04 0.343E-03 0.476E-03
-.410E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.685E+02 -.235E+01 0.136E+01 0.523E+01 0.196E-03 0.567E-03 0.154E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.622E+02 0.242E+01 -.138E+01 -.520E+01 -.528E-04 0.399E-04 0.732E-04
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.579E+02 0.482E-01 0.504E+01 0.301E+01 0.449E-04 -.876E-04 -.547E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.660E+02 0.353E+01 0.626E+00 0.463E+01 -.172E-03 -.809E-03 -.102E-02
-.161E+00 -.461E+02 -.372E+02 0.554E-01 0.512E+02 0.401E+02 0.105E+00 -.506E+01 -.296E+01 0.548E-03 -.249E-03 0.770E-03
-.278E+02 -.338E+02 -.468E+02 0.311E+02 0.343E+02 0.515E+02 -.335E+01 -.492E+00 -.476E+01 0.432E-03 -.159E-03 0.384E-03
0.381E+02 -.159E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.211E+01 -.136E+01 -.534E+01 -.107E-02 0.263E-03 -.372E-04
0.442E+02 -.291E+02 -.179E+02 -.490E+02 0.322E+02 0.183E+02 0.483E+01 -.307E+01 -.422E+00 -.937E-03 0.407E-04 -.531E-03
-.146E+02 0.260E+02 0.250E+02 0.168E+02 -.275E+02 -.301E+02 -.223E+01 0.151E+01 0.507E+01 0.135E-03 -.406E-03 -.820E-03
-.401E+02 0.357E+02 0.209E+02 0.450E+02 -.386E+02 -.214E+02 -.495E+01 0.291E+01 0.465E+00 0.101E-02 -.672E-03 -.121E-02
0.565E+02 0.247E+01 0.317E+02 -.621E+02 -.431E+01 -.359E+02 0.560E+01 0.183E+01 0.429E+01 0.179E-03 0.166E-03 0.287E-03
0.974E+01 -.183E+02 0.180E+02 -.127E+02 0.201E+02 -.229E+02 0.291E+01 -.183E+01 0.485E+01 -.898E-03 0.564E-04 -.112E-02
-----------------------------------------------------------------------------------------------
0.853E+01 0.483E+01 0.603E+02 -.439E-12 -.142E-11 0.906E-12 -.856E+01 -.485E+01 -.603E+02 0.135E-01 -.133E-01 0.289E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66599 5.99238 11.86889 0.008638 -0.011418 0.019305
0.29765 6.68869 12.46563 0.022532 0.003885 0.029118
0.38537 7.96337 11.88790 0.019633 0.024442 0.014387
12.84015 8.08038 10.85821 0.017170 0.007274 0.009838
1.31235 8.90473 12.32476 -0.000885 -0.003981 0.003808
2.12834 8.48913 13.37179 -0.010281 0.003707 -0.008742
2.05405 7.20551 0.46044 -0.017126 -0.021488 -0.005029
1.14252 6.25523 0.01285 -0.000330 -0.002208 0.009197
2.91059 7.17189 1.67551 -0.008008 0.009533 0.003292
3.02829 9.31723 0.74221 -0.007788 0.003768 -0.002421
3.67746 9.06608 3.10920 -0.005194 -0.000698 -0.021574
4.61359 10.08922 3.25227 -0.014866 -0.024380 -0.029331
4.69845 10.80087 4.44983 0.002642 0.003505 0.000975
3.84241 10.46845 5.49769 0.006894 0.009401 0.000765
2.91125 9.43001 5.36360 0.013836 0.026087 0.017689
2.82944 8.72981 4.17412 0.003049 -0.002076 -0.023800
4.48992 12.27056 7.01722 0.022582 -0.025127 -0.027550
5.87877 12.37254 7.04818 -0.016209 -0.011147 -0.008673
6.46143 0.03071 7.62042 0.017023 0.013084 0.013723
5.65176 1.03768 8.14692 -0.014477 0.041416 0.027285
4.25828 0.94299 8.07132 0.022524 0.026794 0.016349
3.68276 13.29275 7.50251 -0.022006 -0.008078 -0.004150
7.21462 2.06268 9.84003 -0.007869 0.018701 0.002608
7.33424 3.43232 10.41308 0.006511 -0.019177 -0.004115
6.37183 4.24563 9.80713 0.006575 -0.022603 -0.004657
5.68377 3.44796 8.76816 -0.018008 0.015176 0.006614
6.16675 5.57514 10.16261 0.008038 0.013615 -0.002233
7.04474 6.05731 11.12649 -0.001396 0.028129 0.000658
8.02665 5.25164 11.70824 -0.012308 0.027140 -0.005302
8.19677 3.90804 11.39532 0.002712 -0.009053 0.005169
8.88134 6.10651 12.56061 0.012966 0.001275 -0.009559
7.23940 7.45071 11.61246 0.006686 -0.001697 -0.013889
9.30959 8.56428 12.55506 -0.005609 -0.031364 0.006885
10.31704 8.50404 0.05487 -0.014103 0.002563 -0.016668
11.30966 9.47516 0.08308 -0.009587 -0.022140 0.009222
11.28015 10.53022 12.64678 -0.014377 0.018966 -0.018280
10.24106 10.63565 11.72136 0.005020 -0.006802 0.005554
9.25768 9.65227 11.66943 0.006465 0.004124 -0.007889
12.64352 11.97226 0.42457 0.006829 -0.037681 -0.040832
0.44644 12.10473 0.79947 -0.020124 -0.011982 -0.031095
0.76593 12.50273 2.10331 0.003644 -0.003395 -0.004524
13.27298 12.80087 2.99503 0.001078 0.007706 0.040510
11.93837 12.77555 2.56640 0.011397 0.011592 0.023918
11.61896 12.34807 1.29514 -0.013010 -0.011251 -0.036423
12.62148 12.32011 5.28999 -0.017845 0.006419 0.005579
12.67497 13.03410 6.57106 -0.000127 -0.012036 -0.027553
0.19245 0.48155 6.50654 -0.000871 -0.018100 -0.033395
0.67517 0.53302 5.08082 -0.016690 -0.009303 0.024549
0.61271 1.17049 7.64083 0.014468 0.003186 0.009386
13.38041 0.96453 8.78940 0.029987 0.017729 0.026293
12.21538 0.20259 8.76424 0.032165 0.017274 0.023101
11.84946 12.89260 7.67474 -0.003747 -0.006011 -0.003638
11.52097 0.30972 10.05912 -0.043366 -0.028424 0.003681
0.04524 1.49027 10.20450 0.014774 0.038268 -0.015351
11.98293 1.47429 12.21876 -0.001075 -0.012445 -0.028537
10.63249 1.48761 12.61641 0.004575 -0.012494 -0.030814
10.26732 1.93129 0.41470 -0.015529 0.005025 0.007638
11.23889 2.39533 1.30217 -0.016548 0.038047 0.045419
12.58523 2.36279 0.92792 -0.028645 0.006655 0.024156
12.95832 1.89383 13.14237 0.000745 -0.002378 0.003055
9.83556 3.38644 3.06276 -0.017169 0.010135 -0.023354
8.88499 4.02965 2.26224 -0.014740 0.007842 0.002097
7.81528 4.70864 2.85372 -0.002212 0.001656 -0.009556
7.68402 4.75072 4.23991 -0.026972 0.017234 0.037013
8.63117 4.09203 5.03789 -0.001955 -0.000736 -0.012157
9.69443 3.40894 4.45859 -0.010340 0.010558 0.003410
5.44043 5.37857 5.40550 0.031417 0.018347 0.008344
5.16344 6.51999 6.35317 -0.010356 -0.022263 -0.009380
6.27329 7.37299 6.34534 -0.000796 -0.029438 -0.026237
7.21842 6.88208 5.31621 0.012802 0.006421 0.034698
6.41848 8.45165 7.21481 0.006949 0.007097 -0.008897
5.34638 8.65885 8.07265 0.016458 0.012442 -0.005513
4.19204 7.87490 8.03065 0.005640 0.020360 0.010741
4.06844 6.77200 7.18224 -0.010596 -0.003286 -0.001885
3.18894 8.50149 8.94102 -0.037839 -0.027324 -0.026545
5.14616 9.75807 9.04769 -0.028010 -0.014740 -0.008364
3.07682 10.79047 10.01568 -0.014107 -0.020024 -0.022736
1.71122 10.94393 9.74618 0.033608 -0.023820 -0.008011
1.04039 12.11160 10.09811 -0.017958 0.012435 -0.006855
1.74232 13.19240 10.63732 0.002248 0.044620 0.008383
3.07429 12.99708 11.02336 -0.040235 0.019361 -0.005695
3.73365 11.80052 10.73941 0.008667 0.007180 -0.002164
1.49643 3.64656 10.05485 -0.007086 -0.033730 0.045894
0.09356 3.06828 10.20727 0.003721 -0.034171 -0.010434
12.63471 3.59444 9.21914 0.029387 -0.010724 0.026886
13.03361 4.30908 8.14202 -0.000656 0.030680 -0.038679
0.90638 4.53263 7.86510 -0.005947 0.006737 -0.013793
1.86462 4.18868 8.75604 -0.050911 -0.018758 0.018888
11.13631 5.87010 7.92881 0.007002 0.014580 0.015819
10.92676 6.99644 7.01319 -0.008327 0.010099 0.014134
11.57334 6.71267 5.80167 -0.000833 0.001904 0.005516
12.36438 5.46945 5.99118 0.009640 0.016671 0.009226
11.44772 7.53943 4.68745 -0.003740 -0.005093 -0.001562
10.68572 8.68443 4.90196 0.000175 -0.003880 -0.008436
10.16165 9.01573 6.15339 -0.012223 -0.007991 -0.006621
10.24003 8.17824 7.25403 -0.000767 -0.005721 0.011141
9.38184 10.26317 6.02820 -0.002190 -0.002251 0.001865
10.15099 9.66797 3.92327 -0.006387 0.007119 0.003342
8.65904 11.69588 4.14502 0.004393 -0.019617 0.000764
7.86092 11.58337 3.00175 0.005177 0.003095 0.012775
7.06342 12.65323 2.59233 0.001214 -0.007636 -0.001776
7.06500 0.36983 3.33848 0.007479 0.012402 0.019717
7.90773 0.49558 4.44932 0.000216 -0.006564 -0.001727
8.70490 12.90704 4.84777 -0.005279 0.007029 0.000977
5.61020 1.72922 1.94405 -0.011922 0.003600 0.046304
4.41899 2.45510 2.04880 0.020891 -0.013325 0.013629
3.77561 2.86588 0.88380 -0.001723 0.003654 0.016693
4.30204 2.54862 13.09912 0.009588 -0.009765 -0.005102
5.48846 1.81920 13.01840 -0.016866 0.006659 -0.000383
6.16157 1.41676 0.70006 0.015326 -0.016712 0.010640
12.12580 6.88560 10.95380 0.008545 0.001762 0.005741
3.41263 8.49001 1.83376 -0.012791 0.002815 0.003689
6.21524 2.14787 8.83374 0.029542 0.008164 0.038058
8.44503 7.44456 12.36173 0.003515 -0.008069 -0.012351
13.45418 13.01483 4.39380 0.005959 0.016548 0.021316
12.34389 1.05281 10.90436 0.081816 0.031776 -0.014359
6.75407 5.62806 4.89711 0.010009 0.015335 0.019586
3.78611 9.66834 9.48040 0.032687 -0.004833 -0.022982
12.11082 5.03784 7.33750 -0.006019 0.028902 0.014142
9.35789 10.57802 4.66508 -0.000259 0.009626 0.016270
3.80723 11.09738 6.71740 -0.015222 -0.018686 0.016324
12.23810 4.87163 12.11394 0.008313 -0.008346 0.015151
12.59508 8.98603 10.07371 0.016956 0.004877 0.001845
3.11397 6.24124 2.43996 -0.012471 -0.006741 -0.005380
3.33826 10.49012 0.60437 -0.018957 -0.008492 -0.017022
12.31301 11.47213 12.64036 0.023056 0.021096 0.019561
7.80075 1.05004 10.17961 0.011603 -0.041861 0.004828
4.82528 3.82363 7.98176 -0.027420 0.026985 -0.008265
9.80254 5.74535 13.27464 0.027920 -0.020869 0.022339
6.52305 8.41767 11.40343 0.002762 0.049155 -0.004018
10.98480 2.77376 2.61452 0.040082 -0.009866 -0.017953
12.00938 11.28867 5.04889 -0.027729 -0.033477 -0.012021
1.50568 1.26802 4.57995 0.024320 0.015807 -0.016096
10.41083 13.31829 10.30879 -0.013950 0.001749 -0.004774
2.26006 3.71766 11.02493 -0.027866 -0.012982 -0.029193
1.23491 1.01061 10.83916 0.004475 -0.035075 0.019939
4.73911 4.43260 5.11767 -0.042516 -0.069868 -0.027989
8.21535 7.43980 4.87880 0.017005 0.023245 0.005212
2.04931 8.10234 9.15079 -0.018891 -0.022651 0.000345
5.96051 10.59441 9.38884 0.023354 0.064257 0.032849
6.23265 1.43999 3.14765 -0.007068 0.001777 -0.024503
10.57921 5.66411 9.00566 0.020801 -0.017936 0.014601
13.11792 4.90844 5.21591 0.013313 -0.012619 -0.036112
8.82421 10.88003 6.93253 -0.007399 -0.004860 0.005030
10.29317 9.68665 2.71586 0.006852 0.004176 -0.028780
1.35632 9.91276 11.91805 -0.007055 -0.005455 -0.004364
1.04772 5.26835 0.46651 0.000462 -0.002467 0.004802
5.25182 10.35996 2.41378 -0.005735 -0.006942 -0.004747
5.40831 11.62086 4.54514 -0.002435 -0.010140 0.002878
2.23119 9.21235 6.18765 0.004549 0.008677 0.007288
2.08705 7.94015 4.05831 0.002413 0.008604 -0.001434
6.52405 11.56880 6.70195 -0.004691 -0.021335 -0.009551
7.54570 0.08797 7.70622 -0.016263 -0.002768 0.005171
3.63213 1.72386 8.49562 0.009737 0.019660 0.012958
2.60428 13.15047 7.49497 0.024095 0.009224 0.000765
5.40143 6.19117 9.69224 0.019700 0.011743 0.013722
8.97789 3.30195 11.85487 -0.011327 -0.011019 -0.008209
10.34016 7.69535 0.77621 -0.002787 -0.018942 0.013093
12.08748 9.43019 0.84414 -0.010664 -0.011746 0.001746
10.19570 11.48414 11.04253 0.011382 0.021311 -0.017738
8.45197 9.74143 10.94112 0.017431 0.010582 -0.006490
1.24626 11.84738 0.10504 -0.013822 -0.008022 -0.011695
1.80925 12.53631 2.42119 -0.025735 0.000213 -0.003829
11.13921 13.06636 3.24737 0.009255 0.006228 0.017365
10.57881 12.27796 0.97894 0.015412 0.000901 0.000342
1.47796 1.83187 7.60943 -0.009707 -0.011608 0.011450
10.98492 12.22686 7.70632 0.005072 -0.000696 -0.010299
9.86398 1.11646 11.94082 0.013770 -0.006758 -0.012605
9.21877 1.89232 0.71026 0.016150 -0.000264 -0.005692
13.34627 2.68099 1.64179 -0.009712 0.006429 0.021522
0.47904 1.85658 12.88708 -0.025187 -0.003784 0.004980
9.01555 4.06780 1.18468 -0.002147 0.003919 -0.023636
7.09609 5.24231 2.23012 0.011596 -0.008911 -0.009158
8.54121 4.13934 6.12501 -0.000226 -0.001356 0.020134
10.44492 2.90549 5.07022 -0.007715 0.007765 0.007783
7.29543 9.09970 7.22196 -0.027695 0.005718 0.018717
3.17081 6.15697 7.16606 0.019907 -0.010630 -0.020473
1.13440 10.14471 9.28968 0.002563 -0.033115 -0.013613
13.50827 12.13536 9.93835 0.015499 -0.008290 -0.004339
3.60576 0.32687 11.53811 -0.011137 0.019601 0.003771
4.77487 11.68230 11.03035 -0.030055 0.008058 -0.006797
13.29752 3.36717 11.21617 0.014395 0.005465 0.005453
11.57740 3.42796 9.42122 0.004675 -0.003588 0.009038
1.18202 5.00941 6.92478 -0.017028 0.012913 -0.027067
2.91769 4.40292 8.57914 0.007285 0.000251 -0.022836
11.88531 7.28961 3.72014 -0.013291 0.011801 -0.002315
9.78696 8.42416 8.21533 0.009095 -0.016273 -0.008621
7.84035 10.64544 2.44796 -0.007469 -0.011212 -0.007096
6.40651 12.53823 1.73134 0.005537 -0.010180 -0.001508
7.89415 1.43122 5.00410 -0.000113 0.012631 0.001302
9.33853 13.00174 5.72803 -0.014986 0.008226 -0.010461
4.02747 2.70252 3.03627 0.012838 -0.002794 0.017772
2.85327 3.44548 0.96019 0.030119 -0.009961 0.009686
5.90863 1.54287 12.05173 -0.001522 0.000345 -0.023294
7.09964 0.86821 0.62335 -0.003934 0.003374 -0.008259
11.33904 6.63429 10.34623 0.013850 0.000188 0.007292
3.78206 2.87435 12.20048 -0.005687 -0.004287 -0.014665
-----------------------------------------------------------------------------------
total drift: -0.012559 -0.042511 0.057469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6043580096 eV
energy without entropy= -1428.6539084772 energy(sigma->0) = -1428.62087483
d Force = 0.2071689E-01[ 0.602E-04, 0.414E-01] d Energy = 0.2059534E-01 0.122E-03
d Force = 0.3867079E+02[ 0.386E+02, 0.388E+02] d Ewald = 0.3867074E+02 0.498E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4832828E-03 (-0.5228174E-01)
number of electron 692.0000004 magnetization
augmentation part 29.5045220 magnetization
free energy = -0.142860484311E+04 energy without entropy= -0.142865416001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1153985E-02 (-0.1512125E-02)
number of electron 692.0000004 magnetization
augmentation part 29.5067559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
0.9131
free energy = -0.142860599709E+04 energy without entropy= -0.142865517147E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1146903E-03 (-0.5825615E-04)
number of electron 692.0000004 magnetization
augmentation part 29.5067387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
1.0485 1.6961
free energy = -0.142860588240E+04 energy without entropy= -0.142865505596E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.3933853E-04 (-0.2138732E-04)
number of electron 692.0000004 magnetization
augmentation part 29.5056479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
2.2019 0.9145 0.9145
free energy = -0.142860584306E+04 energy without entropy= -0.142865492672E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1849781E-05 (-0.4347358E-05)
number of electron 692.0000004 magnetization
augmentation part 29.5056479 magnetization
free energy = -0.142860584121E+04 energy without entropy= -0.142865491356E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1608 2 -55.2456 3 -55.2642 4 -57.1831 5 -55.1035
6 -55.3095 7 -55.3258 8 -55.2079 9 -57.2454 10 -57.2667
11 -55.3579 12 -54.4394 13 -54.3196 14 -55.8721 15 -54.3753
16 -54.4904 17 -55.6899 18 -54.2685 19 -54.3651 20 -55.4150
21 -54.4188 22 -54.2583 23 -57.4300 24 -55.5432 25 -55.5388
26 -57.4759 27 -55.4441 28 -55.5500 29 -55.5138 30 -55.3650
31 -57.4073 32 -57.4592 33 -55.3374 34 -54.1375 35 -54.0882
36 -55.4489 37 -53.9014 38 -54.1610 39 -55.5933 40 -54.1577
41 -54.3223 42 -55.2708 43 -54.2814 44 -54.1359 45 -57.3172
46 -55.3472 47 -55.4293 48 -57.3122 49 -55.2974 50 -55.5022
51 -55.2698 52 -55.2176 53 -56.9631 54 -57.5158 55 -55.3898
56 -54.2220 57 -54.3059 58 -55.7221 59 -54.1949 60 -54.2880
61 -56.0062 62 -54.4102 63 -54.5851 64 -55.4355 65 -54.6913
66 -54.5371 67 -57.2323 68 -55.4066 69 -55.4059 70 -57.2960
71 -55.2479 72 -55.3510 73 -55.3940 74 -55.3273 75 -57.3364
76 -57.1835 77 -55.3270 78 -54.1870 79 -54.2352 80 -55.7674
81 -54.1518 82 -54.2025 83 -56.4622 84 -55.0430 85 -55.0408
86 -56.0580 87 -55.1958 88 -54.6393 89 -57.8800 90 -55.6103
91 -55.6172 92 -57.7278 93 -55.4257 94 -55.4535 95 -55.4346
96 -55.4126 97 -57.3594 98 -57.3043 99 -55.4641 100 -54.5582
101 -54.4458 102 -55.8775 103 -54.3299 104 -54.5357 105 -55.4763
106 -53.8016 107 -53.8619 108 -53.6681 109 -53.9926 110 -54.0552
111 -70.2868 112 -70.6176 113 -70.9204 114 -70.8785 115 -70.7039
116 -70.5782 117 -70.6131 118 -70.7081 119 -71.1997 120 -70.8081
121 -77.2686 122 -75.8521 123 -75.8236 124 -75.9439 125 -76.0023
126 -76.8759 127 -76.0956 128 -76.1955 129 -76.1459 130 -76.1586
131 -77.3230 132 -76.0938 133 -75.9438 134 -75.5566 135 -75.7705
136 -77.2001 137 -75.8521 138 -76.0278 139 -76.0262 140 -75.8809
141 -77.1386 142 -76.6981 143 -76.4472 144 -76.0724 145 -75.9898
146 -37.9610 147 -38.1155 148 -37.6241 149 -37.6368 150 -37.7570
151 -37.7676 152 -37.4956 153 -37.5188 154 -37.7576 155 -37.6636
156 -38.4157 157 -38.2279 158 -37.2905 159 -37.4265 160 -36.9719
161 -37.2946 162 -37.3507 163 -37.4352 164 -37.5955 165 -37.4566
166 -38.3017 167 -38.1355 168 -37.2697 169 -37.7341 170 -37.4240
171 -37.4523 172 -37.6411 173 -37.7413 174 -38.0466 175 -37.8850
176 -38.1847 177 -38.2733 178 -37.2842 179 -37.6880 180 -37.3815
181 -37.2170 182 -37.8791 183 -38.1113 184 -38.1979 185 -37.7419
186 -38.3404 187 -38.3754 188 -37.7109 189 -37.7567 190 -37.6107
191 -37.8243 192 -36.8975 193 -37.0543 194 -37.3504 195 -37.5889
196 -39.8692 197 -36.8366
E-fermi : -0.4036 XC(G=0): -7.3480 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9901 2.00000
2 -22.6701 2.00000
3 -22.6661 2.00000
4 -22.6312 2.00000
5 -22.6280 2.00000
6 -22.5763 2.00000
7 -22.5543 2.00000
8 -22.5351 2.00000
9 -22.4650 2.00000
10 -22.4465 2.00000
11 -22.4016 2.00000
12 -22.3951 2.00000
13 -22.3598 2.00000
14 -22.2940 2.00000
15 -22.2320 2.00000
16 -22.0999 2.00000
17 -22.0886 2.00000
18 -21.9797 2.00000
19 -21.9299 2.00000
20 -21.8933 2.00000
21 -21.8839 2.00000
22 -21.8534 2.00000
23 -21.8235 2.00000
24 -21.7484 2.00000
25 -21.5169 2.00000
26 -20.2767 2.00000
27 -19.9541 2.00000
28 -19.8839 2.00000
29 -19.8726 2.00000
30 -19.7818 2.00000
31 -19.7441 2.00000
32 -19.7218 2.00000
33 -19.6944 2.00000
34 -19.6527 2.00000
35 -19.3858 2.00000
36 -18.1638 2.00000
37 -18.1027 2.00000
38 -17.9779 2.00000
39 -17.9326 2.00000
40 -17.7468 2.00000
41 -17.2835 2.00000
42 -17.1380 2.00000
43 -17.1176 2.00000
44 -16.9791 2.00000
45 -16.9043 2.00000
46 -16.8463 2.00000
47 -16.7674 2.00000
48 -16.6923 2.00000
49 -16.5940 2.00000
50 -16.4044 2.00000
51 -16.0237 2.00000
52 -15.9588 2.00000
53 -15.8655 2.00000
54 -15.7585 2.00000
55 -15.6210 2.00000
56 -15.3672 2.00000
57 -15.2730 2.00000
58 -15.2496 2.00000
59 -15.0665 2.00000
60 -15.0041 2.00000
61 -14.9884 2.00000
62 -14.7863 2.00000
63 -14.7550 2.00000
64 -14.7270 2.00000
65 -14.4267 2.00000
66 -14.3339 2.00000
67 -14.2976 2.00000
68 -14.2196 2.00000
69 -14.1999 2.00000
70 -14.1794 2.00000
71 -14.0881 2.00000
72 -14.0359 2.00000
73 -13.9924 2.00000
74 -13.9714 2.00000
75 -13.9291 2.00000
76 -13.8713 2.00000
77 -13.7191 2.00000
78 -13.6470 2.00000
79 -13.4965 2.00000
80 -13.3898 2.00000
81 -13.0475 2.00000
82 -12.9257 2.00000
83 -12.8805 2.00000
84 -12.7798 2.00000
85 -12.6677 2.00000
86 -12.5572 2.00000
87 -12.5431 2.00000
88 -12.5101 2.00000
89 -12.4543 2.00000
90 -12.2935 2.00000
91 -12.1749 2.00000
92 -12.0023 2.00000
93 -11.9625 2.00000
94 -11.7390 2.00000
95 -11.6975 2.00000
96 -11.6255 2.00000
97 -11.4629 2.00000
98 -11.4524 2.00000
99 -11.3285 2.00000
100 -11.2094 2.00000
101 -11.1737 2.00000
102 -11.0783 2.00000
103 -11.0442 2.00000
104 -10.9958 2.00000
105 -10.9745 2.00000
106 -10.9035 2.00000
107 -10.8372 2.00000
108 -10.6953 2.00000
109 -10.6522 2.00000
110 -10.5765 2.00000
111 -10.5464 2.00000
112 -10.5325 2.00000
113 -10.4264 2.00000
114 -10.3819 2.00000
115 -10.3365 2.00000
116 -10.2731 2.00000
117 -10.2681 2.00000
118 -10.2056 2.00000
119 -10.1865 2.00000
120 -10.1042 2.00000
121 -10.0579 2.00000
122 -10.0089 2.00000
123 -9.9235 2.00000
124 -9.8044 2.00000
125 -9.7182 2.00000
126 -9.5742 2.00000
127 -9.4759 2.00000
128 -9.4267 2.00000
129 -9.3367 2.00000
130 -9.2251 2.00000
131 -9.1798 2.00000
132 -9.1224 2.00000
133 -9.1001 2.00000
134 -9.0464 2.00000
135 -8.9534 2.00000
136 -8.8645 2.00000
137 -8.8215 2.00000
138 -8.8053 2.00000
139 -8.7941 2.00000
140 -8.7108 2.00000
141 -8.6971 2.00000
142 -8.4716 2.00000
143 -8.4096 2.00000
144 -8.3489 2.00000
145 -8.2893 2.00000
146 -8.1421 2.00000
147 -8.1073 2.00000
148 -8.0776 2.00000
149 -8.0084 2.00000
150 -7.9030 2.00000
151 -7.8603 2.00000
152 -7.8439 2.00000
153 -7.7946 2.00000
154 -7.7855 2.00000
155 -7.7126 2.00000
156 -7.6684 2.00000
157 -7.6259 2.00000
158 -7.5736 2.00000
159 -7.5279 2.00000
160 -7.4230 2.00000
161 -7.3907 2.00000
162 -7.3429 2.00000
163 -7.2948 2.00000
164 -7.2152 2.00000
165 -7.1975 2.00000
166 -7.1604 2.00000
167 -7.1410 2.00000
168 -7.1257 2.00000
169 -7.1165 2.00000
170 -7.1013 2.00000
171 -7.0561 2.00000
172 -7.0341 2.00000
173 -7.0264 2.00000
174 -7.0052 2.00000
175 -6.9635 2.00000
176 -6.9370 2.00000
177 -6.9139 2.00000
178 -6.8891 2.00000
179 -6.8548 2.00000
180 -6.8227 2.00000
181 -6.8119 2.00000
182 -6.7956 2.00000
183 -6.7497 2.00000
184 -6.7405 2.00000
185 -6.6903 2.00000
186 -6.6865 2.00000
187 -6.6633 2.00000
188 -6.6382 2.00000
189 -6.5901 2.00000
190 -6.5739 2.00000
191 -6.5226 2.00000
192 -6.4793 2.00000
193 -6.4615 2.00000
194 -6.4421 2.00000
195 -6.3992 2.00000
196 -6.3833 2.00000
197 -6.3768 2.00000
198 -6.3559 2.00000
199 -6.3348 2.00000
200 -6.2922 2.00000
201 -6.2714 2.00000
202 -6.2305 2.00000
203 -6.1994 2.00000
204 -6.1834 2.00000
205 -6.1453 2.00000
206 -6.1291 2.00000
207 -6.1045 2.00000
208 -6.0976 2.00000
209 -6.0521 2.00000
210 -6.0269 2.00000
211 -6.0046 2.00000
212 -5.9928 2.00000
213 -5.9522 2.00000
214 -5.9451 2.00000
215 -5.9206 2.00000
216 -5.9067 2.00000
217 -5.8916 2.00000
218 -5.8676 2.00000
219 -5.8517 2.00000
220 -5.8261 2.00000
221 -5.7992 2.00000
222 -5.7680 2.00000
223 -5.7578 2.00000
224 -5.7151 2.00000
225 -5.6955 2.00000
226 -5.6818 2.00000
227 -5.6391 2.00000
228 -5.6209 2.00000
229 -5.5762 2.00000
230 -5.5519 2.00000
231 -5.5346 2.00000
232 -5.5219 2.00000
233 -5.5178 2.00000
234 -5.4626 2.00000
235 -5.4519 2.00000
236 -5.3999 2.00000
237 -5.3779 2.00000
238 -5.3580 2.00000
239 -5.3257 2.00000
240 -5.3100 2.00000
241 -5.2832 2.00000
242 -5.2566 2.00000
243 -5.2406 2.00000
244 -5.2121 2.00000
245 -5.1904 2.00000
246 -5.1818 2.00000
247 -5.1198 2.00000
248 -5.1038 2.00000
249 -5.0996 2.00000
250 -5.0787 2.00000
251 -5.0581 2.00000
252 -5.0154 2.00000
253 -4.9834 2.00000
254 -4.9685 2.00000
255 -4.9402 2.00000
256 -4.9231 2.00000
257 -4.8553 2.00000
258 -4.8431 2.00000
259 -4.8183 2.00000
260 -4.7865 2.00000
261 -4.7703 2.00000
262 -4.7425 2.00000
263 -4.6955 2.00000
264 -4.6430 2.00000
265 -4.6301 2.00000
266 -4.5635 2.00000
267 -4.4945 2.00000
268 -4.4030 2.00000
269 -4.3429 2.00000
270 -4.3190 2.00000
271 -4.2947 2.00000
272 -4.1508 2.00000
273 -4.1447 2.00000
274 -4.1130 2.00000
275 -4.0830 2.00000
276 -3.9975 2.00000
277 -3.9926 2.00000
278 -3.8756 2.00000
279 -3.8196 2.00000
280 -3.7122 2.00000
281 -3.6051 2.00000
282 -3.5647 2.00000
283 -3.4522 2.00000
284 -3.4458 2.00000
285 -3.4282 2.00000
286 -3.4057 2.00000
287 -3.2687 2.00000
288 -3.1363 2.00000
289 -3.0634 2.00000
290 -2.9882 2.00000
291 -2.9326 2.00000
292 -2.9030 2.00000
293 -2.8712 2.00000
294 -2.8686 2.00000
295 -2.8486 2.00000
296 -2.8101 2.00000
297 -2.7859 2.00000
298 -2.7567 2.00000
299 -2.7445 2.00000
300 -2.6839 2.00000
301 -2.6368 2.00000
302 -2.6300 2.00000
303 -2.6040 2.00000
304 -2.5635 2.00000
305 -2.5184 2.00000
306 -2.4920 2.00000
307 -2.4758 2.00000
308 -2.3915 2.00000
309 -2.3779 2.00000
310 -2.3736 2.00000
311 -2.3591 2.00000
312 -2.3244 2.00000
313 -2.3003 2.00000
314 -2.2917 2.00000
315 -2.2401 2.00000
316 -2.2250 2.00000
317 -2.1893 2.00000
318 -2.0796 2.00000
319 -1.9923 2.00000
320 -1.9376 2.00000
321 -1.9015 2.00000
322 -1.8602 2.00000
323 -1.8500 2.00000
324 -1.8177 2.00000
325 -1.8074 2.00000
326 -1.7946 2.00000
327 -1.7761 2.00000
328 -1.7456 2.00000
329 -1.6905 2.00000
330 -1.6510 2.00000
331 -1.6428 2.00000
332 -1.5669 2.00000
333 -1.5558 2.00000
334 -1.5091 2.00000
335 -1.4985 2.00000
336 -1.4747 2.00000
337 -1.4587 2.00000
338 -1.4158 2.00000
339 -1.3932 2.00000
340 -1.3221 2.00000
341 -1.2125 2.00000
342 -0.8994 2.00254
343 -0.7271 2.04453
344 -0.6562 2.07049
345 -0.5626 1.97753
346 -0.5395 1.90491
347 0.4918 -0.00000
348 0.5921 -0.00000
349 0.7898 -0.00000
350 0.8462 -0.00000
351 1.0182 -0.00000
352 1.1491 -0.00000
353 1.6006 -0.00000
354 1.6165 -0.00000
355 1.7661 -0.00000
356 1.7901 -0.00000
357 1.8452 -0.00000
358 1.9119 -0.00000
359 1.9267 -0.00000
360 2.1157 -0.00000
361 2.1747 -0.00000
362 2.6782 -0.00000
363 2.9120 -0.00000
364 3.0095 -0.00000
365 3.0220 -0.00000
366 3.0757 -0.00000
367 3.1648 -0.00000
368 3.1910 -0.00000
369 3.2233 -0.00000
370 3.3017 -0.00000
371 3.3151 -0.00000
372 3.3546 -0.00000
373 3.3803 -0.00000
374 3.4756 -0.00000
375 3.5447 -0.00000
376 3.5467 -0.00000
377 3.5866 -0.00000
378 3.6119 -0.00000
379 3.6859 -0.00000
380 3.7739 -0.00000
381 3.8109 -0.00000
382 3.9890 -0.00000
383 4.0687 -0.00000
384 4.1691 -0.00000
385 4.3947 -0.00000
386 4.5588 -0.00000
387 4.5933 -0.00000
388 4.6243 -0.00000
389 4.6464 -0.00000
390 4.6646 -0.00000
391 4.7203 -0.00000
392 4.7583 -0.00000
393 4.7976 -0.00000
394 4.8192 -0.00000
395 4.8680 -0.00000
396 4.9345 0.00000
397 4.9521 0.00000
398 4.9783 0.00000
399 5.0021 0.00000
400 5.0247 0.00000
401 5.0392 0.00000
402 5.0869 0.00000
403 5.0991 0.00000
404 5.1311 0.00000
405 5.2152 0.00000
406 5.2397 0.00000
407 5.3658 0.00000
408 5.4146 0.00000
409 5.4606 0.00000
410 5.5278 0.00000
411 5.6013 0.00000
412 5.6619 0.00000
413 5.7016 0.00000
414 5.7970 0.00000
415 5.8727 0.00000
416 5.9406 0.00000
417 5.9817 0.00000
418 6.0797 0.00000
419 6.1458 0.00000
420 6.1680 0.00000
421 6.2092 0.00000
422 6.2719 0.00000
423 6.3222 0.00000
424 6.3567 0.00000
425 6.3618 0.00000
426 6.4255 0.00000
427 6.5077 0.00000
428 6.5601 0.00000
429 6.5907 0.00000
430 6.6671 0.00000
431 6.6967 0.00000
432 6.7143 0.00000
433 6.7276 0.00000
434 6.7729 0.00000
435 6.7863 0.00000
436 6.8472 0.00000
437 6.8773 0.00000
438 6.9101 0.00000
439 6.9308 0.00000
440 6.9897 0.00000
441 6.9997 0.00000
442 7.0298 0.00000
443 7.0739 0.00000
444 7.1246 0.00000
445 7.1371 0.00000
446 7.1703 0.00000
447 7.1908 0.00000
448 7.2220 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.292 0.002 -0.008 8.403 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.403 -0.004 0.013 -18.585 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.115 -4.351 -0.453 -0.032 -0.319 -0.105 -0.003 -0.071
-4.351 2.229 0.286 0.053 0.243 0.067 0.003 0.046
-0.453 0.286 1.883 -0.201 0.248 0.203 -0.039 0.035
-0.032 0.053 -0.201 1.396 0.206 -0.039 0.118 0.027
-0.319 0.243 0.248 0.206 1.529 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3749.66883 99.99899 -2961.37209 -205.22173 2268.33614 1115.08626
Hartree 6026.56052 9679.56294 6541.61047 -325.37014 1160.05364 206.00860
E(xc) -2772.18943 -2774.31869 -2772.06894 0.97813 5.80300 4.87387
Local -10903.66533-18504.14819-12270.01021 557.26762 -3357.05812 -1242.01125
n-local -1259.87558 -1258.62031 -1257.79416 -8.17431 -0.00318 -5.12230
augment 137.03966 139.43008 140.86636 -0.37116 2.27728 0.25843
Kinetic 11604.05698 11705.41755 11663.89999 -16.72441 -81.21177 -75.10293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9276369 -16.8632610 -19.0542033 2.3840055 -1.8030170 3.9906786
in kB -14.3008571 -10.9979514 -12.4268493 1.5548106 -1.1758991 2.6026573
external PRESSURE = -12.5752193 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.486E+02 -.135E+02 -.769E+02 0.522E+02 0.147E+02 0.792E+02 -.355E+01 -.113E+01 -.226E+01 0.215E-02 0.544E-03 0.909E-03
-.552E+02 0.704E+02 -.958E+02 0.557E+02 -.710E+02 0.963E+02 -.530E+00 0.653E+00 -.580E+00 0.212E-02 0.149E-02 0.725E-03
-.516E+02 -.257E+02 -.182E+02 0.522E+02 0.267E+02 0.180E+02 -.610E+00 -.106E+01 0.217E+00 0.188E-02 0.230E-03 0.110E-02
-.300E+02 -.353E+01 -.345E+01 0.336E+02 0.438E+01 0.609E+01 -.356E+01 -.851E+00 -.263E+01 0.226E-02 0.902E-03 0.553E-03
-.542E+02 -.760E+02 -.475E+01 0.543E+02 0.794E+02 0.309E+01 -.159E+00 -.336E+01 0.166E+01 -.536E-03 -.266E-02 0.833E-04
-.592E+02 -.861E+01 0.200E+01 0.586E+02 0.909E+01 -.312E+01 0.532E+00 -.500E+00 0.114E+01 -.138E-02 -.137E-02 -.959E-03
-.395E+02 0.109E+03 -.438E+02 0.390E+02 -.110E+03 0.435E+02 0.457E+00 0.108E+01 0.272E+00 -.153E-02 0.102E-02 -.177E-02
-.354E+02 0.149E+03 -.125E+03 0.352E+02 -.151E+03 0.126E+03 0.260E+00 0.292E+01 -.117E+01 -.139E-03 0.335E-02 -.196E-02
-.911E+01 0.697E+02 0.270E+02 0.657E+01 -.705E+02 -.305E+02 0.253E+01 0.784E+00 0.346E+01 -.572E-03 0.262E-02 -.389E-03
-.436E+02 0.228E+02 0.226E+02 0.407E+02 -.247E+02 -.255E+02 0.289E+01 0.193E+01 0.285E+01 -.780E-03 -.210E-02 0.740E-03
-.337E+02 0.230E+02 0.830E+01 0.350E+02 -.205E+02 -.274E+01 -.133E+01 -.251E+01 -.554E+01 0.346E-03 -.182E-03 0.510E-03
-.977E+02 -.438E+02 0.116E+03 0.992E+02 0.444E+02 -.118E+03 -.152E+01 -.685E+00 0.128E+01 -.892E-03 -.265E-02 0.938E-03
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.918E+02 -.931E+02 -.195E+01 -.145E+01 0.596E+00 -.938E-03 -.264E-02 0.228E-02
0.364E+02 -.329E+01 0.101E+03 -.365E+02 0.486E-01 -.108E+03 0.116E+00 0.323E+01 0.674E+01 -.793E-04 -.884E-03 0.287E-02
0.148E+03 0.609E+02 -.534E+01 -.149E+03 -.615E+02 0.637E+01 0.135E+01 0.609E+00 -.106E+01 0.145E-02 0.982E-03 0.179E-02
0.129E+03 0.997E+02 0.409E+01 -.130E+03 -.101E+03 -.407E+01 0.146E+01 0.904E+00 -.116E-02 0.125E-02 0.591E-03 -.280E-03
-.134E+02 -.723E+02 0.707E+02 0.170E+02 0.789E+02 -.690E+02 -.363E+01 -.654E+01 -.170E+01 -.145E-02 -.525E-02 -.109E-02
-.104E+03 0.105E+02 0.628E+02 0.106E+03 -.121E+02 -.630E+02 -.194E+01 0.161E+01 0.267E+00 -.139E-02 -.289E-02 -.574E-03
-.140E+03 -.165E+02 0.236E+02 0.142E+03 0.161E+02 -.239E+02 -.226E+01 0.418E+00 0.338E+00 0.583E-03 -.378E-03 0.329E-03
-.253E+02 -.256E+01 0.364E+02 0.228E+02 -.281E+01 -.395E+02 0.255E+01 0.535E+01 0.315E+01 0.173E-04 0.127E-02 0.141E-02
0.632E+02 -.843E+02 0.126E+02 -.646E+02 0.851E+02 -.119E+02 0.144E+01 -.836E+00 -.725E+00 -.462E-03 0.832E-03 0.173E-02
0.927E+02 -.605E+02 0.640E+02 -.946E+02 0.605E+02 -.641E+02 0.201E+01 -.547E-01 0.560E-01 -.124E-02 -.230E-02 0.359E-03
-.346E+02 -.160E+02 -.261E+02 0.356E+02 0.194E+02 0.284E+02 -.921E+00 -.354E+01 -.232E+01 -.960E-03 0.170E-02 -.279E-02
-.434E+02 0.291E+02 -.467E+02 0.443E+02 -.291E+02 0.477E+02 -.958E+00 -.286E-01 -.909E+00 -.708E-04 0.119E-03 -.277E-02
0.353E+02 -.469E+02 -.110E+02 -.358E+02 0.481E+02 0.114E+02 0.475E+00 -.109E+01 -.335E+00 0.483E-05 -.145E-03 -.199E-02
-.287E+02 -.313E+02 -.227E+02 0.303E+02 0.343E+02 0.257E+02 -.156E+01 -.295E+01 -.296E+01 -.178E-04 0.847E-03 -.570E-04
0.107E+03 -.648E+02 -.292E+01 -.109E+03 0.666E+02 0.165E+01 0.232E+01 -.180E+01 0.126E+01 -.427E-03 0.192E-02 -.139E-02
0.987E+02 -.193E+02 -.287E+02 -.996E+02 0.193E+02 0.279E+02 0.894E+00 0.550E-02 0.757E+00 0.454E-03 0.187E-02 -.854E-03
0.286E+02 0.531E+02 -.658E+02 -.282E+02 -.543E+02 0.657E+02 -.388E+00 0.126E+01 0.128E+00 0.337E-03 0.224E-02 -.775E-03
-.478E+02 0.838E+02 -.772E+02 0.502E+02 -.860E+02 0.789E+02 -.248E+01 0.215E+01 -.166E+01 0.579E-03 0.926E-03 -.162E-02
0.829E+02 0.264E+02 -.408E+02 -.850E+02 -.294E+02 0.383E+02 0.206E+01 0.297E+01 0.248E+01 0.779E-04 0.160E-02 -.310E-03
0.645E+02 0.174E+02 -.499E+02 -.657E+02 -.211E+02 0.481E+02 0.125E+01 0.374E+01 0.173E+01 0.743E-03 -.568E-03 -.687E-03
0.790E+02 -.552E+02 -.585E+02 -.748E+02 0.606E+02 0.593E+02 -.420E+01 -.547E+01 -.863E+00 0.471E-03 -.184E-02 -.373E-03
0.263E+02 0.602E+02 -.141E+03 -.258E+02 -.615E+02 0.144E+03 -.414E+00 0.133E+01 -.251E+01 -.129E-03 -.978E-03 -.102E-02
-.403E+02 0.551E+02 -.125E+03 0.414E+02 -.556E+02 0.127E+03 -.107E+01 0.477E+00 -.149E+01 0.926E-03 -.327E-03 -.173E-02
0.706E+02 0.118E+02 -.238E+01 -.760E+02 -.165E+02 0.216E+01 0.541E+01 0.469E+01 0.235E+00 0.202E-02 0.489E-03 -.130E-02
0.117E+03 -.865E+02 0.777E+02 -.117E+03 0.891E+02 -.799E+02 0.626E+00 -.259E+01 0.214E+01 0.281E-02 -.105E-02 -.229E-04
0.135E+03 -.807E+02 0.657E+02 -.136E+03 0.817E+02 -.678E+02 0.107E+01 -.970E+00 0.205E+01 0.171E-02 -.194E-02 -.266E-03
-.430E+02 -.849E+01 -.549E+02 0.447E+02 0.107E+02 0.613E+02 -.170E+01 -.222E+01 -.638E+01 -.599E-03 -.360E-02 -.596E-02
-.163E+03 0.333E+01 0.304E+01 0.165E+03 -.397E+01 -.419E+01 -.202E+01 0.634E+00 0.113E+01 -.184E-02 -.327E-02 -.297E-02
-.189E+03 -.177E+02 -.243E+02 0.191E+03 0.173E+02 0.245E+02 -.219E+01 0.382E+00 -.108E+00 -.757E-03 -.280E-02 0.236E-04
-.768E+02 -.293E+02 0.200E+02 0.761E+02 0.283E+02 -.265E+02 0.699E+00 0.987E+00 0.650E+01 -.720E-03 -.803E-03 0.260E-02
0.805E+02 -.502E+02 -.403E+02 -.819E+02 0.506E+02 0.409E+02 0.141E+01 -.494E+00 -.660E+00 0.694E-03 -.107E-03 0.132E-02
0.129E+03 -.988E+01 -.154E+02 -.131E+03 0.101E+02 0.151E+02 0.213E+01 -.250E+00 0.318E+00 0.847E-03 -.217E-02 -.340E-02
-.292E+02 -.749E+01 -.352E+02 0.289E+02 0.945E+01 0.391E+02 0.253E+00 -.200E+01 -.389E+01 0.129E-03 -.342E-03 0.125E-02
0.485E+02 0.301E+02 0.803E+01 -.494E+02 -.303E+02 -.701E+01 0.833E+00 0.289E+00 -.981E+00 0.194E-03 -.108E-02 -.112E-02
-.523E+02 -.608E+02 0.577E+02 0.529E+02 0.617E+02 -.572E+02 -.631E+00 -.983E+00 -.458E+00 -.410E-03 -.164E-02 -.210E-03
-.409E+02 -.481E+02 0.123E+02 0.402E+02 0.488E+02 -.822E+01 0.755E+00 -.692E+00 -.409E+01 -.199E-02 -.260E-02 0.191E-02
-.103E+03 -.784E+02 0.987E+02 0.105E+03 0.802E+02 -.989E+02 -.243E+01 -.186E+01 0.106E+00 0.112E-02 0.848E-03 0.364E-02
-.196E+02 -.172E+02 0.918E+02 0.204E+02 0.171E+02 -.925E+02 -.776E+00 0.679E-01 0.610E+00 0.131E-02 0.203E-02 0.500E-02
0.114E+03 0.451E+02 0.794E+02 -.114E+03 -.458E+02 -.797E+02 0.909E+00 0.688E+00 0.318E+00 0.512E-03 0.552E-03 0.245E-02
0.138E+03 0.834E+02 0.268E+02 -.141E+03 -.857E+02 -.265E+02 0.260E+01 0.227E+01 -.256E+00 -.107E-02 -.126E-02 0.799E-03
0.737E+02 0.291E+02 0.627E+02 -.724E+02 -.302E+02 -.663E+02 -.122E+01 0.115E+01 0.359E+01 -.614E-04 -.813E-03 -.802E-03
-.183E+02 -.442E+02 0.118E+02 0.173E+02 0.476E+02 -.163E+02 0.102E+01 -.341E+01 0.451E+01 0.130E-02 0.243E-02 0.360E-03
0.381E+02 -.161E+02 -.691E+02 -.398E+02 0.179E+02 0.748E+02 0.172E+01 -.172E+01 -.571E+01 0.114E-02 -.805E-04 -.290E-02
0.161E+03 0.210E+02 0.533E+01 -.163E+03 -.217E+02 -.685E+01 0.244E+01 0.723E+00 0.151E+01 0.178E-02 0.328E-03 -.210E-02
0.157E+03 0.154E+02 -.277E+02 -.159E+03 -.160E+02 0.275E+02 0.153E+01 0.613E+00 0.247E+00 0.785E-03 0.200E-02 0.315E-03
-.161E+02 -.382E+02 -.254E+02 0.179E+02 0.364E+02 0.180E+02 -.175E+01 0.180E+01 0.726E+01 -.126E-02 0.319E-02 0.402E-02
-.151E+03 -.869E+02 -.125E+03 0.153E+03 0.876E+02 0.126E+03 -.171E+01 -.706E+00 -.862E+00 -.261E-02 0.142E-02 -.319E-03
-.144E+03 -.397E+02 -.993E+02 0.147E+03 0.394E+02 0.997E+02 -.228E+01 0.272E+00 -.334E+00 -.122E-02 -.108E-03 -.361E-02
0.237E+01 -.251E+02 -.154E+02 -.835E+01 0.286E+02 0.178E+02 0.603E+01 -.345E+01 -.243E+01 0.563E-03 0.187E-02 0.324E-04
0.368E+02 -.373E+02 0.105E+03 -.373E+02 0.378E+02 -.107E+03 0.456E+00 -.546E+00 0.262E+01 0.126E-02 0.222E-02 0.102E-02
0.968E+02 -.618E+02 0.128E+03 -.977E+02 0.627E+02 -.129E+03 0.885E+00 -.930E+00 0.112E+01 0.128E-02 0.270E-02 0.150E-03
0.315E+02 0.406E+02 0.471E+02 -.278E+02 -.445E+02 -.502E+02 -.365E+01 0.387E+01 0.304E+01 0.499E-03 0.276E-02 0.212E-02
-.168E+02 0.501E+02 -.115E+03 0.167E+02 -.499E+02 0.116E+03 0.288E-01 -.209E+00 -.929E+00 0.163E-03 0.191E-02 0.166E-02
-.755E+02 0.539E+02 -.953E+02 0.765E+02 -.547E+02 0.964E+02 -.981E+00 0.791E+00 -.115E+01 0.528E-04 0.157E-02 0.843E-03
0.556E+02 -.105E+01 0.407E+02 -.573E+02 0.365E+01 -.379E+02 0.165E+01 -.272E+01 -.281E+01 0.326E-02 0.320E-02 0.113E-02
0.830E+02 0.512E+02 0.433E+02 -.842E+02 -.517E+02 -.429E+02 0.111E+01 0.544E+00 -.408E+00 0.136E-02 0.151E-02 -.151E-03
-.306E+02 -.232E+02 0.201E+02 0.307E+02 0.242E+02 -.194E+02 -.169E+00 -.970E+00 -.668E+00 0.113E-02 -.464E-03 -.164E-02
0.396E+02 -.106E+02 0.202E+02 -.420E+02 0.123E+02 -.171E+02 0.245E+01 -.175E+01 -.306E+01 0.387E-04 -.219E-03 0.669E-03
-.117E+03 -.447E+02 -.476E+01 0.120E+03 0.468E+02 0.471E+01 -.266E+01 -.212E+01 0.515E-01 -.110E-03 0.331E-03 -.115E-02
-.802E+02 0.190E+02 -.188E+02 0.813E+02 -.188E+02 0.184E+02 -.108E+01 -.257E+00 0.356E+00 -.160E-02 -.110E-03 -.155E-02
0.580E+02 0.928E+02 0.974E-01 -.586E+02 -.935E+02 -.836E+00 0.572E+00 0.766E+00 0.731E+00 -.194E-02 0.121E-02 -.747E-04
0.139E+03 0.973E+02 0.388E+02 -.141E+03 -.991E+02 -.390E+02 0.240E+01 0.177E+01 0.196E+00 -.988E-03 0.156E-02 0.478E-03
-.763E+01 0.757E+02 0.299E+01 0.102E+02 -.779E+02 -.569E+01 -.248E+01 0.224E+01 0.268E+01 -.183E-02 -.139E-02 -.152E-02
-.529E+02 0.444E+02 -.433E+02 0.541E+02 -.472E+02 0.404E+02 -.117E+01 0.289E+01 0.294E+01 -.338E-02 -.159E-02 -.228E-02
-.183E+02 0.116E+01 -.744E+02 0.154E+02 0.417E+01 0.765E+02 0.301E+01 -.532E+01 -.210E+01 -.121E-02 -.163E-02 -.244E-02
0.769E+02 0.655E+02 0.531E+02 -.787E+02 -.672E+02 -.546E+02 0.176E+01 0.163E+01 0.146E+01 0.960E-03 -.147E-02 -.118E-02
0.715E+02 0.627E+02 0.147E+02 -.736E+02 -.635E+02 -.151E+02 0.207E+01 0.810E+00 0.323E+00 -.425E-03 0.116E-02 -.146E-03
-.757E+02 0.329E+02 -.645E+02 0.790E+02 -.395E+02 0.632E+02 -.330E+01 0.657E+01 0.131E+01 -.226E-02 0.333E-02 -.910E-03
-.143E+03 -.664E+02 -.144E+03 0.145E+03 0.676E+02 0.145E+03 -.170E+01 -.118E+01 -.871E+00 -.333E-02 0.444E-03 -.279E-02
-.154E+03 -.245E+02 -.147E+03 0.157E+03 0.246E+02 0.148E+03 -.257E+01 -.110E+00 -.148E+01 -.224E-02 -.134E-02 -.246E-02
-.473E+02 -.548E+02 0.337E+02 0.443E+02 0.546E+02 -.376E+02 0.297E+01 0.111E+00 0.389E+01 -.207E-02 -.146E-02 0.128E-02
0.563E+00 -.707E+02 -.457E+02 0.149E+00 0.719E+02 0.477E+02 -.692E+00 -.121E+01 -.197E+01 0.207E-02 -.203E-02 -.122E-02
0.118E+03 0.182E+01 0.136E+02 -.120E+03 -.290E+01 -.129E+02 0.198E+01 0.112E+01 -.774E+00 0.298E-02 -.180E-02 0.330E-02
-.220E+02 0.776E+01 0.831E+02 0.256E+02 -.113E+02 -.795E+02 -.370E+01 0.348E+01 -.361E+01 0.102E-02 0.191E-02 0.443E-03
-.845E+02 -.708E+02 0.156E+03 0.861E+02 0.714E+02 -.158E+03 -.161E+01 -.614E+00 0.142E+01 -.154E-02 0.139E-02 0.163E-02
-.136E+03 -.559E+02 0.692E+02 0.139E+03 0.557E+02 -.694E+02 -.312E+01 0.195E+00 0.101E+00 -.190E-02 -.613E-03 0.385E-02
0.404E+02 -.234E+02 0.555E+02 -.410E+02 0.278E+02 -.579E+02 0.560E+00 -.439E+01 0.249E+01 0.643E-03 0.613E-03 0.126E-03
0.102E+02 -.264E+02 -.194E+02 -.109E+02 0.279E+02 0.193E+02 0.698E+00 -.151E+01 0.398E-01 -.494E-03 0.122E-03 0.117E-02
-.759E+02 0.744E+01 0.111E+03 0.760E+02 -.657E+01 -.112E+03 -.721E-01 -.882E+00 0.140E+01 -.620E-03 0.442E-03 0.540E-03
-.155E+02 -.260E+02 0.965E+02 0.132E+02 0.300E+02 -.981E+02 0.233E+01 -.399E+01 0.157E+01 -.631E-03 0.122E-02 0.136E-02
-.132E+03 0.537E+02 0.166E+03 0.133E+03 -.543E+02 -.169E+03 -.906E+00 0.593E+00 0.296E+01 -.652E-03 -.968E-03 0.951E-04
-.104E+03 0.535E+02 0.795E+02 0.105E+03 -.542E+02 -.802E+02 -.526E+00 0.730E+00 0.712E+00 -.843E-03 -.221E-02 0.698E-03
-.439E+02 -.335E+01 -.803E+02 0.441E+02 0.303E+01 0.812E+02 -.211E+00 0.313E+00 -.846E+00 -.932E-03 -.192E-02 0.660E-03
0.246E+02 -.378E+02 -.135E+03 -.262E+02 0.386E+02 0.138E+03 0.161E+01 -.869E+00 -.268E+01 -.356E-03 -.157E-02 0.881E-03
-.175E+02 0.209E+02 -.451E+02 0.198E+02 -.245E+02 0.462E+02 -.225E+01 0.361E+01 -.110E+01 -.883E-03 -.187E-02 0.778E-03
-.278E+02 0.703E+02 0.358E+02 0.303E+02 -.734E+02 -.335E+02 -.252E+01 0.303E+01 -.236E+01 -.645E-03 -.261E-02 0.446E-03
0.402E+02 -.329E+02 0.619E+02 -.433E+02 0.378E+02 -.643E+02 0.316E+01 -.489E+01 0.234E+01 -.609E-03 -.211E-02 0.178E-02
0.658E+02 0.829E+02 0.156E+03 -.664E+02 -.845E+02 -.157E+03 0.611E+00 0.163E+01 0.111E+01 -.111E-02 -.322E-02 0.900E-03
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.162E+03 0.993E+00 0.838E+00 0.173E+01 -.592E-04 -.344E-02 0.121E-02
0.186E+02 0.138E+02 0.303E+02 -.143E+02 -.193E+02 -.289E+02 -.433E+01 0.549E+01 -.134E+01 0.194E-02 -.162E-02 0.263E-02
-.886E+01 -.110E+03 -.657E+02 0.916E+01 0.112E+03 0.669E+02 -.306E+00 -.189E+01 -.125E+01 0.151E-02 0.425E-03 0.307E-02
-.450E+02 -.957E+02 -.714E+02 0.459E+02 0.964E+02 0.727E+02 -.911E+00 -.691E+00 -.135E+01 0.240E-03 0.361E-03 0.273E-02
0.633E+02 -.398E+01 0.320E+02 -.673E+02 0.591E+01 -.385E+02 0.405E+01 -.194E+01 0.647E+01 0.107E-02 0.680E-03 0.200E-02
0.112E+03 -.475E+02 -.872E+02 -.114E+03 0.484E+02 0.891E+02 0.187E+01 -.981E+00 -.188E+01 0.161E-03 0.202E-02 0.743E-03
0.109E+03 -.732E+02 -.423E+02 -.110E+03 0.739E+02 0.420E+02 0.988E+00 -.697E+00 0.319E+00 -.102E-02 0.280E-02 -.910E-03
0.453E+02 -.436E+02 0.307E+02 -.466E+02 0.444E+02 -.324E+02 0.127E+01 -.836E+00 0.174E+01 -.911E-03 0.180E-02 -.353E-02
-.278E+02 0.443E+02 0.588E+02 0.275E+02 -.441E+02 -.599E+02 0.314E+00 -.222E+00 0.110E+01 0.368E-03 0.857E-03 -.309E-02
-.617E+02 0.708E+02 0.539E+02 0.627E+02 -.712E+02 -.551E+02 -.107E+01 0.447E+00 0.123E+01 0.176E-02 -.188E-03 -.128E-02
0.109E+03 0.514E+01 0.640E+02 -.114E+03 -.498E+01 -.655E+02 0.487E+01 -.170E+00 0.153E+01 0.108E-02 0.721E-03 -.398E-03
-.130E+03 0.353E+02 -.861E+01 0.139E+03 -.365E+02 0.751E+01 -.833E+01 0.116E+01 0.106E+01 -.661E-03 0.102E-02 0.252E-02
-.403E+02 0.389E+02 0.497E+02 0.421E+02 -.405E+02 -.527E+02 -.175E+01 0.165E+01 0.306E+01 0.139E-02 0.430E-03 0.166E-02
0.825E+02 -.729E+02 -.120E+03 -.836E+02 0.755E+02 0.125E+03 0.110E+01 -.257E+01 -.474E+01 0.557E-03 -.131E-03 -.932E-03
-.974E+02 -.135E+02 0.725E+02 0.101E+03 0.124E+02 -.749E+02 -.356E+01 0.109E+01 0.235E+01 -.113E-02 -.819E-03 0.258E-02
0.700E+02 0.194E+01 -.738E+02 -.685E+02 -.344E+01 0.758E+02 -.162E+01 0.146E+01 -.196E+01 0.736E-02 0.346E-02 -.946E-03
0.314E+02 0.632E+02 0.117E+03 -.331E+02 -.650E+02 -.120E+03 0.169E+01 0.178E+01 0.358E+01 0.261E-02 0.288E-02 0.257E-02
-.660E+00 0.209E+02 -.136E+03 0.102E+01 -.214E+02 0.141E+03 -.389E+00 0.448E+00 -.546E+01 -.641E-03 -.653E-03 -.314E-02
0.933E+01 0.883E+02 0.820E+02 -.122E+02 -.951E+02 -.842E+02 0.288E+01 0.677E+01 0.223E+01 -.307E-03 0.314E-02 0.233E-02
0.655E+02 -.286E+02 0.682E+02 -.665E+02 0.293E+02 -.700E+02 0.109E+01 -.645E+00 0.179E+01 -.139E-02 -.208E-02 0.201E-02
0.134E+03 0.968E+01 0.194E+02 -.159E+03 -.249E+02 0.108E+02 0.246E+02 0.152E+02 -.302E+02 -.569E-03 -.492E-02 -.378E-03
0.663E+02 0.173E+03 -.168E+03 -.861E+02 -.223E+03 0.181E+03 0.199E+02 0.497E+02 -.124E+02 0.134E-02 0.211E-02 -.803E-03
0.709E+02 -.187E+03 0.238E+03 -.814E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.350E+02 0.154E-02 -.967E-04 -.123E-02
-.279E+02 0.285E+03 -.141E+03 0.371E+02 -.329E+03 0.176E+03 -.916E+01 0.433E+02 -.344E+02 -.448E-03 0.578E-02 -.211E-04
-.169E+03 -.277E+03 0.214E+02 0.183E+03 0.331E+03 -.287E+02 -.141E+02 -.534E+02 0.725E+01 -.128E-02 -.531E-02 0.114E-02
-.642E+02 -.230E+02 0.107E+03 0.842E+02 0.351E+02 -.144E+03 -.200E+02 -.121E+02 0.375E+02 0.319E-02 0.575E-03 0.162E-02
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.294E+03 0.134E+03 -.277E+02 0.472E+02 -.160E+02 0.708E-03 0.710E-03 -.385E-02
0.160E+03 -.639E+02 0.176E+03 -.198E+03 0.805E+02 -.212E+03 0.382E+02 -.166E+02 0.362E+02 0.184E-03 0.268E-02 0.260E-02
-.117E+03 0.833E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.421E+02 0.176E+02 -.324E+02 0.769E-03 0.957E-03 0.140E-02
0.181E+03 -.204E+03 -.986E+02 -.214E+03 0.248E+03 0.894E+02 0.330E+02 -.440E+02 0.919E+01 0.800E-03 -.186E-02 -.182E-02
-.155E+03 -.260E+02 -.143E+03 0.186E+03 0.184E+02 0.171E+03 -.310E+02 0.765E+01 -.281E+02 0.341E-02 0.124E-02 -.456E-02
-.219E+02 0.218E+03 0.110E+02 -.474E+01 -.264E+03 -.211E+02 0.267E+02 0.461E+02 0.101E+02 -.402E-04 -.631E-03 0.248E-02
-.248E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.388E+02 -.346E+02 0.226E+02 -.986E-03 -.212E-02 0.335E-02
0.347E+03 0.132E+03 0.814E+01 -.397E+03 -.152E+03 0.169E+01 0.501E+02 0.201E+02 -.981E+01 0.285E-02 0.421E-03 -.352E-02
-.254E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.316E+02 -.373E+01 -.409E+02 -.548E-02 -.340E-04 -.726E-02
-.212E+03 -.573E+02 -.192E+03 0.233E+03 0.839E+02 0.216E+03 -.208E+02 -.265E+02 -.245E+02 -.232E-02 -.292E-02 -.311E-02
0.242E+03 0.232E+03 0.156E+03 -.276E+03 -.276E+03 -.169E+03 0.337E+02 0.442E+02 0.130E+02 -.459E-04 -.873E-04 0.987E-03
-.113E+03 -.682E+02 0.194E+03 0.157E+03 0.935E+02 -.214E+03 -.441E+02 -.253E+02 0.199E+02 -.138E-02 -.967E-03 0.186E-02
0.220E+03 0.159E+03 0.162E+02 -.271E+03 -.178E+03 -.697E+01 0.507E+02 0.186E+02 -.919E+01 0.308E-02 -.987E-03 -.165E-02
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.203E+03 -.385E+02 -.380E+02 -.157E+02 -.759E-03 0.200E-02 -.182E-02
0.113E+03 -.959E+02 -.961E+02 -.121E+03 0.123E+03 0.129E+03 0.840E+01 -.274E+02 -.331E+02 0.213E-03 0.245E-02 0.105E-02
0.221E+03 0.545E+02 -.135E+03 -.246E+03 -.650E+02 0.181E+03 0.259E+02 0.105E+02 -.453E+02 0.167E-02 0.113E-02 -.114E-02
-.228E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.343E+02 0.257E+02 0.370E+02 -.154E-02 0.127E-02 -.346E-03
0.893E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.135E-02 -.226E-02 0.658E-03
-.120E+02 0.822E+02 0.273E+03 0.190E+02 -.817E+02 -.329E+03 -.706E+01 -.419E+00 0.558E+02 0.282E-03 -.359E-02 -.238E-02
-.106E+02 -.424E+02 0.227E+01 0.108E+02 0.480E+02 -.455E+01 -.231E+00 -.555E+01 0.227E+01 -.200E-03 -.818E-03 0.812E-05
-.427E+01 0.565E+02 -.477E+02 0.375E+01 -.619E+02 0.502E+02 0.519E+00 0.536E+01 -.245E+01 -.987E-04 0.122E-02 -.706E-03
-.423E+02 -.145E+02 0.543E+02 0.457E+02 0.160E+02 -.588E+02 -.341E+01 -.150E+01 0.455E+01 -.400E-03 -.797E-03 0.512E-03
-.245E+02 -.429E+02 0.189E+02 0.284E+02 0.473E+02 -.185E+02 -.383E+01 -.442E+01 -.457E+00 -.431E-03 -.960E-03 0.616E-03
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.219E+02 0.242E+02 0.363E+01 0.114E+01 -.435E+01 0.398E-03 0.620E-04 0.288E-03
0.566E+02 0.470E+02 -.284E+01 -.606E+02 -.512E+02 0.228E+01 0.394E+01 0.426E+01 0.568E+00 0.278E-03 0.351E-03 0.468E-04
-.352E+02 0.261E+02 0.195E+02 0.388E+02 -.304E+02 -.213E+02 -.362E+01 0.432E+01 0.180E+01 -.499E-03 -.508E-03 -.808E-04
-.641E+02 -.499E+01 -.107E+01 0.700E+02 0.519E+01 0.160E+01 -.586E+01 -.204E+00 -.522E+00 0.200E-03 0.951E-04 0.147E-04
0.293E+02 -.355E+02 -.112E+02 -.327E+02 0.397E+02 0.135E+02 0.337E+01 -.423E+01 -.225E+01 -.955E-04 0.229E-04 0.385E-03
0.445E+02 0.774E+00 0.175E+02 -.503E+02 -.159E+01 -.175E+02 0.580E+01 0.815E+00 0.212E-01 -.210E-04 -.543E-03 0.180E-03
0.402E+02 -.228E+02 0.243E+01 -.443E+02 0.262E+02 -.497E+01 0.417E+01 -.334E+01 0.254E+01 -.252E-03 0.305E-03 -.265E-03
-.241E+02 0.313E+02 -.249E+02 0.284E+02 -.346E+02 0.274E+02 -.429E+01 0.328E+01 -.251E+01 0.200E-03 0.393E-03 -.359E-03
-.275E+01 0.383E+02 -.613E+02 0.289E+01 -.428E+02 0.653E+02 -.140E+00 0.449E+01 -.398E+01 -.460E-04 -.272E-03 0.384E-04
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.599E+02 -.410E+01 0.239E+00 -.414E+01 0.327E-03 -.273E-03 -.345E-03
0.327E+02 -.253E+02 0.333E+02 -.330E+02 0.300E+02 -.370E+02 0.283E+00 -.470E+01 0.371E+01 0.573E-03 -.245E-03 -.177E-03
0.409E+02 -.273E+02 0.348E+02 -.453E+02 0.279E+02 -.387E+02 0.440E+01 -.587E+00 0.391E+01 0.229E-03 -.517E-03 -.249E-03
-.564E+02 0.221E+01 0.157E+02 0.608E+02 -.358E+01 -.194E+02 -.435E+01 0.137E+01 0.369E+01 -.471E-03 -.691E-03 -.394E-03
-.713E+02 -.895E+01 -.119E+02 0.770E+02 0.914E+01 0.136E+02 -.561E+01 -.194E+00 -.167E+01 0.172E-03 -.888E-03 0.312E-03
0.457E+02 -.283E+02 -.236E+02 -.500E+02 0.299E+02 0.272E+02 0.434E+01 -.155E+01 -.357E+01 0.147E-03 0.178E-03 0.453E-03
0.753E+02 -.212E+01 0.932E+01 -.809E+02 0.174E+01 -.110E+02 0.561E+01 0.384E+00 0.167E+01 0.370E-03 -.506E-03 -.582E-03
-.523E+02 -.366E+02 0.301E+02 0.571E+02 0.402E+02 -.303E+02 -.470E+01 -.362E+01 0.262E+00 0.114E-03 0.134E-03 0.939E-03
0.486E+02 0.328E+02 -.602E+01 -.533E+02 -.364E+02 0.624E+01 0.470E+01 0.361E+01 -.227E+00 -.341E-03 -.361E-03 0.281E-03
0.659E+02 0.177E+02 0.129E+02 -.701E+02 -.199E+02 -.167E+02 0.419E+01 0.217E+01 0.376E+01 0.597E-03 0.112E-03 -.393E-03
0.657E+02 0.125E+02 -.858E+01 -.713E+02 -.127E+02 0.101E+02 0.557E+01 0.236E+00 -.156E+01 0.625E-03 0.674E-03 0.160E-03
-.624E+02 -.323E+02 -.495E+02 0.664E+02 0.339E+02 0.533E+02 -.405E+01 -.167E+01 -.382E+01 -.762E-03 0.398E-03 -.176E-03
-.711E+02 -.847E+01 -.315E+02 0.769E+02 0.824E+01 0.301E+02 -.576E+01 0.232E+00 0.134E+01 -.242E-03 0.328E-04 -.126E-02
0.115E+02 -.708E+01 0.424E+02 -.107E+02 0.739E+01 -.483E+02 -.762E+00 -.306E+00 0.589E+01 0.247E-03 0.640E-03 0.341E-03
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.385E+01 -.282E+01 0.332E+01 0.320E-03 0.775E-03 0.150E-03
-.172E+01 0.145E+02 -.595E+02 0.125E+01 -.143E+02 0.652E+02 0.468E+00 -.229E+00 -.569E+01 -.307E-04 0.436E-03 0.353E-03
-.374E+02 0.288E+02 -.384E+02 0.414E+02 -.314E+02 0.416E+02 -.399E+01 0.266E+01 -.319E+01 -.549E-04 0.225E-03 0.391E-03
-.407E+02 -.253E+02 -.963E+01 0.455E+02 0.289E+02 0.974E+01 -.475E+01 -.359E+01 -.891E-01 -.131E-03 -.263E-03 -.320E-03
0.558E+02 0.323E+02 0.182E+02 -.607E+02 -.357E+02 -.183E+02 0.487E+01 0.337E+01 0.970E-01 -.896E-04 0.673E-03 0.319E-03
0.415E+02 0.312E+02 0.386E+02 -.447E+02 -.357E+02 -.411E+02 0.324E+01 0.444E+01 0.243E+01 0.235E-03 -.387E-03 -.184E-03
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.296E+02 -.122E+02 0.589E+01 0.307E-01 0.829E+00 0.813E-04 0.118E-03 0.148E-03
-.456E+02 -.332E+02 -.476E+02 0.484E+02 0.375E+02 0.503E+02 -.284E+01 -.426E+01 -.279E+01 -.793E-03 -.150E-03 -.102E-02
-.680E+02 -.695E+01 -.523E+02 0.738E+02 0.629E+01 0.538E+02 -.576E+01 0.667E+00 -.154E+01 -.385E-03 -.464E-03 -.449E-03
0.641E+01 -.260E+02 -.576E+02 -.811E+01 0.276E+02 0.627E+02 0.171E+01 -.166E+01 -.516E+01 0.659E-03 -.382E-03 -.156E-02
0.734E+02 0.116E+02 0.567E-01 -.791E+02 -.124E+02 0.106E+01 0.572E+01 0.797E+00 -.111E+01 0.835E-04 -.969E-04 0.132E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.706E+02 -.154E+01 -.249E+01 0.516E+01 -.245E-03 0.592E-03 0.413E-03
-.417E+02 -.184E+02 0.141E+02 0.474E+02 0.195E+02 -.151E+02 -.573E+01 -.110E+01 0.972E+00 0.332E-03 0.295E-03 0.483E-03
-.410E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.686E+02 -.235E+01 0.135E+01 0.524E+01 -.141E-03 -.135E-03 0.302E-04
0.245E+02 -.180E+02 -.570E+02 -.269E+02 0.193E+02 0.623E+02 0.242E+01 -.138E+01 -.522E+01 0.242E-04 -.322E-03 -.193E-04
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.505E-01 0.503E+01 0.301E+01 -.339E-03 -.824E-03 0.193E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.660E+02 0.353E+01 0.629E+00 0.463E+01 -.194E-03 -.102E-02 0.156E-03
-.169E+00 -.461E+02 -.372E+02 0.651E-01 0.512E+02 0.401E+02 0.105E+00 -.506E+01 -.295E+01 0.484E-03 0.483E-03 0.672E-03
-.278E+02 -.339E+02 -.468E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.495E+00 -.476E+01 0.107E-03 0.118E-03 0.535E-03
0.382E+02 -.159E+02 -.447E+02 -.403E+02 0.172E+02 0.500E+02 0.211E+01 -.136E+01 -.534E+01 0.996E-04 0.451E-03 0.360E-03
0.442E+02 -.292E+02 -.178E+02 -.491E+02 0.323E+02 0.183E+02 0.485E+01 -.308E+01 -.421E+00 -.342E-03 0.874E-03 -.514E-03
-.146E+02 0.259E+02 0.250E+02 0.168E+02 -.274E+02 -.300E+02 -.223E+01 0.151E+01 0.507E+01 0.770E-04 0.320E-03 -.951E-03
-.402E+02 0.357E+02 0.209E+02 0.451E+02 -.386E+02 -.214E+02 -.496E+01 0.292E+01 0.471E+00 0.477E-03 -.120E-03 -.158E-03
0.565E+02 0.250E+01 0.317E+02 -.621E+02 -.433E+01 -.360E+02 0.560E+01 0.184E+01 0.430E+01 -.571E-03 -.605E-04 -.695E-03
0.975E+01 -.183E+02 0.180E+02 -.127E+02 0.202E+02 -.229E+02 0.291E+01 -.183E+01 0.485E+01 -.622E-03 0.658E-03 -.138E-02
-----------------------------------------------------------------------------------------------
0.789E+01 0.495E+01 0.608E+02 0.592E-12 -.803E-12 -.146E-12 -.792E+01 -.499E+01 -.607E+02 0.858E-02 -.536E-02 -.806E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66649 5.99209 11.86971 0.015883 0.013873 0.011790
0.29841 6.68899 12.46662 -0.019518 0.002217 -0.009491
0.38584 7.96394 11.88851 -0.006847 -0.014624 0.006392
12.84088 8.08069 10.85870 0.010654 0.000210 0.008143
1.31218 8.90463 12.32482 0.011998 0.021070 0.003432
2.12784 8.48907 13.37146 0.006083 -0.017457 0.018647
2.05340 7.20502 0.46020 0.014180 0.019951 0.011735
1.14231 6.25493 0.01319 0.009803 -0.000976 0.013363
2.91011 7.17208 1.67547 -0.012376 -0.005852 0.003438
3.02780 9.31723 0.74191 -0.016722 -0.021059 -0.003606
3.67711 9.06581 3.10803 -0.009820 0.006546 0.018761
4.61297 10.08848 3.25160 -0.001413 0.007135 0.002984
4.69831 10.80062 4.44957 -0.004664 -0.011682 -0.014322
3.84273 10.46906 5.49801 0.000094 -0.011027 -0.014106
2.91182 9.43089 5.36388 0.000476 -0.013622 -0.029303
2.82975 8.73009 4.17355 0.005443 0.023786 0.021573
4.49028 12.26966 7.01632 -0.016442 0.035050 0.013897
5.87855 12.37240 7.04807 0.000456 0.000008 -0.005466
6.46094 0.03090 7.62082 -0.027608 0.021827 0.014153
5.65175 1.03908 8.14800 0.013438 -0.022905 0.001526
4.25873 0.94366 8.07183 0.009264 -0.007636 -0.002347
3.68308 13.29275 7.50252 0.058553 -0.001601 -0.006547
7.21421 2.06301 9.84001 0.047241 -0.058064 0.034636
7.33440 3.43159 10.41282 0.010398 0.016055 0.015597
6.37215 4.24522 9.80711 -0.001097 0.020956 0.007036
5.68327 3.44844 8.76851 -0.000785 0.013705 0.016813
6.16745 5.57541 10.16279 0.015781 -0.013731 -0.003021
7.04492 6.05840 11.12661 -0.010110 -0.002121 -0.016113
8.02620 5.25216 11.70793 0.014225 0.003735 0.006431
8.19655 3.90806 11.39533 -0.017980 0.009450 -0.009242
8.88165 6.10668 12.56026 0.017100 -0.017534 0.000464
7.23988 7.45099 11.61211 -0.012392 0.040479 -0.011407
9.30945 8.56358 12.55501 -0.007604 0.004345 -0.017600
10.31642 8.50375 0.05442 0.007863 -0.013025 0.015725
11.30915 9.47470 0.08298 -0.017239 0.006325 -0.022294
11.27965 10.53054 12.64646 0.016474 -0.003982 0.019309
10.24137 10.63573 11.72137 -0.007229 0.012992 -0.018595
9.25820 9.65217 11.66952 0.005891 -0.006626 -0.000185
12.64331 11.97067 0.42272 0.006089 0.022779 0.070291
0.44567 12.10442 0.79892 -0.021207 -0.014004 -0.022850
0.76519 12.50246 2.10256 -0.028718 0.006902 0.032053
13.27326 12.80114 2.99669 -0.002970 -0.005699 -0.045604
11.93874 12.77580 2.56674 0.029316 -0.008330 -0.018609
11.61937 12.34787 1.29444 0.044160 -0.002232 0.011176
12.62081 12.32026 5.29008 -0.027182 -0.037376 -0.026293
12.67499 13.03369 6.56999 -0.018339 0.002424 0.037030
0.19246 0.48104 6.50558 0.001210 0.006252 0.042244
0.67459 0.53271 5.08148 0.037626 0.030575 -0.019159
0.61274 1.17013 7.64124 -0.006319 -0.023316 -0.026896
13.38157 0.96514 8.79038 -0.002113 -0.012874 -0.016340
12.21642 0.20295 8.76471 0.003962 -0.009775 0.002506
11.84973 12.89276 7.67471 0.037362 0.021843 -0.004263
11.52006 0.30903 10.05912 0.117729 0.050997 -0.012641
0.04538 1.49130 10.20404 0.030457 0.002315 0.013987
11.98306 1.47379 12.21760 0.027729 0.021251 0.020216
10.63268 1.48736 12.61582 0.034307 0.000013 -0.010556
10.26770 1.93136 0.41445 0.014689 0.014734 0.013306
11.23776 2.39677 1.30411 0.029195 -0.016473 -0.085171
12.58434 2.36284 0.92840 -0.034778 0.010544 0.023997
12.95746 1.89383 13.14292 -0.028549 -0.005439 -0.002110
9.83466 3.38702 3.06230 0.041892 -0.023038 -0.010897
8.88473 4.02985 2.26197 -0.020385 0.012170 -0.009404
7.81530 4.70864 2.85390 -0.004690 0.001058 0.020591
7.68323 4.75113 4.24076 0.004269 -0.001338 -0.007080
8.63092 4.09217 5.03786 -0.007451 0.002515 0.003325
9.69407 3.40936 4.45812 -0.010194 0.008608 0.002200
5.44152 5.37862 5.40552 -0.085439 -0.117505 -0.032045
5.16336 6.51911 6.35257 -0.008322 0.005178 0.011693
6.27312 7.37247 6.34479 -0.012930 -0.004377 0.010336
7.21858 6.88212 5.31736 0.015913 0.011106 0.019815
6.41821 8.45156 7.21444 -0.023989 -0.015465 -0.006902
5.34660 8.65936 8.07266 0.006208 -0.003290 -0.013304
4.19229 7.87521 8.03052 -0.001050 -0.000636 -0.007173
4.06853 6.77224 7.18218 0.025171 0.001111 -0.016650
3.18820 8.50070 8.93993 0.052153 0.012234 -0.022749
5.14504 9.75794 9.04762 0.081430 0.077273 0.023923
3.07681 10.78982 10.01489 0.026510 0.009752 0.001713
1.71208 10.94318 9.74584 -0.016686 0.008387 -0.007667
1.04083 12.11176 10.09803 0.028894 -0.004850 -0.007054
1.74169 13.19408 10.63743 0.002534 -0.054503 -0.021529
3.07316 12.99765 11.02323 -0.002066 0.003467 -0.000992
3.73295 11.80096 10.73906 -0.039331 0.006663 -0.018104
1.49575 3.64550 10.05582 -0.066138 -0.029074 -0.057408
0.09366 3.06707 10.20682 0.021237 -0.002932 0.042777
12.63661 3.59423 9.21996 -0.035888 0.032495 -0.058308
13.03366 4.31012 8.14106 -0.010218 -0.022395 0.042608
0.90595 4.53312 7.86429 -0.012865 -0.008552 0.014098
1.86219 4.18780 8.75697 0.056953 0.017787 -0.037188
11.13690 5.87041 7.92936 -0.003130 0.025110 0.004908
10.92665 6.99667 7.01367 0.005848 -0.005161 0.000350
11.57322 6.71295 5.80179 0.004630 -0.005231 0.012334
12.36482 5.46999 5.99150 0.019885 0.005043 -0.026100
11.44756 7.53928 4.68743 -0.014233 0.009094 0.007436
10.68551 8.68449 4.90165 -0.003929 -0.007634 0.002262
10.16126 9.01529 6.15326 -0.009524 -0.003758 -0.008852
10.24004 8.17791 7.25426 -0.000512 0.006976 -0.016454
9.38172 10.26305 6.02824 0.002051 -0.012815 0.004535
10.15076 9.66827 3.92322 0.002985 0.005289 -0.043048
8.65927 11.69533 4.14519 -0.010426 0.017613 0.003161
7.86106 11.58321 3.00211 -0.002333 -0.004410 -0.001642
7.06353 12.65322 2.59258 0.011952 -0.004831 0.014034
7.06520 0.37007 3.33896 -0.013279 0.001401 -0.016281
7.90761 0.49567 4.44932 0.001247 0.007444 0.007867
8.70453 12.90708 4.84752 -0.004749 -0.008006 -0.007540
5.61022 1.72900 1.94566 -0.000877 -0.006622 -0.054144
4.41958 2.45471 2.04936 0.001746 -0.002287 0.012704
3.77631 2.86556 0.88438 0.018594 -0.009916 -0.002657
4.30202 2.54848 13.09906 0.004288 -0.005783 0.010622
5.48816 1.81924 13.01833 0.005684 -0.007548 0.013332
6.16146 1.41654 0.70050 -0.029973 0.011141 0.011763
12.12659 6.88580 10.95430 0.017566 -0.005371 0.017632
3.41204 8.49013 1.83390 -0.019782 -0.011258 -0.032078
6.21607 2.14800 8.83517 -0.027796 0.027154 -0.009378
8.44524 7.44445 12.36134 0.006657 -0.012052 -0.008353
13.45421 13.01536 4.39441 -0.009522 -0.008904 0.020634
12.34686 1.05399 10.90411 -0.058429 -0.040694 -0.035015
6.75443 5.62832 4.89795 -0.002711 -0.001973 0.012505
3.78714 9.66838 9.47953 -0.031309 -0.020090 -0.015162
12.11097 5.03901 7.33812 0.012211 0.013415 -0.013024
9.35789 10.57844 4.66551 0.015885 -0.015354 -0.002026
3.80720 11.09686 6.71777 -0.007398 -0.010103 0.014479
12.23852 4.87143 12.11457 0.009175 -0.008237 0.013961
12.59582 8.98611 10.07386 0.018422 0.002640 0.004862
3.11349 6.24111 2.43975 -0.012702 0.003604 -0.009867
3.33748 10.48972 0.60373 -0.009447 0.016080 -0.017096
12.31351 11.47265 12.64116 -0.012340 -0.030486 -0.063458
7.80065 1.04920 10.17946 -0.015210 0.013310 -0.009008
4.82492 3.82438 7.98214 -0.021046 0.013701 -0.004841
9.80267 5.74484 13.27470 0.012256 -0.010640 0.007869
6.52389 8.41892 11.40353 0.018634 0.019900 -0.001191
10.98580 2.77370 2.61353 -0.040408 0.045149 0.080857
12.00878 11.28815 5.04847 -0.005691 0.005018 -0.002382
1.50572 1.26780 4.57988 -0.005672 -0.008893 0.006086
10.41110 13.31873 10.30837 -0.080772 -0.024557 0.023077
2.25880 3.71700 11.02399 0.049157 -0.008530 0.072200
1.23476 1.00903 10.83971 -0.011047 0.052392 0.027637
4.73850 4.43109 5.11681 0.064994 0.062844 0.011270
8.21496 7.44021 4.87961 0.030010 0.026301 0.001496
2.04985 8.10185 9.15054 -0.081047 -0.041160 0.010797
5.96006 10.59586 9.38983 -0.049341 -0.020259 -0.005862
6.23234 1.44009 3.14678 0.030360 -0.015571 0.050612
10.58023 5.66335 9.00594 0.009170 -0.013925 0.032548
13.11782 4.90841 5.21509 -0.015499 0.008512 0.005119
8.82411 10.87959 6.93252 -0.012645 0.002700 0.015033
10.29337 9.68687 2.71509 -0.004623 0.006703 0.032049
1.35605 9.91233 11.91798 -0.005188 0.004794 -0.007261
1.04780 5.26854 0.46661 -0.002910 -0.020227 0.012010
5.25128 10.35947 2.41386 0.003834 -0.002885 -0.017955
5.40789 11.62014 4.54534 0.010907 0.001549 -0.002882
2.23168 9.21287 6.18770 0.003271 0.008174 0.007895
2.08749 7.94083 4.05817 -0.008135 -0.001535 -0.000979
6.52324 11.56838 6.70174 0.005565 -0.020419 -0.008583
7.54412 0.08787 7.70642 0.022089 -0.001610 0.008636
3.63314 1.72424 8.49593 -0.008743 0.031575 0.019991
2.60612 13.15089 7.49499 -0.029163 0.003130 0.001383
5.40260 6.19139 9.69303 0.003312 0.020428 0.001150
8.97704 3.30177 11.85430 0.004238 -0.016910 0.003852
10.34004 7.69499 0.77640 -0.004638 -0.007570 0.001207
12.08656 9.42966 0.84380 -0.000777 -0.012055 0.012182
10.19619 11.48462 11.04209 0.008562 0.003540 -0.005631
8.45311 9.74188 10.94117 0.006526 0.009095 -0.014695
1.24506 11.84717 0.10487 0.005266 -0.010810 -0.022145
1.80743 12.53634 2.42097 0.006566 -0.000533 -0.004408
11.14037 13.06643 3.24773 -0.012560 0.011408 0.023919
10.58040 12.27799 0.97907 -0.030506 -0.000502 -0.011594
1.47714 1.83109 7.60992 0.016920 0.006657 0.006091
10.98571 12.22727 7.70585 -0.010684 -0.009417 -0.005346
9.86519 1.11638 11.94059 -0.016810 -0.015519 -0.026793
9.22022 1.89237 0.70994 -0.022417 -0.004799 -0.002494
13.34523 2.68109 1.64236 -0.003560 0.005677 0.020654
0.47726 1.85639 12.88733 0.004672 -0.002767 0.005154
9.01537 4.06795 1.18420 -0.004962 0.004726 -0.017013
7.09698 5.24164 2.22993 -0.006098 0.004184 -0.018786
8.54124 4.13925 6.12538 0.002328 -0.002670 0.008969
10.44413 2.90612 5.07034 -0.003833 0.005926 0.003962
7.29373 9.09957 7.22277 0.008576 0.024710 0.011614
3.17222 6.15693 7.16520 -0.010110 -0.024111 -0.015180
1.13505 10.14382 9.28943 0.001813 -0.024890 -0.011651
13.50968 12.13506 9.93832 -0.018601 -0.009249 -0.010632
3.60490 0.32736 11.53797 -0.009488 0.017069 0.004765
4.77296 11.68264 11.02986 0.009288 0.007606 0.004431
13.29822 3.36741 11.21637 0.013217 -0.006263 -0.010723
11.57829 3.42790 9.42151 0.031008 -0.000986 0.007339
1.18108 5.00964 6.92419 -0.001523 0.017816 -0.035321
2.91720 4.40279 8.57824 -0.063003 -0.017973 -0.001162
11.88464 7.29016 3.72024 -0.004443 0.004372 -0.014285
9.78741 8.42344 8.21486 -0.004147 -0.007105 0.016940
7.84006 10.64522 2.44783 -0.006230 -0.002749 -0.001336
6.40703 12.53778 1.73160 0.000777 -0.007755 -0.006525
7.89417 1.43155 5.00402 0.000866 0.006871 0.000415
9.33773 13.00210 5.72737 -0.003302 0.008796 0.005369
4.02826 2.70226 3.03663 0.006911 0.000957 0.023804
2.85495 3.44482 0.96054 0.000640 0.007853 0.015062
5.90822 1.54310 12.05121 -0.002303 0.000282 -0.012647
7.09881 0.86874 0.62306 0.023311 -0.013248 -0.007654
11.34008 6.63444 10.34688 0.006414 -0.000918 0.001232
3.78222 2.87390 12.20024 -0.009378 -0.001360 -0.012054
-----------------------------------------------------------------------------------
total drift: -0.017745 -0.044605 0.065423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6058412147 eV
energy without entropy= -1428.6549135645 energy(sigma->0) = -1428.62219866
d Force = 0.1476633E-02[-0.237E-02, 0.533E-02] d Energy = 0.1483205E-02-0.657E-05
d Force =-0.6338102E+01[-0.636E+01,-0.632E+01] d Ewald =-0.6338097E+01-0.508E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001483 1 .order -0.001477 -0.005326 0.002373
(g-gl).g = 0.855E-02 g.g = 0.841E-02 gl.gl = 0.461E-01
g(Force) = 0.841E-02 g(Stress)= 0.000E+00 ortho =-0.127E-03
gamma = 0.18550
trial = 0.63536
opt step = 0.43954 (harmonic = 0.43954) maximal distance =0.00205910
next E = -1428.606200 (d E = -0.00184)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2731829E-03 (-0.4963093E-02)
number of electron 692.0000003 magnetization
augmentation part 29.5059261 magnetization
free energy = -0.142860611625E+04 energy without entropy= -0.142865518483E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1017583E-03 (-0.1411707E-03)
number of electron 692.0000003 magnetization
augmentation part 29.5052182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
0.9035
free energy = -0.142860621801E+04 energy without entropy= -0.142865532806E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1134405E-04 (-0.6014402E-05)
number of electron 692.0000003 magnetization
augmentation part 29.5051734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
1.0942 1.5738
free energy = -0.142860620666E+04 energy without entropy= -0.142865528321E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.4114110E-05 (-0.1823358E-05)
number of electron 692.0000003 magnetization
augmentation part 29.5051734 magnetization
free energy = -0.142860620255E+04 energy without entropy= -0.142865527870E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1603 2 -55.2463 3 -55.2649 4 -57.1827 5 -55.1046
6 -55.3103 7 -55.3266 8 -55.2092 9 -57.2457 10 -57.2667
11 -55.3585 12 -54.4402 13 -54.3202 14 -55.8729 15 -54.3760
16 -54.4911 17 -55.6903 18 -54.2690 19 -54.3656 20 -55.4150
21 -54.4193 22 -54.2589 23 -57.4308 24 -55.5428 25 -55.5383
26 -57.4743 27 -55.4435 28 -55.5495 29 -55.5131 30 -55.3645
31 -57.4067 32 -57.4589 33 -55.3369 34 -54.1370 35 -54.0873
36 -55.4478 37 -53.9002 38 -54.1604 39 -55.5938 40 -54.1597
41 -54.3237 42 -55.2720 43 -54.2827 44 -54.1380 45 -57.3166
46 -55.3459 47 -55.4279 48 -57.3123 49 -55.2963 50 -55.5010
51 -55.2687 52 -55.2163 53 -56.9603 54 -57.5160 55 -55.3913
56 -54.2230 57 -54.3076 58 -55.7226 59 -54.1971 60 -54.2898
61 -56.0044 62 -54.4077 63 -54.5831 64 -55.4329 65 -54.6893
66 -54.5347 67 -57.2314 68 -55.4058 69 -55.4052 70 -57.2948
71 -55.2476 72 -55.3505 73 -55.3938 74 -55.3270 75 -57.3349
76 -57.1850 77 -55.3289 78 -54.1882 79 -54.2375 80 -55.7686
81 -54.1542 82 -54.2044 83 -56.4631 84 -55.0447 85 -55.0403
86 -56.0578 87 -55.1967 88 -54.6398 89 -57.8798 90 -55.6100
91 -55.6168 92 -57.7267 93 -55.4255 94 -55.4532 95 -55.4342
96 -55.4128 97 -57.3591 98 -57.3036 99 -55.4640 100 -54.5582
101 -54.4458 102 -55.8772 103 -54.3297 104 -54.5357 105 -55.4768
106 -53.8033 107 -53.8631 108 -53.6692 109 -53.9937 110 -54.0570
111 -70.2859 112 -70.6174 113 -70.9186 114 -70.8773 115 -70.7026
116 -70.5784 117 -70.6099 118 -70.7075 119 -71.1980 120 -70.8070
121 -77.2682 122 -75.8510 123 -75.8230 124 -75.9444 125 -76.0014
126 -76.8739 127 -76.0989 128 -76.1937 129 -76.1458 130 -76.1596
131 -77.3208 132 -76.0944 133 -75.9456 134 -75.5495 135 -75.7683
136 -77.2003 137 -75.8565 138 -76.0263 139 -76.0223 140 -75.8865
141 -77.1373 142 -76.6978 143 -76.4475 144 -76.0718 145 -75.9906
146 -37.9605 147 -38.1136 148 -37.6240 149 -37.6366 150 -37.7577
151 -37.7677 152 -37.4959 153 -37.5172 154 -37.7566 155 -37.6607
156 -38.4144 157 -38.2265 158 -37.2916 159 -37.4251 160 -36.9715
161 -37.2940 162 -37.3502 163 -37.4343 164 -37.5943 165 -37.4542
166 -38.2995 167 -38.1334 168 -37.2668 169 -37.7329 170 -37.4251
171 -37.4512 172 -37.6402 173 -37.7396 174 -38.0471 175 -37.8840
176 -38.1822 177 -38.2713 178 -37.2847 179 -37.6872 180 -37.3830
181 -37.2156 182 -37.8797 183 -38.1148 184 -38.1965 185 -37.7495
186 -38.3392 187 -38.3730 188 -37.7120 189 -37.7563 190 -37.6106
191 -37.8231 192 -36.8973 193 -37.0522 194 -37.3514 195 -37.5876
196 -39.8686 197 -36.8362
E-fermi : -0.4043 XC(G=0): -7.3481 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9893 2.00000
2 -22.6681 2.00000
3 -22.6625 2.00000
4 -22.6283 2.00000
5 -22.6266 2.00000
6 -22.5768 2.00000
7 -22.5506 2.00000
8 -22.5353 2.00000
9 -22.4662 2.00000
10 -22.4472 2.00000
11 -22.4017 2.00000
12 -22.3945 2.00000
13 -22.3593 2.00000
14 -22.2879 2.00000
15 -22.2317 2.00000
16 -22.1024 2.00000
17 -22.0900 2.00000
18 -21.9809 2.00000
19 -21.9328 2.00000
20 -21.8929 2.00000
21 -21.8869 2.00000
22 -21.8603 2.00000
23 -21.8163 2.00000
24 -21.7478 2.00000
25 -21.5092 2.00000
26 -20.2749 2.00000
27 -19.9523 2.00000
28 -19.8825 2.00000
29 -19.8716 2.00000
30 -19.7793 2.00000
31 -19.7412 2.00000
32 -19.7209 2.00000
33 -19.6928 2.00000
34 -19.6517 2.00000
35 -19.3861 2.00000
36 -18.1633 2.00000
37 -18.1024 2.00000
38 -17.9781 2.00000
39 -17.9324 2.00000
40 -17.7458 2.00000
41 -17.2829 2.00000
42 -17.1373 2.00000
43 -17.1179 2.00000
44 -16.9782 2.00000
45 -16.9047 2.00000
46 -16.8468 2.00000
47 -16.7689 2.00000
48 -16.6933 2.00000
49 -16.5947 2.00000
50 -16.4055 2.00000
51 -16.0227 2.00000
52 -15.9576 2.00000
53 -15.8644 2.00000
54 -15.7581 2.00000
55 -15.6213 2.00000
56 -15.3657 2.00000
57 -15.2723 2.00000
58 -15.2498 2.00000
59 -15.0663 2.00000
60 -15.0029 2.00000
61 -14.9871 2.00000
62 -14.7862 2.00000
63 -14.7540 2.00000
64 -14.7260 2.00000
65 -14.4263 2.00000
66 -14.3341 2.00000
67 -14.2964 2.00000
68 -14.2215 2.00000
69 -14.1995 2.00000
70 -14.1794 2.00000
71 -14.0891 2.00000
72 -14.0376 2.00000
73 -13.9939 2.00000
74 -13.9728 2.00000
75 -13.9297 2.00000
76 -13.8710 2.00000
77 -13.7184 2.00000
78 -13.6485 2.00000
79 -13.4958 2.00000
80 -13.3900 2.00000
81 -13.0461 2.00000
82 -12.9248 2.00000
83 -12.8797 2.00000
84 -12.7777 2.00000
85 -12.6665 2.00000
86 -12.5568 2.00000
87 -12.5410 2.00000
88 -12.5091 2.00000
89 -12.4528 2.00000
90 -12.2922 2.00000
91 -12.1731 2.00000
92 -12.0004 2.00000
93 -11.9600 2.00000
94 -11.7387 2.00000
95 -11.6950 2.00000
96 -11.6249 2.00000
97 -11.4621 2.00000
98 -11.4518 2.00000
99 -11.3269 2.00000
100 -11.2083 2.00000
101 -11.1731 2.00000
102 -11.0767 2.00000
103 -11.0438 2.00000
104 -10.9945 2.00000
105 -10.9739 2.00000
106 -10.9027 2.00000
107 -10.8370 2.00000
108 -10.6944 2.00000
109 -10.6516 2.00000
110 -10.5754 2.00000
111 -10.5458 2.00000
112 -10.5321 2.00000
113 -10.4255 2.00000
114 -10.3813 2.00000
115 -10.3361 2.00000
116 -10.2720 2.00000
117 -10.2674 2.00000
118 -10.2047 2.00000
119 -10.1859 2.00000
120 -10.1037 2.00000
121 -10.0580 2.00000
122 -10.0080 2.00000
123 -9.9231 2.00000
124 -9.8041 2.00000
125 -9.7178 2.00000
126 -9.5742 2.00000
127 -9.4757 2.00000
128 -9.4255 2.00000
129 -9.3357 2.00000
130 -9.2245 2.00000
131 -9.1796 2.00000
132 -9.1217 2.00000
133 -9.1005 2.00000
134 -9.0462 2.00000
135 -8.9526 2.00000
136 -8.8633 2.00000
137 -8.8201 2.00000
138 -8.8040 2.00000
139 -8.7927 2.00000
140 -8.7101 2.00000
141 -8.6973 2.00000
142 -8.4710 2.00000
143 -8.4091 2.00000
144 -8.3483 2.00000
145 -8.2885 2.00000
146 -8.1411 2.00000
147 -8.1061 2.00000
148 -8.0768 2.00000
149 -8.0075 2.00000
150 -7.9022 2.00000
151 -7.8598 2.00000
152 -7.8433 2.00000
153 -7.7940 2.00000
154 -7.7846 2.00000
155 -7.7120 2.00000
156 -7.6680 2.00000
157 -7.6252 2.00000
158 -7.5730 2.00000
159 -7.5274 2.00000
160 -7.4225 2.00000
161 -7.3899 2.00000
162 -7.3427 2.00000
163 -7.2951 2.00000
164 -7.2148 2.00000
165 -7.1972 2.00000
166 -7.1601 2.00000
167 -7.1407 2.00000
168 -7.1252 2.00000
169 -7.1162 2.00000
170 -7.1006 2.00000
171 -7.0560 2.00000
172 -7.0335 2.00000
173 -7.0262 2.00000
174 -7.0049 2.00000
175 -6.9632 2.00000
176 -6.9363 2.00000
177 -6.9136 2.00000
178 -6.8886 2.00000
179 -6.8548 2.00000
180 -6.8220 2.00000
181 -6.8115 2.00000
182 -6.7952 2.00000
183 -6.7494 2.00000
184 -6.7399 2.00000
185 -6.6900 2.00000
186 -6.6861 2.00000
187 -6.6633 2.00000
188 -6.6373 2.00000
189 -6.5897 2.00000
190 -6.5734 2.00000
191 -6.5227 2.00000
192 -6.4793 2.00000
193 -6.4610 2.00000
194 -6.4420 2.00000
195 -6.3990 2.00000
196 -6.3833 2.00000
197 -6.3770 2.00000
198 -6.3555 2.00000
199 -6.3347 2.00000
200 -6.2925 2.00000
201 -6.2712 2.00000
202 -6.2302 2.00000
203 -6.1989 2.00000
204 -6.1829 2.00000
205 -6.1458 2.00000
206 -6.1282 2.00000
207 -6.1046 2.00000
208 -6.0975 2.00000
209 -6.0520 2.00000
210 -6.0266 2.00000
211 -6.0049 2.00000
212 -5.9929 2.00000
213 -5.9524 2.00000
214 -5.9451 2.00000
215 -5.9204 2.00000
216 -5.9069 2.00000
217 -5.8913 2.00000
218 -5.8679 2.00000
219 -5.8520 2.00000
220 -5.8262 2.00000
221 -5.7990 2.00000
222 -5.7685 2.00000
223 -5.7580 2.00000
224 -5.7151 2.00000
225 -5.6956 2.00000
226 -5.6816 2.00000
227 -5.6391 2.00000
228 -5.6205 2.00000
229 -5.5761 2.00000
230 -5.5520 2.00000
231 -5.5338 2.00000
232 -5.5220 2.00000
233 -5.5178 2.00000
234 -5.4630 2.00000
235 -5.4517 2.00000
236 -5.4001 2.00000
237 -5.3785 2.00000
238 -5.3583 2.00000
239 -5.3264 2.00000
240 -5.3097 2.00000
241 -5.2833 2.00000
242 -5.2559 2.00000
243 -5.2406 2.00000
244 -5.2126 2.00000
245 -5.1905 2.00000
246 -5.1814 2.00000
247 -5.1194 2.00000
248 -5.1039 2.00000
249 -5.0987 2.00000
250 -5.0784 2.00000
251 -5.0579 2.00000
252 -5.0148 2.00000
253 -4.9828 2.00000
254 -4.9678 2.00000
255 -4.9396 2.00000
256 -4.9222 2.00000
257 -4.8545 2.00000
258 -4.8429 2.00000
259 -4.8185 2.00000
260 -4.7860 2.00000
261 -4.7701 2.00000
262 -4.7415 2.00000
263 -4.6958 2.00000
264 -4.6430 2.00000
265 -4.6301 2.00000
266 -4.5635 2.00000
267 -4.4940 2.00000
268 -4.4027 2.00000
269 -4.3433 2.00000
270 -4.3194 2.00000
271 -4.2950 2.00000
272 -4.1508 2.00000
273 -4.1450 2.00000
274 -4.1134 2.00000
275 -4.0829 2.00000
276 -3.9968 2.00000
277 -3.9930 2.00000
278 -3.8747 2.00000
279 -3.8185 2.00000
280 -3.7123 2.00000
281 -3.6063 2.00000
282 -3.5646 2.00000
283 -3.4521 2.00000
284 -3.4453 2.00000
285 -3.4282 2.00000
286 -3.4067 2.00000
287 -3.2699 2.00000
288 -3.1362 2.00000
289 -3.0635 2.00000
290 -2.9880 2.00000
291 -2.9325 2.00000
292 -2.9027 2.00000
293 -2.8716 2.00000
294 -2.8687 2.00000
295 -2.8487 2.00000
296 -2.8105 2.00000
297 -2.7860 2.00000
298 -2.7565 2.00000
299 -2.7447 2.00000
300 -2.6838 2.00000
301 -2.6360 2.00000
302 -2.6296 2.00000
303 -2.6039 2.00000
304 -2.5632 2.00000
305 -2.5182 2.00000
306 -2.4923 2.00000
307 -2.4758 2.00000
308 -2.3915 2.00000
309 -2.3778 2.00000
310 -2.3736 2.00000
311 -2.3589 2.00000
312 -2.3246 2.00000
313 -2.3000 2.00000
314 -2.2921 2.00000
315 -2.2400 2.00000
316 -2.2248 2.00000
317 -2.1892 2.00000
318 -2.0791 2.00000
319 -1.9920 2.00000
320 -1.9378 2.00000
321 -1.9021 2.00000
322 -1.8612 2.00000
323 -1.8503 2.00000
324 -1.8179 2.00000
325 -1.8073 2.00000
326 -1.7945 2.00000
327 -1.7761 2.00000
328 -1.7458 2.00000
329 -1.6915 2.00000
330 -1.6497 2.00000
331 -1.6436 2.00000
332 -1.5678 2.00000
333 -1.5561 2.00000
334 -1.5088 2.00000
335 -1.5000 2.00000
336 -1.4752 2.00000
337 -1.4588 2.00000
338 -1.4157 2.00000
339 -1.3933 2.00000
340 -1.3219 2.00000
341 -1.2122 2.00000
342 -0.9002 2.00254
343 -0.7277 2.04458
344 -0.6566 2.07052
345 -0.5632 1.97714
346 -0.5403 1.90521
347 0.4923 -0.00000
348 0.5933 -0.00000
349 0.7908 -0.00000
350 0.8469 -0.00000
351 1.0208 -0.00000
352 1.1489 -0.00000
353 1.6006 -0.00000
354 1.6173 -0.00000
355 1.7670 -0.00000
356 1.7912 -0.00000
357 1.8461 -0.00000
358 1.9125 -0.00000
359 1.9264 -0.00000
360 2.1168 -0.00000
361 2.1750 -0.00000
362 2.6791 -0.00000
363 2.9126 -0.00000
364 3.0106 -0.00000
365 3.0226 -0.00000
366 3.0759 -0.00000
367 3.1649 -0.00000
368 3.1911 -0.00000
369 3.2229 -0.00000
370 3.3017 -0.00000
371 3.3154 -0.00000
372 3.3545 -0.00000
373 3.3798 -0.00000
374 3.4753 -0.00000
375 3.5439 -0.00000
376 3.5465 -0.00000
377 3.5863 -0.00000
378 3.6115 -0.00000
379 3.6860 -0.00000
380 3.7734 -0.00000
381 3.8108 -0.00000
382 3.9880 -0.00000
383 4.0686 -0.00000
384 4.1690 -0.00000
385 4.3946 -0.00000
386 4.5589 -0.00000
387 4.5933 -0.00000
388 4.6238 -0.00000
389 4.6466 -0.00000
390 4.6645 -0.00000
391 4.7205 -0.00000
392 4.7580 -0.00000
393 4.7978 -0.00000
394 4.8189 -0.00000
395 4.8682 -0.00000
396 4.9344 0.00000
397 4.9523 0.00000
398 4.9783 0.00000
399 5.0023 0.00000
400 5.0249 0.00000
401 5.0391 0.00000
402 5.0867 0.00000
403 5.0993 0.00000
404 5.1314 0.00000
405 5.2152 0.00000
406 5.2396 0.00000
407 5.3654 0.00000
408 5.4144 0.00000
409 5.4603 0.00000
410 5.5274 0.00000
411 5.6011 0.00000
412 5.6611 0.00000
413 5.7010 0.00000
414 5.7962 0.00000
415 5.8722 0.00000
416 5.9396 0.00000
417 5.9813 0.00000
418 6.0788 0.00000
419 6.1453 0.00000
420 6.1674 0.00000
421 6.2089 0.00000
422 6.2708 0.00000
423 6.3210 0.00000
424 6.3561 0.00000
425 6.3610 0.00000
426 6.4252 0.00000
427 6.5073 0.00000
428 6.5589 0.00000
429 6.5901 0.00000
430 6.6665 0.00000
431 6.6954 0.00000
432 6.7137 0.00000
433 6.7267 0.00000
434 6.7724 0.00000
435 6.7863 0.00000
436 6.8466 0.00000
437 6.8772 0.00000
438 6.9085 0.00000
439 6.9303 0.00000
440 6.9894 0.00000
441 6.9993 0.00000
442 7.0291 0.00000
443 7.0731 0.00000
444 7.1240 0.00000
445 7.1363 0.00000
446 7.1700 0.00000
447 7.1906 0.00000
448 7.2213 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.292 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.585 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.116 -4.352 -0.453 -0.032 -0.319 -0.105 -0.003 -0.071
-4.352 2.229 0.286 0.053 0.243 0.067 0.003 0.046
-0.453 0.286 1.883 -0.201 0.248 0.203 -0.039 0.035
-0.032 0.053 -0.201 1.396 0.206 -0.039 0.118 0.027
-0.319 0.243 0.248 0.206 1.529 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3749.82266 99.38430 -2962.56111 -205.03620 2268.34094 1114.75722
Hartree 6026.30252 9678.80003 6541.05630 -325.37849 1160.03645 205.94157
E(xc) -2772.15686 -2774.29036 -2772.04481 0.97893 5.80274 4.87330
Local -10903.27058-18502.65563-12268.36785 557.13886 -3357.00367 -1241.68128
n-local -1259.78619 -1258.58174 -1257.72534 -8.17091 0.00054 -5.12300
augment 137.04270 139.43388 140.87289 -0.37263 2.27424 0.25956
Kinetic 11603.62161 11705.36193 11663.92204 -16.75933 -81.22721 -75.11676
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.2550778 -16.7332162 -19.0335018 2.4002272 -1.7759789 3.9106059
in kB -14.5144088 -10.9131382 -12.4133481 1.5653901 -1.1582653 2.5504351
external PRESSURE = -12.6136317 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.486E+02 -.135E+02 -.769E+02 0.522E+02 0.146E+02 0.792E+02 -.355E+01 -.113E+01 -.225E+01 -.292E-03 0.115E-02 -.608E-03
-.553E+02 0.704E+02 -.958E+02 0.558E+02 -.711E+02 0.964E+02 -.525E+00 0.656E+00 -.576E+00 -.175E-03 0.451E-03 0.168E-03
-.517E+02 -.258E+02 -.182E+02 0.523E+02 0.268E+02 0.180E+02 -.607E+00 -.105E+01 0.219E+00 -.137E-03 0.135E-02 0.141E-03
-.300E+02 -.354E+01 -.345E+01 0.336E+02 0.439E+01 0.609E+01 -.356E+01 -.850E+00 -.263E+01 -.476E-03 0.347E-03 0.397E-03
-.541E+02 -.760E+02 -.477E+01 0.543E+02 0.793E+02 0.311E+01 -.160E+00 -.336E+01 0.166E+01 -.246E-03 0.108E-02 -.138E-03
-.591E+02 -.864E+01 0.204E+01 0.586E+02 0.912E+01 -.316E+01 0.530E+00 -.498E+00 0.114E+01 -.164E-03 0.123E-02 -.346E-03
-.394E+02 0.109E+03 -.437E+02 0.390E+02 -.110E+03 0.435E+02 0.453E+00 0.108E+01 0.269E+00 -.674E-04 0.370E-03 0.241E-03
-.354E+02 0.149E+03 -.125E+03 0.352E+02 -.151E+03 0.126E+03 0.257E+00 0.292E+01 -.117E+01 -.204E-03 0.383E-03 0.111E-03
-.910E+01 0.697E+02 0.271E+02 0.656E+01 -.705E+02 -.305E+02 0.253E+01 0.785E+00 0.346E+01 -.747E-04 0.305E-03 0.460E-03
-.436E+02 0.227E+02 0.226E+02 0.407E+02 -.247E+02 -.255E+02 0.289E+01 0.193E+01 0.286E+01 -.231E-03 0.141E-02 -.424E-03
-.337E+02 0.231E+02 0.838E+01 0.350E+02 -.205E+02 -.282E+01 -.133E+01 -.251E+01 -.555E+01 -.361E-03 0.388E-03 0.210E-03
-.977E+02 -.437E+02 0.117E+03 0.992E+02 0.444E+02 -.118E+03 -.152E+01 -.690E+00 0.128E+01 -.106E-02 -.819E-03 -.153E-03
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.918E+02 -.931E+02 -.195E+01 -.145E+01 0.594E+00 -.897E-03 -.861E-03 0.194E-03
0.364E+02 -.326E+01 0.101E+03 -.365E+02 0.200E-01 -.108E+03 0.119E+00 0.323E+01 0.674E+01 -.610E-03 -.986E-03 -.882E-03
0.148E+03 0.609E+02 -.542E+01 -.149E+03 -.615E+02 0.646E+01 0.135E+01 0.616E+00 -.106E+01 0.117E-03 0.309E-03 -.336E-03
0.129E+03 0.997E+02 0.418E+01 -.130E+03 -.101E+03 -.416E+01 0.146E+01 0.903E+00 -.566E-02 0.240E-04 0.403E-03 -.308E-03
-.134E+02 -.722E+02 0.706E+02 0.171E+02 0.788E+02 -.689E+02 -.362E+01 -.655E+01 -.171E+01 0.418E-03 0.275E-03 0.117E-02
-.104E+03 0.105E+02 0.628E+02 0.106E+03 -.121E+02 -.631E+02 -.194E+01 0.161E+01 0.269E+00 -.883E-03 -.466E-03 0.145E-02
-.140E+03 -.165E+02 0.236E+02 0.142E+03 0.161E+02 -.239E+02 -.226E+01 0.418E+00 0.340E+00 -.403E-03 -.659E-03 0.140E-02
-.253E+02 -.261E+01 0.363E+02 0.228E+02 -.275E+01 -.395E+02 0.255E+01 0.536E+01 0.316E+01 -.474E-03 -.935E-03 0.913E-03
0.631E+02 -.844E+02 0.125E+02 -.646E+02 0.852E+02 -.118E+02 0.144E+01 -.836E+00 -.724E+00 0.458E-03 -.945E-03 0.851E-03
0.928E+02 -.605E+02 0.640E+02 -.947E+02 0.605E+02 -.641E+02 0.200E+01 -.591E-01 0.567E-01 -.456E-03 -.680E-03 0.895E-03
-.345E+02 -.161E+02 -.260E+02 0.354E+02 0.196E+02 0.283E+02 -.916E+00 -.354E+01 -.232E+01 -.522E-03 -.136E-03 -.310E-03
-.433E+02 0.292E+02 -.467E+02 0.443E+02 -.291E+02 0.476E+02 -.956E+00 -.335E-01 -.910E+00 0.287E-03 -.410E-03 -.335E-03
0.353E+02 -.469E+02 -.110E+02 -.358E+02 0.480E+02 0.114E+02 0.478E+00 -.110E+01 -.336E+00 0.375E-03 -.347E-03 -.206E-03
-.288E+02 -.314E+02 -.227E+02 0.303E+02 0.343E+02 0.257E+02 -.157E+01 -.295E+01 -.296E+01 0.136E-02 -.438E-03 0.161E-02
0.107E+03 -.648E+02 -.294E+01 -.109E+03 0.666E+02 0.167E+01 0.232E+01 -.180E+01 0.126E+01 0.474E-03 0.746E-03 0.766E-04
0.987E+02 -.193E+02 -.287E+02 -.996E+02 0.193E+02 0.279E+02 0.892E+00 0.101E-01 0.758E+00 0.552E-03 0.564E-03 -.438E-04
0.286E+02 0.530E+02 -.658E+02 -.282E+02 -.543E+02 0.657E+02 -.393E+00 0.126E+01 0.125E+00 0.307E-03 0.807E-03 -.415E-03
-.478E+02 0.839E+02 -.772E+02 0.503E+02 -.860E+02 0.789E+02 -.247E+01 0.215E+01 -.166E+01 0.418E-03 -.405E-04 -.411E-03
0.830E+02 0.264E+02 -.408E+02 -.850E+02 -.294E+02 0.384E+02 0.206E+01 0.297E+01 0.248E+01 -.315E-03 0.931E-03 -.122E-02
0.644E+02 0.174E+02 -.499E+02 -.656E+02 -.211E+02 0.482E+02 0.125E+01 0.374E+01 0.173E+01 0.986E-03 -.788E-04 0.118E-03
0.790E+02 -.551E+02 -.585E+02 -.748E+02 0.606E+02 0.593E+02 -.420E+01 -.547E+01 -.859E+00 0.424E-03 -.770E-04 -.252E-03
0.263E+02 0.602E+02 -.141E+03 -.258E+02 -.616E+02 0.144E+03 -.417E+00 0.133E+01 -.251E+01 -.159E-03 0.964E-03 -.176E-02
-.404E+02 0.551E+02 -.125E+03 0.414E+02 -.556E+02 0.127E+03 -.107E+01 0.472E+00 -.148E+01 0.390E-03 0.113E-02 -.124E-02
0.707E+02 0.118E+02 -.237E+01 -.761E+02 -.165E+02 0.215E+01 0.540E+01 0.469E+01 0.229E+00 0.358E-03 0.377E-04 0.124E-03
0.117E+03 -.865E+02 0.776E+02 -.117E+03 0.891E+02 -.798E+02 0.625E+00 -.259E+01 0.214E+01 0.160E-02 -.102E-02 0.183E-02
0.135E+03 -.807E+02 0.657E+02 -.136E+03 0.817E+02 -.678E+02 0.107E+01 -.971E+00 0.205E+01 0.430E-03 -.718E-03 0.491E-03
-.430E+02 -.845E+01 -.546E+02 0.447E+02 0.107E+02 0.610E+02 -.170E+01 -.223E+01 -.639E+01 0.666E-03 -.176E-03 -.138E-04
-.163E+03 0.337E+01 0.312E+01 0.165E+03 -.401E+01 -.427E+01 -.202E+01 0.636E+00 0.113E+01 -.160E-02 -.503E-03 -.360E-03
-.189E+03 -.177E+02 -.243E+02 0.192E+03 0.173E+02 0.244E+02 -.219E+01 0.380E+00 -.115E+00 -.155E-02 -.530E-03 -.357E-03
-.768E+02 -.293E+02 0.199E+02 0.761E+02 0.283E+02 -.264E+02 0.701E+00 0.988E+00 0.651E+01 0.416E-03 -.392E-03 -.914E-03
0.805E+02 -.502E+02 -.403E+02 -.819E+02 0.507E+02 0.410E+02 0.141E+01 -.493E+00 -.658E+00 0.270E-02 -.283E-03 -.979E-03
0.129E+03 -.983E+01 -.153E+02 -.131E+03 0.101E+02 0.150E+02 0.213E+01 -.249E+00 0.308E+00 0.174E-02 -.420E-03 -.197E-02
-.293E+02 -.756E+01 -.352E+02 0.290E+02 0.954E+01 0.391E+02 0.251E+00 -.200E+01 -.389E+01 0.224E-02 0.193E-02 0.134E-04
0.485E+02 0.301E+02 0.815E+01 -.493E+02 -.304E+02 -.715E+01 0.835E+00 0.287E+00 -.987E+00 0.108E-02 -.196E-03 -.332E-03
-.522E+02 -.607E+02 0.579E+02 0.529E+02 0.617E+02 -.574E+02 -.631E+00 -.986E+00 -.465E+00 0.327E-03 -.892E-03 -.751E-03
-.408E+02 -.479E+02 0.122E+02 0.401E+02 0.487E+02 -.817E+01 0.757E+00 -.688E+00 -.409E+01 -.353E-03 -.106E-02 -.222E-03
-.103E+03 -.784E+02 0.986E+02 0.105E+03 0.803E+02 -.988E+02 -.243E+01 -.185E+01 0.108E+00 0.210E-03 -.740E-03 0.371E-03
-.196E+02 -.173E+02 0.917E+02 0.204E+02 0.172E+02 -.924E+02 -.769E+00 0.732E-01 0.615E+00 0.120E-03 -.108E-02 -.251E-04
0.114E+03 0.451E+02 0.794E+02 -.115E+03 -.458E+02 -.797E+02 0.916E+00 0.693E+00 0.323E+00 0.118E-02 -.194E-03 0.493E-03
0.138E+03 0.835E+02 0.268E+02 -.141E+03 -.857E+02 -.265E+02 0.259E+01 0.227E+01 -.253E+00 0.115E-02 -.186E-04 0.149E-03
0.739E+02 0.292E+02 0.628E+02 -.726E+02 -.303E+02 -.664E+02 -.122E+01 0.115E+01 0.360E+01 0.293E-02 0.926E-03 0.556E-03
-.182E+02 -.442E+02 0.118E+02 0.172E+02 0.476E+02 -.163E+02 0.102E+01 -.340E+01 0.451E+01 -.213E-02 -.149E-02 0.667E-03
0.380E+02 -.162E+02 -.690E+02 -.397E+02 0.179E+02 0.748E+02 0.172E+01 -.173E+01 -.572E+01 0.349E-03 -.864E-03 -.184E-03
0.161E+03 0.210E+02 0.538E+01 -.163E+03 -.218E+02 -.690E+01 0.244E+01 0.724E+00 0.151E+01 0.156E-02 -.417E-03 -.486E-03
0.157E+03 0.154E+02 -.277E+02 -.159E+03 -.160E+02 0.275E+02 0.153E+01 0.610E+00 0.248E+00 0.967E-03 -.806E-03 -.144E-02
-.161E+02 -.383E+02 -.257E+02 0.179E+02 0.364E+02 0.184E+02 -.176E+01 0.180E+01 0.727E+01 0.130E-02 -.111E-02 -.253E-02
-.151E+03 -.869E+02 -.125E+03 0.153E+03 0.877E+02 0.126E+03 -.172E+01 -.709E+00 -.862E+00 0.458E-03 -.136E-02 -.140E-02
-.144E+03 -.397E+02 -.993E+02 0.147E+03 0.395E+02 0.996E+02 -.228E+01 0.272E+00 -.333E+00 -.712E-03 -.124E-02 -.611E-04
0.248E+01 -.252E+02 -.154E+02 -.848E+01 0.287E+02 0.178E+02 0.602E+01 -.344E+01 -.244E+01 -.506E-03 0.108E-02 0.277E-03
0.368E+02 -.373E+02 0.104E+03 -.373E+02 0.378E+02 -.107E+03 0.453E+00 -.545E+00 0.262E+01 0.599E-03 0.800E-03 -.492E-03
0.969E+02 -.618E+02 0.128E+03 -.977E+02 0.627E+02 -.129E+03 0.884E+00 -.928E+00 0.111E+01 0.273E-04 0.154E-02 -.295E-03
0.315E+02 0.406E+02 0.471E+02 -.278E+02 -.445E+02 -.501E+02 -.366E+01 0.387E+01 0.304E+01 -.332E-03 0.143E-02 0.102E-02
-.167E+02 0.501E+02 -.115E+03 0.167E+02 -.498E+02 0.116E+03 0.294E-01 -.209E+00 -.931E+00 0.158E-03 0.851E-03 0.545E-03
-.755E+02 0.539E+02 -.953E+02 0.765E+02 -.547E+02 0.965E+02 -.978E+00 0.792E+00 -.115E+01 0.371E-03 0.747E-03 0.577E-03
0.554E+02 -.131E+01 0.406E+02 -.571E+02 0.396E+01 -.378E+02 0.165E+01 -.273E+01 -.281E+01 0.838E-03 0.353E-02 0.121E-02
0.830E+02 0.512E+02 0.433E+02 -.841E+02 -.517E+02 -.429E+02 0.110E+01 0.540E+00 -.408E+00 -.345E-04 0.210E-03 -.702E-03
-.306E+02 -.232E+02 0.201E+02 0.308E+02 0.241E+02 -.195E+02 -.172E+00 -.974E+00 -.672E+00 -.598E-03 0.222E-03 -.145E-03
0.397E+02 -.106E+02 0.202E+02 -.421E+02 0.124E+02 -.171E+02 0.245E+01 -.175E+01 -.306E+01 -.916E-03 0.794E-03 0.781E-03
-.117E+03 -.447E+02 -.479E+01 0.120E+03 0.469E+02 0.473E+01 -.265E+01 -.212E+01 0.486E-01 -.641E-03 0.742E-03 0.646E-03
-.802E+02 0.190E+02 -.188E+02 0.812E+02 -.188E+02 0.184E+02 -.107E+01 -.252E+00 0.356E+00 -.413E-04 0.107E-02 0.587E-03
0.581E+02 0.927E+02 0.841E-01 -.586E+02 -.935E+02 -.821E+00 0.577E+00 0.772E+00 0.736E+00 0.368E-03 0.927E-03 0.361E-05
0.139E+03 0.973E+02 0.388E+02 -.141E+03 -.991E+02 -.390E+02 0.240E+01 0.178E+01 0.201E+00 0.787E-04 0.638E-03 -.437E-03
-.757E+01 0.758E+02 0.294E+01 0.101E+02 -.780E+02 -.564E+01 -.248E+01 0.224E+01 0.267E+01 0.155E-02 0.154E-02 0.489E-05
-.526E+02 0.445E+02 -.433E+02 0.538E+02 -.473E+02 0.403E+02 -.117E+01 0.290E+01 0.294E+01 -.102E-02 0.763E-03 0.877E-03
-.183E+02 0.116E+01 -.744E+02 0.153E+02 0.416E+01 0.765E+02 0.301E+01 -.532E+01 -.210E+01 -.341E-03 0.610E-03 0.115E-03
0.769E+02 0.656E+02 0.531E+02 -.786E+02 -.672E+02 -.546E+02 0.177E+01 0.163E+01 0.147E+01 0.115E-02 0.308E-03 0.583E-03
0.716E+02 0.626E+02 0.147E+02 -.737E+02 -.634E+02 -.150E+02 0.207E+01 0.814E+00 0.325E+00 0.120E-03 -.585E-03 0.295E-03
-.756E+02 0.327E+02 -.646E+02 0.789E+02 -.393E+02 0.632E+02 -.329E+01 0.657E+01 0.131E+01 0.620E-03 -.186E-02 0.177E-03
-.143E+03 -.665E+02 -.144E+03 0.145E+03 0.676E+02 0.145E+03 -.171E+01 -.118E+01 -.874E+00 -.352E-03 -.145E-02 -.462E-03
-.154E+03 -.245E+02 -.147E+03 0.157E+03 0.246E+02 0.148E+03 -.256E+01 -.109E+00 -.148E+01 -.149E-04 -.372E-03 -.297E-03
-.473E+02 -.548E+02 0.336E+02 0.443E+02 0.546E+02 -.375E+02 0.297E+01 0.107E+00 0.390E+01 0.301E-03 0.240E-03 0.461E-03
0.529E+00 -.707E+02 -.457E+02 0.178E+00 0.719E+02 0.477E+02 -.690E+00 -.122E+01 -.198E+01 -.911E-03 -.322E-03 -.728E-04
0.118E+03 0.195E+01 0.135E+02 -.120E+03 -.305E+01 -.128E+02 0.199E+01 0.112E+01 -.765E+00 -.302E-03 0.300E-04 0.414E-03
-.220E+02 0.767E+01 0.832E+02 0.257E+02 -.112E+02 -.795E+02 -.369E+01 0.348E+01 -.362E+01 0.510E-03 0.418E-03 -.265E-03
-.844E+02 -.708E+02 0.156E+03 0.860E+02 0.714E+02 -.158E+03 -.160E+01 -.611E+00 0.142E+01 -.644E-03 0.148E-03 0.101E-04
-.136E+03 -.558E+02 0.692E+02 0.139E+03 0.557E+02 -.693E+02 -.314E+01 0.186E+00 0.116E+00 -.111E-02 0.198E-03 -.619E-03
0.404E+02 -.233E+02 0.555E+02 -.410E+02 0.277E+02 -.579E+02 0.558E+00 -.439E+01 0.250E+01 0.861E-04 -.935E-04 0.111E-02
0.102E+02 -.264E+02 -.194E+02 -.109E+02 0.279E+02 0.194E+02 0.695E+00 -.150E+01 0.425E-01 0.440E-04 0.488E-03 0.379E-03
-.760E+02 0.743E+01 0.111E+03 0.760E+02 -.655E+01 -.112E+03 -.740E-01 -.882E+00 0.140E+01 0.533E-03 0.148E-03 0.126E-03
-.154E+02 -.261E+02 0.965E+02 0.131E+02 0.301E+02 -.981E+02 0.233E+01 -.399E+01 0.157E+01 -.412E-03 0.117E-02 0.703E-03
-.132E+03 0.537E+02 0.166E+03 0.133E+03 -.543E+02 -.169E+03 -.904E+00 0.590E+00 0.296E+01 0.483E-03 0.198E-03 0.201E-05
-.104E+03 0.535E+02 0.795E+02 0.105E+03 -.542E+02 -.802E+02 -.524E+00 0.730E+00 0.710E+00 0.320E-03 -.153E-03 -.101E-03
-.439E+02 -.337E+01 -.803E+02 0.441E+02 0.305E+01 0.812E+02 -.212E+00 0.311E+00 -.847E+00 0.701E-04 -.284E-03 0.389E-03
0.246E+02 -.377E+02 -.135E+03 -.262E+02 0.386E+02 0.138E+03 0.161E+01 -.870E+00 -.268E+01 0.106E-03 -.189E-03 0.629E-03
-.175E+02 0.209E+02 -.451E+02 0.198E+02 -.245E+02 0.462E+02 -.225E+01 0.361E+01 -.110E+01 -.362E-03 -.217E-03 0.165E-02
-.278E+02 0.704E+02 0.358E+02 0.303E+02 -.734E+02 -.334E+02 -.253E+01 0.303E+01 -.236E+01 0.700E-03 -.824E-03 0.412E-03
0.401E+02 -.328E+02 0.619E+02 -.433E+02 0.377E+02 -.642E+02 0.316E+01 -.489E+01 0.234E+01 0.448E-03 -.915E-03 0.915E-04
0.658E+02 0.829E+02 0.156E+03 -.664E+02 -.845E+02 -.157E+03 0.612E+00 0.163E+01 0.112E+01 -.205E-03 -.177E-02 -.137E-02
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.488E+02 -.162E+03 0.992E+00 0.839E+00 0.173E+01 0.215E-03 -.311E-02 -.153E-02
0.185E+02 0.138E+02 0.303E+02 -.142E+02 -.193E+02 -.290E+02 -.432E+01 0.549E+01 -.133E+01 0.159E-02 -.291E-02 0.673E-03
-.885E+01 -.110E+03 -.656E+02 0.915E+01 0.112E+03 0.669E+02 -.305E+00 -.189E+01 -.125E+01 0.132E-02 -.101E-02 0.233E-02
-.451E+02 -.957E+02 -.714E+02 0.460E+02 0.964E+02 0.728E+02 -.912E+00 -.691E+00 -.135E+01 0.929E-03 -.114E-03 0.187E-02
0.632E+02 -.396E+01 0.318E+02 -.673E+02 0.589E+01 -.383E+02 0.405E+01 -.194E+01 0.648E+01 -.158E-02 0.139E-03 -.205E-02
0.112E+03 -.474E+02 -.872E+02 -.114E+03 0.484E+02 0.891E+02 0.187E+01 -.983E+00 -.188E+01 -.316E-02 0.155E-02 -.131E-03
0.109E+03 -.732E+02 -.424E+02 -.110E+03 0.739E+02 0.420E+02 0.987E+00 -.696E+00 0.322E+00 -.242E-02 0.104E-02 0.176E-03
0.453E+02 -.436E+02 0.307E+02 -.466E+02 0.444E+02 -.324E+02 0.127E+01 -.836E+00 0.174E+01 -.669E-03 -.417E-03 -.130E-02
-.277E+02 0.443E+02 0.588E+02 0.274E+02 -.440E+02 -.599E+02 0.312E+00 -.220E+00 0.110E+01 0.631E-03 -.126E-02 -.251E-02
-.617E+02 0.708E+02 0.539E+02 0.628E+02 -.712E+02 -.551E+02 -.107E+01 0.444E+00 0.123E+01 0.128E-02 -.154E-02 -.403E-02
0.109E+03 0.513E+01 0.640E+02 -.114E+03 -.496E+01 -.656E+02 0.488E+01 -.169E+00 0.154E+01 0.455E-04 0.687E-03 0.322E-03
-.130E+03 0.353E+02 -.867E+01 0.139E+03 -.364E+02 0.759E+01 -.834E+01 0.116E+01 0.106E+01 -.508E-03 0.762E-03 0.877E-03
-.404E+02 0.389E+02 0.496E+02 0.422E+02 -.406E+02 -.527E+02 -.175E+01 0.165E+01 0.307E+01 0.797E-03 -.136E-02 0.143E-02
0.825E+02 -.730E+02 -.120E+03 -.836E+02 0.755E+02 0.125E+03 0.110E+01 -.257E+01 -.474E+01 0.751E-03 0.755E-03 -.634E-03
-.974E+02 -.135E+02 0.725E+02 0.101E+03 0.124E+02 -.749E+02 -.356E+01 0.109E+01 0.236E+01 0.841E-03 -.146E-03 -.160E-02
0.699E+02 0.181E+01 -.739E+02 -.683E+02 -.327E+01 0.758E+02 -.161E+01 0.145E+01 -.197E+01 0.186E-02 0.320E-03 0.197E-02
0.314E+02 0.632E+02 0.117E+03 -.331E+02 -.650E+02 -.120E+03 0.170E+01 0.180E+01 0.358E+01 -.138E-02 0.139E-02 0.151E-02
-.772E+00 0.208E+02 -.136E+03 0.116E+01 -.213E+02 0.141E+03 -.403E+00 0.437E+00 -.546E+01 0.203E-02 0.203E-02 0.180E-03
0.934E+01 0.883E+02 0.819E+02 -.122E+02 -.951E+02 -.841E+02 0.288E+01 0.678E+01 0.223E+01 0.488E-03 0.674E-03 0.103E-02
0.655E+02 -.286E+02 0.682E+02 -.666E+02 0.293E+02 -.700E+02 0.110E+01 -.642E+00 0.179E+01 0.645E-03 -.931E-03 0.538E-03
0.134E+03 0.968E+01 0.194E+02 -.159E+03 -.249E+02 0.108E+02 0.245E+02 0.152E+02 -.302E+02 -.305E-03 -.421E-03 0.969E-03
0.663E+02 0.173E+03 -.168E+03 -.861E+02 -.223E+03 0.181E+03 0.199E+02 0.497E+02 -.124E+02 0.503E-03 0.111E-04 0.131E-03
0.709E+02 -.187E+03 0.238E+03 -.814E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.350E+02 0.108E-02 0.104E-02 0.121E-02
-.279E+02 0.285E+03 -.141E+03 0.370E+02 -.329E+03 0.176E+03 -.916E+01 0.433E+02 -.345E+02 -.852E-03 0.117E-02 -.153E-03
-.169E+03 -.277E+03 0.214E+02 0.183E+03 0.331E+03 -.287E+02 -.141E+02 -.534E+02 0.724E+01 -.192E-02 -.185E-03 -.175E-02
-.643E+02 -.231E+02 0.106E+03 0.844E+02 0.352E+02 -.144E+03 -.200E+02 -.121E+02 0.375E+02 0.178E-02 0.962E-03 0.405E-02
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.472E+02 -.160E+02 -.807E-03 -.208E-02 -.108E-03
0.160E+03 -.639E+02 0.176E+03 -.198E+03 0.805E+02 -.212E+03 0.382E+02 -.166E+02 0.362E+02 0.110E-02 0.276E-03 0.228E-02
-.117E+03 0.833E+02 -.249E+03 0.160E+03 -.101E+03 0.281E+03 -.421E+02 0.176E+02 -.324E+02 -.540E-05 0.291E-03 -.172E-02
0.181E+03 -.204E+03 -.986E+02 -.214E+03 0.248E+03 0.894E+02 0.330E+02 -.440E+02 0.920E+01 0.107E-02 0.280E-02 0.200E-04
-.156E+03 -.258E+02 -.143E+03 0.186E+03 0.182E+02 0.171E+03 -.310E+02 0.768E+01 -.280E+02 0.287E-02 -.129E-02 -.357E-02
-.219E+02 0.218E+03 0.110E+02 -.482E+01 -.264E+03 -.211E+02 0.267E+02 0.461E+02 0.101E+02 0.226E-02 0.837E-03 -.963E-03
-.248E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.625E-03 -.145E-02 -.490E-03
0.347E+03 0.132E+03 0.815E+01 -.397E+03 -.152E+03 0.167E+01 0.501E+02 0.201E+02 -.981E+01 0.441E-02 0.231E-02 0.310E-03
-.254E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.316E+02 -.372E+01 -.409E+02 -.121E-02 -.309E-03 -.411E-03
-.212E+03 -.572E+02 -.191E+03 0.233E+03 0.837E+02 0.216E+03 -.209E+02 -.264E+02 -.245E+02 0.638E-03 -.608E-02 0.164E-02
0.242E+03 0.232E+03 0.156E+03 -.276E+03 -.276E+03 -.169E+03 0.337E+02 0.442E+02 0.130E+02 -.990E-03 0.109E-02 -.209E-03
-.113E+03 -.682E+02 0.194E+03 0.157E+03 0.935E+02 -.214E+03 -.441E+02 -.253E+02 0.199E+02 -.132E-02 0.117E-02 0.138E-02
0.220E+03 0.159E+03 0.163E+02 -.271E+03 -.178E+03 -.708E+01 0.507E+02 0.186E+02 -.917E+01 0.269E-02 0.176E-02 -.125E-03
-.284E+03 -.184E+03 -.188E+03 0.323E+03 0.222E+03 0.203E+03 -.386E+02 -.380E+02 -.157E+02 -.899E-03 0.303E-02 0.241E-02
0.113E+03 -.960E+02 -.960E+02 -.121E+03 0.123E+03 0.129E+03 0.842E+01 -.274E+02 -.331E+02 -.134E-02 -.162E-03 -.161E-03
0.221E+03 0.544E+02 -.135E+03 -.246E+03 -.649E+02 0.180E+03 0.259E+02 0.105E+02 -.453E+02 0.106E-02 -.139E-02 0.173E-02
-.228E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.343E+02 0.257E+02 0.370E+02 -.434E-03 0.115E-02 -.254E-04
0.893E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.112E-02 -.531E-03 0.206E-02
-.120E+02 0.822E+02 0.273E+03 0.191E+02 -.817E+02 -.329E+03 -.705E+01 -.421E+00 0.559E+02 0.124E-02 0.277E-03 -.151E-02
-.106E+02 -.424E+02 0.226E+01 0.108E+02 0.480E+02 -.453E+01 -.231E+00 -.555E+01 0.227E+01 0.155E-04 0.295E-03 -.654E-04
-.426E+01 0.565E+02 -.477E+02 0.374E+01 -.618E+02 0.502E+02 0.520E+00 0.536E+01 -.245E+01 -.407E-04 0.653E-04 0.234E-04
-.423E+02 -.145E+02 0.543E+02 0.457E+02 0.160E+02 -.588E+02 -.341E+01 -.150E+01 0.455E+01 -.328E-03 -.285E-03 0.390E-05
-.245E+02 -.429E+02 0.189E+02 0.284E+02 0.473E+02 -.185E+02 -.382E+01 -.441E+01 -.456E+00 -.397E-03 -.493E-03 0.135E-03
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.363E+01 0.114E+01 -.435E+01 0.131E-03 0.154E-03 -.160E-03
0.566E+02 0.470E+02 -.283E+01 -.606E+02 -.512E+02 0.226E+01 0.394E+01 0.426E+01 0.568E+00 0.170E-03 0.279E-03 -.118E-04
-.352E+02 0.261E+02 0.195E+02 0.388E+02 -.304E+02 -.213E+02 -.362E+01 0.432E+01 0.180E+01 -.223E-03 -.937E-04 0.371E-03
-.641E+02 -.500E+01 -.108E+01 0.700E+02 0.520E+01 0.161E+01 -.586E+01 -.204E+00 -.522E+00 -.439E-03 -.127E-03 0.304E-03
0.293E+02 -.355E+02 -.112E+02 -.327E+02 0.397E+02 0.135E+02 0.337E+01 -.423E+01 -.225E+01 0.165E-03 -.366E-03 0.591E-04
0.445E+02 0.784E+00 0.175E+02 -.503E+02 -.159E+01 -.175E+02 0.579E+01 0.814E+00 0.210E-01 0.241E-03 -.127E-03 0.200E-03
0.402E+02 -.228E+02 0.242E+01 -.443E+02 0.262E+02 -.496E+01 0.417E+01 -.333E+01 0.254E+01 0.175E-03 0.168E-03 0.729E-04
-.241E+02 0.313E+02 -.249E+02 0.284E+02 -.346E+02 0.274E+02 -.429E+01 0.328E+01 -.251E+01 0.475E-04 -.347E-05 -.161E-03
-.275E+01 0.383E+02 -.613E+02 0.288E+01 -.429E+02 0.653E+02 -.139E+00 0.450E+01 -.398E+01 -.172E-04 0.110E-03 -.240E-03
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.599E+02 -.410E+01 0.239E+00 -.414E+01 -.151E-04 0.285E-03 -.305E-03
0.327E+02 -.253E+02 0.333E+02 -.330E+02 0.300E+02 -.370E+02 0.283E+00 -.470E+01 0.371E+01 0.187E-03 -.351E-03 0.329E-03
0.409E+02 -.273E+02 0.348E+02 -.453E+02 0.279E+02 -.387E+02 0.440E+01 -.585E+00 0.390E+01 -.714E-05 -.394E-04 0.718E-04
-.564E+02 0.220E+01 0.157E+02 0.608E+02 -.358E+01 -.194E+02 -.435E+01 0.137E+01 0.369E+01 -.414E-03 -.600E-04 -.226E-04
-.713E+02 -.895E+01 -.119E+02 0.769E+02 0.914E+01 0.136E+02 -.561E+01 -.194E+00 -.167E+01 -.553E-03 -.190E-03 -.136E-03
0.457E+02 -.283E+02 -.236E+02 -.500E+02 0.299E+02 0.272E+02 0.433E+01 -.155E+01 -.357E+01 0.627E-03 -.125E-03 -.280E-03
0.753E+02 -.212E+01 0.933E+01 -.809E+02 0.173E+01 -.110E+02 0.560E+01 0.384E+00 0.166E+01 0.761E-03 -.824E-04 -.236E-03
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.361E+01 0.263E+00 -.105E-03 -.270E-03 -.272E-04
0.486E+02 0.328E+02 -.603E+01 -.533E+02 -.364E+02 0.625E+01 0.469E+01 0.361E+01 -.228E+00 0.293E-03 0.470E-04 -.719E-05
0.659E+02 0.177E+02 0.129E+02 -.701E+02 -.198E+02 -.167E+02 0.419E+01 0.216E+01 0.375E+01 0.364E-03 0.168E-03 0.205E-03
0.657E+02 0.125E+02 -.857E+01 -.713E+02 -.127E+02 0.101E+02 0.557E+01 0.236E+00 -.156E+01 0.476E-03 -.161E-03 -.509E-03
-.623E+02 -.323E+02 -.495E+02 0.664E+02 0.339E+02 0.533E+02 -.405E+01 -.167E+01 -.382E+01 0.196E-04 -.251E-03 -.147E-03
-.711E+02 -.847E+01 -.315E+02 0.769E+02 0.824E+01 0.301E+02 -.576E+01 0.231E+00 0.134E+01 -.446E-03 -.276E-03 0.166E-03
0.114E+02 -.708E+01 0.424E+02 -.107E+02 0.739E+01 -.483E+02 -.761E+00 -.306E+00 0.589E+01 0.111E-03 0.121E-03 -.423E-03
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.385E+01 -.282E+01 0.331E+01 0.888E-05 0.319E-03 -.781E-04
-.171E+01 0.145E+02 -.595E+02 0.124E+01 -.143E+02 0.652E+02 0.469E+00 -.230E+00 -.569E+01 0.235E-04 0.113E-03 0.284E-03
-.374E+02 0.288E+02 -.384E+02 0.414E+02 -.314E+02 0.416E+02 -.399E+01 0.266E+01 -.319E+01 0.126E-03 0.694E-04 0.197E-03
-.407E+02 -.253E+02 -.962E+01 0.455E+02 0.289E+02 0.972E+01 -.474E+01 -.358E+01 -.865E-01 -.339E-03 0.454E-04 0.225E-03
0.558E+02 0.322E+02 0.182E+02 -.606E+02 -.356E+02 -.183E+02 0.487E+01 0.337E+01 0.951E-01 0.159E-03 0.197E-03 -.143E-03
0.415E+02 0.312E+02 0.386E+02 -.447E+02 -.357E+02 -.411E+02 0.324E+01 0.444E+01 0.244E+01 0.193E-03 0.327E-03 0.190E-03
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.296E+02 -.121E+02 0.589E+01 0.302E-01 0.828E+00 0.454E-03 -.138E-03 0.144E-03
-.456E+02 -.332E+02 -.475E+02 0.484E+02 0.375E+02 0.503E+02 -.284E+01 -.426E+01 -.279E+01 -.198E-03 -.440E-03 -.232E-03
-.680E+02 -.696E+01 -.523E+02 0.738E+02 0.630E+01 0.538E+02 -.576E+01 0.666E+00 -.154E+01 -.379E-03 -.687E-04 -.326E-03
0.641E+01 -.260E+02 -.576E+02 -.812E+01 0.276E+02 0.627E+02 0.172E+01 -.165E+01 -.516E+01 -.280E-03 -.876E-04 0.380E-03
0.734E+02 0.116E+02 0.421E-01 -.791E+02 -.124E+02 0.108E+01 0.572E+01 0.798E+00 -.111E+01 -.260E-04 0.230E-04 0.169E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.706E+02 -.154E+01 -.249E+01 0.516E+01 -.439E-04 0.496E-04 0.799E-04
-.418E+02 -.184E+02 0.141E+02 0.475E+02 0.195E+02 -.151E+02 -.574E+01 -.110E+01 0.971E+00 -.875E-04 0.969E-04 -.614E-04
-.410E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.686E+02 -.235E+01 0.136E+01 0.524E+01 0.853E-04 0.157E-03 0.290E-04
0.244E+02 -.180E+02 -.570E+02 -.269E+02 0.193E+02 0.622E+02 0.242E+01 -.138E+01 -.521E+01 0.155E-04 -.262E-04 0.825E-04
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.498E-01 0.503E+01 0.301E+01 -.101E-03 -.280E-03 -.262E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.660E+02 0.353E+01 0.628E+00 0.463E+01 -.106E-03 -.669E-03 -.444E-03
-.166E+00 -.461E+02 -.372E+02 0.621E-01 0.512E+02 0.401E+02 0.105E+00 -.506E+01 -.295E+01 0.198E-03 0.718E-04 0.676E-03
-.278E+02 -.339E+02 -.468E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.494E+00 -.476E+01 0.455E-05 -.170E-04 0.225E-03
0.382E+02 -.159E+02 -.447E+02 -.403E+02 0.172E+02 0.500E+02 0.211E+01 -.136E+01 -.534E+01 -.621E-03 0.279E-03 0.264E-03
0.442E+02 -.292E+02 -.178E+02 -.491E+02 0.323E+02 0.183E+02 0.484E+01 -.308E+01 -.422E+00 -.185E-03 0.510E-04 0.815E-04
-.146E+02 0.259E+02 0.250E+02 0.168E+02 -.275E+02 -.301E+02 -.223E+01 0.151E+01 0.507E+01 0.100E-03 -.278E-03 -.432E-03
-.401E+02 0.357E+02 0.209E+02 0.451E+02 -.386E+02 -.214E+02 -.496E+01 0.292E+01 0.469E+00 0.272E-03 -.242E-03 -.737E-03
0.565E+02 0.249E+01 0.317E+02 -.621E+02 -.432E+01 -.360E+02 0.560E+01 0.183E+01 0.430E+01 0.216E-03 0.805E-04 0.222E-03
0.975E+01 -.183E+02 0.180E+02 -.127E+02 0.202E+02 -.229E+02 0.291E+01 -.183E+01 0.485E+01 -.262E-03 -.334E-04 -.444E-03
-----------------------------------------------------------------------------------------------
0.807E+01 0.490E+01 0.606E+02 0.234E-11 -.728E-12 0.121E-11 -.811E+01 -.495E+01 -.606E+02 0.272E-01 0.473E-02 0.790E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66633 5.99218 11.86946 0.013417 0.005775 0.014294
0.29818 6.68890 12.46631 -0.006812 0.002898 0.002739
0.38570 7.96376 11.88833 0.001212 -0.003006 0.009286
12.84066 8.08060 10.85855 0.012533 0.002256 0.008732
1.31223 8.90466 12.32480 0.007715 0.013138 0.003660
2.12800 8.48909 13.37156 0.000981 -0.011063 0.010395
2.05360 7.20517 0.46027 0.004217 0.007230 0.006590
1.14237 6.25502 0.01309 0.006569 -0.001131 0.012009
2.91026 7.17202 1.67548 -0.011642 -0.001768 0.003629
3.02795 9.31723 0.74201 -0.014254 -0.012979 -0.003776
3.67722 9.06589 3.10839 -0.008908 0.004383 0.005549
4.61316 10.08871 3.25180 -0.005040 -0.002116 -0.007036
4.69835 10.80070 4.44965 -0.002218 -0.006733 -0.009908
3.84263 10.46887 5.49791 0.002167 -0.004266 -0.009599
2.91165 9.43062 5.36379 0.004622 -0.001459 -0.014617
2.82965 8.73001 4.17372 0.004421 0.015619 0.007841
4.49017 12.26994 7.01659 -0.004184 0.017100 0.001216
5.87862 12.37244 7.04811 -0.004648 -0.003743 -0.006621
6.46109 0.03084 7.62070 -0.013439 0.019169 0.014115
5.65176 1.03865 8.14767 0.004726 -0.003572 0.009611
4.25859 0.94346 8.07167 0.013028 0.002861 0.003058
3.68298 13.29275 7.50252 0.033228 -0.003907 -0.005765
7.21434 2.06291 9.84002 0.030720 -0.034794 0.025303
7.33435 3.43182 10.41290 0.008973 0.005564 0.009642
6.37205 4.24534 9.80712 0.001223 0.007338 0.003310
5.68342 3.44829 8.76841 -0.006738 0.014744 0.014097
6.16723 5.57533 10.16274 0.013230 -0.005053 -0.002919
7.04487 6.05806 11.12657 -0.007529 0.007071 -0.011259
8.02634 5.25200 11.70802 0.006033 0.010887 0.002813
8.19662 3.90805 11.39532 -0.011484 0.003586 -0.004666
8.88156 6.10663 12.56037 0.016033 -0.011817 -0.002637
7.23973 7.45091 11.61221 -0.006168 0.027890 -0.012010
9.30949 8.56379 12.55503 -0.006896 -0.006290 -0.009969
10.31661 8.50384 0.05455 0.001355 -0.008259 0.006100
11.30931 9.47484 0.08301 -0.014541 -0.002480 -0.012248
11.27981 10.53044 12.64656 0.006805 0.002834 0.007764
10.24127 10.63571 11.72137 -0.003376 0.006990 -0.011142
9.25804 9.65220 11.66949 0.005974 -0.003497 -0.002528
12.64337 11.97116 0.42329 0.005754 0.004822 0.036509
0.44591 12.10452 0.79909 -0.021315 -0.013350 -0.025651
0.76542 12.50254 2.10279 -0.018710 0.003705 0.021246
13.27317 12.80106 2.99618 -0.000922 -0.001721 -0.019853
11.93862 12.77573 2.56664 0.023818 -0.002001 -0.005177
11.61925 12.34793 1.29466 0.026664 -0.005170 -0.004104
12.62102 12.32022 5.29005 -0.024336 -0.023998 -0.016850
12.67498 13.03382 6.57032 -0.012868 -0.002303 0.016913
0.19246 0.48120 6.50588 0.000634 -0.001349 0.018846
0.67477 0.53281 5.08127 0.021249 0.018854 -0.005800
0.61273 1.17024 7.64111 0.000512 -0.015036 -0.015465
13.38121 0.96495 8.79008 0.008273 -0.003467 -0.003391
12.21610 0.20284 8.76456 0.012498 -0.001693 0.008664
11.84965 12.89271 7.67472 0.024356 0.013024 -0.003924
11.52034 0.30924 10.05912 0.068753 0.026979 -0.007924
0.04534 1.49098 10.20418 0.023801 0.013365 0.004993
11.98302 1.47394 12.21796 0.019097 0.011340 0.005887
10.63262 1.48744 12.61600 0.025899 -0.004021 -0.017864
10.26758 1.93134 0.41453 0.004612 0.012102 0.012499
11.23811 2.39633 1.30351 0.015132 -0.000008 -0.044908
12.58462 2.36283 0.92825 -0.033252 0.009672 0.024515
12.95772 1.89383 13.14275 -0.019627 -0.004801 -0.000888
9.83494 3.38684 3.06245 0.023749 -0.012687 -0.014791
8.88481 4.02978 2.26205 -0.018411 0.010402 -0.005692
7.81529 4.70864 2.85385 -0.004028 0.001373 0.011157
7.68348 4.75100 4.24050 -0.005800 0.003889 0.007022
8.63100 4.09213 5.03787 -0.005785 0.001527 -0.001386
9.69418 3.40923 4.45826 -0.010224 0.009125 0.002466
5.44119 5.37861 5.40551 -0.050706 -0.077455 -0.020255
5.16338 6.51938 6.35275 -0.009170 -0.003512 0.005141
6.27317 7.37263 6.34496 -0.009155 -0.012229 -0.000998
7.21853 6.88211 5.31700 0.014659 0.009613 0.025017
6.41829 8.45159 7.21455 -0.014386 -0.008458 -0.007218
5.34653 8.65920 8.07265 0.009614 0.001732 -0.010925
4.19222 7.87511 8.03056 0.000882 0.005998 -0.001507
4.06850 6.77216 7.18220 0.013915 -0.000141 -0.011967
3.18843 8.50094 8.94027 0.025012 -0.000027 -0.024061
5.14539 9.75798 9.04764 0.048781 0.049837 0.014434
3.07682 10.79002 10.01513 0.013863 -0.000000 -0.005728
1.71182 10.94341 9.74595 -0.001656 -0.001468 -0.008125
1.04069 12.11171 10.09806 0.013938 0.000416 -0.007163
1.74189 13.19356 10.63740 0.002359 -0.023460 -0.012102
3.07351 12.99748 11.02327 -0.013415 0.008640 -0.002737
3.73317 11.80082 10.73917 -0.023600 0.007158 -0.012693
1.49596 3.64583 10.05552 -0.048252 -0.030490 -0.026011
0.09363 3.06744 10.20696 0.015869 -0.013418 0.025978
12.63603 3.59429 9.21970 -0.015341 0.018794 -0.031366
13.03365 4.30980 8.14135 -0.007413 -0.005579 0.017197
0.90608 4.53297 7.86454 -0.010993 -0.003758 0.005423
1.86294 4.18807 8.75669 0.023853 0.007223 -0.019908
11.13672 5.87031 7.92919 0.000388 0.021814 0.008191
10.92668 6.99660 7.01353 0.001495 -0.000486 0.004791
11.57326 6.71287 5.80175 0.002992 -0.002756 0.009985
12.36468 5.46983 5.99140 0.017221 0.008443 -0.016258
11.44761 7.53932 4.68744 -0.011144 0.004779 0.004663
10.68557 8.68448 4.90174 -0.002706 -0.006587 -0.001055
10.16138 9.01543 6.15330 -0.010303 -0.004661 -0.008319
10.24003 8.17801 7.25419 -0.000739 0.002841 -0.007857
9.38176 10.26309 6.02823 0.000796 -0.009752 0.003354
10.15083 9.66818 3.92323 0.000238 0.006107 -0.029541
8.65920 11.69550 4.14514 -0.005854 0.005988 0.002425
7.86102 11.58326 3.00200 0.000009 -0.002078 0.003147
7.06350 12.65323 2.59250 0.008262 -0.005502 0.009074
7.06513 0.36999 3.33881 -0.007059 0.004928 -0.005212
7.90765 0.49564 4.44932 0.000903 0.003080 0.004870
8.70464 12.90707 4.84760 -0.004960 -0.003344 -0.004827
5.61021 1.72906 1.94516 -0.003735 -0.003516 -0.023802
4.41940 2.45483 2.04918 0.007713 -0.005456 0.013224
3.77609 2.86565 0.88420 0.012077 -0.005551 0.003235
4.30202 2.54853 13.09908 0.005853 -0.006986 0.005688
5.48825 1.81923 13.01835 -0.001499 -0.002974 0.008962
6.16149 1.41660 0.70037 -0.015826 0.002367 0.011658
12.12634 6.88574 10.95415 0.015306 -0.003054 0.014293
3.41222 8.49009 1.83385 -0.017859 -0.006664 -0.020262
6.21581 2.14796 8.83473 -0.010133 0.021379 0.005653
8.44517 7.44448 12.36146 0.005621 -0.011122 -0.009884
13.45420 13.01520 4.39422 -0.005250 -0.001175 0.021467
12.34595 1.05363 10.90418 -0.013509 -0.017964 -0.029378
6.75432 5.62824 4.89769 0.001566 0.003508 0.015172
3.78682 9.66837 9.47980 -0.011786 -0.015382 -0.017923
12.11093 5.03865 7.33793 0.006674 0.018791 -0.004094
9.35789 10.57831 4.66538 0.010962 -0.007621 0.003869
3.80721 11.09702 6.71765 -0.009569 -0.013284 0.014156
12.23839 4.87149 12.11437 0.009483 -0.007855 0.014595
12.59559 8.98609 10.07381 0.018601 0.003509 0.003712
3.11364 6.24115 2.43982 -0.012934 0.000455 -0.008520
3.33772 10.48985 0.60393 -0.012933 0.008238 -0.017540
12.31336 11.47249 12.64091 -0.001773 -0.014866 -0.037254
7.80068 1.04946 10.17951 -0.006996 -0.004086 -0.004892
4.82503 3.82415 7.98202 -0.022776 0.018054 -0.004954
9.80263 5.74500 13.27468 0.016975 -0.014090 0.012351
6.52363 8.41854 11.40350 0.014325 0.029578 -0.002071
10.98549 2.77372 2.61383 -0.016186 0.028488 0.048578
12.00897 11.28831 5.04860 -0.012856 -0.006875 -0.005357
1.50571 1.26787 4.57990 0.003943 -0.001226 -0.000954
10.41102 13.31859 10.30850 -0.058277 -0.015328 0.013829
2.25919 3.71721 11.02428 0.024723 -0.010379 0.040413
1.23480 1.00952 10.83954 -0.006513 0.022600 0.025166
4.73868 4.43156 5.11708 0.032724 0.022714 -0.000691
8.21508 7.44008 4.87936 0.025486 0.025565 0.003292
2.04968 8.10200 9.15062 -0.060351 -0.035421 0.007271
5.96020 10.59541 9.38952 -0.027181 0.006712 0.006566
6.23243 1.44006 3.14705 0.019099 -0.010915 0.026604
10.57991 5.66358 9.00586 0.013552 -0.015863 0.027358
13.11785 4.90842 5.21534 -0.007202 0.002212 -0.007668
8.82414 10.87973 6.93253 -0.011243 -0.000046 0.012082
10.29331 9.68680 2.71533 -0.001163 0.006075 0.013734
1.35614 9.91246 11.91800 -0.005826 0.001640 -0.006309
1.04778 5.26848 0.46658 -0.001897 -0.014705 0.009805
5.25145 10.35962 2.41383 0.000834 -0.004112 -0.013847
5.40802 11.62036 4.54528 0.006806 -0.002016 -0.001129
2.23153 9.21271 6.18768 0.003604 0.008371 0.007761
2.08735 7.94062 4.05821 -0.004895 0.001632 -0.001136
6.52349 11.56851 6.70180 0.002487 -0.020789 -0.008867
7.54461 0.08790 7.70636 0.010416 -0.001978 0.007617
3.63283 1.72412 8.49583 -0.003126 0.027983 0.017892
2.60555 13.15076 7.49499 -0.013001 0.005047 0.001214
5.40224 6.19133 9.69279 0.008284 0.017831 0.005028
8.97730 3.30183 11.85447 -0.000574 -0.015189 0.000206
10.34008 7.69510 0.77634 -0.004078 -0.010979 0.004834
12.08684 9.42982 0.84391 -0.003834 -0.011923 0.009055
10.19604 11.48447 11.04223 0.009384 0.008863 -0.009226
8.45276 9.74174 10.94115 0.009878 0.009551 -0.012124
1.24543 11.84724 0.10492 -0.000442 -0.009986 -0.019097
1.80799 12.53633 2.42104 -0.003197 -0.000236 -0.004131
11.14001 13.06641 3.24762 -0.006030 0.009892 0.022102
10.57991 12.27798 0.97903 -0.016714 -0.000069 -0.008001
1.47739 1.83133 7.60976 0.008797 0.001073 0.007740
10.98546 12.22714 7.70600 -0.005988 -0.006831 -0.006836
9.86482 1.11641 11.94066 -0.007499 -0.012824 -0.022426
9.21977 1.89236 0.71004 -0.010717 -0.003450 -0.003434
13.34555 2.68106 1.64219 -0.005468 0.005877 0.021020
0.47781 1.85645 12.88725 -0.004364 -0.003119 0.005190
9.01543 4.06790 1.18435 -0.004204 0.004436 -0.018850
7.09670 5.24185 2.22999 -0.000643 0.000089 -0.015806
8.54123 4.13928 6.12526 0.001500 -0.002271 0.012449
10.44438 2.90593 5.07030 -0.005119 0.006532 0.005159
7.29425 9.09961 7.22252 -0.002551 0.018947 0.013845
3.17178 6.15694 7.16546 -0.000928 -0.020032 -0.016829
1.13485 10.14409 9.28951 0.001901 -0.027503 -0.012294
13.50924 12.13515 9.93833 -0.008360 -0.008920 -0.008719
3.60516 0.32721 11.53801 -0.009957 0.017956 0.004587
4.77355 11.68254 11.03001 -0.002721 0.007724 0.001009
13.29801 3.36734 11.21631 0.013625 -0.002798 -0.005891
11.57802 3.42792 9.42142 0.022939 -0.001822 0.007945
1.18137 5.00957 6.92437 -0.006372 0.016283 -0.032728
2.91735 4.40283 8.57852 -0.041572 -0.012406 -0.007797
11.88485 7.28999 3.72021 -0.007236 0.006687 -0.010573
9.78727 8.42366 8.21501 -0.000093 -0.009936 0.009110
7.84015 10.64529 2.44787 -0.006610 -0.005341 -0.003109
6.40687 12.53792 1.73152 0.002247 -0.008460 -0.005024
7.89416 1.43145 5.00405 0.000527 0.008562 0.000645
9.33798 13.00199 5.72757 -0.006859 0.008633 0.000584
4.02802 2.70234 3.03652 0.008677 -0.000204 0.022036
2.85443 3.44502 0.96043 0.009483 0.002452 0.013481
5.90835 1.54303 12.05137 -0.002028 0.000253 -0.016042
7.09906 0.86858 0.62315 0.015123 -0.008274 -0.007827
11.33976 6.63439 10.34668 0.008529 -0.000625 0.003052
3.78217 2.87404 12.20031 -0.008296 -0.002267 -0.012956
-----------------------------------------------------------------------------------
total drift: -0.010749 -0.043837 0.057712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6062025475 eV
energy without entropy= -1428.6552786979 energy(sigma->0) = -1428.62256126
d Force = 0.3632205E-03[-0.491E-05, 0.731E-03] d Energy = 0.3613328E-03 0.189E-05
d Force = 0.1957499E+01[ 0.196E+01, 0.196E+01] d Ewald = 0.1957500E+01-0.707E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4398332E-03 (-0.4686788E-01)
number of electron 692.0000002 magnetization
augmentation part 29.5028963 magnetization
free energy = -0.142860664649E+04 energy without entropy= -0.142865563714E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.8911175E-03 (-0.1154087E-02)
number of electron 692.0000002 magnetization
augmentation part 29.5049061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8893
0.8893
free energy = -0.142860753761E+04 energy without entropy= -0.142865674823E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.7714969E-04 (-0.4181830E-04)
number of electron 692.0000002 magnetization
augmentation part 29.5043663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
0.9749 1.6943
free energy = -0.142860746046E+04 energy without entropy= -0.142865656094E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.2076713E-04 (-0.1582049E-04)
number of electron 692.0000002 magnetization
augmentation part 29.5037202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
2.2039 0.8749 0.8749
free energy = -0.142860743970E+04 energy without entropy= -0.142865665360E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2366869E-06 (-0.3554811E-05)
number of electron 692.0000002 magnetization
augmentation part 29.5037202 magnetization
free energy = -0.142860743993E+04 energy without entropy= -0.142865658184E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1597 2 -55.2454 3 -55.2636 4 -57.1820 5 -55.1033
6 -55.3090 7 -55.3249 8 -55.2081 9 -57.2464 10 -57.2663
11 -55.3587 12 -54.4404 13 -54.3207 14 -55.8713 15 -54.3754
16 -54.4909 17 -55.6889 18 -54.2707 19 -54.3660 20 -55.4149
21 -54.4199 22 -54.2594 23 -57.4333 24 -55.5429 25 -55.5393
26 -57.4762 27 -55.4435 28 -55.5503 29 -55.5147 30 -55.3646
31 -57.4078 32 -57.4622 33 -55.3376 34 -54.1374 35 -54.0883
36 -55.4484 37 -53.8994 38 -54.1601 39 -55.5923 40 -54.1593
41 -54.3233 42 -55.2718 43 -54.2834 44 -54.1389 45 -57.3196
46 -55.3453 47 -55.4276 48 -57.3137 49 -55.2958 50 -55.5014
51 -55.2703 52 -55.2160 53 -56.9591 54 -57.5178 55 -55.3904
56 -54.2232 57 -54.3076 58 -55.7198 59 -54.1965 60 -54.2895
61 -56.0011 62 -54.4044 63 -54.5793 64 -55.4272 65 -54.6850
66 -54.5296 67 -57.2355 68 -55.4035 69 -55.4049 70 -57.2934
71 -55.2460 72 -55.3492 73 -55.3948 74 -55.3257 75 -57.3338
76 -57.1885 77 -55.3262 78 -54.1862 79 -54.2351 80 -55.7663
81 -54.1523 82 -54.2028 83 -56.4631 84 -55.0487 85 -55.0407
86 -56.0577 87 -55.1971 88 -54.6409 89 -57.8791 90 -55.6098
91 -55.6166 92 -57.7280 93 -55.4247 94 -55.4519 95 -55.4337
96 -55.4117 97 -57.3582 98 -57.3058 99 -55.4633 100 -54.5585
101 -54.4456 102 -55.8777 103 -54.3288 104 -54.5345 105 -55.4783
106 -53.8056 107 -53.8647 108 -53.6713 109 -53.9965 110 -54.0592
111 -70.2858 112 -70.6200 113 -70.9185 114 -70.8798 115 -70.7031
116 -70.5845 117 -70.6053 118 -70.7079 119 -71.1975 120 -70.8068
121 -77.2668 122 -75.8498 123 -75.8230 124 -75.9466 125 -75.9997
126 -76.8745 127 -76.1059 128 -76.1932 129 -76.1453 130 -76.1636
131 -77.3193 132 -76.0987 133 -75.9484 134 -75.5347 135 -75.7608
136 -77.1990 137 -75.8731 138 -76.0236 139 -76.0119 140 -75.8965
141 -77.1398 142 -76.6955 143 -76.4502 144 -76.0694 145 -75.9970
146 -37.9644 147 -38.1149 148 -37.6247 149 -37.6363 150 -37.7535
151 -37.7653 152 -37.4938 153 -37.5156 154 -37.7519 155 -37.6564
156 -38.4135 157 -38.2241 158 -37.2893 159 -37.4210 160 -36.9663
161 -37.2931 162 -37.3513 163 -37.4349 164 -37.5875 165 -37.4511
166 -38.2997 167 -38.1253 168 -37.2625 169 -37.7348 170 -37.4218
171 -37.4501 172 -37.6326 173 -37.7361 174 -38.0383 175 -37.8781
176 -38.1810 177 -38.2693 178 -37.2767 179 -37.6840 180 -37.3800
181 -37.2139 182 -37.8870 183 -38.1147 184 -38.1896 185 -37.7528
186 -38.3378 187 -38.3744 188 -37.7098 189 -37.7532 190 -37.6089
191 -37.8233 192 -36.9003 193 -37.0559 194 -37.3474 195 -37.5856
196 -39.8651 197 -36.8328
E-fermi : -0.4075 XC(G=0): -7.3480 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9870 2.00000
2 -22.6666 2.00000
3 -22.6642 2.00000
4 -22.6280 2.00000
5 -22.6271 2.00000
6 -22.5758 2.00000
7 -22.5569 2.00000
8 -22.5378 2.00000
9 -22.4660 2.00000
10 -22.4500 2.00000
11 -22.4027 2.00000
12 -22.3950 2.00000
13 -22.3516 2.00000
14 -22.2890 2.00000
15 -22.2287 2.00000
16 -22.1073 2.00000
17 -22.0889 2.00000
18 -21.9851 2.00000
19 -21.9385 2.00000
20 -21.8930 2.00000
21 -21.8854 2.00000
22 -21.8818 2.00000
23 -21.7827 2.00000
24 -21.7445 2.00000
25 -21.4870 2.00000
26 -20.2750 2.00000
27 -19.9537 2.00000
28 -19.8850 2.00000
29 -19.8729 2.00000
30 -19.7802 2.00000
31 -19.7417 2.00000
32 -19.7251 2.00000
33 -19.6929 2.00000
34 -19.6508 2.00000
35 -19.3850 2.00000
36 -18.1636 2.00000
37 -18.1029 2.00000
38 -17.9781 2.00000
39 -17.9314 2.00000
40 -17.7480 2.00000
41 -17.2849 2.00000
42 -17.1349 2.00000
43 -17.1177 2.00000
44 -16.9790 2.00000
45 -16.9062 2.00000
46 -16.8480 2.00000
47 -16.7682 2.00000
48 -16.6936 2.00000
49 -16.5953 2.00000
50 -16.4098 2.00000
51 -16.0248 2.00000
52 -15.9578 2.00000
53 -15.8635 2.00000
54 -15.7582 2.00000
55 -15.6218 2.00000
56 -15.3687 2.00000
57 -15.2728 2.00000
58 -15.2512 2.00000
59 -15.0666 2.00000
60 -15.0051 2.00000
61 -14.9896 2.00000
62 -14.7857 2.00000
63 -14.7552 2.00000
64 -14.7259 2.00000
65 -14.4276 2.00000
66 -14.3344 2.00000
67 -14.2932 2.00000
68 -14.2190 2.00000
69 -14.1990 2.00000
70 -14.1784 2.00000
71 -14.0865 2.00000
72 -14.0322 2.00000
73 -13.9895 2.00000
74 -13.9701 2.00000
75 -13.9285 2.00000
76 -13.8698 2.00000
77 -13.7192 2.00000
78 -13.6488 2.00000
79 -13.4985 2.00000
80 -13.3927 2.00000
81 -13.0484 2.00000
82 -12.9246 2.00000
83 -12.8825 2.00000
84 -12.7843 2.00000
85 -12.6671 2.00000
86 -12.5604 2.00000
87 -12.5463 2.00000
88 -12.5117 2.00000
89 -12.4542 2.00000
90 -12.2949 2.00000
91 -12.1753 2.00000
92 -12.0036 2.00000
93 -11.9660 2.00000
94 -11.7414 2.00000
95 -11.6985 2.00000
96 -11.6239 2.00000
97 -11.4632 2.00000
98 -11.4531 2.00000
99 -11.3273 2.00000
100 -11.2094 2.00000
101 -11.1738 2.00000
102 -11.0755 2.00000
103 -11.0439 2.00000
104 -10.9942 2.00000
105 -10.9744 2.00000
106 -10.9020 2.00000
107 -10.8366 2.00000
108 -10.6933 2.00000
109 -10.6524 2.00000
110 -10.5757 2.00000
111 -10.5474 2.00000
112 -10.5338 2.00000
113 -10.4256 2.00000
114 -10.3802 2.00000
115 -10.3369 2.00000
116 -10.2713 2.00000
117 -10.2689 2.00000
118 -10.2048 2.00000
119 -10.1890 2.00000
120 -10.1044 2.00000
121 -10.0588 2.00000
122 -10.0082 2.00000
123 -9.9234 2.00000
124 -9.8046 2.00000
125 -9.7163 2.00000
126 -9.5744 2.00000
127 -9.4757 2.00000
128 -9.4257 2.00000
129 -9.3355 2.00000
130 -9.2236 2.00000
131 -9.1783 2.00000
132 -9.1201 2.00000
133 -9.0983 2.00000
134 -9.0457 2.00000
135 -8.9524 2.00000
136 -8.8643 2.00000
137 -8.8210 2.00000
138 -8.8029 2.00000
139 -8.7923 2.00000
140 -8.7101 2.00000
141 -8.6970 2.00000
142 -8.4688 2.00000
143 -8.4051 2.00000
144 -8.3473 2.00000
145 -8.2872 2.00000
146 -8.1422 2.00000
147 -8.1077 2.00000
148 -8.0789 2.00000
149 -8.0095 2.00000
150 -7.9028 2.00000
151 -7.8605 2.00000
152 -7.8432 2.00000
153 -7.7947 2.00000
154 -7.7837 2.00000
155 -7.7115 2.00000
156 -7.6688 2.00000
157 -7.6256 2.00000
158 -7.5732 2.00000
159 -7.5268 2.00000
160 -7.4226 2.00000
161 -7.3903 2.00000
162 -7.3429 2.00000
163 -7.2943 2.00000
164 -7.2146 2.00000
165 -7.1962 2.00000
166 -7.1597 2.00000
167 -7.1398 2.00000
168 -7.1241 2.00000
169 -7.1154 2.00000
170 -7.0995 2.00000
171 -7.0550 2.00000
172 -7.0323 2.00000
173 -7.0241 2.00000
174 -7.0032 2.00000
175 -6.9625 2.00000
176 -6.9356 2.00000
177 -6.9128 2.00000
178 -6.8885 2.00000
179 -6.8554 2.00000
180 -6.8216 2.00000
181 -6.8119 2.00000
182 -6.7956 2.00000
183 -6.7501 2.00000
184 -6.7394 2.00000
185 -6.6904 2.00000
186 -6.6864 2.00000
187 -6.6626 2.00000
188 -6.6373 2.00000
189 -6.5898 2.00000
190 -6.5720 2.00000
191 -6.5248 2.00000
192 -6.4790 2.00000
193 -6.4600 2.00000
194 -6.4413 2.00000
195 -6.3978 2.00000
196 -6.3831 2.00000
197 -6.3773 2.00000
198 -6.3551 2.00000
199 -6.3349 2.00000
200 -6.2937 2.00000
201 -6.2710 2.00000
202 -6.2301 2.00000
203 -6.1974 2.00000
204 -6.1833 2.00000
205 -6.1454 2.00000
206 -6.1270 2.00000
207 -6.1040 2.00000
208 -6.0979 2.00000
209 -6.0528 2.00000
210 -6.0250 2.00000
211 -6.0062 2.00000
212 -5.9939 2.00000
213 -5.9518 2.00000
214 -5.9451 2.00000
215 -5.9201 2.00000
216 -5.9049 2.00000
217 -5.8912 2.00000
218 -5.8701 2.00000
219 -5.8507 2.00000
220 -5.8268 2.00000
221 -5.7999 2.00000
222 -5.7684 2.00000
223 -5.7577 2.00000
224 -5.7134 2.00000
225 -5.6948 2.00000
226 -5.6829 2.00000
227 -5.6390 2.00000
228 -5.6194 2.00000
229 -5.5758 2.00000
230 -5.5518 2.00000
231 -5.5331 2.00000
232 -5.5218 2.00000
233 -5.5172 2.00000
234 -5.4617 2.00000
235 -5.4496 2.00000
236 -5.3992 2.00000
237 -5.3806 2.00000
238 -5.3577 2.00000
239 -5.3296 2.00000
240 -5.3082 2.00000
241 -5.2839 2.00000
242 -5.2553 2.00000
243 -5.2417 2.00000
244 -5.2126 2.00000
245 -5.1902 2.00000
246 -5.1805 2.00000
247 -5.1176 2.00000
248 -5.1040 2.00000
249 -5.0956 2.00000
250 -5.0781 2.00000
251 -5.0565 2.00000
252 -5.0131 2.00000
253 -4.9817 2.00000
254 -4.9673 2.00000
255 -4.9386 2.00000
256 -4.9204 2.00000
257 -4.8534 2.00000
258 -4.8431 2.00000
259 -4.8185 2.00000
260 -4.7852 2.00000
261 -4.7698 2.00000
262 -4.7403 2.00000
263 -4.6968 2.00000
264 -4.6442 2.00000
265 -4.6296 2.00000
266 -4.5630 2.00000
267 -4.4919 2.00000
268 -4.4014 2.00000
269 -4.3440 2.00000
270 -4.3182 2.00000
271 -4.2944 2.00000
272 -4.1495 2.00000
273 -4.1456 2.00000
274 -4.1134 2.00000
275 -4.0828 2.00000
276 -3.9963 2.00000
277 -3.9922 2.00000
278 -3.8709 2.00000
279 -3.8167 2.00000
280 -3.7134 2.00000
281 -3.6067 2.00000
282 -3.5646 2.00000
283 -3.4526 2.00000
284 -3.4459 2.00000
285 -3.4280 2.00000
286 -3.4075 2.00000
287 -3.2720 2.00000
288 -3.1369 2.00000
289 -3.0661 2.00000
290 -2.9891 2.00000
291 -2.9316 2.00000
292 -2.9032 2.00000
293 -2.8730 2.00000
294 -2.8685 2.00000
295 -2.8499 2.00000
296 -2.8127 2.00000
297 -2.7860 2.00000
298 -2.7577 2.00000
299 -2.7450 2.00000
300 -2.6831 2.00000
301 -2.6364 2.00000
302 -2.6305 2.00000
303 -2.6031 2.00000
304 -2.5636 2.00000
305 -2.5180 2.00000
306 -2.4934 2.00000
307 -2.4759 2.00000
308 -2.3938 2.00000
309 -2.3797 2.00000
310 -2.3737 2.00000
311 -2.3586 2.00000
312 -2.3245 2.00000
313 -2.3008 2.00000
314 -2.2944 2.00000
315 -2.2394 2.00000
316 -2.2243 2.00000
317 -2.1894 2.00000
318 -2.0772 2.00000
319 -1.9907 2.00000
320 -1.9400 2.00000
321 -1.8993 2.00000
322 -1.8616 2.00000
323 -1.8508 2.00000
324 -1.8197 2.00000
325 -1.8075 2.00000
326 -1.7954 2.00000
327 -1.7767 2.00000
328 -1.7458 2.00000
329 -1.6893 2.00000
330 -1.6484 2.00000
331 -1.6435 2.00000
332 -1.5652 2.00000
333 -1.5547 2.00000
334 -1.5089 2.00000
335 -1.4997 2.00000
336 -1.4734 2.00000
337 -1.4581 2.00000
338 -1.4156 2.00000
339 -1.3963 2.00000
340 -1.3220 2.00000
341 -1.2146 2.00000
342 -0.9019 2.00262
343 -0.7298 2.04509
344 -0.6589 2.07061
345 -0.5652 1.97405
346 -0.5441 1.90763
347 0.4910 -0.00000
348 0.5892 -0.00000
349 0.7887 -0.00000
350 0.8453 -0.00000
351 1.0180 -0.00000
352 1.1466 -0.00000
353 1.6019 -0.00000
354 1.6181 -0.00000
355 1.7690 -0.00000
356 1.7932 -0.00000
357 1.8466 -0.00000
358 1.9107 -0.00000
359 1.9260 -0.00000
360 2.1158 -0.00000
361 2.1739 -0.00000
362 2.6747 -0.00000
363 2.9160 -0.00000
364 3.0118 -0.00000
365 3.0239 -0.00000
366 3.0765 -0.00000
367 3.1643 -0.00000
368 3.1923 -0.00000
369 3.2213 -0.00000
370 3.3014 -0.00000
371 3.3151 -0.00000
372 3.3551 -0.00000
373 3.3792 -0.00000
374 3.4752 -0.00000
375 3.5450 -0.00000
376 3.5480 -0.00000
377 3.5864 -0.00000
378 3.6098 -0.00000
379 3.6866 -0.00000
380 3.7734 -0.00000
381 3.8133 -0.00000
382 3.9885 -0.00000
383 4.0687 -0.00000
384 4.1688 -0.00000
385 4.3949 -0.00000
386 4.5588 -0.00000
387 4.5928 -0.00000
388 4.6248 -0.00000
389 4.6475 -0.00000
390 4.6653 -0.00000
391 4.7207 -0.00000
392 4.7575 -0.00000
393 4.7964 -0.00000
394 4.8189 -0.00000
395 4.8669 -0.00000
396 4.9340 0.00000
397 4.9521 0.00000
398 4.9795 0.00000
399 5.0032 0.00000
400 5.0244 0.00000
401 5.0393 0.00000
402 5.0871 0.00000
403 5.0994 0.00000
404 5.1314 0.00000
405 5.2141 0.00000
406 5.2396 0.00000
407 5.3649 0.00000
408 5.4143 0.00000
409 5.4598 0.00000
410 5.5272 0.00000
411 5.6007 0.00000
412 5.6611 0.00000
413 5.7004 0.00000
414 5.7960 0.00000
415 5.8720 0.00000
416 5.9394 0.00000
417 5.9811 0.00000
418 6.0784 0.00000
419 6.1452 0.00000
420 6.1670 0.00000
421 6.2097 0.00000
422 6.2709 0.00000
423 6.3208 0.00000
424 6.3555 0.00000
425 6.3610 0.00000
426 6.4256 0.00000
427 6.5073 0.00000
428 6.5580 0.00000
429 6.5903 0.00000
430 6.6669 0.00000
431 6.6963 0.00000
432 6.7137 0.00000
433 6.7272 0.00000
434 6.7723 0.00000
435 6.7873 0.00000
436 6.8475 0.00000
437 6.8785 0.00000
438 6.9089 0.00000
439 6.9312 0.00000
440 6.9908 0.00000
441 6.9992 0.00000
442 7.0297 0.00000
443 7.0735 0.00000
444 7.1249 0.00000
445 7.1374 0.00000
446 7.1707 0.00000
447 7.1904 0.00000
448 7.2215 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.292 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.585 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.111 -4.349 -0.451 -0.032 -0.318 -0.105 -0.003 -0.071
-4.349 2.228 0.285 0.053 0.243 0.067 0.003 0.046
-0.451 0.285 1.883 -0.201 0.248 0.203 -0.039 0.035
-0.032 0.053 -0.201 1.396 0.207 -0.039 0.118 0.027
-0.318 0.243 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3750.39864 103.41643 -2963.30017 -204.51164 2267.89377 1114.59379
Hartree 6026.48222 9681.26796 6541.07658 -324.88563 1159.74087 206.00971
E(xc) -2772.16901 -2774.28257 -2772.04528 0.97933 5.80256 4.87191
Local -10903.07145-18508.87243-12267.89880 556.09898 -3356.22402 -1241.72692
n-local -1259.79017 -1258.55942 -1257.66094 -8.15174 -0.00159 -5.14066
augment 137.02928 139.40755 140.85106 -0.37370 2.27515 0.26510
Kinetic 11604.43997 11704.89313 11663.68487 -16.87314 -81.19570 -74.94517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.6634138 -16.9149675 -19.4783048 2.2824545 -1.7089642 3.9277670
in kB -14.1285349 -11.0316736 -12.7034415 1.4885807 -1.1145594 2.5616274
external PRESSURE = -12.6212167 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.485E+02 -.134E+02 -.769E+02 0.521E+02 0.145E+02 0.792E+02 -.356E+01 -.113E+01 -.226E+01 0.104E-02 -.105E-02 0.238E-02
-.552E+02 0.704E+02 -.958E+02 0.558E+02 -.710E+02 0.964E+02 -.528E+00 0.648E+00 -.577E+00 0.136E-02 0.102E-03 0.259E-02
-.516E+02 -.257E+02 -.183E+02 0.523E+02 0.267E+02 0.181E+02 -.612E+00 -.105E+01 0.215E+00 0.142E-02 -.611E-03 0.225E-02
-.299E+02 -.354E+01 -.342E+01 0.334E+02 0.439E+01 0.605E+01 -.356E+01 -.853E+00 -.263E+01 0.149E-02 0.286E-03 0.402E-03
-.542E+02 -.760E+02 -.472E+01 0.544E+02 0.794E+02 0.307E+01 -.166E+00 -.337E+01 0.166E+01 0.414E-03 -.198E-02 0.181E-02
-.591E+02 -.857E+01 0.211E+01 0.586E+02 0.906E+01 -.324E+01 0.533E+00 -.490E+00 0.113E+01 -.122E-03 -.166E-02 0.149E-02
-.395E+02 0.109E+03 -.437E+02 0.391E+02 -.110E+03 0.435E+02 0.453E+00 0.108E+01 0.272E+00 -.100E-03 -.770E-03 0.133E-02
-.354E+02 0.149E+03 -.125E+03 0.352E+02 -.152E+03 0.126E+03 0.256E+00 0.292E+01 -.117E+01 0.893E-03 0.787E-03 0.151E-02
-.914E+01 0.696E+02 0.269E+02 0.659E+01 -.704E+02 -.304E+02 0.253E+01 0.785E+00 0.345E+01 -.197E-03 -.808E-03 0.888E-03
-.438E+02 0.225E+02 0.225E+02 0.409E+02 -.244E+02 -.254E+02 0.289E+01 0.193E+01 0.286E+01 0.142E-03 -.134E-02 0.169E-02
-.337E+02 0.231E+02 0.843E+01 0.350E+02 -.206E+02 -.289E+01 -.133E+01 -.250E+01 -.554E+01 0.373E-03 0.500E-03 0.689E-03
-.978E+02 -.438E+02 0.116E+03 0.993E+02 0.445E+02 -.118E+03 -.152E+01 -.679E+00 0.128E+01 -.906E-04 0.660E-03 0.463E-03
-.617E+02 -.903E+02 0.926E+02 0.636E+02 0.918E+02 -.932E+02 -.195E+01 -.145E+01 0.603E+00 0.407E-03 0.123E-02 0.290E-03
0.363E+02 -.348E+01 0.101E+03 -.364E+02 0.249E+00 -.108E+03 0.111E+00 0.322E+01 0.674E+01 0.807E-03 0.944E-03 0.519E-03
0.148E+03 0.609E+02 -.538E+01 -.149E+03 -.615E+02 0.644E+01 0.134E+01 0.606E+00 -.105E+01 0.171E-02 0.108E-02 -.779E-03
0.129E+03 0.997E+02 0.411E+01 -.130E+03 -.101E+03 -.409E+01 0.145E+01 0.891E+00 -.104E-01 0.943E-03 0.116E-03 -.573E-03
-.133E+02 -.721E+02 0.709E+02 0.170E+02 0.787E+02 -.692E+02 -.362E+01 -.654E+01 -.168E+01 0.718E-03 -.304E-03 -.196E-02
-.104E+03 0.104E+02 0.628E+02 0.106E+03 -.120E+02 -.631E+02 -.194E+01 0.161E+01 0.269E+00 -.927E-03 -.184E-03 -.210E-02
-.140E+03 -.164E+02 0.237E+02 0.142E+03 0.159E+02 -.241E+02 -.225E+01 0.398E+00 0.329E+00 -.834E-03 0.105E-02 -.753E-03
-.254E+02 -.264E+01 0.363E+02 0.229E+02 -.271E+01 -.394E+02 0.255E+01 0.534E+01 0.315E+01 -.889E-03 0.531E-03 -.475E-03
0.633E+02 -.843E+02 0.126E+02 -.648E+02 0.851E+02 -.119E+02 0.143E+01 -.836E+00 -.723E+00 0.143E-02 0.177E-02 -.729E-03
0.927E+02 -.606E+02 0.640E+02 -.947E+02 0.607E+02 -.641E+02 0.199E+01 -.436E-01 0.590E-01 0.130E-02 0.552E-03 -.199E-02
-.344E+02 -.163E+02 -.260E+02 0.353E+02 0.199E+02 0.283E+02 -.926E+00 -.353E+01 -.232E+01 -.113E-02 0.267E-03 0.133E-02
-.433E+02 0.292E+02 -.466E+02 0.443E+02 -.291E+02 0.475E+02 -.962E+00 -.230E-01 -.906E+00 -.151E-02 -.159E-02 0.104E-03
0.352E+02 -.469E+02 -.111E+02 -.357E+02 0.480E+02 0.114E+02 0.474E+00 -.109E+01 -.336E+00 -.193E-03 -.127E-02 0.150E-04
-.285E+02 -.314E+02 -.226E+02 0.300E+02 0.343E+02 0.256E+02 -.156E+01 -.296E+01 -.296E+01 -.840E-03 0.279E-03 -.732E-04
0.107E+03 -.648E+02 -.283E+01 -.109E+03 0.666E+02 0.156E+01 0.231E+01 -.179E+01 0.126E+01 0.745E-03 -.293E-03 -.299E-03
0.987E+02 -.194E+02 -.288E+02 -.996E+02 0.194E+02 0.280E+02 0.905E+00 -.469E-03 0.762E+00 -.371E-03 0.200E-03 -.818E-03
0.287E+02 0.531E+02 -.658E+02 -.283E+02 -.543E+02 0.656E+02 -.385E+00 0.125E+01 0.126E+00 -.139E-02 0.141E-05 -.543E-03
-.478E+02 0.837E+02 -.774E+02 0.503E+02 -.859E+02 0.791E+02 -.246E+01 0.215E+01 -.166E+01 -.222E-02 -.145E-02 -.456E-03
0.827E+02 0.264E+02 -.408E+02 -.848E+02 -.294E+02 0.384E+02 0.205E+01 0.298E+01 0.248E+01 -.664E-03 -.122E-02 -.288E-03
0.645E+02 0.175E+02 -.498E+02 -.657E+02 -.212E+02 0.481E+02 0.125E+01 0.374E+01 0.173E+01 -.144E-02 -.217E-03 -.193E-02
0.790E+02 -.552E+02 -.585E+02 -.748E+02 0.607E+02 0.593E+02 -.419E+01 -.546E+01 -.862E+00 -.171E-02 -.191E-02 -.148E-04
0.263E+02 0.602E+02 -.141E+03 -.259E+02 -.616E+02 0.144E+03 -.416E+00 0.133E+01 -.251E+01 -.840E-03 -.238E-02 0.201E-02
-.403E+02 0.550E+02 -.125E+03 0.413E+02 -.555E+02 0.127E+03 -.106E+01 0.480E+00 -.147E+01 -.359E-03 -.284E-02 0.302E-02
0.708E+02 0.118E+02 -.250E+01 -.762E+02 -.165E+02 0.227E+01 0.540E+01 0.467E+01 0.226E+00 -.696E-03 0.320E-03 -.628E-03
0.117E+03 -.865E+02 0.777E+02 -.117E+03 0.891E+02 -.799E+02 0.627E+00 -.260E+01 0.215E+01 -.256E-02 0.228E-04 -.215E-02
0.135E+03 -.807E+02 0.657E+02 -.136E+03 0.816E+02 -.677E+02 0.106E+01 -.968E+00 0.204E+01 -.234E-02 -.272E-03 -.209E-02
-.428E+02 -.825E+01 -.546E+02 0.445E+02 0.105E+02 0.610E+02 -.170E+01 -.221E+01 -.639E+01 0.149E-02 0.255E-03 0.132E-02
-.163E+03 0.325E+01 0.280E+01 0.165E+03 -.389E+01 -.392E+01 -.200E+01 0.638E+00 0.116E+01 0.202E-02 0.320E-03 0.828E-03
-.189E+03 -.176E+02 -.241E+02 0.192E+03 0.172E+02 0.242E+02 -.218E+01 0.378E+00 -.126E+00 0.243E-02 0.862E-03 0.209E-02
-.769E+02 -.294E+02 0.196E+02 0.762E+02 0.284E+02 -.262E+02 0.698E+00 0.986E+00 0.649E+01 0.646E-03 0.287E-03 0.124E-02
0.807E+02 -.502E+02 -.402E+02 -.821E+02 0.507E+02 0.408E+02 0.139E+01 -.493E+00 -.656E+00 -.473E-03 0.168E-03 0.261E-02
0.129E+03 -.997E+01 -.155E+02 -.132E+03 0.102E+02 0.153E+02 0.211E+01 -.249E+00 0.329E+00 -.107E-02 0.251E-03 0.252E-02
-.292E+02 -.769E+01 -.352E+02 0.290E+02 0.968E+01 0.391E+02 0.264E+00 -.199E+01 -.388E+01 -.133E-02 -.878E-03 0.132E-03
0.485E+02 0.301E+02 0.828E+01 -.493E+02 -.304E+02 -.730E+01 0.842E+00 0.298E+00 -.979E+00 0.349E-03 -.342E-03 -.183E-02
-.522E+02 -.606E+02 0.579E+02 0.528E+02 0.616E+02 -.574E+02 -.627E+00 -.978E+00 -.458E+00 0.181E-02 0.311E-03 -.136E-02
-.408E+02 -.480E+02 0.122E+02 0.401E+02 0.487E+02 -.813E+01 0.747E+00 -.699E+00 -.409E+01 0.235E-02 0.111E-02 0.285E-03
-.103E+03 -.784E+02 0.987E+02 0.105E+03 0.802E+02 -.989E+02 -.242E+01 -.184E+01 0.122E+00 0.225E-02 0.591E-03 -.611E-03
-.197E+02 -.172E+02 0.919E+02 0.204E+02 0.171E+02 -.925E+02 -.777E+00 0.671E-01 0.607E+00 0.245E-02 0.137E-02 0.529E-03
0.114E+03 0.453E+02 0.795E+02 -.115E+03 -.460E+02 -.799E+02 0.904E+00 0.690E+00 0.323E+00 0.287E-02 0.967E-03 -.208E-02
0.138E+03 0.834E+02 0.266E+02 -.141E+03 -.857E+02 -.263E+02 0.258E+01 0.225E+01 -.246E+00 0.983E-03 -.338E-03 -.292E-02
0.749E+02 0.297E+02 0.625E+02 -.738E+02 -.309E+02 -.661E+02 -.121E+01 0.116E+01 0.360E+01 0.586E-03 0.880E-03 -.167E-02
-.184E+02 -.442E+02 0.119E+02 0.174E+02 0.476E+02 -.164E+02 0.100E+01 -.341E+01 0.451E+01 0.407E-02 0.241E-02 -.555E-03
0.381E+02 -.161E+02 -.689E+02 -.398E+02 0.178E+02 0.746E+02 0.171E+01 -.173E+01 -.571E+01 0.451E-03 0.178E-02 0.101E-02
0.161E+03 0.210E+02 0.517E+01 -.164E+03 -.217E+02 -.667E+01 0.243E+01 0.735E+00 0.153E+01 -.199E-02 0.882E-03 -.818E-04
0.157E+03 0.156E+02 -.275E+02 -.159E+03 -.162E+02 0.272E+02 0.153E+01 0.608E+00 0.231E+00 -.234E-02 0.115E-02 0.160E-02
-.158E+02 -.384E+02 -.258E+02 0.175E+02 0.366E+02 0.185E+02 -.176E+01 0.179E+01 0.727E+01 0.239E-03 0.119E-02 0.106E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.169E+01 -.709E+00 -.886E+00 -.766E-04 0.134E-02 0.224E-02
-.144E+03 -.398E+02 -.996E+02 0.147E+03 0.395E+02 0.100E+03 -.227E+01 0.274E+00 -.335E+00 0.136E-02 0.831E-03 0.838E-04
0.281E+01 -.253E+02 -.154E+02 -.883E+01 0.287E+02 0.178E+02 0.602E+01 -.343E+01 -.241E+01 -.289E-03 -.128E-02 -.100E-02
0.368E+02 -.372E+02 0.105E+03 -.373E+02 0.377E+02 -.107E+03 0.471E+00 -.559E+00 0.261E+01 -.250E-02 -.111E-02 -.573E-03
0.969E+02 -.618E+02 0.128E+03 -.978E+02 0.627E+02 -.129E+03 0.877E+00 -.928E+00 0.110E+01 -.276E-02 -.183E-02 -.807E-03
0.314E+02 0.406E+02 0.473E+02 -.278E+02 -.445E+02 -.503E+02 -.364E+01 0.387E+01 0.302E+01 -.319E-02 -.118E-02 0.660E-03
-.168E+02 0.501E+02 -.115E+03 0.167E+02 -.499E+02 0.116E+03 0.299E-01 -.209E+00 -.912E+00 -.293E-02 -.322E-03 -.695E-04
-.755E+02 0.539E+02 -.952E+02 0.765E+02 -.547E+02 0.963E+02 -.973E+00 0.783E+00 -.114E+01 -.138E-02 -.759E-03 -.580E-03
0.549E+02 -.188E+01 0.405E+02 -.565E+02 0.467E+01 -.376E+02 0.164E+01 -.270E+01 -.279E+01 -.299E-02 -.289E-02 -.197E-03
0.829E+02 0.513E+02 0.435E+02 -.840E+02 -.519E+02 -.431E+02 0.110E+01 0.560E+00 -.397E+00 0.266E-04 -.282E-02 -.199E-02
-.304E+02 -.232E+02 0.201E+02 0.306E+02 0.242E+02 -.194E+02 -.157E+00 -.958E+00 -.659E+00 -.381E-03 -.152E-02 -.936E-03
0.393E+02 -.105E+02 0.201E+02 -.417E+02 0.122E+02 -.170E+02 0.244E+01 -.176E+01 -.307E+01 -.696E-03 0.297E-03 0.121E-02
-.117E+03 -.447E+02 -.462E+01 0.120E+03 0.468E+02 0.455E+01 -.265E+01 -.211E+01 0.596E-01 -.325E-03 0.563E-03 -.286E-03
-.801E+02 0.189E+02 -.190E+02 0.812E+02 -.186E+02 0.186E+02 -.108E+01 -.262E+00 0.354E+00 0.972E-03 0.716E-03 -.117E-02
0.579E+02 0.928E+02 0.106E+00 -.585E+02 -.936E+02 -.857E+00 0.561E+00 0.766E+00 0.732E+00 0.219E-02 0.106E-03 -.211E-02
0.139E+03 0.972E+02 0.387E+02 -.141E+03 -.990E+02 -.389E+02 0.239E+01 0.177E+01 0.199E+00 0.153E-02 -.183E-02 -.273E-02
-.679E+01 0.759E+02 0.296E+01 0.917E+01 -.781E+02 -.562E+01 -.247E+01 0.226E+01 0.269E+01 0.129E-02 -.891E-03 -.236E-02
-.526E+02 0.449E+02 -.431E+02 0.538E+02 -.478E+02 0.401E+02 -.118E+01 0.288E+01 0.293E+01 0.263E-02 0.867E-03 -.183E-02
-.184E+02 0.127E+01 -.744E+02 0.154E+02 0.405E+01 0.765E+02 0.300E+01 -.531E+01 -.210E+01 0.595E-03 0.161E-02 -.127E-02
0.770E+02 0.656E+02 0.531E+02 -.788E+02 -.672E+02 -.546E+02 0.176E+01 0.163E+01 0.146E+01 0.174E-02 0.829E-03 -.130E-02
0.715E+02 0.627E+02 0.148E+02 -.736E+02 -.636E+02 -.151E+02 0.206E+01 0.806E+00 0.317E+00 0.153E-02 0.203E-02 -.995E-03
-.755E+02 0.328E+02 -.643E+02 0.788E+02 -.394E+02 0.630E+02 -.330E+01 0.657E+01 0.132E+01 0.139E-02 0.403E-02 0.911E-04
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.675E+02 0.145E+03 -.169E+01 -.119E+01 -.874E+00 0.495E-03 0.292E-02 -.275E-04
-.154E+03 -.245E+02 -.147E+03 0.157E+03 0.247E+02 0.148E+03 -.255E+01 -.119E+00 -.147E+01 0.124E-02 0.161E-02 -.633E-03
-.479E+02 -.549E+02 0.333E+02 0.450E+02 0.548E+02 -.372E+02 0.299E+01 0.125E+00 0.389E+01 -.655E-03 -.367E-02 0.771E-03
0.858E+00 -.709E+02 -.457E+02 -.203E+00 0.721E+02 0.477E+02 -.669E+00 -.119E+01 -.200E+01 0.234E-02 -.214E-02 -.487E-03
0.118E+03 0.195E+01 0.135E+02 -.120E+03 -.306E+01 -.128E+02 0.199E+01 0.110E+01 -.750E+00 0.185E-02 -.246E-03 0.466E-04
-.219E+02 0.773E+01 0.832E+02 0.256E+02 -.112E+02 -.796E+02 -.369E+01 0.348E+01 -.361E+01 0.811E-03 -.240E-03 0.868E-04
-.846E+02 -.708E+02 0.156E+03 0.862E+02 0.714E+02 -.158E+03 -.160E+01 -.605E+00 0.141E+01 -.153E-03 -.107E-02 -.178E-02
-.136E+03 -.559E+02 0.691E+02 0.139E+03 0.557E+02 -.692E+02 -.315E+01 0.179E+00 0.110E+00 0.133E-02 -.238E-02 -.123E-02
0.406E+02 -.236E+02 0.553E+02 -.412E+02 0.280E+02 -.577E+02 0.572E+00 -.440E+01 0.249E+01 0.672E-05 0.153E-02 0.441E-04
0.102E+02 -.264E+02 -.194E+02 -.109E+02 0.279E+02 0.194E+02 0.701E+00 -.151E+01 0.412E-01 -.355E-03 0.789E-03 -.336E-04
-.759E+02 0.741E+01 0.111E+03 0.760E+02 -.653E+01 -.112E+03 -.713E-01 -.876E+00 0.139E+01 0.299E-03 0.693E-03 0.177E-03
-.156E+02 -.261E+02 0.963E+02 0.133E+02 0.301E+02 -.979E+02 0.232E+01 -.399E+01 0.158E+01 0.153E-02 0.101E-02 -.111E-02
-.132E+03 0.538E+02 0.166E+03 0.133E+03 -.544E+02 -.169E+03 -.899E+00 0.591E+00 0.295E+01 -.479E-03 0.752E-03 -.231E-03
-.104E+03 0.534E+02 0.796E+02 0.105E+03 -.541E+02 -.803E+02 -.527E+00 0.726E+00 0.716E+00 -.137E-02 0.344E-03 -.545E-03
-.438E+02 -.330E+01 -.803E+02 0.440E+02 0.298E+01 0.811E+02 -.207E+00 0.318E+00 -.838E+00 -.152E-02 -.320E-03 -.123E-02
0.246E+02 -.378E+02 -.135E+03 -.262E+02 0.387E+02 0.138E+03 0.161E+01 -.874E+00 -.267E+01 -.954E-03 -.642E-03 -.718E-03
-.175E+02 0.208E+02 -.453E+02 0.197E+02 -.244E+02 0.464E+02 -.225E+01 0.361E+01 -.111E+01 -.144E-02 -.186E-03 -.211E-02
-.276E+02 0.704E+02 0.355E+02 0.302E+02 -.734E+02 -.331E+02 -.252E+01 0.302E+01 -.235E+01 -.108E-02 0.614E-03 0.143E-03
0.401E+02 -.328E+02 0.619E+02 -.433E+02 0.377E+02 -.642E+02 0.316E+01 -.489E+01 0.234E+01 -.239E-02 0.886E-03 -.808E-04
0.658E+02 0.829E+02 0.156E+03 -.664E+02 -.846E+02 -.157E+03 0.610E+00 0.162E+01 0.111E+01 -.116E-02 0.279E-02 0.310E-02
0.832E+02 0.478E+02 0.161E+03 -.842E+02 -.487E+02 -.162E+03 0.986E+00 0.840E+00 0.172E+01 -.178E-02 0.461E-02 0.302E-02
0.184E+02 0.140E+02 0.303E+02 -.141E+02 -.195E+02 -.290E+02 -.432E+01 0.549E+01 -.133E+01 -.574E-02 0.580E-02 -.413E-03
-.888E+01 -.110E+03 -.657E+02 0.919E+01 0.112E+03 0.670E+02 -.307E+00 -.189E+01 -.126E+01 -.536E-02 -.167E-03 -.420E-02
-.450E+02 -.957E+02 -.714E+02 0.459E+02 0.964E+02 0.727E+02 -.909E+00 -.686E+00 -.135E+01 -.363E-02 -.847E-03 -.296E-02
0.632E+02 -.387E+01 0.317E+02 -.672E+02 0.579E+01 -.382E+02 0.406E+01 -.194E+01 0.648E+01 0.235E-03 -.573E-03 0.491E-02
0.113E+03 -.475E+02 -.872E+02 -.114E+03 0.485E+02 0.891E+02 0.187E+01 -.980E+00 -.188E+01 0.559E-02 -.351E-02 0.129E-02
0.109E+03 -.732E+02 -.423E+02 -.110E+03 0.739E+02 0.420E+02 0.987E+00 -.698E+00 0.324E+00 0.496E-02 -.248E-02 0.981E-03
0.454E+02 -.437E+02 0.307E+02 -.467E+02 0.445E+02 -.325E+02 0.127E+01 -.833E+00 0.174E+01 0.288E-02 -.143E-02 0.275E-02
-.279E+02 0.443E+02 0.588E+02 0.276E+02 -.441E+02 -.599E+02 0.317E+00 -.225E+00 0.109E+01 -.294E-02 0.192E-02 0.399E-02
-.618E+02 0.708E+02 0.539E+02 0.628E+02 -.713E+02 -.552E+02 -.106E+01 0.442E+00 0.122E+01 -.399E-02 0.191E-02 0.625E-02
0.109E+03 0.517E+01 0.641E+02 -.114E+03 -.500E+01 -.656E+02 0.487E+01 -.169E+00 0.153E+01 -.242E-03 -.998E-03 0.349E-03
-.130E+03 0.352E+02 -.880E+01 0.139E+03 -.363E+02 0.773E+01 -.833E+01 0.116E+01 0.107E+01 -.615E-03 -.888E-03 0.167E-02
-.403E+02 0.387E+02 0.496E+02 0.421E+02 -.403E+02 -.526E+02 -.177E+01 0.162E+01 0.303E+01 -.307E-03 -.222E-03 0.186E-02
0.826E+02 -.727E+02 -.120E+03 -.837E+02 0.753E+02 0.124E+03 0.111E+01 -.254E+01 -.473E+01 -.186E-02 -.162E-02 -.171E-02
-.973E+02 -.135E+02 0.725E+02 0.101E+03 0.124E+02 -.749E+02 -.356E+01 0.108E+01 0.232E+01 0.965E-03 0.812E-03 0.223E-02
0.702E+02 0.191E+01 -.741E+02 -.686E+02 -.338E+01 0.761E+02 -.166E+01 0.144E+01 -.198E+01 0.595E-02 0.363E-02 -.171E-02
0.314E+02 0.629E+02 0.116E+03 -.331E+02 -.647E+02 -.120E+03 0.173E+01 0.175E+01 0.353E+01 -.423E-02 -.164E-02 0.256E-02
-.556E+00 0.211E+02 -.136E+03 0.935E+00 -.216E+02 0.141E+03 -.414E+00 0.461E+00 -.543E+01 0.369E-02 0.181E-02 -.241E-02
0.925E+01 0.882E+02 0.820E+02 -.121E+02 -.949E+02 -.843E+02 0.288E+01 0.674E+01 0.225E+01 0.151E-02 0.222E-02 0.541E-03
0.654E+02 -.287E+02 0.681E+02 -.665E+02 0.294E+02 -.699E+02 0.107E+01 -.642E+00 0.178E+01 -.210E-02 0.153E-02 -.956E-03
0.134E+03 0.966E+01 0.193E+02 -.159E+03 -.249E+02 0.109E+02 0.245E+02 0.152E+02 -.302E+02 0.191E-02 -.111E-02 -.152E-02
0.662E+02 0.173E+03 -.168E+03 -.861E+02 -.223E+03 0.181E+03 0.199E+02 0.497E+02 -.124E+02 -.381E-03 -.105E-02 0.207E-02
0.710E+02 -.186E+03 0.238E+03 -.815E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.350E+02 0.428E-03 -.526E-03 -.287E-02
-.280E+02 0.286E+03 -.141E+03 0.372E+02 -.329E+03 0.176E+03 -.915E+01 0.434E+02 -.344E+02 -.178E-03 -.257E-02 0.207E-02
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.286E+02 -.141E+02 -.534E+02 0.727E+01 0.130E-02 0.221E-02 0.210E-02
-.643E+02 -.232E+02 0.106E+03 0.843E+02 0.353E+02 -.144E+03 -.200E+02 -.121E+02 0.375E+02 0.224E-02 0.143E-02 -.796E-03
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.160E+02 -.533E-02 0.422E-02 0.335E-05
0.160E+03 -.637E+02 0.176E+03 -.198E+03 0.804E+02 -.212E+03 0.381E+02 -.166E+02 0.362E+02 -.281E-02 0.171E-03 -.343E-02
-.117E+03 0.832E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.176E+02 -.324E+02 -.225E-04 -.143E-02 0.105E-02
0.181E+03 -.204E+03 -.987E+02 -.214E+03 0.248E+03 0.895E+02 0.329E+02 -.440E+02 0.917E+01 0.141E-02 -.644E-03 -.267E-02
-.156E+03 -.257E+02 -.143E+03 0.187E+03 0.180E+02 0.171E+03 -.311E+02 0.771E+01 -.280E+02 -.352E-03 0.144E-02 0.182E-02
-.220E+02 0.218E+03 0.110E+02 -.471E+01 -.264E+03 -.211E+02 0.267E+02 0.461E+02 0.100E+02 -.190E-02 0.904E-03 -.578E-03
-.248E+03 -.248E+03 0.180E+03 0.287E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.448E-02 0.144E-02 0.317E-04
0.346E+03 0.131E+03 0.838E+01 -.396E+03 -.151E+03 0.135E+01 0.500E+02 0.200E+02 -.976E+01 -.137E-01 -.216E-02 0.169E-02
-.254E+03 -.987E+02 -.263E+03 0.286E+03 0.102E+03 0.303E+03 -.315E+02 -.375E+01 -.408E+02 0.384E-02 -.494E-02 0.348E-02
-.212E+03 -.571E+02 -.192E+03 0.233E+03 0.836E+02 0.216E+03 -.209E+02 -.264E+02 -.246E+02 0.160E-02 0.287E-02 0.164E-03
0.242E+03 0.232E+03 0.157E+03 -.276E+03 -.277E+03 -.170E+03 0.338E+02 0.443E+02 0.131E+02 0.237E-02 0.274E-02 0.778E-04
-.112E+03 -.680E+02 0.194E+03 0.156E+03 0.933E+02 -.214E+03 -.440E+02 -.253E+02 0.199E+02 0.109E-02 0.233E-02 0.162E-02
0.219E+03 0.159E+03 0.163E+02 -.269E+03 -.178E+03 -.712E+01 0.506E+02 0.186E+02 -.921E+01 -.552E-02 -.348E-02 -.166E-03
-.284E+03 -.184E+03 -.188E+03 0.323E+03 0.222E+03 0.204E+03 -.386E+02 -.381E+02 -.158E+02 -.221E-02 -.113E-02 -.324E-02
0.113E+03 -.961E+02 -.959E+02 -.121E+03 0.124E+03 0.129E+03 0.843E+01 -.275E+02 -.331E+02 -.263E-02 -.634E-03 -.213E-02
0.221E+03 0.546E+02 -.135E+03 -.246E+03 -.651E+02 0.180E+03 0.258E+02 0.105E+02 -.453E+02 0.339E-03 0.891E-03 0.101E-02
-.228E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.343E+02 0.258E+02 0.370E+02 0.255E-02 -.289E-03 -.179E-02
0.892E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.374E-02 -.872E-03 -.199E-02
-.120E+02 0.821E+02 0.273E+03 0.191E+02 -.817E+02 -.329E+03 -.708E+01 -.414E+00 0.559E+02 -.972E-03 0.149E-03 0.497E-02
-.106E+02 -.424E+02 0.231E+01 0.108E+02 0.480E+02 -.459E+01 -.228E+00 -.556E+01 0.227E+01 0.198E-03 -.403E-03 0.365E-03
-.428E+01 0.565E+02 -.477E+02 0.375E+01 -.618E+02 0.501E+02 0.520E+00 0.536E+01 -.245E+01 0.386E-03 0.230E-03 0.288E-03
-.423E+02 -.145E+02 0.543E+02 0.458E+02 0.160E+02 -.588E+02 -.341E+01 -.150E+01 0.455E+01 0.409E-04 0.345E-03 0.312E-03
-.245E+02 -.429E+02 0.189E+02 0.284E+02 0.473E+02 -.185E+02 -.382E+01 -.441E+01 -.460E+00 0.220E-03 0.629E-03 -.642E-04
0.610E+02 0.207E+02 -.198E+02 -.646E+02 -.218E+02 0.242E+02 0.362E+01 0.114E+01 -.435E+01 0.280E-03 0.922E-04 -.352E-03
0.566E+02 0.470E+02 -.285E+01 -.606E+02 -.512E+02 0.229E+01 0.394E+01 0.426E+01 0.568E+00 0.136E-03 -.297E-03 -.122E-03
-.352E+02 0.261E+02 0.195E+02 0.388E+02 -.304E+02 -.213E+02 -.361E+01 0.431E+01 0.180E+01 -.139E-03 -.349E-04 -.415E-03
-.641E+02 -.496E+01 -.104E+01 0.700E+02 0.516E+01 0.157E+01 -.586E+01 -.199E+00 -.520E+00 -.295E-03 0.141E-03 -.199E-03
0.293E+02 -.354E+02 -.112E+02 -.326E+02 0.397E+02 0.134E+02 0.337E+01 -.422E+01 -.225E+01 0.279E-03 0.254E-03 -.218E-03
0.444E+02 0.741E+00 0.175E+02 -.502E+02 -.155E+01 -.175E+02 0.579E+01 0.810E+00 0.198E-01 0.823E-04 0.210E-03 -.459E-03
0.402E+02 -.229E+02 0.241E+01 -.443E+02 0.262E+02 -.495E+01 0.417E+01 -.334E+01 0.254E+01 0.374E-03 -.149E-03 -.884E-04
-.241E+02 0.313E+02 -.249E+02 0.283E+02 -.346E+02 0.274E+02 -.428E+01 0.328E+01 -.250E+01 -.611E-03 -.130E-03 -.522E-04
-.274E+01 0.383E+02 -.613E+02 0.287E+01 -.428E+02 0.653E+02 -.140E+00 0.449E+01 -.398E+01 -.527E-04 -.267E-03 0.386E-03
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.599E+02 -.409E+01 0.240E+00 -.413E+01 0.418E-03 -.490E-03 0.948E-03
0.326E+02 -.253E+02 0.333E+02 -.329E+02 0.300E+02 -.370E+02 0.280E+00 -.469E+01 0.371E+01 -.648E-03 0.466E-04 -.307E-03
0.409E+02 -.273E+02 0.348E+02 -.453E+02 0.279E+02 -.387E+02 0.439E+01 -.591E+00 0.391E+01 -.595E-03 -.214E-03 -.433E-03
-.564E+02 0.219E+01 0.156E+02 0.608E+02 -.357E+01 -.193E+02 -.435E+01 0.136E+01 0.369E+01 0.602E-03 0.156E-03 0.226E-03
-.714E+02 -.895E+01 -.119E+02 0.770E+02 0.914E+01 0.136E+02 -.561E+01 -.194E+00 -.167E+01 0.869E-03 0.356E-03 0.505E-03
0.456E+02 -.283E+02 -.235E+02 -.500E+02 0.299E+02 0.271E+02 0.432E+01 -.154E+01 -.357E+01 -.456E-03 -.729E-04 0.530E-03
0.753E+02 -.215E+01 0.929E+01 -.809E+02 0.177E+01 -.110E+02 0.560E+01 0.381E+00 0.166E+01 -.865E-03 0.144E-03 0.523E-03
-.523E+02 -.366E+02 0.301E+02 0.571E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.257E+00 0.446E-03 0.955E-04 -.214E-03
0.485E+02 0.327E+02 -.602E+01 -.532E+02 -.363E+02 0.625E+01 0.468E+01 0.360E+01 -.225E+00 -.186E-03 -.295E-03 -.668E-03
0.659E+02 0.176E+02 0.129E+02 -.701E+02 -.198E+02 -.167E+02 0.418E+01 0.216E+01 0.375E+01 -.101E-02 0.217E-03 -.503E-04
0.657E+02 0.125E+02 -.856E+01 -.713E+02 -.128E+02 0.101E+02 0.558E+01 0.239E+00 -.156E+01 -.108E-02 0.103E-04 0.347E-03
-.624E+02 -.322E+02 -.494E+02 0.664E+02 0.339E+02 0.532E+02 -.405E+01 -.167E+01 -.382E+01 0.495E-03 0.213E-03 0.462E-03
-.711E+02 -.848E+01 -.315E+02 0.769E+02 0.824E+01 0.302E+02 -.576E+01 0.232E+00 0.134E+01 0.931E-03 0.141E-03 -.220E-03
0.115E+02 -.705E+01 0.423E+02 -.107E+02 0.736E+01 -.482E+02 -.764E+00 -.304E+00 0.588E+01 -.461E-03 -.229E-03 -.616E-04
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.385E+01 -.282E+01 0.332E+01 -.704E-03 -.454E-03 -.809E-04
-.174E+01 0.145E+02 -.595E+02 0.127E+01 -.143E+02 0.652E+02 0.466E+00 -.228E+00 -.568E+01 -.689E-03 0.223E-04 0.681E-04
-.374E+02 0.288E+02 -.384E+02 0.414E+02 -.314E+02 0.416E+02 -.398E+01 0.266E+01 -.319E+01 0.127E-03 -.319E-03 0.442E-06
-.407E+02 -.253E+02 -.967E+01 0.455E+02 0.289E+02 0.977E+01 -.474E+01 -.359E+01 -.957E-01 -.371E-04 0.244E-03 -.611E-04
0.558E+02 0.323E+02 0.182E+02 -.606E+02 -.356E+02 -.183E+02 0.486E+01 0.337E+01 0.996E-01 0.400E-03 -.572E-03 -.763E-03
0.415E+02 0.312E+02 0.386E+02 -.447E+02 -.356E+02 -.410E+02 0.324E+01 0.444E+01 0.243E+01 0.152E-03 0.106E-03 -.336E-03
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.296E+02 -.122E+02 0.589E+01 0.337E-01 0.828E+00 0.231E-03 0.385E-03 -.339E-03
-.456E+02 -.332E+02 -.476E+02 0.484E+02 0.374E+02 0.503E+02 -.283E+01 -.426E+01 -.278E+01 0.441E-03 0.711E-03 0.310E-03
-.680E+02 -.696E+01 -.523E+02 0.738E+02 0.630E+01 0.538E+02 -.576E+01 0.667E+00 -.154E+01 0.630E-03 0.240E-03 0.553E-04
0.643E+01 -.261E+02 -.576E+02 -.814E+01 0.277E+02 0.628E+02 0.172E+01 -.166E+01 -.517E+01 0.624E-03 -.399E-03 -.694E-03
0.734E+02 0.116E+02 0.191E-01 -.791E+02 -.124E+02 0.111E+01 0.572E+01 0.801E+00 -.112E+01 -.653E-06 0.135E-03 -.830E-04
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.154E+01 -.248E+01 0.515E+01 0.414E-03 -.153E-03 -.788E-03
-.418E+02 -.184E+02 0.142E+02 0.475E+02 0.195E+02 -.151E+02 -.575E+01 -.110E+01 0.979E+00 0.911E-03 -.435E-03 -.611E-03
-.409E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.686E+02 -.235E+01 0.135E+01 0.524E+01 0.818E-04 0.124E-03 0.201E-05
0.244E+02 -.179E+02 -.570E+02 -.269E+02 0.193E+02 0.623E+02 0.242E+01 -.138E+01 -.522E+01 -.287E-03 -.181E-03 -.252E-03
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.527E-01 0.503E+01 0.301E+01 -.202E-03 0.437E-03 0.539E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.660E+02 0.353E+01 0.630E+00 0.463E+01 -.206E-03 0.111E-02 0.708E-03
-.178E+00 -.461E+02 -.372E+02 0.771E-01 0.512E+02 0.401E+02 0.104E+00 -.506E+01 -.295E+01 -.123E-02 -.671E-03 -.104E-02
-.278E+02 -.339E+02 -.468E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.498E+00 -.476E+01 -.510E-03 -.252E-03 -.550E-03
0.382E+02 -.159E+02 -.447E+02 -.403E+02 0.172E+02 0.500E+02 0.211E+01 -.136E+01 -.534E+01 0.107E-02 -.585E-03 -.429E-03
0.442E+02 -.292E+02 -.178E+02 -.491E+02 0.323E+02 0.183E+02 0.485E+01 -.308E+01 -.423E+00 0.788E-03 -.299E-03 0.324E-03
-.145E+02 0.259E+02 0.249E+02 0.167E+02 -.274E+02 -.300E+02 -.222E+01 0.150E+01 0.506E+01 -.337E-03 0.397E-03 0.430E-03
-.401E+02 0.357E+02 0.209E+02 0.451E+02 -.386E+02 -.214E+02 -.495E+01 0.291E+01 0.475E+00 -.114E-02 0.504E-03 0.969E-03
0.565E+02 0.248E+01 0.317E+02 -.621E+02 -.431E+01 -.360E+02 0.560E+01 0.183E+01 0.429E+01 -.108E-02 -.372E-03 -.807E-03
0.970E+01 -.183E+02 0.180E+02 -.126E+02 0.201E+02 -.228E+02 0.290E+01 -.182E+01 0.484E+01 0.857E-03 -.418E-03 0.881E-03
-----------------------------------------------------------------------------------------------
0.836E+01 0.486E+01 0.605E+02 0.870E-13 -.973E-12 0.391E-13 -.836E+01 -.492E+01 -.604E+02 -.159E-01 0.115E-01 0.590E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66705 5.99215 11.87040 0.000749 -0.006081 0.007803
0.29848 6.68918 12.46704 -0.007510 -0.005028 0.004225
0.38603 7.96405 11.88899 -0.003609 -0.006880 0.004405
12.84150 8.08086 10.85911 0.005613 -0.000325 0.002919
1.31234 8.90498 12.32495 0.007323 -0.000950 0.008730
2.12770 8.48872 13.37164 0.001704 0.001590 0.002374
2.05331 7.20506 0.46031 0.009610 0.004500 0.014162
1.14242 6.25479 0.01366 0.001474 -0.002019 0.004988
2.90962 7.17210 1.67556 -0.014742 -0.000185 -0.012543
3.02723 9.31686 0.74170 -0.006054 0.014108 -0.008782
3.67673 9.06585 3.10779 -0.005523 0.004200 0.003435
4.61262 10.08817 3.25117 0.006955 0.017180 0.002160
4.69819 10.80034 4.44920 0.002725 -0.002014 -0.009686
3.84290 10.46915 5.49784 -0.003991 -0.010241 -0.005209
2.91215 9.43115 5.36356 -0.013601 -0.013680 -0.003076
2.82998 8.73064 4.17357 -0.016331 -0.003651 0.008708
4.49029 12.26985 7.01604 -0.008491 0.003864 0.009414
5.87834 12.37224 7.04784 0.022142 0.016275 0.003741
6.46038 0.03151 7.62136 -0.003512 -0.021427 -0.008471
5.65189 1.03946 8.14865 0.010952 -0.006676 0.005971
4.25927 0.94397 8.07210 -0.019642 -0.001377 0.001506
3.68414 13.29264 7.50236 0.004128 0.028849 0.009103
7.21496 2.06212 9.84073 -0.003787 0.027682 0.006768
7.33471 3.43150 10.41301 -0.004286 0.010757 0.004014
6.37229 4.24528 9.80720 0.003751 0.014581 0.009688
5.68290 3.44902 8.76904 -0.019268 0.011774 -0.010882
6.16806 5.57536 10.16277 -0.004532 -0.000630 -0.013016
7.04477 6.05897 11.12632 0.013106 -0.004776 0.001236
8.02622 5.25265 11.70790 0.010917 -0.009398 0.000053
8.19615 3.90817 11.39520 0.004992 0.017227 0.011002
8.88222 6.10640 12.56007 0.023429 -0.019781 0.014175
7.23986 7.45189 11.61164 0.001674 0.012585 -0.005491
9.30920 8.56315 12.55471 0.008373 0.011367 -0.006984
10.31624 8.50342 0.05444 -0.005414 -0.017948 0.008680
11.30855 9.47447 0.08260 0.008111 0.010197 0.000483
11.27967 10.53074 12.64658 0.003207 -0.007155 -0.001816
10.24138 10.63597 11.72105 0.002167 0.008478 -0.007698
9.25854 9.65204 11.66948 -0.000075 -0.001658 -0.007958
12.64340 11.97027 0.42314 -0.000731 0.004681 0.007814
0.44480 12.10394 0.79800 0.032526 0.003969 0.040488
0.76439 12.50247 2.10291 -0.006363 -0.011641 -0.027719
13.27333 12.80119 2.99668 0.001013 -0.000096 -0.009618
11.93955 12.77583 2.56671 -0.026064 -0.002653 -0.014266
11.62028 12.34765 1.29408 -0.012229 0.010786 0.044498
12.61989 12.31962 5.28963 0.003075 0.007684 0.007748
12.67462 13.03348 6.57011 0.006832 0.006732 0.006161
0.19249 0.48083 6.50579 -0.001115 -0.000475 0.021299
0.67500 0.53315 5.08153 0.002235 -0.001662 0.007045
0.61277 1.16957 7.64093 0.007278 -0.006049 -0.006420
13.38220 0.96524 8.79061 -0.001723 -0.014507 -0.024356
12.21714 0.20303 8.76512 0.006741 -0.011604 -0.013471
11.85053 12.89319 7.67459 -0.010555 -0.003303 0.023319
11.52173 0.30957 10.05889 -0.097185 -0.035818 0.035358
0.04612 1.49203 10.20402 0.026375 -0.029166 0.007916
11.98365 1.47394 12.21738 0.006987 0.009788 0.000234
10.63349 1.48716 12.61510 -0.006942 0.012465 0.026962
10.26796 1.93174 0.41473 0.011231 -0.008146 -0.046675
11.23781 2.39726 1.30349 -0.008447 -0.001500 -0.014601
12.58309 2.36314 0.92927 0.036512 0.002303 -0.017597
12.95660 1.89369 13.14308 -0.000915 0.009561 0.026082
9.83503 3.38685 3.06172 -0.004827 0.009333 0.020586
8.88412 4.03021 2.26171 0.012969 -0.009967 -0.013809
7.81519 4.70868 2.85429 -0.016085 0.009184 0.014988
7.68280 4.75138 4.24126 0.013659 -0.001285 -0.018475
8.63067 4.09227 5.03780 -0.010898 0.005226 0.024340
9.69366 3.40976 4.45803 0.001924 -0.001504 -0.012599
5.44044 5.37641 5.40494 0.051083 0.093294 0.037564
5.16307 6.51871 6.35251 0.003428 -0.010879 -0.006621
6.27280 7.37195 6.34458 -0.007443 0.010276 0.022669
7.21906 6.88241 5.31847 0.027898 0.001603 -0.017460
6.41771 8.45129 7.21410 -0.003155 -0.007100 -0.009861
5.34696 8.65959 8.07235 -0.010850 0.009061 0.007261
4.19241 7.87549 8.03044 0.005173 -0.010866 -0.021015
4.06896 6.77231 7.18182 -0.001523 -0.000971 -0.002625
3.18866 8.50043 8.93887 -0.090952 -0.018159 0.027889
5.14606 9.75933 9.04801 -0.010672 -0.040378 -0.033336
3.07721 10.78960 10.01446 0.000570 0.005894 -0.005075
1.71233 10.94288 9.74550 -0.022732 0.000827 -0.013036
1.04138 12.11183 10.09780 0.001705 -0.027803 -0.021380
1.74155 13.19398 10.63713 -0.002987 -0.029418 -0.012589
3.07239 12.99810 11.02310 0.023252 -0.000625 0.004117
3.73204 11.80132 10.73858 -0.009459 0.003876 -0.008792
1.49413 3.64426 10.05541 0.073008 0.005793 0.031612
0.09415 3.06627 10.20741 -0.010616 0.025059 0.001682
12.63682 3.59469 9.21934 -0.026465 -0.005806 -0.003726
13.03347 4.31031 8.14122 -0.003663 0.000123 0.010494
0.90549 4.53318 7.86417 0.012471 0.005948 -0.013351
1.86204 4.18771 8.75672 -0.004614 -0.001364 -0.018463
11.13712 5.87114 7.92978 -0.003717 -0.000226 0.024267
10.92665 6.99674 7.01398 0.006165 0.000291 -0.004962
11.57326 6.71297 5.80212 0.005655 0.003348 -0.003139
12.36546 5.47042 5.99114 -0.005804 0.011915 -0.002696
11.44718 7.53937 4.68756 -0.002899 -0.004900 0.003238
10.68536 8.68432 4.90151 -0.014151 0.005338 -0.005211
10.16084 9.01501 6.15298 -0.006063 -0.002483 -0.002189
10.24002 8.17788 7.25411 -0.005127 0.008068 -0.011496
9.38170 10.26272 6.02835 -0.011696 0.002894 0.016354
10.15069 9.66855 3.92235 0.003321 -0.011813 0.045983
8.65918 11.69531 4.14532 -0.002981 0.004548 0.008014
7.86111 11.58310 3.00232 -0.002468 -0.015377 -0.009466
7.06381 12.65306 2.59293 -0.002680 0.001488 -0.001909
7.06506 0.37029 3.33897 0.004615 -0.016114 -0.006070
7.90759 0.49579 4.44946 -0.003060 0.009984 0.003150
8.70426 12.90700 4.84730 -0.000832 0.002291 0.003718
5.61012 1.72882 1.94552 0.012316 -0.013059 -0.009117
4.42001 2.45442 2.04993 -0.017074 0.010868 0.005877
3.77689 2.86529 0.88467 0.013742 -0.008318 0.008374
4.30218 2.54824 13.09920 -0.013736 0.005143 -0.004372
5.48802 1.81916 13.01856 0.021564 -0.018511 -0.007782
6.16096 1.41653 0.70099 0.006665 -0.009083 -0.022338
12.12729 6.88578 10.95489 0.004796 -0.004742 0.006200
3.41132 8.48998 1.83336 -0.006188 0.001440 0.000111
6.21606 2.14865 8.83582 -0.031240 0.009455 -0.017976
8.44547 7.44409 12.36092 0.007284 0.000234 -0.006659
13.45407 13.01551 4.39523 -0.012344 -0.019310 -0.025417
12.34749 1.05388 10.90318 -0.059405 -0.022526 0.007734
6.75460 5.62851 4.89868 -0.000620 -0.014115 0.003255
3.78716 9.66795 9.47872 -0.031479 -0.001959 -0.001031
12.11122 5.03995 7.33822 0.020011 0.003198 -0.010586
9.35820 10.57837 4.66576 0.002124 0.001841 -0.014341
3.80691 11.09630 6.71831 0.006271 0.005175 -0.000796
12.23893 4.87114 12.11520 0.019198 0.014065 0.009173
12.59661 8.98624 10.07401 0.018077 -0.004630 0.010471
3.11295 6.24109 2.43943 -0.008275 -0.007136 0.004624
3.33684 10.48982 0.60301 -0.016241 -0.016562 -0.009636
12.31364 11.47239 12.64036 -0.013958 -0.024000 -0.032751
7.80042 1.04880 10.17927 0.018899 -0.044608 0.012544
4.82414 3.82516 7.98213 0.014920 -0.002717 0.028546
9.80320 5.74426 13.27507 -0.010731 0.000669 -0.013078
6.52459 8.42020 11.40350 0.012863 0.025674 -0.003421
10.98567 2.77450 2.61459 -0.016287 0.019528 0.021865
12.00821 11.28777 5.04817 -0.015618 -0.012996 -0.011289
1.50585 1.26769 4.57983 0.014587 0.009591 -0.006901
10.40952 13.31844 10.30863 0.124330 0.058033 -0.026103
2.25908 3.71648 11.02483 -0.039850 -0.017611 -0.037427
1.23452 1.00915 10.84063 -0.008644 0.042511 0.020942
4.73923 4.43123 5.11650 -0.050431 -0.099617 -0.040529
8.21557 7.44109 4.87998 -0.008981 0.002872 0.022142
2.04829 8.10066 9.15067 0.074535 0.011563 -0.023753
5.95912 10.59655 9.39035 0.029211 0.057258 0.026035
6.23278 1.43981 3.14724 0.007288 0.001967 0.021537
10.58097 5.66264 9.00683 0.017465 0.000543 0.006818
13.11757 4.90847 5.21459 -0.003221 0.001651 -0.003857
8.82376 10.87944 6.93287 0.000416 -0.011885 -0.005281
10.29341 9.68712 2.71523 0.000526 0.011107 -0.034406
1.35579 9.91223 11.91777 -0.001886 0.014340 -0.008617
1.04777 5.26818 0.46693 -0.001783 -0.014545 0.010259
5.25112 10.35919 2.41348 0.001785 -0.003553 -0.016374
5.40795 11.61983 4.54538 0.009289 -0.001870 -0.006835
2.23195 9.21329 6.18794 0.011076 0.009128 -0.003774
2.08750 7.94110 4.05809 -0.001441 0.006904 0.002022
6.52303 11.56764 6.70141 0.000056 -0.005098 -0.002275
7.54388 0.08778 7.70670 0.014275 0.000086 0.008915
3.63340 1.72517 8.49654 0.002248 0.010448 0.008821
2.60637 13.15119 7.49503 -0.004998 0.004950 0.001136
5.40324 6.19198 9.69344 0.004816 0.013792 -0.000489
8.97674 3.30128 11.85411 -0.003388 -0.007143 0.001168
10.33988 7.69455 0.77660 -0.004116 -0.002186 -0.003461
12.08613 9.42913 0.84395 -0.010938 -0.010287 0.000414
10.19663 11.48504 11.04168 0.006832 -0.000633 -0.003419
8.45379 9.74232 10.94084 0.005393 0.005934 -0.014201
1.24464 11.84681 0.10426 0.001716 -0.010066 -0.019312
1.80672 12.53635 2.42077 0.009557 -0.001056 -0.003882
11.14059 13.06674 3.24849 0.008894 0.002691 -0.000642
10.58046 12.27800 0.97889 -0.006518 0.000812 -0.005300
1.47711 1.83086 7.61031 0.014766 0.003337 0.000578
10.98581 12.22721 7.70550 0.009882 0.008124 -0.002014
9.86539 1.11598 11.93986 -0.002620 -0.010915 -0.017306
9.22041 1.89229 0.70973 -0.022314 -0.003717 -0.001612
13.34472 2.68129 1.64316 -0.015969 0.001176 0.011179
0.47653 1.85624 12.88757 0.003103 -0.001186 0.010454
9.01519 4.06813 1.18349 -0.011775 0.007041 -0.000439
7.09726 5.24142 2.22941 -0.006823 0.005005 -0.011728
8.54129 4.13916 6.12586 0.003200 -0.002826 -0.006367
10.44372 2.90653 5.07053 -0.006412 0.007924 0.001081
7.29307 9.10007 7.22344 0.003916 0.013864 0.004640
3.17267 6.15634 7.16442 -0.002918 -0.013928 -0.011127
1.13533 10.14272 9.28899 0.009903 -0.007584 -0.002596
13.50992 12.13470 9.93806 -0.008886 -0.008594 -0.008848
3.60432 0.32804 11.53805 -0.015328 0.006650 -0.000913
4.77222 11.68298 11.02972 0.000991 0.011515 0.003460
13.29886 3.36742 11.21626 0.007245 -0.003905 0.001778
11.57926 3.42783 9.42184 0.015109 -0.000807 0.006875
1.18057 5.01019 6.92305 -0.009470 0.002802 -0.002772
2.91584 4.40239 8.57771 -0.025319 -0.011994 -0.001158
11.88420 7.29054 3.71998 -0.006538 0.003694 -0.005655
9.78756 8.42291 8.21497 -0.004715 -0.003933 0.014575
7.83977 10.64499 2.44769 -0.005084 0.005026 0.004471
6.40728 12.53738 1.73155 0.007131 -0.006084 0.002973
7.89419 1.43191 5.00402 0.002242 0.002228 -0.000579
9.33726 13.00247 5.72716 -0.000587 0.006254 0.007614
4.02878 2.70216 3.03739 0.008665 -0.000662 0.017396
2.85580 3.44466 0.96104 -0.004056 0.010394 0.014667
5.90803 1.54318 12.05057 -0.008370 0.003924 0.011048
7.09896 0.86868 0.62274 0.005517 -0.003339 -0.001929
11.34069 6.63447 10.34720 0.012829 -0.000294 0.006769
3.78204 2.87368 12.19978 -0.000695 -0.006142 0.007022
-----------------------------------------------------------------------------------
total drift: -0.014321 -0.046837 0.063223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6074399321 eV
energy without entropy= -1428.6565818428 energy(sigma->0) = -1428.62382057
d Force = 0.1242258E-02[-0.104E-02, 0.353E-02] d Energy = 0.1237385E-02 0.487E-05
d Force =-0.2717106E+01[-0.272E+01,-0.271E+01] d Ewald =-0.2717106E+01 0.174E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001237 1 .order -0.001242 -0.003527 0.001043
(g-gl).g = 0.582E-02 g.g = 0.590E-02 gl.gl = 0.841E-02
g(Force) = 0.590E-02 g(Stress)= 0.000E+00 ortho = 0.251E-04
gamma = 0.69284
trial = 0.59620
opt step = 0.46015 (harmonic = 0.46015) maximal distance =0.00128389
next E = -1428.607564 (d E = -0.00136)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8002255E-04 (-0.2441950E-02)
number of electron 692.0000002 magnetization
augmentation part 29.5046261 magnetization
free energy = -0.142860751972E+04 energy without entropy= -0.142865671898E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4278104E-04 (-0.5914137E-04)
number of electron 692.0000002 magnetization
augmentation part 29.5041833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8759
0.8759
free energy = -0.142860756250E+04 energy without entropy= -0.142865670935E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.5023394E-05 (-0.2185237E-05)
number of electron 692.0000002 magnetization
augmentation part 29.5041833 magnetization
free energy = -0.142860755748E+04 energy without entropy= -0.142865672990E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1596 2 -55.2453 3 -55.2636 4 -57.1818 5 -55.1034
6 -55.3090 7 -55.3251 8 -55.2082 9 -57.2461 10 -57.2661
11 -55.3588 12 -54.4405 13 -54.3207 14 -55.8719 15 -54.3757
16 -54.4911 17 -55.6895 18 -54.2705 19 -54.3661 20 -55.4152
21 -54.4199 22 -54.2594 23 -57.4331 24 -55.5431 25 -55.5393
26 -57.4762 27 -55.4437 28 -55.5503 29 -55.5145 30 -55.3648
31 -57.4077 32 -57.4616 33 -55.3372 34 -54.1373 35 -54.0878
36 -55.4478 37 -53.8994 38 -54.1601 39 -55.5925 40 -54.1594
41 -54.3236 42 -55.2719 43 -54.2834 44 -54.1386 45 -57.3191
46 -55.3455 47 -55.4277 48 -57.3136 49 -55.2960 50 -55.5012
51 -55.2699 52 -55.2160 53 -56.9592 54 -57.5172 55 -55.3906
56 -54.2231 57 -54.3076 58 -55.7205 59 -54.1966 60 -54.2895
61 -56.0016 62 -54.4050 63 -54.5800 64 -55.4283 65 -54.6857
66 -54.5305 67 -57.2350 68 -55.4042 69 -55.4050 70 -57.2939
71 -55.2464 72 -55.3495 73 -55.3946 74 -55.3260 75 -57.3338
76 -57.1876 77 -55.3266 78 -54.1863 79 -54.2353 80 -55.7665
81 -54.1525 82 -54.2029 83 -56.4630 84 -55.0476 85 -55.0404
86 -56.0577 87 -55.1968 88 -54.6405 89 -57.8792 90 -55.6098
91 -55.6166 92 -57.7277 93 -55.4249 94 -55.4522 95 -55.4338
96 -55.4120 97 -57.3584 98 -57.3053 99 -55.4638 100 -54.5585
101 -54.4458 102 -55.8779 103 -54.3291 104 -54.5348 105 -55.4787
106 -53.8057 107 -53.8647 108 -53.6714 109 -53.9961 110 -54.0591
111 -70.2854 112 -70.6193 113 -70.9187 114 -70.8792 115 -70.7030
116 -70.5827 117 -70.6065 118 -70.7074 119 -71.1975 120 -70.8069
121 -77.2673 122 -75.8498 123 -75.8227 124 -75.9461 125 -76.0000
126 -76.8738 127 -76.1044 128 -76.1934 129 -76.1455 130 -76.1626
131 -77.3194 132 -76.0976 133 -75.9481 134 -75.5380 135 -75.7625
136 -77.1994 137 -75.8693 138 -76.0243 139 -76.0140 140 -75.8941
141 -77.1409 142 -76.6961 143 -76.4493 144 -76.0701 145 -75.9954
146 -37.9630 147 -38.1141 148 -37.6245 149 -37.6367 150 -37.7547
151 -37.7662 152 -37.4946 153 -37.5163 154 -37.7532 155 -37.6580
156 -38.4141 157 -38.2251 158 -37.2898 159 -37.4223 160 -36.9671
161 -37.2934 162 -37.3511 163 -37.4352 164 -37.5895 165 -37.4522
166 -38.2998 167 -38.1274 168 -37.2634 169 -37.7345 170 -37.4228
171 -37.4508 172 -37.6337 173 -37.7362 174 -38.0396 175 -37.8790
176 -38.1816 177 -38.2699 178 -37.2778 179 -37.6845 180 -37.3806
181 -37.2145 182 -37.8855 183 -38.1150 184 -38.1912 185 -37.7525
186 -38.3383 187 -38.3741 188 -37.7102 189 -37.7541 190 -37.6091
191 -37.8232 192 -36.9002 193 -37.0557 194 -37.3489 195 -37.5866
196 -39.8662 197 -36.8342
E-fermi : -0.4070 XC(G=0): -7.3480 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9875 2.00000
2 -22.6665 2.00000
3 -22.6644 2.00000
4 -22.6283 2.00000
5 -22.6269 2.00000
6 -22.5762 2.00000
7 -22.5565 2.00000
8 -22.5373 2.00000
9 -22.4660 2.00000
10 -22.4495 2.00000
11 -22.4025 2.00000
12 -22.3949 2.00000
13 -22.3529 2.00000
14 -22.2884 2.00000
15 -22.2291 2.00000
16 -22.1065 2.00000
17 -22.0893 2.00000
18 -21.9842 2.00000
19 -21.9374 2.00000
20 -21.8929 2.00000
21 -21.8856 2.00000
22 -21.8775 2.00000
23 -21.7902 2.00000
24 -21.7450 2.00000
25 -21.4920 2.00000
26 -20.2749 2.00000
27 -19.9537 2.00000
28 -19.8845 2.00000
29 -19.8726 2.00000
30 -19.7800 2.00000
31 -19.7416 2.00000
32 -19.7241 2.00000
33 -19.6928 2.00000
34 -19.6508 2.00000
35 -19.3849 2.00000
36 -18.1636 2.00000
37 -18.1030 2.00000
38 -17.9782 2.00000
39 -17.9316 2.00000
40 -17.7473 2.00000
41 -17.2845 2.00000
42 -17.1352 2.00000
43 -17.1179 2.00000
44 -16.9789 2.00000
45 -16.9059 2.00000
46 -16.8478 2.00000
47 -16.7682 2.00000
48 -16.6935 2.00000
49 -16.5951 2.00000
50 -16.4093 2.00000
51 -16.0243 2.00000
52 -15.9578 2.00000
53 -15.8637 2.00000
54 -15.7582 2.00000
55 -15.6216 2.00000
56 -15.3679 2.00000
57 -15.2727 2.00000
58 -15.2511 2.00000
59 -15.0665 2.00000
60 -15.0045 2.00000
61 -14.9889 2.00000
62 -14.7858 2.00000
63 -14.7551 2.00000
64 -14.7259 2.00000
65 -14.4272 2.00000
66 -14.3344 2.00000
67 -14.2936 2.00000
68 -14.2198 2.00000
69 -14.1991 2.00000
70 -14.1787 2.00000
71 -14.0873 2.00000
72 -14.0335 2.00000
73 -13.9905 2.00000
74 -13.9706 2.00000
75 -13.9287 2.00000
76 -13.8700 2.00000
77 -13.7190 2.00000
78 -13.6492 2.00000
79 -13.4979 2.00000
80 -13.3922 2.00000
81 -13.0478 2.00000
82 -12.9247 2.00000
83 -12.8818 2.00000
84 -12.7830 2.00000
85 -12.6670 2.00000
86 -12.5593 2.00000
87 -12.5450 2.00000
88 -12.5112 2.00000
89 -12.4539 2.00000
90 -12.2943 2.00000
91 -12.1748 2.00000
92 -12.0029 2.00000
93 -11.9648 2.00000
94 -11.7406 2.00000
95 -11.6976 2.00000
96 -11.6241 2.00000
97 -11.4629 2.00000
98 -11.4529 2.00000
99 -11.3275 2.00000
100 -11.2093 2.00000
101 -11.1736 2.00000
102 -11.0758 2.00000
103 -11.0438 2.00000
104 -10.9942 2.00000
105 -10.9743 2.00000
106 -10.9020 2.00000
107 -10.8366 2.00000
108 -10.6935 2.00000
109 -10.6522 2.00000
110 -10.5756 2.00000
111 -10.5471 2.00000
112 -10.5334 2.00000
113 -10.4256 2.00000
114 -10.3805 2.00000
115 -10.3367 2.00000
116 -10.2713 2.00000
117 -10.2687 2.00000
118 -10.2048 2.00000
119 -10.1883 2.00000
120 -10.1041 2.00000
121 -10.0588 2.00000
122 -10.0082 2.00000
123 -9.9234 2.00000
124 -9.8046 2.00000
125 -9.7166 2.00000
126 -9.5744 2.00000
127 -9.4757 2.00000
128 -9.4255 2.00000
129 -9.3356 2.00000
130 -9.2238 2.00000
131 -9.1784 2.00000
132 -9.1204 2.00000
133 -9.0990 2.00000
134 -9.0458 2.00000
135 -8.9526 2.00000
136 -8.8642 2.00000
137 -8.8209 2.00000
138 -8.8032 2.00000
139 -8.7924 2.00000
140 -8.7102 2.00000
141 -8.6969 2.00000
142 -8.4693 2.00000
143 -8.4059 2.00000
144 -8.3475 2.00000
145 -8.2874 2.00000
146 -8.1420 2.00000
147 -8.1074 2.00000
148 -8.0786 2.00000
149 -8.0091 2.00000
150 -7.9026 2.00000
151 -7.8603 2.00000
152 -7.8433 2.00000
153 -7.7944 2.00000
154 -7.7837 2.00000
155 -7.7116 2.00000
156 -7.6686 2.00000
157 -7.6255 2.00000
158 -7.5733 2.00000
159 -7.5270 2.00000
160 -7.4225 2.00000
161 -7.3902 2.00000
162 -7.3428 2.00000
163 -7.2945 2.00000
164 -7.2146 2.00000
165 -7.1965 2.00000
166 -7.1598 2.00000
167 -7.1400 2.00000
168 -7.1244 2.00000
169 -7.1156 2.00000
170 -7.0997 2.00000
171 -7.0554 2.00000
172 -7.0327 2.00000
173 -7.0246 2.00000
174 -7.0036 2.00000
175 -6.9626 2.00000
176 -6.9358 2.00000
177 -6.9130 2.00000
178 -6.8884 2.00000
179 -6.8552 2.00000
180 -6.8215 2.00000
181 -6.8118 2.00000
182 -6.7954 2.00000
183 -6.7499 2.00000
184 -6.7394 2.00000
185 -6.6903 2.00000
186 -6.6865 2.00000
187 -6.6627 2.00000
188 -6.6374 2.00000
189 -6.5899 2.00000
190 -6.5722 2.00000
191 -6.5244 2.00000
192 -6.4791 2.00000
193 -6.4602 2.00000
194 -6.4415 2.00000
195 -6.3981 2.00000
196 -6.3831 2.00000
197 -6.3773 2.00000
198 -6.3552 2.00000
199 -6.3348 2.00000
200 -6.2935 2.00000
201 -6.2710 2.00000
202 -6.2301 2.00000
203 -6.1978 2.00000
204 -6.1832 2.00000
205 -6.1455 2.00000
206 -6.1272 2.00000
207 -6.1041 2.00000
208 -6.0977 2.00000
209 -6.0526 2.00000
210 -6.0252 2.00000
211 -6.0059 2.00000
212 -5.9937 2.00000
213 -5.9520 2.00000
214 -5.9451 2.00000
215 -5.9202 2.00000
216 -5.9054 2.00000
217 -5.8912 2.00000
218 -5.8698 2.00000
219 -5.8511 2.00000
220 -5.8267 2.00000
221 -5.7997 2.00000
222 -5.7685 2.00000
223 -5.7578 2.00000
224 -5.7137 2.00000
225 -5.6949 2.00000
226 -5.6826 2.00000
227 -5.6391 2.00000
228 -5.6196 2.00000
229 -5.5759 2.00000
230 -5.5519 2.00000
231 -5.5332 2.00000
232 -5.5220 2.00000
233 -5.5174 2.00000
234 -5.4619 2.00000
235 -5.4500 2.00000
236 -5.3993 2.00000
237 -5.3802 2.00000
238 -5.3578 2.00000
239 -5.3290 2.00000
240 -5.3084 2.00000
241 -5.2838 2.00000
242 -5.2554 2.00000
243 -5.2416 2.00000
244 -5.2126 2.00000
245 -5.1905 2.00000
246 -5.1808 2.00000
247 -5.1179 2.00000
248 -5.1041 2.00000
249 -5.0962 2.00000
250 -5.0782 2.00000
251 -5.0568 2.00000
252 -5.0135 2.00000
253 -4.9820 2.00000
254 -4.9674 2.00000
255 -4.9388 2.00000
256 -4.9207 2.00000
257 -4.8536 2.00000
258 -4.8432 2.00000
259 -4.8186 2.00000
260 -4.7853 2.00000
261 -4.7698 2.00000
262 -4.7406 2.00000
263 -4.6965 2.00000
264 -4.6439 2.00000
265 -4.6297 2.00000
266 -4.5631 2.00000
267 -4.4923 2.00000
268 -4.4016 2.00000
269 -4.3441 2.00000
270 -4.3184 2.00000
271 -4.2945 2.00000
272 -4.1498 2.00000
273 -4.1456 2.00000
274 -4.1135 2.00000
275 -4.0829 2.00000
276 -3.9963 2.00000
277 -3.9925 2.00000
278 -3.8716 2.00000
279 -3.8170 2.00000
280 -3.7135 2.00000
281 -3.6065 2.00000
282 -3.5645 2.00000
283 -3.4525 2.00000
284 -3.4457 2.00000
285 -3.4283 2.00000
286 -3.4075 2.00000
287 -3.2719 2.00000
288 -3.1367 2.00000
289 -3.0656 2.00000
290 -2.9889 2.00000
291 -2.9318 2.00000
292 -2.9030 2.00000
293 -2.8727 2.00000
294 -2.8686 2.00000
295 -2.8497 2.00000
296 -2.8122 2.00000
297 -2.7860 2.00000
298 -2.7574 2.00000
299 -2.7448 2.00000
300 -2.6832 2.00000
301 -2.6362 2.00000
302 -2.6303 2.00000
303 -2.6032 2.00000
304 -2.5634 2.00000
305 -2.5180 2.00000
306 -2.4932 2.00000
307 -2.4759 2.00000
308 -2.3934 2.00000
309 -2.3793 2.00000
310 -2.3737 2.00000
311 -2.3587 2.00000
312 -2.3244 2.00000
313 -2.3005 2.00000
314 -2.2940 2.00000
315 -2.2395 2.00000
316 -2.2244 2.00000
317 -2.1891 2.00000
318 -2.0774 2.00000
319 -1.9909 2.00000
320 -1.9397 2.00000
321 -1.8999 2.00000
322 -1.8616 2.00000
323 -1.8507 2.00000
324 -1.8195 2.00000
325 -1.8075 2.00000
326 -1.7952 2.00000
327 -1.7766 2.00000
328 -1.7458 2.00000
329 -1.6898 2.00000
330 -1.6485 2.00000
331 -1.6435 2.00000
332 -1.5657 2.00000
333 -1.5550 2.00000
334 -1.5089 2.00000
335 -1.5000 2.00000
336 -1.4737 2.00000
337 -1.4583 2.00000
338 -1.4156 2.00000
339 -1.3958 2.00000
340 -1.3218 2.00000
341 -1.2141 2.00000
342 -0.9015 2.00262
343 -0.7293 2.04507
344 -0.6583 2.07062
345 -0.5652 1.97561
346 -0.5432 1.90608
347 0.4913 -0.00000
348 0.5900 -0.00000
349 0.7893 -0.00000
350 0.8458 -0.00000
351 1.0186 -0.00000
352 1.1472 -0.00000
353 1.6016 -0.00000
354 1.6178 -0.00000
355 1.7686 -0.00000
356 1.7927 -0.00000
357 1.8465 -0.00000
358 1.9111 -0.00000
359 1.9262 -0.00000
360 2.1161 -0.00000
361 2.1743 -0.00000
362 2.6758 -0.00000
363 2.9155 -0.00000
364 3.0117 -0.00000
365 3.0236 -0.00000
366 3.0763 -0.00000
367 3.1645 -0.00000
368 3.1920 -0.00000
369 3.2217 -0.00000
370 3.3016 -0.00000
371 3.3151 -0.00000
372 3.3550 -0.00000
373 3.3793 -0.00000
374 3.4752 -0.00000
375 3.5448 -0.00000
376 3.5478 -0.00000
377 3.5864 -0.00000
378 3.6098 -0.00000
379 3.6865 -0.00000
380 3.7734 -0.00000
381 3.8127 -0.00000
382 3.9880 -0.00000
383 4.0687 -0.00000
384 4.1689 -0.00000
385 4.3949 -0.00000
386 4.5588 -0.00000
387 4.5929 -0.00000
388 4.6246 -0.00000
389 4.6473 -0.00000
390 4.6651 -0.00000
391 4.7206 -0.00000
392 4.7575 -0.00000
393 4.7967 -0.00000
394 4.8188 -0.00000
395 4.8672 -0.00000
396 4.9341 0.00000
397 4.9521 0.00000
398 4.9793 0.00000
399 5.0030 0.00000
400 5.0246 0.00000
401 5.0393 0.00000
402 5.0869 0.00000
403 5.0994 0.00000
404 5.1314 0.00000
405 5.2145 0.00000
406 5.2397 0.00000
407 5.3650 0.00000
408 5.4144 0.00000
409 5.4599 0.00000
410 5.5272 0.00000
411 5.6008 0.00000
412 5.6611 0.00000
413 5.7005 0.00000
414 5.7960 0.00000
415 5.8721 0.00000
416 5.9395 0.00000
417 5.9811 0.00000
418 6.0785 0.00000
419 6.1452 0.00000
420 6.1670 0.00000
421 6.2096 0.00000
422 6.2709 0.00000
423 6.3208 0.00000
424 6.3557 0.00000
425 6.3610 0.00000
426 6.4256 0.00000
427 6.5073 0.00000
428 6.5581 0.00000
429 6.5902 0.00000
430 6.6668 0.00000
431 6.6961 0.00000
432 6.7136 0.00000
433 6.7271 0.00000
434 6.7723 0.00000
435 6.7871 0.00000
436 6.8473 0.00000
437 6.8782 0.00000
438 6.9088 0.00000
439 6.9309 0.00000
440 6.9904 0.00000
441 6.9992 0.00000
442 7.0295 0.00000
443 7.0734 0.00000
444 7.1247 0.00000
445 7.1372 0.00000
446 7.1706 0.00000
447 7.1904 0.00000
448 7.2214 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.585 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.112 -4.350 -0.451 -0.032 -0.318 -0.105 -0.003 -0.071
-4.350 2.228 0.285 0.053 0.243 0.067 0.003 0.046
-0.451 0.285 1.883 -0.201 0.248 0.203 -0.039 0.035
-0.032 0.053 -0.201 1.396 0.207 -0.039 0.118 0.027
-0.318 0.243 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3750.26721 102.49551 -2963.13193 -204.63146 2267.99526 1114.63067
Hartree 6026.45816 9680.65284 6541.06075 -325.00380 1159.78526 206.02322
E(xc) -2772.16554 -2774.28377 -2772.04477 0.97931 5.80259 4.87218
Local -10903.13676-18507.39293-12267.99712 556.33763 -3356.37621 -1241.74594
n-local -1259.78677 -1258.56061 -1257.67213 -8.15776 -0.00103 -5.13606
augment 137.03305 139.41440 140.85657 -0.37286 2.27512 0.26370
Kinetic 11604.25844 11705.00179 11663.73403 -16.84146 -81.20585 -74.98544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7922477 -16.8583800 -19.3802028 2.3096095 -1.7248543 3.9223263
in kB -14.2125584 -10.9947681 -12.6394610 1.5062907 -1.1249226 2.5580790
external PRESSURE = -12.6155958 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.486E+02 -.134E+02 -.769E+02 0.521E+02 0.145E+02 0.792E+02 -.356E+01 -.113E+01 -.226E+01 0.122E-02 0.827E-03 0.160E-02
-.552E+02 0.704E+02 -.958E+02 0.558E+02 -.710E+02 0.964E+02 -.527E+00 0.650E+00 -.576E+00 0.118E-03 0.656E-03 0.130E-02
-.517E+02 -.257E+02 -.183E+02 0.523E+02 0.268E+02 0.181E+02 -.611E+00 -.105E+01 0.216E+00 0.555E-03 0.119E-02 0.776E-03
-.299E+02 -.354E+01 -.342E+01 0.335E+02 0.439E+01 0.606E+01 -.356E+01 -.852E+00 -.263E+01 0.215E-02 0.101E-02 0.108E-02
-.542E+02 -.760E+02 -.473E+01 0.544E+02 0.794E+02 0.308E+01 -.165E+00 -.337E+01 0.166E+01 -.112E-02 -.530E-03 -.218E-03
-.591E+02 -.859E+01 0.209E+01 0.586E+02 0.908E+01 -.322E+01 0.533E+00 -.492E+00 0.113E+01 -.112E-02 0.149E-03 0.551E-04
-.395E+02 0.109E+03 -.437E+02 0.390E+02 -.110E+03 0.435E+02 0.453E+00 0.108E+01 0.272E+00 -.154E-02 0.200E-03 -.184E-03
-.354E+02 0.149E+03 -.125E+03 0.352E+02 -.152E+03 0.126E+03 0.256E+00 0.292E+01 -.117E+01 -.622E-03 0.141E-02 0.366E-04
-.913E+01 0.696E+02 0.269E+02 0.659E+01 -.704E+02 -.304E+02 0.253E+01 0.785E+00 0.345E+01 -.199E-02 0.557E-03 -.907E-03
-.437E+02 0.226E+02 0.225E+02 0.408E+02 -.245E+02 -.254E+02 0.289E+01 0.193E+01 0.286E+01 -.220E-02 -.962E-03 -.833E-03
-.337E+02 0.231E+02 0.842E+01 0.350E+02 -.206E+02 -.287E+01 -.133E+01 -.250E+01 -.554E+01 -.570E-03 0.150E-02 -.116E-03
-.977E+02 -.438E+02 0.116E+03 0.993E+02 0.445E+02 -.118E+03 -.152E+01 -.681E+00 0.128E+01 -.125E-02 -.832E-03 -.111E-02
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.918E+02 -.932E+02 -.195E+01 -.145E+01 0.601E+00 -.641E-03 -.444E-03 0.593E-03
0.363E+02 -.343E+01 0.101E+03 -.364E+02 0.197E+00 -.108E+03 0.113E+00 0.322E+01 0.674E+01 -.114E-02 -.108E-02 0.323E-03
0.148E+03 0.609E+02 -.539E+01 -.149E+03 -.615E+02 0.644E+01 0.134E+01 0.608E+00 -.105E+01 0.967E-03 0.157E-02 -.229E-03
0.129E+03 0.997E+02 0.413E+01 -.130E+03 -.101E+03 -.411E+01 0.146E+01 0.894E+00 -.943E-02 0.434E-04 0.161E-02 -.491E-03
-.134E+02 -.722E+02 0.709E+02 0.170E+02 0.787E+02 -.692E+02 -.362E+01 -.654E+01 -.169E+01 0.368E-03 0.107E-03 -.309E-03
-.104E+03 0.104E+02 0.628E+02 0.106E+03 -.120E+02 -.631E+02 -.194E+01 0.161E+01 0.269E+00 -.188E-02 -.106E-02 -.104E-02
-.140E+03 -.164E+02 0.237E+02 0.142E+03 0.160E+02 -.240E+02 -.225E+01 0.403E+00 0.332E+00 0.932E-03 0.105E-02 0.144E-02
-.254E+02 -.263E+01 0.363E+02 0.228E+02 -.272E+01 -.394E+02 0.255E+01 0.535E+01 0.315E+01 -.933E-03 -.270E-04 0.110E-02
0.633E+02 -.843E+02 0.126E+02 -.648E+02 0.851E+02 -.119E+02 0.144E+01 -.836E+00 -.723E+00 0.165E-02 0.118E-02 0.128E-02
0.927E+02 -.606E+02 0.640E+02 -.947E+02 0.607E+02 -.641E+02 0.199E+01 -.473E-01 0.583E-01 0.526E-03 -.110E-02 -.597E-03
-.344E+02 -.163E+02 -.260E+02 0.353E+02 0.198E+02 0.283E+02 -.924E+00 -.353E+01 -.232E+01 0.381E-03 -.192E-03 0.118E-03
-.433E+02 0.292E+02 -.466E+02 0.443E+02 -.291E+02 0.475E+02 -.960E+00 -.259E-01 -.907E+00 0.133E-02 0.236E-04 0.593E-03
0.353E+02 -.469E+02 -.111E+02 -.357E+02 0.480E+02 0.114E+02 0.475E+00 -.109E+01 -.336E+00 -.660E-04 -.123E-03 -.967E-03
-.285E+02 -.314E+02 -.226E+02 0.301E+02 0.343E+02 0.256E+02 -.156E+01 -.296E+01 -.296E+01 0.155E-03 0.114E-02 0.197E-02
0.107E+03 -.648E+02 -.286E+01 -.109E+03 0.666E+02 0.159E+01 0.231E+01 -.180E+01 0.126E+01 0.135E-02 0.105E-02 -.371E-03
0.987E+02 -.194E+02 -.288E+02 -.996E+02 0.194E+02 0.280E+02 0.902E+00 0.254E-02 0.761E+00 0.536E-03 0.578E-03 -.118E-02
0.286E+02 0.531E+02 -.658E+02 -.282E+02 -.543E+02 0.657E+02 -.387E+00 0.125E+01 0.126E+00 0.126E-02 0.118E-02 0.395E-03
-.478E+02 0.838E+02 -.774E+02 0.503E+02 -.859E+02 0.790E+02 -.247E+01 0.215E+01 -.166E+01 -.239E-03 -.111E-02 -.830E-03
0.828E+02 0.264E+02 -.408E+02 -.848E+02 -.294E+02 0.384E+02 0.205E+01 0.297E+01 0.248E+01 0.333E-03 -.387E-03 -.896E-03
0.644E+02 0.175E+02 -.499E+02 -.657E+02 -.212E+02 0.481E+02 0.125E+01 0.374E+01 0.173E+01 0.151E-02 0.600E-03 -.834E-03
0.790E+02 -.552E+02 -.585E+02 -.748E+02 0.607E+02 0.593E+02 -.419E+01 -.547E+01 -.862E+00 0.934E-03 -.108E-02 -.208E-03
0.263E+02 0.602E+02 -.141E+03 -.259E+02 -.616E+02 0.144E+03 -.416E+00 0.133E+01 -.251E+01 0.437E-03 0.172E-03 -.120E-02
-.403E+02 0.550E+02 -.125E+03 0.414E+02 -.555E+02 0.127E+03 -.106E+01 0.478E+00 -.147E+01 -.803E-03 -.138E-03 -.152E-02
0.708E+02 0.118E+02 -.247E+01 -.761E+02 -.165E+02 0.225E+01 0.540E+01 0.468E+01 0.227E+00 0.444E-03 0.182E-02 -.172E-02
0.117E+03 -.865E+02 0.777E+02 -.117E+03 0.891E+02 -.798E+02 0.626E+00 -.260E+01 0.215E+01 0.194E-02 0.852E-03 -.189E-03
0.135E+03 -.807E+02 0.657E+02 -.136E+03 0.816E+02 -.677E+02 0.106E+01 -.969E+00 0.204E+01 0.160E-02 0.517E-03 -.113E-02
-.429E+02 -.829E+01 -.546E+02 0.446E+02 0.105E+02 0.610E+02 -.170E+01 -.222E+01 -.639E+01 0.128E-02 -.976E-03 -.262E-03
-.163E+03 0.328E+01 0.287E+01 0.165E+03 -.391E+01 -.400E+01 -.201E+01 0.637E+00 0.116E+01 -.399E-02 -.212E-02 -.303E-02
-.189E+03 -.176E+02 -.241E+02 0.192E+03 0.173E+02 0.242E+02 -.218E+01 0.378E+00 -.123E+00 -.170E-02 -.676E-05 0.217E-02
-.768E+02 -.294E+02 0.197E+02 0.761E+02 0.284E+02 -.262E+02 0.699E+00 0.986E+00 0.650E+01 -.810E-03 -.484E-03 -.195E-02
0.807E+02 -.502E+02 -.402E+02 -.821E+02 0.507E+02 0.409E+02 0.140E+01 -.493E+00 -.657E+00 0.372E-02 0.284E-03 0.178E-03
0.129E+03 -.994E+01 -.155E+02 -.132E+03 0.102E+02 0.152E+02 0.212E+01 -.249E+00 0.324E+00 0.254E-02 -.101E-02 -.265E-02
-.292E+02 -.766E+01 -.352E+02 0.290E+02 0.965E+01 0.391E+02 0.260E+00 -.199E+01 -.388E+01 -.473E-03 0.277E-03 -.419E-03
0.485E+02 0.301E+02 0.825E+01 -.493E+02 -.304E+02 -.726E+01 0.841E+00 0.295E+00 -.981E+00 -.874E-03 -.824E-03 0.884E-03
-.522E+02 -.606E+02 0.579E+02 0.528E+02 0.616E+02 -.574E+02 -.628E+00 -.980E+00 -.460E+00 0.805E-03 -.663E-03 -.384E-03
-.408E+02 -.480E+02 0.122E+02 0.401E+02 0.487E+02 -.814E+01 0.750E+00 -.697E+00 -.409E+01 -.660E-03 -.101E-02 0.307E-03
-.103E+03 -.784E+02 0.987E+02 0.105E+03 0.802E+02 -.988E+02 -.242E+01 -.185E+01 0.118E+00 0.672E-03 -.140E-02 0.429E-03
-.196E+02 -.172E+02 0.919E+02 0.204E+02 0.172E+02 -.925E+02 -.775E+00 0.686E-01 0.609E+00 0.562E-03 -.111E-02 0.149E-02
0.114E+03 0.453E+02 0.795E+02 -.115E+03 -.460E+02 -.798E+02 0.907E+00 0.691E+00 0.323E+00 0.792E-03 -.668E-03 0.220E-02
0.138E+03 0.834E+02 0.266E+02 -.141E+03 -.857E+02 -.264E+02 0.258E+01 0.226E+01 -.248E+00 0.157E-02 -.511E-03 -.115E-02
0.747E+02 0.296E+02 0.626E+02 -.735E+02 -.308E+02 -.661E+02 -.121E+01 0.116E+01 0.360E+01 0.217E-02 -.775E-04 -.842E-03
-.183E+02 -.442E+02 0.119E+02 0.173E+02 0.476E+02 -.164E+02 0.101E+01 -.341E+01 0.451E+01 -.310E-03 0.290E-03 0.612E-03
0.381E+02 -.161E+02 -.689E+02 -.398E+02 0.178E+02 0.746E+02 0.172E+01 -.173E+01 -.572E+01 -.140E-02 -.261E-04 0.168E-02
0.161E+03 0.210E+02 0.522E+01 -.164E+03 -.217E+02 -.672E+01 0.243E+01 0.733E+00 0.153E+01 0.155E-02 -.151E-02 -.304E-02
0.157E+03 0.155E+02 -.276E+02 -.159E+03 -.162E+02 0.273E+02 0.153E+01 0.608E+00 0.235E+00 0.523E-04 0.138E-02 0.127E-02
-.158E+02 -.383E+02 -.258E+02 0.176E+02 0.365E+02 0.185E+02 -.176E+01 0.179E+01 0.727E+01 0.199E-02 0.119E-02 -.126E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.170E+01 -.709E+00 -.881E+00 -.423E-02 0.685E-03 0.187E-02
-.144E+03 -.397E+02 -.995E+02 0.147E+03 0.395E+02 0.999E+02 -.227E+01 0.274E+00 -.334E+00 -.185E-02 -.131E-02 -.167E-02
0.273E+01 -.253E+02 -.154E+02 -.875E+01 0.287E+02 0.178E+02 0.602E+01 -.344E+01 -.242E+01 0.177E-02 0.179E-03 -.582E-03
0.368E+02 -.372E+02 0.104E+03 -.373E+02 0.378E+02 -.107E+03 0.468E+00 -.556E+00 0.261E+01 -.118E-03 0.127E-02 -.317E-03
0.969E+02 -.618E+02 0.128E+03 -.978E+02 0.627E+02 -.129E+03 0.878E+00 -.928E+00 0.110E+01 0.141E-02 0.697E-03 -.179E-02
0.314E+02 0.406E+02 0.472E+02 -.278E+02 -.445E+02 -.503E+02 -.364E+01 0.387E+01 0.303E+01 0.706E-03 0.128E-02 0.160E-02
-.168E+02 0.501E+02 -.115E+03 0.167E+02 -.499E+02 0.116E+03 0.295E-01 -.209E+00 -.917E+00 0.599E-03 0.636E-03 -.450E-03
-.755E+02 0.539E+02 -.952E+02 0.765E+02 -.547E+02 0.964E+02 -.974E+00 0.785E+00 -.114E+01 -.441E-03 0.136E-02 -.696E-04
0.550E+02 -.175E+01 0.405E+02 -.566E+02 0.451E+01 -.377E+02 0.164E+01 -.271E+01 -.280E+01 0.337E-03 -.443E-03 0.693E-03
0.829E+02 0.513E+02 0.434E+02 -.840E+02 -.518E+02 -.430E+02 0.110E+01 0.555E+00 -.399E+00 -.255E-03 0.403E-03 0.860E-03
-.305E+02 -.232E+02 0.201E+02 0.306E+02 0.242E+02 -.194E+02 -.161E+00 -.962E+00 -.662E+00 0.993E-03 -.126E-02 -.152E-02
0.394E+02 -.105E+02 0.201E+02 -.418E+02 0.123E+02 -.170E+02 0.244E+01 -.176E+01 -.307E+01 -.138E-03 0.136E-03 0.226E-02
-.117E+03 -.447E+02 -.466E+01 0.120E+03 0.468E+02 0.460E+01 -.265E+01 -.211E+01 0.575E-01 -.161E-02 0.434E-03 0.287E-03
-.801E+02 0.189E+02 -.189E+02 0.812E+02 -.187E+02 0.186E+02 -.108E+01 -.260E+00 0.354E+00 0.266E-03 -.722E-03 -.216E-02
0.580E+02 0.928E+02 0.999E-01 -.585E+02 -.936E+02 -.849E+00 0.565E+00 0.767E+00 0.732E+00 -.146E-02 0.105E-02 0.309E-03
0.139E+03 0.972E+02 0.387E+02 -.141E+03 -.990E+02 -.389E+02 0.239E+01 0.177E+01 0.199E+00 0.949E-03 -.304E-03 -.115E-02
-.697E+01 0.758E+02 0.295E+01 0.938E+01 -.781E+02 -.562E+01 -.247E+01 0.226E+01 0.269E+01 0.707E-03 -.477E-03 -.181E-02
-.526E+02 0.448E+02 -.431E+02 0.538E+02 -.477E+02 0.402E+02 -.117E+01 0.289E+01 0.293E+01 -.125E-02 0.891E-03 -.898E-04
-.184E+02 0.124E+01 -.744E+02 0.154E+02 0.408E+01 0.765E+02 0.300E+01 -.531E+01 -.210E+01 -.300E-02 0.114E-03 -.138E-02
0.770E+02 0.656E+02 0.531E+02 -.788E+02 -.672E+02 -.546E+02 0.176E+01 0.163E+01 0.146E+01 0.962E-03 -.147E-02 -.907E-03
0.715E+02 0.627E+02 0.148E+02 -.736E+02 -.635E+02 -.151E+02 0.206E+01 0.808E+00 0.319E+00 -.284E-03 0.618E-04 -.420E-03
-.756E+02 0.328E+02 -.644E+02 0.788E+02 -.394E+02 0.631E+02 -.330E+01 0.657E+01 0.132E+01 0.770E-03 0.302E-03 0.534E-03
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.676E+02 0.145E+03 -.169E+01 -.118E+01 -.874E+00 -.330E-02 0.474E-03 -.110E-02
-.154E+03 -.245E+02 -.147E+03 0.157E+03 0.247E+02 0.148E+03 -.255E+01 -.117E+00 -.147E+01 -.167E-02 0.220E-03 -.888E-03
-.478E+02 -.549E+02 0.334E+02 0.449E+02 0.548E+02 -.373E+02 0.299E+01 0.121E+00 0.389E+01 -.231E-02 -.208E-02 0.102E-02
0.781E+00 -.708E+02 -.457E+02 -.116E+00 0.721E+02 0.477E+02 -.673E+00 -.120E+01 -.199E+01 0.301E-02 -.184E-02 0.984E-03
0.118E+03 0.195E+01 0.135E+02 -.120E+03 -.306E+01 -.128E+02 0.199E+01 0.111E+01 -.754E+00 -.516E-03 0.114E-02 -.162E-04
-.219E+02 0.772E+01 0.832E+02 0.256E+02 -.112E+02 -.796E+02 -.369E+01 0.348E+01 -.361E+01 0.454E-03 0.134E-02 0.105E-02
-.845E+02 -.708E+02 0.156E+03 0.861E+02 0.714E+02 -.158E+03 -.160E+01 -.607E+00 0.141E+01 -.193E-02 0.419E-03 0.957E-03
-.136E+03 -.559E+02 0.691E+02 0.139E+03 0.557E+02 -.692E+02 -.315E+01 0.180E+00 0.112E+00 -.289E-03 -.247E-03 0.165E-03
0.405E+02 -.235E+02 0.553E+02 -.411E+02 0.279E+02 -.578E+02 0.569E+00 -.440E+01 0.249E+01 0.182E-02 0.609E-03 0.172E-03
0.102E+02 -.264E+02 -.194E+02 -.109E+02 0.279E+02 0.194E+02 0.700E+00 -.151E+01 0.418E-01 -.889E-04 0.732E-03 0.569E-03
-.759E+02 0.742E+01 0.111E+03 0.760E+02 -.654E+01 -.112E+03 -.718E-01 -.877E+00 0.139E+01 0.191E-03 0.369E-04 0.180E-03
-.156E+02 -.261E+02 0.964E+02 0.133E+02 0.301E+02 -.979E+02 0.233E+01 -.399E+01 0.158E+01 0.397E-04 0.175E-02 -.579E-03
-.132E+03 0.538E+02 0.166E+03 0.133E+03 -.544E+02 -.169E+03 -.900E+00 0.591E+00 0.296E+01 -.145E-02 0.564E-03 -.122E-04
-.104E+03 0.534E+02 0.795E+02 0.105E+03 -.541E+02 -.803E+02 -.526E+00 0.727E+00 0.714E+00 -.556E-03 -.157E-02 0.241E-03
-.438E+02 -.332E+01 -.803E+02 0.440E+02 0.300E+01 0.811E+02 -.208E+00 0.316E+00 -.840E+00 -.147E-02 -.749E-03 -.666E-03
0.246E+02 -.378E+02 -.135E+03 -.262E+02 0.387E+02 0.138E+03 0.161E+01 -.873E+00 -.267E+01 -.174E-03 -.982E-03 0.438E-04
-.175E+02 0.208E+02 -.452E+02 0.197E+02 -.244E+02 0.464E+02 -.225E+01 0.361E+01 -.111E+01 0.107E-03 -.148E-02 -.139E-03
-.277E+02 0.704E+02 0.356E+02 0.302E+02 -.734E+02 -.332E+02 -.252E+01 0.302E+01 -.236E+01 0.459E-03 -.367E-03 -.436E-03
0.401E+02 -.328E+02 0.619E+02 -.433E+02 0.377E+02 -.642E+02 0.316E+01 -.489E+01 0.234E+01 -.268E-03 -.379E-03 0.263E-03
0.658E+02 0.829E+02 0.156E+03 -.664E+02 -.845E+02 -.157E+03 0.610E+00 0.162E+01 0.111E+01 -.143E-03 0.412E-04 0.490E-03
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.162E+03 0.987E+00 0.840E+00 0.172E+01 0.121E-02 -.179E-02 0.376E-03
0.185E+02 0.140E+02 0.303E+02 -.141E+02 -.195E+02 -.290E+02 -.432E+01 0.549E+01 -.133E+01 0.876E-03 0.106E-03 0.105E-02
-.888E+01 -.110E+03 -.657E+02 0.918E+01 0.112E+03 0.669E+02 -.307E+00 -.189E+01 -.126E+01 0.676E-03 -.328E-03 0.575E-03
-.450E+02 -.957E+02 -.714E+02 0.459E+02 0.964E+02 0.727E+02 -.909E+00 -.687E+00 -.135E+01 -.144E-03 0.114E-03 0.588E-03
0.632E+02 -.389E+01 0.318E+02 -.672E+02 0.582E+01 -.382E+02 0.405E+01 -.194E+01 0.648E+01 -.101E-02 0.156E-03 -.603E-03
0.112E+03 -.475E+02 -.872E+02 -.114E+03 0.485E+02 0.891E+02 0.187E+01 -.981E+00 -.188E+01 0.453E-03 -.396E-03 0.332E-03
0.109E+03 -.732E+02 -.423E+02 -.110E+03 0.739E+02 0.420E+02 0.987E+00 -.697E+00 0.324E+00 -.554E-03 0.470E-03 -.950E-04
0.454E+02 -.437E+02 0.307E+02 -.467E+02 0.445E+02 -.325E+02 0.127E+01 -.834E+00 0.174E+01 0.884E-03 -.127E-02 -.352E-03
-.279E+02 0.443E+02 0.588E+02 0.276E+02 -.441E+02 -.599E+02 0.315E+00 -.224E+00 0.110E+01 -.170E-02 0.439E-03 -.112E-03
-.618E+02 0.708E+02 0.539E+02 0.628E+02 -.713E+02 -.552E+02 -.106E+01 0.443E+00 0.122E+01 -.382E-03 -.434E-03 -.363E-03
0.109E+03 0.516E+01 0.640E+02 -.114E+03 -.499E+01 -.656E+02 0.487E+01 -.169E+00 0.153E+01 0.318E-02 0.444E-03 0.259E-02
-.130E+03 0.352E+02 -.876E+01 0.139E+03 -.364E+02 0.770E+01 -.833E+01 0.116E+01 0.106E+01 -.357E-02 0.660E-04 -.172E-02
-.404E+02 0.388E+02 0.496E+02 0.421E+02 -.404E+02 -.526E+02 -.177E+01 0.163E+01 0.304E+01 0.551E-03 0.700E-03 0.268E-02
0.826E+02 -.728E+02 -.120E+03 -.837E+02 0.753E+02 0.124E+03 0.111E+01 -.254E+01 -.473E+01 0.274E-02 0.501E-03 -.125E-02
-.973E+02 -.135E+02 0.725E+02 0.101E+03 0.124E+02 -.749E+02 -.356E+01 0.108E+01 0.233E+01 -.503E-03 0.471E-03 0.171E-02
0.701E+02 0.189E+01 -.740E+02 -.686E+02 -.336E+01 0.760E+02 -.164E+01 0.144E+01 -.198E+01 0.378E-02 -.672E-03 -.330E-02
0.314E+02 0.630E+02 0.116E+03 -.331E+02 -.648E+02 -.120E+03 0.172E+01 0.176E+01 0.355E+01 0.314E-02 0.244E-03 0.254E-02
-.601E+00 0.211E+02 -.136E+03 0.986E+00 -.215E+02 0.141E+03 -.410E+00 0.456E+00 -.544E+01 -.106E-02 -.564E-03 -.293E-02
0.927E+01 0.882E+02 0.820E+02 -.121E+02 -.949E+02 -.842E+02 0.288E+01 0.675E+01 0.224E+01 0.724E-03 0.458E-02 0.198E-02
0.654E+02 -.287E+02 0.681E+02 -.665E+02 0.293E+02 -.699E+02 0.108E+01 -.642E+00 0.178E+01 0.111E-02 -.344E-03 0.157E-02
0.134E+03 0.967E+01 0.193E+02 -.159E+03 -.249E+02 0.108E+02 0.245E+02 0.152E+02 -.302E+02 -.261E-02 -.587E-02 0.304E-02
0.662E+02 0.173E+03 -.168E+03 -.861E+02 -.223E+03 0.181E+03 0.199E+02 0.497E+02 -.124E+02 0.149E-02 -.256E-02 0.521E-02
0.710E+02 -.186E+03 0.238E+03 -.815E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.350E+02 0.611E-02 0.198E-02 0.571E-03
-.280E+02 0.286E+03 -.141E+03 0.371E+02 -.329E+03 0.176E+03 -.915E+01 0.434E+02 -.344E+02 -.514E-02 0.938E-03 -.296E-02
-.169E+03 -.277E+03 0.214E+02 0.183E+03 0.331E+03 -.286E+02 -.141E+02 -.534E+02 0.726E+01 -.529E-02 0.152E-02 -.488E-02
-.643E+02 -.231E+02 0.106E+03 0.843E+02 0.353E+02 -.144E+03 -.200E+02 -.121E+02 0.375E+02 0.480E-04 -.755E-03 -.332E-02
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.160E+02 -.103E-02 -.302E-03 -.181E-02
0.160E+03 -.638E+02 0.176E+03 -.198E+03 0.804E+02 -.212E+03 0.381E+02 -.166E+02 0.362E+02 -.647E-02 0.602E-02 0.690E-03
-.117E+03 0.832E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.421E+02 0.176E+02 -.324E+02 0.445E-02 -.465E-02 0.345E-02
0.181E+03 -.204E+03 -.987E+02 -.214E+03 0.248E+03 0.895E+02 0.330E+02 -.440E+02 0.918E+01 0.623E-02 0.671E-02 -.469E-03
-.156E+03 -.257E+02 -.143E+03 0.187E+03 0.180E+02 0.171E+03 -.311E+02 0.770E+01 -.280E+02 -.111E-02 0.594E-02 0.540E-02
-.220E+02 0.218E+03 0.110E+02 -.474E+01 -.264E+03 -.211E+02 0.267E+02 0.461E+02 0.101E+02 -.297E-02 -.737E-03 -.152E-02
-.248E+03 -.248E+03 0.180E+03 0.287E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.416E-03 -.199E-02 0.590E-04
0.346E+03 0.131E+03 0.832E+01 -.396E+03 -.151E+03 0.142E+01 0.500E+02 0.201E+02 -.977E+01 -.183E-01 -.559E-02 0.373E-02
-.254E+03 -.986E+02 -.263E+03 0.286E+03 0.102E+03 0.303E+03 -.315E+02 -.374E+01 -.408E+02 0.336E-02 -.300E-02 0.708E-02
-.212E+03 -.571E+02 -.192E+03 0.233E+03 0.836E+02 0.216E+03 -.209E+02 -.264E+02 -.246E+02 -.114E-02 -.410E-02 0.627E-02
0.242E+03 0.232E+03 0.157E+03 -.276E+03 -.277E+03 -.170E+03 0.338E+02 0.443E+02 0.131E+02 0.877E-02 0.839E-02 0.133E-02
-.113E+03 -.680E+02 0.194E+03 0.157E+03 0.933E+02 -.214E+03 -.440E+02 -.253E+02 0.199E+02 0.510E-02 0.587E-02 0.268E-02
0.219E+03 0.159E+03 0.163E+02 -.270E+03 -.178E+03 -.711E+01 0.506E+02 0.186E+02 -.920E+01 -.153E-01 -.905E-02 0.238E-02
-.284E+03 -.184E+03 -.188E+03 0.323E+03 0.222E+03 0.204E+03 -.386E+02 -.381E+02 -.157E+02 -.901E-02 0.997E-03 0.121E-02
0.113E+03 -.961E+02 -.959E+02 -.121E+03 0.124E+03 0.129E+03 0.843E+01 -.274E+02 -.331E+02 0.373E-02 -.278E-02 0.203E-02
0.221E+03 0.546E+02 -.135E+03 -.246E+03 -.651E+02 0.180E+03 0.258E+02 0.105E+02 -.453E+02 0.546E-02 -.488E-02 0.644E-02
-.228E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.343E+02 0.257E+02 0.370E+02 -.261E-02 0.543E-03 -.425E-02
0.893E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.234E-02 -.130E-02 0.322E-02
-.120E+02 0.821E+02 0.273E+03 0.191E+02 -.817E+02 -.329E+03 -.707E+01 -.416E+00 0.559E+02 0.128E-02 0.112E-02 0.291E-02
-.106E+02 -.424E+02 0.230E+01 0.108E+02 0.480E+02 -.457E+01 -.229E+00 -.555E+01 0.227E+01 -.228E-03 -.233E-03 0.159E-04
-.427E+01 0.565E+02 -.477E+02 0.375E+01 -.618E+02 0.501E+02 0.520E+00 0.536E+01 -.245E+01 -.143E-03 0.315E-03 -.582E-04
-.423E+02 -.145E+02 0.543E+02 0.458E+02 0.160E+02 -.588E+02 -.341E+01 -.150E+01 0.455E+01 -.248E-03 -.280E-03 -.100E-03
-.245E+02 -.429E+02 0.189E+02 0.284E+02 0.473E+02 -.185E+02 -.382E+01 -.441E+01 -.459E+00 -.422E-04 -.235E-03 0.508E-04
0.610E+02 0.207E+02 -.198E+02 -.646E+02 -.218E+02 0.242E+02 0.362E+01 0.114E+01 -.435E+01 0.393E-05 0.234E-03 0.374E-03
0.566E+02 0.470E+02 -.285E+01 -.606E+02 -.512E+02 0.228E+01 0.394E+01 0.426E+01 0.568E+00 -.158E-03 0.187E-03 -.794E-04
-.352E+02 0.261E+02 0.195E+02 0.388E+02 -.304E+02 -.213E+02 -.361E+01 0.432E+01 0.180E+01 -.248E-04 -.300E-03 -.232E-03
-.641E+02 -.497E+01 -.105E+01 0.700E+02 0.517E+01 0.158E+01 -.586E+01 -.200E+00 -.520E+00 0.101E-03 0.652E-04 0.271E-03
0.293E+02 -.354E+02 -.112E+02 -.327E+02 0.397E+02 0.135E+02 0.337E+01 -.422E+01 -.225E+01 0.216E-03 0.399E-03 0.340E-03
0.444E+02 0.751E+00 0.175E+02 -.502E+02 -.156E+01 -.175E+02 0.579E+01 0.811E+00 0.201E-01 -.191E-03 -.128E-03 -.378E-05
0.402E+02 -.229E+02 0.241E+01 -.443E+02 0.262E+02 -.495E+01 0.417E+01 -.334E+01 0.254E+01 0.133E-03 0.181E-03 -.818E-04
-.241E+02 0.313E+02 -.249E+02 0.283E+02 -.346E+02 0.274E+02 -.428E+01 0.328E+01 -.250E+01 0.168E-03 -.154E-03 0.655E-04
-.274E+01 0.383E+02 -.613E+02 0.287E+01 -.428E+02 0.653E+02 -.140E+00 0.449E+01 -.398E+01 -.177E-04 -.248E-03 -.112E-03
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.599E+02 -.409E+01 0.240E+00 -.414E+01 -.561E-05 -.918E-04 -.122E-03
0.327E+02 -.253E+02 0.333E+02 -.329E+02 0.300E+02 -.370E+02 0.280E+00 -.470E+01 0.371E+01 0.421E-03 0.427E-03 -.115E-03
0.409E+02 -.273E+02 0.348E+02 -.453E+02 0.279E+02 -.387E+02 0.440E+01 -.589E+00 0.391E+01 0.530E-03 0.110E-03 -.117E-04
-.564E+02 0.219E+01 0.156E+02 0.608E+02 -.357E+01 -.194E+02 -.435E+01 0.137E+01 0.369E+01 -.684E-03 -.359E-03 -.335E-03
-.713E+02 -.895E+01 -.119E+02 0.770E+02 0.914E+01 0.136E+02 -.561E+01 -.194E+00 -.167E+01 -.503E-03 -.118E-03 0.594E-04
0.456E+02 -.283E+02 -.236E+02 -.500E+02 0.299E+02 0.271E+02 0.433E+01 -.155E+01 -.357E+01 0.383E-03 0.209E-03 0.242E-03
0.753E+02 -.214E+01 0.930E+01 -.809E+02 0.176E+01 -.110E+02 0.560E+01 0.382E+00 0.166E+01 0.340E-03 -.858E-04 -.543E-03
-.523E+02 -.366E+02 0.301E+02 0.571E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.259E+00 0.805E-05 -.263E-03 0.526E-04
0.485E+02 0.327E+02 -.602E+01 -.532E+02 -.363E+02 0.625E+01 0.469E+01 0.360E+01 -.226E+00 -.101E-03 -.168E-03 0.151E-03
0.659E+02 0.177E+02 0.129E+02 -.701E+02 -.198E+02 -.167E+02 0.418E+01 0.216E+01 0.375E+01 0.538E-03 -.499E-03 -.605E-03
0.657E+02 0.125E+02 -.856E+01 -.713E+02 -.127E+02 0.101E+02 0.557E+01 0.238E+00 -.156E+01 0.365E-03 0.182E-03 -.955E-04
-.624E+02 -.322E+02 -.494E+02 0.664E+02 0.339E+02 0.533E+02 -.405E+01 -.167E+01 -.382E+01 -.542E-03 0.158E-03 0.520E-03
-.711E+02 -.847E+01 -.315E+02 0.769E+02 0.824E+01 0.302E+02 -.576E+01 0.232E+00 0.134E+01 -.194E-03 -.190E-03 -.972E-04
0.115E+02 -.705E+01 0.424E+02 -.107E+02 0.736E+01 -.482E+02 -.763E+00 -.304E+00 0.588E+01 0.280E-05 0.287E-03 -.195E-03
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.385E+01 -.282E+01 0.332E+01 0.469E-03 0.310E-04 -.870E-04
-.173E+01 0.145E+02 -.595E+02 0.127E+01 -.143E+02 0.652E+02 0.466E+00 -.228E+00 -.568E+01 0.181E-04 0.170E-03 0.110E-03
-.374E+02 0.288E+02 -.384E+02 0.414E+02 -.314E+02 0.416E+02 -.398E+01 0.266E+01 -.319E+01 -.649E-04 0.219E-03 -.168E-04
-.407E+02 -.253E+02 -.966E+01 0.455E+02 0.289E+02 0.976E+01 -.474E+01 -.359E+01 -.936E-01 0.197E-05 0.463E-04 -.113E-03
0.558E+02 0.322E+02 0.182E+02 -.606E+02 -.356E+02 -.183E+02 0.487E+01 0.337E+01 0.986E-01 0.101E-03 0.125E-03 -.691E-04
0.415E+02 0.312E+02 0.386E+02 -.447E+02 -.356E+02 -.411E+02 0.324E+01 0.444E+01 0.243E+01 0.206E-03 -.522E-03 -.102E-03
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.296E+02 -.122E+02 0.589E+01 0.329E-01 0.828E+00 -.387E-04 -.207E-03 -.225E-04
-.456E+02 -.332E+02 -.475E+02 0.484E+02 0.375E+02 0.503E+02 -.283E+01 -.426E+01 -.278E+01 -.550E-03 0.292E-03 -.107E-03
-.680E+02 -.696E+01 -.523E+02 0.738E+02 0.630E+01 0.538E+02 -.576E+01 0.667E+00 -.154E+01 -.292E-03 0.154E-03 -.401E-04
0.643E+01 -.260E+02 -.576E+02 -.814E+01 0.277E+02 0.628E+02 0.172E+01 -.166E+01 -.517E+01 0.402E-03 -.147E-03 -.582E-04
0.734E+02 0.116E+02 0.243E-01 -.791E+02 -.124E+02 0.110E+01 0.572E+01 0.800E+00 -.112E+01 0.661E-04 0.198E-03 0.124E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.154E+01 -.248E+01 0.515E+01 -.270E-03 0.429E-03 -.336E-03
-.418E+02 -.184E+02 0.142E+02 0.475E+02 0.195E+02 -.151E+02 -.575E+01 -.110E+01 0.977E+00 0.108E-03 -.523E-04 0.159E-04
-.409E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.686E+02 -.235E+01 0.135E+01 0.524E+01 -.203E-03 0.409E-04 -.101E-03
0.244E+02 -.179E+02 -.570E+02 -.269E+02 0.193E+02 0.623E+02 0.242E+01 -.138E+01 -.522E+01 0.925E-04 -.110E-03 -.682E-04
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.520E-01 0.503E+01 0.301E+01 -.712E-04 -.190E-03 -.537E-04
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.660E+02 0.353E+01 0.630E+00 0.463E+01 0.107E-03 -.432E-03 -.161E-03
-.176E+00 -.461E+02 -.372E+02 0.737E-01 0.512E+02 0.401E+02 0.104E+00 -.506E+01 -.295E+01 0.227E-03 0.122E-03 0.154E-03
-.278E+02 -.339E+02 -.468E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.497E+00 -.476E+01 -.805E-04 0.567E-04 0.641E-04
0.382E+02 -.159E+02 -.447E+02 -.403E+02 0.172E+02 0.500E+02 0.211E+01 -.136E+01 -.534E+01 -.254E-04 -.120E-03 0.233E-03
0.442E+02 -.292E+02 -.178E+02 -.491E+02 0.323E+02 0.183E+02 0.485E+01 -.308E+01 -.423E+00 -.553E-04 0.115E-03 0.958E-04
-.145E+02 0.259E+02 0.249E+02 0.168E+02 -.274E+02 -.300E+02 -.222E+01 0.150E+01 0.507E+01 -.191E-04 -.205E-04 -.455E-03
-.401E+02 0.357E+02 0.209E+02 0.451E+02 -.386E+02 -.214E+02 -.495E+01 0.291E+01 0.474E+00 0.361E-03 -.188E-03 -.215E-03
0.565E+02 0.248E+01 0.317E+02 -.621E+02 -.431E+01 -.360E+02 0.560E+01 0.183E+01 0.430E+01 -.241E-03 -.264E-03 -.191E-03
0.971E+01 -.183E+02 0.180E+02 -.126E+02 0.201E+02 -.228E+02 0.290E+01 -.183E+01 0.484E+01 -.388E-03 0.321E-04 -.660E-03
-----------------------------------------------------------------------------------------------
0.830E+01 0.488E+01 0.605E+02 0.410E-12 -.178E-13 -.121E-12 -.829E+01 -.492E+01 -.604E+02 -.183E-01 -.177E-02 0.293E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66688 5.99216 11.87019 0.003344 -0.003801 0.009140
0.29841 6.68912 12.46687 -0.007120 -0.003122 0.004029
0.38596 7.96398 11.88884 -0.002529 -0.005907 0.005521
12.84131 8.08080 10.85898 0.007531 0.000539 0.004155
1.31232 8.90491 12.32491 0.007357 0.002594 0.007475
2.12777 8.48881 13.37162 0.001407 -0.001351 0.004046
2.05337 7.20508 0.46030 0.008382 0.005045 0.012398
1.14241 6.25484 0.01353 0.002557 -0.002006 0.006549
2.90976 7.17208 1.67554 -0.014398 -0.000200 -0.009451
3.02739 9.31694 0.74177 -0.008298 0.008148 -0.008210
3.67684 9.06586 3.10792 -0.006444 0.004043 0.003748
4.61274 10.08829 3.25131 0.003799 0.012735 -0.000104
4.69823 10.80042 4.44931 0.001542 -0.003155 -0.009840
3.84283 10.46908 5.49786 -0.002567 -0.008772 -0.006059
2.91204 9.43103 5.36361 -0.009715 -0.011031 -0.005528
2.82991 8.73049 4.17361 -0.011730 0.000605 0.008467
4.49026 12.26987 7.01617 -0.007655 0.006545 0.007433
5.87840 12.37228 7.04790 0.016228 0.011784 0.001454
6.46054 0.03136 7.62121 -0.005918 -0.012436 -0.003519
5.65186 1.03927 8.14842 0.009153 -0.005705 0.006772
4.25911 0.94385 8.07200 -0.012572 -0.000460 0.001861
3.68387 13.29267 7.50240 0.010608 0.021416 0.005824
7.21482 2.06230 9.84057 0.003580 0.013894 0.010580
7.33463 3.43157 10.41298 -0.001459 0.009184 0.004908
6.37223 4.24530 9.80718 0.003226 0.012871 0.008266
5.68302 3.44886 8.76890 -0.017069 0.012974 -0.005620
6.16787 5.57535 10.16276 -0.000817 -0.002316 -0.010725
7.04479 6.05877 11.12638 0.008498 -0.001722 -0.001389
8.02625 5.25251 11.70793 0.009857 -0.005046 0.000464
8.19626 3.90814 11.39523 0.001618 0.014447 0.008283
8.88207 6.10645 12.56014 0.022781 -0.018452 0.010960
7.23983 7.45167 11.61177 -0.000159 0.016022 -0.006847
9.30927 8.56330 12.55478 0.005057 0.007467 -0.008077
10.31633 8.50352 0.05446 -0.003893 -0.015868 0.008129
11.30872 9.47456 0.08269 0.003457 0.007519 -0.001767
11.27970 10.53067 12.64658 0.004724 -0.004056 0.000280
10.24135 10.63591 11.72112 0.000689 0.007950 -0.008934
9.25843 9.65207 11.66948 0.001434 -0.001842 -0.006657
12.64340 11.97047 0.42317 0.000411 0.004247 0.012868
0.44505 12.10407 0.79825 0.021131 0.000318 0.026148
0.76463 12.50249 2.10289 -0.008532 -0.008398 -0.017692
13.27330 12.80116 2.99657 0.000432 -0.000283 -0.010992
11.93934 12.77581 2.56669 -0.015395 -0.002670 -0.012621
11.62004 12.34772 1.29421 -0.003530 0.007096 0.034060
12.62015 12.31976 5.28973 -0.003427 0.000353 0.002218
12.67471 13.03356 6.57016 0.002621 0.004633 0.007981
0.19248 0.48091 6.50581 -0.000915 -0.000887 0.020467
0.67495 0.53307 5.08147 0.006423 0.002750 0.004381
0.61276 1.16972 7.64097 0.005577 -0.008186 -0.008685
13.38198 0.96518 8.79049 0.000577 -0.011954 -0.019370
12.21690 0.20299 8.76499 0.008135 -0.009409 -0.008755
11.85033 12.89308 7.67462 -0.002480 0.000427 0.017470
11.52141 0.30950 10.05895 -0.062613 -0.022829 0.026023
0.04594 1.49179 10.20406 0.026105 -0.019316 0.007290
11.98351 1.47394 12.21751 0.010246 0.009682 0.001046
10.63329 1.48722 12.61530 -0.000127 0.008929 0.017582
10.26787 1.93165 0.41468 0.009826 -0.003666 -0.034115
11.23787 2.39705 1.30349 -0.003569 -0.001411 -0.020591
12.58343 2.36307 0.92904 0.022546 0.003419 -0.008919
12.95685 1.89372 13.14301 -0.004356 0.007141 0.020981
9.83501 3.38685 3.06189 0.001524 0.004401 0.012510
8.88427 4.03011 2.26179 0.006715 -0.005507 -0.011470
7.81521 4.70867 2.85419 -0.013449 0.007513 0.014544
7.68295 4.75129 4.24108 0.009349 -0.000242 -0.012927
8.63074 4.09223 5.03782 -0.009777 0.004362 0.018675
9.69378 3.40964 4.45809 -0.000734 0.000795 -0.009190
5.44061 5.37691 5.40507 0.029774 0.056714 0.024895
5.16314 6.51886 6.35257 0.000573 -0.009299 -0.004040
6.27289 7.37210 6.34467 -0.007905 0.005225 0.017350
7.21894 6.88235 5.31814 0.025620 0.004179 -0.007839
6.41784 8.45136 7.21420 -0.004354 -0.007457 -0.009234
5.34686 8.65950 8.07242 -0.006573 0.007688 0.003478
4.19236 7.87540 8.03047 0.004328 -0.007208 -0.016784
4.06885 6.77228 7.18191 0.002270 -0.000602 -0.004406
3.18861 8.50055 8.93919 -0.067269 -0.015235 0.016379
5.14590 9.75902 9.04792 0.001238 -0.020792 -0.022639
3.07712 10.78970 10.01461 0.003036 0.004878 -0.005010
1.71221 10.94300 9.74560 -0.017870 0.000148 -0.011949
1.04122 12.11180 10.09786 0.004377 -0.021085 -0.018133
1.74162 13.19388 10.63719 -0.001869 -0.028252 -0.012510
3.07265 12.99795 11.02314 0.015075 0.001570 0.002699
3.73229 11.80120 10.73872 -0.012021 0.004650 -0.008616
1.49455 3.64462 10.05543 0.047423 -0.001787 0.019118
0.09403 3.06654 10.20730 -0.004816 0.016263 0.007415
12.63664 3.59460 9.21942 -0.023967 -0.000390 -0.009998
13.03351 4.31019 8.14125 -0.004684 -0.001062 0.011776
0.90562 4.53313 7.86425 0.007430 0.003783 -0.009352
1.86225 4.18779 8.75671 0.001745 0.000247 -0.018569
11.13703 5.87095 7.92964 -0.002983 0.004882 0.020857
10.92666 6.99671 7.01387 0.005083 -0.000037 -0.002783
11.57326 6.71295 5.80204 0.004872 0.001788 0.000109
12.36528 5.47029 5.99120 -0.000610 0.011071 -0.005897
11.44728 7.53936 4.68753 -0.004582 -0.002919 0.003533
10.68541 8.68436 4.90157 -0.011441 0.003094 -0.004615
10.16096 9.01511 6.15306 -0.006355 -0.003511 -0.003264
10.24002 8.17791 7.25413 -0.004150 0.007096 -0.010871
9.38171 10.26281 6.02832 -0.009061 0.000068 0.013726
10.15073 9.66847 3.92255 0.002451 -0.007546 0.029646
8.65919 11.69536 4.14528 -0.003707 0.005077 0.006555
7.86109 11.58313 3.00225 -0.001963 -0.012956 -0.006355
7.06374 12.65310 2.59283 -0.000448 0.000622 0.000881
7.06508 0.37022 3.33893 0.002818 -0.012533 -0.005698
7.90760 0.49575 4.44943 -0.002505 0.008940 0.003102
8.70435 12.90702 4.84737 -0.001469 0.000467 0.001626
5.61014 1.72888 1.94544 0.007999 -0.010629 -0.013506
4.41987 2.45452 2.04976 -0.011075 0.006584 0.007714
3.77671 2.86537 0.88457 0.013406 -0.007795 0.006750
4.30214 2.54830 13.09917 -0.009576 0.002540 -0.002311
5.48807 1.81918 13.01852 0.016193 -0.014799 -0.004215
6.16108 1.41655 0.70085 0.001635 -0.006302 -0.013957
12.12708 6.88577 10.95472 0.007083 -0.004430 0.008107
3.41153 8.49000 1.83347 -0.008983 -0.000725 -0.004642
6.21600 2.14849 8.83557 -0.026289 0.012683 -0.012117
8.44540 7.44418 12.36104 0.006984 -0.002339 -0.007732
13.45410 13.01544 4.39500 -0.010848 -0.015140 -0.014872
12.34714 1.05382 10.90341 -0.048545 -0.020984 -0.000068
6.75453 5.62845 4.89845 -0.000990 -0.010028 0.006383
3.78708 9.66805 9.47896 -0.026256 -0.005220 -0.005372
12.11115 5.03965 7.33815 0.016871 0.007184 -0.009330
9.35813 10.57835 4.66567 0.004676 -0.000996 -0.010165
3.80698 11.09647 6.71816 0.002885 0.000989 0.002588
12.23881 4.87122 12.11501 0.017117 0.008997 0.010666
12.59638 8.98620 10.07397 0.018455 -0.002726 0.008994
3.11311 6.24110 2.43952 -0.009603 -0.005973 0.001798
3.33705 10.48983 0.60322 -0.015918 -0.010756 -0.011891
12.31357 11.47241 12.64048 -0.011326 -0.022226 -0.032865
7.80048 1.04895 10.17932 0.012771 -0.035814 0.008387
4.82434 3.82493 7.98211 0.006507 0.001922 0.021207
9.80307 5.74443 13.27498 -0.004809 -0.002754 -0.007587
6.52437 8.41982 11.40350 0.013743 0.026957 -0.003094
10.98563 2.77432 2.61442 -0.016194 0.021763 0.027333
12.00838 11.28790 5.04827 -0.014627 -0.011095 -0.009951
1.50582 1.26773 4.57985 0.012362 0.007169 -0.005728
10.40986 13.31847 10.30860 0.084189 0.042206 -0.017329
2.25911 3.71665 11.02471 -0.025891 -0.016410 -0.020439
1.23458 1.00923 10.84038 -0.008686 0.038314 0.022291
4.73911 4.43130 5.11663 -0.032205 -0.072826 -0.031991
8.21546 7.44086 4.87984 -0.001270 0.008163 0.018164
2.04861 8.10097 9.15066 0.044963 0.000834 -0.017045
5.95937 10.59629 9.39016 0.016447 0.046675 0.022002
6.23270 1.43987 3.14720 0.009487 0.000249 0.023609
10.58073 5.66285 9.00660 0.016820 -0.003634 0.012050
13.11764 4.90846 5.21476 -0.004324 0.001874 -0.004759
8.82385 10.87951 6.93279 -0.002447 -0.009308 -0.001430
10.29338 9.68704 2.71525 0.000325 0.009887 -0.024061
1.35587 9.91228 11.91783 -0.002812 0.011516 -0.008194
1.04778 5.26824 0.46685 -0.001886 -0.014618 0.010085
5.25120 10.35929 2.41356 0.001601 -0.003652 -0.015855
5.40796 11.61995 4.54536 0.008732 -0.001911 -0.005595
2.23186 9.21316 6.18788 0.009453 0.008967 -0.001303
2.08747 7.94099 4.05812 -0.002257 0.005713 0.001248
6.52314 11.56784 6.70150 0.000575 -0.008566 -0.003776
7.54404 0.08781 7.70662 0.013388 -0.000432 0.008529
3.63327 1.72493 8.49638 0.001017 0.014292 0.010786
2.60619 13.15109 7.49502 -0.006740 0.004989 0.001156
5.40301 6.19183 9.69329 0.005552 0.014658 0.000716
8.97687 3.30140 11.85419 -0.002819 -0.008870 0.000890
10.33993 7.69468 0.77654 -0.004103 -0.004159 -0.001646
12.08629 9.42929 0.84394 -0.009338 -0.010645 0.002263
10.19649 11.48491 11.04180 0.007388 0.001482 -0.004767
8.45355 9.74218 10.94091 0.006283 0.006753 -0.013823
1.24482 11.84691 0.10441 0.001327 -0.010076 -0.019260
1.80701 12.53634 2.42083 0.006728 -0.000918 -0.003988
11.14046 13.06667 3.24829 0.005608 0.004257 0.004287
10.58034 12.27800 0.97892 -0.008801 0.000643 -0.005946
1.47718 1.83097 7.61018 0.013410 0.002873 0.002173
10.98573 12.22719 7.70561 0.006413 0.004852 -0.003123
9.86526 1.11608 11.94004 -0.003785 -0.011388 -0.018439
9.22026 1.89231 0.70980 -0.019827 -0.003686 -0.002104
13.34491 2.68124 1.64294 -0.013596 0.002208 0.013191
0.47682 1.85629 12.88749 0.001408 -0.001596 0.009212
9.01524 4.06808 1.18369 -0.010008 0.006452 -0.004723
7.09714 5.24151 2.22955 -0.005601 0.004019 -0.012877
8.54128 4.13918 6.12572 0.002812 -0.002711 -0.002094
10.44387 2.90639 5.07048 -0.006081 0.007545 0.001967
7.29334 9.09996 7.22323 0.002491 0.014990 0.006637
3.17247 6.15648 7.16466 -0.002586 -0.015276 -0.012369
1.13522 10.14304 9.28911 0.008054 -0.012058 -0.004783
13.50976 12.13480 9.93813 -0.008892 -0.008702 -0.008868
3.60451 0.32785 11.53804 -0.014114 0.009147 0.000272
4.77252 11.68288 11.02978 0.000192 0.010621 0.002911
13.29866 3.36740 11.21627 0.008617 -0.003615 -0.000071
11.57898 3.42785 9.42175 0.016768 -0.001102 0.007129
1.18076 5.01005 6.92335 -0.008798 0.005805 -0.009480
2.91618 4.40249 8.57789 -0.029095 -0.012091 -0.002676
11.88435 7.29042 3.72003 -0.006747 0.004346 -0.006768
9.78749 8.42309 8.21498 -0.003707 -0.005283 0.013327
7.83985 10.64506 2.44773 -0.005446 0.002727 0.002701
6.40718 12.53750 1.73155 0.006055 -0.006644 0.001130
7.89418 1.43180 5.00402 0.001849 0.003616 -0.000352
9.33743 13.00236 5.72725 -0.001955 0.006762 0.006044
4.02860 2.70220 3.03719 0.008622 -0.000532 0.018287
2.85549 3.44474 0.96090 -0.001057 0.008630 0.014293
5.90810 1.54315 12.05075 -0.007108 0.003152 0.005162
7.09899 0.86866 0.62284 0.007419 -0.004367 -0.003337
11.34048 6.63445 10.34708 0.011915 -0.000403 0.005877
3.78207 2.87376 12.19990 -0.002291 -0.005408 0.002847
-----------------------------------------------------------------------------------
total drift: -0.007041 -0.043820 0.071235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6075574756 eV
energy without entropy= -1428.6567298992 energy(sigma->0) = -1428.62394828
d Force = 0.1227410E-03[ 0.749E-05, 0.238E-03] d Energy = 0.1175435E-03 0.520E-05
d Force = 0.6212882E+00[ 0.621E+00, 0.622E+00] d Ewald = 0.6212874E+00 0.871E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2721254E-04 (-0.4234605E-01)
number of electron 692.0000002 magnetization
augmentation part 29.5023245 magnetization
free energy = -0.142860753529E+04 energy without entropy= -0.142865663940E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.9112020E-03 (-0.1115557E-02)
number of electron 692.0000002 magnetization
augmentation part 29.5039684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
0.8997
free energy = -0.142860844649E+04 energy without entropy= -0.142865766138E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.5120503E-04 (-0.3430415E-04)
number of electron 692.0000002 magnetization
augmentation part 29.5032316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
1.0333 1.5980
free energy = -0.142860839528E+04 energy without entropy= -0.142865751012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.5440830E-05 (-0.1196306E-04)
number of electron 692.0000002 magnetization
augmentation part 29.5028595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
2.2081 0.9039 0.9039
free energy = -0.142860838984E+04 energy without entropy= -0.142865752181E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1555090E-05 (-0.2586609E-05)
number of electron 692.0000002 magnetization
augmentation part 29.5028595 magnetization
free energy = -0.142860839140E+04 energy without entropy= -0.142865743619E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1592 2 -55.2453 3 -55.2638 4 -57.1822 5 -55.1042
6 -55.3089 7 -55.3251 8 -55.2092 9 -57.2452 10 -57.2658
11 -55.3592 12 -54.4412 13 -54.3215 14 -55.8714 15 -54.3757
16 -54.4907 17 -55.6878 18 -54.2709 19 -54.3649 20 -55.4136
21 -54.4192 22 -54.2584 23 -57.4354 24 -55.5443 25 -55.5398
26 -57.4768 27 -55.4433 28 -55.5512 29 -55.5146 30 -55.3645
31 -57.4093 32 -57.4625 33 -55.3357 34 -54.1367 35 -54.0867
36 -55.4468 37 -53.8991 38 -54.1588 39 -55.5919 40 -54.1602
41 -54.3230 42 -55.2715 43 -54.2830 44 -54.1398 45 -57.3199
46 -55.3440 47 -55.4257 48 -57.3148 49 -55.2930 50 -55.4980
51 -55.2658 52 -55.2129 53 -56.9581 54 -57.5138 55 -55.3881
56 -54.2225 57 -54.3083 58 -55.7177 59 -54.1964 60 -54.2873
61 -55.9985 62 -54.4027 63 -54.5781 64 -55.4257 65 -54.6831
66 -54.5262 67 -57.2355 68 -55.4063 69 -55.4059 70 -57.2968
71 -55.2470 72 -55.3518 73 -55.3956 74 -55.3266 75 -57.3377
76 -57.1896 77 -55.3266 78 -54.1873 79 -54.2369 80 -55.7656
81 -54.1534 82 -54.2020 83 -56.4639 84 -55.0451 85 -55.0367
86 -56.0549 87 -55.1952 88 -54.6381 89 -57.8797 90 -55.6108
91 -55.6172 92 -57.7274 93 -55.4255 94 -55.4528 95 -55.4341
96 -55.4123 97 -57.3593 98 -57.3044 99 -55.4622 100 -54.5573
101 -54.4439 102 -55.8755 103 -54.3268 104 -54.5329 105 -55.4780
106 -53.8064 107 -53.8648 108 -53.6729 109 -53.9971 110 -54.0602
111 -70.2843 112 -70.6195 113 -70.9166 114 -70.8764 115 -70.7022
116 -70.5760 117 -70.6084 118 -70.7048 119 -71.1941 120 -70.8063
121 -77.2666 122 -75.8508 123 -75.8248 124 -75.9445 125 -76.0016
126 -76.8732 127 -76.1067 128 -76.1969 129 -76.1516 130 -76.1651
131 -77.3167 132 -76.0979 133 -75.9504 134 -75.5470 135 -75.7667
136 -77.1983 137 -75.8597 138 -76.0316 139 -76.0266 140 -75.8935
141 -77.1381 142 -76.6986 143 -76.4499 144 -76.0732 145 -75.9904
146 -37.9649 147 -38.1128 148 -37.6242 149 -37.6348 150 -37.7551
151 -37.7657 152 -37.4910 153 -37.5093 154 -37.7487 155 -37.6492
156 -38.4145 157 -38.2222 158 -37.2921 159 -37.4187 160 -36.9686
161 -37.2919 162 -37.3496 163 -37.4311 164 -37.5841 165 -37.4458
166 -38.2963 167 -38.1239 168 -37.2558 169 -37.7282 170 -37.4231
171 -37.4453 172 -37.6313 173 -37.7331 174 -38.0400 175 -37.8741
176 -38.1780 177 -38.2664 178 -37.2780 179 -37.6811 180 -37.3825
181 -37.2079 182 -37.8882 183 -38.1209 184 -38.1865 185 -37.7602
186 -38.3358 187 -38.3725 188 -37.7115 189 -37.7511 190 -37.6085
191 -37.8219 192 -36.9006 193 -37.0514 194 -37.3495 195 -37.5834
196 -39.8643 197 -36.8347
E-fermi : -0.4071 XC(G=0): -7.3480 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9882 2.00000
2 -22.6644 2.00000
3 -22.6605 2.00000
4 -22.6276 2.00000
5 -22.6226 2.00000
6 -22.5790 2.00000
7 -22.5535 2.00000
8 -22.5343 2.00000
9 -22.4672 2.00000
10 -22.4463 2.00000
11 -22.3995 2.00000
12 -22.3958 2.00000
13 -22.3577 2.00000
14 -22.2839 2.00000
15 -22.2307 2.00000
16 -22.1063 2.00000
17 -22.0951 2.00000
18 -21.9797 2.00000
19 -21.9358 2.00000
20 -21.8930 2.00000
21 -21.8901 2.00000
22 -21.8592 2.00000
23 -21.8122 2.00000
24 -21.7477 2.00000
25 -21.5028 2.00000
26 -20.2727 2.00000
27 -19.9514 2.00000
28 -19.8836 2.00000
29 -19.8711 2.00000
30 -19.7780 2.00000
31 -19.7395 2.00000
32 -19.7259 2.00000
33 -19.6916 2.00000
34 -19.6488 2.00000
35 -19.3857 2.00000
36 -18.1642 2.00000
37 -18.1035 2.00000
38 -17.9777 2.00000
39 -17.9333 2.00000
40 -17.7488 2.00000
41 -17.2831 2.00000
42 -17.1333 2.00000
43 -17.1167 2.00000
44 -16.9769 2.00000
45 -16.9061 2.00000
46 -16.8482 2.00000
47 -16.7694 2.00000
48 -16.6940 2.00000
49 -16.5951 2.00000
50 -16.4104 2.00000
51 -16.0240 2.00000
52 -15.9560 2.00000
53 -15.8627 2.00000
54 -15.7571 2.00000
55 -15.6227 2.00000
56 -15.3663 2.00000
57 -15.2738 2.00000
58 -15.2534 2.00000
59 -15.0692 2.00000
60 -15.0056 2.00000
61 -14.9900 2.00000
62 -14.7836 2.00000
63 -14.7533 2.00000
64 -14.7239 2.00000
65 -14.4261 2.00000
66 -14.3333 2.00000
67 -14.2899 2.00000
68 -14.2196 2.00000
69 -14.1972 2.00000
70 -14.1773 2.00000
71 -14.0859 2.00000
72 -14.0330 2.00000
73 -13.9907 2.00000
74 -13.9707 2.00000
75 -13.9276 2.00000
76 -13.8681 2.00000
77 -13.7175 2.00000
78 -13.6501 2.00000
79 -13.4968 2.00000
80 -13.3921 2.00000
81 -13.0459 2.00000
82 -12.9234 2.00000
83 -12.8846 2.00000
84 -12.7871 2.00000
85 -12.6660 2.00000
86 -12.5637 2.00000
87 -12.5500 2.00000
88 -12.5105 2.00000
89 -12.4533 2.00000
90 -12.2940 2.00000
91 -12.1740 2.00000
92 -12.0024 2.00000
93 -11.9662 2.00000
94 -11.7421 2.00000
95 -11.7008 2.00000
96 -11.6223 2.00000
97 -11.4616 2.00000
98 -11.4520 2.00000
99 -11.3251 2.00000
100 -11.2076 2.00000
101 -11.1721 2.00000
102 -11.0731 2.00000
103 -11.0430 2.00000
104 -10.9927 2.00000
105 -10.9738 2.00000
106 -10.9004 2.00000
107 -10.8353 2.00000
108 -10.6905 2.00000
109 -10.6507 2.00000
110 -10.5744 2.00000
111 -10.5469 2.00000
112 -10.5319 2.00000
113 -10.4247 2.00000
114 -10.3796 2.00000
115 -10.3367 2.00000
116 -10.2706 2.00000
117 -10.2679 2.00000
118 -10.2035 2.00000
119 -10.1871 2.00000
120 -10.1043 2.00000
121 -10.0586 2.00000
122 -10.0075 2.00000
123 -9.9229 2.00000
124 -9.8035 2.00000
125 -9.7156 2.00000
126 -9.5740 2.00000
127 -9.4749 2.00000
128 -9.4244 2.00000
129 -9.3340 2.00000
130 -9.2221 2.00000
131 -9.1771 2.00000
132 -9.1184 2.00000
133 -9.0969 2.00000
134 -9.0445 2.00000
135 -8.9505 2.00000
136 -8.8617 2.00000
137 -8.8182 2.00000
138 -8.8010 2.00000
139 -8.7899 2.00000
140 -8.7086 2.00000
141 -8.6974 2.00000
142 -8.4664 2.00000
143 -8.4029 2.00000
144 -8.3461 2.00000
145 -8.2842 2.00000
146 -8.1422 2.00000
147 -8.1077 2.00000
148 -8.0806 2.00000
149 -8.0101 2.00000
150 -7.9039 2.00000
151 -7.8606 2.00000
152 -7.8421 2.00000
153 -7.7956 2.00000
154 -7.7833 2.00000
155 -7.7111 2.00000
156 -7.6687 2.00000
157 -7.6245 2.00000
158 -7.5723 2.00000
159 -7.5269 2.00000
160 -7.4221 2.00000
161 -7.3901 2.00000
162 -7.3437 2.00000
163 -7.2955 2.00000
164 -7.2149 2.00000
165 -7.1954 2.00000
166 -7.1590 2.00000
167 -7.1396 2.00000
168 -7.1234 2.00000
169 -7.1147 2.00000
170 -7.0985 2.00000
171 -7.0552 2.00000
172 -7.0327 2.00000
173 -7.0235 2.00000
174 -7.0023 2.00000
175 -6.9618 2.00000
176 -6.9342 2.00000
177 -6.9125 2.00000
178 -6.8890 2.00000
179 -6.8552 2.00000
180 -6.8216 2.00000
181 -6.8116 2.00000
182 -6.7958 2.00000
183 -6.7493 2.00000
184 -6.7401 2.00000
185 -6.6912 2.00000
186 -6.6859 2.00000
187 -6.6621 2.00000
188 -6.6383 2.00000
189 -6.5895 2.00000
190 -6.5728 2.00000
191 -6.5244 2.00000
192 -6.4782 2.00000
193 -6.4599 2.00000
194 -6.4401 2.00000
195 -6.3984 2.00000
196 -6.3828 2.00000
197 -6.3770 2.00000
198 -6.3548 2.00000
199 -6.3359 2.00000
200 -6.2946 2.00000
201 -6.2706 2.00000
202 -6.2286 2.00000
203 -6.1978 2.00000
204 -6.1834 2.00000
205 -6.1459 2.00000
206 -6.1282 2.00000
207 -6.1032 2.00000
208 -6.0981 2.00000
209 -6.0516 2.00000
210 -6.0235 2.00000
211 -6.0062 2.00000
212 -5.9935 2.00000
213 -5.9517 2.00000
214 -5.9453 2.00000
215 -5.9207 2.00000
216 -5.9036 2.00000
217 -5.8917 2.00000
218 -5.8703 2.00000
219 -5.8500 2.00000
220 -5.8276 2.00000
221 -5.8006 2.00000
222 -5.7689 2.00000
223 -5.7575 2.00000
224 -5.7123 2.00000
225 -5.6939 2.00000
226 -5.6840 2.00000
227 -5.6390 2.00000
228 -5.6199 2.00000
229 -5.5758 2.00000
230 -5.5528 2.00000
231 -5.5336 2.00000
232 -5.5214 2.00000
233 -5.5178 2.00000
234 -5.4615 2.00000
235 -5.4498 2.00000
236 -5.3995 2.00000
237 -5.3787 2.00000
238 -5.3567 2.00000
239 -5.3275 2.00000
240 -5.3092 2.00000
241 -5.2842 2.00000
242 -5.2561 2.00000
243 -5.2411 2.00000
244 -5.2134 2.00000
245 -5.1901 2.00000
246 -5.1809 2.00000
247 -5.1194 2.00000
248 -5.1035 2.00000
249 -5.0968 2.00000
250 -5.0792 2.00000
251 -5.0564 2.00000
252 -5.0145 2.00000
253 -4.9816 2.00000
254 -4.9672 2.00000
255 -4.9393 2.00000
256 -4.9202 2.00000
257 -4.8535 2.00000
258 -4.8421 2.00000
259 -4.8172 2.00000
260 -4.7850 2.00000
261 -4.7711 2.00000
262 -4.7402 2.00000
263 -4.6956 2.00000
264 -4.6440 2.00000
265 -4.6290 2.00000
266 -4.5630 2.00000
267 -4.4924 2.00000
268 -4.4014 2.00000
269 -4.3435 2.00000
270 -4.3196 2.00000
271 -4.2954 2.00000
272 -4.1489 2.00000
273 -4.1453 2.00000
274 -4.1126 2.00000
275 -4.0812 2.00000
276 -3.9943 2.00000
277 -3.9908 2.00000
278 -3.8703 2.00000
279 -3.8153 2.00000
280 -3.7160 2.00000
281 -3.6079 2.00000
282 -3.5654 2.00000
283 -3.4510 2.00000
284 -3.4445 2.00000
285 -3.4276 2.00000
286 -3.4070 2.00000
287 -3.2723 2.00000
288 -3.1370 2.00000
289 -3.0665 2.00000
290 -2.9904 2.00000
291 -2.9330 2.00000
292 -2.9055 2.00000
293 -2.8743 2.00000
294 -2.8705 2.00000
295 -2.8505 2.00000
296 -2.8136 2.00000
297 -2.7865 2.00000
298 -2.7570 2.00000
299 -2.7457 2.00000
300 -2.6835 2.00000
301 -2.6370 2.00000
302 -2.6305 2.00000
303 -2.6031 2.00000
304 -2.5642 2.00000
305 -2.5190 2.00000
306 -2.4948 2.00000
307 -2.4767 2.00000
308 -2.3943 2.00000
309 -2.3805 2.00000
310 -2.3743 2.00000
311 -2.3593 2.00000
312 -2.3250 2.00000
313 -2.3012 2.00000
314 -2.2947 2.00000
315 -2.2400 2.00000
316 -2.2249 2.00000
317 -2.1933 2.00000
318 -2.0749 2.00000
319 -1.9890 2.00000
320 -1.9415 2.00000
321 -1.9003 2.00000
322 -1.8631 2.00000
323 -1.8515 2.00000
324 -1.8203 2.00000
325 -1.8088 2.00000
326 -1.7952 2.00000
327 -1.7769 2.00000
328 -1.7467 2.00000
329 -1.6905 2.00000
330 -1.6501 2.00000
331 -1.6440 2.00000
332 -1.5659 2.00000
333 -1.5557 2.00000
334 -1.5079 2.00000
335 -1.5009 2.00000
336 -1.4746 2.00000
337 -1.4583 2.00000
338 -1.4154 2.00000
339 -1.3954 2.00000
340 -1.3220 2.00000
341 -1.2144 2.00000
342 -0.9030 2.00253
343 -0.7302 2.04471
344 -0.6584 2.07061
345 -0.5648 1.97422
346 -0.5438 1.90792
347 0.4892 -0.00000
348 0.5874 -0.00000
349 0.7863 -0.00000
350 0.8432 -0.00000
351 1.0202 -0.00000
352 1.1503 -0.00000
353 1.6028 -0.00000
354 1.6196 -0.00000
355 1.7707 -0.00000
356 1.7949 -0.00000
357 1.8463 -0.00000
358 1.9097 -0.00000
359 1.9251 -0.00000
360 2.1131 -0.00000
361 2.1725 -0.00000
362 2.6801 -0.00000
363 2.9160 -0.00000
364 3.0142 -0.00000
365 3.0261 -0.00000
366 3.0778 -0.00000
367 3.1659 -0.00000
368 3.1931 -0.00000
369 3.2230 -0.00000
370 3.3031 -0.00000
371 3.3171 -0.00000
372 3.3567 -0.00000
373 3.3803 -0.00000
374 3.4759 -0.00000
375 3.5447 -0.00000
376 3.5495 -0.00000
377 3.5864 -0.00000
378 3.6108 -0.00000
379 3.6866 -0.00000
380 3.7734 -0.00000
381 3.8138 -0.00000
382 3.9871 -0.00000
383 4.0689 -0.00000
384 4.1687 -0.00000
385 4.3954 -0.00000
386 4.5590 -0.00000
387 4.5932 -0.00000
388 4.6258 -0.00000
389 4.6463 -0.00000
390 4.6640 -0.00000
391 4.7202 -0.00000
392 4.7557 -0.00000
393 4.7965 -0.00000
394 4.8176 -0.00000
395 4.8662 -0.00000
396 4.9346 0.00000
397 4.9527 0.00000
398 4.9792 0.00000
399 5.0019 0.00000
400 5.0254 0.00000
401 5.0389 0.00000
402 5.0869 0.00000
403 5.0995 0.00000
404 5.1316 0.00000
405 5.2150 0.00000
406 5.2396 0.00000
407 5.3644 0.00000
408 5.4139 0.00000
409 5.4598 0.00000
410 5.5268 0.00000
411 5.6004 0.00000
412 5.6607 0.00000
413 5.7004 0.00000
414 5.7948 0.00000
415 5.8715 0.00000
416 5.9383 0.00000
417 5.9812 0.00000
418 6.0779 0.00000
419 6.1454 0.00000
420 6.1666 0.00000
421 6.2098 0.00000
422 6.2699 0.00000
423 6.3197 0.00000
424 6.3546 0.00000
425 6.3612 0.00000
426 6.4254 0.00000
427 6.5073 0.00000
428 6.5561 0.00000
429 6.5901 0.00000
430 6.6663 0.00000
431 6.6955 0.00000
432 6.7135 0.00000
433 6.7269 0.00000
434 6.7718 0.00000
435 6.7876 0.00000
436 6.8477 0.00000
437 6.8799 0.00000
438 6.9082 0.00000
439 6.9314 0.00000
440 6.9912 0.00000
441 6.9993 0.00000
442 7.0297 0.00000
443 7.0735 0.00000
444 7.1249 0.00000
445 7.1372 0.00000
446 7.1709 0.00000
447 7.1900 0.00000
448 7.2219 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.585 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.117 -4.352 -0.452 -0.032 -0.317 -0.105 -0.003 -0.071
-4.352 2.230 0.285 0.053 0.242 0.067 0.003 0.046
-0.452 0.285 1.883 -0.201 0.248 0.203 -0.039 0.035
-0.032 0.053 -0.201 1.396 0.207 -0.039 0.118 0.027
-0.317 0.242 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3752.00994 105.06103 -2963.27405 -202.86893 2267.65552 1114.33760
Hartree 6026.26593 9682.17961 6540.54742 -323.72797 1159.56552 205.73010
E(xc) -2772.16823 -2774.26683 -2772.02953 0.98135 5.80300 4.87252
Local -10901.66709-18511.29136-12267.12430 553.36042 -3355.76678 -1241.21259
n-local -1259.84143 -1258.45369 -1257.56251 -8.14021 0.02884 -5.14217
augment 137.03807 139.39353 140.83590 -0.37544 2.27133 0.26484
Kinetic 11605.25893 11704.38012 11663.25904 -16.96313 -81.27502 -74.92331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3093715 -17.1831972 -19.5336528 2.2661001 -1.7175889 3.9269866
in kB -13.8976342 -11.2066087 -12.7395386 1.4779146 -1.1201843 2.5611184
external PRESSURE = -12.6145938 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.485E+02 -.134E+02 -.769E+02 0.520E+02 0.145E+02 0.792E+02 -.356E+01 -.112E+01 -.226E+01 0.183E-02 -.901E-03 0.104E-02
-.553E+02 0.703E+02 -.959E+02 0.558E+02 -.710E+02 0.965E+02 -.521E+00 0.648E+00 -.574E+00 0.154E-02 -.377E-03 0.419E-03
-.517E+02 -.257E+02 -.184E+02 0.523E+02 0.267E+02 0.181E+02 -.610E+00 -.105E+01 0.213E+00 0.227E-02 -.118E-02 -.369E-04
-.298E+02 -.347E+01 -.340E+01 0.333E+02 0.431E+01 0.604E+01 -.356E+01 -.855E+00 -.263E+01 0.285E-02 -.101E-03 -.126E-02
-.543E+02 -.761E+02 -.464E+01 0.544E+02 0.794E+02 0.299E+01 -.174E+00 -.338E+01 0.166E+01 0.193E-02 -.182E-02 -.198E-03
-.591E+02 -.847E+01 0.219E+01 0.586E+02 0.897E+01 -.332E+01 0.532E+00 -.484E+00 0.113E+01 0.712E-03 -.108E-02 0.769E-04
-.395E+02 0.109E+03 -.436E+02 0.390E+02 -.110E+03 0.433E+02 0.447E+00 0.107E+01 0.267E+00 0.230E-03 -.222E-04 -.301E-03
-.354E+02 0.149E+03 -.125E+03 0.352E+02 -.152E+03 0.126E+03 0.253E+00 0.292E+01 -.118E+01 0.101E-02 0.856E-03 -.466E-03
-.925E+01 0.697E+02 0.266E+02 0.671E+01 -.705E+02 -.301E+02 0.253E+01 0.790E+00 0.345E+01 -.754E-03 0.302E-03 -.619E-03
-.439E+02 0.225E+02 0.224E+02 0.410E+02 -.244E+02 -.252E+02 0.290E+01 0.193E+01 0.286E+01 -.200E-03 -.809E-03 0.193E-04
-.337E+02 0.231E+02 0.849E+01 0.350E+02 -.206E+02 -.295E+01 -.133E+01 -.250E+01 -.554E+01 0.147E-03 0.111E-02 0.137E-02
-.978E+02 -.438E+02 0.117E+03 0.993E+02 0.445E+02 -.118E+03 -.152E+01 -.681E+00 0.128E+01 -.293E-03 0.571E-03 0.117E-02
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.918E+02 -.931E+02 -.195E+01 -.144E+01 0.612E+00 0.783E-04 -.233E-03 0.519E-03
0.362E+02 -.361E+01 0.101E+03 -.363E+02 0.390E+00 -.108E+03 0.112E+00 0.322E+01 0.674E+01 0.527E-03 -.696E-03 0.851E-03
0.148E+03 0.609E+02 -.542E+01 -.149E+03 -.615E+02 0.648E+01 0.134E+01 0.611E+00 -.105E+01 0.117E-02 0.165E-03 0.759E-03
0.129E+03 0.997E+02 0.418E+01 -.130E+03 -.101E+03 -.418E+01 0.145E+01 0.887E+00 -.183E-01 0.775E-03 0.940E-03 0.944E-03
-.133E+02 -.721E+02 0.711E+02 0.169E+02 0.786E+02 -.694E+02 -.362E+01 -.653E+01 -.168E+01 0.306E-03 -.134E-02 -.256E-03
-.104E+03 0.104E+02 0.629E+02 0.106E+03 -.120E+02 -.632E+02 -.194E+01 0.160E+01 0.268E+00 -.105E-02 -.961E-03 -.646E-03
-.140E+03 -.164E+02 0.237E+02 0.142E+03 0.160E+02 -.241E+02 -.223E+01 0.401E+00 0.331E+00 -.119E-02 -.557E-03 -.700E-04
-.255E+02 -.259E+01 0.362E+02 0.229E+02 -.275E+01 -.393E+02 0.254E+01 0.534E+01 0.313E+01 -.146E-02 -.602E-03 0.314E-03
0.633E+02 -.844E+02 0.126E+02 -.648E+02 0.852E+02 -.118E+02 0.144E+01 -.830E+00 -.718E+00 0.493E-03 0.472E-04 0.899E-03
0.927E+02 -.606E+02 0.641E+02 -.947E+02 0.607E+02 -.641E+02 0.196E+01 -.518E-01 0.570E-01 0.100E-02 -.701E-03 0.185E-03
-.345E+02 -.162E+02 -.260E+02 0.354E+02 0.197E+02 0.283E+02 -.930E+00 -.353E+01 -.233E+01 -.601E-03 0.370E-03 0.162E-02
-.433E+02 0.293E+02 -.465E+02 0.442E+02 -.292E+02 0.474E+02 -.964E+00 -.290E-01 -.908E+00 -.141E-02 0.562E-03 0.483E-03
0.352E+02 -.468E+02 -.111E+02 -.357E+02 0.478E+02 0.114E+02 0.471E+00 -.109E+01 -.338E+00 -.104E-02 0.631E-04 0.619E-04
-.286E+02 -.313E+02 -.228E+02 0.302E+02 0.342E+02 0.258E+02 -.155E+01 -.297E+01 -.295E+01 -.119E-02 0.124E-02 0.138E-02
0.107E+03 -.649E+02 -.283E+01 -.109E+03 0.667E+02 0.156E+01 0.231E+01 -.178E+01 0.127E+01 -.631E-03 -.322E-03 -.107E-02
0.987E+02 -.195E+02 -.288E+02 -.996E+02 0.195E+02 0.281E+02 0.908E+00 -.428E-02 0.760E+00 -.770E-03 -.567E-03 -.157E-02
0.288E+02 0.530E+02 -.657E+02 -.284E+02 -.542E+02 0.656E+02 -.385E+00 0.124E+01 0.125E+00 -.504E-03 -.642E-03 -.668E-03
-.478E+02 0.838E+02 -.774E+02 0.502E+02 -.859E+02 0.791E+02 -.246E+01 0.213E+01 -.166E+01 -.152E-02 -.255E-03 -.398E-03
0.829E+02 0.263E+02 -.406E+02 -.850E+02 -.292E+02 0.381E+02 0.204E+01 0.298E+01 0.248E+01 0.235E-04 -.293E-02 -.587E-03
0.645E+02 0.176E+02 -.498E+02 -.658E+02 -.213E+02 0.480E+02 0.126E+01 0.373E+01 0.173E+01 -.217E-02 -.902E-03 -.281E-02
0.789E+02 -.553E+02 -.585E+02 -.747E+02 0.607E+02 0.593E+02 -.418E+01 -.546E+01 -.862E+00 -.125E-02 -.231E-02 -.729E-03
0.263E+02 0.602E+02 -.141E+03 -.259E+02 -.615E+02 0.144E+03 -.412E+00 0.134E+01 -.252E+01 -.298E-03 -.332E-02 0.159E-02
-.401E+02 0.550E+02 -.125E+03 0.412E+02 -.555E+02 0.127E+03 -.106E+01 0.472E+00 -.146E+01 0.627E-03 -.321E-02 0.201E-02
0.710E+02 0.119E+02 -.263E+01 -.764E+02 -.165E+02 0.239E+01 0.540E+01 0.467E+01 0.217E+00 0.449E-03 0.720E-04 -.233E-02
0.117E+03 -.865E+02 0.777E+02 -.117E+03 0.891E+02 -.798E+02 0.625E+00 -.260E+01 0.216E+01 -.175E-02 0.628E-03 -.425E-02
0.135E+03 -.807E+02 0.656E+02 -.136E+03 0.816E+02 -.677E+02 0.106E+01 -.960E+00 0.204E+01 -.191E-02 -.111E-03 -.348E-02
-.426E+02 -.809E+01 -.543E+02 0.443E+02 0.103E+02 0.607E+02 -.170E+01 -.221E+01 -.639E+01 0.215E-02 0.580E-03 0.106E-02
-.163E+03 0.328E+01 0.290E+01 0.165E+03 -.392E+01 -.405E+01 -.201E+01 0.631E+00 0.115E+01 0.417E-02 0.276E-03 0.500E-03
-.189E+03 -.176E+02 -.241E+02 0.192E+03 0.172E+02 0.243E+02 -.216E+01 0.382E+00 -.117E+00 0.339E-02 -.244E-04 0.413E-03
-.769E+02 -.295E+02 0.195E+02 0.762E+02 0.285E+02 -.260E+02 0.692E+00 0.980E+00 0.649E+01 0.762E-03 -.278E-03 0.791E-04
0.808E+02 -.503E+02 -.403E+02 -.822E+02 0.508E+02 0.410E+02 0.139E+01 -.489E+00 -.644E+00 -.107E-02 0.256E-04 0.135E-02
0.129E+03 -.994E+01 -.154E+02 -.132E+03 0.102E+02 0.150E+02 0.210E+01 -.255E+00 0.304E+00 -.125E-02 0.995E-03 0.311E-02
-.291E+02 -.770E+01 -.353E+02 0.289E+02 0.968E+01 0.392E+02 0.268E+00 -.198E+01 -.388E+01 -.889E-03 -.102E-02 0.225E-02
0.485E+02 0.301E+02 0.847E+01 -.493E+02 -.304E+02 -.749E+01 0.845E+00 0.297E+00 -.982E+00 0.802E-03 -.535E-04 0.186E-02
-.522E+02 -.605E+02 0.581E+02 0.528E+02 0.615E+02 -.576E+02 -.620E+00 -.976E+00 -.478E+00 0.113E-02 -.413E-03 0.246E-02
-.408E+02 -.479E+02 0.123E+02 0.400E+02 0.486E+02 -.817E+01 0.748E+00 -.700E+00 -.410E+01 0.243E-02 0.835E-03 0.214E-02
-.103E+03 -.784E+02 0.987E+02 0.105E+03 0.803E+02 -.988E+02 -.241E+01 -.183E+01 0.131E+00 0.105E-02 -.126E-02 0.815E-03
-.197E+02 -.173E+02 0.918E+02 0.205E+02 0.172E+02 -.924E+02 -.778E+00 0.625E-01 0.610E+00 0.193E-02 -.808E-03 0.215E-03
0.114E+03 0.453E+02 0.794E+02 -.115E+03 -.460E+02 -.797E+02 0.901E+00 0.685E+00 0.304E+00 0.851E-03 -.596E-03 0.527E-03
0.139E+03 0.834E+02 0.267E+02 -.141E+03 -.857E+02 -.264E+02 0.257E+01 0.224E+01 -.259E+00 0.108E-02 -.348E-03 0.366E-03
0.741E+02 0.295E+02 0.628E+02 -.728E+02 -.306E+02 -.664E+02 -.120E+01 0.116E+01 0.359E+01 -.472E-03 -.111E-03 -.130E-02
-.182E+02 -.441E+02 0.121E+02 0.172E+02 0.475E+02 -.166E+02 0.993E+00 -.341E+01 0.451E+01 0.444E-02 0.594E-03 0.280E-03
0.380E+02 -.161E+02 -.688E+02 -.397E+02 0.178E+02 0.745E+02 0.169E+01 -.173E+01 -.570E+01 0.410E-03 0.152E-02 -.121E-02
0.161E+03 0.211E+02 0.523E+01 -.164E+03 -.218E+02 -.677E+01 0.241E+01 0.732E+00 0.152E+01 -.187E-02 0.138E-02 -.108E-02
0.157E+03 0.156E+02 -.276E+02 -.159E+03 -.162E+02 0.274E+02 0.152E+01 0.612E+00 0.252E+00 -.178E-02 0.128E-02 -.902E-03
-.155E+02 -.385E+02 -.262E+02 0.173E+02 0.367E+02 0.190E+02 -.176E+01 0.179E+01 0.727E+01 0.444E-03 0.133E-02 -.146E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.170E+01 -.707E+00 -.886E+00 0.110E-02 0.154E-02 -.244E-03
-.144E+03 -.397E+02 -.996E+02 0.147E+03 0.394E+02 0.999E+02 -.225E+01 0.274E+00 -.351E+00 0.188E-02 0.165E-02 -.551E-03
0.313E+01 -.254E+02 -.154E+02 -.917E+01 0.288E+02 0.178E+02 0.602E+01 -.343E+01 -.240E+01 -.694E-03 -.835E-04 -.271E-03
0.369E+02 -.372E+02 0.104E+03 -.374E+02 0.378E+02 -.107E+03 0.467E+00 -.558E+00 0.262E+01 -.166E-02 -.518E-03 -.911E-03
0.968E+02 -.618E+02 0.128E+03 -.977E+02 0.627E+02 -.129E+03 0.881E+00 -.927E+00 0.108E+01 -.191E-02 -.529E-03 -.295E-03
0.314E+02 0.406E+02 0.473E+02 -.278E+02 -.444E+02 -.503E+02 -.364E+01 0.387E+01 0.303E+01 -.144E-02 0.299E-04 0.717E-03
-.168E+02 0.502E+02 -.115E+03 0.168E+02 -.500E+02 0.116E+03 0.369E-01 -.209E+00 -.925E+00 -.196E-02 0.612E-03 0.912E-03
-.754E+02 0.539E+02 -.953E+02 0.764E+02 -.546E+02 0.964E+02 -.975E+00 0.784E+00 -.112E+01 -.922E-03 -.576E-04 0.988E-04
0.555E+02 -.119E+01 0.406E+02 -.572E+02 0.383E+01 -.378E+02 0.165E+01 -.270E+01 -.280E+01 -.237E-03 0.108E-02 0.162E-02
0.829E+02 0.514E+02 0.435E+02 -.841E+02 -.519E+02 -.431E+02 0.112E+01 0.558E+00 -.405E+00 0.269E-04 0.177E-02 0.167E-02
-.304E+02 -.231E+02 0.202E+02 0.306E+02 0.240E+02 -.195E+02 -.144E+00 -.952E+00 -.659E+00 -.629E-03 0.539E-03 0.100E-02
0.393E+02 -.102E+02 0.200E+02 -.418E+02 0.119E+02 -.169E+02 0.244E+01 -.176E+01 -.307E+01 -.136E-03 0.181E-02 0.220E-02
-.117E+03 -.447E+02 -.461E+01 0.120E+03 0.469E+02 0.455E+01 -.264E+01 -.209E+01 0.763E-01 -.101E-02 0.189E-03 -.322E-03
-.801E+02 0.188E+02 -.191E+02 0.812E+02 -.186E+02 0.187E+02 -.109E+01 -.261E+00 0.356E+00 -.816E-03 -.846E-04 -.127E-02
0.579E+02 0.927E+02 0.146E-01 -.585E+02 -.935E+02 -.746E+00 0.557E+00 0.756E+00 0.724E+00 -.757E-03 0.105E-02 -.857E-04
0.139E+03 0.972E+02 0.386E+02 -.141E+03 -.990E+02 -.388E+02 0.238E+01 0.176E+01 0.192E+00 0.362E-03 0.105E-02 0.214E-03
-.743E+01 0.756E+02 0.318E+01 0.995E+01 -.778E+02 -.587E+01 -.246E+01 0.225E+01 0.269E+01 -.124E-02 -.108E-02 -.133E-02
-.529E+02 0.447E+02 -.431E+02 0.541E+02 -.476E+02 0.402E+02 -.119E+01 0.289E+01 0.293E+01 -.867E-04 0.235E-04 -.201E-02
-.185E+02 0.129E+01 -.744E+02 0.154E+02 0.402E+01 0.765E+02 0.299E+01 -.531E+01 -.210E+01 -.550E-03 0.509E-03 -.164E-02
0.770E+02 0.657E+02 0.532E+02 -.787E+02 -.673E+02 -.546E+02 0.177E+01 0.163E+01 0.146E+01 0.156E-02 -.182E-03 -.181E-02
0.716E+02 0.626E+02 0.149E+02 -.736E+02 -.635E+02 -.152E+02 0.205E+01 0.817E+00 0.319E+00 0.257E-02 0.402E-04 -.173E-02
-.753E+02 0.325E+02 -.643E+02 0.786E+02 -.391E+02 0.629E+02 -.330E+01 0.657E+01 0.133E+01 0.215E-02 0.148E-02 -.681E-03
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.676E+02 0.145E+03 -.170E+01 -.119E+01 -.884E+00 -.166E-04 0.132E-02 -.853E-03
-.154E+03 -.245E+02 -.147E+03 0.157E+03 0.246E+02 0.148E+03 -.253E+01 -.125E+00 -.147E+01 -.505E-03 0.671E-03 -.137E-02
-.479E+02 -.550E+02 0.338E+02 0.449E+02 0.548E+02 -.377E+02 0.299E+01 0.135E+00 0.388E+01 0.130E-02 -.168E-02 0.115E-02
0.107E+01 -.710E+02 -.456E+02 -.426E+00 0.722E+02 0.475E+02 -.665E+00 -.120E+01 -.201E+01 0.285E-02 -.607E-03 0.574E-03
0.118E+03 0.211E+01 0.135E+02 -.120E+03 -.323E+01 -.127E+02 0.201E+01 0.110E+01 -.739E+00 0.100E-02 0.963E-03 -.250E-03
-.219E+02 0.775E+01 0.832E+02 0.256E+02 -.112E+02 -.796E+02 -.368E+01 0.348E+01 -.362E+01 0.106E-02 0.775E-03 0.873E-03
-.846E+02 -.708E+02 0.156E+03 0.862E+02 0.714E+02 -.158E+03 -.160E+01 -.605E+00 0.141E+01 0.718E-03 0.652E-03 0.649E-03
-.136E+03 -.558E+02 0.690E+02 0.139E+03 0.556E+02 -.691E+02 -.315E+01 0.176E+00 0.109E+00 0.131E-02 -.139E-03 0.250E-03
0.406E+02 -.237E+02 0.553E+02 -.412E+02 0.281E+02 -.578E+02 0.579E+00 -.440E+01 0.248E+01 0.119E-03 0.175E-02 0.102E-02
0.102E+02 -.263E+02 -.195E+02 -.109E+02 0.278E+02 0.194E+02 0.699E+00 -.150E+01 0.448E-01 0.266E-03 0.700E-03 0.422E-03
-.759E+02 0.737E+01 0.111E+03 0.760E+02 -.649E+01 -.112E+03 -.729E-01 -.871E+00 0.138E+01 0.602E-03 0.605E-03 0.109E-02
-.158E+02 -.262E+02 0.963E+02 0.134E+02 0.302E+02 -.978E+02 0.232E+01 -.399E+01 0.158E+01 0.111E-02 0.180E-02 0.129E-03
-.132E+03 0.538E+02 0.166E+03 0.133E+03 -.544E+02 -.169E+03 -.898E+00 0.597E+00 0.295E+01 -.280E-03 -.324E-04 0.957E-03
-.104E+03 0.534E+02 0.796E+02 0.105E+03 -.542E+02 -.803E+02 -.530E+00 0.725E+00 0.719E+00 -.131E-02 -.592E-03 0.127E-02
-.438E+02 -.328E+01 -.803E+02 0.440E+02 0.296E+01 0.811E+02 -.207E+00 0.322E+00 -.830E+00 -.155E-02 -.647E-03 0.166E-03
0.246E+02 -.378E+02 -.135E+03 -.262E+02 0.387E+02 0.138E+03 0.160E+01 -.882E+00 -.266E+01 -.795E-03 -.232E-03 -.107E-03
-.175E+02 0.207E+02 -.452E+02 0.197E+02 -.243E+02 0.463E+02 -.225E+01 0.361E+01 -.111E+01 -.204E-02 -.824E-03 0.285E-03
-.277E+02 0.704E+02 0.359E+02 0.302E+02 -.734E+02 -.336E+02 -.252E+01 0.303E+01 -.235E+01 -.156E-02 -.169E-03 0.186E-02
0.402E+02 -.328E+02 0.618E+02 -.433E+02 0.377E+02 -.642E+02 0.316E+01 -.489E+01 0.233E+01 -.287E-02 0.284E-03 0.552E-03
0.658E+02 0.829E+02 0.156E+03 -.664E+02 -.846E+02 -.157E+03 0.605E+00 0.163E+01 0.112E+01 -.209E-02 0.200E-02 0.312E-02
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.162E+03 0.983E+00 0.838E+00 0.171E+01 -.220E-02 0.363E-02 0.281E-02
0.184E+02 0.141E+02 0.304E+02 -.141E+02 -.196E+02 -.290E+02 -.432E+01 0.549E+01 -.133E+01 -.456E-02 0.369E-02 -.369E-03
-.892E+01 -.110E+03 -.657E+02 0.923E+01 0.112E+03 0.670E+02 -.303E+00 -.190E+01 -.126E+01 -.458E-02 -.529E-03 -.344E-02
-.450E+02 -.957E+02 -.714E+02 0.459E+02 0.964E+02 0.727E+02 -.906E+00 -.685E+00 -.134E+01 -.345E-02 -.103E-02 -.175E-02
0.631E+02 -.376E+01 0.316E+02 -.671E+02 0.570E+01 -.381E+02 0.405E+01 -.194E+01 0.648E+01 0.543E-03 -.126E-02 0.247E-02
0.112E+03 -.475E+02 -.873E+02 -.114E+03 0.485E+02 0.892E+02 0.188E+01 -.989E+00 -.189E+01 0.411E-02 -.330E-02 -.681E-03
0.109E+03 -.732E+02 -.423E+02 -.110E+03 0.739E+02 0.419E+02 0.970E+00 -.688E+00 0.321E+00 0.349E-02 -.200E-02 -.928E-03
0.454E+02 -.437E+02 0.307E+02 -.467E+02 0.445E+02 -.325E+02 0.128E+01 -.838E+00 0.175E+01 0.138E-02 -.931E-03 0.154E-03
-.279E+02 0.443E+02 0.589E+02 0.275E+02 -.441E+02 -.600E+02 0.304E+00 -.217E+00 0.109E+01 -.207E-02 0.882E-03 0.197E-02
-.618E+02 0.709E+02 0.539E+02 0.629E+02 -.713E+02 -.551E+02 -.105E+01 0.439E+00 0.122E+01 -.295E-02 0.107E-02 0.348E-02
0.109E+03 0.515E+01 0.641E+02 -.114E+03 -.498E+01 -.656E+02 0.485E+01 -.169E+00 0.152E+01 0.182E-02 -.148E-02 -.302E-03
-.130E+03 0.351E+02 -.896E+01 0.139E+03 -.363E+02 0.790E+01 -.832E+01 0.116E+01 0.108E+01 -.115E-02 0.245E-03 0.184E-03
-.405E+02 0.386E+02 0.494E+02 0.422E+02 -.402E+02 -.524E+02 -.177E+01 0.159E+01 0.302E+01 -.268E-02 0.705E-03 0.893E-03
0.826E+02 -.725E+02 -.120E+03 -.837E+02 0.750E+02 0.124E+03 0.111E+01 -.250E+01 -.472E+01 -.169E-02 -.337E-02 -.214E-02
-.974E+02 -.136E+02 0.724E+02 0.101E+03 0.125E+02 -.747E+02 -.356E+01 0.107E+01 0.229E+01 0.877E-03 -.736E-03 0.199E-02
0.701E+02 0.180E+01 -.739E+02 -.684E+02 -.324E+01 0.759E+02 -.166E+01 0.144E+01 -.192E+01 0.594E-03 -.471E-03 -.399E-02
0.314E+02 0.629E+02 0.116E+03 -.331E+02 -.646E+02 -.120E+03 0.170E+01 0.174E+01 0.352E+01 0.167E-03 0.534E-03 0.199E-02
-.717E+00 0.213E+02 -.135E+03 0.112E+01 -.218E+02 0.141E+03 -.417E+00 0.500E+00 -.539E+01 -.180E-02 -.755E-03 -.238E-02
0.919E+01 0.880E+02 0.821E+02 -.121E+02 -.947E+02 -.843E+02 0.287E+01 0.671E+01 0.225E+01 0.236E-02 0.221E-02 0.141E-02
0.654E+02 -.288E+02 0.680E+02 -.665E+02 0.295E+02 -.698E+02 0.106E+01 -.656E+00 0.177E+01 -.297E-02 0.715E-03 0.513E-03
0.134E+03 0.966E+01 0.194E+02 -.159E+03 -.249E+02 0.108E+02 0.245E+02 0.153E+02 -.302E+02 0.108E-02 -.296E-02 0.111E-02
0.662E+02 0.173E+03 -.168E+03 -.860E+02 -.223E+03 0.181E+03 0.198E+02 0.497E+02 -.124E+02 0.159E-02 0.129E-02 0.315E-03
0.710E+02 -.186E+03 0.238E+03 -.815E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.350E+02 0.348E-02 -.539E-03 -.452E-02
-.281E+02 0.285E+03 -.141E+03 0.373E+02 -.329E+03 0.176E+03 -.916E+01 0.434E+02 -.344E+02 -.137E-02 0.711E-03 -.353E-03
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.286E+02 -.141E+02 -.534E+02 0.729E+01 0.128E-05 -.450E-03 0.398E-03
-.644E+02 -.234E+02 0.106E+03 0.845E+02 0.356E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 0.205E-02 -.481E-03 -.677E-02
-.106E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.115E-02 -.828E-03 0.123E-02
0.160E+03 -.638E+02 0.176E+03 -.198E+03 0.805E+02 -.212E+03 0.381E+02 -.166E+02 0.362E+02 -.478E-04 0.247E-03 0.390E-02
-.117E+03 0.832E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.421E+02 0.177E+02 -.324E+02 -.189E-02 -.160E-02 -.205E-02
0.181E+03 -.204E+03 -.987E+02 -.214E+03 0.248E+03 0.895E+02 0.329E+02 -.441E+02 0.916E+01 -.968E-03 -.809E-03 -.449E-02
-.156E+03 -.254E+02 -.142E+03 0.187E+03 0.177E+02 0.170E+03 -.312E+02 0.774E+01 -.279E+02 -.236E-02 0.380E-02 0.355E-02
-.222E+02 0.217E+03 0.110E+02 -.450E+01 -.263E+03 -.210E+02 0.267E+02 0.461E+02 0.101E+02 -.224E-02 -.133E-02 0.126E-02
-.248E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.493E-02 0.125E-02 -.233E-03
0.347E+03 0.132E+03 0.835E+01 -.397E+03 -.152E+03 0.143E+01 0.501E+02 0.201E+02 -.977E+01 0.366E-02 0.434E-02 -.367E-02
-.254E+03 -.988E+02 -.263E+03 0.286E+03 0.103E+03 0.304E+03 -.315E+02 -.375E+01 -.409E+02 0.161E-02 -.330E-02 -.994E-03
-.213E+03 -.567E+02 -.192E+03 0.234E+03 0.830E+02 0.217E+03 -.209E+02 -.263E+02 -.247E+02 0.155E-02 0.356E-02 -.174E-03
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.169E+03 0.337E+02 0.442E+02 0.131E+02 -.286E-02 -.464E-02 -.124E-02
-.112E+03 -.680E+02 0.194E+03 0.156E+03 0.933E+02 -.214E+03 -.440E+02 -.253E+02 0.199E+02 -.492E-03 0.192E-02 0.355E-02
0.219E+03 0.159E+03 0.161E+02 -.270E+03 -.178E+03 -.689E+01 0.507E+02 0.186E+02 -.924E+01 0.539E-02 0.584E-03 -.213E-02
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.385E+02 -.381E+02 -.158E+02 -.400E-03 0.302E-02 -.184E-02
0.113E+03 -.963E+02 -.957E+02 -.122E+03 0.124E+03 0.129E+03 0.845E+01 -.275E+02 -.331E+02 0.201E-03 -.316E-02 -.146E-02
0.221E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.180E+03 0.258E+02 0.106E+02 -.453E+02 0.148E-02 0.139E-02 0.109E-02
-.228E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 0.449E-03 0.146E-02 0.482E-03
0.893E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.332E-02 -.237E-02 -.544E-03
-.119E+02 0.821E+02 0.273E+03 0.189E+02 -.816E+02 -.329E+03 -.707E+01 -.438E+00 0.558E+02 -.105E-02 -.331E-03 0.174E-02
-.106E+02 -.424E+02 0.233E+01 0.108E+02 0.480E+02 -.461E+01 -.225E+00 -.555E+01 0.227E+01 0.569E-03 -.352E-03 -.290E-03
-.429E+01 0.565E+02 -.477E+02 0.376E+01 -.618E+02 0.501E+02 0.521E+00 0.535E+01 -.244E+01 0.288E-03 0.362E-03 -.275E-03
-.423E+02 -.145E+02 0.543E+02 0.458E+02 0.160E+02 -.588E+02 -.341E+01 -.150E+01 0.454E+01 -.213E-03 0.214E-03 0.415E-03
-.245E+02 -.429E+02 0.189E+02 0.284E+02 0.473E+02 -.185E+02 -.382E+01 -.441E+01 -.462E+00 0.346E-04 0.989E-04 0.215E-04
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.362E+01 0.114E+01 -.435E+01 0.344E-03 -.699E-04 0.228E-03
0.566E+02 0.470E+02 -.285E+01 -.606E+02 -.512E+02 0.228E+01 0.394E+01 0.426E+01 0.569E+00 0.233E-03 0.196E-03 0.181E-03
-.351E+02 0.261E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.431E+01 0.180E+01 -.250E-03 -.235E-03 -.136E-03
-.641E+02 -.496E+01 -.104E+01 0.699E+02 0.516E+01 0.157E+01 -.585E+01 -.198E+00 -.520E+00 -.221E-03 -.136E-03 -.145E-04
0.293E+02 -.354E+02 -.112E+02 -.326E+02 0.396E+02 0.134E+02 0.336E+01 -.422E+01 -.225E+01 0.141E-03 0.239E-04 0.310E-03
0.444E+02 0.738E+00 0.175E+02 -.502E+02 -.154E+01 -.175E+02 0.578E+01 0.810E+00 0.198E-01 0.787E-04 -.233E-03 0.149E-03
0.402E+02 -.229E+02 0.239E+01 -.443E+02 0.263E+02 -.492E+01 0.417E+01 -.334E+01 0.254E+01 -.135E-03 -.135E-05 -.179E-03
-.240E+02 0.313E+02 -.248E+02 0.283E+02 -.346E+02 0.273E+02 -.428E+01 0.329E+01 -.250E+01 -.427E-03 0.108E-03 -.151E-03
-.272E+01 0.383E+02 -.613E+02 0.286E+01 -.428E+02 0.653E+02 -.141E+00 0.449E+01 -.398E+01 0.510E-05 -.541E-03 0.268E-03
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.599E+02 -.409E+01 0.244E+00 -.414E+01 0.618E-03 -.671E-03 0.674E-03
0.326E+02 -.253E+02 0.333E+02 -.329E+02 0.299E+02 -.370E+02 0.277E+00 -.469E+01 0.371E+01 -.299E-03 0.252E-03 -.860E-03
0.409E+02 -.273E+02 0.348E+02 -.453E+02 0.279E+02 -.387E+02 0.439E+01 -.595E+00 0.391E+01 -.554E-03 -.115E-03 -.781E-03
-.564E+02 0.218E+01 0.156E+02 0.607E+02 -.355E+01 -.193E+02 -.435E+01 0.136E+01 0.369E+01 0.110E-02 -.146E-04 -.202E-03
-.714E+02 -.896E+01 -.119E+02 0.770E+02 0.915E+01 0.136E+02 -.561E+01 -.196E+00 -.167E+01 0.102E-02 -.281E-05 0.167E-03
0.456E+02 -.284E+02 -.236E+02 -.499E+02 0.299E+02 0.271E+02 0.431E+01 -.154E+01 -.357E+01 -.480E-03 -.681E-04 0.318E-03
0.753E+02 -.216E+01 0.931E+01 -.808E+02 0.178E+01 -.110E+02 0.559E+01 0.381E+00 0.166E+01 -.794E-03 0.325E-03 0.440E-03
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.253E+00 0.223E-03 -.158E-03 0.269E-03
0.485E+02 0.327E+02 -.599E+01 -.532E+02 -.363E+02 0.622E+01 0.468E+01 0.360E+01 -.220E+00 -.658E-04 -.194E-03 0.917E-04
0.659E+02 0.176E+02 0.128E+02 -.700E+02 -.198E+02 -.166E+02 0.417E+01 0.216E+01 0.375E+01 -.698E-03 0.204E-03 -.465E-03
0.657E+02 0.125E+02 -.857E+01 -.713E+02 -.128E+02 0.101E+02 0.556E+01 0.240E+00 -.156E+01 -.995E-03 0.121E-03 0.510E-05
-.624E+02 -.322E+02 -.494E+02 0.664E+02 0.339E+02 0.533E+02 -.404E+01 -.167E+01 -.382E+01 0.508E-03 0.279E-03 -.569E-04
-.711E+02 -.846E+01 -.315E+02 0.769E+02 0.823E+01 0.302E+02 -.575E+01 0.234E+00 0.134E+01 0.875E-03 0.270E-03 -.463E-03
0.115E+02 -.703E+01 0.423E+02 -.107E+02 0.734E+01 -.482E+02 -.763E+00 -.304E+00 0.588E+01 -.368E-03 -.470E-04 -.337E-03
0.484E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.282E+01 0.332E+01 -.406E-03 -.141E-03 -.150E-03
-.176E+01 0.146E+02 -.595E+02 0.130E+01 -.143E+02 0.652E+02 0.463E+00 -.226E+00 -.569E+01 -.395E-03 0.241E-03 0.280E-03
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.266E+01 -.319E+01 0.499E-04 -.113E-03 0.204E-03
-.407E+02 -.253E+02 -.971E+01 0.454E+02 0.289E+02 0.981E+01 -.473E+01 -.359E+01 -.103E+00 -.186E-03 0.421E-04 -.111E-03
0.557E+02 0.323E+02 0.182E+02 -.606E+02 -.356E+02 -.183E+02 0.486E+01 0.337E+01 0.103E+00 0.599E-04 0.348E-03 0.222E-03
0.414E+02 0.312E+02 0.386E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.243E+01 0.486E-03 -.587E-04 -.290E-03
0.478E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.122E+02 0.588E+01 0.335E-01 0.826E+00 0.471E-03 0.304E-04 -.453E-03
-.456E+02 -.332E+02 -.476E+02 0.484E+02 0.375E+02 0.503E+02 -.283E+01 -.426E+01 -.278E+01 0.127E-03 0.307E-03 -.458E-04
-.680E+02 -.696E+01 -.523E+02 0.737E+02 0.630E+01 0.539E+02 -.575E+01 0.666E+00 -.154E+01 -.472E-04 0.124E-03 -.181E-03
0.645E+01 -.261E+02 -.576E+02 -.816E+01 0.277E+02 0.628E+02 0.172E+01 -.167E+01 -.517E+01 0.667E-03 0.143E-04 -.400E-03
0.734E+02 0.116E+02 -.190E-01 -.792E+02 -.124E+02 0.116E+01 0.574E+01 0.806E+00 -.113E+01 0.358E-04 0.223E-03 -.522E-04
-.341E+02 -.271E+02 0.653E+02 0.356E+02 0.295E+02 -.705E+02 -.153E+01 -.248E+01 0.514E+01 0.226E-03 0.227E-03 0.237E-03
-.419E+02 -.184E+02 0.142E+02 0.477E+02 0.195E+02 -.152E+02 -.576E+01 -.110E+01 0.983E+00 0.269E-03 0.398E-04 0.213E-03
-.409E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.685E+02 -.234E+01 0.135E+01 0.524E+01 0.118E-03 -.576E-04 0.172E-03
0.244E+02 -.179E+02 -.570E+02 -.269E+02 0.193E+02 0.622E+02 0.241E+01 -.138E+01 -.522E+01 -.243E-03 -.812E-04 -.132E-03
0.229E+02 0.498E+02 0.548E+02 -.230E+02 -.548E+02 -.579E+02 0.546E-01 0.503E+01 0.301E+01 -.503E-03 0.316E-03 0.640E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.660E+02 0.353E+01 0.632E+00 0.462E+01 -.312E-03 0.816E-03 0.622E-03
-.193E+00 -.461E+02 -.372E+02 0.923E-01 0.512E+02 0.401E+02 0.103E+00 -.506E+01 -.295E+01 -.837E-03 -.624E-03 -.740E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.501E+00 -.476E+01 -.494E-03 -.273E-03 -.107E-03
0.381E+02 -.159E+02 -.446E+02 -.402E+02 0.172E+02 0.500E+02 0.211E+01 -.136E+01 -.534E+01 0.726E-03 -.663E-03 -.702E-03
0.442E+02 -.292E+02 -.178E+02 -.491E+02 0.323E+02 0.183E+02 0.484E+01 -.308E+01 -.424E+00 0.442E-03 -.148E-03 -.286E-03
-.145E+02 0.259E+02 0.249E+02 0.167E+02 -.274E+02 -.300E+02 -.222E+01 0.150E+01 0.507E+01 -.436E-03 0.271E-03 0.259E-03
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.385E+02 -.214E+02 -.495E+01 0.291E+01 0.477E+00 -.106E-02 0.434E-03 0.578E-03
0.565E+02 0.246E+01 0.317E+02 -.621E+02 -.430E+01 -.360E+02 0.560E+01 0.183E+01 0.430E+01 -.554E-03 -.328E-03 -.728E-03
0.969E+01 -.183E+02 0.179E+02 -.126E+02 0.201E+02 -.228E+02 0.290E+01 -.182E+01 0.484E+01 0.439E-03 -.221E-03 0.216E-03
-----------------------------------------------------------------------------------------------
0.838E+01 0.487E+01 0.607E+02 -.107E-12 0.355E-14 -.892E-12 -.841E+01 -.492E+01 -.606E+02 0.243E-02 0.125E-02 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66748 5.99205 11.87109 0.001171 0.009332 -0.001146
0.29845 6.68924 12.46749 0.005978 -0.006954 0.014993
0.38614 7.96405 11.88945 0.004804 0.001380 0.006964
12.84209 8.08101 10.85949 0.002881 -0.015507 0.009361
1.31257 8.90520 12.32520 -0.004065 -0.008743 0.000560
2.12759 8.48852 13.37178 0.000677 0.010979 -0.005273
2.05337 7.20513 0.46063 -0.008136 -0.010661 -0.000555
1.14251 6.25463 0.01409 -0.001314 -0.003703 0.003822
2.90895 7.17213 1.67536 -0.000741 -0.008534 0.006759
3.02667 9.31687 0.74135 -0.005725 -0.005171 -0.001645
3.67634 9.06592 3.10758 -0.002661 0.005480 -0.001116
4.61244 10.08822 3.25085 0.004705 0.007565 -0.010686
4.69815 10.80009 4.44874 0.006077 0.010880 0.007437
3.84296 10.46906 5.49766 -0.005057 -0.007762 -0.000548
2.91216 9.43113 5.36331 -0.008604 0.000245 0.014520
2.82985 8.73096 4.17371 -0.016938 -0.015403 -0.012698
4.49016 12.26996 7.01595 0.015317 -0.002678 0.009050
5.87860 12.37243 7.04775 0.001202 -0.004159 -0.003018
6.45990 0.03153 7.62160 0.034980 -0.014297 -0.004167
5.65217 1.03972 8.14929 -0.016126 -0.005361 -0.001374
4.25929 0.94421 8.07235 -0.002088 0.021227 0.013496
3.68496 13.29311 7.50243 -0.045430 0.013590 0.004584
7.21534 2.06208 9.84133 -0.003596 -0.005188 -0.001293
7.33485 3.43157 10.41318 -0.006365 0.008731 0.003818
6.37248 4.24557 9.80744 -0.000635 -0.002187 -0.002713
5.68223 3.44970 8.76921 0.017396 -0.006467 0.016987
6.16845 5.57532 10.16253 -0.003352 0.021083 -0.000333
7.04493 6.05938 11.12617 0.015713 -0.003932 0.002068
8.02640 5.25285 11.70786 0.007938 -0.000032 0.002288
8.19596 3.90858 11.39534 0.016606 -0.002877 0.013080
8.88310 6.10584 12.56019 -0.027532 0.006788 -0.019268
7.23992 7.45277 11.61119 0.017923 -0.007524 0.003219
9.30919 8.56302 12.55436 0.015791 0.002950 0.005189
10.31597 8.50283 0.05458 0.001029 0.010422 -0.009354
11.30827 9.47447 0.08235 0.001599 -0.009434 0.012947
11.27973 10.53078 12.64659 -0.012934 -0.011671 -0.019693
10.24145 10.63629 11.72068 0.004383 -0.006607 0.005536
9.25882 9.65191 11.66931 0.002212 0.013341 -0.017154
12.64343 11.96994 0.42338 -0.000020 -0.002289 -0.020499
0.44478 12.10366 0.79810 0.026457 -0.006819 0.006558
0.76369 12.50223 2.10254 0.031666 -0.005585 -0.002977
13.27342 12.80124 2.99666 -0.014510 -0.002194 -0.006797
11.93962 12.77582 2.56644 -0.022653 0.012297 0.030082
11.62070 12.34769 1.29464 -0.046962 -0.005047 -0.005267
12.61925 12.31934 5.28948 0.002964 0.000690 0.009443
12.67451 13.03343 6.57020 0.006933 0.000329 -0.001847
0.19248 0.48063 6.50625 0.001606 -0.008873 -0.018967
0.67528 0.53338 5.08177 -0.003127 -0.009719 0.001593
0.61292 1.16905 7.64063 0.023935 0.015334 0.015022
13.38270 0.96510 8.79040 -0.001788 -0.013751 -0.005868
12.21784 0.20289 8.76517 -0.006741 -0.009460 0.005243
11.85090 12.89344 7.67496 -0.018457 -0.016031 0.009349
11.52087 0.30917 10.05942 0.075833 0.028181 -0.034598
0.04713 1.49207 10.20413 -0.012984 -0.032542 0.001064
11.98421 1.47417 12.21712 -0.021998 0.001952 0.001729
10.63391 1.48724 12.61509 -0.017757 -0.004428 -0.017869
10.26838 1.93184 0.41399 -0.029714 -0.001846 -0.011768
11.23757 2.39768 1.30297 -0.003478 0.009827 0.029599
12.58289 2.36337 0.92955 0.022552 0.006700 -0.003097
12.95594 1.89379 13.14376 0.034679 0.003933 -0.001688
9.83512 3.38696 3.06168 -0.032209 0.027815 0.012759
8.88394 4.03029 2.26127 0.003939 -0.005331 0.012522
7.81481 4.70888 2.85486 0.001239 -0.000639 -0.029047
7.68270 4.75156 4.24131 0.008299 -0.004450 0.005247
8.63027 4.09244 5.03823 0.006717 -0.004420 -0.001616
9.69338 3.41004 4.45770 -0.011158 0.005185 0.016148
5.44080 5.37673 5.40527 -0.041974 -0.059506 -0.020692
5.16293 6.51816 6.35230 0.011850 -0.001154 -0.003526
6.27243 7.37174 6.34481 0.012814 0.001860 0.003324
7.21994 6.88266 5.31900 -0.018483 -0.012195 -0.001528
6.41732 8.45096 7.21366 0.011516 0.021633 0.009849
5.34700 8.65996 8.07228 -0.014854 -0.000760 0.001205
4.19260 7.87549 8.02997 -0.012604 -0.003341 -0.007202
4.06924 6.77237 7.18153 -0.020184 -0.015376 -0.003347
3.18713 8.49981 8.93859 0.054552 0.019559 -0.004054
5.14642 9.75948 9.04763 0.003624 0.013383 0.003274
3.07748 10.78951 10.01401 -0.027926 0.004063 -0.012940
1.71215 10.94263 9.74498 0.004349 -0.018028 -0.015088
1.04182 12.11137 10.09723 -0.036247 -0.016016 -0.022448
1.74133 13.19349 10.63669 0.009080 0.012261 0.008380
3.07221 12.99844 11.02309 0.002140 -0.002606 -0.005299
3.73119 11.80167 10.73808 0.030281 -0.003655 0.002388
1.49439 3.64346 10.05581 0.026212 0.018646 -0.035283
0.09429 3.06609 10.20781 -0.017322 0.024566 -0.028909
12.63662 3.59488 9.21891 0.011627 -0.020976 0.027677
13.03327 4.31053 8.14144 0.008024 0.012487 -0.016989
0.90538 4.53338 7.86376 0.007789 0.005187 -0.012602
1.86165 4.18754 8.75628 -0.030540 -0.013293 -0.004012
11.13724 5.87166 7.93057 0.016874 -0.011343 -0.004739
10.92676 6.99681 7.01413 -0.000121 0.007806 0.000530
11.57338 6.71307 5.80231 0.003020 0.009007 -0.008581
12.36582 5.47099 5.99087 -0.010177 0.003909 0.008859
11.44686 7.53931 4.68771 -0.000047 -0.001545 -0.007380
10.68497 8.68433 4.90129 -0.010734 -0.004540 0.000309
10.16042 9.01472 6.15275 -0.007386 0.007604 0.001207
10.23991 8.17800 7.25381 -0.006461 -0.003631 0.008072
9.38145 10.26255 6.02874 -0.002644 -0.004298 -0.009904
10.15069 9.66855 3.92264 0.004875 -0.001142 -0.025686
8.65909 11.69535 4.14557 -0.003899 -0.008803 -0.007004
7.86111 11.58270 3.00232 -0.002034 0.002866 0.002665
7.06395 12.65299 2.59316 -0.004569 -0.010810 -0.012112
7.06509 0.37013 3.33891 0.014067 -0.009666 0.012694
7.90750 0.49608 4.44961 -0.000353 -0.005804 -0.004973
8.70404 12.90698 4.84719 -0.000077 0.014620 0.012661
5.61027 1.72844 1.94537 0.002247 -0.002470 0.024981
4.42003 2.45438 2.05048 0.007908 -0.004613 0.004791
3.77761 2.86492 0.88507 -0.015841 0.009557 0.001894
4.30202 2.54816 13.09920 0.010565 -0.009740 -0.001231
5.48830 1.81877 13.01856 -0.010387 0.000529 -0.014594
6.16074 1.41634 0.70095 0.030316 -0.021473 -0.021306
12.12793 6.88569 10.95544 -0.001625 0.000438 -0.001931
3.41066 8.48990 1.83300 0.002152 0.010621 0.019507
6.21554 2.14930 8.83606 -0.003328 -0.007817 0.000831
8.44579 7.44384 12.36047 0.008378 0.008899 -0.004893
13.45374 13.01529 4.39536 -0.001612 -0.009446 -0.027665
12.34706 1.05349 10.90268 -0.023714 0.005906 0.041315
6.75471 5.62840 4.89931 0.001592 -0.002667 0.001695
3.78668 9.66762 9.47806 -0.011629 0.012333 0.005022
12.11177 5.04075 7.33813 0.010314 0.002012 0.001985
9.35847 10.57837 4.66570 -0.004128 0.005870 0.000361
3.80684 11.09598 6.71869 0.012289 0.012566 -0.013925
12.23962 4.87118 12.11586 0.012034 -0.001579 0.012607
12.59755 8.98624 10.07433 0.014574 0.000958 0.004072
3.11238 6.24091 2.43929 -0.010729 0.003072 -0.001974
3.33603 10.48955 0.60227 -0.008642 0.005498 -0.009360
12.31350 11.47181 12.63928 0.001689 0.000484 0.015738
7.80060 1.04760 10.17935 -0.009365 0.010948 -0.002612
4.82387 3.82570 7.98270 -0.012503 0.010662 0.004996
9.80336 5.74383 13.27508 0.020908 -0.009483 0.009720
6.52539 8.42167 11.40342 0.012392 0.019043 -0.004581
10.98537 2.77541 2.61562 0.009686 -0.008729 -0.039114
12.00748 11.28724 5.04772 -0.002204 0.010710 -0.003209
1.50622 1.26778 4.57965 0.000926 -0.002352 0.001815
10.41084 13.31939 10.30827 -0.043326 -0.013695 0.012118
2.25840 3.71573 11.02460 0.008270 -0.012600 0.011425
1.23417 1.00990 10.84170 0.005077 -0.005624 0.008223
4.73871 4.42929 5.11543 0.058857 0.053946 0.009422
8.21577 7.44178 4.88073 0.008974 0.006298 0.012028
2.04872 8.10003 9.15027 -0.039102 -0.024982 -0.001780
5.95900 10.59825 9.39130 -0.024666 -0.010849 -0.006114
6.23318 1.43970 3.14791 -0.009034 0.008507 -0.012727
10.58189 5.66208 9.00759 0.009620 0.005857 0.013058
13.11733 4.90854 5.21411 -0.001635 0.003532 -0.004873
8.82351 10.87907 6.93300 -0.006200 -0.003786 0.005441
10.29346 9.68751 2.71459 -0.005533 0.006705 0.031808
1.35556 9.91240 11.91746 0.000813 0.010085 -0.004179
1.04773 5.26767 0.46734 -0.000103 -0.004260 0.006549
5.25100 10.35889 2.41293 -0.000408 -0.003248 -0.012406
5.40812 11.61953 4.54529 0.007044 -0.004762 -0.008842
2.23239 9.21380 6.18804 0.007133 0.006025 -0.002775
2.08751 7.94148 4.05806 -0.005105 0.003648 0.002641
6.52282 11.56701 6.70113 -0.003309 0.008524 0.003027
7.54385 0.08771 7.70708 0.000173 -0.000320 0.007432
3.63370 1.72603 8.49716 0.006387 -0.002761 0.001444
2.60661 13.15151 7.49509 0.013356 0.007960 0.001309
5.40387 6.19266 9.69378 0.003054 0.009916 -0.004310
8.97639 3.30079 11.85396 -0.007986 0.001239 0.000400
10.33969 7.69418 0.77669 -0.004004 -0.006041 0.000465
12.08556 9.42854 0.84402 -0.009839 -0.006963 -0.001739
10.19710 11.48535 11.04129 0.004529 -0.002849 -0.002964
8.45444 9.74276 10.94034 0.003503 0.002140 -0.013337
1.24428 11.84636 0.10346 -0.003941 -0.005836 -0.007268
1.80627 12.53633 2.42055 0.002083 -0.001949 -0.006835
11.14101 13.06701 3.24901 0.013191 -0.000358 -0.010972
10.58052 12.27802 0.97867 0.009667 0.002456 0.002622
1.47730 1.83070 7.61062 0.009509 -0.002264 -0.003827
10.98613 12.22736 7.70517 0.010732 0.010631 0.002030
9.86558 1.11550 11.93902 0.015435 -0.000027 0.003429
9.22023 1.89217 0.70953 -0.000687 -0.002991 -0.009977
13.34398 2.68146 1.64396 -0.012312 0.001003 0.009578
0.47594 1.85610 12.88794 0.001068 0.000032 0.015016
9.01483 4.06840 1.18296 -0.012914 0.006849 0.003784
7.09740 5.24130 2.22882 -0.006981 0.004379 -0.002111
8.54139 4.13903 6.12610 0.000831 -0.001826 -0.000060
10.44325 2.90700 5.07069 -0.005688 0.007577 -0.002259
7.29256 9.10065 7.22406 -0.004209 0.000651 -0.002221
3.17305 6.15568 7.16361 0.003786 -0.004362 -0.007210
1.13576 10.14176 9.28863 0.007655 -0.000367 -0.000512
13.51003 12.13427 9.93772 0.000005 -0.008334 -0.008095
3.60356 0.32867 11.53808 -0.012472 0.004923 0.000075
4.77158 11.68346 11.02965 -0.007258 0.011648 0.000151
13.29948 3.36737 11.21624 0.000552 -0.001555 0.012681
11.58028 3.42776 9.42222 -0.017308 -0.003666 0.009247
1.17997 5.01064 6.92217 -0.009876 -0.003273 0.009567
2.91439 4.40188 8.57724 0.010129 -0.004730 -0.006620
11.88373 7.29092 3.71970 -0.007819 0.002638 0.002104
9.78761 8.42242 8.21527 -0.001567 -0.002396 0.003202
7.83945 10.64491 2.44767 -0.003401 -0.001927 0.001561
6.40762 12.53696 1.73159 0.007169 -0.003683 0.004894
7.89425 1.43222 5.00400 0.001856 0.003074 0.000146
9.33686 13.00287 5.72710 0.001417 0.003818 0.008353
4.02936 2.70206 3.03826 0.008043 0.000128 0.012974
2.85644 3.44470 0.96169 0.002475 0.005882 0.012986
5.90770 1.54334 12.05031 -0.003371 0.000247 0.009644
7.09910 0.86863 0.62246 -0.001004 -0.000357 0.000382
11.34143 6.63450 10.34759 0.012707 -0.001003 0.007852
3.78192 2.87338 12.19959 -0.000706 -0.005337 0.012123
-----------------------------------------------------------------------------------
total drift: -0.018770 -0.046046 0.063329
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6083913978 eV
energy without entropy= -1428.6574361887 energy(sigma->0) = -1428.62473966
d Force = 0.8342135E-03[-0.780E-03, 0.245E-02] d Energy = 0.8339221E-03 0.291E-06
d Force =-0.6807489E+00[-0.685E+00,-0.677E+00] d Ewald =-0.6807474E+00-0.152E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000834 1 .order -0.000834 -0.002448 0.000780
(g-gl).g = 0.497E-02 g.g = 0.488E-02 gl.gl = 0.590E-02
g(Force) = 0.488E-02 g(Stress)= 0.000E+00 ortho =-0.550E-04
gamma = 0.84218
trial = 0.50656
opt step = 0.38420 (harmonic = 0.38420) maximal distance =0.00148260
next E = -1428.608486 (d E = -0.00093)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4668667E-04 (-0.2469756E-02)
number of electron 692.0000002 magnetization
augmentation part 29.5035579 magnetization
free energy = -0.142860843653E+04 energy without entropy= -0.142865750880E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.5004995E-04 (-0.6399863E-04)
number of electron 692.0000002 magnetization
augmentation part 29.5031670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
0.8811
free energy = -0.142860848658E+04 energy without entropy= -0.142865751403E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3860128E-05 (-0.2021335E-05)
number of electron 692.0000002 magnetization
augmentation part 29.5031670 magnetization
free energy = -0.142860848272E+04 energy without entropy= -0.142865752294E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1593 2 -55.2454 3 -55.2639 4 -57.1821 5 -55.1041
6 -55.3090 7 -55.3252 8 -55.2090 9 -57.2455 10 -57.2659
11 -55.3595 12 -54.4413 13 -54.3216 14 -55.8719 15 -54.3760
16 -54.4911 17 -55.6885 18 -54.2710 19 -54.3653 20 -55.4143
21 -54.4195 22 -54.2588 23 -57.4352 24 -55.5443 25 -55.5399
26 -57.4767 27 -55.4436 28 -55.5512 29 -55.5147 30 -55.3647
31 -57.4090 32 -57.4624 33 -55.3356 34 -54.1365 35 -54.0864
36 -55.4464 37 -53.8988 38 -54.1587 39 -55.5915 40 -54.1596
41 -54.3229 42 -55.2711 43 -54.2828 44 -54.1390 45 -57.3195
46 -55.3444 47 -55.4262 48 -57.3143 49 -55.2937 50 -55.4988
51 -55.2667 52 -55.2137 53 -56.9580 54 -57.5150 55 -55.3884
56 -54.2224 57 -54.3078 58 -55.7181 59 -54.1962 60 -54.2876
61 -55.9988 62 -54.4029 63 -54.5782 64 -55.4260 65 -54.6834
66 -54.5268 67 -57.2357 68 -55.4062 69 -55.4061 70 -57.2962
71 -55.2472 72 -55.3517 73 -55.3958 74 -55.3268 75 -57.3371
76 -57.1898 77 -55.3272 78 -54.1875 79 -54.2368 80 -55.7664
81 -54.1536 82 -54.2026 83 -56.4636 84 -55.0460 85 -55.0377
86 -56.0557 87 -55.1956 88 -54.6387 89 -57.8796 90 -55.6106
91 -55.6170 92 -57.7274 93 -55.4253 94 -55.4526 95 -55.4340
96 -55.4122 97 -57.3590 98 -57.3045 99 -55.4626 100 -54.5573
101 -54.4442 102 -55.8762 103 -54.3272 104 -54.5330 105 -55.4785
106 -53.8063 107 -53.8647 108 -53.6727 109 -53.9968 110 -54.0600
111 -70.2843 112 -70.6196 113 -70.9172 114 -70.8771 115 -70.7019
116 -70.5776 117 -70.6079 118 -70.7060 119 -71.1949 120 -70.8064
121 -77.2673 122 -75.8506 123 -75.8243 124 -75.9450 125 -76.0013
126 -76.8727 127 -76.1061 128 -76.1962 129 -76.1500 130 -76.1646
131 -77.3170 132 -76.0976 133 -75.9496 134 -75.5448 135 -75.7657
136 -77.1992 137 -75.8620 138 -76.0298 139 -76.0239 140 -75.8939
141 -77.1398 142 -76.6979 143 -76.4497 144 -76.0723 145 -75.9915
146 -37.9645 147 -38.1129 148 -37.6244 149 -37.6356 150 -37.7556
151 -37.7661 152 -37.4921 153 -37.5112 154 -37.7499 155 -37.6518
156 -38.4149 157 -38.2233 158 -37.2911 159 -37.4193 160 -36.9678
161 -37.2920 162 -37.3499 163 -37.4323 164 -37.5852 165 -37.4473
166 -38.2970 167 -38.1248 168 -37.2578 169 -37.7298 170 -37.4229
171 -37.4467 172 -37.6312 173 -37.7333 174 -38.0393 175 -37.8749
176 -38.1798 177 -38.2679 178 -37.2782 179 -37.6823 180 -37.3824
181 -37.2100 182 -37.8872 183 -38.1191 184 -38.1873 185 -37.7583
186 -38.3365 187 -38.3732 188 -37.7106 189 -37.7515 190 -37.6080
191 -37.8219 192 -36.9002 193 -37.0527 194 -37.3493 195 -37.5841
196 -39.8652 197 -36.8348
E-fermi : -0.4069 XC(G=0): -7.3480 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9880 2.00000
2 -22.6651 2.00000
3 -22.6620 2.00000
4 -22.6279 2.00000
5 -22.6232 2.00000
6 -22.5783 2.00000
7 -22.5546 2.00000
8 -22.5349 2.00000
9 -22.4669 2.00000
10 -22.4468 2.00000
11 -22.4002 2.00000
12 -22.3957 2.00000
13 -22.3569 2.00000
14 -22.2844 2.00000
15 -22.2304 2.00000
16 -22.1065 2.00000
17 -22.0937 2.00000
18 -21.9807 2.00000
19 -21.9360 2.00000
20 -21.8930 2.00000
21 -21.8895 2.00000
22 -21.8638 2.00000
23 -21.8067 2.00000
24 -21.7471 2.00000
25 -21.5002 2.00000
26 -20.2732 2.00000
27 -19.9520 2.00000
28 -19.8838 2.00000
29 -19.8713 2.00000
30 -19.7783 2.00000
31 -19.7398 2.00000
32 -19.7256 2.00000
33 -19.6921 2.00000
34 -19.6496 2.00000
35 -19.3855 2.00000
36 -18.1640 2.00000
37 -18.1035 2.00000
38 -17.9777 2.00000
39 -17.9332 2.00000
40 -17.7486 2.00000
41 -17.2834 2.00000
42 -17.1337 2.00000
43 -17.1170 2.00000
44 -16.9773 2.00000
45 -16.9060 2.00000
46 -16.8481 2.00000
47 -16.7692 2.00000
48 -16.6938 2.00000
49 -16.5949 2.00000
50 -16.4102 2.00000
51 -16.0241 2.00000
52 -15.9565 2.00000
53 -15.8630 2.00000
54 -15.7573 2.00000
55 -15.6225 2.00000
56 -15.3667 2.00000
57 -15.2736 2.00000
58 -15.2531 2.00000
59 -15.0690 2.00000
60 -15.0053 2.00000
61 -14.9897 2.00000
62 -14.7841 2.00000
63 -14.7537 2.00000
64 -14.7244 2.00000
65 -14.4263 2.00000
66 -14.3334 2.00000
67 -14.2905 2.00000
68 -14.2198 2.00000
69 -14.1976 2.00000
70 -14.1776 2.00000
71 -14.0863 2.00000
72 -14.0329 2.00000
73 -13.9905 2.00000
74 -13.9709 2.00000
75 -13.9278 2.00000
76 -13.8684 2.00000
77 -13.7178 2.00000
78 -13.6499 2.00000
79 -13.4970 2.00000
80 -13.3922 2.00000
81 -13.0464 2.00000
82 -12.9238 2.00000
83 -12.8839 2.00000
84 -12.7862 2.00000
85 -12.6662 2.00000
86 -12.5628 2.00000
87 -12.5490 2.00000
88 -12.5107 2.00000
89 -12.4534 2.00000
90 -12.2940 2.00000
91 -12.1741 2.00000
92 -12.0025 2.00000
93 -11.9659 2.00000
94 -11.7418 2.00000
95 -11.7003 2.00000
96 -11.6227 2.00000
97 -11.4619 2.00000
98 -11.4523 2.00000
99 -11.3257 2.00000
100 -11.2081 2.00000
101 -11.1723 2.00000
102 -11.0737 2.00000
103 -11.0431 2.00000
104 -10.9932 2.00000
105 -10.9741 2.00000
106 -10.9006 2.00000
107 -10.8357 2.00000
108 -10.6912 2.00000
109 -10.6511 2.00000
110 -10.5747 2.00000
111 -10.5469 2.00000
112 -10.5321 2.00000
113 -10.4250 2.00000
114 -10.3798 2.00000
115 -10.3369 2.00000
116 -10.2710 2.00000
117 -10.2682 2.00000
118 -10.2037 2.00000
119 -10.1874 2.00000
120 -10.1043 2.00000
121 -10.0587 2.00000
122 -10.0078 2.00000
123 -9.9231 2.00000
124 -9.8037 2.00000
125 -9.7159 2.00000
126 -9.5741 2.00000
127 -9.4751 2.00000
128 -9.4247 2.00000
129 -9.3343 2.00000
130 -9.2223 2.00000
131 -9.1776 2.00000
132 -9.1188 2.00000
133 -9.0976 2.00000
134 -9.0448 2.00000
135 -8.9511 2.00000
136 -8.8623 2.00000
137 -8.8188 2.00000
138 -8.8017 2.00000
139 -8.7902 2.00000
140 -8.7090 2.00000
141 -8.6973 2.00000
142 -8.4671 2.00000
143 -8.4038 2.00000
144 -8.3465 2.00000
145 -8.2849 2.00000
146 -8.1420 2.00000
147 -8.1076 2.00000
148 -8.0803 2.00000
149 -8.0098 2.00000
150 -7.9038 2.00000
151 -7.8605 2.00000
152 -7.8425 2.00000
153 -7.7953 2.00000
154 -7.7833 2.00000
155 -7.7113 2.00000
156 -7.6688 2.00000
157 -7.6247 2.00000
158 -7.5725 2.00000
159 -7.5269 2.00000
160 -7.4223 2.00000
161 -7.3902 2.00000
162 -7.3435 2.00000
163 -7.2952 2.00000
164 -7.2148 2.00000
165 -7.1956 2.00000
166 -7.1593 2.00000
167 -7.1397 2.00000
168 -7.1237 2.00000
169 -7.1150 2.00000
170 -7.0989 2.00000
171 -7.0552 2.00000
172 -7.0327 2.00000
173 -7.0239 2.00000
174 -7.0026 2.00000
175 -6.9621 2.00000
176 -6.9346 2.00000
177 -6.9126 2.00000
178 -6.8889 2.00000
179 -6.8552 2.00000
180 -6.8216 2.00000
181 -6.8116 2.00000
182 -6.7958 2.00000
183 -6.7494 2.00000
184 -6.7400 2.00000
185 -6.6911 2.00000
186 -6.6861 2.00000
187 -6.6623 2.00000
188 -6.6381 2.00000
189 -6.5896 2.00000
190 -6.5726 2.00000
191 -6.5244 2.00000
192 -6.4784 2.00000
193 -6.4599 2.00000
194 -6.4403 2.00000
195 -6.3983 2.00000
196 -6.3829 2.00000
197 -6.3771 2.00000
198 -6.3550 2.00000
199 -6.3357 2.00000
200 -6.2943 2.00000
201 -6.2708 2.00000
202 -6.2289 2.00000
203 -6.1976 2.00000
204 -6.1834 2.00000
205 -6.1458 2.00000
206 -6.1280 2.00000
207 -6.1034 2.00000
208 -6.0981 2.00000
209 -6.0519 2.00000
210 -6.0237 2.00000
211 -6.0061 2.00000
212 -5.9935 2.00000
213 -5.9518 2.00000
214 -5.9452 2.00000
215 -5.9205 2.00000
216 -5.9041 2.00000
217 -5.8915 2.00000
218 -5.8702 2.00000
219 -5.8502 2.00000
220 -5.8274 2.00000
221 -5.8004 2.00000
222 -5.7689 2.00000
223 -5.7575 2.00000
224 -5.7125 2.00000
225 -5.6941 2.00000
226 -5.6838 2.00000
227 -5.6391 2.00000
228 -5.6198 2.00000
229 -5.5758 2.00000
230 -5.5527 2.00000
231 -5.5335 2.00000
232 -5.5215 2.00000
233 -5.5177 2.00000
234 -5.4616 2.00000
235 -5.4499 2.00000
236 -5.3996 2.00000
237 -5.3790 2.00000
238 -5.3569 2.00000
239 -5.3279 2.00000
240 -5.3091 2.00000
241 -5.2841 2.00000
242 -5.2560 2.00000
243 -5.2412 2.00000
244 -5.2134 2.00000
245 -5.1902 2.00000
246 -5.1810 2.00000
247 -5.1192 2.00000
248 -5.1037 2.00000
249 -5.0967 2.00000
250 -5.0791 2.00000
251 -5.0565 2.00000
252 -5.0142 2.00000
253 -4.9816 2.00000
254 -4.9672 2.00000
255 -4.9391 2.00000
256 -4.9203 2.00000
257 -4.8534 2.00000
258 -4.8424 2.00000
259 -4.8178 2.00000
260 -4.7851 2.00000
261 -4.7709 2.00000
262 -4.7402 2.00000
263 -4.6959 2.00000
264 -4.6441 2.00000
265 -4.6292 2.00000
266 -4.5630 2.00000
267 -4.4923 2.00000
268 -4.4014 2.00000
269 -4.3435 2.00000
270 -4.3192 2.00000
271 -4.2950 2.00000
272 -4.1490 2.00000
273 -4.1455 2.00000
274 -4.1127 2.00000
275 -4.0817 2.00000
276 -3.9948 2.00000
277 -3.9914 2.00000
278 -3.8705 2.00000
279 -3.8159 2.00000
280 -3.7155 2.00000
281 -3.6074 2.00000
282 -3.5650 2.00000
283 -3.4515 2.00000
284 -3.4447 2.00000
285 -3.4278 2.00000
286 -3.4072 2.00000
287 -3.2723 2.00000
288 -3.1369 2.00000
289 -3.0664 2.00000
290 -2.9901 2.00000
291 -2.9328 2.00000
292 -2.9049 2.00000
293 -2.8740 2.00000
294 -2.8702 2.00000
295 -2.8504 2.00000
296 -2.8135 2.00000
297 -2.7864 2.00000
298 -2.7571 2.00000
299 -2.7455 2.00000
300 -2.6835 2.00000
301 -2.6369 2.00000
302 -2.6305 2.00000
303 -2.6032 2.00000
304 -2.5641 2.00000
305 -2.5188 2.00000
306 -2.4945 2.00000
307 -2.4765 2.00000
308 -2.3939 2.00000
309 -2.3802 2.00000
310 -2.3742 2.00000
311 -2.3591 2.00000
312 -2.3249 2.00000
313 -2.3010 2.00000
314 -2.2946 2.00000
315 -2.2399 2.00000
316 -2.2249 2.00000
317 -2.1927 2.00000
318 -2.0752 2.00000
319 -1.9893 2.00000
320 -1.9412 2.00000
321 -1.9001 2.00000
322 -1.8629 2.00000
323 -1.8513 2.00000
324 -1.8199 2.00000
325 -1.8085 2.00000
326 -1.7952 2.00000
327 -1.7769 2.00000
328 -1.7466 2.00000
329 -1.6903 2.00000
330 -1.6499 2.00000
331 -1.6439 2.00000
332 -1.5658 2.00000
333 -1.5555 2.00000
334 -1.5080 2.00000
335 -1.5007 2.00000
336 -1.4745 2.00000
337 -1.4582 2.00000
338 -1.4154 2.00000
339 -1.3956 2.00000
340 -1.3221 2.00000
341 -1.2141 2.00000
342 -0.9030 2.00253
343 -0.7302 2.04458
344 -0.6581 2.07062
345 -0.5650 1.97527
346 -0.5433 1.90701
347 0.4897 -0.00000
348 0.5879 -0.00000
349 0.7868 -0.00000
350 0.8436 -0.00000
351 1.0199 -0.00000
352 1.1495 -0.00000
353 1.6025 -0.00000
354 1.6190 -0.00000
355 1.7700 -0.00000
356 1.7943 -0.00000
357 1.8464 -0.00000
358 1.9099 -0.00000
359 1.9253 -0.00000
360 2.1136 -0.00000
361 2.1728 -0.00000
362 2.6791 -0.00000
363 2.9162 -0.00000
364 3.0138 -0.00000
365 3.0255 -0.00000
366 3.0774 -0.00000
367 3.1656 -0.00000
368 3.1927 -0.00000
369 3.2229 -0.00000
370 3.3028 -0.00000
371 3.3168 -0.00000
372 3.3564 -0.00000
373 3.3801 -0.00000
374 3.4757 -0.00000
375 3.5447 -0.00000
376 3.5489 -0.00000
377 3.5864 -0.00000
378 3.6106 -0.00000
379 3.6865 -0.00000
380 3.7736 -0.00000
381 3.8138 -0.00000
382 3.9873 -0.00000
383 4.0689 -0.00000
384 4.1688 -0.00000
385 4.3954 -0.00000
386 4.5590 -0.00000
387 4.5931 -0.00000
388 4.6254 -0.00000
389 4.6465 -0.00000
390 4.6642 -0.00000
391 4.7202 -0.00000
392 4.7560 -0.00000
393 4.7963 -0.00000
394 4.8180 -0.00000
395 4.8663 -0.00000
396 4.9345 0.00000
397 4.9526 0.00000
398 4.9792 0.00000
399 5.0020 0.00000
400 5.0252 0.00000
401 5.0389 0.00000
402 5.0868 0.00000
403 5.0995 0.00000
404 5.1315 0.00000
405 5.2149 0.00000
406 5.2395 0.00000
407 5.3645 0.00000
408 5.4141 0.00000
409 5.4599 0.00000
410 5.5268 0.00000
411 5.6005 0.00000
412 5.6608 0.00000
413 5.7005 0.00000
414 5.7951 0.00000
415 5.8716 0.00000
416 5.9386 0.00000
417 5.9813 0.00000
418 6.0780 0.00000
419 6.1454 0.00000
420 6.1667 0.00000
421 6.2097 0.00000
422 6.2701 0.00000
423 6.3201 0.00000
424 6.3549 0.00000
425 6.3611 0.00000
426 6.4256 0.00000
427 6.5073 0.00000
428 6.5565 0.00000
429 6.5900 0.00000
430 6.6665 0.00000
431 6.6957 0.00000
432 6.7135 0.00000
433 6.7269 0.00000
434 6.7720 0.00000
435 6.7875 0.00000
436 6.8476 0.00000
437 6.8796 0.00000
438 6.9083 0.00000
439 6.9313 0.00000
440 6.9909 0.00000
441 6.9993 0.00000
442 7.0296 0.00000
443 7.0735 0.00000
444 7.1248 0.00000
445 7.1371 0.00000
446 7.1709 0.00000
447 7.1900 0.00000
448 7.2217 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.585 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.116 -4.352 -0.452 -0.032 -0.317 -0.105 -0.003 -0.071
-4.352 2.229 0.285 0.053 0.242 0.067 0.003 0.046
-0.452 0.285 1.883 -0.201 0.248 0.203 -0.039 0.035
-0.032 0.053 -0.201 1.396 0.207 -0.039 0.118 0.027
-0.317 0.242 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3751.58931 104.44124 -2963.24000 -203.29479 2267.73773 1114.40843
Hartree 6026.34886 9681.79127 6540.63235 -324.04151 1159.59768 205.81432
E(xc) -2772.16682 -2774.27081 -2772.03305 0.98086 5.80290 4.87228
Local -10902.06305-18510.33073-12267.28577 554.08237 -3355.89191 -1241.35473
n-local -1259.82564 -1258.47916 -1257.58623 -8.14746 0.02102 -5.13917
augment 137.03790 139.39902 140.84112 -0.37439 2.27217 0.26442
Kinetic 11605.02045 11704.53033 11663.37234 -16.92711 -81.26160 -74.93828
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4232262 -17.1044633 -19.4848604 2.2779676 -1.7220137 3.9272627
in kB -13.9718884 -11.1552597 -12.7077170 1.4856544 -1.1230700 2.5612985
external PRESSURE = -12.6116217 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.485E+02 -.134E+02 -.769E+02 0.521E+02 0.145E+02 0.792E+02 -.356E+01 -.112E+01 -.226E+01 0.149E-02 0.329E-03 0.176E-02
-.553E+02 0.703E+02 -.959E+02 0.558E+02 -.710E+02 0.964E+02 -.523E+00 0.648E+00 -.574E+00 -.603E-03 0.480E-03 0.150E-02
-.517E+02 -.257E+02 -.183E+02 0.523E+02 0.268E+02 0.181E+02 -.610E+00 -.105E+01 0.214E+00 -.373E-03 0.467E-03 0.160E-02
-.298E+02 -.349E+01 -.341E+01 0.334E+02 0.433E+01 0.604E+01 -.356E+01 -.854E+00 -.263E+01 0.178E-02 0.875E-03 0.152E-02
-.542E+02 -.761E+02 -.467E+01 0.544E+02 0.794E+02 0.301E+01 -.171E+00 -.338E+01 0.166E+01 -.455E-03 -.513E-03 0.131E-02
-.591E+02 -.850E+01 0.217E+01 0.586E+02 0.900E+01 -.330E+01 0.532E+00 -.486E+00 0.113E+01 -.511E-03 0.535E-03 0.817E-03
-.395E+02 0.109E+03 -.436E+02 0.390E+02 -.110E+03 0.433E+02 0.448E+00 0.108E+01 0.268E+00 -.482E-03 0.284E-03 0.150E-02
-.354E+02 0.149E+03 -.125E+03 0.352E+02 -.152E+03 0.126E+03 0.254E+00 0.292E+01 -.117E+01 -.622E-03 0.103E-02 0.861E-03
-.922E+01 0.697E+02 0.267E+02 0.668E+01 -.705E+02 -.302E+02 0.253E+01 0.788E+00 0.345E+01 -.210E-02 0.547E-03 -.736E-03
-.439E+02 0.225E+02 0.224E+02 0.410E+02 -.244E+02 -.253E+02 0.289E+01 0.193E+01 0.286E+01 -.188E-02 -.586E-03 -.703E-03
-.337E+02 0.231E+02 0.847E+01 0.350E+02 -.206E+02 -.293E+01 -.133E+01 -.250E+01 -.554E+01 -.771E-03 0.100E-02 -.106E-03
-.977E+02 -.438E+02 0.117E+03 0.993E+02 0.445E+02 -.118E+03 -.152E+01 -.682E+00 0.128E+01 -.109E-02 0.826E-04 -.178E-03
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.918E+02 -.931E+02 -.195E+01 -.144E+01 0.610E+00 -.668E-03 -.503E-03 -.145E-03
0.362E+02 -.357E+01 0.101E+03 -.364E+02 0.343E+00 -.108E+03 0.112E+00 0.322E+01 0.674E+01 -.773E-03 -.547E-03 0.112E-03
0.148E+03 0.609E+02 -.541E+01 -.149E+03 -.615E+02 0.647E+01 0.134E+01 0.610E+00 -.105E+01 0.441E-03 0.103E-02 -.820E-03
0.129E+03 0.997E+02 0.417E+01 -.130E+03 -.101E+03 -.416E+01 0.145E+01 0.889E+00 -.160E-01 -.517E-03 0.122E-02 -.450E-04
-.133E+02 -.721E+02 0.710E+02 0.170E+02 0.786E+02 -.693E+02 -.362E+01 -.654E+01 -.168E+01 0.172E-03 0.680E-04 0.308E-03
-.104E+03 0.104E+02 0.629E+02 0.106E+03 -.120E+02 -.632E+02 -.194E+01 0.160E+01 0.269E+00 -.123E-02 0.340E-04 0.227E-03
-.140E+03 -.164E+02 0.237E+02 0.142E+03 0.160E+02 -.241E+02 -.223E+01 0.401E+00 0.332E+00 -.741E-03 -.564E-03 0.108E-02
-.254E+02 -.260E+01 0.362E+02 0.229E+02 -.274E+01 -.394E+02 0.254E+01 0.534E+01 0.314E+01 -.775E-03 -.793E-03 0.115E-02
0.633E+02 -.843E+02 0.126E+02 -.648E+02 0.852E+02 -.118E+02 0.144E+01 -.831E+00 -.720E+00 0.332E-03 -.643E-03 0.647E-03
0.927E+02 -.606E+02 0.641E+02 -.947E+02 0.607E+02 -.641E+02 0.197E+01 -.509E-01 0.571E-01 0.152E-02 0.576E-05 0.122E-03
-.345E+02 -.162E+02 -.260E+02 0.354E+02 0.197E+02 0.283E+02 -.928E+00 -.353E+01 -.232E+01 -.268E-03 -.188E-03 0.320E-03
-.433E+02 0.292E+02 -.466E+02 0.442E+02 -.292E+02 0.475E+02 -.963E+00 -.283E-01 -.908E+00 0.509E-03 0.356E-03 0.477E-03
0.352E+02 -.468E+02 -.111E+02 -.357E+02 0.479E+02 0.114E+02 0.472E+00 -.109E+01 -.337E+00 0.902E-04 0.637E-03 -.324E-03
-.286E+02 -.313E+02 -.228E+02 0.301E+02 0.343E+02 0.257E+02 -.155E+01 -.296E+01 -.295E+01 -.796E-03 0.678E-04 0.530E-03
0.107E+03 -.648E+02 -.284E+01 -.109E+03 0.666E+02 0.157E+01 0.231E+01 -.178E+01 0.127E+01 0.143E-02 0.229E-03 -.722E-03
0.987E+02 -.195E+02 -.288E+02 -.996E+02 0.195E+02 0.281E+02 0.906E+00 -.241E-02 0.760E+00 0.670E-03 0.858E-03 -.954E-03
0.287E+02 0.530E+02 -.658E+02 -.283E+02 -.542E+02 0.656E+02 -.386E+00 0.124E+01 0.125E+00 0.121E-02 0.384E-03 0.151E-03
-.478E+02 0.838E+02 -.774E+02 0.502E+02 -.859E+02 0.791E+02 -.246E+01 0.214E+01 -.166E+01 -.623E-03 0.184E-03 -.380E-03
0.829E+02 0.263E+02 -.407E+02 -.849E+02 -.293E+02 0.382E+02 0.205E+01 0.298E+01 0.248E+01 0.842E-03 -.563E-03 -.496E-03
0.645E+02 0.176E+02 -.498E+02 -.658E+02 -.213E+02 0.481E+02 0.126E+01 0.373E+01 0.173E+01 0.159E-02 0.129E-02 -.779E-03
0.789E+02 -.552E+02 -.585E+02 -.747E+02 0.607E+02 0.593E+02 -.418E+01 -.546E+01 -.862E+00 0.460E-03 -.911E-03 -.153E-03
0.263E+02 0.602E+02 -.141E+03 -.259E+02 -.615E+02 0.144E+03 -.413E+00 0.134E+01 -.252E+01 -.149E-03 -.367E-03 -.680E-04
-.402E+02 0.550E+02 -.125E+03 0.412E+02 -.555E+02 0.127E+03 -.106E+01 0.473E+00 -.146E+01 0.473E-04 0.305E-03 -.363E-03
0.709E+02 0.118E+02 -.259E+01 -.763E+02 -.165E+02 0.236E+01 0.540E+01 0.467E+01 0.220E+00 0.162E-02 0.114E-02 -.721E-03
0.117E+03 -.865E+02 0.777E+02 -.117E+03 0.891E+02 -.798E+02 0.626E+00 -.260E+01 0.215E+01 0.124E-02 -.312E-03 0.363E-04
0.135E+03 -.807E+02 0.657E+02 -.136E+03 0.816E+02 -.677E+02 0.106E+01 -.962E+00 0.204E+01 0.727E-03 -.184E-03 -.100E-02
-.427E+02 -.813E+01 -.544E+02 0.444E+02 0.103E+02 0.608E+02 -.170E+01 -.221E+01 -.639E+01 0.146E-02 -.106E-02 0.793E-03
-.163E+03 0.328E+01 0.289E+01 0.165E+03 -.392E+01 -.403E+01 -.201E+01 0.632E+00 0.115E+01 -.245E-02 -.152E-02 -.580E-03
-.189E+03 -.176E+02 -.241E+02 0.192E+03 0.172E+02 0.243E+02 -.217E+01 0.381E+00 -.119E+00 -.195E-02 -.925E-03 0.967E-04
-.769E+02 -.295E+02 0.196E+02 0.762E+02 0.285E+02 -.261E+02 0.694E+00 0.982E+00 0.649E+01 -.475E-03 -.689E-03 -.107E-02
0.807E+02 -.503E+02 -.403E+02 -.822E+02 0.508E+02 0.410E+02 0.139E+01 -.490E+00 -.648E+00 0.168E-02 -.701E-03 -.104E-02
0.129E+03 -.994E+01 -.154E+02 -.132E+03 0.102E+02 0.151E+02 0.211E+01 -.254E+00 0.309E+00 0.225E-02 -.873E-03 0.572E-03
-.292E+02 -.769E+01 -.353E+02 0.289E+02 0.968E+01 0.391E+02 0.266E+00 -.198E+01 -.388E+01 -.953E-04 0.737E-03 0.293E-04
0.485E+02 0.301E+02 0.841E+01 -.493E+02 -.304E+02 -.743E+01 0.843E+00 0.297E+00 -.982E+00 0.417E-03 0.329E-03 0.175E-02
-.522E+02 -.605E+02 0.580E+02 0.528E+02 0.615E+02 -.576E+02 -.622E+00 -.977E+00 -.473E+00 0.727E-03 -.336E-03 0.235E-02
-.408E+02 -.480E+02 0.123E+02 0.400E+02 0.486E+02 -.816E+01 0.749E+00 -.699E+00 -.409E+01 0.232E-03 -.332E-03 0.148E-02
-.103E+03 -.784E+02 0.987E+02 0.105E+03 0.803E+02 -.988E+02 -.241E+01 -.184E+01 0.128E+00 -.415E-04 -.225E-02 0.511E-03
-.197E+02 -.173E+02 0.918E+02 0.205E+02 0.172E+02 -.924E+02 -.777E+00 0.640E-01 0.610E+00 0.957E-03 -.161E-02 0.328E-03
0.114E+03 0.453E+02 0.794E+02 -.115E+03 -.460E+02 -.797E+02 0.903E+00 0.686E+00 0.309E+00 0.272E-02 -.612E-03 0.498E-04
0.139E+03 0.834E+02 0.267E+02 -.141E+03 -.857E+02 -.264E+02 0.257E+01 0.224E+01 -.256E+00 0.294E-02 0.937E-03 0.122E-03
0.742E+02 0.295E+02 0.627E+02 -.730E+02 -.307E+02 -.663E+02 -.120E+01 0.116E+01 0.359E+01 0.785E-03 0.579E-03 0.160E-02
-.182E+02 -.442E+02 0.120E+02 0.172E+02 0.475E+02 -.165E+02 0.997E+00 -.341E+01 0.451E+01 0.156E-02 0.137E-03 0.854E-03
0.380E+02 -.161E+02 -.688E+02 -.397E+02 0.178E+02 0.745E+02 0.170E+01 -.173E+01 -.570E+01 0.309E-03 0.393E-03 -.507E-03
0.161E+03 0.211E+02 0.523E+01 -.164E+03 -.218E+02 -.676E+01 0.242E+01 0.732E+00 0.152E+01 0.204E-02 0.789E-03 0.864E-04
0.157E+03 0.156E+02 -.276E+02 -.159E+03 -.162E+02 0.274E+02 0.152E+01 0.611E+00 0.247E+00 0.190E-02 0.104E-02 -.133E-02
-.156E+02 -.385E+02 -.261E+02 0.174E+02 0.367E+02 0.189E+02 -.176E+01 0.179E+01 0.727E+01 0.187E-02 0.112E-02 -.269E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.170E+01 -.707E+00 -.885E+00 -.193E-02 0.606E-03 0.939E-04
-.144E+03 -.397E+02 -.996E+02 0.147E+03 0.394E+02 0.999E+02 -.226E+01 0.274E+00 -.347E+00 -.835E-03 -.479E-03 -.101E-02
0.303E+01 -.253E+02 -.154E+02 -.907E+01 0.288E+02 0.178E+02 0.602E+01 -.343E+01 -.241E+01 0.207E-02 -.306E-03 -.139E-03
0.369E+02 -.372E+02 0.104E+03 -.374E+02 0.378E+02 -.107E+03 0.467E+00 -.558E+00 0.262E+01 0.511E-04 0.201E-03 -.987E-03
0.968E+02 -.618E+02 0.128E+03 -.977E+02 0.627E+02 -.129E+03 0.882E+00 -.928E+00 0.109E+01 -.608E-03 0.683E-04 -.243E-03
0.314E+02 0.406E+02 0.473E+02 -.278E+02 -.445E+02 -.503E+02 -.364E+01 0.387E+01 0.303E+01 -.527E-03 -.771E-03 0.562E-04
-.168E+02 0.501E+02 -.115E+03 0.168E+02 -.499E+02 0.116E+03 0.348E-01 -.209E+00 -.923E+00 -.418E-03 -.303E-03 0.617E-03
-.754E+02 0.539E+02 -.952E+02 0.764E+02 -.547E+02 0.964E+02 -.975E+00 0.785E+00 -.113E+01 0.552E-04 0.342E-03 -.337E-03
0.554E+02 -.133E+01 0.406E+02 -.571E+02 0.400E+01 -.378E+02 0.165E+01 -.271E+01 -.280E+01 0.546E-03 0.485E-03 0.379E-03
0.829E+02 0.513E+02 0.435E+02 -.840E+02 -.519E+02 -.431E+02 0.111E+01 0.558E+00 -.403E+00 -.122E-02 -.623E-03 0.730E-04
-.304E+02 -.231E+02 0.202E+02 0.306E+02 0.241E+02 -.195E+02 -.148E+00 -.954E+00 -.660E+00 -.275E-03 0.476E-03 0.413E-03
0.393E+02 -.103E+02 0.200E+02 -.418E+02 0.120E+02 -.170E+02 0.244E+01 -.176E+01 -.307E+01 0.311E-03 0.818E-03 0.184E-02
-.117E+03 -.447E+02 -.462E+01 0.120E+03 0.468E+02 0.456E+01 -.264E+01 -.210E+01 0.717E-01 -.201E-02 0.320E-03 -.302E-03
-.801E+02 0.189E+02 -.190E+02 0.812E+02 -.186E+02 0.187E+02 -.109E+01 -.261E+00 0.355E+00 -.398E-03 0.108E-02 -.109E-02
0.579E+02 0.927E+02 0.365E-01 -.585E+02 -.935E+02 -.771E+00 0.559E+00 0.759E+00 0.726E+00 -.427E-03 0.856E-03 -.982E-03
0.139E+03 0.972E+02 0.386E+02 -.141E+03 -.990E+02 -.388E+02 0.238E+01 0.176E+01 0.194E+00 0.437E-03 -.212E-03 -.142E-02
-.732E+01 0.756E+02 0.312E+01 0.981E+01 -.779E+02 -.581E+01 -.246E+01 0.225E+01 0.269E+01 -.145E-02 0.136E-03 -.917E-03
-.528E+02 0.447E+02 -.431E+02 0.540E+02 -.476E+02 0.402E+02 -.119E+01 0.289E+01 0.293E+01 -.117E-02 0.123E-02 -.520E-03
-.184E+02 0.127E+01 -.744E+02 0.154E+02 0.404E+01 0.765E+02 0.299E+01 -.531E+01 -.210E+01 -.370E-03 0.124E-02 -.169E-02
0.770E+02 0.656E+02 0.532E+02 -.787E+02 -.673E+02 -.546E+02 0.177E+01 0.163E+01 0.146E+01 0.134E-03 0.103E-02 -.152E-02
0.716E+02 0.626E+02 0.148E+02 -.736E+02 -.635E+02 -.152E+02 0.205E+01 0.814E+00 0.319E+00 0.101E-02 0.924E-04 -.149E-02
-.754E+02 0.326E+02 -.643E+02 0.787E+02 -.391E+02 0.630E+02 -.330E+01 0.657E+01 0.133E+01 0.130E-02 -.360E-03 -.370E-03
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.676E+02 0.145E+03 -.170E+01 -.119E+01 -.882E+00 -.216E-02 0.221E-03 -.151E-02
-.154E+03 -.245E+02 -.147E+03 0.157E+03 0.246E+02 0.148E+03 -.253E+01 -.123E+00 -.147E+01 -.696E-03 0.611E-03 -.177E-02
-.479E+02 -.549E+02 0.337E+02 0.449E+02 0.548E+02 -.376E+02 0.299E+01 0.131E+00 0.389E+01 -.198E-02 -.308E-02 0.144E-02
0.100E+01 -.710E+02 -.456E+02 -.351E+00 0.722E+02 0.476E+02 -.667E+00 -.120E+01 -.201E+01 0.202E-02 -.174E-02 0.145E-02
0.118E+03 0.207E+01 0.135E+02 -.120E+03 -.319E+01 -.127E+02 0.200E+01 0.110E+01 -.742E+00 -.100E-02 0.596E-03 -.782E-03
-.219E+02 0.774E+01 0.832E+02 0.256E+02 -.112E+02 -.796E+02 -.368E+01 0.348E+01 -.362E+01 0.394E-03 0.367E-03 0.100E-02
-.846E+02 -.708E+02 0.156E+03 0.862E+02 0.714E+02 -.158E+03 -.160E+01 -.606E+00 0.141E+01 -.721E-03 -.548E-03 0.468E-03
-.136E+03 -.558E+02 0.690E+02 0.139E+03 0.556E+02 -.691E+02 -.315E+01 0.177E+00 0.109E+00 -.246E-03 -.721E-03 -.251E-02
0.406E+02 -.237E+02 0.553E+02 -.412E+02 0.281E+02 -.578E+02 0.576E+00 -.440E+01 0.248E+01 0.226E-02 0.794E-04 0.104E-02
0.102E+02 -.263E+02 -.194E+02 -.109E+02 0.278E+02 0.194E+02 0.699E+00 -.150E+01 0.444E-01 0.940E-03 0.207E-03 0.288E-03
-.759E+02 0.738E+01 0.111E+03 0.760E+02 -.650E+01 -.112E+03 -.726E-01 -.872E+00 0.138E+01 0.126E-02 -.462E-03 0.316E-03
-.157E+02 -.262E+02 0.963E+02 0.134E+02 0.302E+02 -.979E+02 0.232E+01 -.399E+01 0.158E+01 0.888E-03 0.954E-03 0.208E-03
-.132E+03 0.538E+02 0.166E+03 0.133E+03 -.544E+02 -.169E+03 -.898E+00 0.595E+00 0.295E+01 -.464E-03 0.111E-03 -.359E-03
-.104E+03 0.534E+02 0.796E+02 0.105E+03 -.542E+02 -.803E+02 -.530E+00 0.725E+00 0.718E+00 -.501E-03 -.329E-03 -.755E-03
-.438E+02 -.329E+01 -.803E+02 0.440E+02 0.297E+01 0.811E+02 -.207E+00 0.320E+00 -.833E+00 -.990E-03 -.579E-03 -.331E-03
0.246E+02 -.378E+02 -.135E+03 -.262E+02 0.387E+02 0.138E+03 0.160E+01 -.880E+00 -.267E+01 0.206E-03 -.455E-03 -.748E-03
-.175E+02 0.207E+02 -.452E+02 0.197E+02 -.244E+02 0.463E+02 -.225E+01 0.361E+01 -.111E+01 -.381E-03 -.694E-03 0.505E-03
-.277E+02 0.704E+02 0.358E+02 0.302E+02 -.734E+02 -.335E+02 -.252E+01 0.303E+01 -.235E+01 0.336E-03 0.446E-03 0.251E-03
0.402E+02 -.328E+02 0.618E+02 -.433E+02 0.377E+02 -.642E+02 0.316E+01 -.489E+01 0.234E+01 -.525E-03 -.629E-04 -.165E-03
0.658E+02 0.829E+02 0.156E+03 -.664E+02 -.846E+02 -.157E+03 0.606E+00 0.163E+01 0.111E+01 -.459E-03 -.775E-03 -.488E-05
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.162E+03 0.984E+00 0.838E+00 0.171E+01 0.318E-03 -.103E-02 0.703E-03
0.184E+02 0.141E+02 0.304E+02 -.141E+02 -.196E+02 -.290E+02 -.432E+01 0.549E+01 -.133E+01 -.135E-03 0.408E-03 0.111E-02
-.891E+01 -.110E+03 -.657E+02 0.922E+01 0.112E+03 0.670E+02 -.304E+00 -.190E+01 -.126E+01 -.320E-03 0.171E-03 0.498E-03
-.450E+02 -.957E+02 -.714E+02 0.459E+02 0.964E+02 0.727E+02 -.907E+00 -.686E+00 -.134E+01 -.766E-03 0.212E-03 0.190E-03
0.631E+02 -.379E+01 0.317E+02 -.672E+02 0.573E+01 -.381E+02 0.405E+01 -.194E+01 0.648E+01 -.773E-03 -.115E-03 0.272E-03
0.112E+03 -.475E+02 -.873E+02 -.114E+03 0.485E+02 0.891E+02 0.187E+01 -.987E+00 -.189E+01 -.660E-04 0.447E-03 0.128E-02
0.109E+03 -.732E+02 -.423E+02 -.110E+03 0.739E+02 0.420E+02 0.974E+00 -.690E+00 0.322E+00 0.404E-03 0.100E-03 0.115E-02
0.454E+02 -.437E+02 0.307E+02 -.467E+02 0.445E+02 -.325E+02 0.127E+01 -.838E+00 0.175E+01 -.812E-04 -.100E-02 -.996E-04
-.279E+02 0.443E+02 0.589E+02 0.275E+02 -.441E+02 -.600E+02 0.307E+00 -.219E+00 0.109E+01 0.445E-04 -.120E-02 -.590E-03
-.618E+02 0.709E+02 0.539E+02 0.628E+02 -.713E+02 -.551E+02 -.105E+01 0.439E+00 0.122E+01 -.557E-03 -.759E-03 -.577E-03
0.109E+03 0.515E+01 0.641E+02 -.114E+03 -.498E+01 -.656E+02 0.486E+01 -.169E+00 0.153E+01 0.315E-02 -.421E-03 0.289E-02
-.130E+03 0.351E+02 -.891E+01 0.139E+03 -.363E+02 0.785E+01 -.832E+01 0.116E+01 0.107E+01 -.328E-02 -.513E-03 -.133E-02
-.404E+02 0.386E+02 0.494E+02 0.422E+02 -.402E+02 -.525E+02 -.177E+01 0.160E+01 0.303E+01 -.279E-02 -.479E-04 -.901E-05
0.826E+02 -.726E+02 -.120E+03 -.837E+02 0.751E+02 0.124E+03 0.111E+01 -.251E+01 -.472E+01 0.189E-02 0.134E-02 -.170E-02
-.973E+02 -.136E+02 0.724E+02 0.101E+03 0.125E+02 -.747E+02 -.356E+01 0.107E+01 0.230E+01 -.139E-02 -.139E-02 0.635E-03
0.701E+02 0.183E+01 -.740E+02 -.685E+02 -.327E+01 0.759E+02 -.165E+01 0.144E+01 -.194E+01 0.732E-04 -.161E-02 -.320E-02
0.314E+02 0.629E+02 0.116E+03 -.331E+02 -.646E+02 -.120E+03 0.171E+01 0.175E+01 0.353E+01 -.248E-04 -.303E-02 0.184E-02
-.688E+00 0.212E+02 -.136E+03 0.109E+01 -.217E+02 0.141E+03 -.416E+00 0.489E+00 -.540E+01 -.179E-02 0.181E-02 -.194E-02
0.921E+01 0.880E+02 0.820E+02 -.121E+02 -.947E+02 -.843E+02 0.288E+01 0.672E+01 0.225E+01 0.389E-02 0.263E-02 0.127E-02
0.654E+02 -.288E+02 0.681E+02 -.665E+02 0.295E+02 -.698E+02 0.106E+01 -.653E+00 0.177E+01 0.147E-02 0.320E-03 -.140E-02
0.134E+03 0.967E+01 0.194E+02 -.159E+03 -.249E+02 0.108E+02 0.245E+02 0.153E+02 -.302E+02 -.702E-03 -.383E-02 0.391E-02
0.662E+02 0.173E+03 -.168E+03 -.860E+02 -.223E+03 0.181E+03 0.198E+02 0.497E+02 -.124E+02 0.514E-02 0.223E-03 0.457E-02
0.710E+02 -.186E+03 0.238E+03 -.815E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.350E+02 0.694E-02 0.110E-02 0.191E-02
-.281E+02 0.285E+03 -.141E+03 0.372E+02 -.329E+03 0.176E+03 -.916E+01 0.434E+02 -.344E+02 -.467E-02 -.107E-02 -.976E-04
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.286E+02 -.141E+02 -.534E+02 0.728E+01 -.634E-02 -.262E-02 -.474E-02
-.644E+02 -.233E+02 0.106E+03 0.845E+02 0.355E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 -.232E-02 -.600E-02 -.858E-02
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.160E+02 0.272E-03 -.867E-02 0.335E-03
0.160E+03 -.638E+02 0.176E+03 -.198E+03 0.805E+02 -.212E+03 0.381E+02 -.166E+02 0.362E+02 -.184E-02 0.246E-02 0.396E-02
-.117E+03 0.832E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.421E+02 0.177E+02 -.324E+02 -.566E-03 -.203E-02 -.957E-03
0.181E+03 -.204E+03 -.987E+02 -.214E+03 0.248E+03 0.895E+02 0.329E+02 -.441E+02 0.916E+01 0.641E-02 0.977E-02 -.173E-02
-.156E+03 -.255E+02 -.143E+03 0.187E+03 0.178E+02 0.171E+03 -.311E+02 0.773E+01 -.279E+02 -.426E-02 0.895E-02 0.108E-01
-.221E+02 0.217E+03 0.110E+02 -.456E+01 -.263E+03 -.210E+02 0.267E+02 0.461E+02 0.101E+02 -.477E-02 -.282E-02 -.300E-02
-.248E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.248E-02 -.634E-05 -.171E-05
0.347E+03 0.132E+03 0.835E+01 -.397E+03 -.152E+03 0.143E+01 0.501E+02 0.201E+02 -.977E+01 0.138E-01 0.892E-02 -.313E-02
-.254E+03 -.988E+02 -.263E+03 0.286E+03 0.103E+03 0.304E+03 -.315E+02 -.375E+01 -.409E+02 -.670E-02 -.673E-02 -.335E-02
-.213E+03 -.568E+02 -.192E+03 0.233E+03 0.832E+02 0.217E+03 -.209E+02 -.263E+02 -.247E+02 -.607E-02 0.477E-02 0.637E-02
0.242E+03 0.232E+03 0.156E+03 -.276E+03 -.276E+03 -.170E+03 0.337E+02 0.442E+02 0.131E+02 -.786E-02 -.167E-01 -.838E-02
-.112E+03 -.680E+02 0.194E+03 0.156E+03 0.933E+02 -.214E+03 -.440E+02 -.253E+02 0.199E+02 0.820E-03 0.469E-02 0.556E-02
0.219E+03 0.159E+03 0.162E+02 -.270E+03 -.178E+03 -.694E+01 0.506E+02 0.186E+02 -.923E+01 0.660E-02 -.218E-02 -.304E-02
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.385E+02 -.381E+02 -.158E+02 -.400E-03 0.133E-01 0.651E-02
0.113E+03 -.962E+02 -.958E+02 -.122E+03 0.124E+03 0.129E+03 0.845E+01 -.275E+02 -.331E+02 0.428E-02 -.221E-02 0.678E-02
0.221E+03 0.547E+02 -.135E+03 -.246E+03 -.652E+02 0.180E+03 0.258E+02 0.106E+02 -.453E+02 0.845E-02 -.435E-02 0.522E-02
-.228E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.343E+02 0.258E+02 0.370E+02 -.175E-02 0.147E-03 -.293E-02
0.893E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.248E-02 -.275E-02 0.384E-03
-.119E+02 0.821E+02 0.273E+03 0.190E+02 -.816E+02 -.329E+03 -.707E+01 -.433E+00 0.559E+02 0.152E-02 0.288E-02 -.738E-02
-.106E+02 -.424E+02 0.232E+01 0.108E+02 0.480E+02 -.460E+01 -.226E+00 -.555E+01 0.227E+01 -.869E-04 0.996E-05 0.152E-03
-.428E+01 0.565E+02 -.477E+02 0.376E+01 -.618E+02 0.501E+02 0.520E+00 0.536E+01 -.244E+01 -.593E-04 0.282E-03 0.144E-03
-.423E+02 -.145E+02 0.543E+02 0.458E+02 0.160E+02 -.588E+02 -.341E+01 -.150E+01 0.454E+01 -.213E-03 -.174E-03 -.354E-04
-.245E+02 -.429E+02 0.189E+02 0.284E+02 0.473E+02 -.185E+02 -.382E+01 -.441E+01 -.461E+00 -.470E-04 -.131E-03 0.329E-04
0.610E+02 0.207E+02 -.198E+02 -.646E+02 -.218E+02 0.242E+02 0.362E+01 0.114E+01 -.435E+01 0.170E-03 0.323E-03 -.424E-04
0.566E+02 0.470E+02 -.285E+01 -.606E+02 -.512E+02 0.228E+01 0.394E+01 0.426E+01 0.569E+00 -.828E-05 0.175E-03 -.943E-04
-.351E+02 0.261E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.361E+01 0.431E+01 0.180E+01 -.232E-03 -.115E-03 -.442E-04
-.641E+02 -.496E+01 -.104E+01 0.700E+02 0.516E+01 0.157E+01 -.585E+01 -.199E+00 -.520E+00 -.928E-04 -.490E-05 0.255E-03
0.293E+02 -.354E+02 -.112E+02 -.326E+02 0.396E+02 0.134E+02 0.336E+01 -.422E+01 -.225E+01 0.121E-04 0.555E-04 0.217E-03
0.444E+02 0.741E+00 0.175E+02 -.502E+02 -.154E+01 -.175E+02 0.578E+01 0.810E+00 0.199E-01 -.209E-03 0.364E-04 0.109E-03
0.402E+02 -.229E+02 0.239E+01 -.443E+02 0.262E+02 -.493E+01 0.417E+01 -.334E+01 0.254E+01 0.199E-03 0.257E-03 -.746E-04
-.240E+02 0.313E+02 -.248E+02 0.283E+02 -.346E+02 0.273E+02 -.428E+01 0.328E+01 -.250E+01 0.512E-04 -.910E-04 0.552E-04
-.273E+01 0.383E+02 -.613E+02 0.286E+01 -.428E+02 0.653E+02 -.141E+00 0.449E+01 -.398E+01 -.432E-04 0.114E-03 -.513E-04
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.599E+02 -.409E+01 0.243E+00 -.414E+01 -.118E-03 -.830E-04 0.161E-05
0.326E+02 -.253E+02 0.333E+02 -.329E+02 0.300E+02 -.370E+02 0.278E+00 -.469E+01 0.371E+01 0.253E-03 -.451E-03 0.203E-03
0.409E+02 -.273E+02 0.348E+02 -.453E+02 0.279E+02 -.387E+02 0.439E+01 -.593E+00 0.391E+01 0.126E-03 0.448E-04 -.929E-04
-.564E+02 0.218E+01 0.156E+02 0.608E+02 -.356E+01 -.193E+02 -.435E+01 0.136E+01 0.369E+01 -.261E-03 -.340E-03 -.395E-03
-.714E+02 -.895E+01 -.119E+02 0.770E+02 0.915E+01 0.136E+02 -.561E+01 -.195E+00 -.167E+01 -.547E-04 -.183E-03 0.545E-04
0.456E+02 -.284E+02 -.236E+02 -.499E+02 0.299E+02 0.271E+02 0.432E+01 -.154E+01 -.357E+01 0.153E-03 0.512E-04 0.222E-03
0.753E+02 -.215E+01 0.931E+01 -.808E+02 0.178E+01 -.110E+02 0.559E+01 0.381E+00 0.166E+01 0.411E-04 -.236E-03 -.106E-03
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.254E+00 0.378E-04 -.229E-03 0.130E-03
0.485E+02 0.327E+02 -.600E+01 -.532E+02 -.363E+02 0.622E+01 0.468E+01 0.360E+01 -.221E+00 0.303E-03 0.780E-04 -.309E-04
0.659E+02 0.176E+02 0.129E+02 -.700E+02 -.198E+02 -.166E+02 0.418E+01 0.216E+01 0.375E+01 0.188E-03 -.173E-04 -.262E-03
0.657E+02 0.125E+02 -.857E+01 -.713E+02 -.128E+02 0.101E+02 0.557E+01 0.239E+00 -.156E+01 -.168E-03 0.112E-03 -.953E-04
-.624E+02 -.322E+02 -.494E+02 0.664E+02 0.339E+02 0.533E+02 -.404E+01 -.167E+01 -.382E+01 -.318E-03 0.214E-03 0.338E-03
-.711E+02 -.846E+01 -.315E+02 0.769E+02 0.823E+01 0.302E+02 -.575E+01 0.234E+00 0.134E+01 -.504E-04 -.195E-03 -.272E-03
0.115E+02 -.704E+01 0.423E+02 -.107E+02 0.735E+01 -.482E+02 -.763E+00 -.304E+00 0.588E+01 -.112E-03 0.136E-03 -.556E-04
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.282E+01 0.332E+01 -.366E-04 -.373E-04 -.749E-04
-.175E+01 0.146E+02 -.595E+02 0.129E+01 -.143E+02 0.652E+02 0.464E+00 -.227E+00 -.569E+01 -.795E-04 -.103E-03 0.327E-04
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.416E+02 -.398E+01 0.266E+01 -.319E+01 0.225E-04 0.111E-03 0.662E-04
-.407E+02 -.253E+02 -.970E+01 0.454E+02 0.289E+02 0.980E+01 -.473E+01 -.359E+01 -.101E+00 -.960E-04 0.341E-03 0.421E-04
0.557E+02 0.323E+02 0.182E+02 -.606E+02 -.356E+02 -.183E+02 0.486E+01 0.337E+01 0.102E+00 -.770E-04 -.330E-03 -.425E-03
0.415E+02 0.312E+02 0.386E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.243E+01 0.986E-04 0.284E-03 -.144E-03
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.296E+02 -.122E+02 0.588E+01 0.334E-01 0.826E+00 0.103E-03 -.770E-05 -.273E-03
-.456E+02 -.332E+02 -.476E+02 0.484E+02 0.375E+02 0.503E+02 -.283E+01 -.426E+01 -.278E+01 -.487E-03 0.132E-03 -.225E-03
-.680E+02 -.696E+01 -.523E+02 0.737E+02 0.630E+01 0.538E+02 -.575E+01 0.666E+00 -.154E+01 0.966E-04 0.204E-04 -.393E-03
0.644E+01 -.261E+02 -.576E+02 -.816E+01 0.277E+02 0.628E+02 0.172E+01 -.167E+01 -.517E+01 0.369E-03 -.329E-03 -.356E-03
0.734E+02 0.116E+02 -.845E-02 -.792E+02 -.124E+02 0.114E+01 0.573E+01 0.805E+00 -.112E+01 0.596E-03 0.772E-04 -.243E-04
-.341E+02 -.271E+02 0.653E+02 0.356E+02 0.295E+02 -.705E+02 -.153E+01 -.248E+01 0.514E+01 -.217E-03 0.602E-04 -.142E-03
-.419E+02 -.184E+02 0.142E+02 0.476E+02 0.195E+02 -.152E+02 -.576E+01 -.110E+01 0.981E+00 -.667E-03 -.275E-03 -.412E-03
-.409E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.685E+02 -.234E+01 0.135E+01 0.524E+01 -.591E-04 0.726E-04 -.217E-03
0.244E+02 -.179E+02 -.570E+02 -.269E+02 0.193E+02 0.622E+02 0.242E+01 -.138E+01 -.522E+01 -.473E-04 -.376E-04 0.129E-03
0.229E+02 0.498E+02 0.548E+02 -.230E+02 -.548E+02 -.578E+02 0.539E-01 0.503E+01 0.301E+01 -.211E-04 -.339E-04 0.531E-04
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.660E+02 0.353E+01 0.632E+00 0.463E+01 0.614E-04 -.338E-03 0.378E-04
-.190E+00 -.461E+02 -.372E+02 0.878E-01 0.512E+02 0.401E+02 0.104E+00 -.506E+01 -.295E+01 -.709E-04 0.325E-04 0.282E-04
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.500E+00 -.476E+01 -.174E-03 0.186E-03 -.424E-04
0.381E+02 -.159E+02 -.446E+02 -.402E+02 0.172E+02 0.500E+02 0.211E+01 -.136E+01 -.534E+01 0.190E-03 0.176E-03 0.631E-03
0.442E+02 -.292E+02 -.178E+02 -.491E+02 0.323E+02 0.183E+02 0.484E+01 -.308E+01 -.424E+00 -.120E-03 0.292E-03 0.370E-03
-.145E+02 0.259E+02 0.249E+02 0.167E+02 -.274E+02 -.300E+02 -.222E+01 0.150E+01 0.507E+01 -.247E-04 -.200E-03 -.310E-03
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.386E+02 -.214E+02 -.495E+01 0.291E+01 0.476E+00 0.176E-03 -.221E-03 -.164E-03
0.565E+02 0.247E+01 0.317E+02 -.621E+02 -.430E+01 -.360E+02 0.560E+01 0.183E+01 0.430E+01 -.933E-04 -.318E-03 -.117E-03
0.969E+01 -.183E+02 0.180E+02 -.126E+02 0.201E+02 -.228E+02 0.290E+01 -.182E+01 0.484E+01 -.223E-03 -.201E-03 -.342E-03
-----------------------------------------------------------------------------------------------
0.835E+01 0.488E+01 0.606E+02 -.120E-11 -.547E-12 0.533E-13 -.838E+01 -.492E+01 -.606E+02 0.140E-01 -.738E-02 0.715E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66733 5.99207 11.87087 0.001981 0.006148 0.001580
0.29844 6.68921 12.46734 0.002974 -0.005976 0.012463
0.38609 7.96403 11.88930 0.003113 -0.000385 0.006730
12.84190 8.08096 10.85937 0.004335 -0.011829 0.008347
1.31251 8.90513 12.32513 -0.001271 -0.005727 0.002168
2.12763 8.48859 13.37174 0.000783 0.007824 -0.003004
2.05337 7.20512 0.46055 -0.004347 -0.006912 0.002382
1.14248 6.25468 0.01396 -0.000422 -0.003294 0.004432
2.90915 7.17212 1.67541 -0.003839 -0.007150 0.003056
3.02685 9.31689 0.74145 -0.006548 -0.002209 -0.003381
3.67646 9.06591 3.10767 -0.003717 0.005032 -0.000081
4.61252 10.08823 3.25097 0.004444 0.008804 -0.008134
4.69817 10.80017 4.44888 0.005317 0.007516 0.003753
3.84293 10.46907 5.49771 -0.004387 -0.007823 -0.001520
2.91213 9.43111 5.36338 -0.008921 -0.002484 0.009895
2.82987 8.73085 4.17369 -0.015709 -0.011658 -0.007664
4.49019 12.26994 7.01600 0.009879 -0.000631 0.008672
5.87856 12.37239 7.04779 0.004821 -0.000420 -0.001889
6.46005 0.03149 7.62151 0.024800 -0.013823 -0.003969
5.65210 1.03961 8.14908 -0.010011 -0.005395 0.000762
4.25924 0.94412 8.07226 -0.004963 0.016283 0.010675
3.68470 13.29301 7.50242 -0.032618 0.015272 0.004691
7.21522 2.06213 9.84115 -0.001275 -0.001664 0.002228
7.33480 3.43157 10.41313 -0.005198 0.008616 0.004014
6.37242 4.24550 9.80738 0.000099 0.000699 -0.000049
5.68242 3.44950 8.76914 0.009380 -0.001914 0.012045
6.16831 5.57533 10.16258 -0.003054 0.015820 -0.002655
7.04489 6.05923 11.12622 0.014044 -0.003118 0.001217
8.02636 5.25276 11.70788 0.008288 -0.000819 0.001951
8.19603 3.90847 11.39531 0.013075 0.001237 0.011934
8.88285 6.10599 12.56018 -0.015678 0.000950 -0.012126
7.23990 7.45250 11.61133 0.013893 -0.001252 0.000824
9.30921 8.56309 12.55446 0.013263 0.004081 0.002002
10.31605 8.50299 0.05455 0.000172 0.004090 -0.005102
11.30838 9.47449 0.08243 0.002403 -0.005731 0.009549
11.27972 10.53075 12.64659 -0.008070 -0.009049 -0.015045
10.24142 10.63619 11.72079 0.003338 -0.003180 0.001723
9.25873 9.65195 11.66935 0.002094 0.009976 -0.014849
12.64342 11.97007 0.42333 -0.000165 -0.001039 -0.013735
0.44484 12.10376 0.79814 0.025691 -0.004969 0.011160
0.76391 12.50229 2.10262 0.022670 -0.006135 -0.006860
13.27339 12.80122 2.99664 -0.011068 -0.001659 -0.007431
11.93955 12.77582 2.56650 -0.021414 0.008540 0.019956
11.62054 12.34770 1.29453 -0.036964 -0.002300 0.003957
12.61947 12.31944 5.28954 0.001051 0.000414 0.007889
12.67456 13.03346 6.57019 0.005895 0.001213 0.000248
0.19248 0.48070 6.50615 0.000873 -0.007194 -0.009817
0.67520 0.53331 5.08170 -0.000837 -0.006793 0.002150
0.61288 1.16921 7.64072 0.019705 0.009704 0.009297
13.38253 0.96512 8.79042 -0.001140 -0.012961 -0.009217
12.21761 0.20291 8.76513 -0.003314 -0.009451 0.002436
11.85076 12.89335 7.67488 -0.014877 -0.012220 0.011286
11.52100 0.30925 10.05931 0.044952 0.017010 -0.020487
0.04684 1.49201 10.20411 -0.004196 -0.029067 0.002906
11.98404 1.47412 12.21721 -0.014094 0.003703 0.001118
10.63376 1.48723 12.61514 -0.013784 -0.001400 -0.009624
10.26826 1.93179 0.41416 -0.020497 -0.002295 -0.017128
11.23764 2.39753 1.30310 -0.003952 0.007453 0.018065
12.58302 2.36330 0.92943 0.022797 0.006273 -0.004594
12.95616 1.89377 13.14358 0.025161 0.004494 0.003844
9.83509 3.38694 3.06173 -0.024166 0.022248 0.012690
8.88402 4.03025 2.26139 0.004221 -0.005300 0.006731
7.81490 4.70883 2.85470 -0.001141 0.001020 -0.019314
7.68276 4.75149 4.24125 0.008630 -0.003723 0.000765
8.63038 4.09239 5.03813 0.002727 -0.002241 0.003283
9.69348 3.40995 4.45779 -0.008691 0.004167 0.010133
5.44076 5.37677 5.40522 -0.026460 -0.034096 -0.010512
5.16298 6.51833 6.35236 0.009548 -0.002823 -0.004090
6.27254 7.37183 6.34478 0.007924 0.002482 0.006124
7.21970 6.88259 5.31879 -0.007987 -0.008460 -0.002829
6.41744 8.45106 7.21379 0.007407 0.014739 0.005338
5.34697 8.65985 8.07231 -0.012792 0.001693 0.001885
4.19254 7.87547 8.03009 -0.008398 -0.004290 -0.009188
4.06915 6.77235 7.18162 -0.014893 -0.011768 -0.003624
3.18749 8.49999 8.93874 0.026748 0.011578 0.000528
5.14629 9.75937 9.04770 0.004194 0.006343 -0.002552
3.07739 10.78956 10.01415 -0.020203 0.004393 -0.011078
1.71216 10.94272 9.74513 -0.000988 -0.013940 -0.014455
1.04167 12.11147 10.09738 -0.026614 -0.017408 -0.021417
1.74140 13.19358 10.63681 0.006055 0.002976 0.003465
3.07232 12.99832 11.02310 0.005370 -0.001541 -0.003283
3.73146 11.80156 10.73824 0.019919 -0.001594 -0.000501
1.49443 3.64374 10.05572 0.030380 0.013470 -0.022873
0.09423 3.06620 10.20769 -0.014663 0.022678 -0.020624
12.63663 3.59481 9.21904 0.003255 -0.016183 0.018847
13.03333 4.31045 8.14140 0.005186 0.009427 -0.010216
0.90544 4.53332 7.86387 0.007419 0.004907 -0.011951
1.86180 4.18760 8.75639 -0.021608 -0.009914 -0.006804
11.13719 5.87149 7.93035 0.012401 -0.007397 0.001482
10.92673 6.99678 7.01407 0.001069 0.005833 -0.000072
11.57335 6.71304 5.80224 0.003394 0.007303 -0.006393
12.36569 5.47082 5.99095 -0.007742 0.005036 0.004990
11.44696 7.53932 4.68766 -0.001139 -0.001882 -0.004523
10.68508 8.68433 4.90136 -0.011164 -0.003126 -0.001012
10.16055 9.01481 6.15282 -0.007369 0.005109 -0.000023
10.23993 8.17798 7.25388 -0.005960 -0.001061 0.003725
9.38152 10.26261 6.02864 -0.004028 -0.003376 -0.004835
10.15069 9.66853 3.92262 0.004542 -0.002512 -0.013550
8.65911 11.69535 4.14550 -0.003894 -0.005628 -0.004078
7.86111 11.58281 3.00231 -0.001731 -0.001170 0.000977
7.06390 12.65302 2.59308 -0.003822 -0.007674 -0.008788
7.06509 0.37015 3.33891 0.011814 -0.010523 0.008382
7.90753 0.49600 4.44956 -0.001098 -0.002025 -0.003482
8.70411 12.90699 4.84723 -0.000217 0.010834 0.009980
5.61024 1.72855 1.94539 0.003367 -0.004165 0.014828
4.41999 2.45442 2.05030 0.003833 -0.002511 0.005615
3.77739 2.86503 0.88495 -0.009004 0.005469 0.002435
4.30205 2.54819 13.09919 0.005854 -0.006766 -0.001673
5.48824 1.81887 13.01855 -0.004568 -0.002768 -0.012356
6.16082 1.41639 0.70092 0.023443 -0.017628 -0.018756
12.12772 6.88571 10.95527 0.000612 -0.000714 0.000648
3.41087 8.48993 1.83312 -0.000756 0.008010 0.013675
6.21565 2.14911 8.83594 -0.009003 -0.002279 -0.001925
8.44570 7.44392 12.36061 0.008263 0.005831 -0.005872
13.45382 13.01533 4.39527 -0.003991 -0.010893 -0.024625
12.34708 1.05357 10.90286 -0.029880 -0.000867 0.031045
6.75466 5.62841 4.89911 0.001264 -0.003823 0.003280
3.78677 9.66773 9.47828 -0.015786 0.007494 0.001986
12.11162 5.04049 7.33814 0.011883 0.003894 -0.000808
9.35839 10.57837 4.66570 -0.001812 0.003793 -0.001527
3.80687 11.09610 6.71856 0.010114 0.009543 -0.010044
12.23942 4.87119 12.11566 0.013781 0.001079 0.012802
12.59727 8.98623 10.07424 0.016197 0.000084 0.005373
3.11256 6.24095 2.43935 -0.010887 0.000683 -0.001074
3.33627 10.48962 0.60250 -0.010956 0.001874 -0.010701
12.31352 11.47195 12.63957 -0.001320 -0.004938 0.004444
7.80057 1.04793 10.17935 -0.004684 0.000570 -0.000327
4.82398 3.82551 7.98256 -0.008429 0.009076 0.009195
9.80329 5.74397 13.27506 0.014678 -0.008158 0.005302
6.52515 8.42122 11.40344 0.013448 0.021524 -0.004203
10.98543 2.77515 2.61533 0.003642 -0.001269 -0.023409
12.00770 11.28740 5.04785 -0.005309 0.005512 -0.004848
1.50613 1.26777 4.57970 0.003598 -0.000167 -0.000065
10.41060 13.31917 10.30835 -0.014350 -0.000729 0.005218
2.25857 3.71595 11.02463 0.000296 -0.014002 0.004414
1.23427 1.00974 10.84138 0.001634 0.004228 0.012143
4.73881 4.42977 5.11572 0.038298 0.024876 -0.000212
8.21569 7.44156 4.88052 0.006359 0.007044 0.014028
2.04869 8.10026 9.15036 -0.019119 -0.019238 -0.005530
5.95909 10.59777 9.39102 -0.016373 0.002849 0.000696
6.23306 1.43974 3.14774 -0.004817 0.007200 -0.003597
10.58161 5.66227 9.00735 0.012004 0.003264 0.013327
13.11741 4.90852 5.21427 -0.002500 0.003192 -0.005053
8.82359 10.87918 6.93295 -0.005615 -0.005235 0.004245
10.29344 9.68740 2.71475 -0.004126 0.007482 0.019026
1.35563 9.91237 11.91755 -0.000133 0.010397 -0.005100
1.04774 5.26781 0.46722 -0.000561 -0.006719 0.007405
5.25105 10.35899 2.41308 0.000056 -0.003360 -0.013183
5.40809 11.61963 4.54531 0.007403 -0.004124 -0.008053
2.23226 9.21364 6.18800 0.007667 0.006763 -0.002385
2.08750 7.94136 4.05808 -0.004435 0.004112 0.002284
6.52290 11.56721 6.70122 -0.002443 0.004488 0.001446
7.54390 0.08774 7.70697 0.003246 -0.000354 0.007682
3.63360 1.72576 8.49697 0.005130 0.001312 0.003662
2.60651 13.15141 7.49507 0.008594 0.007231 0.001295
5.40366 6.19246 9.69366 0.003680 0.011061 -0.003051
8.97651 3.30094 11.85401 -0.006800 -0.001162 0.000504
10.33974 7.69430 0.77665 -0.003998 -0.005656 0.000084
12.08574 9.42872 0.84400 -0.009624 -0.007839 -0.000686
10.19695 11.48525 11.04142 0.005218 -0.001760 -0.003442
8.45422 9.74262 10.94048 0.004062 0.003278 -0.013501
1.24441 11.84649 0.10369 -0.002806 -0.006835 -0.010108
1.80645 12.53633 2.42062 0.003158 -0.001689 -0.006133
11.14087 13.06693 3.24884 0.011473 0.000725 -0.007354
10.58047 12.27802 0.97873 0.005390 0.002029 0.000541
1.47727 1.83076 7.61052 0.010443 -0.001002 -0.002366
10.98603 12.22732 7.70528 0.009636 0.009209 0.000768
9.86550 1.11564 11.93927 0.010919 -0.002754 -0.001752
9.22024 1.89221 0.70960 -0.005080 -0.003161 -0.008107
13.34421 2.68140 1.64371 -0.012648 0.001287 0.010475
0.47615 1.85614 12.88784 0.001159 -0.000379 0.013601
9.01493 4.06832 1.18314 -0.012211 0.006765 0.001662
7.09734 5.24135 2.22899 -0.006681 0.004296 -0.004794
8.54137 4.13907 6.12601 0.001289 -0.002054 -0.000364
10.44340 2.90686 5.07064 -0.005774 0.007555 -0.001202
7.29275 9.10049 7.22386 -0.002750 0.004036 -0.000031
3.17291 6.15587 7.16386 0.002334 -0.006949 -0.008447
1.13563 10.14207 9.28874 0.007744 -0.003183 -0.001525
13.50996 12.13440 9.93782 -0.002034 -0.008404 -0.008223
3.60379 0.32847 11.53807 -0.012928 0.005820 0.000110
4.77181 11.68332 11.02968 -0.005587 0.011395 0.000801
13.29928 3.36738 11.21625 0.002407 -0.001986 0.009834
11.57996 3.42778 9.42211 -0.009511 -0.003145 0.008870
1.18016 5.01050 6.92246 -0.009668 -0.001132 0.004994
2.91482 4.40203 8.57740 0.001104 -0.006472 -0.005670
11.88388 7.29080 3.71978 -0.007606 0.003060 0.000026
9.78758 8.42258 8.21520 -0.002040 -0.003144 0.005603
7.83954 10.64494 2.44769 -0.003886 -0.000952 0.001723
6.40752 12.53709 1.73158 0.006956 -0.004398 0.003924
7.89423 1.43212 5.00400 0.001853 0.003237 0.000075
9.33700 13.00275 5.72714 0.000687 0.004511 0.007888
4.02917 2.70210 3.03800 0.008184 -0.000028 0.014119
2.85621 3.44471 0.96150 0.001716 0.006491 0.013248
5.90780 1.54329 12.05042 -0.004309 0.000945 0.008534
7.09907 0.86864 0.62255 0.000808 -0.001250 -0.000534
11.34120 6.63449 10.34747 0.012508 -0.000893 0.007351
3.78196 2.87347 12.19967 -0.000997 -0.005443 0.010076
-----------------------------------------------------------------------------------
total drift: -0.013354 -0.045175 0.062445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6084827192 eV
energy without entropy= -1428.6575229367 energy(sigma->0) = -1428.62482946
d Force = 0.9473712E-04[ 0.116E-05, 0.188E-03] d Energy = 0.9132140E-04 0.342E-05
d Force = 0.1651501E+00[ 0.165E+00, 0.165E+00] d Ewald = 0.1651496E+00 0.531E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3143686E-03 (-0.1932647E-01)
number of electron 692.0000001 magnetization
augmentation part 29.5022293 magnetization
free energy = -0.142860880095E+04 energy without entropy= -0.142865773656E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3825495E-03 (-0.4724949E-03)
number of electron 692.0000001 magnetization
augmentation part 29.5019197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
0.9023
free energy = -0.142860918350E+04 energy without entropy= -0.142865803172E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2532973E-04 (-0.1300059E-04)
number of electron 692.0000001 magnetization
augmentation part 29.5016739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
1.0033 1.7478
free energy = -0.142860915817E+04 energy without entropy= -0.142865798748E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.3706235E-05 (-0.5727461E-05)
number of electron 692.0000001 magnetization
augmentation part 29.5016739 magnetization
free energy = -0.142860915446E+04 energy without entropy= -0.142865787653E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1588 2 -55.2451 3 -55.2638 4 -57.1817 5 -55.1048
6 -55.3093 7 -55.3256 8 -55.2094 9 -57.2458 10 -57.2655
11 -55.3605 12 -54.4424 13 -54.3228 14 -55.8728 15 -54.3766
16 -54.4915 17 -55.6895 18 -54.2716 19 -54.3659 20 -55.4147
21 -54.4196 22 -54.2590 23 -57.4365 24 -55.5456 25 -55.5411
26 -57.4765 27 -55.4443 28 -55.5529 29 -55.5158 30 -55.3651
31 -57.4095 32 -57.4630 33 -55.3352 34 -54.1362 35 -54.0857
36 -55.4459 37 -53.8978 38 -54.1583 39 -55.5921 40 -54.1597
41 -54.3219 42 -55.2705 43 -54.2813 44 -54.1386 45 -57.3194
46 -55.3462 47 -55.4279 48 -57.3146 49 -55.2947 50 -55.4996
51 -55.2679 52 -55.2140 53 -56.9557 54 -57.5147 55 -55.3884
56 -54.2206 57 -54.3069 58 -55.7181 59 -54.1952 60 -54.2868
61 -55.9984 62 -54.4034 63 -54.5787 64 -55.4259 65 -54.6831
66 -54.5269 67 -57.2370 68 -55.4065 69 -55.4062 70 -57.2955
71 -55.2474 72 -55.3532 73 -55.3969 74 -55.3269 75 -57.3367
76 -57.1922 77 -55.3294 78 -54.1887 79 -54.2396 80 -55.7683
81 -54.1559 82 -54.2042 83 -56.4633 84 -55.0437 85 -55.0370
86 -56.0551 87 -55.1953 88 -54.6374 89 -57.8804 90 -55.6109
91 -55.6170 92 -57.7275 93 -55.4251 94 -55.4524 95 -55.4339
96 -55.4120 97 -57.3578 98 -57.3039 99 -55.4614 100 -54.5564
101 -54.4431 102 -55.8742 103 -54.3264 104 -54.5324 105 -55.4766
106 -53.8051 107 -53.8638 108 -53.6713 109 -53.9954 110 -54.0583
111 -70.2849 112 -70.6190 113 -70.9168 114 -70.8781 115 -70.7003
116 -70.5778 117 -70.6054 118 -70.7064 119 -71.1960 120 -70.8037
121 -77.2683 122 -75.8500 123 -75.8239 124 -75.9464 125 -76.0016
126 -76.8722 127 -76.1078 128 -76.1953 129 -76.1477 130 -76.1631
131 -77.3168 132 -76.0967 133 -75.9500 134 -75.5383 135 -75.7677
136 -77.2013 137 -75.8696 138 -76.0294 139 -76.0206 140 -75.8972
141 -77.1361 142 -76.6984 143 -76.4484 144 -76.0715 145 -75.9932
146 -37.9617 147 -38.1116 148 -37.6255 149 -37.6370 150 -37.7602
151 -37.7711 152 -37.4924 153 -37.5130 154 -37.7523 155 -37.6563
156 -38.4170 157 -38.2256 158 -37.2903 159 -37.4211 160 -36.9663
161 -37.2924 162 -37.3496 163 -37.4336 164 -37.5912 165 -37.4510
166 -38.3005 167 -38.1303 168 -37.2565 169 -37.7274 170 -37.4254
171 -37.4497 172 -37.6307 173 -37.7340 174 -38.0415 175 -37.8756
176 -38.1804 177 -38.2699 178 -37.2821 179 -37.6873 180 -37.3843
181 -37.2138 182 -37.8852 183 -38.1213 184 -38.1912 185 -37.7564
186 -38.3368 187 -38.3718 188 -37.7115 189 -37.7537 190 -37.6074
191 -37.8220 192 -36.8985 193 -37.0517 194 -37.3523 195 -37.5870
196 -39.8676 197 -36.8341
E-fermi : -0.4045 XC(G=0): -7.3481 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9867 2.00000
2 -22.6649 2.00000
3 -22.6607 2.00000
4 -22.6253 2.00000
5 -22.6207 2.00000
6 -22.5730 2.00000
7 -22.5504 2.00000
8 -22.5342 2.00000
9 -22.4643 2.00000
10 -22.4443 2.00000
11 -22.4006 2.00000
12 -22.3963 2.00000
13 -22.3529 2.00000
14 -22.2822 2.00000
15 -22.2297 2.00000
16 -22.1043 2.00000
17 -22.0869 2.00000
18 -21.9828 2.00000
19 -21.9332 2.00000
20 -21.8949 2.00000
21 -21.8866 2.00000
22 -21.8736 2.00000
23 -21.8007 2.00000
24 -21.7459 2.00000
25 -21.5048 2.00000
26 -20.2737 2.00000
27 -19.9502 2.00000
28 -19.8825 2.00000
29 -19.8698 2.00000
30 -19.7748 2.00000
31 -19.7362 2.00000
32 -19.7257 2.00000
33 -19.6913 2.00000
34 -19.6483 2.00000
35 -19.3868 2.00000
36 -18.1637 2.00000
37 -18.1039 2.00000
38 -17.9790 2.00000
39 -17.9325 2.00000
40 -17.7498 2.00000
41 -17.2825 2.00000
42 -17.1331 2.00000
43 -17.1159 2.00000
44 -16.9763 2.00000
45 -16.9050 2.00000
46 -16.8474 2.00000
47 -16.7687 2.00000
48 -16.6921 2.00000
49 -16.5934 2.00000
50 -16.4061 2.00000
51 -16.0232 2.00000
52 -15.9564 2.00000
53 -15.8627 2.00000
54 -15.7571 2.00000
55 -15.6233 2.00000
56 -15.3662 2.00000
57 -15.2738 2.00000
58 -15.2541 2.00000
59 -15.0692 2.00000
60 -15.0068 2.00000
61 -14.9910 2.00000
62 -14.7834 2.00000
63 -14.7526 2.00000
64 -14.7235 2.00000
65 -14.4255 2.00000
66 -14.3334 2.00000
67 -14.2911 2.00000
68 -14.2201 2.00000
69 -14.1977 2.00000
70 -14.1770 2.00000
71 -14.0862 2.00000
72 -14.0330 2.00000
73 -13.9910 2.00000
74 -13.9722 2.00000
75 -13.9273 2.00000
76 -13.8682 2.00000
77 -13.7163 2.00000
78 -13.6473 2.00000
79 -13.4952 2.00000
80 -13.3901 2.00000
81 -13.0461 2.00000
82 -12.9236 2.00000
83 -12.8850 2.00000
84 -12.7885 2.00000
85 -12.6657 2.00000
86 -12.5647 2.00000
87 -12.5504 2.00000
88 -12.5093 2.00000
89 -12.4531 2.00000
90 -12.2938 2.00000
91 -12.1732 2.00000
92 -12.0014 2.00000
93 -11.9667 2.00000
94 -11.7419 2.00000
95 -11.7008 2.00000
96 -11.6224 2.00000
97 -11.4607 2.00000
98 -11.4514 2.00000
99 -11.3250 2.00000
100 -11.2077 2.00000
101 -11.1710 2.00000
102 -11.0733 2.00000
103 -11.0424 2.00000
104 -10.9931 2.00000
105 -10.9749 2.00000
106 -10.8997 2.00000
107 -10.8352 2.00000
108 -10.6912 2.00000
109 -10.6511 2.00000
110 -10.5744 2.00000
111 -10.5464 2.00000
112 -10.5314 2.00000
113 -10.4251 2.00000
114 -10.3811 2.00000
115 -10.3376 2.00000
116 -10.2700 2.00000
117 -10.2673 2.00000
118 -10.2034 2.00000
119 -10.1859 2.00000
120 -10.1040 2.00000
121 -10.0573 2.00000
122 -10.0078 2.00000
123 -9.9225 2.00000
124 -9.8030 2.00000
125 -9.7164 2.00000
126 -9.5741 2.00000
127 -9.4749 2.00000
128 -9.4236 2.00000
129 -9.3341 2.00000
130 -9.2224 2.00000
131 -9.1777 2.00000
132 -9.1181 2.00000
133 -9.0977 2.00000
134 -9.0441 2.00000
135 -8.9500 2.00000
136 -8.8612 2.00000
137 -8.8173 2.00000
138 -8.8004 2.00000
139 -8.7893 2.00000
140 -8.7080 2.00000
141 -8.6978 2.00000
142 -8.4667 2.00000
143 -8.4028 2.00000
144 -8.3469 2.00000
145 -8.2854 2.00000
146 -8.1421 2.00000
147 -8.1076 2.00000
148 -8.0817 2.00000
149 -8.0100 2.00000
150 -7.9045 2.00000
151 -7.8602 2.00000
152 -7.8417 2.00000
153 -7.7955 2.00000
154 -7.7830 2.00000
155 -7.7112 2.00000
156 -7.6687 2.00000
157 -7.6236 2.00000
158 -7.5717 2.00000
159 -7.5269 2.00000
160 -7.4216 2.00000
161 -7.3900 2.00000
162 -7.3438 2.00000
163 -7.2951 2.00000
164 -7.2146 2.00000
165 -7.1948 2.00000
166 -7.1587 2.00000
167 -7.1398 2.00000
168 -7.1238 2.00000
169 -7.1149 2.00000
170 -7.0989 2.00000
171 -7.0556 2.00000
172 -7.0325 2.00000
173 -7.0236 2.00000
174 -7.0035 2.00000
175 -6.9620 2.00000
176 -6.9346 2.00000
177 -6.9133 2.00000
178 -6.8882 2.00000
179 -6.8550 2.00000
180 -6.8211 2.00000
181 -6.8117 2.00000
182 -6.7958 2.00000
183 -6.7484 2.00000
184 -6.7400 2.00000
185 -6.6907 2.00000
186 -6.6855 2.00000
187 -6.6624 2.00000
188 -6.6374 2.00000
189 -6.5886 2.00000
190 -6.5725 2.00000
191 -6.5251 2.00000
192 -6.4789 2.00000
193 -6.4599 2.00000
194 -6.4401 2.00000
195 -6.3981 2.00000
196 -6.3828 2.00000
197 -6.3772 2.00000
198 -6.3550 2.00000
199 -6.3358 2.00000
200 -6.2944 2.00000
201 -6.2710 2.00000
202 -6.2288 2.00000
203 -6.1975 2.00000
204 -6.1833 2.00000
205 -6.1453 2.00000
206 -6.1272 2.00000
207 -6.1040 2.00000
208 -6.0990 2.00000
209 -6.0528 2.00000
210 -6.0247 2.00000
211 -6.0068 2.00000
212 -5.9937 2.00000
213 -5.9517 2.00000
214 -5.9456 2.00000
215 -5.9204 2.00000
216 -5.9042 2.00000
217 -5.8917 2.00000
218 -5.8702 2.00000
219 -5.8507 2.00000
220 -5.8272 2.00000
221 -5.8005 2.00000
222 -5.7692 2.00000
223 -5.7571 2.00000
224 -5.7127 2.00000
225 -5.6939 2.00000
226 -5.6836 2.00000
227 -5.6395 2.00000
228 -5.6205 2.00000
229 -5.5764 2.00000
230 -5.5517 2.00000
231 -5.5340 2.00000
232 -5.5209 2.00000
233 -5.5178 2.00000
234 -5.4621 2.00000
235 -5.4501 2.00000
236 -5.4000 2.00000
237 -5.3795 2.00000
238 -5.3581 2.00000
239 -5.3295 2.00000
240 -5.3099 2.00000
241 -5.2847 2.00000
242 -5.2569 2.00000
243 -5.2410 2.00000
244 -5.2132 2.00000
245 -5.1896 2.00000
246 -5.1800 2.00000
247 -5.1196 2.00000
248 -5.1038 2.00000
249 -5.0966 2.00000
250 -5.0792 2.00000
251 -5.0570 2.00000
252 -5.0146 2.00000
253 -4.9814 2.00000
254 -4.9674 2.00000
255 -4.9400 2.00000
256 -4.9207 2.00000
257 -4.8536 2.00000
258 -4.8423 2.00000
259 -4.8189 2.00000
260 -4.7852 2.00000
261 -4.7713 2.00000
262 -4.7399 2.00000
263 -4.6954 2.00000
264 -4.6442 2.00000
265 -4.6290 2.00000
266 -4.5629 2.00000
267 -4.4919 2.00000
268 -4.4011 2.00000
269 -4.3421 2.00000
270 -4.3182 2.00000
271 -4.2943 2.00000
272 -4.1486 2.00000
273 -4.1453 2.00000
274 -4.1119 2.00000
275 -4.0811 2.00000
276 -3.9949 2.00000
277 -3.9918 2.00000
278 -3.8705 2.00000
279 -3.8158 2.00000
280 -3.7151 2.00000
281 -3.6067 2.00000
282 -3.5653 2.00000
283 -3.4520 2.00000
284 -3.4441 2.00000
285 -3.4275 2.00000
286 -3.4071 2.00000
287 -3.2710 2.00000
288 -3.1365 2.00000
289 -3.0666 2.00000
290 -2.9896 2.00000
291 -2.9328 2.00000
292 -2.9054 2.00000
293 -2.8739 2.00000
294 -2.8701 2.00000
295 -2.8506 2.00000
296 -2.8140 2.00000
297 -2.7864 2.00000
298 -2.7570 2.00000
299 -2.7450 2.00000
300 -2.6840 2.00000
301 -2.6374 2.00000
302 -2.6306 2.00000
303 -2.6029 2.00000
304 -2.5643 2.00000
305 -2.5185 2.00000
306 -2.4949 2.00000
307 -2.4767 2.00000
308 -2.3945 2.00000
309 -2.3808 2.00000
310 -2.3743 2.00000
311 -2.3592 2.00000
312 -2.3250 2.00000
313 -2.3009 2.00000
314 -2.2955 2.00000
315 -2.2396 2.00000
316 -2.2246 2.00000
317 -2.1932 2.00000
318 -2.0754 2.00000
319 -1.9897 2.00000
320 -1.9415 2.00000
321 -1.9001 2.00000
322 -1.8631 2.00000
323 -1.8514 2.00000
324 -1.8200 2.00000
325 -1.8084 2.00000
326 -1.7961 2.00000
327 -1.7778 2.00000
328 -1.7471 2.00000
329 -1.6906 2.00000
330 -1.6497 2.00000
331 -1.6438 2.00000
332 -1.5658 2.00000
333 -1.5540 2.00000
334 -1.5077 2.00000
335 -1.4992 2.00000
336 -1.4744 2.00000
337 -1.4574 2.00000
338 -1.4151 2.00000
339 -1.3946 2.00000
340 -1.3217 2.00000
341 -1.2130 2.00000
342 -0.9039 2.00235
343 -0.7308 2.04321
344 -0.6565 2.07055
345 -0.5628 1.97573
346 -0.5413 1.90815
347 0.4889 -0.00000
348 0.5856 -0.00000
349 0.7857 -0.00000
350 0.8425 -0.00000
351 1.0188 -0.00000
352 1.1494 -0.00000
353 1.6027 -0.00000
354 1.6183 -0.00000
355 1.7693 -0.00000
356 1.7936 -0.00000
357 1.8459 -0.00000
358 1.9078 -0.00000
359 1.9246 -0.00000
360 2.1128 -0.00000
361 2.1724 -0.00000
362 2.6792 -0.00000
363 2.9162 -0.00000
364 3.0136 -0.00000
365 3.0248 -0.00000
366 3.0769 -0.00000
367 3.1653 -0.00000
368 3.1918 -0.00000
369 3.2239 -0.00000
370 3.3025 -0.00000
371 3.3162 -0.00000
372 3.3557 -0.00000
373 3.3807 -0.00000
374 3.4747 -0.00000
375 3.5432 -0.00000
376 3.5470 -0.00000
377 3.5858 -0.00000
378 3.6110 -0.00000
379 3.6858 -0.00000
380 3.7741 -0.00000
381 3.8129 -0.00000
382 3.9876 -0.00000
383 4.0692 -0.00000
384 4.1690 -0.00000
385 4.3955 -0.00000
386 4.5598 -0.00000
387 4.5927 -0.00000
388 4.6260 -0.00000
389 4.6470 -0.00000
390 4.6642 -0.00000
391 4.7207 -0.00000
392 4.7545 -0.00000
393 4.7959 -0.00000
394 4.8171 -0.00000
395 4.8659 -0.00000
396 4.9348 0.00000
397 4.9527 0.00000
398 4.9789 0.00000
399 5.0019 0.00000
400 5.0256 0.00000
401 5.0392 0.00000
402 5.0871 0.00000
403 5.1001 0.00000
404 5.1316 0.00000
405 5.2158 0.00000
406 5.2396 0.00000
407 5.3649 0.00000
408 5.4144 0.00000
409 5.4606 0.00000
410 5.5272 0.00000
411 5.6010 0.00000
412 5.6612 0.00000
413 5.7010 0.00000
414 5.7951 0.00000
415 5.8716 0.00000
416 5.9387 0.00000
417 5.9815 0.00000
418 6.0781 0.00000
419 6.1461 0.00000
420 6.1670 0.00000
421 6.2097 0.00000
422 6.2707 0.00000
423 6.3206 0.00000
424 6.3550 0.00000
425 6.3619 0.00000
426 6.4253 0.00000
427 6.5076 0.00000
428 6.5567 0.00000
429 6.5901 0.00000
430 6.6662 0.00000
431 6.6958 0.00000
432 6.7135 0.00000
433 6.7274 0.00000
434 6.7720 0.00000
435 6.7876 0.00000
436 6.8468 0.00000
437 6.8793 0.00000
438 6.9083 0.00000
439 6.9309 0.00000
440 6.9902 0.00000
441 6.9992 0.00000
442 7.0297 0.00000
443 7.0734 0.00000
444 7.1251 0.00000
445 7.1370 0.00000
446 7.1704 0.00000
447 7.1895 0.00000
448 7.2220 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.117 -4.353 -0.452 -0.032 -0.317 -0.105 -0.003 -0.070
-4.353 2.230 0.285 0.053 0.242 0.067 0.003 0.046
-0.452 0.285 1.884 -0.201 0.248 0.203 -0.039 0.035
-0.032 0.053 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.317 0.242 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3752.63053 104.28365 -2963.37968 -202.09504 2267.32255 1115.75863
Hartree 6026.47738 9681.64466 6539.55295 -323.09319 1159.28143 205.80307
E(xc) -2772.15290 -2774.24341 -2772.00148 0.98153 5.80308 4.87751
Local -10901.51140-18510.01571-12265.81670 551.97535 -3355.13352 -1242.40801
n-local -1259.82117 -1258.42755 -1257.54616 -8.14968 0.01353 -5.15321
augment 137.04926 139.39135 140.83129 -0.37499 2.26972 0.26237
Kinetic 11605.53002 11704.12531 11662.82908 -16.96310 -81.29986 -75.06765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2449581 -17.4273189 -19.7163143 2.2808821 -1.7430708 4.0727036
in kB -13.8556248 -11.3658211 -12.8586676 1.4875552 -1.1368031 2.6561527
external PRESSURE = -12.6933711 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.484E+02 -.134E+02 -.769E+02 0.520E+02 0.145E+02 0.791E+02 -.355E+01 -.113E+01 -.226E+01 0.511E-03 -.160E-03 0.328E-03
-.553E+02 0.703E+02 -.959E+02 0.558E+02 -.709E+02 0.965E+02 -.521E+00 0.652E+00 -.578E+00 0.115E-02 0.893E-04 0.414E-03
-.517E+02 -.257E+02 -.184E+02 0.523E+02 0.267E+02 0.182E+02 -.611E+00 -.106E+01 0.213E+00 0.170E-02 -.151E-02 0.199E-03
-.297E+02 -.350E+01 -.335E+01 0.333E+02 0.435E+01 0.598E+01 -.356E+01 -.852E+00 -.263E+01 0.197E-02 -.216E-02 0.229E-03
-.543E+02 -.761E+02 -.459E+01 0.544E+02 0.795E+02 0.293E+01 -.174E+00 -.337E+01 0.166E+01 0.183E-02 -.105E-02 -.191E-03
-.592E+02 -.838E+01 0.219E+01 0.587E+02 0.886E+01 -.332E+01 0.531E+00 -.490E+00 0.113E+01 0.676E-03 -.117E-02 0.604E-03
-.395E+02 0.109E+03 -.435E+02 0.390E+02 -.110E+03 0.433E+02 0.448E+00 0.108E+01 0.266E+00 0.127E-03 0.117E-03 0.435E-03
-.355E+02 0.149E+03 -.125E+03 0.352E+02 -.152E+03 0.126E+03 0.253E+00 0.292E+01 -.117E+01 0.803E-03 0.126E-02 0.719E-04
-.933E+01 0.696E+02 0.266E+02 0.680E+01 -.704E+02 -.301E+02 0.253E+01 0.788E+00 0.346E+01 -.926E-04 -.829E-03 0.140E-02
-.440E+02 0.225E+02 0.222E+02 0.411E+02 -.245E+02 -.251E+02 0.290E+01 0.193E+01 0.286E+01 0.318E-03 -.922E-03 0.565E-03
-.337E+02 0.230E+02 0.840E+01 0.350E+02 -.205E+02 -.286E+01 -.133E+01 -.250E+01 -.554E+01 0.308E-03 0.130E-04 0.242E-02
-.977E+02 -.438E+02 0.117E+03 0.992E+02 0.445E+02 -.118E+03 -.152E+01 -.685E+00 0.128E+01 0.272E-03 0.157E-03 0.156E-02
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.917E+02 -.931E+02 -.195E+01 -.145E+01 0.607E+00 0.415E-03 -.213E-03 0.796E-03
0.362E+02 -.360E+01 0.101E+03 -.363E+02 0.378E+00 -.108E+03 0.118E+00 0.322E+01 0.674E+01 0.793E-03 -.739E-03 0.169E-03
0.147E+03 0.609E+02 -.534E+01 -.149E+03 -.615E+02 0.639E+01 0.135E+01 0.614E+00 -.105E+01 0.861E-03 -.857E-03 0.786E-04
0.129E+03 0.997E+02 0.414E+01 -.130E+03 -.101E+03 -.413E+01 0.146E+01 0.897E+00 -.108E-01 0.100E-02 -.449E-03 0.126E-02
-.133E+02 -.722E+02 0.710E+02 0.169E+02 0.787E+02 -.693E+02 -.363E+01 -.653E+01 -.168E+01 0.720E-03 0.169E-03 0.474E-03
-.104E+03 0.104E+02 0.629E+02 0.106E+03 -.120E+02 -.632E+02 -.195E+01 0.160E+01 0.273E+00 0.133E-04 -.942E-03 0.162E-03
-.140E+03 -.165E+02 0.237E+02 0.142E+03 0.161E+02 -.240E+02 -.224E+01 0.410E+00 0.335E+00 -.135E-02 -.140E-02 -.565E-03
-.255E+02 -.248E+01 0.362E+02 0.230E+02 -.288E+01 -.394E+02 0.254E+01 0.534E+01 0.313E+01 -.212E-02 -.176E-02 -.104E-02
0.633E+02 -.843E+02 0.126E+02 -.648E+02 0.851E+02 -.119E+02 0.144E+01 -.839E+00 -.724E+00 -.125E-02 -.211E-03 -.335E-05
0.926E+02 -.606E+02 0.642E+02 -.946E+02 0.606E+02 -.642E+02 0.198E+01 -.584E-01 0.570E-01 0.435E-03 0.349E-03 0.776E-03
-.345E+02 -.162E+02 -.260E+02 0.354E+02 0.198E+02 0.283E+02 -.930E+00 -.353E+01 -.233E+01 0.569E-03 -.239E-02 0.151E-02
-.433E+02 0.293E+02 -.465E+02 0.443E+02 -.292E+02 0.475E+02 -.959E+00 -.345E-01 -.908E+00 -.870E-03 0.527E-03 0.124E-03
0.352E+02 -.468E+02 -.111E+02 -.356E+02 0.479E+02 0.114E+02 0.470E+00 -.109E+01 -.338E+00 -.134E-02 -.671E-04 -.104E-02
-.286E+02 -.313E+02 -.228E+02 0.301E+02 0.343E+02 0.257E+02 -.155E+01 -.297E+01 -.295E+01 -.153E-02 0.110E-02 -.421E-03
0.107E+03 -.649E+02 -.284E+01 -.109E+03 0.667E+02 0.157E+01 0.231E+01 -.178E+01 0.127E+01 -.125E-02 -.110E-02 -.186E-02
0.987E+02 -.196E+02 -.288E+02 -.996E+02 0.196E+02 0.280E+02 0.902E+00 0.232E-02 0.758E+00 -.119E-02 -.206E-02 -.209E-02
0.288E+02 0.530E+02 -.657E+02 -.284E+02 -.542E+02 0.656E+02 -.384E+00 0.125E+01 0.127E+00 -.805E-03 -.292E-02 -.136E-02
-.477E+02 0.838E+02 -.774E+02 0.502E+02 -.859E+02 0.790E+02 -.247E+01 0.213E+01 -.167E+01 -.104E-02 -.952E-05 -.511E-03
0.827E+02 0.263E+02 -.408E+02 -.848E+02 -.292E+02 0.383E+02 0.205E+01 0.298E+01 0.248E+01 0.249E-02 -.402E-02 0.166E-02
0.648E+02 0.175E+02 -.497E+02 -.660E+02 -.212E+02 0.480E+02 0.127E+01 0.373E+01 0.173E+01 -.427E-02 0.169E-02 -.314E-02
0.790E+02 -.553E+02 -.584E+02 -.748E+02 0.607E+02 0.593E+02 -.419E+01 -.546E+01 -.868E+00 -.326E-03 -.226E-04 -.143E-03
0.264E+02 0.602E+02 -.141E+03 -.259E+02 -.615E+02 0.144E+03 -.411E+00 0.134E+01 -.252E+01 0.554E-03 -.255E-02 0.242E-02
-.401E+02 0.549E+02 -.125E+03 0.412E+02 -.554E+02 0.127E+03 -.106E+01 0.472E+00 -.147E+01 -.375E-04 -.335E-02 0.164E-02
0.709E+02 0.119E+02 -.268E+01 -.763E+02 -.166E+02 0.246E+01 0.541E+01 0.467E+01 0.227E+00 -.794E-03 -.171E-02 -.155E-02
0.117E+03 -.866E+02 0.777E+02 -.117E+03 0.892E+02 -.799E+02 0.626E+00 -.260E+01 0.215E+01 -.239E-02 -.723E-03 -.275E-02
0.135E+03 -.806E+02 0.656E+02 -.136E+03 0.815E+02 -.677E+02 0.106E+01 -.965E+00 0.204E+01 -.201E-02 0.474E-03 -.225E-02
-.426E+02 -.818E+01 -.544E+02 0.443E+02 0.104E+02 0.608E+02 -.170E+01 -.221E+01 -.638E+01 0.144E-02 -.715E-03 -.119E-03
-.163E+03 0.330E+01 0.295E+01 0.165E+03 -.394E+01 -.410E+01 -.203E+01 0.631E+00 0.114E+01 0.681E-02 -.337E-03 -.987E-04
-.189E+03 -.177E+02 -.243E+02 0.191E+03 0.173E+02 0.244E+02 -.217E+01 0.383E+00 -.116E+00 0.541E-02 -.821E-03 0.318E-04
-.770E+02 -.295E+02 0.197E+02 0.763E+02 0.285E+02 -.262E+02 0.696E+00 0.978E+00 0.649E+01 0.595E-03 -.106E-02 0.129E-03
0.807E+02 -.503E+02 -.402E+02 -.821E+02 0.508E+02 0.408E+02 0.140E+01 -.497E+00 -.661E+00 -.351E-02 -.103E-02 0.242E-02
0.129E+03 -.992E+01 -.153E+02 -.131E+03 0.102E+02 0.150E+02 0.212E+01 -.255E+00 0.299E+00 -.353E-02 -.150E-03 0.370E-02
-.292E+02 -.772E+01 -.353E+02 0.289E+02 0.971E+01 0.392E+02 0.266E+00 -.198E+01 -.388E+01 -.280E-02 -.383E-02 0.357E-02
0.485E+02 0.301E+02 0.844E+01 -.494E+02 -.304E+02 -.745E+01 0.841E+00 0.293E+00 -.982E+00 0.215E-03 -.639E-03 0.268E-02
-.522E+02 -.605E+02 0.580E+02 0.528E+02 0.615E+02 -.576E+02 -.615E+00 -.970E+00 -.478E+00 0.238E-02 0.814E-03 0.357E-02
-.407E+02 -.479E+02 0.123E+02 0.400E+02 0.486E+02 -.826E+01 0.752E+00 -.697E+00 -.410E+01 0.468E-02 0.331E-02 0.359E-02
-.103E+03 -.784E+02 0.988E+02 0.105E+03 0.803E+02 -.989E+02 -.243E+01 -.184E+01 0.126E+00 0.261E-02 -.285E-03 0.254E-03
-.197E+02 -.173E+02 0.917E+02 0.205E+02 0.173E+02 -.924E+02 -.773E+00 0.656E-01 0.622E+00 0.272E-02 -.119E-02 -.130E-02
0.114E+03 0.453E+02 0.794E+02 -.114E+03 -.460E+02 -.797E+02 0.900E+00 0.691E+00 0.310E+00 0.157E-02 -.817E-03 -.125E-02
0.139E+03 0.834E+02 0.268E+02 -.141E+03 -.857E+02 -.265E+02 0.259E+01 0.225E+01 -.267E+00 0.104E-02 -.411E-03 0.241E-04
0.744E+02 0.297E+02 0.628E+02 -.732E+02 -.308E+02 -.664E+02 -.121E+01 0.117E+01 0.360E+01 0.455E-02 0.174E-02 -.235E-02
-.181E+02 -.441E+02 0.121E+02 0.171E+02 0.475E+02 -.166E+02 0.999E+00 -.340E+01 0.452E+01 0.413E-02 -.168E-02 -.471E-04
0.379E+02 -.162E+02 -.690E+02 -.396E+02 0.180E+02 0.747E+02 0.169E+01 -.174E+01 -.570E+01 0.136E-02 0.549E-03 -.395E-02
0.161E+03 0.211E+02 0.519E+01 -.164E+03 -.218E+02 -.672E+01 0.242E+01 0.738E+00 0.152E+01 -.333E-02 0.108E-02 -.204E-02
0.157E+03 0.155E+02 -.278E+02 -.159E+03 -.161E+02 0.275E+02 0.152E+01 0.616E+00 0.265E+00 -.405E-02 0.832E-03 -.964E-03
-.155E+02 -.384E+02 -.260E+02 0.173E+02 0.366E+02 0.188E+02 -.176E+01 0.179E+01 0.727E+01 -.543E-03 0.143E-02 -.680E-03
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.171E+01 -.709E+00 -.882E+00 0.340E-02 0.207E-02 -.332E-03
-.144E+03 -.396E+02 -.995E+02 0.147E+03 0.393E+02 0.999E+02 -.226E+01 0.276E+00 -.358E+00 0.327E-02 0.184E-02 -.132E-02
0.291E+01 -.253E+02 -.154E+02 -.893E+01 0.287E+02 0.178E+02 0.602E+01 -.343E+01 -.241E+01 -.419E-02 0.213E-02 0.194E-02
0.370E+02 -.372E+02 0.105E+03 -.375E+02 0.377E+02 -.107E+03 0.460E+00 -.550E+00 0.262E+01 -.271E-02 0.110E-02 0.616E-03
0.969E+02 -.618E+02 0.128E+03 -.978E+02 0.628E+02 -.129E+03 0.884E+00 -.930E+00 0.109E+01 -.139E-02 -.459E-03 0.598E-03
0.314E+02 0.405E+02 0.473E+02 -.278E+02 -.444E+02 -.504E+02 -.364E+01 0.386E+01 0.303E+01 -.117E-02 -.108E-02 0.447E-03
-.168E+02 0.501E+02 -.115E+03 0.167E+02 -.499E+02 0.116E+03 0.373E-01 -.208E+00 -.929E+00 -.172E-02 0.901E-04 0.734E-03
-.755E+02 0.539E+02 -.952E+02 0.764E+02 -.547E+02 0.964E+02 -.972E+00 0.785E+00 -.113E+01 -.226E-02 0.782E-03 0.177E-02
0.553E+02 -.163E+01 0.405E+02 -.569E+02 0.436E+01 -.377E+02 0.166E+01 -.270E+01 -.280E+01 -.349E-02 -.127E-02 0.624E-03
0.829E+02 0.513E+02 0.435E+02 -.840E+02 -.519E+02 -.431E+02 0.110E+01 0.563E+00 -.394E+00 -.949E-03 -.171E-02 -.136E-02
-.304E+02 -.231E+02 0.201E+02 0.305E+02 0.240E+02 -.195E+02 -.149E+00 -.953E+00 -.661E+00 -.111E-02 -.192E-03 -.613E-04
0.393E+02 -.101E+02 0.201E+02 -.418E+02 0.119E+02 -.170E+02 0.243E+01 -.175E+01 -.307E+01 -.816E-03 0.802E-03 0.680E-03
-.117E+03 -.447E+02 -.461E+01 0.120E+03 0.468E+02 0.455E+01 -.265E+01 -.210E+01 0.782E-01 -.395E-03 0.764E-03 -.234E-03
-.801E+02 0.189E+02 -.191E+02 0.812E+02 -.186E+02 0.187E+02 -.108E+01 -.257E+00 0.354E+00 0.559E-03 0.738E-03 -.120E-02
0.579E+02 0.927E+02 0.683E-01 -.585E+02 -.935E+02 -.798E+00 0.557E+00 0.763E+00 0.732E+00 0.115E-03 -.204E-03 -.152E-02
0.139E+03 0.972E+02 0.387E+02 -.141E+03 -.989E+02 -.389E+02 0.239E+01 0.176E+01 0.192E+00 0.300E-05 -.576E-03 -.147E-02
-.723E+01 0.757E+02 0.308E+01 0.969E+01 -.779E+02 -.577E+01 -.246E+01 0.226E+01 0.269E+01 -.195E-02 -.483E-03 -.123E-02
-.529E+02 0.448E+02 -.431E+02 0.540E+02 -.477E+02 0.402E+02 -.120E+01 0.289E+01 0.294E+01 0.346E-02 0.309E-02 -.910E-03
-.185E+02 0.119E+01 -.744E+02 0.155E+02 0.413E+01 0.765E+02 0.300E+01 -.531E+01 -.209E+01 -.582E-03 0.213E-02 -.774E-03
0.770E+02 0.656E+02 0.532E+02 -.788E+02 -.672E+02 -.547E+02 0.177E+01 0.164E+01 0.147E+01 0.118E-02 0.684E-03 -.158E-02
0.715E+02 0.625E+02 0.149E+02 -.735E+02 -.633E+02 -.152E+02 0.206E+01 0.829E+00 0.331E+00 0.280E-02 -.300E-03 -.205E-02
-.752E+02 0.325E+02 -.642E+02 0.785E+02 -.391E+02 0.628E+02 -.330E+01 0.656E+01 0.133E+01 0.171E-02 0.194E-02 -.150E-02
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.675E+02 0.145E+03 -.170E+01 -.119E+01 -.888E+00 0.202E-02 0.119E-02 -.109E-02
-.154E+03 -.245E+02 -.147E+03 0.156E+03 0.246E+02 0.148E+03 -.254E+01 -.121E+00 -.147E+01 0.774E-03 0.807E-03 -.124E-02
-.480E+02 -.549E+02 0.338E+02 0.450E+02 0.548E+02 -.378E+02 0.298E+01 0.127E+00 0.389E+01 0.229E-02 -.508E-03 -.197E-02
0.103E+01 -.709E+02 -.456E+02 -.360E+00 0.721E+02 0.476E+02 -.667E+00 -.121E+01 -.200E+01 0.311E-02 0.491E-03 -.678E-03
0.118E+03 0.205E+01 0.137E+02 -.120E+03 -.316E+01 -.129E+02 0.201E+01 0.111E+01 -.752E+00 0.101E-02 0.155E-02 -.162E-02
-.218E+02 0.787E+01 0.831E+02 0.255E+02 -.114E+02 -.795E+02 -.368E+01 0.347E+01 -.362E+01 0.260E-02 0.688E-03 -.811E-03
-.846E+02 -.708E+02 0.156E+03 0.862E+02 0.714E+02 -.158E+03 -.161E+01 -.612E+00 0.142E+01 0.224E-02 -.643E-04 -.589E-03
-.136E+03 -.558E+02 0.690E+02 0.139E+03 0.556E+02 -.691E+02 -.313E+01 0.178E+00 0.111E+00 0.895E-03 -.329E-03 -.158E-02
0.407E+02 -.238E+02 0.553E+02 -.413E+02 0.282E+02 -.578E+02 0.581E+00 -.440E+01 0.248E+01 -.603E-03 0.173E-03 0.735E-03
0.102E+02 -.263E+02 -.195E+02 -.109E+02 0.278E+02 0.195E+02 0.700E+00 -.151E+01 0.461E-01 -.114E-03 0.279E-03 -.657E-03
-.759E+02 0.735E+01 0.111E+03 0.759E+02 -.647E+01 -.112E+03 -.739E-01 -.875E+00 0.138E+01 0.174E-03 0.478E-03 -.348E-03
-.158E+02 -.261E+02 0.963E+02 0.135E+02 0.301E+02 -.979E+02 0.232E+01 -.400E+01 0.158E+01 0.160E-02 0.112E-03 -.697E-04
-.132E+03 0.538E+02 0.166E+03 0.133E+03 -.544E+02 -.169E+03 -.899E+00 0.599E+00 0.295E+01 0.437E-04 0.343E-04 0.658E-05
-.104E+03 0.535E+02 0.796E+02 0.105E+03 -.542E+02 -.803E+02 -.524E+00 0.724E+00 0.720E+00 -.885E-03 0.111E-05 -.116E-03
-.438E+02 -.324E+01 -.803E+02 0.440E+02 0.292E+01 0.811E+02 -.204E+00 0.319E+00 -.829E+00 -.880E-03 -.300E-03 -.504E-03
0.246E+02 -.378E+02 -.135E+03 -.262E+02 0.386E+02 0.138E+03 0.160E+01 -.883E+00 -.266E+01 -.106E-02 0.383E-03 -.540E-03
-.174E+02 0.207E+02 -.452E+02 0.197E+02 -.243E+02 0.463E+02 -.225E+01 0.361E+01 -.111E+01 -.185E-02 -.269E-03 0.315E-03
-.277E+02 0.704E+02 0.357E+02 0.302E+02 -.735E+02 -.334E+02 -.252E+01 0.303E+01 -.235E+01 -.862E-03 -.112E-02 0.737E-03
0.402E+02 -.329E+02 0.618E+02 -.434E+02 0.378E+02 -.641E+02 0.317E+01 -.488E+01 0.234E+01 -.254E-02 0.327E-03 0.622E-03
0.658E+02 0.829E+02 0.156E+03 -.664E+02 -.846E+02 -.157E+03 0.605E+00 0.163E+01 0.111E+01 -.193E-02 0.102E-02 0.229E-02
0.832E+02 0.478E+02 0.161E+03 -.842E+02 -.487E+02 -.162E+03 0.989E+00 0.840E+00 0.172E+01 -.191E-02 0.235E-02 0.267E-02
0.185E+02 0.141E+02 0.305E+02 -.142E+02 -.195E+02 -.291E+02 -.432E+01 0.549E+01 -.133E+01 -.312E-02 0.178E-02 0.423E-03
-.894E+01 -.110E+03 -.658E+02 0.925E+01 0.112E+03 0.670E+02 -.300E+00 -.190E+01 -.125E+01 -.375E-02 0.378E-03 -.114E-02
-.450E+02 -.956E+02 -.714E+02 0.460E+02 0.963E+02 0.727E+02 -.906E+00 -.691E+00 -.134E+01 -.302E-02 -.735E-03 -.681E-03
0.631E+02 -.373E+01 0.319E+02 -.672E+02 0.566E+01 -.383E+02 0.405E+01 -.193E+01 0.647E+01 0.104E-02 -.301E-03 0.213E-02
0.112E+03 -.475E+02 -.872E+02 -.114E+03 0.485E+02 0.891E+02 0.187E+01 -.987E+00 -.189E+01 0.284E-02 -.103E-02 0.159E-02
0.109E+03 -.732E+02 -.422E+02 -.110E+03 0.739E+02 0.419E+02 0.973E+00 -.690E+00 0.324E+00 0.227E-02 -.608E-03 -.674E-03
0.454E+02 -.437E+02 0.306E+02 -.467E+02 0.445E+02 -.324E+02 0.127E+01 -.837E+00 0.175E+01 0.854E-03 -.424E-03 -.858E-03
-.278E+02 0.443E+02 0.588E+02 0.275E+02 -.441E+02 -.598E+02 0.307E+00 -.218E+00 0.110E+01 -.129E-02 0.522E-03 0.679E-03
-.617E+02 0.709E+02 0.538E+02 0.627E+02 -.713E+02 -.550E+02 -.106E+01 0.448E+00 0.123E+01 -.221E-02 0.120E-02 0.287E-02
0.109E+03 0.516E+01 0.641E+02 -.114E+03 -.499E+01 -.656E+02 0.486E+01 -.166E+00 0.153E+01 0.684E-03 -.157E-02 -.373E-03
-.130E+03 0.351E+02 -.893E+01 0.139E+03 -.363E+02 0.786E+01 -.831E+01 0.117E+01 0.108E+01 -.668E-03 -.671E-03 0.118E-02
-.405E+02 0.386E+02 0.494E+02 0.423E+02 -.402E+02 -.524E+02 -.177E+01 0.159E+01 0.301E+01 -.277E-02 0.528E-04 -.438E-03
0.826E+02 -.724E+02 -.120E+03 -.837E+02 0.749E+02 0.124E+03 0.110E+01 -.250E+01 -.471E+01 -.955E-03 -.103E-02 -.415E-03
-.974E+02 -.137E+02 0.722E+02 0.101E+03 0.126E+02 -.745E+02 -.357E+01 0.107E+01 0.229E+01 0.691E-03 -.478E-03 0.479E-02
0.699E+02 0.171E+01 -.739E+02 -.683E+02 -.312E+01 0.759E+02 -.165E+01 0.143E+01 -.194E+01 0.269E-02 -.334E-03 -.334E-02
0.313E+02 0.628E+02 0.116E+03 -.331E+02 -.646E+02 -.120E+03 0.173E+01 0.175E+01 0.350E+01 -.464E-02 -.552E-03 0.170E-02
-.804E+00 0.213E+02 -.135E+03 0.124E+01 -.218E+02 0.141E+03 -.436E+00 0.486E+00 -.539E+01 0.113E-03 0.188E-02 -.158E-02
0.918E+01 0.879E+02 0.821E+02 -.120E+02 -.946E+02 -.843E+02 0.286E+01 0.669E+01 0.225E+01 0.143E-02 -.137E-03 -.429E-03
0.654E+02 -.289E+02 0.680E+02 -.664E+02 0.295E+02 -.698E+02 0.104E+01 -.652E+00 0.177E+01 -.180E-02 -.152E-02 0.344E-03
0.134E+03 0.961E+01 0.195E+02 -.159E+03 -.249E+02 0.107E+02 0.245E+02 0.153E+02 -.302E+02 0.699E-03 -.945E-03 0.173E-03
0.661E+02 0.173E+03 -.168E+03 -.860E+02 -.223E+03 0.181E+03 0.198E+02 0.497E+02 -.124E+02 -.191E-02 0.316E-02 -.250E-02
0.710E+02 -.186E+03 0.238E+03 -.815E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.350E+02 0.453E-03 -.157E-02 -.334E-02
-.282E+02 0.286E+03 -.141E+03 0.373E+02 -.329E+03 0.176E+03 -.915E+01 0.434E+02 -.344E+02 0.152E-02 0.755E-03 0.330E-02
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.286E+02 -.141E+02 -.534E+02 0.731E+01 0.320E-02 -.124E-02 0.292E-02
-.644E+02 -.234E+02 0.106E+03 0.845E+02 0.356E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 0.201E-02 -.147E-02 -.618E-02
-.106E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.166E-02 -.176E-02 0.843E-03
0.160E+03 -.638E+02 0.176E+03 -.198E+03 0.805E+02 -.212E+03 0.381E+02 -.166E+02 0.362E+02 0.368E-03 -.269E-02 -.195E-02
-.117E+03 0.831E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.176E+02 -.324E+02 0.178E-02 -.105E-02 0.157E-02
0.181E+03 -.204E+03 -.987E+02 -.214E+03 0.248E+03 0.896E+02 0.329E+02 -.441E+02 0.914E+01 -.637E-02 0.390E-03 -.497E-02
-.156E+03 -.255E+02 -.143E+03 0.187E+03 0.178E+02 0.171E+03 -.311E+02 0.771E+01 -.280E+02 -.194E-02 0.262E-02 0.358E-02
-.222E+02 0.217E+03 0.110E+02 -.446E+01 -.263E+03 -.210E+02 0.267E+02 0.461E+02 0.101E+02 -.143E-02 -.275E-02 0.258E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.660E-02 0.436E-02 0.256E-02
0.347E+03 0.131E+03 0.843E+01 -.397E+03 -.152E+03 0.134E+01 0.501E+02 0.200E+02 -.978E+01 0.132E-02 0.179E-02 -.340E-02
-.254E+03 -.988E+02 -.263E+03 0.286E+03 0.103E+03 0.304E+03 -.315E+02 -.373E+01 -.409E+02 0.391E-02 -.417E-03 -.245E-02
-.213E+03 -.566E+02 -.192E+03 0.234E+03 0.829E+02 0.217E+03 -.209E+02 -.263E+02 -.247E+02 0.682E-02 -.830E-03 -.388E-02
0.242E+03 0.232E+03 0.157E+03 -.276E+03 -.276E+03 -.170E+03 0.337E+02 0.443E+02 0.131E+02 -.352E-02 0.227E-02 0.318E-02
-.112E+03 -.679E+02 0.194E+03 0.156E+03 0.932E+02 -.214E+03 -.440E+02 -.254E+02 0.199E+02 -.920E-03 -.181E-02 -.126E-02
0.219E+03 0.159E+03 0.162E+02 -.270E+03 -.178E+03 -.700E+01 0.506E+02 0.186E+02 -.921E+01 0.157E-02 0.381E-02 -.391E-03
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.381E+02 -.158E+02 0.319E-02 0.121E-02 -.354E-02
0.113E+03 -.962E+02 -.958E+02 -.121E+03 0.124E+03 0.129E+03 0.843E+01 -.275E+02 -.331E+02 -.112E-02 -.684E-03 -.446E-03
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.180E+03 0.258E+02 0.106E+02 -.453E+02 -.321E-02 0.183E-02 -.448E-03
-.228E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 0.334E-02 0.562E-03 0.234E-02
0.893E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.332E-02 0.498E-04 -.910E-03
-.119E+02 0.820E+02 0.273E+03 0.190E+02 -.816E+02 -.329E+03 -.706E+01 -.459E+00 0.559E+02 -.117E-02 -.329E-02 0.380E-02
-.106E+02 -.424E+02 0.233E+01 0.108E+02 0.479E+02 -.460E+01 -.224E+00 -.555E+01 0.227E+01 0.644E-03 -.234E-03 -.377E-03
-.429E+01 0.565E+02 -.477E+02 0.377E+01 -.618E+02 0.501E+02 0.521E+00 0.535E+01 -.244E+01 0.320E-03 0.615E-03 -.101E-03
-.423E+02 -.145E+02 0.543E+02 0.457E+02 0.160E+02 -.588E+02 -.341E+01 -.149E+01 0.455E+01 -.119E-03 0.125E-03 0.559E-03
-.245E+02 -.429E+02 0.189E+02 0.284E+02 0.473E+02 -.185E+02 -.383E+01 -.441E+01 -.461E+00 -.183E-04 0.421E-04 0.235E-03
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.363E+01 0.114E+01 -.436E+01 0.312E-03 -.140E-03 -.659E-04
0.566E+02 0.470E+02 -.285E+01 -.606E+02 -.513E+02 0.229E+01 0.394E+01 0.427E+01 0.569E+00 0.422E-03 -.146E-03 0.190E-03
-.351E+02 0.261E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.432E+01 0.180E+01 -.360E-03 0.439E-04 0.205E-03
-.641E+02 -.497E+01 -.105E+01 0.700E+02 0.517E+01 0.158E+01 -.585E+01 -.200E+00 -.522E+00 -.499E-03 -.231E-03 -.172E-03
0.293E+02 -.354E+02 -.112E+02 -.326E+02 0.396E+02 0.135E+02 0.336E+01 -.422E+01 -.225E+01 -.845E-04 -.329E-03 -.171E-03
0.444E+02 0.751E+00 0.175E+02 -.502E+02 -.156E+01 -.175E+02 0.579E+01 0.813E+00 0.203E-01 0.156E-03 -.701E-04 0.256E-03
0.402E+02 -.229E+02 0.238E+01 -.443E+02 0.263E+02 -.492E+01 0.417E+01 -.335E+01 0.254E+01 -.183E-03 -.193E-03 -.357E-03
-.240E+02 0.314E+02 -.248E+02 0.283E+02 -.346E+02 0.273E+02 -.428E+01 0.329E+01 -.250E+01 -.537E-03 0.276E-03 -.328E-03
-.271E+01 0.383E+02 -.613E+02 0.285E+01 -.428E+02 0.653E+02 -.140E+00 0.449E+01 -.398E+01 0.157E-03 -.392E-03 0.429E-03
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.599E+02 -.409E+01 0.246E+00 -.414E+01 0.449E-03 -.880E-03 0.641E-03
0.326E+02 -.253E+02 0.333E+02 -.329E+02 0.299E+02 -.370E+02 0.276E+00 -.469E+01 0.371E+01 -.602E-03 -.492E-03 -.437E-03
0.409E+02 -.273E+02 0.348E+02 -.453E+02 0.279E+02 -.388E+02 0.439E+01 -.595E+00 0.391E+01 -.813E-03 0.253E-04 -.599E-03
-.564E+02 0.218E+01 0.157E+02 0.607E+02 -.355E+01 -.194E+02 -.434E+01 0.137E+01 0.369E+01 0.134E-02 -.374E-04 -.240E-03
-.714E+02 -.897E+01 -.119E+02 0.770E+02 0.917E+01 0.136E+02 -.561E+01 -.197E+00 -.167E+01 0.120E-02 -.198E-03 0.107E-03
0.457E+02 -.284E+02 -.236E+02 -.500E+02 0.300E+02 0.272E+02 0.432E+01 -.155E+01 -.358E+01 -.830E-03 -.322E-03 0.514E-03
0.753E+02 -.216E+01 0.934E+01 -.809E+02 0.178E+01 -.110E+02 0.560E+01 0.381E+00 0.167E+01 -.116E-02 -.754E-04 0.498E-03
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.253E+00 0.573E-03 0.201E-04 0.112E-03
0.486E+02 0.327E+02 -.597E+01 -.533E+02 -.364E+02 0.619E+01 0.469E+01 0.361E+01 -.218E+00 -.157E-05 -.209E-03 -.236E-03
0.659E+02 0.176E+02 0.128E+02 -.700E+02 -.198E+02 -.166E+02 0.417E+01 0.216E+01 0.375E+01 -.101E-02 0.506E-03 -.147E-03
0.657E+02 0.125E+02 -.859E+01 -.712E+02 -.128E+02 0.101E+02 0.556E+01 0.240E+00 -.156E+01 -.117E-02 0.190E-03 0.153E-03
-.623E+02 -.322E+02 -.495E+02 0.664E+02 0.339E+02 0.533E+02 -.404E+01 -.167E+01 -.383E+01 0.938E-03 0.500E-03 0.232E-04
-.711E+02 -.845E+01 -.315E+02 0.769E+02 0.821E+01 0.302E+02 -.576E+01 0.235E+00 0.135E+01 0.109E-02 0.208E-03 -.626E-03
0.115E+02 -.704E+01 0.423E+02 -.108E+02 0.735E+01 -.482E+02 -.760E+00 -.307E+00 0.588E+01 -.500E-03 0.358E-03 0.109E-03
0.484E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.282E+01 0.333E+01 -.344E-03 -.110E-03 0.255E-03
-.176E+01 0.146E+02 -.595E+02 0.130E+01 -.143E+02 0.652E+02 0.462E+00 -.226E+00 -.569E+01 -.394E-03 0.247E-04 -.850E-04
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.266E+01 -.319E+01 -.248E-03 0.548E-04 0.460E-03
-.407E+02 -.253E+02 -.972E+01 0.454E+02 0.289E+02 0.982E+01 -.473E+01 -.359E+01 -.104E+00 -.304E-03 0.137E-03 -.301E-04
0.557E+02 0.323E+02 0.182E+02 -.606E+02 -.357E+02 -.183E+02 0.486E+01 0.338E+01 0.105E+00 0.198E-03 -.311E-04 -.329E-03
0.415E+02 0.312E+02 0.386E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.445E+01 0.243E+01 0.581E-03 0.524E-03 -.169E-03
0.478E+02 0.295E+02 0.113E+02 -.537E+02 -.296E+02 -.121E+02 0.589E+01 0.320E-01 0.825E+00 0.689E-03 0.151E-03 -.525E-03
-.456E+02 -.332E+02 -.476E+02 0.484E+02 0.375E+02 0.504E+02 -.283E+01 -.426E+01 -.279E+01 0.250E-03 -.790E-04 -.447E-03
-.680E+02 -.696E+01 -.523E+02 0.738E+02 0.630E+01 0.539E+02 -.576E+01 0.665E+00 -.155E+01 0.151E-03 0.115E-03 -.347E-03
0.642E+01 -.260E+02 -.576E+02 -.813E+01 0.277E+02 0.628E+02 0.171E+01 -.166E+01 -.517E+01 0.381E-03 0.339E-03 -.287E-03
0.734E+02 0.116E+02 -.126E-01 -.792E+02 -.124E+02 0.115E+01 0.574E+01 0.805E+00 -.113E+01 -.295E-03 0.255E-03 -.225E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.295E+02 -.705E+02 -.153E+01 -.248E+01 0.515E+01 0.493E-03 -.232E-03 0.247E-03
-.419E+02 -.184E+02 0.142E+02 0.477E+02 0.195E+02 -.152E+02 -.576E+01 -.110E+01 0.982E+00 0.231E-04 -.189E-03 -.157E-03
-.409E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.686E+02 -.234E+01 0.135E+01 0.524E+01 0.139E-03 -.129E-04 0.160E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 -.319E-03 0.262E-05 -.212E-03
0.229E+02 0.498E+02 0.548E+02 -.230E+02 -.548E+02 -.579E+02 0.557E-01 0.503E+01 0.301E+01 -.391E-03 0.422E-04 0.462E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.661E+02 0.353E+01 0.633E+00 0.463E+01 -.352E-03 0.428E-03 0.464E-03
-.199E+00 -.461E+02 -.372E+02 0.977E-01 0.512E+02 0.401E+02 0.103E+00 -.506E+01 -.295E+01 -.727E-03 -.222E-03 -.253E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.501E+00 -.476E+01 -.380E-03 -.178E-03 0.158E-03
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.500E+02 0.210E+01 -.136E+01 -.534E+01 0.485E-03 0.384E-04 0.107E-03
0.442E+02 -.292E+02 -.178E+02 -.491E+02 0.323E+02 0.183E+02 0.484E+01 -.308E+01 -.427E+00 0.204E-03 0.192E-03 -.135E-03
-.145E+02 0.259E+02 0.249E+02 0.167E+02 -.274E+02 -.300E+02 -.222E+01 0.150E+01 0.507E+01 -.251E-03 -.562E-04 -.180E-03
-.402E+02 0.356E+02 0.209E+02 0.451E+02 -.386E+02 -.214E+02 -.496E+01 0.291E+01 0.475E+00 -.740E-03 0.187E-03 0.486E-03
0.565E+02 0.247E+01 0.317E+02 -.621E+02 -.431E+01 -.360E+02 0.560E+01 0.183E+01 0.430E+01 -.258E-03 -.260E-03 -.400E-03
0.969E+01 -.183E+02 0.179E+02 -.126E+02 0.201E+02 -.228E+02 0.290E+01 -.182E+01 0.484E+01 0.341E-03 -.242E-03 -.867E-04
-----------------------------------------------------------------------------------------------
0.841E+01 0.479E+01 0.608E+02 0.130E-12 0.000E+00 -.291E-12 -.843E+01 -.482E+01 -.607E+02 0.117E-01 -.148E-01 -.899E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66768 5.99216 11.87137 0.001431 0.001730 0.002818
0.29853 6.68914 12.46795 0.003286 0.003625 0.005118
0.38626 7.96405 11.88977 0.001622 -0.009668 0.008573
12.84241 8.08079 10.85982 0.002198 -0.000902 0.000109
1.31261 8.90515 12.32533 -0.004392 0.010406 -0.009317
2.12756 8.48862 13.37175 -0.000170 -0.006819 0.001885
2.05326 7.20498 0.46077 -0.006186 0.001558 -0.005920
1.14252 6.25450 0.01435 -0.001187 -0.012702 0.008737
2.90864 7.17198 1.67539 0.001956 0.006905 0.004987
3.02632 9.31680 0.74116 0.001228 -0.000295 0.005697
3.67611 9.06606 3.10749 -0.003122 0.007663 0.005357
4.61246 10.08840 3.25054 -0.001940 0.004438 -0.000927
4.69826 10.80017 4.44868 -0.001016 -0.000424 0.000469
3.84290 10.46888 5.49757 0.002486 0.001083 -0.001038
2.91199 9.43111 5.36345 0.001508 -0.002445 -0.009015
2.82947 8.73082 4.17356 0.001216 0.007324 0.000268
4.49036 12.26997 7.01610 -0.006137 0.018148 0.014140
5.87877 12.37246 7.04767 -0.000697 -0.005565 -0.000794
6.46030 0.03126 7.62162 0.008031 0.006792 0.005973
5.65203 1.03971 8.14954 -0.001103 -0.014447 -0.009450
4.25922 0.94469 8.07269 -0.004670 -0.000455 0.001755
3.68450 13.29359 7.50255 0.004745 0.001670 -0.000692
7.21546 2.06198 9.84160 -0.009512 -0.003941 -0.005460
7.33479 3.43177 10.41333 0.004595 0.001933 0.011279
6.37256 4.24566 9.80751 -0.002582 0.007360 -0.000404
5.68223 3.44989 8.76958 0.001723 -0.005781 0.000037
6.16854 5.57568 10.16240 0.008904 0.011420 0.008343
7.04529 6.05947 11.12614 0.001848 0.003667 -0.006134
8.02664 5.25292 11.70788 0.006159 -0.001036 0.002160
8.19618 3.90872 11.39565 -0.000166 -0.006287 -0.003005
8.88302 6.10569 12.55992 0.015108 0.004542 0.014210
7.24027 7.45304 11.61105 0.004030 0.012597 -0.000413
9.30947 8.56304 12.55429 0.004646 0.010215 -0.010258
10.31587 8.50273 0.05449 0.007933 0.006208 0.001768
11.30820 9.47432 0.08248 -0.007511 -0.001541 -0.004400
11.27954 10.53060 12.64625 0.001348 -0.018281 0.002368
10.24155 10.63631 11.72060 -0.001415 0.000024 -0.006631
9.25898 9.65210 11.66891 0.002633 -0.000381 -0.004930
12.64344 11.96977 0.42311 -0.008982 0.005763 0.006461
0.44530 12.10343 0.79833 -0.007649 -0.012414 -0.019127
0.76396 12.50202 2.10229 0.009360 0.001045 0.014422
13.27320 12.80123 2.99651 -0.007580 -0.005971 -0.018457
11.93920 12.77602 2.56683 0.001610 -0.002676 -0.006660
11.62002 12.34763 1.29484 0.008612 -0.007959 -0.012649
12.61903 12.31924 5.28959 0.004454 -0.003695 -0.007355
12.67460 13.03342 6.57022 -0.006806 -0.006881 0.009944
0.19250 0.48038 6.50615 0.012458 0.004639 -0.006326
0.67535 0.53331 5.08190 0.001596 -0.010294 -0.019811
0.61343 1.16909 7.64076 0.004205 -0.001832 0.001725
13.38287 0.96477 8.79016 0.009010 -0.007344 0.008302
12.21802 0.20264 8.76528 -0.002676 -0.007093 -0.001244
11.85071 12.89325 7.67531 0.010124 -0.001674 -0.010264
11.52177 0.30948 10.05907 -0.007698 -0.001152 0.001874
0.04736 1.49147 10.20421 -0.021343 -0.007175 0.005690
11.98407 1.47432 12.21704 -0.016738 0.005569 0.023464
10.63376 1.48721 12.61481 -0.009166 -0.000993 -0.013075
10.26804 1.93184 0.41340 -0.008289 0.011208 0.018410
11.23740 2.39803 1.30325 -0.001112 -0.004070 -0.007366
12.58327 2.36360 0.92958 -0.013210 0.005123 0.002767
12.95628 1.89391 13.14405 0.005797 -0.000145 -0.014467
9.83458 3.38751 3.06191 -0.004320 0.007609 0.004962
8.88395 4.03021 2.26128 -0.012699 0.007935 0.000757
7.81467 4.70897 2.85460 0.004201 -0.003356 -0.011990
7.68283 4.75154 4.24139 0.001395 0.002027 -0.004463
8.63020 4.09244 5.03842 0.002162 -0.001217 -0.003546
9.69307 3.41025 4.45782 -0.004174 0.002517 0.013784
5.44024 5.37589 5.40508 0.028526 0.029455 0.005032
5.16309 6.51790 6.35213 -0.006693 0.002872 0.009732
6.27249 7.37170 6.34500 0.012005 -0.002230 -0.001754
7.22003 6.88256 5.31916 -0.013252 -0.007752 -0.002516
6.41735 8.45120 7.21363 -0.004057 0.013246 0.014670
5.34674 8.66013 8.07229 0.001346 -0.004106 -0.010105
4.19247 7.87542 8.02962 -0.014427 0.003290 0.000276
4.06900 6.77212 7.18134 0.001719 -0.008939 -0.009930
3.18735 8.49988 8.93844 -0.001236 -0.001362 0.003087
5.14665 9.75975 9.04750 -0.017327 0.009607 0.008118
3.07710 10.78957 10.01358 -0.005643 0.009332 -0.001748
1.71210 10.94220 9.74448 -0.006521 0.001638 -0.009588
1.04136 12.11085 10.09656 0.002800 0.009057 -0.003371
1.74140 13.19345 10.63663 -0.010497 -0.003561 -0.001238
3.07222 12.99853 11.02300 -0.000158 -0.007907 -0.007701
3.73135 11.80176 10.73790 0.001326 -0.004395 -0.006801
1.49506 3.64345 10.05539 -0.017190 0.007753 -0.026863
0.09402 3.06650 10.20747 0.005133 0.003845 -0.011729
12.63669 3.59458 9.21921 0.012951 0.006997 -0.009324
13.03333 4.31084 8.14126 0.006824 -0.007952 0.005730
0.90548 4.53356 7.86334 -0.019871 -0.002154 -0.003896
1.86098 4.18724 8.75601 0.014743 -0.006174 -0.005979
11.13759 5.87168 7.93086 0.009771 -0.004766 -0.002553
10.92681 6.99697 7.01420 0.001107 0.002400 0.002469
11.57349 6.71327 5.80223 -0.000507 0.006191 0.000623
12.36579 5.47130 5.99089 0.002498 -0.004569 -0.004770
11.44672 7.53926 4.68765 -0.004614 0.006409 -0.006911
10.68459 8.68424 4.90119 -0.004343 -0.008665 0.001858
10.16009 9.01473 6.15266 -0.003870 0.001430 0.002275
10.23974 8.17799 7.25381 -0.006248 -0.003147 0.009204
9.38129 10.26240 6.02874 -0.006661 0.003789 -0.011756
10.15078 9.66851 3.92235 -0.005081 0.002314 0.015921
8.65897 11.69522 4.14555 -0.000710 0.005446 0.003514
7.86107 11.58256 3.00237 -0.003293 0.003476 0.001325
7.06392 12.65279 2.59305 0.004963 -0.004241 0.003382
7.06537 0.36986 3.33909 -0.003660 -0.001812 -0.003285
7.90745 0.49612 4.44958 0.005679 -0.000732 0.005641
8.70395 12.90722 4.84738 0.000447 -0.003868 0.003259
5.61039 1.72823 1.94569 0.009616 -0.005640 -0.007880
4.42017 2.45429 2.05080 0.006626 -0.003649 0.000890
3.77764 2.86492 0.88526 -0.004252 0.002174 0.000798
4.30212 2.54796 13.09917 0.002450 -0.004999 0.011771
5.48826 1.81860 13.01829 -0.005092 -0.001983 0.005255
6.16120 1.41587 0.70054 -0.007116 0.001062 0.004729
12.12818 6.88566 10.95566 0.005533 0.002944 0.004271
3.41041 8.49006 1.83319 -0.002029 0.003538 0.005481
6.21520 2.14947 8.83615 0.009898 -0.011865 0.009533
8.44609 7.44388 12.36017 0.008864 0.004331 -0.002357
13.45354 13.01500 4.39489 0.006011 0.002993 0.003731
12.34634 1.05337 10.90321 0.022424 0.011391 0.008015
6.75478 5.62829 4.89963 0.009280 -0.004293 -0.006908
3.78620 9.66768 9.47786 0.003913 0.009820 0.001721
12.11222 5.04115 7.33811 0.000119 0.002225 0.006538
9.35852 10.57846 4.66568 -0.004936 0.002488 0.005118
3.80704 11.09607 6.71860 0.010041 0.010470 -0.013027
12.24016 4.87120 12.11640 0.008483 0.000365 0.008880
12.59825 8.98626 10.07455 0.012896 -0.008396 0.009516
3.11193 6.24087 2.43920 -0.006704 -0.006184 0.007176
3.33549 10.48952 0.60176 -0.006031 0.005007 -0.006060
12.31344 11.47152 12.63906 0.005657 0.005051 0.021039
7.80052 1.04724 10.17936 -0.013179 0.021625 -0.004025
4.82354 3.82612 7.98308 0.001085 0.004807 0.014667
9.80378 5.74348 13.27523 -0.018745 0.005941 -0.019870
6.52598 8.42268 11.40331 0.026660 -0.013335 -0.001084
10.98538 2.77568 2.61541 -0.005945 0.000492 -0.022679
12.00711 11.28719 5.04746 0.001874 0.017511 0.004748
1.50642 1.26779 4.57960 -0.011098 -0.012464 0.011178
10.41078 13.31963 10.30830 0.006999 0.003449 -0.007726
2.25821 3.71515 11.02468 0.022227 -0.008034 0.010287
1.23409 1.01018 10.84235 0.003928 -0.025192 -0.001723
4.73949 4.42931 5.11510 -0.003769 -0.023553 -0.012180
8.21600 7.44219 4.88130 -0.004340 -0.005482 0.013150
2.04830 8.09933 9.15004 0.012770 -0.003490 -0.008958
5.95852 10.59885 9.39162 -0.018541 -0.013805 -0.009963
6.23320 1.43982 3.14802 0.002196 -0.004153 -0.006225
10.58249 5.66195 9.00817 0.014211 0.008540 -0.001257
13.11719 4.90863 5.21381 -0.010653 0.010293 0.006510
8.82328 10.87883 6.93316 -0.003717 -0.005895 0.000663
10.29338 9.68781 2.71485 0.001409 0.004727 -0.009043
1.35547 9.91267 11.91724 0.000668 -0.003006 0.001652
1.04770 5.26736 0.46765 0.000633 0.001487 0.004231
5.25095 10.35870 2.41245 -0.000280 -0.002114 -0.011606
5.40834 11.61932 4.54508 0.009450 -0.000342 -0.006519
2.23271 9.21413 6.18802 -0.003849 0.001594 0.009070
2.08743 7.94171 4.05810 -0.015630 -0.007693 -0.000106
6.52268 11.56689 6.70107 -0.001105 0.006715 0.001850
7.54387 0.08768 7.70738 0.011063 -0.000498 0.007525
3.63394 1.72636 8.49745 0.001282 0.004777 0.005364
2.60693 13.15180 7.49513 -0.010933 0.005443 0.001101
5.40418 6.19315 9.69384 -0.000957 0.012148 -0.007096
8.97611 3.30059 11.85390 0.000329 -0.002517 0.006135
10.33953 7.69392 0.77673 -0.004746 -0.001000 -0.004633
12.08513 9.42815 0.84403 -0.001634 -0.005098 0.004814
10.19738 11.48543 11.04107 0.005115 -0.004336 -0.000645
8.45478 9.74299 10.93988 0.001429 0.001278 -0.013971
1.24407 11.84605 0.10297 0.000602 -0.005567 -0.005444
1.80614 12.53629 2.42033 0.013353 -0.001447 -0.001814
11.14142 13.06712 3.24904 -0.007437 0.007038 0.006858
10.58069 12.27808 0.97862 -0.014249 0.000951 -0.002888
1.47758 1.83060 7.61069 0.015717 0.002146 -0.003668
10.98646 12.22762 7.70507 -0.007430 -0.002823 0.004335
9.86592 1.11527 11.93870 0.009241 -0.003024 -0.001943
9.22010 1.89206 0.70927 -0.004918 -0.003225 -0.010640
13.34344 2.68155 1.64448 -0.000527 0.004025 0.014643
0.47572 1.85604 12.88838 0.018790 -0.000863 0.009826
9.01444 4.06864 1.18280 -0.009587 0.004045 0.008511
7.09732 5.24134 2.22851 -0.007670 0.004680 -0.001388
8.54145 4.13894 6.12619 -0.000632 -0.000954 0.003170
10.44294 2.90735 5.07072 -0.002454 0.005131 -0.001348
7.29228 9.10094 7.22428 0.002178 0.003844 -0.003628
3.17326 6.15529 7.16313 -0.005107 -0.008035 -0.005455
1.13608 10.14134 9.28846 0.001832 -0.009278 -0.005931
13.51005 12.13393 9.93741 -0.017415 -0.008926 -0.010973
3.60300 0.32903 11.53809 -0.009523 0.004362 0.000920
4.77120 11.68388 11.02963 0.008719 0.006997 0.003328
13.29976 3.36731 11.21646 0.001359 -0.002475 0.005765
11.58041 3.42766 9.42256 -0.020720 -0.004299 0.008791
1.17953 5.01077 6.92196 -0.003496 0.000888 0.001480
2.91392 4.40157 8.57694 0.005628 -0.005143 -0.007020
11.88338 7.29113 3.71961 -0.005619 0.000694 -0.000671
9.78760 8.42216 8.21548 -0.001374 -0.001427 0.000554
7.83925 10.64484 2.44770 -0.002526 -0.004114 0.001202
6.40790 12.53671 1.73170 -0.000147 -0.003381 -0.003840
7.89431 1.43241 5.00399 0.000626 -0.000560 -0.003012
9.33673 13.00311 5.72725 0.002610 0.003419 0.009705
4.02975 2.70202 3.03888 0.008940 -0.000849 0.006537
2.85674 3.44484 0.96221 -0.001193 0.007719 0.011201
5.90749 1.54341 12.05038 0.001234 -0.003304 -0.003994
7.09914 0.86859 0.62235 0.014411 -0.009996 -0.002653
11.34198 6.63449 10.34790 0.003142 -0.003734 0.000621
3.78186 2.87314 12.19974 -0.001565 -0.004227 0.009672
-----------------------------------------------------------------------------------
total drift: -0.014164 -0.047511 0.056536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6091544615 eV
energy without entropy= -1428.6578765333 energy(sigma->0) = -1428.62539515
d Force = 0.6500521E-03[ 0.235E-04, 0.128E-02] d Energy = 0.6717423E-03-0.217E-04
d Force = 0.1338470E+01[ 0.134E+01, 0.134E+01] d Ewald = 0.1338470E+01 0.292E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000672 1 .order -0.000650 -0.001277 -0.000023
(g-gl).g = 0.264E-02 g.g = 0.265E-02 gl.gl = 0.488E-02
g(Force) = 0.265E-02 g(Stress)= 0.000E+00 ortho =-0.948E-05
gamma = 0.54118
trial = 0.48209
opt step = 0.49111 (harmonic = 0.49111) maximal distance =0.00148013
next E = -1428.609133 (d E = -0.00065)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1745291E-05 (-0.8520344E-05)
number of electron 692.0000001 magnetization
augmentation part 29.5017071 magnetization
free energy = -0.142860915642E+04 energy without entropy= -0.142865787015E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) : 0.1853041E-06 (-0.4254990E-06)
number of electron 692.0000001 magnetization
augmentation part 29.5017071 magnetization
free energy = -0.142860915624E+04 energy without entropy= -0.142865782329E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1589 2 -55.2454 3 -55.2639 4 -57.1816 5 -55.1048
6 -55.3095 7 -55.3258 8 -55.2097 9 -57.2460 10 -57.2657
11 -55.3607 12 -54.4427 13 -54.3231 14 -55.8731 15 -54.3770
16 -54.4919 17 -55.6897 18 -54.2720 19 -54.3661 20 -55.4148
21 -54.4201 22 -54.2593 23 -57.4363 24 -55.5456 25 -55.5412
26 -57.4768 27 -55.4443 28 -55.5526 29 -55.5159 30 -55.3653
31 -57.4091 32 -57.4625 33 -55.3347 34 -54.1360 35 -54.0853
36 -55.4455 37 -53.8976 38 -54.1581 39 -55.5909 40 -54.1593
41 -54.3215 42 -55.2697 43 -54.2810 44 -54.1381 45 -57.3191
46 -55.3460 47 -55.4279 48 -57.3141 49 -55.2948 50 -55.4996
51 -55.2679 52 -55.2140 53 -56.9555 54 -57.5143 55 -55.3878
56 -54.2203 57 -54.3064 58 -55.7173 59 -54.1948 60 -54.2864
61 -55.9982 62 -54.4033 63 -54.5786 64 -55.4258 65 -54.6831
66 -54.5267 67 -57.2379 68 -55.4068 69 -55.4064 70 -57.2956
71 -55.2476 72 -55.3534 73 -55.3970 74 -55.3272 75 -57.3369
76 -57.1923 77 -55.3298 78 -54.1893 79 -54.2399 80 -55.7685
81 -54.1562 82 -54.2044 83 -56.4634 84 -55.0435 85 -55.0369
86 -56.0551 87 -55.1959 88 -54.6378 89 -57.8801 90 -55.6108
91 -55.6170 92 -57.7274 93 -55.4250 94 -55.4523 95 -55.4339
96 -55.4120 97 -57.3577 98 -57.3041 99 -55.4611 100 -54.5563
101 -54.4429 102 -55.8741 103 -54.3263 104 -54.5321 105 -55.4762
106 -53.8048 107 -53.8633 108 -53.6710 109 -53.9951 110 -54.0581
111 -70.2845 112 -70.6186 113 -70.9161 114 -70.8773 115 -70.6988
116 -70.5786 117 -70.6050 118 -70.7058 119 -71.1959 120 -70.8034
121 -77.2681 122 -75.8501 123 -75.8230 124 -75.9466 125 -76.0013
126 -76.8721 127 -76.1088 128 -76.1952 129 -76.1488 130 -76.1638
131 -77.3155 132 -76.0972 133 -75.9501 134 -75.5367 135 -75.7676
136 -77.2029 137 -75.8704 138 -76.0298 139 -76.0215 140 -75.8985
141 -77.1360 142 -76.6987 143 -76.4486 144 -76.0717 145 -75.9934
146 -37.9616 147 -38.1114 148 -37.6257 149 -37.6373 150 -37.7606
151 -37.7714 152 -37.4927 153 -37.5132 154 -37.7526 155 -37.6567
156 -38.4173 157 -38.2257 158 -37.2901 159 -37.4209 160 -36.9659
161 -37.2922 162 -37.3493 163 -37.4334 164 -37.5909 165 -37.4506
166 -38.3007 167 -38.1304 168 -37.2561 169 -37.7269 170 -37.4250
171 -37.4494 172 -37.6306 173 -37.7339 174 -38.0415 175 -37.8756
176 -38.1807 177 -38.2702 178 -37.2825 179 -37.6876 180 -37.3848
181 -37.2143 182 -37.8850 183 -38.1212 184 -38.1913 185 -37.7565
186 -38.3368 187 -38.3718 188 -37.7112 189 -37.7535 190 -37.6072
191 -37.8217 192 -36.8982 193 -37.0515 194 -37.3521 195 -37.5867
196 -39.8677 197 -36.8340
E-fermi : -0.4041 XC(G=0): -7.3481 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9867 2.00000
2 -22.6655 2.00000
3 -22.6608 2.00000
4 -22.6254 2.00000
5 -22.6198 2.00000
6 -22.5730 2.00000
7 -22.5503 2.00000
8 -22.5342 2.00000
9 -22.4643 2.00000
10 -22.4441 2.00000
11 -22.4009 2.00000
12 -22.3964 2.00000
13 -22.3533 2.00000
14 -22.2818 2.00000
15 -22.2296 2.00000
16 -22.1046 2.00000
17 -22.0871 2.00000
18 -21.9829 2.00000
19 -21.9331 2.00000
20 -21.8950 2.00000
21 -21.8872 2.00000
22 -21.8743 2.00000
23 -21.8001 2.00000
24 -21.7457 2.00000
25 -21.5048 2.00000
26 -20.2737 2.00000
27 -19.9501 2.00000
28 -19.8823 2.00000
29 -19.8696 2.00000
30 -19.7744 2.00000
31 -19.7359 2.00000
32 -19.7257 2.00000
33 -19.6914 2.00000
34 -19.6484 2.00000
35 -19.3866 2.00000
36 -18.1637 2.00000
37 -18.1039 2.00000
38 -17.9789 2.00000
39 -17.9327 2.00000
40 -17.7500 2.00000
41 -17.2824 2.00000
42 -17.1331 2.00000
43 -17.1160 2.00000
44 -16.9762 2.00000
45 -16.9048 2.00000
46 -16.8473 2.00000
47 -16.7689 2.00000
48 -16.6919 2.00000
49 -16.5932 2.00000
50 -16.4058 2.00000
51 -16.0231 2.00000
52 -15.9563 2.00000
53 -15.8627 2.00000
54 -15.7570 2.00000
55 -15.6234 2.00000
56 -15.3662 2.00000
57 -15.2738 2.00000
58 -15.2542 2.00000
59 -15.0694 2.00000
60 -15.0068 2.00000
61 -14.9910 2.00000
62 -14.7833 2.00000
63 -14.7525 2.00000
64 -14.7234 2.00000
65 -14.4254 2.00000
66 -14.3333 2.00000
67 -14.2911 2.00000
68 -14.2204 2.00000
69 -14.1976 2.00000
70 -14.1770 2.00000
71 -14.0864 2.00000
72 -14.0326 2.00000
73 -13.9907 2.00000
74 -13.9724 2.00000
75 -13.9272 2.00000
76 -13.8680 2.00000
77 -13.7162 2.00000
78 -13.6470 2.00000
79 -13.4950 2.00000
80 -13.3899 2.00000
81 -13.0460 2.00000
82 -12.9236 2.00000
83 -12.8850 2.00000
84 -12.7885 2.00000
85 -12.6656 2.00000
86 -12.5648 2.00000
87 -12.5506 2.00000
88 -12.5092 2.00000
89 -12.4530 2.00000
90 -12.2937 2.00000
91 -12.1731 2.00000
92 -12.0013 2.00000
93 -11.9666 2.00000
94 -11.7419 2.00000
95 -11.7009 2.00000
96 -11.6222 2.00000
97 -11.4606 2.00000
98 -11.4513 2.00000
99 -11.3249 2.00000
100 -11.2076 2.00000
101 -11.1708 2.00000
102 -11.0732 2.00000
103 -11.0423 2.00000
104 -10.9933 2.00000
105 -10.9751 2.00000
106 -10.8995 2.00000
107 -10.8352 2.00000
108 -10.6911 2.00000
109 -10.6511 2.00000
110 -10.5743 2.00000
111 -10.5463 2.00000
112 -10.5311 2.00000
113 -10.4251 2.00000
114 -10.3810 2.00000
115 -10.3377 2.00000
116 -10.2701 2.00000
117 -10.2672 2.00000
118 -10.2032 2.00000
119 -10.1857 2.00000
120 -10.1040 2.00000
121 -10.0572 2.00000
122 -10.0077 2.00000
123 -9.9225 2.00000
124 -9.8029 2.00000
125 -9.7163 2.00000
126 -9.5741 2.00000
127 -9.4749 2.00000
128 -9.4236 2.00000
129 -9.3339 2.00000
130 -9.2222 2.00000
131 -9.1778 2.00000
132 -9.1179 2.00000
133 -9.0979 2.00000
134 -9.0441 2.00000
135 -8.9499 2.00000
136 -8.8610 2.00000
137 -8.8171 2.00000
138 -8.8004 2.00000
139 -8.7890 2.00000
140 -8.7080 2.00000
141 -8.6978 2.00000
142 -8.4666 2.00000
143 -8.4028 2.00000
144 -8.3469 2.00000
145 -8.2852 2.00000
146 -8.1420 2.00000
147 -8.1075 2.00000
148 -8.0819 2.00000
149 -8.0100 2.00000
150 -7.9047 2.00000
151 -7.8603 2.00000
152 -7.8417 2.00000
153 -7.7956 2.00000
154 -7.7830 2.00000
155 -7.7112 2.00000
156 -7.6688 2.00000
157 -7.6234 2.00000
158 -7.5716 2.00000
159 -7.5268 2.00000
160 -7.4216 2.00000
161 -7.3900 2.00000
162 -7.3438 2.00000
163 -7.2951 2.00000
164 -7.2146 2.00000
165 -7.1947 2.00000
166 -7.1587 2.00000
167 -7.1397 2.00000
168 -7.1238 2.00000
169 -7.1149 2.00000
170 -7.0989 2.00000
171 -7.0556 2.00000
172 -7.0325 2.00000
173 -7.0236 2.00000
174 -7.0035 2.00000
175 -6.9620 2.00000
176 -6.9346 2.00000
177 -6.9133 2.00000
178 -6.8882 2.00000
179 -6.8551 2.00000
180 -6.8211 2.00000
181 -6.8118 2.00000
182 -6.7959 2.00000
183 -6.7483 2.00000
184 -6.7401 2.00000
185 -6.6907 2.00000
186 -6.6854 2.00000
187 -6.6624 2.00000
188 -6.6373 2.00000
189 -6.5886 2.00000
190 -6.5726 2.00000
191 -6.5253 2.00000
192 -6.4789 2.00000
193 -6.4599 2.00000
194 -6.4400 2.00000
195 -6.3982 2.00000
196 -6.3828 2.00000
197 -6.3773 2.00000
198 -6.3551 2.00000
199 -6.3359 2.00000
200 -6.2945 2.00000
201 -6.2711 2.00000
202 -6.2287 2.00000
203 -6.1973 2.00000
204 -6.1832 2.00000
205 -6.1453 2.00000
206 -6.1271 2.00000
207 -6.1041 2.00000
208 -6.0991 2.00000
209 -6.0529 2.00000
210 -6.0247 2.00000
211 -6.0069 2.00000
212 -5.9937 2.00000
213 -5.9517 2.00000
214 -5.9455 2.00000
215 -5.9204 2.00000
216 -5.9042 2.00000
217 -5.8917 2.00000
218 -5.8703 2.00000
219 -5.8508 2.00000
220 -5.8272 2.00000
221 -5.8006 2.00000
222 -5.7693 2.00000
223 -5.7570 2.00000
224 -5.7125 2.00000
225 -5.6939 2.00000
226 -5.6837 2.00000
227 -5.6396 2.00000
228 -5.6205 2.00000
229 -5.5763 2.00000
230 -5.5518 2.00000
231 -5.5341 2.00000
232 -5.5208 2.00000
233 -5.5179 2.00000
234 -5.4621 2.00000
235 -5.4501 2.00000
236 -5.4001 2.00000
237 -5.3795 2.00000
238 -5.3581 2.00000
239 -5.3297 2.00000
240 -5.3099 2.00000
241 -5.2848 2.00000
242 -5.2569 2.00000
243 -5.2410 2.00000
244 -5.2133 2.00000
245 -5.1895 2.00000
246 -5.1799 2.00000
247 -5.1197 2.00000
248 -5.1039 2.00000
249 -5.0965 2.00000
250 -5.0793 2.00000
251 -5.0569 2.00000
252 -5.0145 2.00000
253 -4.9813 2.00000
254 -4.9674 2.00000
255 -4.9399 2.00000
256 -4.9206 2.00000
257 -4.8535 2.00000
258 -4.8423 2.00000
259 -4.8192 2.00000
260 -4.7852 2.00000
261 -4.7714 2.00000
262 -4.7398 2.00000
263 -4.6954 2.00000
264 -4.6443 2.00000
265 -4.6290 2.00000
266 -4.5629 2.00000
267 -4.4918 2.00000
268 -4.4011 2.00000
269 -4.3419 2.00000
270 -4.3181 2.00000
271 -4.2942 2.00000
272 -4.1485 2.00000
273 -4.1454 2.00000
274 -4.1117 2.00000
275 -4.0812 2.00000
276 -3.9950 2.00000
277 -3.9918 2.00000
278 -3.8703 2.00000
279 -3.8159 2.00000
280 -3.7150 2.00000
281 -3.6065 2.00000
282 -3.5651 2.00000
283 -3.4521 2.00000
284 -3.4439 2.00000
285 -3.4274 2.00000
286 -3.4070 2.00000
287 -3.2708 2.00000
288 -3.1366 2.00000
289 -3.0668 2.00000
290 -2.9896 2.00000
291 -2.9328 2.00000
292 -2.9054 2.00000
293 -2.8740 2.00000
294 -2.8702 2.00000
295 -2.8506 2.00000
296 -2.8142 2.00000
297 -2.7864 2.00000
298 -2.7569 2.00000
299 -2.7450 2.00000
300 -2.6841 2.00000
301 -2.6375 2.00000
302 -2.6306 2.00000
303 -2.6029 2.00000
304 -2.5643 2.00000
305 -2.5185 2.00000
306 -2.4951 2.00000
307 -2.4767 2.00000
308 -2.3945 2.00000
309 -2.3810 2.00000
310 -2.3743 2.00000
311 -2.3591 2.00000
312 -2.3250 2.00000
313 -2.3010 2.00000
314 -2.2958 2.00000
315 -2.2396 2.00000
316 -2.2247 2.00000
317 -2.1936 2.00000
318 -2.0754 2.00000
319 -1.9897 2.00000
320 -1.9418 2.00000
321 -1.8999 2.00000
322 -1.8633 2.00000
323 -1.8515 2.00000
324 -1.8199 2.00000
325 -1.8084 2.00000
326 -1.7963 2.00000
327 -1.7779 2.00000
328 -1.7472 2.00000
329 -1.6905 2.00000
330 -1.6497 2.00000
331 -1.6438 2.00000
332 -1.5658 2.00000
333 -1.5538 2.00000
334 -1.5076 2.00000
335 -1.4991 2.00000
336 -1.4743 2.00000
337 -1.4572 2.00000
338 -1.4150 2.00000
339 -1.3947 2.00000
340 -1.3217 2.00000
341 -1.2127 2.00000
342 -0.9041 2.00231
343 -0.7311 2.04294
344 -0.6561 2.07055
345 -0.5626 1.97623
346 -0.5408 1.90797
347 0.4888 -0.00000
348 0.5854 -0.00000
349 0.7855 -0.00000
350 0.8423 -0.00000
351 1.0188 -0.00000
352 1.1493 -0.00000
353 1.6027 -0.00000
354 1.6183 -0.00000
355 1.7692 -0.00000
356 1.7935 -0.00000
357 1.8459 -0.00000
358 1.9076 -0.00000
359 1.9246 -0.00000
360 2.1125 -0.00000
361 2.1723 -0.00000
362 2.6793 -0.00000
363 2.9163 -0.00000
364 3.0137 -0.00000
365 3.0248 -0.00000
366 3.0768 -0.00000
367 3.1653 -0.00000
368 3.1916 -0.00000
369 3.2241 -0.00000
370 3.3027 -0.00000
371 3.3164 -0.00000
372 3.3558 -0.00000
373 3.3808 -0.00000
374 3.4747 -0.00000
375 3.5430 -0.00000
376 3.5469 -0.00000
377 3.5857 -0.00000
378 3.6113 -0.00000
379 3.6857 -0.00000
380 3.7743 -0.00000
381 3.8132 -0.00000
382 3.9878 -0.00000
383 4.0692 -0.00000
384 4.1689 -0.00000
385 4.3955 -0.00000
386 4.5598 -0.00000
387 4.5927 -0.00000
388 4.6260 -0.00000
389 4.6469 -0.00000
390 4.6641 -0.00000
391 4.7207 -0.00000
392 4.7545 -0.00000
393 4.7958 -0.00000
394 4.8172 -0.00000
395 4.8659 -0.00000
396 4.9348 0.00000
397 4.9528 0.00000
398 4.9788 0.00000
399 5.0018 0.00000
400 5.0256 0.00000
401 5.0392 0.00000
402 5.0871 0.00000
403 5.1001 0.00000
404 5.1315 0.00000
405 5.2158 0.00000
406 5.2395 0.00000
407 5.3650 0.00000
408 5.4145 0.00000
409 5.4606 0.00000
410 5.5272 0.00000
411 5.6010 0.00000
412 5.6612 0.00000
413 5.7010 0.00000
414 5.7951 0.00000
415 5.8716 0.00000
416 5.9387 0.00000
417 5.9815 0.00000
418 6.0780 0.00000
419 6.1461 0.00000
420 6.1670 0.00000
421 6.2097 0.00000
422 6.2707 0.00000
423 6.3207 0.00000
424 6.3550 0.00000
425 6.3619 0.00000
426 6.4253 0.00000
427 6.5076 0.00000
428 6.5566 0.00000
429 6.5901 0.00000
430 6.6662 0.00000
431 6.6959 0.00000
432 6.7135 0.00000
433 6.7274 0.00000
434 6.7721 0.00000
435 6.7876 0.00000
436 6.8469 0.00000
437 6.8794 0.00000
438 6.9084 0.00000
439 6.9309 0.00000
440 6.9901 0.00000
441 6.9993 0.00000
442 7.0297 0.00000
443 7.0735 0.00000
444 7.1251 0.00000
445 7.1370 0.00000
446 7.1705 0.00000
447 7.1895 0.00000
448 7.2221 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576
total augmentation occupancy for first ion, spin component: 1
9.118 -4.353 -0.452 -0.032 -0.317 -0.105 -0.003 -0.070
-4.353 2.230 0.285 0.053 0.242 0.067 0.003 0.046
-0.452 0.285 1.884 -0.201 0.248 0.203 -0.039 0.035
-0.032 0.053 -0.201 1.396 0.207 -0.039 0.118 0.027
-0.317 0.242 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3752.65003 104.28070 -2963.38227 -202.07259 2267.31479 1115.78390
Hartree 6026.49766 9681.62294 6539.50255 -323.06654 1159.25640 205.80513
E(xc) -2772.15261 -2774.24298 -2772.00118 0.98161 5.80315 4.87757
Local -10901.51840-18509.98470-12265.74769 551.92373 -3355.09761 -1242.42703
n-local -1259.82395 -1258.42938 -1257.54758 -8.15090 0.01280 -5.15237
augment 137.05155 139.39307 140.83341 -0.37463 2.26967 0.26228
Kinetic 11605.54086 11704.11793 11662.81783 -16.95883 -81.30071 -75.06941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2405456 -17.4280297 -19.7105457 2.2818435 -1.7415087 4.0800721
in kB -13.8527470 -11.3662846 -12.8549054 1.4881821 -1.1357844 2.6609584
external PRESSURE = -12.6913123 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.484E+02 -.134E+02 -.769E+02 0.520E+02 0.145E+02 0.791E+02 -.355E+01 -.113E+01 -.226E+01 0.643E-03 0.518E-03 -.354E-03
-.553E+02 0.703E+02 -.959E+02 0.558E+02 -.709E+02 0.965E+02 -.521E+00 0.652E+00 -.578E+00 0.100E-02 0.437E-03 0.257E-06
-.517E+02 -.257E+02 -.184E+02 0.523E+02 0.267E+02 0.182E+02 -.611E+00 -.106E+01 0.214E+00 0.136E-02 -.283E-04 -.226E-03
-.297E+02 -.350E+01 -.335E+01 0.332E+02 0.435E+01 0.598E+01 -.356E+01 -.852E+00 -.263E+01 0.856E-03 0.189E-03 -.102E-02
-.543E+02 -.761E+02 -.459E+01 0.544E+02 0.795E+02 0.293E+01 -.174E+00 -.337E+01 0.166E+01 0.146E-02 -.220E-03 -.566E-03
-.592E+02 -.838E+01 0.219E+01 0.587E+02 0.886E+01 -.332E+01 0.531E+00 -.490E+00 0.113E+01 0.931E-03 -.837E-04 0.127E-04
-.395E+02 0.109E+03 -.435E+02 0.390E+02 -.110E+03 0.433E+02 0.448E+00 0.108E+01 0.267E+00 0.747E-03 0.377E-03 0.398E-03
-.355E+02 0.149E+03 -.125E+03 0.352E+02 -.152E+03 0.126E+03 0.253E+00 0.292E+01 -.117E+01 0.878E-03 0.837E-03 0.110E-03
-.934E+01 0.696E+02 0.266E+02 0.681E+01 -.704E+02 -.301E+02 0.253E+01 0.788E+00 0.346E+01 0.636E-03 0.537E-03 0.866E-03
-.440E+02 0.225E+02 0.222E+02 0.411E+02 -.245E+02 -.251E+02 0.290E+01 0.193E+01 0.286E+01 0.898E-03 -.200E-03 0.536E-03
-.337E+02 0.230E+02 0.840E+01 0.351E+02 -.205E+02 -.286E+01 -.133E+01 -.250E+01 -.554E+01 0.388E-03 -.180E-03 0.779E-03
-.977E+02 -.438E+02 0.117E+03 0.992E+02 0.445E+02 -.118E+03 -.152E+01 -.685E+00 0.128E+01 -.300E-03 -.580E-03 0.873E-03
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.917E+02 -.931E+02 -.195E+01 -.145E+01 0.607E+00 -.240E-03 -.637E-03 0.104E-02
0.362E+02 -.360E+01 0.101E+03 -.363E+02 0.379E+00 -.108E+03 0.118E+00 0.322E+01 0.674E+01 0.410E-03 -.278E-03 0.945E-03
0.147E+03 0.609E+02 -.534E+01 -.149E+03 -.615E+02 0.639E+01 0.135E+01 0.614E+00 -.105E+01 0.922E-03 0.269E-05 0.638E-03
0.129E+03 0.997E+02 0.414E+01 -.130E+03 -.101E+03 -.413E+01 0.146E+01 0.898E+00 -.107E-01 0.875E-03 -.153E-03 0.496E-03
-.133E+02 -.722E+02 0.710E+02 0.169E+02 0.787E+02 -.693E+02 -.363E+01 -.653E+01 -.168E+01 -.341E-03 -.870E-03 0.423E-03
-.104E+03 0.104E+02 0.629E+02 0.106E+03 -.120E+02 -.632E+02 -.195E+01 0.160E+01 0.272E+00 -.109E-02 -.567E-03 0.254E-03
-.140E+03 -.165E+02 0.237E+02 0.142E+03 0.161E+02 -.240E+02 -.224E+01 0.409E+00 0.336E+00 -.122E-02 -.217E-03 0.726E-04
-.256E+02 -.248E+01 0.362E+02 0.230E+02 -.288E+01 -.394E+02 0.254E+01 0.534E+01 0.313E+01 -.710E-03 -.239E-03 -.864E-04
0.633E+02 -.843E+02 0.126E+02 -.648E+02 0.851E+02 -.119E+02 0.144E+01 -.839E+00 -.723E+00 -.303E-04 -.371E-03 0.172E-03
0.926E+02 -.606E+02 0.642E+02 -.946E+02 0.606E+02 -.642E+02 0.198E+01 -.583E-01 0.570E-01 0.280E-03 -.812E-03 0.431E-03
-.345E+02 -.162E+02 -.260E+02 0.354E+02 0.198E+02 0.283E+02 -.930E+00 -.353E+01 -.233E+01 -.145E-02 0.449E-03 -.108E-02
-.433E+02 0.293E+02 -.465E+02 0.443E+02 -.292E+02 0.475E+02 -.959E+00 -.345E-01 -.907E+00 -.785E-03 -.875E-04 -.853E-03
0.352E+02 -.468E+02 -.111E+02 -.356E+02 0.479E+02 0.114E+02 0.470E+00 -.109E+01 -.338E+00 -.434E-03 -.925E-04 -.739E-03
-.286E+02 -.313E+02 -.227E+02 0.301E+02 0.343E+02 0.257E+02 -.155E+01 -.297E+01 -.295E+01 -.464E-03 -.480E-03 -.744E-03
0.107E+03 -.649E+02 -.284E+01 -.109E+03 0.667E+02 0.157E+01 0.231E+01 -.178E+01 0.127E+01 -.406E-03 0.276E-03 -.801E-03
0.987E+02 -.196E+02 -.288E+02 -.996E+02 0.196E+02 0.280E+02 0.902E+00 0.226E-02 0.757E+00 -.535E-03 0.184E-03 -.651E-03
0.288E+02 0.530E+02 -.657E+02 -.284E+02 -.542E+02 0.656E+02 -.384E+00 0.125E+01 0.127E+00 -.752E-03 0.302E-03 -.590E-03
-.477E+02 0.838E+02 -.774E+02 0.502E+02 -.859E+02 0.790E+02 -.247E+01 0.213E+01 -.167E+01 -.872E-03 0.201E-03 -.800E-03
0.827E+02 0.263E+02 -.408E+02 -.848E+02 -.292E+02 0.383E+02 0.205E+01 0.298E+01 0.248E+01 -.145E-02 0.842E-04 -.791E-03
0.648E+02 0.175E+02 -.497E+02 -.660E+02 -.212E+02 0.480E+02 0.127E+01 0.373E+01 0.173E+01 -.729E-03 -.868E-03 -.675E-03
0.790E+02 -.553E+02 -.584E+02 -.748E+02 0.607E+02 0.593E+02 -.419E+01 -.546E+01 -.868E+00 -.113E-02 -.111E-02 -.286E-03
0.264E+02 0.602E+02 -.141E+03 -.259E+02 -.615E+02 0.144E+03 -.411E+00 0.134E+01 -.252E+01 -.308E-03 -.108E-02 0.719E-03
-.401E+02 0.549E+02 -.125E+03 0.412E+02 -.554E+02 0.127E+03 -.106E+01 0.472E+00 -.147E+01 0.334E-05 -.167E-02 0.756E-03
0.709E+02 0.119E+02 -.268E+01 -.763E+02 -.166E+02 0.246E+01 0.541E+01 0.467E+01 0.227E+00 -.425E-03 -.122E-02 -.755E-03
0.117E+03 -.866E+02 0.777E+02 -.117E+03 0.892E+02 -.799E+02 0.626E+00 -.260E+01 0.215E+01 -.114E-02 -.501E-03 -.170E-02
0.135E+03 -.806E+02 0.656E+02 -.136E+03 0.815E+02 -.677E+02 0.106E+01 -.965E+00 0.204E+01 -.116E-02 -.364E-03 -.125E-02
-.426E+02 -.818E+01 -.544E+02 0.443E+02 0.104E+02 0.608E+02 -.170E+01 -.221E+01 -.638E+01 0.857E-03 -.453E-03 0.124E-03
-.163E+03 0.330E+01 0.295E+01 0.165E+03 -.395E+01 -.411E+01 -.202E+01 0.630E+00 0.114E+01 0.256E-02 -.594E-03 -.344E-03
-.189E+03 -.177E+02 -.243E+02 0.191E+03 0.173E+02 0.244E+02 -.217E+01 0.383E+00 -.117E+00 0.233E-02 -.668E-03 0.600E-03
-.770E+02 -.295E+02 0.197E+02 0.763E+02 0.285E+02 -.262E+02 0.696E+00 0.978E+00 0.649E+01 0.848E-03 -.287E-03 0.183E-02
0.807E+02 -.503E+02 -.402E+02 -.821E+02 0.508E+02 0.408E+02 0.140E+01 -.497E+00 -.661E+00 -.876E-03 -.273E-03 0.138E-02
0.129E+03 -.992E+01 -.153E+02 -.131E+03 0.102E+02 0.150E+02 0.212E+01 -.254E+00 0.299E+00 -.926E-03 -.396E-03 0.995E-03
-.292E+02 -.773E+01 -.353E+02 0.289E+02 0.971E+01 0.392E+02 0.266E+00 -.198E+01 -.388E+01 0.713E-03 0.418E-04 0.158E-02
0.485E+02 0.301E+02 0.845E+01 -.494E+02 -.304E+02 -.746E+01 0.842E+00 0.293E+00 -.982E+00 0.747E-03 -.253E-03 0.756E-03
-.522E+02 -.605E+02 0.580E+02 0.528E+02 0.615E+02 -.576E+02 -.615E+00 -.971E+00 -.477E+00 0.111E-02 -.292E-03 0.888E-03
-.407E+02 -.479E+02 0.123E+02 0.400E+02 0.486E+02 -.826E+01 0.752E+00 -.697E+00 -.410E+01 0.109E-02 -.141E-03 0.160E-02
-.103E+03 -.784E+02 0.988E+02 0.105E+03 0.803E+02 -.989E+02 -.243E+01 -.184E+01 0.126E+00 0.159E-02 -.282E-03 0.329E-03
-.197E+02 -.173E+02 0.917E+02 0.205E+02 0.173E+02 -.924E+02 -.773E+00 0.651E-01 0.622E+00 0.165E-02 -.397E-03 -.473E-03
0.114E+03 0.453E+02 0.794E+02 -.114E+03 -.460E+02 -.797E+02 0.900E+00 0.691E+00 0.310E+00 0.825E-03 -.500E-03 -.826E-03
0.139E+03 0.834E+02 0.268E+02 -.141E+03 -.857E+02 -.265E+02 0.259E+01 0.225E+01 -.267E+00 0.497E-03 -.396E-03 -.436E-04
0.744E+02 0.297E+02 0.628E+02 -.732E+02 -.308E+02 -.664E+02 -.121E+01 0.117E+01 0.360E+01 -.686E-03 -.686E-03 -.155E-02
-.181E+02 -.441E+02 0.121E+02 0.171E+02 0.475E+02 -.166E+02 0.100E+01 -.340E+01 0.452E+01 0.235E-02 -.252E-03 -.147E-02
0.379E+02 -.162E+02 -.690E+02 -.396E+02 0.180E+02 0.747E+02 0.169E+01 -.174E+01 -.570E+01 0.307E-03 0.530E-03 -.970E-03
0.161E+03 0.211E+02 0.518E+01 -.164E+03 -.218E+02 -.672E+01 0.242E+01 0.738E+00 0.152E+01 -.141E-02 0.510E-03 -.702E-03
0.157E+03 0.155E+02 -.278E+02 -.159E+03 -.161E+02 0.275E+02 0.152E+01 0.616E+00 0.265E+00 -.134E-02 0.622E-03 0.634E-04
-.155E+02 -.384E+02 -.260E+02 0.173E+02 0.366E+02 0.188E+02 -.176E+01 0.179E+01 0.727E+01 -.460E-03 0.891E-03 0.786E-03
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.171E+01 -.709E+00 -.882E+00 0.759E-03 0.945E-03 0.315E-03
-.144E+03 -.396E+02 -.995E+02 0.147E+03 0.393E+02 0.999E+02 -.226E+01 0.276E+00 -.358E+00 0.137E-02 0.773E-03 -.406E-03
0.290E+01 -.253E+02 -.154E+02 -.893E+01 0.287E+02 0.178E+02 0.602E+01 -.343E+01 -.241E+01 -.103E-02 0.701E-03 0.888E-03
0.370E+02 -.372E+02 0.105E+03 -.375E+02 0.377E+02 -.107E+03 0.460E+00 -.549E+00 0.262E+01 -.119E-02 0.626E-03 0.723E-03
0.969E+02 -.618E+02 0.128E+03 -.978E+02 0.628E+02 -.129E+03 0.884E+00 -.929E+00 0.109E+01 -.112E-02 0.535E-03 0.704E-03
0.314E+02 0.405E+02 0.473E+02 -.278E+02 -.444E+02 -.504E+02 -.364E+01 0.386E+01 0.303E+01 -.139E-02 0.715E-03 0.824E-03
-.168E+02 0.501E+02 -.115E+03 0.167E+02 -.499E+02 0.116E+03 0.372E-01 -.208E+00 -.929E+00 -.111E-02 0.470E-03 0.723E-03
-.755E+02 0.539E+02 -.952E+02 0.764E+02 -.547E+02 0.964E+02 -.972E+00 0.785E+00 -.113E+01 -.844E-03 0.471E-03 0.838E-03
0.553E+02 -.164E+01 0.405E+02 -.569E+02 0.437E+01 -.377E+02 0.166E+01 -.270E+01 -.280E+01 -.682E-03 0.327E-03 0.348E-03
0.829E+02 0.513E+02 0.435E+02 -.840E+02 -.519E+02 -.431E+02 0.110E+01 0.563E+00 -.394E+00 -.435E-03 0.557E-04 -.261E-03
-.304E+02 -.231E+02 0.201E+02 0.305E+02 0.240E+02 -.195E+02 -.148E+00 -.953E+00 -.661E+00 -.789E-03 0.149E-03 0.880E-05
0.393E+02 -.101E+02 0.201E+02 -.418E+02 0.119E+02 -.170E+02 0.243E+01 -.175E+01 -.307E+01 -.116E-02 -.522E-04 0.366E-03
-.117E+03 -.447E+02 -.461E+01 0.120E+03 0.468E+02 0.455E+01 -.265E+01 -.210E+01 0.782E-01 -.973E-03 0.372E-03 -.898E-04
-.801E+02 0.189E+02 -.191E+02 0.812E+02 -.186E+02 0.187E+02 -.108E+01 -.256E+00 0.354E+00 -.720E-03 0.758E-03 -.314E-03
0.579E+02 0.927E+02 0.678E-01 -.585E+02 -.935E+02 -.799E+00 0.557E+00 0.763E+00 0.732E+00 0.128E-03 0.946E-03 -.406E-03
0.139E+03 0.972E+02 0.387E+02 -.141E+03 -.989E+02 -.389E+02 0.239E+01 0.176E+01 0.192E+00 0.151E-03 0.341E-03 -.598E-03
-.723E+01 0.757E+02 0.308E+01 0.969E+01 -.779E+02 -.577E+01 -.246E+01 0.225E+01 0.269E+01 0.119E-02 0.158E-02 -.484E-03
-.529E+02 0.448E+02 -.431E+02 0.540E+02 -.477E+02 0.402E+02 -.120E+01 0.289E+01 0.294E+01 -.146E-02 0.115E-03 -.875E-03
-.185E+02 0.119E+01 -.744E+02 0.155E+02 0.413E+01 0.765E+02 0.300E+01 -.531E+01 -.209E+01 0.669E-03 0.123E-03 -.102E-02
0.770E+02 0.656E+02 0.532E+02 -.788E+02 -.672E+02 -.547E+02 0.177E+01 0.164E+01 0.147E+01 0.168E-02 0.192E-03 -.889E-03
0.715E+02 0.625E+02 0.149E+02 -.735E+02 -.633E+02 -.152E+02 0.206E+01 0.829E+00 0.330E+00 0.218E-02 -.216E-03 -.106E-02
-.752E+02 0.326E+02 -.642E+02 0.785E+02 -.391E+02 0.628E+02 -.330E+01 0.656E+01 0.133E+01 0.198E-02 -.101E-02 -.138E-02
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.675E+02 0.145E+03 -.170E+01 -.119E+01 -.888E+00 0.529E-03 -.541E-03 -.144E-02
-.154E+03 -.245E+02 -.147E+03 0.156E+03 0.246E+02 0.148E+03 -.254E+01 -.121E+00 -.147E+01 -.970E-04 -.244E-03 -.125E-02
-.480E+02 -.549E+02 0.338E+02 0.450E+02 0.548E+02 -.378E+02 0.298E+01 0.127E+00 0.389E+01 0.145E-02 -.179E-03 -.790E-03
0.103E+01 -.709E+02 -.456E+02 -.360E+00 0.721E+02 0.476E+02 -.667E+00 -.121E+01 -.200E+01 0.118E-02 0.185E-03 -.109E-02
0.118E+03 0.205E+01 0.137E+02 -.120E+03 -.316E+01 -.129E+02 0.201E+01 0.111E+01 -.751E+00 0.369E-03 0.357E-03 -.732E-03
-.218E+02 0.787E+01 0.831E+02 0.255E+02 -.114E+02 -.795E+02 -.368E+01 0.347E+01 -.362E+01 0.595E-03 0.330E-03 -.433E-03
-.846E+02 -.708E+02 0.156E+03 0.862E+02 0.714E+02 -.158E+03 -.161E+01 -.612E+00 0.142E+01 0.119E-02 0.133E-03 -.546E-03
-.136E+03 -.558E+02 0.690E+02 0.139E+03 0.556E+02 -.691E+02 -.313E+01 0.178E+00 0.111E+00 0.106E-02 -.227E-03 -.715E-03
0.407E+02 -.238E+02 0.553E+02 -.413E+02 0.282E+02 -.578E+02 0.581E+00 -.440E+01 0.248E+01 -.111E-03 0.276E-03 -.372E-03
0.102E+02 -.263E+02 -.195E+02 -.109E+02 0.278E+02 0.195E+02 0.700E+00 -.151E+01 0.462E-01 -.151E-03 0.341E-04 -.144E-04
-.759E+02 0.735E+01 0.111E+03 0.759E+02 -.647E+01 -.112E+03 -.737E-01 -.875E+00 0.138E+01 0.137E-03 0.153E-03 0.195E-03
-.158E+02 -.261E+02 0.963E+02 0.135E+02 0.301E+02 -.979E+02 0.232E+01 -.400E+01 0.158E+01 0.464E-03 0.423E-03 0.316E-03
-.132E+03 0.538E+02 0.166E+03 0.133E+03 -.544E+02 -.169E+03 -.899E+00 0.599E+00 0.295E+01 0.297E-04 -.110E-03 0.258E-03
-.104E+03 0.535E+02 0.796E+02 0.105E+03 -.542E+02 -.803E+02 -.524E+00 0.724E+00 0.720E+00 -.537E-03 -.401E-03 0.239E-03
-.438E+02 -.323E+01 -.803E+02 0.440E+02 0.292E+01 0.811E+02 -.205E+00 0.319E+00 -.830E+00 -.710E-03 -.305E-03 0.146E-04
0.246E+02 -.378E+02 -.135E+03 -.262E+02 0.386E+02 0.138E+03 0.160E+01 -.883E+00 -.266E+01 -.503E-03 -.228E-03 -.744E-04
-.174E+02 0.206E+02 -.452E+02 0.197E+02 -.243E+02 0.463E+02 -.225E+01 0.361E+01 -.111E+01 -.106E-02 -.444E-03 -.276E-04
-.277E+02 0.704E+02 0.357E+02 0.302E+02 -.735E+02 -.334E+02 -.252E+01 0.303E+01 -.235E+01 -.872E-03 -.671E-03 0.727E-03
0.402E+02 -.329E+02 0.618E+02 -.434E+02 0.378E+02 -.641E+02 0.317E+01 -.488E+01 0.234E+01 -.136E-02 -.584E-03 0.827E-03
0.658E+02 0.829E+02 0.156E+03 -.664E+02 -.846E+02 -.157E+03 0.604E+00 0.163E+01 0.111E+01 -.134E-02 -.231E-03 0.132E-02
0.832E+02 0.478E+02 0.161E+03 -.842E+02 -.487E+02 -.162E+03 0.989E+00 0.840E+00 0.172E+01 -.116E-02 0.229E-03 0.131E-02
0.185E+02 0.141E+02 0.305E+02 -.142E+02 -.195E+02 -.291E+02 -.432E+01 0.549E+01 -.133E+01 -.139E-02 0.409E-03 0.817E-03
-.894E+01 -.110E+03 -.658E+02 0.925E+01 0.112E+03 0.670E+02 -.301E+00 -.190E+01 -.126E+01 -.170E-02 -.151E-03 0.154E-03
-.450E+02 -.956E+02 -.714E+02 0.460E+02 0.963E+02 0.727E+02 -.907E+00 -.691E+00 -.134E+01 -.155E-02 -.370E-03 0.357E-03
0.631E+02 -.373E+01 0.319E+02 -.672E+02 0.566E+01 -.383E+02 0.405E+01 -.193E+01 0.647E+01 0.164E-03 -.116E-03 0.143E-02
0.112E+03 -.475E+02 -.872E+02 -.114E+03 0.485E+02 0.891E+02 0.187E+01 -.987E+00 -.189E+01 0.108E-02 -.931E-04 0.976E-03
0.109E+03 -.732E+02 -.422E+02 -.110E+03 0.739E+02 0.419E+02 0.973E+00 -.690E+00 0.324E+00 0.898E-03 0.155E-03 -.411E-04
0.454E+02 -.437E+02 0.306E+02 -.467E+02 0.445E+02 -.324E+02 0.127E+01 -.838E+00 0.175E+01 0.271E-03 -.173E-03 -.763E-03
-.278E+02 0.443E+02 0.588E+02 0.275E+02 -.441E+02 -.598E+02 0.307E+00 -.218E+00 0.110E+01 -.522E-03 -.124E-03 -.559E-03
-.617E+02 0.709E+02 0.538E+02 0.627E+02 -.713E+02 -.550E+02 -.106E+01 0.447E+00 0.123E+01 -.629E-03 0.122E-04 0.713E-03
0.109E+03 0.516E+01 0.641E+02 -.114E+03 -.499E+01 -.656E+02 0.486E+01 -.167E+00 0.153E+01 0.390E-03 0.620E-06 -.809E-03
-.130E+03 0.351E+02 -.893E+01 0.139E+03 -.363E+02 0.786E+01 -.831E+01 0.117E+01 0.108E+01 0.603E-03 0.138E-03 0.124E-02
-.405E+02 0.386E+02 0.494E+02 0.423E+02 -.402E+02 -.524E+02 -.177E+01 0.159E+01 0.301E+01 -.110E-02 -.624E-03 -.733E-03
0.826E+02 -.724E+02 -.120E+03 -.837E+02 0.749E+02 0.124E+03 0.110E+01 -.250E+01 -.471E+01 -.155E-02 -.120E-02 -.620E-03
-.974E+02 -.137E+02 0.722E+02 0.101E+03 0.126E+02 -.745E+02 -.357E+01 0.107E+01 0.229E+01 0.128E-02 -.259E-03 0.239E-02
0.699E+02 0.170E+01 -.739E+02 -.682E+02 -.312E+01 0.759E+02 -.165E+01 0.142E+01 -.194E+01 0.108E-02 -.769E-04 -.231E-02
0.313E+02 0.628E+02 0.116E+03 -.331E+02 -.646E+02 -.120E+03 0.173E+01 0.175E+01 0.350E+01 -.143E-02 0.491E-03 0.803E-03
-.806E+00 0.213E+02 -.135E+03 0.125E+01 -.218E+02 0.141E+03 -.438E+00 0.486E+00 -.539E+01 0.693E-04 0.936E-03 -.915E-03
0.918E+01 0.879E+02 0.821E+02 -.120E+02 -.946E+02 -.843E+02 0.286E+01 0.669E+01 0.225E+01 0.443E-03 0.560E-03 -.135E-03
0.654E+02 -.289E+02 0.680E+02 -.664E+02 0.295E+02 -.698E+02 0.104E+01 -.652E+00 0.177E+01 -.150E-02 -.565E-03 0.590E-03
0.134E+03 0.961E+01 0.195E+02 -.159E+03 -.249E+02 0.107E+02 0.245E+02 0.153E+02 -.302E+02 0.506E-03 -.835E-03 0.110E-02
0.661E+02 0.173E+03 -.168E+03 -.859E+02 -.223E+03 0.181E+03 0.198E+02 0.497E+02 -.124E+02 0.502E-03 0.148E-02 -.110E-02
0.710E+02 -.186E+03 0.238E+03 -.815E+02 0.228E+03 -.273E+03 0.105E+02 -.413E+02 0.350E+02 0.137E-02 0.443E-03 -.234E-02
-.282E+02 0.286E+03 -.141E+03 0.373E+02 -.329E+03 0.176E+03 -.915E+01 0.434E+02 -.344E+02 0.818E-03 0.120E-02 0.172E-02
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.286E+02 -.141E+02 -.534E+02 0.731E+01 0.141E-02 -.835E-03 0.133E-03
-.644E+02 -.234E+02 0.106E+03 0.845E+02 0.356E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 0.163E-02 -.942E-03 -.213E-02
-.106E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.236E-02 0.558E-03 -.151E-02
0.160E+03 -.638E+02 0.176E+03 -.198E+03 0.805E+02 -.212E+03 0.381E+02 -.166E+02 0.362E+02 -.530E-03 -.473E-03 -.128E-02
-.117E+03 0.831E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.176E+02 -.324E+02 -.185E-02 0.637E-03 -.791E-03
0.181E+03 -.204E+03 -.987E+02 -.214E+03 0.248E+03 0.896E+02 0.329E+02 -.441E+02 0.914E+01 -.168E-02 -.758E-03 -.170E-02
-.156E+03 -.255E+02 -.143E+03 0.187E+03 0.178E+02 0.171E+03 -.311E+02 0.771E+01 -.280E+02 -.636E-03 0.129E-02 0.136E-02
-.222E+02 0.217E+03 0.110E+02 -.446E+01 -.263E+03 -.210E+02 0.267E+02 0.461E+02 0.101E+02 0.163E-03 -.852E-03 0.163E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.222E-02 0.743E-03 0.210E-02
0.347E+03 0.131E+03 0.843E+01 -.397E+03 -.152E+03 0.134E+01 0.501E+02 0.200E+02 -.978E+01 -.175E-02 -.160E-03 -.184E-02
-.254E+03 -.988E+02 -.263E+03 0.286E+03 0.103E+03 0.304E+03 -.315E+02 -.373E+01 -.409E+02 0.166E-02 -.496E-03 -.135E-02
-.213E+03 -.566E+02 -.192E+03 0.234E+03 0.829E+02 0.217E+03 -.209E+02 -.263E+02 -.247E+02 0.338E-02 -.117E-02 -.226E-02
0.242E+03 0.232E+03 0.157E+03 -.276E+03 -.276E+03 -.170E+03 0.337E+02 0.443E+02 0.131E+02 -.430E-03 0.117E-02 0.117E-02
-.112E+03 -.679E+02 0.194E+03 0.156E+03 0.932E+02 -.214E+03 -.440E+02 -.254E+02 0.199E+02 -.147E-02 -.138E-03 0.736E-03
0.219E+03 0.159E+03 0.162E+02 -.270E+03 -.178E+03 -.700E+01 0.506E+02 0.186E+02 -.922E+01 0.217E-02 0.206E-02 -.813E-03
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.381E+02 -.158E+02 -.224E-02 0.462E-04 -.176E-02
0.113E+03 -.962E+02 -.958E+02 -.121E+03 0.124E+03 0.129E+03 0.843E+01 -.275E+02 -.331E+02 -.707E-03 -.184E-04 0.110E-02
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.180E+03 0.258E+02 0.106E+02 -.453E+02 -.587E-03 0.499E-03 -.643E-03
-.228E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 0.123E-02 0.846E-03 0.847E-03
0.892E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.207E-02 -.768E-03 -.314E-03
-.119E+02 0.820E+02 0.273E+03 0.190E+02 -.816E+02 -.329E+03 -.706E+01 -.459E+00 0.559E+02 -.105E-02 -.139E-02 0.220E-02
-.106E+02 -.424E+02 0.233E+01 0.108E+02 0.479E+02 -.460E+01 -.224E+00 -.555E+01 0.227E+01 0.501E-03 -.683E-04 -.344E-03
-.429E+01 0.565E+02 -.477E+02 0.377E+01 -.618E+02 0.501E+02 0.521E+00 0.535E+01 -.244E+01 0.244E-03 0.345E-03 0.129E-05
-.423E+02 -.145E+02 0.543E+02 0.457E+02 0.160E+02 -.588E+02 -.341E+01 -.149E+01 0.455E+01 -.227E-03 -.144E-03 0.288E-03
-.245E+02 -.429E+02 0.189E+02 0.284E+02 0.473E+02 -.185E+02 -.383E+01 -.441E+01 -.461E+00 -.187E-03 -.182E-03 0.286E-03
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.363E+01 0.114E+01 -.436E+01 0.329E-03 0.401E-04 0.681E-04
0.566E+02 0.470E+02 -.285E+01 -.606E+02 -.513E+02 0.229E+01 0.394E+01 0.427E+01 0.569E+00 0.337E-03 0.204E-04 0.137E-03
-.351E+02 0.261E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.432E+01 0.180E+01 -.392E-03 -.932E-04 0.936E-04
-.641E+02 -.497E+01 -.105E+01 0.700E+02 0.517E+01 0.158E+01 -.585E+01 -.200E+00 -.522E+00 -.419E-03 -.233E-04 -.394E-04
0.293E+02 -.354E+02 -.112E+02 -.326E+02 0.396E+02 0.135E+02 0.336E+01 -.422E+01 -.225E+01 0.858E-04 -.177E-03 -.595E-04
0.444E+02 0.752E+00 0.175E+02 -.502E+02 -.156E+01 -.175E+02 0.579E+01 0.813E+00 0.203E-01 0.272E-03 -.241E-03 0.176E-03
0.402E+02 -.229E+02 0.238E+01 -.443E+02 0.263E+02 -.492E+01 0.417E+01 -.335E+01 0.254E+01 -.876E-04 0.100E-03 -.224E-03
-.240E+02 0.314E+02 -.248E+02 0.283E+02 -.346E+02 0.273E+02 -.428E+01 0.329E+01 -.250E+01 -.321E-03 0.152E-03 -.262E-03
-.271E+01 0.383E+02 -.613E+02 0.285E+01 -.428E+02 0.653E+02 -.140E+00 0.449E+01 -.398E+01 -.463E-04 -.842E-04 0.212E-03
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.599E+02 -.409E+01 0.246E+00 -.414E+01 0.198E-03 -.417E-03 0.255E-03
0.326E+02 -.253E+02 0.333E+02 -.329E+02 0.299E+02 -.370E+02 0.276E+00 -.469E+01 0.371E+01 -.258E-03 0.467E-06 -.448E-03
0.409E+02 -.273E+02 0.348E+02 -.453E+02 0.279E+02 -.388E+02 0.439E+01 -.595E+00 0.391E+01 -.359E-03 -.665E-04 -.328E-03
-.564E+02 0.218E+01 0.157E+02 0.607E+02 -.355E+01 -.194E+02 -.434E+01 0.137E+01 0.369E+01 0.752E-03 -.166E-03 -.327E-03
-.714E+02 -.897E+01 -.119E+02 0.770E+02 0.917E+01 0.136E+02 -.561E+01 -.197E+00 -.167E+01 0.628E-03 -.216E-03 0.215E-03
0.457E+02 -.284E+02 -.236E+02 -.500E+02 0.300E+02 0.272E+02 0.432E+01 -.155E+01 -.358E+01 -.291E-03 -.442E-04 0.350E-03
0.753E+02 -.216E+01 0.934E+01 -.809E+02 0.178E+01 -.110E+02 0.560E+01 0.381E+00 0.167E+01 -.408E-03 -.762E-04 0.191E-03
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.253E+00 0.411E-03 -.449E-04 0.764E-04
0.486E+02 0.327E+02 -.597E+01 -.533E+02 -.364E+02 0.619E+01 0.469E+01 0.361E+01 -.218E+00 -.203E-05 -.997E-04 -.357E-04
0.659E+02 0.176E+02 0.128E+02 -.700E+02 -.198E+02 -.166E+02 0.417E+01 0.216E+01 0.375E+01 -.462E-03 0.880E-04 -.283E-03
0.657E+02 0.125E+02 -.860E+01 -.712E+02 -.128E+02 0.101E+02 0.556E+01 0.240E+00 -.156E+01 -.396E-03 0.128E-03 0.768E-04
-.623E+02 -.322E+02 -.495E+02 0.664E+02 0.339E+02 0.533E+02 -.404E+01 -.167E+01 -.383E+01 0.304E-03 0.254E-03 0.132E-03
-.711E+02 -.845E+01 -.315E+02 0.769E+02 0.821E+01 0.302E+02 -.576E+01 0.235E+00 0.135E+01 0.488E-03 0.807E-04 -.270E-03
0.115E+02 -.704E+01 0.423E+02 -.108E+02 0.735E+01 -.482E+02 -.760E+00 -.307E+00 0.588E+01 -.303E-03 0.153E-03 0.111E-03
0.484E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.282E+01 0.333E+01 -.223E-03 0.112E-03 0.210E-03
-.176E+01 0.146E+02 -.595E+02 0.130E+01 -.143E+02 0.652E+02 0.462E+00 -.226E+00 -.569E+01 -.272E-03 0.922E-04 0.110E-03
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.266E+01 -.319E+01 -.981E-04 0.646E-04 0.240E-03
-.407E+02 -.253E+02 -.972E+01 0.454E+02 0.289E+02 0.982E+01 -.473E+01 -.359E+01 -.105E+00 -.357E-03 0.409E-06 -.108E-04
0.557E+02 0.323E+02 0.182E+02 -.606E+02 -.357E+02 -.183E+02 0.486E+01 0.338E+01 0.105E+00 0.182E-03 0.799E-04 -.187E-03
0.415E+02 0.312E+02 0.386E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.445E+01 0.243E+01 0.423E-03 0.192E-03 -.134E-03
0.478E+02 0.295E+02 0.113E+02 -.537E+02 -.296E+02 -.121E+02 0.589E+01 0.320E-01 0.825E+00 0.621E-03 -.959E-04 -.308E-03
-.456E+02 -.332E+02 -.476E+02 0.484E+02 0.375E+02 0.504E+02 -.283E+01 -.426E+01 -.279E+01 0.791E-04 -.249E-03 -.416E-03
-.680E+02 -.696E+01 -.523E+02 0.738E+02 0.630E+01 0.539E+02 -.576E+01 0.664E+00 -.155E+01 -.251E-03 -.351E-04 -.309E-03
0.642E+01 -.260E+02 -.576E+02 -.813E+01 0.277E+02 0.628E+02 0.171E+01 -.166E+01 -.517E+01 0.249E-03 0.185E-03 -.311E-03
0.734E+02 0.116E+02 -.126E-01 -.792E+02 -.124E+02 0.115E+01 0.574E+01 0.805E+00 -.113E+01 -.167E-04 0.138E-03 -.233E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.295E+02 -.705E+02 -.153E+01 -.248E+01 0.515E+01 0.326E-03 0.416E-04 -.464E-04
-.419E+02 -.184E+02 0.142E+02 0.477E+02 0.195E+02 -.152E+02 -.576E+01 -.110E+01 0.982E+00 0.197E-03 -.635E-04 -.156E-03
-.409E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.686E+02 -.234E+01 0.135E+01 0.524E+01 0.822E-04 0.386E-05 0.134E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 -.170E-03 -.646E-04 -.939E-04
0.229E+02 0.498E+02 0.549E+02 -.230E+02 -.548E+02 -.579E+02 0.558E-01 0.503E+01 0.301E+01 -.326E-03 -.985E-04 0.279E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.661E+02 0.353E+01 0.634E+00 0.463E+01 -.227E-03 -.267E-04 0.230E-03
-.200E+00 -.461E+02 -.372E+02 0.979E-01 0.512E+02 0.401E+02 0.103E+00 -.506E+01 -.295E+01 -.361E-03 -.577E-04 0.884E-04
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.502E+00 -.476E+01 -.274E-03 -.648E-04 0.120E-03
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.500E+02 0.210E+01 -.136E+01 -.534E+01 0.209E-03 0.115E-03 0.246E-03
0.442E+02 -.292E+02 -.178E+02 -.491E+02 0.323E+02 0.183E+02 0.484E+01 -.308E+01 -.427E+00 0.151E-03 0.196E-03 0.704E-05
-.145E+02 0.259E+02 0.249E+02 0.167E+02 -.274E+02 -.300E+02 -.222E+01 0.150E+01 0.507E+01 -.185E-03 -.623E-04 -.294E-03
-.402E+02 0.356E+02 0.209E+02 0.451E+02 -.386E+02 -.214E+02 -.496E+01 0.291E+01 0.475E+00 -.376E-03 0.371E-04 0.121E-03
0.565E+02 0.247E+01 0.317E+02 -.621E+02 -.431E+01 -.360E+02 0.560E+01 0.183E+01 0.430E+01 -.809E-04 0.236E-04 -.228E-03
0.969E+01 -.183E+02 0.179E+02 -.126E+02 0.201E+02 -.228E+02 0.290E+01 -.182E+01 0.484E+01 0.105E-03 -.674E-04 -.273E-03
-----------------------------------------------------------------------------------------------
0.842E+01 0.478E+01 0.608E+02 0.801E-12 0.174E-12 -.309E-12 -.843E+01 -.482E+01 -.607E+02 -.124E-02 -.422E-02 -.851E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66769 5.99216 11.87138 0.001627 0.001836 0.003087
0.29853 6.68914 12.46796 0.003044 0.003798 0.005307
0.38626 7.96405 11.88978 0.001458 -0.009820 0.008783
12.84242 8.08079 10.85983 0.002581 -0.000487 -0.000030
1.31262 8.90515 12.32533 -0.004548 0.010421 -0.009312
2.12756 8.48862 13.37176 -0.000229 -0.006861 0.002105
2.05326 7.20498 0.46078 -0.006343 0.001537 -0.005746
1.14253 6.25449 0.01436 -0.001438 -0.012758 0.008982
2.90863 7.17197 1.67539 0.001211 0.007338 0.005098
3.02631 9.31680 0.74115 0.000780 -0.000288 0.005395
3.67611 9.06606 3.10749 -0.003487 0.007844 0.004944
4.61246 10.08840 3.25053 -0.002035 0.004774 -0.000922
4.69826 10.80017 4.44867 -0.000906 -0.000512 0.000044
3.84290 10.46887 5.49757 0.002569 0.001226 -0.000855
2.91198 9.43111 5.36345 0.001438 -0.002502 -0.009305
2.82947 8.73082 4.17356 0.000989 0.007692 0.000397
4.49037 12.26997 7.01610 -0.006105 0.018272 0.014000
5.87877 12.37246 7.04766 -0.000354 -0.005565 -0.001345
6.46030 0.03126 7.62162 0.008153 0.006646 0.006192
5.65203 1.03971 8.14955 -0.001246 -0.014337 -0.009083
4.25922 0.94470 8.07270 -0.004813 -0.000607 0.001850
3.68450 13.29360 7.50255 0.004911 0.001780 -0.000698
7.21546 2.06198 9.84160 -0.009838 -0.004347 -0.005546
7.33479 3.43178 10.41333 0.004631 0.001932 0.011504
6.37256 4.24566 9.80751 -0.002621 0.007292 -0.000590
5.68223 3.44989 8.76959 0.001354 -0.005807 0.000254
6.16854 5.57569 10.16239 0.009386 0.011541 0.008212
7.04530 6.05948 11.12614 0.001759 0.003753 -0.006837
8.02664 5.25292 11.70788 0.006533 -0.001298 0.002143
8.19618 3.90873 11.39565 -0.000381 -0.006380 -0.003097
8.88302 6.10569 12.55992 0.015837 0.004488 0.014473
7.24028 7.45305 11.61105 0.004698 0.013618 -0.000628
9.30948 8.56304 12.55429 0.004877 0.010033 -0.010359
10.31587 8.50273 0.05449 0.008175 0.006131 0.001789
11.30820 9.47432 0.08248 -0.007702 -0.001947 -0.004280
11.27954 10.53060 12.64624 0.001854 -0.018046 0.002110
10.24155 10.63632 11.72059 -0.001460 -0.000157 -0.007193
9.25899 9.65210 11.66890 0.002870 -0.000322 -0.005403
12.64344 11.96977 0.42311 -0.009158 0.005533 0.006729
0.44531 12.10343 0.79833 -0.007439 -0.012833 -0.019322
0.76396 12.50201 2.10228 0.009642 0.000791 0.014223
13.27319 12.80123 2.99651 -0.007845 -0.006062 -0.018439
11.93919 12.77602 2.56684 0.001394 -0.002742 -0.006913
11.62001 12.34763 1.29485 0.008282 -0.008043 -0.012492
12.61902 12.31924 5.28960 0.004575 -0.003508 -0.008293
12.67460 13.03342 6.57022 -0.006861 -0.007131 0.010189
0.19250 0.48038 6.50615 0.012984 0.004614 -0.006123
0.67535 0.53331 5.08190 0.001755 -0.010516 -0.020250
0.61344 1.16908 7.64076 0.004228 -0.002509 0.001716
13.38288 0.96477 8.79016 0.009585 -0.007904 0.008429
12.21803 0.20264 8.76528 -0.002404 -0.007530 -0.001173
11.85071 12.89325 7.67532 0.010552 -0.001762 -0.010508
11.52178 0.30949 10.05907 -0.009244 -0.001717 0.002567
0.04737 1.49146 10.20422 -0.021547 -0.006703 0.006173
11.98407 1.47433 12.21704 -0.017134 0.005472 0.023268
10.63376 1.48721 12.61480 -0.009503 -0.000934 -0.013197
10.26804 1.93184 0.41339 -0.008578 0.011559 0.018451
11.23739 2.39804 1.30325 -0.000962 -0.003681 -0.007650
12.58328 2.36361 0.92959 -0.013295 0.005321 0.002872
12.95628 1.89392 13.14406 0.006002 -0.000062 -0.014332
9.83457 3.38752 3.06192 -0.003652 0.007333 0.004511
8.88394 4.03021 2.26128 -0.013237 0.008229 0.000763
7.81467 4.70897 2.85460 0.004354 -0.003541 -0.012157
7.68283 4.75154 4.24139 0.001333 0.001944 -0.004509
8.63020 4.09244 5.03842 0.002212 -0.001268 -0.003642
9.69307 3.41026 4.45783 -0.004338 0.002702 0.014022
5.44023 5.37587 5.40508 0.030840 0.031320 0.005365
5.16310 6.51789 6.35212 -0.006942 0.002719 0.009926
6.27249 7.37169 6.34500 0.012323 -0.002491 -0.001965
7.22004 6.88255 5.31917 -0.013136 -0.007645 -0.001996
6.41734 8.45120 7.21363 -0.004371 0.013347 0.014734
5.34674 8.66013 8.07229 0.001585 -0.004088 -0.010645
4.19247 7.87542 8.02961 -0.014773 0.003537 0.000295
4.06900 6.77212 7.18133 0.001938 -0.009000 -0.010199
3.18734 8.49988 8.93843 -0.002055 -0.001870 0.002875
5.14666 9.75976 9.04749 -0.017917 0.010049 0.008365
3.07710 10.78957 10.01357 -0.005480 0.009134 -0.002307
1.71210 10.94219 9.74447 -0.006882 0.001888 -0.010070
1.04136 12.11084 10.09654 0.002788 0.009029 -0.003923
1.74140 13.19345 10.63663 -0.010374 -0.003164 -0.001053
3.07222 12.99854 11.02300 -0.000188 -0.007796 -0.007872
3.73135 11.80176 10.73789 0.001423 -0.003984 -0.007038
1.49507 3.64345 10.05538 -0.018605 0.007074 -0.026896
0.09401 3.06651 10.20746 0.005686 0.003928 -0.011723
12.63669 3.59457 9.21922 0.013245 0.007280 -0.009523
13.03333 4.31085 8.14126 0.007235 -0.008003 0.005788
0.90548 4.53356 7.86333 -0.020608 -0.002390 -0.003690
1.86097 4.18723 8.75600 0.015407 -0.006359 -0.006276
11.13760 5.87169 7.93087 0.010315 -0.004700 -0.002270
10.92681 6.99697 7.01420 0.001207 0.002385 0.002472
11.57350 6.71327 5.80223 -0.000514 0.006142 0.000801
12.36579 5.47131 5.99089 0.002752 -0.004643 -0.005042
11.44672 7.53926 4.68765 -0.004837 0.006465 -0.007042
10.68459 8.68424 4.90119 -0.004471 -0.008916 0.001821
10.16009 9.01473 6.15266 -0.004055 0.001213 0.002245
10.23973 8.17799 7.25381 -0.006356 -0.003260 0.009213
9.38128 10.26240 6.02875 -0.006755 0.003653 -0.012316
10.15078 9.66851 3.92235 -0.005450 0.002707 0.017019
8.65896 11.69521 4.14555 -0.000832 0.005970 0.003525
7.86107 11.58255 3.00237 -0.003141 0.003623 0.001771
7.06392 12.65278 2.59305 0.004924 -0.003570 0.003882
7.06538 0.36985 3.33910 -0.004001 -0.001771 -0.003598
7.90745 0.49612 4.44958 0.005501 -0.000568 0.005317
8.70394 12.90722 4.84738 0.000477 -0.004674 0.002841
5.61039 1.72822 1.94570 0.009641 -0.005916 -0.009180
4.42017 2.45429 2.05081 0.007320 -0.004260 0.000648
3.77765 2.86492 0.88527 -0.003878 0.001919 0.000139
4.30212 2.54795 13.09917 0.002540 -0.005079 0.012123
5.48826 1.81859 13.01829 -0.005730 -0.001580 0.005843
6.16120 1.41586 0.70053 -0.008163 0.001751 0.006236
12.12819 6.88565 10.95567 0.006154 0.002545 0.004808
3.41040 8.49006 1.83320 -0.002770 0.003611 0.005710
6.21519 2.14948 8.83615 0.009294 -0.011761 0.010158
8.44609 7.44388 12.36017 0.009464 0.004390 -0.003366
13.45354 13.01499 4.39488 0.005404 0.002630 0.003899
12.34633 1.05337 10.90321 0.022359 0.011506 0.008509
6.75479 5.62829 4.89964 0.009292 -0.004769 -0.006153
3.78619 9.66768 9.47785 0.003084 0.010067 0.000927
12.11223 5.04116 7.33811 0.000750 0.002912 0.006869
9.35852 10.57846 4.66568 -0.004829 0.002298 0.005331
3.80704 11.09606 6.71860 0.010824 0.010545 -0.013574
12.24017 4.87120 12.11641 0.009949 0.000017 0.010673
12.59827 8.98626 10.07456 0.015056 -0.007972 0.009702
3.11192 6.24087 2.43920 -0.008256 -0.006569 0.006980
3.33548 10.48952 0.60175 -0.007602 0.005285 -0.007641
12.31344 11.47152 12.63905 0.005737 0.004186 0.019664
7.80052 1.04723 10.17936 -0.014066 0.021438 -0.004490
4.82353 3.82613 7.98309 0.000750 0.005889 0.016765
9.80379 5.74347 13.27523 -0.017736 0.004761 -0.019597
6.52600 8.42270 11.40330 0.029440 -0.011048 -0.001377
10.98538 2.77569 2.61541 -0.005681 0.001689 -0.022604
12.00710 11.28719 5.04745 0.001015 0.018278 0.004061
1.50642 1.26779 4.57960 -0.010894 -0.013039 0.011252
10.41078 13.31963 10.30830 0.006195 0.004096 -0.007531
2.25820 3.71514 11.02468 0.021986 -0.009624 0.010707
1.23409 1.01019 10.84236 0.003453 -0.024900 0.000515
4.73950 4.42931 5.11509 -0.002916 -0.024208 -0.013014
8.21601 7.44220 4.88132 -0.004135 -0.004700 0.014681
2.04829 8.09931 9.15003 0.013125 -0.004908 -0.009825
5.95851 10.59887 9.39163 -0.020981 -0.013176 -0.009547
6.23320 1.43982 3.14803 0.002251 -0.003918 -0.005939
10.58251 5.66194 9.00819 0.016430 0.008127 -0.000293
13.11719 4.90864 5.21380 -0.011011 0.010462 0.005744
8.82328 10.87883 6.93316 -0.004411 -0.006220 0.001125
10.29338 9.68782 2.71485 0.001388 0.005402 -0.009254
1.35547 9.91267 11.91724 0.000652 -0.003321 0.001851
1.04770 5.26735 0.46766 0.000628 0.001554 0.004223
5.25095 10.35870 2.41243 -0.000273 -0.002098 -0.011612
5.40835 11.61931 4.54508 0.009553 -0.000302 -0.006565
2.23272 9.21414 6.18802 -0.004045 0.001504 0.009266
2.08742 7.94172 4.05810 -0.015908 -0.007923 -0.000190
6.52268 11.56688 6.70106 -0.001112 0.006827 0.001845
7.54387 0.08768 7.70739 0.011254 -0.000569 0.007538
3.63395 1.72637 8.49746 0.001298 0.004803 0.005396
2.60693 13.15181 7.49514 -0.011365 0.005479 0.001072
5.40419 6.19316 9.69384 -0.000955 0.012160 -0.007166
8.97610 3.30059 11.85390 0.000439 -0.002573 0.006267
10.33952 7.69391 0.77673 -0.004762 -0.000959 -0.004758
12.08512 9.42814 0.84403 -0.001393 -0.005134 0.005036
10.19739 11.48544 11.04107 0.005146 -0.004333 -0.000717
8.45479 9.74300 10.93986 0.001394 0.001253 -0.014129
1.24406 11.84604 0.10296 0.000675 -0.005631 -0.005356
1.80613 12.53629 2.42032 0.013527 -0.001489 -0.001822
11.14143 13.06713 3.24905 -0.007813 0.007187 0.007163
10.58069 12.27808 0.97861 -0.014814 0.000932 -0.002989
1.47758 1.83060 7.61069 0.015839 0.002114 -0.003685
10.98647 12.22762 7.70507 -0.007754 -0.003091 0.004424
9.86593 1.11527 11.93869 0.009228 -0.003139 -0.002019
9.22010 1.89206 0.70927 -0.005072 -0.003275 -0.010704
13.34342 2.68155 1.64449 -0.000278 0.004099 0.014829
0.47571 1.85604 12.88839 0.019296 -0.000888 0.009804
9.01443 4.06865 1.18280 -0.009562 0.003964 0.008641
7.09732 5.24134 2.22850 -0.007731 0.004679 -0.001440
8.54146 4.13894 6.12619 -0.000656 -0.000976 0.003210
10.44293 2.90736 5.07072 -0.002435 0.005098 -0.001341
7.29227 9.10095 7.22429 0.002240 0.003804 -0.003721
3.17326 6.15528 7.16311 -0.005209 -0.008093 -0.005441
1.13609 10.14133 9.28845 0.001781 -0.009357 -0.005983
13.51005 12.13392 9.93741 -0.017782 -0.009033 -0.011124
3.60299 0.32904 11.53809 -0.009593 0.004256 0.000878
4.77118 11.68389 11.02963 0.008934 0.006950 0.003354
13.29977 3.36731 11.21647 0.001354 -0.002497 0.005720
11.58042 3.42766 9.42257 -0.021035 -0.004389 0.008858
1.17952 5.01078 6.92196 -0.003436 0.000880 0.001405
2.91391 4.40156 8.57693 0.005737 -0.005201 -0.007127
11.88337 7.29113 3.71960 -0.005609 0.000611 -0.000706
9.78760 8.42216 8.21549 -0.001345 -0.001435 0.000439
7.83924 10.64484 2.44770 -0.002481 -0.004300 0.001100
6.40791 12.53670 1.73170 -0.000315 -0.003326 -0.004112
7.89431 1.43241 5.00399 0.000596 -0.000724 -0.003149
9.33672 13.00312 5.72725 0.002766 0.003358 0.009857
4.02976 2.70202 3.03889 0.009036 -0.000957 0.006242
2.85675 3.44484 0.96223 -0.001280 0.007743 0.011124
5.90748 1.54341 12.05038 0.001393 -0.003450 -0.004352
7.09914 0.86859 0.62234 0.014870 -0.010334 -0.002655
11.34199 6.63449 10.34791 0.003143 -0.003818 0.000595
3.78185 2.87314 12.19974 -0.001440 -0.004338 0.009877
-----------------------------------------------------------------------------------
total drift: -0.015814 -0.041632 0.058204
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6091562371 eV
energy without entropy= -1428.6578232897 energy(sigma->0) = -1428.62537859
d Force = 0.7595404E-06[ 0.108E-05, 0.439E-06] d Energy = 0.1775639E-05-0.102E-05
d Force = 0.2502769E-01[ 0.250E-01, 0.250E-01] d Ewald = 0.2502786E-01-0.174E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2809955E-03 (-0.1541693E-01)
number of electron 691.9999999 magnetization
augmentation part 29.5019688 magnetization
free energy = -0.142860943742E+04 energy without entropy= -0.142865814137E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2982967E-03 (-0.3659817E-03)
number of electron 691.9999999 magnetization
augmentation part 29.5015053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9441
0.9441
free energy = -0.142860973571E+04 energy without entropy= -0.142865846293E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1636821E-04 (-0.1017553E-04)
number of electron 691.9999999 magnetization
augmentation part 29.5015036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
1.0283 1.8094
free energy = -0.142860971935E+04 energy without entropy= -0.142865841796E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2825094E-05 (-0.3126465E-05)
number of electron 691.9999999 magnetization
augmentation part 29.5015036 magnetization
free energy = -0.142860971652E+04 energy without entropy= -0.142865841500E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1579 2 -55.2440 3 -55.2623 4 -57.1808 5 -55.1045
6 -55.3088 7 -55.3252 8 -55.2088 9 -57.2459 10 -57.2654
11 -55.3609 12 -54.4433 13 -54.3233 14 -55.8737 15 -54.3774
16 -54.4923 17 -55.6906 18 -54.2726 19 -54.3669 20 -55.4151
21 -54.4206 22 -54.2601 23 -57.4358 24 -55.5441 25 -55.5400
26 -57.4762 27 -55.4432 28 -55.5513 29 -55.5145 30 -55.3637
31 -57.4087 32 -57.4618 33 -55.3337 34 -54.1356 35 -54.0849
36 -55.4446 37 -53.8974 38 -54.1576 39 -55.5902 40 -54.1590
41 -54.3214 42 -55.2691 43 -54.2811 44 -54.1380 45 -57.3189
46 -55.3454 47 -55.4274 48 -57.3134 49 -55.2950 50 -55.4997
51 -55.2678 52 -55.2133 53 -56.9552 54 -57.5140 55 -55.3875
56 -54.2197 57 -54.3060 58 -55.7172 59 -54.1946 60 -54.2865
61 -55.9991 62 -54.4039 63 -54.5796 64 -55.4271 65 -54.6839
66 -54.5274 67 -57.2387 68 -55.4083 69 -55.4075 70 -57.2961
71 -55.2480 72 -55.3538 73 -55.3979 74 -55.3281 75 -57.3367
76 -57.1929 77 -55.3294 78 -54.1889 79 -54.2400 80 -55.7680
81 -54.1559 82 -54.2044 83 -56.4609 84 -55.0436 85 -55.0377
86 -56.0550 87 -55.1972 88 -54.6382 89 -57.8797 90 -55.6106
91 -55.6166 92 -57.7281 93 -55.4248 94 -55.4522 95 -55.4339
96 -55.4116 97 -57.3574 98 -57.3044 99 -55.4620 100 -54.5567
101 -54.4433 102 -55.8745 103 -54.3267 104 -54.5327 105 -55.4760
106 -53.8046 107 -53.8629 108 -53.6705 109 -53.9947 110 -54.0582
111 -70.2848 112 -70.6194 113 -70.9147 114 -70.8740 115 -70.6968
116 -70.5772 117 -70.6084 118 -70.7049 119 -71.1959 120 -70.8050
121 -77.2685 122 -75.8493 123 -75.8247 124 -75.9461 125 -76.0011
126 -76.8703 127 -76.1105 128 -76.1953 129 -76.1518 130 -76.1661
131 -77.3154 132 -76.0985 133 -75.9516 134 -75.5376 135 -75.7604
136 -77.2016 137 -75.8652 138 -76.0294 139 -76.0209 140 -75.9021
141 -77.1370 142 -76.6983 143 -76.4513 144 -76.0704 145 -75.9916
146 -37.9632 147 -38.1135 148 -37.6253 149 -37.6370 150 -37.7605
151 -37.7705 152 -37.4958 153 -37.5152 154 -37.7545 155 -37.6573
156 -38.4149 157 -38.2263 158 -37.2899 159 -37.4199 160 -36.9673
161 -37.2914 162 -37.3500 163 -37.4360 164 -37.5925 165 -37.4499
166 -38.2997 167 -38.1306 168 -37.2610 169 -37.7283 170 -37.4233
171 -37.4515 172 -37.6323 173 -37.7338 174 -38.0420 175 -37.8787
176 -38.1816 177 -38.2709 178 -37.2850 179 -37.6858 180 -37.3832
181 -37.2158 182 -37.8815 183 -38.1157 184 -38.1942 185 -37.7582
186 -38.3384 187 -38.3728 188 -37.7108 189 -37.7536 190 -37.6080
191 -37.8210 192 -36.8954 193 -37.0510 194 -37.3519 195 -37.5841
196 -39.8675 197 -36.8314
E-fermi : -0.4038 XC(G=0): -7.3481 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9880 2.00000
2 -22.6639 2.00000
3 -22.6597 2.00000
4 -22.6263 2.00000
5 -22.6180 2.00000
6 -22.5785 2.00000
7 -22.5506 2.00000
8 -22.5336 2.00000
9 -22.4683 2.00000
10 -22.4455 2.00000
11 -22.3982 2.00000
12 -22.3948 2.00000
13 -22.3552 2.00000
14 -22.2791 2.00000
15 -22.2308 2.00000
16 -22.1081 2.00000
17 -22.0954 2.00000
18 -21.9792 2.00000
19 -21.9379 2.00000
20 -21.8931 2.00000
21 -21.8917 2.00000
22 -21.8643 2.00000
23 -21.8011 2.00000
24 -21.7474 2.00000
25 -21.4884 2.00000
26 -20.2749 2.00000
27 -19.9492 2.00000
28 -19.8820 2.00000
29 -19.8701 2.00000
30 -19.7736 2.00000
31 -19.7349 2.00000
32 -19.7260 2.00000
33 -19.6920 2.00000
34 -19.6487 2.00000
35 -19.3885 2.00000
36 -18.1634 2.00000
37 -18.1021 2.00000
38 -17.9777 2.00000
39 -17.9324 2.00000
40 -17.7502 2.00000
41 -17.2835 2.00000
42 -17.1337 2.00000
43 -17.1159 2.00000
44 -16.9769 2.00000
45 -16.9043 2.00000
46 -16.8465 2.00000
47 -16.7681 2.00000
48 -16.6914 2.00000
49 -16.5926 2.00000
50 -16.4048 2.00000
51 -16.0224 2.00000
52 -15.9546 2.00000
53 -15.8620 2.00000
54 -15.7555 2.00000
55 -15.6232 2.00000
56 -15.3654 2.00000
57 -15.2738 2.00000
58 -15.2539 2.00000
59 -15.0701 2.00000
60 -15.0068 2.00000
61 -14.9909 2.00000
62 -14.7831 2.00000
63 -14.7524 2.00000
64 -14.7229 2.00000
65 -14.4248 2.00000
66 -14.3345 2.00000
67 -14.2935 2.00000
68 -14.2210 2.00000
69 -14.1981 2.00000
70 -14.1767 2.00000
71 -14.0869 2.00000
72 -14.0314 2.00000
73 -13.9897 2.00000
74 -13.9724 2.00000
75 -13.9273 2.00000
76 -13.8688 2.00000
77 -13.7155 2.00000
78 -13.6455 2.00000
79 -13.4944 2.00000
80 -13.3895 2.00000
81 -13.0459 2.00000
82 -12.9225 2.00000
83 -12.8847 2.00000
84 -12.7868 2.00000
85 -12.6648 2.00000
86 -12.5646 2.00000
87 -12.5512 2.00000
88 -12.5091 2.00000
89 -12.4520 2.00000
90 -12.2923 2.00000
91 -12.1733 2.00000
92 -12.0015 2.00000
93 -11.9655 2.00000
94 -11.7419 2.00000
95 -11.7016 2.00000
96 -11.6210 2.00000
97 -11.4609 2.00000
98 -11.4505 2.00000
99 -11.3256 2.00000
100 -11.2076 2.00000
101 -11.1707 2.00000
102 -11.0727 2.00000
103 -11.0418 2.00000
104 -10.9933 2.00000
105 -10.9752 2.00000
106 -10.8990 2.00000
107 -10.8359 2.00000
108 -10.6916 2.00000
109 -10.6515 2.00000
110 -10.5736 2.00000
111 -10.5464 2.00000
112 -10.5317 2.00000
113 -10.4242 2.00000
114 -10.3798 2.00000
115 -10.3372 2.00000
116 -10.2699 2.00000
117 -10.2670 2.00000
118 -10.2025 2.00000
119 -10.1859 2.00000
120 -10.1047 2.00000
121 -10.0568 2.00000
122 -10.0069 2.00000
123 -9.9221 2.00000
124 -9.8027 2.00000
125 -9.7157 2.00000
126 -9.5739 2.00000
127 -9.4750 2.00000
128 -9.4233 2.00000
129 -9.3325 2.00000
130 -9.2216 2.00000
131 -9.1773 2.00000
132 -9.1178 2.00000
133 -9.0982 2.00000
134 -9.0437 2.00000
135 -8.9491 2.00000
136 -8.8608 2.00000
137 -8.8168 2.00000
138 -8.8007 2.00000
139 -8.7885 2.00000
140 -8.7077 2.00000
141 -8.6975 2.00000
142 -8.4658 2.00000
143 -8.4029 2.00000
144 -8.3465 2.00000
145 -8.2841 2.00000
146 -8.1412 2.00000
147 -8.1063 2.00000
148 -8.0805 2.00000
149 -8.0099 2.00000
150 -7.9043 2.00000
151 -7.8602 2.00000
152 -7.8412 2.00000
153 -7.7959 2.00000
154 -7.7834 2.00000
155 -7.7106 2.00000
156 -7.6684 2.00000
157 -7.6229 2.00000
158 -7.5711 2.00000
159 -7.5260 2.00000
160 -7.4214 2.00000
161 -7.3896 2.00000
162 -7.3437 2.00000
163 -7.2950 2.00000
164 -7.2148 2.00000
165 -7.1944 2.00000
166 -7.1585 2.00000
167 -7.1395 2.00000
168 -7.1236 2.00000
169 -7.1151 2.00000
170 -7.0995 2.00000
171 -7.0556 2.00000
172 -7.0322 2.00000
173 -7.0237 2.00000
174 -7.0037 2.00000
175 -6.9625 2.00000
176 -6.9351 2.00000
177 -6.9134 2.00000
178 -6.8887 2.00000
179 -6.8553 2.00000
180 -6.8218 2.00000
181 -6.8125 2.00000
182 -6.7960 2.00000
183 -6.7481 2.00000
184 -6.7404 2.00000
185 -6.6909 2.00000
186 -6.6851 2.00000
187 -6.6621 2.00000
188 -6.6370 2.00000
189 -6.5885 2.00000
190 -6.5729 2.00000
191 -6.5253 2.00000
192 -6.4786 2.00000
193 -6.4600 2.00000
194 -6.4394 2.00000
195 -6.3986 2.00000
196 -6.3822 2.00000
197 -6.3778 2.00000
198 -6.3555 2.00000
199 -6.3361 2.00000
200 -6.2950 2.00000
201 -6.2712 2.00000
202 -6.2290 2.00000
203 -6.1972 2.00000
204 -6.1839 2.00000
205 -6.1463 2.00000
206 -6.1273 2.00000
207 -6.1046 2.00000
208 -6.0996 2.00000
209 -6.0523 2.00000
210 -6.0259 2.00000
211 -6.0069 2.00000
212 -5.9938 2.00000
213 -5.9519 2.00000
214 -5.9456 2.00000
215 -5.9206 2.00000
216 -5.9050 2.00000
217 -5.8918 2.00000
218 -5.8703 2.00000
219 -5.8517 2.00000
220 -5.8276 2.00000
221 -5.8013 2.00000
222 -5.7692 2.00000
223 -5.7574 2.00000
224 -5.7129 2.00000
225 -5.6937 2.00000
226 -5.6840 2.00000
227 -5.6400 2.00000
228 -5.6194 2.00000
229 -5.5764 2.00000
230 -5.5531 2.00000
231 -5.5332 2.00000
232 -5.5207 2.00000
233 -5.5178 2.00000
234 -5.4627 2.00000
235 -5.4506 2.00000
236 -5.4000 2.00000
237 -5.3793 2.00000
238 -5.3574 2.00000
239 -5.3286 2.00000
240 -5.3098 2.00000
241 -5.2849 2.00000
242 -5.2564 2.00000
243 -5.2407 2.00000
244 -5.2135 2.00000
245 -5.1891 2.00000
246 -5.1793 2.00000
247 -5.1188 2.00000
248 -5.1037 2.00000
249 -5.0959 2.00000
250 -5.0788 2.00000
251 -5.0565 2.00000
252 -5.0137 2.00000
253 -4.9808 2.00000
254 -4.9666 2.00000
255 -4.9393 2.00000
256 -4.9197 2.00000
257 -4.8528 2.00000
258 -4.8419 2.00000
259 -4.8187 2.00000
260 -4.7850 2.00000
261 -4.7715 2.00000
262 -4.7387 2.00000
263 -4.6948 2.00000
264 -4.6445 2.00000
265 -4.6290 2.00000
266 -4.5627 2.00000
267 -4.4919 2.00000
268 -4.4013 2.00000
269 -4.3422 2.00000
270 -4.3175 2.00000
271 -4.2934 2.00000
272 -4.1487 2.00000
273 -4.1457 2.00000
274 -4.1118 2.00000
275 -4.0816 2.00000
276 -3.9944 2.00000
277 -3.9929 2.00000
278 -3.8709 2.00000
279 -3.8161 2.00000
280 -3.7140 2.00000
281 -3.6070 2.00000
282 -3.5656 2.00000
283 -3.4521 2.00000
284 -3.4444 2.00000
285 -3.4272 2.00000
286 -3.4073 2.00000
287 -3.2713 2.00000
288 -3.1365 2.00000
289 -3.0668 2.00000
290 -2.9895 2.00000
291 -2.9324 2.00000
292 -2.9055 2.00000
293 -2.8740 2.00000
294 -2.8697 2.00000
295 -2.8504 2.00000
296 -2.8148 2.00000
297 -2.7850 2.00000
298 -2.7562 2.00000
299 -2.7449 2.00000
300 -2.6836 2.00000
301 -2.6373 2.00000
302 -2.6306 2.00000
303 -2.6024 2.00000
304 -2.5641 2.00000
305 -2.5186 2.00000
306 -2.4953 2.00000
307 -2.4763 2.00000
308 -2.3945 2.00000
309 -2.3809 2.00000
310 -2.3740 2.00000
311 -2.3579 2.00000
312 -2.3251 2.00000
313 -2.3017 2.00000
314 -2.2953 2.00000
315 -2.2392 2.00000
316 -2.2247 2.00000
317 -2.1936 2.00000
318 -2.0772 2.00000
319 -1.9911 2.00000
320 -1.9423 2.00000
321 -1.8991 2.00000
322 -1.8638 2.00000
323 -1.8515 2.00000
324 -1.8200 2.00000
325 -1.8086 2.00000
326 -1.7960 2.00000
327 -1.7779 2.00000
328 -1.7473 2.00000
329 -1.6901 2.00000
330 -1.6501 2.00000
331 -1.6441 2.00000
332 -1.5655 2.00000
333 -1.5538 2.00000
334 -1.5079 2.00000
335 -1.4984 2.00000
336 -1.4741 2.00000
337 -1.4572 2.00000
338 -1.4147 2.00000
339 -1.3946 2.00000
340 -1.3201 2.00000
341 -1.2121 2.00000
342 -0.9036 2.00232
343 -0.7306 2.04299
344 -0.6556 2.07057
345 -0.5626 1.97692
346 -0.5403 1.90720
347 0.4892 -0.00000
348 0.5872 -0.00000
349 0.7850 -0.00000
350 0.8422 -0.00000
351 1.0197 -0.00000
352 1.1465 -0.00000
353 1.6032 -0.00000
354 1.6203 -0.00000
355 1.7693 -0.00000
356 1.7937 -0.00000
357 1.8458 -0.00000
358 1.9098 -0.00000
359 1.9251 -0.00000
360 2.1119 -0.00000
361 2.1723 -0.00000
362 2.6802 -0.00000
363 2.9168 -0.00000
364 3.0130 -0.00000
365 3.0244 -0.00000
366 3.0769 -0.00000
367 3.1644 -0.00000
368 3.1915 -0.00000
369 3.2233 -0.00000
370 3.3025 -0.00000
371 3.3165 -0.00000
372 3.3553 -0.00000
373 3.3802 -0.00000
374 3.4748 -0.00000
375 3.5431 -0.00000
376 3.5472 -0.00000
377 3.5857 -0.00000
378 3.6111 -0.00000
379 3.6859 -0.00000
380 3.7743 -0.00000
381 3.8137 -0.00000
382 3.9883 -0.00000
383 4.0698 -0.00000
384 4.1685 -0.00000
385 4.3958 -0.00000
386 4.5596 -0.00000
387 4.5945 -0.00000
388 4.6259 -0.00000
389 4.6469 -0.00000
390 4.6639 -0.00000
391 4.7207 -0.00000
392 4.7550 -0.00000
393 4.7957 -0.00000
394 4.8182 -0.00000
395 4.8659 -0.00000
396 4.9350 0.00000
397 4.9530 0.00000
398 4.9795 0.00000
399 5.0018 0.00000
400 5.0257 0.00000
401 5.0393 0.00000
402 5.0871 0.00000
403 5.1003 0.00000
404 5.1316 0.00000
405 5.2160 0.00000
406 5.2393 0.00000
407 5.3649 0.00000
408 5.4141 0.00000
409 5.4606 0.00000
410 5.5271 0.00000
411 5.6008 0.00000
412 5.6611 0.00000
413 5.7008 0.00000
414 5.7948 0.00000
415 5.8716 0.00000
416 5.9387 0.00000
417 5.9813 0.00000
418 6.0782 0.00000
419 6.1460 0.00000
420 6.1666 0.00000
421 6.2093 0.00000
422 6.2710 0.00000
423 6.3205 0.00000
424 6.3554 0.00000
425 6.3619 0.00000
426 6.4256 0.00000
427 6.5074 0.00000
428 6.5569 0.00000
429 6.5901 0.00000
430 6.6664 0.00000
431 6.6964 0.00000
432 6.7131 0.00000
433 6.7275 0.00000
434 6.7722 0.00000
435 6.7875 0.00000
436 6.8470 0.00000
437 6.8787 0.00000
438 6.9087 0.00000
439 6.9307 0.00000
440 6.9902 0.00000
441 6.9993 0.00000
442 7.0298 0.00000
443 7.0733 0.00000
444 7.1253 0.00000
445 7.1371 0.00000
446 7.1708 0.00000
447 7.1895 0.00000
448 7.2219 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.451 -0.031 -0.316 -0.105 -0.003 -0.070
-4.354 2.230 0.285 0.052 0.242 0.067 0.003 0.046
-0.451 0.285 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.031 0.052 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.316 0.242 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3751.65499 104.37591 -2964.15601 -202.27434 2266.79765 1115.34849
Hartree 6027.47103 9681.70221 6538.88347 -322.72657 1159.25119 205.70085
E(xc) -2772.14873 -2774.23481 -2771.99302 0.97979 5.80190 4.87702
Local -10903.55163-18510.05109-12264.38959 551.65652 -3354.69137 -1241.99432
n-local -1259.83427 -1258.40486 -1257.51971 -8.14037 0.02008 -5.15511
augment 137.06538 139.38815 140.83756 -0.37316 2.27075 0.26178
Kinetic 11605.81394 11703.90306 11662.64070 -16.92726 -81.26141 -74.99783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.0248947 -17.5070691 -19.8822173 2.1946157 -1.8112131 4.0408867
in kB -13.7121029 -11.4178329 -12.9668669 1.4312936 -1.1812444 2.6354022
external PRESSURE = -12.6989342 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.483E+02 -.133E+02 -.768E+02 0.519E+02 0.145E+02 0.791E+02 -.355E+01 -.113E+01 -.226E+01 -.138E-02 0.818E-03 0.204E-03
-.553E+02 0.703E+02 -.959E+02 0.558E+02 -.709E+02 0.965E+02 -.521E+00 0.651E+00 -.580E+00 -.116E-02 0.860E-03 0.412E-03
-.517E+02 -.256E+02 -.184E+02 0.524E+02 0.267E+02 0.182E+02 -.609E+00 -.105E+01 0.210E+00 -.131E-02 0.127E-03 -.191E-03
-.296E+02 -.343E+01 -.336E+01 0.332E+02 0.428E+01 0.601E+01 -.355E+01 -.851E+00 -.263E+01 -.209E-03 -.136E-02 0.145E-02
-.543E+02 -.761E+02 -.457E+01 0.545E+02 0.795E+02 0.291E+01 -.171E+00 -.338E+01 0.166E+01 -.107E-02 -.331E-03 -.134E-03
-.592E+02 -.832E+01 0.225E+01 0.587E+02 0.881E+01 -.339E+01 0.530E+00 -.487E+00 0.113E+01 -.126E-02 0.182E-03 -.132E-03
-.396E+02 0.109E+03 -.435E+02 0.391E+02 -.110E+03 0.432E+02 0.453E+00 0.108E+01 0.272E+00 -.175E-02 0.302E-03 -.239E-04
-.355E+02 0.149E+03 -.125E+03 0.353E+02 -.152E+03 0.126E+03 0.253E+00 0.293E+01 -.118E+01 -.154E-02 0.171E-02 -.202E-03
-.946E+01 0.696E+02 0.266E+02 0.693E+01 -.704E+02 -.300E+02 0.253E+01 0.787E+00 0.346E+01 -.652E-03 0.291E-03 0.142E-02
-.442E+02 0.225E+02 0.221E+02 0.413E+02 -.245E+02 -.250E+02 0.289E+01 0.194E+01 0.286E+01 -.175E-03 0.483E-03 0.958E-03
-.337E+02 0.230E+02 0.839E+01 0.351E+02 -.205E+02 -.285E+01 -.133E+01 -.251E+01 -.554E+01 -.436E-03 0.735E-03 0.159E-02
-.977E+02 -.438E+02 0.117E+03 0.993E+02 0.445E+02 -.118E+03 -.152E+01 -.689E+00 0.128E+01 -.730E-03 -.552E-03 0.771E-03
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.917E+02 -.931E+02 -.195E+01 -.145E+01 0.602E+00 -.816E-03 -.125E-02 -.124E-03
0.362E+02 -.356E+01 0.101E+03 -.363E+02 0.335E+00 -.108E+03 0.124E+00 0.323E+01 0.674E+01 -.471E-03 -.177E-02 -.227E-02
0.147E+03 0.609E+02 -.538E+01 -.149E+03 -.615E+02 0.643E+01 0.135E+01 0.621E+00 -.105E+01 -.741E-03 -.678E-03 -.638E-03
0.129E+03 0.997E+02 0.415E+01 -.130E+03 -.101E+03 -.414E+01 0.146E+01 0.896E+00 -.826E-02 -.367E-03 0.424E-03 0.444E-03
-.132E+02 -.721E+02 0.709E+02 0.168E+02 0.787E+02 -.692E+02 -.362E+01 -.654E+01 -.170E+01 0.645E-03 0.150E-02 0.754E-03
-.104E+03 0.103E+02 0.630E+02 0.106E+03 -.119E+02 -.633E+02 -.195E+01 0.161E+01 0.283E+00 0.242E-03 -.166E-03 0.897E-03
-.140E+03 -.165E+02 0.237E+02 0.142E+03 0.161E+02 -.240E+02 -.225E+01 0.408E+00 0.334E+00 -.134E-03 -.645E-03 0.541E-03
-.256E+02 -.252E+01 0.363E+02 0.231E+02 -.283E+01 -.394E+02 0.254E+01 0.535E+01 0.313E+01 -.392E-03 -.831E-03 0.253E-03
0.633E+02 -.843E+02 0.126E+02 -.647E+02 0.851E+02 -.119E+02 0.144E+01 -.846E+00 -.729E+00 -.609E-03 -.840E-03 -.311E-03
0.926E+02 -.606E+02 0.642E+02 -.945E+02 0.606E+02 -.643E+02 0.198E+01 -.644E-01 0.601E-01 -.420E-03 0.552E-03 0.542E-03
-.345E+02 -.165E+02 -.260E+02 0.354E+02 0.200E+02 0.283E+02 -.931E+00 -.353E+01 -.232E+01 0.714E-05 0.625E-03 -.444E-03
-.432E+02 0.293E+02 -.465E+02 0.441E+02 -.293E+02 0.474E+02 -.962E+00 -.348E-01 -.912E+00 0.737E-03 -.869E-03 -.857E-03
0.351E+02 -.468E+02 -.111E+02 -.356E+02 0.479E+02 0.114E+02 0.474E+00 -.109E+01 -.334E+00 0.848E-03 -.255E-03 -.480E-03
-.286E+02 -.312E+02 -.227E+02 0.302E+02 0.342E+02 0.257E+02 -.156E+01 -.296E+01 -.295E+01 0.695E-03 -.931E-03 -.204E-04
0.107E+03 -.648E+02 -.279E+01 -.109E+03 0.666E+02 0.152E+01 0.231E+01 -.178E+01 0.127E+01 0.534E-03 0.487E-03 -.607E-03
0.987E+02 -.196E+02 -.289E+02 -.996E+02 0.196E+02 0.281E+02 0.901E+00 0.137E-02 0.759E+00 0.181E-02 0.155E-02 0.437E-03
0.289E+02 0.529E+02 -.657E+02 -.285E+02 -.542E+02 0.655E+02 -.389E+00 0.124E+01 0.122E+00 0.189E-02 0.131E-02 0.549E-03
-.477E+02 0.838E+02 -.774E+02 0.501E+02 -.859E+02 0.790E+02 -.247E+01 0.213E+01 -.167E+01 0.121E-02 0.675E-03 -.106E-03
0.830E+02 0.261E+02 -.407E+02 -.850E+02 -.291E+02 0.382E+02 0.205E+01 0.298E+01 0.247E+01 0.134E-02 0.980E-03 0.367E-03
0.648E+02 0.178E+02 -.497E+02 -.660E+02 -.215E+02 0.480E+02 0.127E+01 0.372E+01 0.173E+01 0.162E-02 -.221E-03 -.103E-03
0.790E+02 -.553E+02 -.584E+02 -.748E+02 0.607E+02 0.593E+02 -.418E+01 -.546E+01 -.869E+00 0.116E-02 0.106E-03 -.319E-03
0.264E+02 0.602E+02 -.141E+03 -.260E+02 -.616E+02 0.144E+03 -.415E+00 0.134E+01 -.252E+01 0.580E-05 -.186E-04 -.873E-03
-.401E+02 0.548E+02 -.125E+03 0.412E+02 -.553E+02 0.127E+03 -.106E+01 0.469E+00 -.147E+01 -.388E-03 0.951E-04 -.107E-02
0.708E+02 0.118E+02 -.264E+01 -.762E+02 -.165E+02 0.240E+01 0.541E+01 0.467E+01 0.233E+00 -.988E-03 -.134E-02 0.564E-04
0.117E+03 -.867E+02 0.777E+02 -.117E+03 0.893E+02 -.799E+02 0.630E+00 -.261E+01 0.215E+01 0.464E-03 -.146E-02 0.105E-02
0.135E+03 -.806E+02 0.657E+02 -.136E+03 0.815E+02 -.677E+02 0.106E+01 -.963E+00 0.204E+01 0.117E-02 -.966E-03 0.834E-03
-.426E+02 -.827E+01 -.545E+02 0.443E+02 0.105E+02 0.609E+02 -.170E+01 -.222E+01 -.638E+01 -.126E-03 -.614E-03 0.482E-03
-.163E+03 0.330E+01 0.285E+01 0.165E+03 -.394E+01 -.399E+01 -.203E+01 0.638E+00 0.114E+01 -.139E-02 -.669E-03 0.471E-03
-.189E+03 -.177E+02 -.242E+02 0.191E+03 0.173E+02 0.244E+02 -.218E+01 0.379E+00 -.129E+00 -.170E-02 -.836E-03 0.731E-03
-.770E+02 -.295E+02 0.196E+02 0.763E+02 0.286E+02 -.261E+02 0.707E+00 0.979E+00 0.650E+01 -.261E-04 -.488E-03 0.101E-02
0.808E+02 -.504E+02 -.401E+02 -.822E+02 0.509E+02 0.408E+02 0.141E+01 -.500E+00 -.665E+00 0.145E-02 -.638E-03 0.727E-04
0.129E+03 -.993E+01 -.153E+02 -.131E+03 0.102E+02 0.150E+02 0.212E+01 -.248E+00 0.301E+00 0.104E-02 -.741E-03 -.488E-03
-.293E+02 -.786E+01 -.354E+02 0.290E+02 0.986E+01 0.393E+02 0.263E+00 -.198E+01 -.388E+01 0.766E-03 -.200E-03 -.173E-03
0.485E+02 0.301E+02 0.856E+01 -.493E+02 -.304E+02 -.758E+01 0.849E+00 0.297E+00 -.988E+00 0.705E-03 -.539E-03 -.860E-03
-.521E+02 -.605E+02 0.580E+02 0.527E+02 0.615E+02 -.576E+02 -.621E+00 -.973E+00 -.467E+00 0.309E-03 -.407E-03 -.376E-03
-.406E+02 -.478E+02 0.123E+02 0.399E+02 0.484E+02 -.824E+01 0.751E+00 -.694E+00 -.409E+01 -.139E-02 -.148E-02 0.834E-03
-.103E+03 -.784E+02 0.988E+02 0.105E+03 0.803E+02 -.989E+02 -.243E+01 -.184E+01 0.126E+00 0.502E-04 -.384E-03 -.385E-03
-.197E+02 -.173E+02 0.917E+02 0.205E+02 0.173E+02 -.923E+02 -.776E+00 0.673E-01 0.627E+00 -.184E-03 -.755E-03 -.706E-03
0.113E+03 0.453E+02 0.794E+02 -.114E+03 -.460E+02 -.797E+02 0.903E+00 0.697E+00 0.312E+00 0.373E-03 -.285E-03 0.102E-03
0.139E+03 0.834E+02 0.268E+02 -.141E+03 -.857E+02 -.265E+02 0.258E+01 0.225E+01 -.265E+00 0.342E-03 -.357E-03 0.189E-03
0.743E+02 0.296E+02 0.628E+02 -.731E+02 -.308E+02 -.664E+02 -.121E+01 0.116E+01 0.360E+01 0.204E-02 0.520E-03 0.233E-03
-.181E+02 -.442E+02 0.121E+02 0.171E+02 0.475E+02 -.166E+02 0.100E+01 -.338E+01 0.452E+01 -.120E-02 -.144E-02 -.417E-03
0.379E+02 -.162E+02 -.690E+02 -.396E+02 0.180E+02 0.747E+02 0.171E+01 -.174E+01 -.571E+01 -.384E-03 -.518E-03 -.866E-03
0.161E+03 0.211E+02 0.507E+01 -.164E+03 -.218E+02 -.658E+01 0.243E+01 0.745E+00 0.154E+01 0.862E-03 0.216E-03 -.256E-03
0.157E+03 0.155E+02 -.277E+02 -.159E+03 -.161E+02 0.274E+02 0.152E+01 0.610E+00 0.256E+00 0.114E-02 0.355E-03 -.103E-02
-.155E+02 -.383E+02 -.259E+02 0.173E+02 0.365E+02 0.187E+02 -.176E+01 0.179E+01 0.726E+01 0.187E-03 0.115E-03 -.229E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.171E+01 -.712E+00 -.881E+00 -.459E-03 -.121E-03 -.520E-03
-.144E+03 -.396E+02 -.996E+02 0.147E+03 0.393E+02 0.999E+02 -.228E+01 0.281E+00 -.345E+00 -.175E-02 -.621E-03 -.719E-03
0.273E+01 -.252E+02 -.154E+02 -.874E+01 0.286E+02 0.178E+02 0.602E+01 -.344E+01 -.242E+01 -.198E-02 0.284E-02 0.110E-02
0.369E+02 -.371E+02 0.105E+03 -.374E+02 0.377E+02 -.107E+03 0.462E+00 -.546E+00 0.262E+01 0.665E-03 0.196E-02 0.319E-03
0.970E+02 -.619E+02 0.127E+03 -.979E+02 0.628E+02 -.129E+03 0.879E+00 -.924E+00 0.110E+01 0.209E-02 0.120E-02 0.214E-03
0.314E+02 0.405E+02 0.474E+02 -.277E+02 -.443E+02 -.505E+02 -.365E+01 0.386E+01 0.303E+01 0.181E-02 0.656E-03 -.271E-03
-.167E+02 0.501E+02 -.115E+03 0.167E+02 -.499E+02 0.116E+03 0.357E-01 -.206E+00 -.927E+00 0.118E-02 0.720E-03 -.944E-04
-.756E+02 0.540E+02 -.952E+02 0.765E+02 -.548E+02 0.963E+02 -.966E+00 0.784E+00 -.114E+01 0.148E-03 0.141E-02 0.851E-03
0.556E+02 -.144E+01 0.405E+02 -.572E+02 0.412E+01 -.377E+02 0.166E+01 -.271E+01 -.281E+01 -.148E-02 -.146E-02 -.457E-03
0.829E+02 0.513E+02 0.435E+02 -.840E+02 -.519E+02 -.431E+02 0.111E+01 0.556E+00 -.404E+00 -.103E-02 0.124E-02 0.701E-03
-.303E+02 -.231E+02 0.200E+02 0.305E+02 0.240E+02 -.194E+02 -.159E+00 -.952E+00 -.659E+00 -.596E-04 0.913E-03 0.512E-03
0.393E+02 -.101E+02 0.202E+02 -.417E+02 0.119E+02 -.172E+02 0.244E+01 -.175E+01 -.306E+01 0.791E-03 -.599E-03 -.600E-03
-.117E+03 -.446E+02 -.454E+01 0.120E+03 0.467E+02 0.446E+01 -.264E+01 -.211E+01 0.690E-01 0.372E-03 0.619E-03 0.196E-03
-.800E+02 0.189E+02 -.192E+02 0.810E+02 -.186E+02 0.188E+02 -.108E+01 -.254E+00 0.355E+00 -.552E-03 0.135E-02 0.946E-03
0.579E+02 0.927E+02 0.160E+00 -.584E+02 -.935E+02 -.895E+00 0.567E+00 0.760E+00 0.730E+00 -.904E-03 0.619E-03 -.156E-03
0.139E+03 0.971E+02 0.386E+02 -.141E+03 -.989E+02 -.388E+02 0.239E+01 0.177E+01 0.196E+00 -.130E-02 0.963E-03 0.116E-03
-.729E+01 0.756E+02 0.298E+01 0.975E+01 -.778E+02 -.566E+01 -.246E+01 0.225E+01 0.268E+01 -.167E-02 0.519E-03 -.137E-03
-.528E+02 0.451E+02 -.430E+02 0.540E+02 -.480E+02 0.401E+02 -.120E+01 0.289E+01 0.294E+01 -.691E-03 -.126E-02 -.104E-02
-.185E+02 0.117E+01 -.744E+02 0.155E+02 0.414E+01 0.765E+02 0.300E+01 -.531E+01 -.209E+01 -.381E-03 -.659E-03 -.105E-02
0.771E+02 0.656E+02 0.532E+02 -.788E+02 -.672E+02 -.547E+02 0.177E+01 0.165E+01 0.147E+01 -.300E-03 -.117E-03 -.672E-03
0.715E+02 0.624E+02 0.149E+02 -.735E+02 -.633E+02 -.153E+02 0.206E+01 0.828E+00 0.333E+00 -.146E-03 -.453E-03 -.672E-03
-.751E+02 0.326E+02 -.641E+02 0.784E+02 -.392E+02 0.628E+02 -.330E+01 0.656E+01 0.133E+01 -.849E-03 -.779E-03 -.105E-02
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.675E+02 0.145E+03 -.171E+01 -.119E+01 -.887E+00 0.373E-04 -.389E-03 -.808E-03
-.154E+03 -.244E+02 -.147E+03 0.156E+03 0.246E+02 0.148E+03 -.255E+01 -.115E+00 -.147E+01 0.325E-03 -.825E-03 -.836E-03
-.482E+02 -.550E+02 0.336E+02 0.452E+02 0.549E+02 -.375E+02 0.297E+01 0.118E+00 0.389E+01 0.749E-03 0.408E-03 -.451E-03
0.104E+01 -.708E+02 -.456E+02 -.357E+00 0.720E+02 0.476E+02 -.663E+00 -.122E+01 -.199E+01 -.241E-02 -.247E-03 -.690E-03
0.118E+03 0.211E+01 0.137E+02 -.120E+03 -.322E+01 -.130E+02 0.199E+01 0.111E+01 -.748E+00 -.126E-02 0.848E-03 -.120E-02
-.217E+02 0.794E+01 0.831E+02 0.254E+02 -.114E+02 -.795E+02 -.368E+01 0.347E+01 -.362E+01 -.900E-03 0.696E-03 -.801E-03
-.847E+02 -.708E+02 0.156E+03 0.863E+02 0.714E+02 -.158E+03 -.160E+01 -.618E+00 0.143E+01 -.427E-03 0.401E-03 -.946E-03
-.136E+03 -.558E+02 0.691E+02 0.139E+03 0.556E+02 -.692E+02 -.313E+01 0.180E+00 0.116E+00 -.508E-03 0.723E-03 -.245E-02
0.408E+02 -.238E+02 0.553E+02 -.414E+02 0.282E+02 -.578E+02 0.586E+00 -.440E+01 0.248E+01 0.127E-02 0.354E-03 -.115E-02
0.102E+02 -.262E+02 -.195E+02 -.109E+02 0.277E+02 0.195E+02 0.700E+00 -.151E+01 0.446E-01 0.936E-03 -.530E-03 0.521E-04
-.759E+02 0.732E+01 0.111E+03 0.760E+02 -.644E+01 -.112E+03 -.753E-01 -.875E+00 0.138E+01 0.904E-03 -.871E-03 -.252E-03
-.157E+02 -.261E+02 0.962E+02 0.134E+02 0.302E+02 -.978E+02 0.232E+01 -.400E+01 0.158E+01 0.562E-04 0.114E-03 0.455E-03
-.132E+03 0.539E+02 0.166E+03 0.133E+03 -.545E+02 -.169E+03 -.899E+00 0.598E+00 0.295E+01 0.789E-03 -.105E-02 -.165E-03
-.104E+03 0.535E+02 0.796E+02 0.105E+03 -.542E+02 -.803E+02 -.524E+00 0.734E+00 0.717E+00 0.929E-03 -.144E-02 0.821E-04
-.438E+02 -.320E+01 -.803E+02 0.440E+02 0.288E+01 0.811E+02 -.203E+00 0.314E+00 -.829E+00 0.534E-03 -.103E-02 0.637E-03
0.246E+02 -.378E+02 -.135E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.881E+00 -.266E+01 0.553E-03 -.220E-03 0.242E-03
-.174E+02 0.206E+02 -.452E+02 0.196E+02 -.242E+02 0.463E+02 -.225E+01 0.361E+01 -.111E+01 -.228E-03 -.208E-03 0.707E-03
-.277E+02 0.705E+02 0.359E+02 0.302E+02 -.735E+02 -.335E+02 -.252E+01 0.303E+01 -.235E+01 0.503E-03 -.103E-02 -.120E-02
0.402E+02 -.329E+02 0.618E+02 -.434E+02 0.378E+02 -.641E+02 0.317E+01 -.488E+01 0.234E+01 0.567E-03 -.884E-03 0.518E-03
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.846E+02 -.157E+03 0.606E+00 0.163E+01 0.112E+01 -.708E-05 -.200E-02 -.109E-02
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.162E+03 0.986E+00 0.844E+00 0.172E+01 0.466E-03 -.297E-02 -.954E-03
0.185E+02 0.141E+02 0.305E+02 -.142E+02 -.195E+02 -.291E+02 -.432E+01 0.549E+01 -.133E+01 0.229E-02 -.273E-02 0.109E-02
-.895E+01 -.110E+03 -.658E+02 0.925E+01 0.112E+03 0.670E+02 -.303E+00 -.190E+01 -.126E+01 0.202E-02 -.228E-03 0.262E-02
-.451E+02 -.956E+02 -.714E+02 0.460E+02 0.963E+02 0.728E+02 -.905E+00 -.690E+00 -.134E+01 0.124E-02 0.121E-03 0.175E-02
0.631E+02 -.370E+01 0.319E+02 -.672E+02 0.563E+01 -.384E+02 0.405E+01 -.193E+01 0.647E+01 -.209E-03 0.392E-03 -.186E-02
0.113E+03 -.475E+02 -.872E+02 -.114E+03 0.485E+02 0.890E+02 0.187E+01 -.987E+00 -.189E+01 -.281E-02 0.205E-02 0.647E-03
0.109E+03 -.732E+02 -.422E+02 -.110E+03 0.739E+02 0.419E+02 0.977E+00 -.692E+00 0.330E+00 -.226E-02 0.138E-02 0.649E-03
0.454E+02 -.437E+02 0.306E+02 -.467E+02 0.446E+02 -.323E+02 0.127E+01 -.836E+00 0.175E+01 -.657E-03 0.246E-03 -.171E-02
-.278E+02 0.443E+02 0.587E+02 0.275E+02 -.441E+02 -.598E+02 0.310E+00 -.219E+00 0.110E+01 0.217E-02 -.137E-02 -.235E-02
-.617E+02 0.709E+02 0.538E+02 0.627E+02 -.713E+02 -.550E+02 -.106E+01 0.445E+00 0.123E+01 0.190E-02 -.968E-03 -.308E-02
0.109E+03 0.521E+01 0.641E+02 -.114E+03 -.504E+01 -.656E+02 0.486E+01 -.171E+00 0.153E+01 -.800E-03 0.698E-03 0.261E-03
-.130E+03 0.352E+02 -.894E+01 0.139E+03 -.363E+02 0.787E+01 -.831E+01 0.116E+01 0.107E+01 -.432E-03 0.127E-02 0.175E-02
-.404E+02 0.385E+02 0.494E+02 0.422E+02 -.401E+02 -.524E+02 -.176E+01 0.159E+01 0.301E+01 0.510E-03 -.826E-03 0.273E-03
0.825E+02 -.723E+02 -.120E+03 -.836E+02 0.748E+02 0.124E+03 0.110E+01 -.248E+01 -.470E+01 0.144E-02 -.658E-03 0.159E-04
-.974E+02 -.137E+02 0.722E+02 0.101E+03 0.126E+02 -.745E+02 -.356E+01 0.108E+01 0.230E+01 -.149E-03 -.499E-03 0.489E-03
0.699E+02 0.166E+01 -.739E+02 -.683E+02 -.308E+01 0.759E+02 -.164E+01 0.142E+01 -.197E+01 -.127E-02 -.102E-02 0.344E-03
0.313E+02 0.628E+02 0.116E+03 -.330E+02 -.646E+02 -.120E+03 0.172E+01 0.177E+01 0.349E+01 0.240E-02 0.296E-03 -.112E-02
-.771E+00 0.215E+02 -.135E+03 0.121E+01 -.219E+02 0.141E+03 -.439E+00 0.480E+00 -.538E+01 0.191E-03 -.766E-03 -.127E-02
0.910E+01 0.878E+02 0.821E+02 -.119E+02 -.945E+02 -.844E+02 0.284E+01 0.667E+01 0.226E+01 0.490E-03 0.250E-03 -.125E-02
0.653E+02 -.289E+02 0.680E+02 -.663E+02 0.296E+02 -.698E+02 0.104E+01 -.662E+00 0.178E+01 0.658E-04 -.994E-03 0.523E-03
0.134E+03 0.955E+01 0.196E+02 -.159E+03 -.248E+02 0.106E+02 0.245E+02 0.152E+02 -.302E+02 -.112E-02 -.108E-02 0.390E-04
0.660E+02 0.173E+03 -.168E+03 -.858E+02 -.223E+03 0.181E+03 0.198E+02 0.498E+02 -.124E+02 -.397E-02 0.157E-02 -.157E-02
0.710E+02 -.186E+03 0.238E+03 -.814E+02 0.228E+03 -.273E+03 0.104E+02 -.413E+02 0.350E+02 -.194E-02 -.158E-02 -.268E-03
-.282E+02 0.285E+03 -.141E+03 0.373E+02 -.329E+03 0.176E+03 -.913E+01 0.434E+02 -.344E+02 -.437E-03 0.144E-02 0.280E-02
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.286E+02 -.140E+02 -.534E+02 0.734E+01 0.123E-02 -.337E-03 0.304E-02
-.644E+02 -.234E+02 0.106E+03 0.844E+02 0.356E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 -.156E-02 -.141E-02 0.432E-03
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.859E-04 0.564E-03 -.536E-03
0.160E+03 -.639E+02 0.176E+03 -.198E+03 0.806E+02 -.212E+03 0.381E+02 -.167E+02 0.361E+02 -.495E-03 -.248E-02 -.172E-02
-.117E+03 0.832E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.421E+02 0.177E+02 -.324E+02 0.865E-04 0.234E-02 -.274E-04
0.181E+03 -.204E+03 -.986E+02 -.214E+03 0.248E+03 0.895E+02 0.329E+02 -.441E+02 0.915E+01 -.106E-02 -.228E-02 -.164E-02
-.156E+03 -.256E+02 -.143E+03 0.187E+03 0.179E+02 0.171E+03 -.311E+02 0.768E+01 -.280E+02 0.468E-03 0.131E-02 0.709E-03
-.221E+02 0.217E+03 0.110E+02 -.462E+01 -.263E+03 -.211E+02 0.267E+02 0.461E+02 0.101E+02 0.263E-02 0.667E-03 0.328E-03
-.248E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.247E-02 -.133E-02 0.200E-02
0.347E+03 0.131E+03 0.847E+01 -.397E+03 -.151E+03 0.129E+01 0.501E+02 0.200E+02 -.977E+01 0.920E-03 -.500E-03 0.432E-03
-.254E+03 -.987E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.314E+02 -.368E+01 -.409E+02 0.552E-03 0.697E-03 -.114E-02
-.213E+03 -.567E+02 -.192E+03 0.233E+03 0.830E+02 0.217E+03 -.209E+02 -.263E+02 -.248E+02 -.131E-02 -.154E-02 -.238E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.336E+02 0.443E+02 0.132E+02 -.444E-02 0.798E-03 0.269E-02
-.112E+03 -.678E+02 0.194E+03 0.156E+03 0.932E+02 -.214E+03 -.440E+02 -.254E+02 0.199E+02 0.104E-02 -.231E-02 -.212E-02
0.219E+03 0.159E+03 0.162E+02 -.269E+03 -.178E+03 -.701E+01 0.506E+02 0.187E+02 -.919E+01 -.619E-03 0.313E-02 0.102E-03
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.152E-02 -.195E-02 -.237E-02
0.113E+03 -.962E+02 -.958E+02 -.121E+03 0.124E+03 0.129E+03 0.842E+01 -.275E+02 -.331E+02 0.101E-02 0.217E-03 0.276E-02
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.180E+03 0.258E+02 0.106E+02 -.453E+02 0.131E-03 0.190E-02 -.110E-02
-.228E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.371E+02 0.447E-03 -.694E-04 0.130E-02
0.892E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.530E-03 0.170E-03 0.583E-03
-.119E+02 0.820E+02 0.273E+03 0.189E+02 -.815E+02 -.329E+03 -.706E+01 -.478E+00 0.559E+02 0.160E-02 -.260E-02 -.257E-02
-.106E+02 -.424E+02 0.234E+01 0.108E+02 0.479E+02 -.461E+01 -.223E+00 -.555E+01 0.227E+01 -.173E-03 -.829E-04 -.847E-04
-.430E+01 0.565E+02 -.477E+02 0.378E+01 -.618E+02 0.501E+02 0.521E+00 0.535E+01 -.244E+01 -.321E-03 0.514E-03 -.257E-04
-.423E+02 -.145E+02 0.543E+02 0.457E+02 0.159E+02 -.588E+02 -.340E+01 -.149E+01 0.454E+01 -.144E-03 -.181E-03 0.292E-03
-.245E+02 -.428E+02 0.189E+02 0.284E+02 0.473E+02 -.185E+02 -.383E+01 -.441E+01 -.460E+00 -.323E-03 -.461E-03 0.194E-03
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 -.117E-03 -.173E-03 -.154E-03
0.566E+02 0.470E+02 -.286E+01 -.606E+02 -.512E+02 0.229E+01 0.394E+01 0.426E+01 0.568E+00 0.496E-04 0.208E-03 0.175E-03
-.351E+02 0.261E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.432E+01 0.180E+01 0.153E-04 -.134E-03 0.234E-03
-.641E+02 -.497E+01 -.106E+01 0.700E+02 0.517E+01 0.159E+01 -.586E+01 -.200E+00 -.524E+00 -.612E-04 -.949E-04 0.557E-04
0.292E+02 -.354E+02 -.112E+02 -.326E+02 0.397E+02 0.135E+02 0.336E+01 -.423E+01 -.225E+01 -.736E-04 -.369E-03 -.352E-03
0.444E+02 0.756E+00 0.175E+02 -.502E+02 -.156E+01 -.175E+02 0.579E+01 0.813E+00 0.202E-01 -.645E-04 -.437E-04 0.254E-04
0.401E+02 -.229E+02 0.237E+01 -.443E+02 0.263E+02 -.491E+01 0.417E+01 -.335E+01 0.253E+01 0.357E-04 0.134E-03 -.109E-03
-.240E+02 0.314E+02 -.248E+02 0.283E+02 -.347E+02 0.273E+02 -.428E+01 0.330E+01 -.250E+01 0.228E-03 0.207E-03 -.106E-03
-.269E+01 0.383E+02 -.613E+02 0.282E+01 -.428E+02 0.653E+02 -.139E+00 0.449E+01 -.398E+01 0.452E-04 0.737E-04 -.210E-03
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.600E+02 -.409E+01 0.249E+00 -.414E+01 -.158E-03 0.508E-04 -.249E-03
0.326E+02 -.253E+02 0.333E+02 -.329E+02 0.300E+02 -.370E+02 0.274E+00 -.469E+01 0.371E+01 -.263E-04 -.484E-03 0.269E-03
0.409E+02 -.273E+02 0.348E+02 -.453E+02 0.279E+02 -.388E+02 0.439E+01 -.596E+00 0.391E+01 0.249E-03 -.248E-03 0.259E-03
-.563E+02 0.217E+01 0.157E+02 0.607E+02 -.354E+01 -.194E+02 -.434E+01 0.137E+01 0.370E+01 -.247E-03 -.620E-04 0.192E-03
-.714E+02 -.898E+01 -.119E+02 0.770E+02 0.918E+01 0.136E+02 -.562E+01 -.197E+00 -.167E+01 -.210E-03 -.274E-03 0.275E-03
0.456E+02 -.284E+02 -.236E+02 -.500E+02 0.300E+02 0.272E+02 0.432E+01 -.155E+01 -.358E+01 0.356E-03 -.123E-03 0.105E-03
0.753E+02 -.218E+01 0.934E+01 -.809E+02 0.180E+01 -.110E+02 0.560E+01 0.380E+00 0.167E+01 0.302E-03 -.267E-03 -.190E-03
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.254E+00 -.114E-03 -.109E-03 -.137E-03
0.486E+02 0.327E+02 -.596E+01 -.533E+02 -.364E+02 0.618E+01 0.469E+01 0.361E+01 -.217E+00 0.120E-03 -.784E-04 0.487E-04
0.659E+02 0.177E+02 0.129E+02 -.701E+02 -.198E+02 -.166E+02 0.418E+01 0.217E+01 0.375E+01 0.102E-03 0.752E-04 0.142E-04
0.657E+02 0.125E+02 -.859E+01 -.713E+02 -.128E+02 0.101E+02 0.557E+01 0.243E+00 -.156E+01 0.305E-03 0.229E-03 -.734E-04
-.623E+02 -.322E+02 -.495E+02 0.664E+02 0.339E+02 0.533E+02 -.404E+01 -.167E+01 -.383E+01 -.993E-05 -.337E-05 -.272E-04
-.712E+02 -.844E+01 -.315E+02 0.769E+02 0.820E+01 0.302E+02 -.577E+01 0.236E+00 0.134E+01 -.353E-03 -.184E-03 -.151E-03
0.115E+02 -.703E+01 0.423E+02 -.108E+02 0.734E+01 -.482E+02 -.758E+00 -.308E+00 0.588E+01 0.261E-03 0.409E-03 0.227E-03
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.282E+01 0.332E+01 0.631E-03 0.219E-03 0.186E-03
-.177E+01 0.146E+02 -.595E+02 0.131E+01 -.143E+02 0.652E+02 0.461E+00 -.225E+00 -.569E+01 0.303E-03 0.592E-04 -.282E-03
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.399E+01 0.266E+01 -.319E+01 0.792E-04 0.216E-03 0.158E-03
-.407E+02 -.253E+02 -.973E+01 0.454E+02 0.289E+02 0.983E+01 -.473E+01 -.359E+01 -.104E+00 0.137E-04 0.269E-04 0.114E-03
0.557E+02 0.323E+02 0.182E+02 -.606E+02 -.357E+02 -.184E+02 0.486E+01 0.338E+01 0.106E+00 -.214E-03 0.312E-03 -.249E-04
0.414E+02 0.312E+02 0.386E+02 -.447E+02 -.357E+02 -.410E+02 0.323E+01 0.445E+01 0.243E+01 0.103E-03 0.428E-04 -.950E-04
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.296E+02 -.121E+02 0.589E+01 0.341E-01 0.824E+00 0.425E-04 0.106E-03 -.874E-05
-.455E+02 -.332E+02 -.476E+02 0.483E+02 0.375E+02 0.504E+02 -.282E+01 -.426E+01 -.278E+01 0.141E-03 -.325E-03 -.308E-03
-.680E+02 -.696E+01 -.524E+02 0.738E+02 0.631E+01 0.539E+02 -.576E+01 0.661E+00 -.155E+01 0.172E-03 -.180E-03 -.113E-03
0.638E+01 -.260E+02 -.576E+02 -.809E+01 0.277E+02 0.628E+02 0.171E+01 -.166E+01 -.517E+01 -.663E-03 0.353E-04 -.577E-05
0.734E+02 0.116E+02 -.189E-01 -.791E+02 -.124E+02 0.115E+01 0.573E+01 0.805E+00 -.113E+01 0.144E-03 0.120E-03 -.163E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.153E+01 -.248E+01 0.515E+01 -.830E-04 0.762E-04 -.179E-03
-.419E+02 -.184E+02 0.142E+02 0.477E+02 0.195E+02 -.152E+02 -.577E+01 -.110E+01 0.983E+00 -.657E-04 0.818E-04 -.251E-03
-.409E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.686E+02 -.234E+01 0.135E+01 0.524E+01 0.113E-03 -.169E-03 0.675E-04
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 0.864E-04 0.967E-05 0.113E-03
0.229E+02 0.498E+02 0.548E+02 -.230E+02 -.548E+02 -.579E+02 0.568E-01 0.503E+01 0.301E+01 -.140E-04 -.276E-03 -.211E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.661E+02 0.353E+01 0.634E+00 0.463E+01 -.339E-04 -.679E-03 -.267E-03
-.203E+00 -.461E+02 -.372E+02 0.999E-01 0.512E+02 0.401E+02 0.103E+00 -.506E+01 -.295E+01 0.463E-03 0.267E-03 0.622E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.503E+00 -.476E+01 0.174E-03 0.284E-04 0.175E-03
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.210E+01 -.136E+01 -.533E+01 -.791E-03 0.509E-03 0.439E-03
0.442E+02 -.292E+02 -.179E+02 -.491E+02 0.323E+02 0.183E+02 0.484E+01 -.308E+01 -.430E+00 -.520E-03 0.250E-03 0.336E-04
-.145E+02 0.259E+02 0.249E+02 0.167E+02 -.274E+02 -.300E+02 -.222E+01 0.150E+01 0.507E+01 0.391E-03 -.248E-03 -.514E-03
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.385E+02 -.214E+02 -.496E+01 0.291E+01 0.475E+00 0.442E-03 -.227E-03 -.490E-03
0.565E+02 0.248E+01 0.317E+02 -.621E+02 -.432E+01 -.360E+02 0.560E+01 0.184E+01 0.430E+01 -.136E-03 0.170E-03 0.816E-04
0.970E+01 -.183E+02 0.179E+02 -.126E+02 0.201E+02 -.228E+02 0.290E+01 -.182E+01 0.484E+01 -.314E-03 0.165E-03 -.719E-03
-----------------------------------------------------------------------------------------------
0.850E+01 0.483E+01 0.608E+02 -.956E-12 0.135E-12 0.437E-12 -.851E+01 -.485E+01 -.607E+02 -.551E-02 -.199E-01 -.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66797 5.99226 11.87179 0.005845 -0.000446 0.007256
0.29867 6.68917 12.46850 0.002354 -0.004681 0.006874
0.38641 7.96384 11.89030 0.003493 0.002654 0.002592
12.84282 8.08066 10.86014 0.009742 -0.009587 0.012318
1.31258 8.90540 12.32525 0.000311 -0.003737 0.001627
2.12750 8.48848 13.37181 -0.006491 -0.000887 -0.007439
2.05304 7.20492 0.46079 -0.000513 -0.001188 0.001398
1.14252 6.25407 0.01484 -0.001972 -0.000203 0.001483
2.90831 7.17205 1.67549 0.001851 0.000707 0.010029
3.02598 9.31674 0.74108 0.002771 0.005385 0.005411
3.67579 9.06634 3.10748 -0.000392 0.008344 0.002375
4.61238 10.08863 3.25022 -0.003176 0.000945 -0.001265
4.69829 10.80016 4.44854 0.001858 -0.000123 -0.004007
3.84293 10.46877 5.49745 0.007865 0.008076 -0.004409
2.91192 9.43105 5.36329 0.002750 0.005568 0.003305
2.82922 8.73098 4.17348 -0.004266 0.000419 -0.001487
4.49034 12.27042 7.01649 0.003860 0.005389 -0.000140
5.87891 12.37237 7.04755 -0.005550 0.013804 0.010410
6.46066 0.03125 7.62184 -0.005579 -0.003230 0.000665
5.65195 1.03945 8.14965 0.005125 -0.000513 -0.001458
4.25909 0.94507 8.07303 0.002194 -0.008262 -0.003300
3.68448 13.29404 7.50262 0.000242 0.001685 0.002727
7.21540 2.06177 9.84178 -0.022418 0.028687 -0.007890
7.33489 3.43196 10.41373 -0.009387 -0.003254 -0.004407
6.37259 4.24594 9.80759 0.006191 0.003326 0.007141
5.68213 3.45002 8.76990 0.004496 -0.005664 0.004153
6.16891 5.57619 10.16246 -0.001898 0.007391 -0.004095
7.04561 6.05973 11.12593 0.011895 0.009988 0.006602
8.02698 5.25300 11.70794 -0.001499 0.004208 -0.001561
8.19628 3.90875 11.39581 0.000516 -0.001756 0.000334
8.88350 6.10559 12.56008 -0.024030 0.019175 -0.019136
7.24064 7.45373 11.61084 0.028987 -0.025915 0.004453
9.30977 8.56324 12.55393 0.002940 0.001836 -0.006318
10.31594 8.50269 0.05449 -0.005616 -0.002851 -0.002449
11.30790 9.47415 0.08241 0.006429 -0.001704 0.004987
11.27946 10.53007 12.64606 0.008317 0.002072 -0.000951
10.24160 10.63640 11.72030 0.005564 -0.002991 -0.002854
9.25923 9.65219 11.66848 -0.002260 -0.000716 -0.009534
12.64323 11.96969 0.42312 0.002634 0.000794 0.004954
0.44544 12.10291 0.79800 -0.014148 -0.002095 0.003832
0.76421 12.50185 2.10238 -0.007436 -0.007107 -0.014775
13.27288 12.80109 2.99599 0.009590 -0.003503 0.000763
11.93899 12.77610 2.56690 -0.001674 -0.008077 -0.022823
11.61984 12.34739 1.29477 0.003747 -0.000868 -0.002239
12.61883 12.31902 5.28944 0.015337 0.020352 0.002781
12.67447 13.03323 6.57048 0.016922 0.001994 -0.013477
0.19281 0.48027 6.50600 0.001304 -0.003421 0.002953
0.67549 0.53306 5.08156 -0.018558 -0.024768 -0.001414
0.61390 1.16894 7.64082 0.003962 -0.004453 -0.005836
13.38334 0.96435 8.79018 0.001103 -0.010226 0.015221
12.21825 0.20228 8.76535 0.008953 0.003092 0.000323
11.85092 12.89314 7.67537 0.000279 -0.005180 -0.003902
11.52209 0.30960 10.05897 -0.008043 -0.000133 0.010817
0.04722 1.49095 10.20443 -0.011193 0.009404 0.008864
11.98370 1.47459 12.21746 0.005865 0.001706 0.006462
10.63353 1.48717 12.61427 -0.008563 0.014115 0.027380
10.26769 1.93214 0.41331 0.004360 0.003068 -0.001734
11.23720 2.39829 1.30318 -0.009018 -0.005531 -0.017491
12.58314 2.36394 0.92976 -0.005345 -0.000329 -0.007359
12.95650 1.89401 13.14405 -0.012564 0.007009 0.008517
9.83414 3.38809 3.06215 0.010774 -0.004624 -0.004217
8.88358 4.03038 2.26122 -0.004128 0.004293 -0.002368
7.81461 4.70898 2.85424 -0.011647 0.007361 0.006599
7.68290 4.75162 4.24138 0.002240 -0.001748 -0.014261
8.63012 4.09245 5.03854 -0.010581 0.007862 0.003867
9.69269 3.41053 4.45818 0.008297 -0.003447 -0.007691
5.44060 5.37600 5.40510 -0.006985 -0.029159 -0.014723
5.16301 6.51766 6.35219 0.013506 0.006797 0.000726
6.27274 7.37155 6.34510 -0.003479 0.004434 0.010606
7.21995 6.88235 5.31938 0.003224 0.004233 -0.000981
6.41718 8.45160 7.21386 0.003415 -0.007628 -0.006890
5.34662 8.66022 8.07202 -0.015352 0.001958 0.003512
4.19208 7.87546 8.02930 -0.000701 -0.000962 -0.005479
4.06894 6.77175 7.18091 -0.006527 0.004604 0.006181
3.18720 8.49976 8.93830 0.000039 -0.000719 -0.001124
5.14649 9.76025 9.04755 -0.042468 -0.021957 -0.007405
3.07678 10.78979 10.01313 0.002741 0.003800 -0.000922
1.71190 10.94188 9.74379 -0.003792 0.013630 -0.003110
1.04121 12.11062 10.09589 -0.003713 0.010942 -0.000685
1.74115 13.19328 10.63648 -0.005231 -0.009739 -0.002194
3.07215 12.99850 11.02275 -0.007451 -0.003712 -0.007342
3.73131 11.80181 10.73750 -0.004942 0.001988 -0.004680
1.49506 3.64342 10.05453 0.008184 -0.000525 0.036186
0.09400 3.06680 10.20704 0.014287 -0.006277 0.005565
12.63705 3.59458 9.21911 -0.020126 0.001231 -0.000398
13.03349 4.31093 8.14130 -0.001202 -0.002084 -0.005012
0.90503 4.53367 7.86288 0.000002 -0.010014 0.010983
1.86078 4.18684 8.75559 0.008249 0.002810 -0.018347
11.13811 5.87171 7.93117 0.007881 0.004079 -0.007313
10.92689 6.99716 7.01435 0.002751 -0.002256 0.001914
11.57358 6.71357 5.80224 -0.002531 0.005179 0.002074
12.36592 5.47152 5.99074 -0.014066 0.010792 0.010918
11.44644 7.53936 4.68747 -0.003145 0.000186 -0.001027
10.68415 8.68397 4.90112 -0.007251 0.002310 0.004668
10.15968 9.01471 6.15260 -0.001773 -0.006634 0.006912
10.23945 8.17793 7.25397 -0.003018 0.000652 -0.000533
9.38097 10.26234 6.02853 -0.008864 0.003415 0.002768
10.15071 9.66856 3.92256 -0.005029 0.004302 -0.013229
8.65885 11.69526 4.14567 -0.000035 0.006272 0.003430
7.86098 11.58247 3.00245 0.002906 -0.004689 0.004501
7.06405 12.65254 2.59311 -0.001287 0.003747 0.001899
7.06547 0.36961 3.33914 -0.003343 0.005019 0.000767
7.90753 0.49619 4.44971 0.000592 -0.002227 -0.001173
8.70384 12.90727 4.84754 0.004457 -0.005457 0.006894
5.61071 1.72786 1.94570 -0.000729 0.001097 -0.009129
4.42046 2.45410 2.05117 0.005275 -0.002875 -0.004918
3.77773 2.86489 0.88549 0.003800 -0.002634 0.012436
4.30223 2.54768 13.09944 -0.007474 0.000961 0.008590
5.48813 1.81837 13.01824 0.001121 -0.004989 0.008932
6.16126 1.41555 0.70042 0.000832 -0.002379 0.006862
12.12864 6.88567 10.95604 -0.001556 -0.001827 0.001494
3.41002 8.49024 1.83338 -0.002683 0.001083 0.000652
6.21510 2.14945 8.83653 0.002310 -0.011513 0.001226
8.44658 7.44395 12.35979 0.011051 0.008543 0.001040
13.45348 13.01483 4.39471 0.002808 0.001172 -0.002156
12.34635 1.05351 10.90365 0.021930 0.004855 -0.008446
6.75508 5.62810 4.89985 0.002056 0.003237 -0.005189
3.78587 9.66788 9.47759 0.002225 0.003351 0.000590
12.11265 5.04167 7.33825 -0.000694 -0.004191 0.006598
9.35850 10.57858 4.66579 -0.005671 0.002088 0.001205
3.80740 11.09629 6.71831 0.003108 0.010355 -0.005202
12.24090 4.87120 12.11716 0.004848 0.000840 0.006280
12.59929 8.98609 10.07500 0.007078 0.003527 -0.002961
3.11130 6.24066 2.43927 -0.006936 0.004512 0.001467
3.33477 10.48957 0.60107 -0.005163 -0.001764 -0.001493
12.31353 11.47132 12.63916 -0.002567 -0.002983 0.015797
7.80016 1.04727 10.17926 0.002650 -0.004080 0.005104
4.82325 3.82668 7.98383 0.000760 0.001092 0.012093
9.80371 5.74324 13.27489 0.019386 -0.005600 0.011163
6.52726 8.42343 11.40318 0.004983 0.012394 -0.008138
10.98521 2.77609 2.61494 -0.018343 0.010037 -0.000104
12.00673 11.28747 5.04728 -0.008791 -0.001826 -0.000423
1.50636 1.26750 4.57979 0.009054 0.003815 -0.004634
10.41104 13.32004 10.30809 -0.002476 -0.000780 -0.006818
2.25847 3.71437 11.02496 -0.013416 -0.008428 -0.045487
1.23405 1.00991 10.84303 -0.005533 -0.024717 -0.007528
4.73990 4.42843 5.11436 0.033454 0.033885 0.007910
8.21612 7.44253 4.88219 -0.012271 -0.013202 0.011284
2.04833 8.09856 9.14958 0.009646 -0.000412 -0.004791
5.95763 10.59929 9.39182 0.005275 0.007308 -0.002102
6.23335 1.43978 3.14808 0.008336 -0.010801 -0.005855
10.58349 5.66192 9.00874 0.013472 0.008973 -0.002215
13.11679 4.90896 5.21363 0.006096 -0.003489 -0.009594
8.82297 10.87845 6.93333 -0.002677 -0.006148 -0.005605
10.29338 9.68823 2.71470 -0.000975 0.003317 0.018651
1.35537 9.91280 11.91707 0.000771 -0.001367 0.000906
1.04769 5.26708 0.46805 0.000483 -0.002785 0.006496
5.25087 10.35845 2.41173 -0.003775 -0.002030 -0.005426
5.40874 11.61909 4.54478 0.007135 -0.001100 -0.004799
2.23293 9.21450 6.18826 -0.004422 -0.000149 0.006772
2.08700 7.94177 4.05811 -0.011167 -0.003285 -0.000583
6.52250 11.56682 6.70100 0.002433 0.001519 -0.000703
7.54412 0.08762 7.70785 0.013626 0.000283 0.007530
3.63421 1.72689 8.49792 -0.000235 0.005435 0.005731
2.60695 13.15220 7.49520 -0.012418 0.004851 0.000381
5.40453 6.19391 9.69380 0.003701 0.008034 -0.004300
8.97584 3.30030 11.85397 0.003890 -0.003326 0.008689
10.33926 7.69362 0.77667 -0.004308 0.003293 -0.007592
12.08468 9.42763 0.84417 -0.001272 -0.002072 0.002897
10.19780 11.48546 11.04082 0.004846 -0.001914 -0.001909
8.45519 9.74328 10.93912 0.003333 -0.000938 -0.010546
1.24385 11.84561 0.10234 0.003116 -0.006470 -0.005888
1.80624 12.53622 2.42008 0.019447 -0.001120 0.003019
11.14162 13.06743 3.24935 -0.010506 0.007140 0.006854
10.58050 12.27815 0.97847 -0.013489 0.000099 -0.003084
1.47816 1.83054 7.61072 0.011910 -0.000715 -0.003001
10.98658 12.22775 7.70503 -0.009890 -0.005132 0.004739
9.86642 1.11495 11.93826 -0.002582 -0.007165 -0.010463
9.21989 1.89189 0.70879 -0.011190 -0.001775 -0.006621
13.34289 2.68174 1.64536 -0.001832 0.002825 0.009628
0.47587 1.85594 12.88899 0.023511 -0.001836 0.004883
9.01387 4.06896 1.18277 -0.006825 0.001699 0.007104
7.09712 5.24145 2.22814 -0.005258 0.002393 0.001993
8.54150 4.13883 6.12639 -0.002326 0.000069 0.000703
10.44257 2.90781 5.07074 0.003407 0.000602 0.003377
7.29201 9.10134 7.22449 0.004628 0.005710 -0.003267
3.17338 6.15470 7.16249 -0.006040 -0.007572 -0.004650
1.13645 10.14061 9.28812 -0.002247 -0.010655 -0.008397
13.50970 12.13339 9.93687 -0.011314 -0.007864 -0.009577
3.60223 0.32952 11.53813 -0.009461 -0.002204 -0.001836
4.77097 11.68443 11.02967 0.011496 0.002870 0.002110
13.30013 3.36721 11.21674 0.003819 -0.003468 -0.006703
11.58023 3.42748 9.42308 -0.000144 -0.000013 0.001880
1.17901 5.01099 6.92165 -0.002424 0.001784 -0.000452
2.91343 4.40112 8.57645 0.014323 -0.003100 -0.008942
11.88290 7.29137 3.71947 -0.003314 -0.000910 -0.004613
9.78757 8.42184 8.21569 -0.003878 0.000676 0.003398
7.83898 10.64468 2.44773 -0.001125 -0.001775 0.003535
6.40817 12.53636 1.73168 -0.000794 -0.002254 -0.003895
7.89437 1.43259 5.00391 0.000358 -0.000887 -0.002934
9.33660 13.00345 5.72755 0.001161 0.000919 0.006320
4.03037 2.70195 3.03964 0.011803 -0.002704 -0.002271
2.85708 3.44511 0.96297 -0.001914 0.007494 0.008402
5.90731 1.54341 12.05026 0.000931 -0.003888 -0.004296
7.09954 0.86832 0.62214 0.006674 -0.006097 -0.002531
11.34260 6.63440 10.34822 0.000982 -0.004230 -0.001089
3.78175 2.87282 12.20003 -0.000174 -0.004528 0.011312
-----------------------------------------------------------------------------------
total drift: -0.016101 -0.042838 0.058942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6097165213 eV
energy without entropy= -1428.6584150028 energy(sigma->0) = -1428.62594935
d Force = 0.5402604E-03[ 0.116E-03, 0.964E-03] d Energy = 0.5602842E-03-0.200E-04
d Force =-0.3165563E+00[-0.317E+00,-0.316E+00] d Ewald =-0.3165547E+00-0.155E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000560 1 .order -0.000540 -0.000964 -0.000116
(g-gl).g = 0.180E-02 g.g = 0.191E-02 gl.gl = 0.265E-02
g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho = 0.120E-03
gamma = 0.67654
trial = 0.48389
opt step = 0.55017 (harmonic = 0.55017) maximal distance =0.00142853
next E = -1428.609704 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6411174E-05 (-0.2907574E-03)
number of electron 691.9999999 magnetization
augmentation part 29.5017247 magnetization
free energy = -0.142860972576E+04 energy without entropy= -0.142865840111E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.5087735E-05 (-0.6748707E-05)
number of electron 691.9999999 magnetization
augmentation part 29.5017247 magnetization
free energy = -0.142860973085E+04 energy without entropy= -0.142865841585E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1580 2 -55.2443 3 -55.2624 4 -57.1811 5 -55.1045
6 -55.3087 7 -55.3252 8 -55.2093 9 -57.2456 10 -57.2652
11 -55.3611 12 -54.4436 13 -54.3235 14 -55.8737 15 -54.3777
16 -54.4927 17 -55.6905 18 -54.2727 19 -54.3670 20 -55.4150
21 -54.4209 22 -54.2603 23 -57.4362 24 -55.5439 25 -55.5398
26 -57.4761 27 -55.4430 28 -55.5509 29 -55.5144 30 -55.3637
31 -57.4095 32 -57.4621 33 -55.3337 34 -54.1359 35 -54.0852
36 -55.4446 37 -53.8978 38 -54.1579 39 -55.5898 40 -54.1588
41 -54.3212 42 -55.2691 43 -54.2811 44 -54.1379 45 -57.3192
46 -55.3452 47 -55.4271 48 -57.3138 49 -55.2951 50 -55.4997
51 -55.2678 52 -55.2133 53 -56.9552 54 -57.5136 55 -55.3875
56 -54.2197 57 -54.3058 58 -55.7170 59 -54.1943 60 -54.2863
61 -55.9989 62 -54.4045 63 -54.5801 64 -55.4273 65 -54.6844
66 -54.5278 67 -57.2377 68 -55.4083 69 -55.4072 70 -57.2962
71 -55.2479 72 -55.3537 73 -55.3977 74 -55.3283 75 -57.3370
76 -57.1934 77 -55.3294 78 -54.1892 79 -54.2401 80 -55.7677
81 -54.1556 82 -54.2041 83 -56.4598 84 -55.0432 85 -55.0381
86 -56.0553 87 -55.1975 88 -54.6383 89 -57.8797 90 -55.6105
91 -55.6165 92 -57.7286 93 -55.4250 94 -55.4522 95 -55.4338
96 -55.4117 97 -57.3574 98 -57.3040 99 -55.4619 100 -54.5568
101 -54.4433 102 -55.8742 103 -54.3267 104 -54.5328 105 -55.4754
106 -53.8041 107 -53.8624 108 -53.6699 109 -53.9945 110 -54.0580
111 -70.2846 112 -70.6191 113 -70.9143 114 -70.8738 115 -70.6964
116 -70.5771 117 -70.6092 118 -70.7047 119 -71.1962 120 -70.8055
121 -77.2665 122 -75.8494 123 -75.8236 124 -75.9461 125 -76.0009
126 -76.8691 127 -76.1103 128 -76.1948 129 -76.1529 130 -76.1662
131 -77.3132 132 -76.0990 133 -75.9512 134 -75.5366 135 -75.7597
136 -77.2017 137 -75.8654 138 -76.0291 139 -76.0217 140 -75.9019
141 -77.1361 142 -76.6978 143 -76.4517 144 -76.0704 145 -75.9915
146 -37.9633 147 -38.1137 148 -37.6253 149 -37.6370 150 -37.7606
151 -37.7705 152 -37.4963 153 -37.5156 154 -37.7550 155 -37.6576
156 -38.4144 157 -38.2264 158 -37.2899 159 -37.4197 160 -36.9675
161 -37.2913 162 -37.3501 163 -37.4363 164 -37.5926 165 -37.4498
166 -38.2996 167 -38.1307 168 -37.2617 169 -37.7285 170 -37.4230
171 -37.4516 172 -37.6326 173 -37.7339 174 -38.0421 175 -37.8792
176 -38.1819 177 -38.2711 178 -37.2854 179 -37.6855 180 -37.3828
181 -37.2159 182 -37.8807 183 -38.1148 184 -38.1946 185 -37.7585
186 -38.3387 187 -38.3731 188 -37.7108 189 -37.7536 190 -37.6081
191 -37.8209 192 -36.8949 193 -37.0508 194 -37.3518 195 -37.5837
196 -39.8674 197 -36.8309
E-fermi : -0.4035 XC(G=0): -7.3481 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9881 2.00000
2 -22.6636 2.00000
3 -22.6586 2.00000
4 -22.6263 2.00000
5 -22.6167 2.00000
6 -22.5795 2.00000
7 -22.5500 2.00000
8 -22.5335 2.00000
9 -22.4688 2.00000
10 -22.4458 2.00000
11 -22.3978 2.00000
12 -22.3944 2.00000
13 -22.3557 2.00000
14 -22.2782 2.00000
15 -22.2309 2.00000
16 -22.1085 2.00000
17 -22.0968 2.00000
18 -21.9787 2.00000
19 -21.9386 2.00000
20 -21.8928 2.00000
21 -21.8924 2.00000
22 -21.8629 2.00000
23 -21.8008 2.00000
24 -21.7474 2.00000
25 -21.4859 2.00000
26 -20.2752 2.00000
27 -19.9490 2.00000
28 -19.8821 2.00000
29 -19.8701 2.00000
30 -19.7734 2.00000
31 -19.7347 2.00000
32 -19.7259 2.00000
33 -19.6921 2.00000
34 -19.6489 2.00000
35 -19.3887 2.00000
36 -18.1634 2.00000
37 -18.1019 2.00000
38 -17.9776 2.00000
39 -17.9322 2.00000
40 -17.7504 2.00000
41 -17.2836 2.00000
42 -17.1339 2.00000
43 -17.1159 2.00000
44 -16.9769 2.00000
45 -16.9043 2.00000
46 -16.8465 2.00000
47 -16.7680 2.00000
48 -16.6914 2.00000
49 -16.5926 2.00000
50 -16.4044 2.00000
51 -16.0222 2.00000
52 -15.9544 2.00000
53 -15.8619 2.00000
54 -15.7553 2.00000
55 -15.6232 2.00000
56 -15.3653 2.00000
57 -15.2739 2.00000
58 -15.2539 2.00000
59 -15.0702 2.00000
60 -15.0069 2.00000
61 -14.9909 2.00000
62 -14.7830 2.00000
63 -14.7523 2.00000
64 -14.7227 2.00000
65 -14.4247 2.00000
66 -14.3346 2.00000
67 -14.2940 2.00000
68 -14.2211 2.00000
69 -14.1982 2.00000
70 -14.1766 2.00000
71 -14.0870 2.00000
72 -14.0312 2.00000
73 -13.9894 2.00000
74 -13.9723 2.00000
75 -13.9274 2.00000
76 -13.8690 2.00000
77 -13.7154 2.00000
78 -13.6451 2.00000
79 -13.4943 2.00000
80 -13.3893 2.00000
81 -13.0458 2.00000
82 -12.9223 2.00000
83 -12.8847 2.00000
84 -12.7866 2.00000
85 -12.6646 2.00000
86 -12.5646 2.00000
87 -12.5512 2.00000
88 -12.5090 2.00000
89 -12.4519 2.00000
90 -12.2921 2.00000
91 -12.1734 2.00000
92 -12.0016 2.00000
93 -11.9655 2.00000
94 -11.7419 2.00000
95 -11.7017 2.00000
96 -11.6208 2.00000
97 -11.4608 2.00000
98 -11.4503 2.00000
99 -11.3256 2.00000
100 -11.2076 2.00000
101 -11.1706 2.00000
102 -11.0726 2.00000
103 -11.0417 2.00000
104 -10.9933 2.00000
105 -10.9752 2.00000
106 -10.8990 2.00000
107 -10.8360 2.00000
108 -10.6916 2.00000
109 -10.6516 2.00000
110 -10.5735 2.00000
111 -10.5464 2.00000
112 -10.5317 2.00000
113 -10.4241 2.00000
114 -10.3796 2.00000
115 -10.3371 2.00000
116 -10.2699 2.00000
117 -10.2669 2.00000
118 -10.2025 2.00000
119 -10.1858 2.00000
120 -10.1049 2.00000
121 -10.0567 2.00000
122 -10.0068 2.00000
123 -9.9220 2.00000
124 -9.8026 2.00000
125 -9.7155 2.00000
126 -9.5739 2.00000
127 -9.4750 2.00000
128 -9.4232 2.00000
129 -9.3323 2.00000
130 -9.2216 2.00000
131 -9.1772 2.00000
132 -9.1177 2.00000
133 -9.0982 2.00000
134 -9.0436 2.00000
135 -8.9490 2.00000
136 -8.8607 2.00000
137 -8.8167 2.00000
138 -8.8007 2.00000
139 -8.7883 2.00000
140 -8.7076 2.00000
141 -8.6974 2.00000
142 -8.4657 2.00000
143 -8.4029 2.00000
144 -8.3464 2.00000
145 -8.2839 2.00000
146 -8.1410 2.00000
147 -8.1061 2.00000
148 -8.0803 2.00000
149 -8.0099 2.00000
150 -7.9042 2.00000
151 -7.8602 2.00000
152 -7.8411 2.00000
153 -7.7959 2.00000
154 -7.7835 2.00000
155 -7.7105 2.00000
156 -7.6683 2.00000
157 -7.6228 2.00000
158 -7.5710 2.00000
159 -7.5258 2.00000
160 -7.4213 2.00000
161 -7.3894 2.00000
162 -7.3437 2.00000
163 -7.2950 2.00000
164 -7.2148 2.00000
165 -7.1943 2.00000
166 -7.1585 2.00000
167 -7.1395 2.00000
168 -7.1235 2.00000
169 -7.1152 2.00000
170 -7.0996 2.00000
171 -7.0555 2.00000
172 -7.0322 2.00000
173 -7.0236 2.00000
174 -7.0038 2.00000
175 -6.9625 2.00000
176 -6.9352 2.00000
177 -6.9134 2.00000
178 -6.8887 2.00000
179 -6.8553 2.00000
180 -6.8218 2.00000
181 -6.8125 2.00000
182 -6.7960 2.00000
183 -6.7481 2.00000
184 -6.7405 2.00000
185 -6.6909 2.00000
186 -6.6849 2.00000
187 -6.6620 2.00000
188 -6.6368 2.00000
189 -6.5884 2.00000
190 -6.5730 2.00000
191 -6.5252 2.00000
192 -6.4786 2.00000
193 -6.4601 2.00000
194 -6.4393 2.00000
195 -6.3987 2.00000
196 -6.3821 2.00000
197 -6.3779 2.00000
198 -6.3556 2.00000
199 -6.3361 2.00000
200 -6.2950 2.00000
201 -6.2712 2.00000
202 -6.2289 2.00000
203 -6.1971 2.00000
204 -6.1840 2.00000
205 -6.1464 2.00000
206 -6.1273 2.00000
207 -6.1046 2.00000
208 -6.0996 2.00000
209 -6.0522 2.00000
210 -6.0261 2.00000
211 -6.0069 2.00000
212 -5.9937 2.00000
213 -5.9519 2.00000
214 -5.9455 2.00000
215 -5.9206 2.00000
216 -5.9051 2.00000
217 -5.8918 2.00000
218 -5.8702 2.00000
219 -5.8518 2.00000
220 -5.8277 2.00000
221 -5.8014 2.00000
222 -5.7692 2.00000
223 -5.7574 2.00000
224 -5.7129 2.00000
225 -5.6936 2.00000
226 -5.6840 2.00000
227 -5.6400 2.00000
228 -5.6192 2.00000
229 -5.5764 2.00000
230 -5.5533 2.00000
231 -5.5330 2.00000
232 -5.5206 2.00000
233 -5.5178 2.00000
234 -5.4627 2.00000
235 -5.4507 2.00000
236 -5.3999 2.00000
237 -5.3793 2.00000
238 -5.3573 2.00000
239 -5.3285 2.00000
240 -5.3098 2.00000
241 -5.2848 2.00000
242 -5.2563 2.00000
243 -5.2406 2.00000
244 -5.2135 2.00000
245 -5.1889 2.00000
246 -5.1791 2.00000
247 -5.1186 2.00000
248 -5.1036 2.00000
249 -5.0958 2.00000
250 -5.0788 2.00000
251 -5.0565 2.00000
252 -5.0135 2.00000
253 -4.9807 2.00000
254 -4.9664 2.00000
255 -4.9392 2.00000
256 -4.9195 2.00000
257 -4.8525 2.00000
258 -4.8418 2.00000
259 -4.8186 2.00000
260 -4.7850 2.00000
261 -4.7714 2.00000
262 -4.7385 2.00000
263 -4.6946 2.00000
264 -4.6444 2.00000
265 -4.6290 2.00000
266 -4.5626 2.00000
267 -4.4919 2.00000
268 -4.4012 2.00000
269 -4.3421 2.00000
270 -4.3174 2.00000
271 -4.2933 2.00000
272 -4.1486 2.00000
273 -4.1456 2.00000
274 -4.1117 2.00000
275 -4.0816 2.00000
276 -3.9943 2.00000
277 -3.9931 2.00000
278 -3.8709 2.00000
279 -3.8161 2.00000
280 -3.7137 2.00000
281 -3.6070 2.00000
282 -3.5655 2.00000
283 -3.4519 2.00000
284 -3.4444 2.00000
285 -3.4270 2.00000
286 -3.4071 2.00000
287 -3.2711 2.00000
288 -3.1364 2.00000
289 -3.0667 2.00000
290 -2.9894 2.00000
291 -2.9324 2.00000
292 -2.9054 2.00000
293 -2.8740 2.00000
294 -2.8696 2.00000
295 -2.8504 2.00000
296 -2.8148 2.00000
297 -2.7847 2.00000
298 -2.7560 2.00000
299 -2.7448 2.00000
300 -2.6835 2.00000
301 -2.6373 2.00000
302 -2.6306 2.00000
303 -2.6023 2.00000
304 -2.5641 2.00000
305 -2.5187 2.00000
306 -2.4953 2.00000
307 -2.4762 2.00000
308 -2.3945 2.00000
309 -2.3809 2.00000
310 -2.3739 2.00000
311 -2.3577 2.00000
312 -2.3251 2.00000
313 -2.3018 2.00000
314 -2.2953 2.00000
315 -2.2391 2.00000
316 -2.2247 2.00000
317 -2.1937 2.00000
318 -2.0776 2.00000
319 -1.9914 2.00000
320 -1.9423 2.00000
321 -1.8989 2.00000
322 -1.8640 2.00000
323 -1.8515 2.00000
324 -1.8199 2.00000
325 -1.8086 2.00000
326 -1.7960 2.00000
327 -1.7778 2.00000
328 -1.7473 2.00000
329 -1.6899 2.00000
330 -1.6500 2.00000
331 -1.6441 2.00000
332 -1.5655 2.00000
333 -1.5537 2.00000
334 -1.5080 2.00000
335 -1.4982 2.00000
336 -1.4740 2.00000
337 -1.4571 2.00000
338 -1.4145 2.00000
339 -1.3945 2.00000
340 -1.3199 2.00000
341 -1.2120 2.00000
342 -0.9035 2.00232
343 -0.7305 2.04295
344 -0.6554 2.07057
345 -0.5622 1.97674
346 -0.5401 1.90742
347 0.4892 -0.00000
348 0.5875 -0.00000
349 0.7849 -0.00000
350 0.8422 -0.00000
351 1.0199 -0.00000
352 1.1462 -0.00000
353 1.6032 -0.00000
354 1.6206 -0.00000
355 1.7693 -0.00000
356 1.7937 -0.00000
357 1.8458 -0.00000
358 1.9100 -0.00000
359 1.9251 -0.00000
360 2.1118 -0.00000
361 2.1723 -0.00000
362 2.6803 -0.00000
363 2.9168 -0.00000
364 3.0129 -0.00000
365 3.0243 -0.00000
366 3.0769 -0.00000
367 3.1642 -0.00000
368 3.1914 -0.00000
369 3.2231 -0.00000
370 3.3024 -0.00000
371 3.3165 -0.00000
372 3.3553 -0.00000
373 3.3802 -0.00000
374 3.4748 -0.00000
375 3.5431 -0.00000
376 3.5472 -0.00000
377 3.5857 -0.00000
378 3.6113 -0.00000
379 3.6859 -0.00000
380 3.7743 -0.00000
381 3.8139 -0.00000
382 3.9886 -0.00000
383 4.0699 -0.00000
384 4.1684 -0.00000
385 4.3958 -0.00000
386 4.5596 -0.00000
387 4.5946 -0.00000
388 4.6259 -0.00000
389 4.6469 -0.00000
390 4.6639 -0.00000
391 4.7206 -0.00000
392 4.7550 -0.00000
393 4.7957 -0.00000
394 4.8184 -0.00000
395 4.8659 -0.00000
396 4.9350 0.00000
397 4.9530 0.00000
398 4.9796 0.00000
399 5.0018 0.00000
400 5.0257 0.00000
401 5.0393 0.00000
402 5.0871 0.00000
403 5.1003 0.00000
404 5.1316 0.00000
405 5.2160 0.00000
406 5.2393 0.00000
407 5.3649 0.00000
408 5.4141 0.00000
409 5.4606 0.00000
410 5.5271 0.00000
411 5.6008 0.00000
412 5.6611 0.00000
413 5.7008 0.00000
414 5.7947 0.00000
415 5.8717 0.00000
416 5.9387 0.00000
417 5.9813 0.00000
418 6.0783 0.00000
419 6.1459 0.00000
420 6.1666 0.00000
421 6.2092 0.00000
422 6.2710 0.00000
423 6.3205 0.00000
424 6.3555 0.00000
425 6.3619 0.00000
426 6.4257 0.00000
427 6.5074 0.00000
428 6.5569 0.00000
429 6.5901 0.00000
430 6.6664 0.00000
431 6.6965 0.00000
432 6.7131 0.00000
433 6.7276 0.00000
434 6.7723 0.00000
435 6.7874 0.00000
436 6.8470 0.00000
437 6.8786 0.00000
438 6.9088 0.00000
439 6.9307 0.00000
440 6.9902 0.00000
441 6.9993 0.00000
442 7.0299 0.00000
443 7.0733 0.00000
444 7.1254 0.00000
445 7.1371 0.00000
446 7.1709 0.00000
447 7.1895 0.00000
448 7.2218 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.120 -4.354 -0.451 -0.031 -0.316 -0.105 -0.003 -0.070
-4.354 2.231 0.285 0.052 0.242 0.067 0.003 0.046
-0.451 0.285 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.031 0.052 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.316 0.242 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3751.51869 104.38896 -2964.26192 -202.30189 2266.72689 1115.28884
Hartree 6027.59000 9681.71149 6538.79741 -322.66481 1159.26527 205.68066
E(xc) -2772.14997 -2774.23548 -2771.99368 0.97958 5.80176 4.87690
Local -10903.82197-18510.06551-12264.21153 551.60495 -3354.65409 -1241.93023
n-local -1259.83043 -1258.39768 -1257.51297 -8.13855 0.02039 -5.15545
augment 137.06438 139.38496 140.83577 -0.37309 2.27098 0.26184
Kinetic 11605.83890 11703.86366 11662.60668 -16.92502 -81.25271 -74.98708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.0134013 -17.5352106 -19.9258511 2.1811704 -1.8215149 4.0354855
in kB -13.7046071 -11.4361863 -12.9953241 1.4225248 -1.1879631 2.6318797
external PRESSURE = -12.7120392 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.483E+02 -.133E+02 -.768E+02 0.519E+02 0.144E+02 0.791E+02 -.355E+01 -.113E+01 -.226E+01 -.162E-02 -.272E-04 -.913E-03
-.553E+02 0.703E+02 -.959E+02 0.558E+02 -.709E+02 0.965E+02 -.522E+00 0.651E+00 -.580E+00 -.982E-04 0.539E-03 -.315E-03
-.517E+02 -.256E+02 -.184E+02 0.524E+02 0.267E+02 0.182E+02 -.609E+00 -.105E+01 0.210E+00 0.211E-03 0.114E-02 -.379E-03
-.296E+02 -.343E+01 -.336E+01 0.332E+02 0.427E+01 0.601E+01 -.355E+01 -.852E+00 -.263E+01 -.162E-02 0.157E-02 -.143E-02
-.544E+02 -.761E+02 -.457E+01 0.545E+02 0.795E+02 0.291E+01 -.171E+00 -.338E+01 0.166E+01 0.469E-03 0.659E-03 -.844E-04
-.592E+02 -.831E+01 0.226E+01 0.587E+02 0.880E+01 -.340E+01 0.529E+00 -.487E+00 0.113E+01 0.438E-03 0.450E-03 -.117E-03
-.396E+02 0.109E+03 -.435E+02 0.391E+02 -.110E+03 0.432E+02 0.454E+00 0.108E+01 0.272E+00 0.884E-03 0.119E-02 0.353E-03
-.355E+02 0.149E+03 -.125E+03 0.353E+02 -.152E+03 0.126E+03 0.252E+00 0.293E+01 -.118E+01 0.148E-03 0.906E-03 0.112E-03
-.947E+01 0.696E+02 0.265E+02 0.694E+01 -.704E+02 -.300E+02 0.253E+01 0.787E+00 0.346E+01 0.140E-02 0.120E-02 0.423E-03
-.442E+02 0.225E+02 0.221E+02 0.413E+02 -.245E+02 -.250E+02 0.289E+01 0.194E+01 0.286E+01 0.152E-02 0.175E-04 0.713E-03
-.338E+02 0.230E+02 0.839E+01 0.351E+02 -.204E+02 -.285E+01 -.133E+01 -.251E+01 -.554E+01 0.881E-03 -.447E-03 0.348E-03
-.977E+02 -.438E+02 0.117E+03 0.993E+02 0.445E+02 -.118E+03 -.152E+01 -.690E+00 0.128E+01 0.462E-03 -.784E-03 0.205E-03
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.917E+02 -.931E+02 -.195E+01 -.145E+01 0.600E+00 -.297E-03 -.517E-03 0.910E-03
0.362E+02 -.355E+01 0.101E+03 -.363E+02 0.330E+00 -.108E+03 0.125E+00 0.323E+01 0.674E+01 -.731E-04 0.131E-03 0.139E-02
0.147E+03 0.609E+02 -.538E+01 -.149E+03 -.615E+02 0.643E+01 0.135E+01 0.621E+00 -.105E+01 0.303E-03 0.226E-03 0.929E-03
0.129E+03 0.997E+02 0.415E+01 -.130E+03 -.101E+03 -.414E+01 0.146E+01 0.896E+00 -.844E-02 0.372E-03 -.650E-03 0.388E-03
-.132E+02 -.721E+02 0.709E+02 0.168E+02 0.787E+02 -.692E+02 -.362E+01 -.654E+01 -.170E+01 -.481E-03 -.147E-02 0.205E-03
-.104E+03 0.103E+02 0.630E+02 0.106E+03 -.119E+02 -.633E+02 -.195E+01 0.161E+01 0.284E+00 -.487E-03 -.464E-03 0.890E-03
-.140E+03 -.165E+02 0.237E+02 0.142E+03 0.161E+02 -.240E+02 -.225E+01 0.407E+00 0.334E+00 -.442E-03 -.669E-03 0.401E-04
-.256E+02 -.253E+01 0.363E+02 0.231E+02 -.282E+01 -.394E+02 0.254E+01 0.535E+01 0.314E+01 0.460E-03 -.740E-03 -.572E-03
0.633E+02 -.843E+02 0.126E+02 -.647E+02 0.851E+02 -.119E+02 0.144E+01 -.847E+00 -.730E+00 0.398E-03 -.903E-03 -.693E-03
0.925E+02 -.606E+02 0.642E+02 -.945E+02 0.606E+02 -.643E+02 0.198E+01 -.644E-01 0.609E-01 0.255E-03 -.151E-02 -.250E-03
-.344E+02 -.165E+02 -.260E+02 0.354E+02 0.200E+02 0.283E+02 -.932E+00 -.353E+01 -.232E+01 0.916E-03 -.959E-04 -.591E-03
-.432E+02 0.293E+02 -.465E+02 0.441E+02 -.293E+02 0.474E+02 -.962E+00 -.349E-01 -.913E+00 0.360E-03 -.212E-03 -.116E-02
0.351E+02 -.468E+02 -.111E+02 -.356E+02 0.479E+02 0.114E+02 0.475E+00 -.109E+01 -.334E+00 0.746E-03 0.264E-03 -.354E-03
-.286E+02 -.312E+02 -.227E+02 0.302E+02 0.342E+02 0.257E+02 -.156E+01 -.296E+01 -.295E+01 0.787E-03 -.579E-03 -.149E-02
0.107E+03 -.648E+02 -.278E+01 -.109E+03 0.666E+02 0.151E+01 0.231E+01 -.178E+01 0.126E+01 -.186E-03 0.238E-03 -.224E-03
0.987E+02 -.196E+02 -.289E+02 -.996E+02 0.196E+02 0.281E+02 0.901E+00 0.139E-02 0.759E+00 0.251E-03 0.857E-03 0.101E-02
0.289E+02 0.529E+02 -.656E+02 -.285E+02 -.541E+02 0.655E+02 -.389E+00 0.124E+01 0.122E+00 -.334E-03 0.877E-03 0.817E-05
-.477E+02 0.838E+02 -.774E+02 0.501E+02 -.859E+02 0.790E+02 -.247E+01 0.213E+01 -.167E+01 0.658E-03 0.399E-03 -.280E-03
0.830E+02 0.261E+02 -.407E+02 -.851E+02 -.290E+02 0.382E+02 0.205E+01 0.298E+01 0.247E+01 -.861E-03 0.129E-02 0.260E-03
0.648E+02 0.178E+02 -.497E+02 -.660E+02 -.216E+02 0.480E+02 0.127E+01 0.372E+01 0.173E+01 -.918E-03 -.231E-03 0.740E-03
0.790E+02 -.553E+02 -.584E+02 -.748E+02 0.607E+02 0.593E+02 -.418E+01 -.546E+01 -.869E+00 -.499E-03 0.470E-03 0.291E-03
0.265E+02 0.603E+02 -.141E+03 -.260E+02 -.616E+02 0.144E+03 -.416E+00 0.134E+01 -.252E+01 -.947E-03 -.526E-03 0.124E-03
-.401E+02 0.548E+02 -.125E+03 0.412E+02 -.553E+02 0.127E+03 -.106E+01 0.469E+00 -.147E+01 0.409E-03 0.991E-03 -.292E-03
0.708E+02 0.118E+02 -.263E+01 -.762E+02 -.165E+02 0.239E+01 0.540E+01 0.467E+01 0.233E+00 0.219E-03 0.888E-03 -.156E-03
0.117E+03 -.867E+02 0.777E+02 -.117E+03 0.893E+02 -.799E+02 0.630E+00 -.261E+01 0.215E+01 0.143E-03 0.537E-03 0.401E-03
0.135E+03 -.806E+02 0.657E+02 -.136E+03 0.815E+02 -.677E+02 0.106E+01 -.963E+00 0.204E+01 -.729E-03 0.281E-04 0.551E-03
-.426E+02 -.828E+01 -.545E+02 0.443E+02 0.105E+02 0.609E+02 -.170E+01 -.222E+01 -.638E+01 -.192E-04 0.204E-03 -.349E-03
-.163E+03 0.330E+01 0.284E+01 0.165E+03 -.394E+01 -.397E+01 -.203E+01 0.639E+00 0.114E+01 -.111E-02 0.741E-03 0.698E-03
-.189E+03 -.177E+02 -.242E+02 0.191E+03 0.173E+02 0.243E+02 -.218E+01 0.378E+00 -.131E+00 -.106E-02 0.997E-04 -.113E-03
-.770E+02 -.295E+02 0.196E+02 0.763E+02 0.286E+02 -.261E+02 0.708E+00 0.979E+00 0.650E+01 0.579E-03 0.249E-03 0.342E-03
0.808E+02 -.504E+02 -.401E+02 -.822E+02 0.509E+02 0.407E+02 0.141E+01 -.501E+00 -.666E+00 0.348E-03 0.211E-03 -.372E-03
0.129E+03 -.993E+01 -.153E+02 -.131E+03 0.102E+02 0.150E+02 0.212E+01 -.248E+00 0.302E+00 0.783E-03 0.228E-03 -.425E-03
-.293E+02 -.787E+01 -.354E+02 0.291E+02 0.988E+01 0.393E+02 0.263E+00 -.198E+01 -.388E+01 0.101E-02 0.693E-03 0.507E-03
0.485E+02 0.301E+02 0.858E+01 -.493E+02 -.304E+02 -.760E+01 0.850E+00 0.297E+00 -.989E+00 0.639E-03 0.656E-03 -.921E-03
-.521E+02 -.605E+02 0.580E+02 0.527E+02 0.615E+02 -.576E+02 -.622E+00 -.973E+00 -.466E+00 -.906E-03 0.284E-03 0.134E-03
-.406E+02 -.478E+02 0.123E+02 0.398E+02 0.484E+02 -.824E+01 0.751E+00 -.694E+00 -.409E+01 -.619E-03 0.176E-03 0.256E-05
-.103E+03 -.784E+02 0.988E+02 0.105E+03 0.803E+02 -.989E+02 -.243E+01 -.184E+01 0.126E+00 -.104E-02 0.405E-03 -.800E-03
-.197E+02 -.173E+02 0.917E+02 0.205E+02 0.173E+02 -.923E+02 -.777E+00 0.672E-01 0.628E+00 -.800E-03 0.809E-03 -.595E-03
0.113E+03 0.453E+02 0.794E+02 -.114E+03 -.460E+02 -.797E+02 0.904E+00 0.698E+00 0.312E+00 -.493E-03 0.814E-03 -.293E-03
0.139E+03 0.834E+02 0.268E+02 -.141E+03 -.857E+02 -.265E+02 0.258E+01 0.225E+01 -.265E+00 -.723E-03 0.124E-03 0.741E-05
0.743E+02 0.296E+02 0.628E+02 -.731E+02 -.308E+02 -.664E+02 -.121E+01 0.116E+01 0.360E+01 -.904E-03 -.568E-03 0.124E-03
-.181E+02 -.442E+02 0.121E+02 0.171E+02 0.476E+02 -.166E+02 0.100E+01 -.338E+01 0.452E+01 -.278E-03 0.201E-03 -.701E-03
0.378E+02 -.163E+02 -.690E+02 -.396E+02 0.180E+02 0.747E+02 0.171E+01 -.174E+01 -.571E+01 0.361E-03 -.517E-03 0.462E-03
0.161E+03 0.211E+02 0.506E+01 -.164E+03 -.218E+02 -.656E+01 0.243E+01 0.746E+00 0.154E+01 0.495E-04 -.316E-03 0.116E-02
0.157E+03 0.155E+02 -.277E+02 -.159E+03 -.161E+02 0.274E+02 0.152E+01 0.610E+00 0.255E+00 0.143E-02 -.449E-03 0.509E-03
-.155E+02 -.383E+02 -.259E+02 0.173E+02 0.365E+02 0.186E+02 -.177E+01 0.179E+01 0.726E+01 -.208E-03 -.391E-03 0.142E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.171E+01 -.712E+00 -.880E+00 -.820E-03 -.913E-03 0.396E-03
-.144E+03 -.396E+02 -.996E+02 0.147E+03 0.393E+02 0.999E+02 -.228E+01 0.281E+00 -.344E+00 -.134E-02 -.714E-03 0.387E-03
0.271E+01 -.252E+02 -.154E+02 -.872E+01 0.286E+02 0.178E+02 0.602E+01 -.344E+01 -.242E+01 0.230E-02 -.741E-03 0.114E-03
0.369E+02 -.371E+02 0.105E+03 -.374E+02 0.377E+02 -.107E+03 0.462E+00 -.545E+00 0.262E+01 0.219E-02 -.506E-04 0.287E-03
0.970E+02 -.619E+02 0.127E+03 -.979E+02 0.629E+02 -.129E+03 0.878E+00 -.924E+00 0.110E+01 0.434E-03 0.143E-02 0.123E-02
0.314E+02 0.405E+02 0.475E+02 -.277E+02 -.443E+02 -.505E+02 -.365E+01 0.386E+01 0.303E+01 0.882E-03 0.825E-03 -.487E-03
-.167E+02 0.501E+02 -.115E+03 0.167E+02 -.499E+02 0.116E+03 0.357E-01 -.206E+00 -.927E+00 0.277E-03 0.697E-03 0.248E-03
-.756E+02 0.540E+02 -.951E+02 0.765E+02 -.548E+02 0.963E+02 -.966E+00 0.785E+00 -.114E+01 0.185E-02 -.537E-03 -.113E-02
0.556E+02 -.142E+01 0.405E+02 -.573E+02 0.409E+01 -.377E+02 0.167E+01 -.271E+01 -.281E+01 -.467E-03 0.126E-02 0.481E-03
0.828E+02 0.513E+02 0.436E+02 -.839E+02 -.519E+02 -.431E+02 0.111E+01 0.555E+00 -.405E+00 0.919E-03 0.770E-03 -.841E-03
-.303E+02 -.231E+02 0.200E+02 0.305E+02 0.240E+02 -.193E+02 -.161E+00 -.952E+00 -.659E+00 -.794E-03 0.730E-03 0.109E-03
0.393E+02 -.101E+02 0.203E+02 -.417E+02 0.119E+02 -.172E+02 0.244E+01 -.175E+01 -.306E+01 -.221E-03 0.315E-03 -.117E-02
-.117E+03 -.446E+02 -.453E+01 0.120E+03 0.467E+02 0.445E+01 -.264E+01 -.211E+01 0.680E-01 -.240E-04 -.550E-03 -.345E-03
-.800E+02 0.189E+02 -.192E+02 0.810E+02 -.186E+02 0.188E+02 -.108E+01 -.253E+00 0.355E+00 -.387E-03 0.217E-03 0.949E-03
0.578E+02 0.927E+02 0.172E+00 -.584E+02 -.935E+02 -.908E+00 0.568E+00 0.760E+00 0.730E+00 0.114E-02 0.415E-03 -.115E-03
0.139E+03 0.971E+02 0.386E+02 -.141E+03 -.988E+02 -.388E+02 0.239E+01 0.177E+01 0.197E+00 0.238E-03 0.139E-02 0.412E-03
-.730E+01 0.756E+02 0.296E+01 0.976E+01 -.778E+02 -.565E+01 -.246E+01 0.225E+01 0.268E+01 0.127E-02 0.134E-02 0.123E-03
-.528E+02 0.451E+02 -.430E+02 0.540E+02 -.480E+02 0.401E+02 -.120E+01 0.289E+01 0.293E+01 0.839E-03 -.743E-03 -.126E-03
-.185E+02 0.117E+01 -.744E+02 0.155E+02 0.415E+01 0.765E+02 0.300E+01 -.531E+01 -.209E+01 0.829E-03 -.108E-03 0.590E-03
0.771E+02 0.656E+02 0.532E+02 -.789E+02 -.672E+02 -.547E+02 0.177E+01 0.165E+01 0.147E+01 0.546E-04 0.257E-03 0.915E-03
0.715E+02 0.624E+02 0.149E+02 -.735E+02 -.633E+02 -.153E+02 0.206E+01 0.828E+00 0.333E+00 0.386E-03 -.735E-04 0.110E-02
-.751E+02 0.326E+02 -.641E+02 0.784E+02 -.392E+02 0.628E+02 -.330E+01 0.656E+01 0.133E+01 -.175E-03 -.147E-02 -.408E-03
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.675E+02 0.145E+03 -.171E+01 -.119E+01 -.887E+00 0.234E-03 -.109E-02 -.177E-03
-.154E+03 -.244E+02 -.147E+03 0.156E+03 0.246E+02 0.148E+03 -.255E+01 -.114E+00 -.147E+01 0.349E-03 -.972E-03 0.117E-04
-.482E+02 -.550E+02 0.336E+02 0.453E+02 0.549E+02 -.374E+02 0.297E+01 0.117E+00 0.389E+01 -.223E-04 0.598E-03 -.100E-03
0.104E+01 -.707E+02 -.456E+02 -.357E+00 0.720E+02 0.476E+02 -.662E+00 -.122E+01 -.199E+01 -.914E-03 -.108E-02 0.211E-03
0.118E+03 0.211E+01 0.137E+02 -.120E+03 -.322E+01 -.130E+02 0.199E+01 0.111E+01 -.748E+00 -.174E-02 -.137E-03 -.651E-03
-.217E+02 0.795E+01 0.831E+02 0.254E+02 -.114E+02 -.795E+02 -.368E+01 0.347E+01 -.362E+01 -.118E-02 -.430E-03 -.501E-03
-.847E+02 -.708E+02 0.156E+03 0.863E+02 0.714E+02 -.158E+03 -.160E+01 -.619E+00 0.143E+01 0.915E-03 0.266E-03 -.508E-03
-.136E+03 -.558E+02 0.691E+02 0.139E+03 0.556E+02 -.693E+02 -.313E+01 0.180E+00 0.116E+00 -.640E-03 0.974E-03 -.910E-03
0.408E+02 -.238E+02 0.553E+02 -.414E+02 0.282E+02 -.578E+02 0.586E+00 -.440E+01 0.248E+01 -.171E-02 0.847E-06 -.638E-03
0.102E+02 -.262E+02 -.195E+02 -.109E+02 0.277E+02 0.195E+02 0.700E+00 -.151E+01 0.443E-01 -.186E-03 -.349E-03 -.231E-03
-.759E+02 0.731E+01 0.111E+03 0.760E+02 -.643E+01 -.112E+03 -.753E-01 -.875E+00 0.138E+01 -.250E-03 -.325E-03 -.149E-03
-.157E+02 -.262E+02 0.962E+02 0.134E+02 0.302E+02 -.977E+02 0.232E+01 -.400E+01 0.158E+01 -.363E-03 -.484E-03 -.372E-03
-.132E+03 0.539E+02 0.166E+03 0.133E+03 -.545E+02 -.169E+03 -.900E+00 0.598E+00 0.295E+01 0.648E-03 -.519E-03 0.136E-03
-.104E+03 0.535E+02 0.796E+02 0.105E+03 -.542E+02 -.803E+02 -.524E+00 0.735E+00 0.717E+00 0.502E-03 0.327E-03 0.277E-03
-.438E+02 -.320E+01 -.803E+02 0.440E+02 0.288E+01 0.812E+02 -.203E+00 0.313E+00 -.829E+00 0.103E-02 -.158E-03 0.515E-03
0.246E+02 -.378E+02 -.135E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.882E+00 -.266E+01 0.599E-03 0.302E-03 -.117E-03
-.174E+02 0.206E+02 -.452E+02 0.196E+02 -.242E+02 0.463E+02 -.225E+01 0.361E+01 -.111E+01 0.456E-03 0.127E-03 0.803E-03
-.277E+02 0.705E+02 0.359E+02 0.302E+02 -.735E+02 -.335E+02 -.252E+01 0.303E+01 -.235E+01 0.205E-03 -.870E-03 -.501E-03
0.402E+02 -.329E+02 0.618E+02 -.434E+02 0.378E+02 -.641E+02 0.317E+01 -.488E+01 0.234E+01 0.290E-03 -.155E-03 0.237E-03
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.846E+02 -.157E+03 0.606E+00 0.163E+01 0.112E+01 0.313E-03 -.116E-02 -.435E-03
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.162E+03 0.986E+00 0.844E+00 0.172E+01 0.871E-05 -.806E-03 -.435E-03
0.185E+02 0.140E+02 0.305E+02 -.142E+02 -.195E+02 -.291E+02 -.432E+01 0.549E+01 -.133E+01 0.860E-03 -.794E-03 0.519E-03
-.895E+01 -.110E+03 -.658E+02 0.925E+01 0.112E+03 0.670E+02 -.303E+00 -.190E+01 -.126E+01 0.865E-03 0.776E-04 0.969E-03
-.451E+02 -.956E+02 -.714E+02 0.460E+02 0.963E+02 0.728E+02 -.905E+00 -.690E+00 -.134E+01 0.809E-03 0.360E-04 0.762E-03
0.631E+02 -.370E+01 0.319E+02 -.672E+02 0.563E+01 -.384E+02 0.405E+01 -.193E+01 0.647E+01 0.161E-03 0.123E-03 -.382E-03
0.113E+03 -.475E+02 -.872E+02 -.114E+03 0.485E+02 0.890E+02 0.187E+01 -.986E+00 -.189E+01 -.139E-02 0.677E-03 -.266E-04
0.109E+03 -.732E+02 -.422E+02 -.110E+03 0.739E+02 0.419E+02 0.978E+00 -.692E+00 0.331E+00 -.783E-03 0.296E-03 0.617E-03
0.454E+02 -.437E+02 0.306E+02 -.467E+02 0.446E+02 -.323E+02 0.127E+01 -.836E+00 0.175E+01 -.225E-03 0.404E-03 -.132E-03
-.278E+02 0.443E+02 0.587E+02 0.275E+02 -.441E+02 -.598E+02 0.310E+00 -.219E+00 0.110E+01 0.142E-02 -.546E-03 -.861E-03
-.617E+02 0.709E+02 0.538E+02 0.627E+02 -.713E+02 -.551E+02 -.106E+01 0.445E+00 0.123E+01 0.119E-02 -.308E-03 -.926E-03
0.109E+03 0.522E+01 0.641E+02 -.114E+03 -.505E+01 -.656E+02 0.486E+01 -.172E+00 0.153E+01 -.274E-02 0.161E-03 -.163E-02
-.130E+03 0.352E+02 -.894E+01 0.139E+03 -.363E+02 0.787E+01 -.831E+01 0.116E+01 0.107E+01 0.166E-02 -.384E-03 -.417E-03
-.404E+02 0.385E+02 0.494E+02 0.422E+02 -.401E+02 -.524E+02 -.176E+01 0.160E+01 0.301E+01 0.263E-03 -.874E-03 -.220E-02
0.825E+02 -.723E+02 -.120E+03 -.836E+02 0.748E+02 0.124E+03 0.110E+01 -.248E+01 -.469E+01 -.807E-03 0.379E-03 0.155E-02
-.974E+02 -.137E+02 0.722E+02 0.101E+03 0.126E+02 -.745E+02 -.356E+01 0.108E+01 0.230E+01 -.138E-03 0.879E-04 -.219E-03
0.699E+02 0.166E+01 -.740E+02 -.683E+02 -.308E+01 0.759E+02 -.163E+01 0.142E+01 -.197E+01 -.603E-03 -.518E-03 -.396E-03
0.313E+02 0.628E+02 0.116E+03 -.330E+02 -.646E+02 -.120E+03 0.171E+01 0.177E+01 0.349E+01 -.760E-03 0.167E-02 -.361E-03
-.768E+00 0.215E+02 -.135E+03 0.121E+01 -.219E+02 0.141E+03 -.439E+00 0.480E+00 -.538E+01 0.121E-02 -.660E-03 0.350E-03
0.910E+01 0.878E+02 0.821E+02 -.119E+02 -.945E+02 -.844E+02 0.284E+01 0.667E+01 0.226E+01 -.148E-02 -.161E-02 -.164E-02
0.653E+02 -.289E+02 0.680E+02 -.663E+02 0.296E+02 -.698E+02 0.104E+01 -.663E+00 0.178E+01 0.348E-03 -.113E-02 -.206E-03
0.134E+03 0.954E+01 0.196E+02 -.159E+03 -.248E+02 0.106E+02 0.245E+02 0.152E+02 -.302E+02 -.102E-02 -.899E-03 0.176E-02
0.660E+02 0.173E+03 -.168E+03 -.858E+02 -.223E+03 0.181E+03 0.198E+02 0.498E+02 -.124E+02 -.462E-02 -.158E-04 -.350E-02
0.710E+02 -.186E+03 0.238E+03 -.814E+02 0.228E+03 -.273E+03 0.104E+02 -.413E+02 0.350E+02 -.601E-02 0.358E-02 -.376E-02
-.282E+02 0.285E+03 -.141E+03 0.373E+02 -.329E+03 0.176E+03 -.913E+01 0.434E+02 -.344E+02 0.308E-02 0.297E-02 -.322E-03
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.286E+02 -.140E+02 -.534E+02 0.734E+01 0.393E-02 -.124E-02 0.262E-02
-.644E+02 -.234E+02 0.106E+03 0.844E+02 0.356E+02 -.144E+03 -.201E+02 -.121E+02 0.375E+02 -.168E-02 0.138E-05 -.702E-03
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.331E-02 -.323E-02 0.877E-04
0.160E+03 -.639E+02 0.176E+03 -.198E+03 0.806E+02 -.212E+03 0.381E+02 -.167E+02 0.361E+02 0.163E-02 -.183E-02 -.458E-02
-.117E+03 0.832E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.421E+02 0.177E+02 -.324E+02 0.128E-02 0.102E-02 0.337E-02
0.181E+03 -.204E+03 -.986E+02 -.214E+03 0.248E+03 0.895E+02 0.329E+02 -.441E+02 0.915E+01 -.681E-02 -.589E-03 0.106E-02
-.156E+03 -.256E+02 -.143E+03 0.187E+03 0.179E+02 0.171E+03 -.311E+02 0.768E+01 -.280E+02 -.571E-03 -.590E-03 0.376E-02
-.221E+02 0.217E+03 0.110E+02 -.464E+01 -.263E+03 -.211E+02 0.267E+02 0.461E+02 0.101E+02 0.226E-02 -.232E-02 0.115E-02
-.248E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.412E-03 0.245E-02 -.101E-02
0.347E+03 0.131E+03 0.848E+01 -.397E+03 -.151E+03 0.129E+01 0.501E+02 0.200E+02 -.977E+01 -.286E-02 -.317E-02 0.979E-03
-.254E+03 -.987E+02 -.263E+03 0.286E+03 0.102E+03 0.303E+03 -.314E+02 -.368E+01 -.409E+02 -.388E-02 0.343E-02 -.441E-02
-.212E+03 -.567E+02 -.193E+03 0.233E+03 0.830E+02 0.217E+03 -.209E+02 -.263E+02 -.248E+02 -.101E-02 -.378E-03 -.364E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.336E+02 0.443E+02 0.132E+02 0.710E-03 0.833E-02 0.516E-02
-.112E+03 -.678E+02 0.194E+03 0.156E+03 0.931E+02 -.214E+03 -.440E+02 -.254E+02 0.199E+02 -.116E-02 -.133E-02 -.469E-02
0.219E+03 0.159E+03 0.162E+02 -.269E+03 -.178E+03 -.701E+01 0.506E+02 0.187E+02 -.919E+01 0.693E-03 0.446E-02 0.818E-03
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.551E-02 -.527E-03 0.153E-03
0.113E+03 -.962E+02 -.958E+02 -.121E+03 0.124E+03 0.129E+03 0.842E+01 -.275E+02 -.331E+02 0.935E-03 -.665E-03 0.155E-02
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.180E+03 0.258E+02 0.106E+02 -.453E+02 -.523E-02 -.537E-03 -.287E-02
-.228E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.371E+02 0.231E-02 -.197E-02 -.531E-03
0.892E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.130E-02 0.161E-02 0.501E-03
-.119E+02 0.820E+02 0.273E+03 0.189E+02 -.815E+02 -.329E+03 -.706E+01 -.479E+00 0.559E+02 -.344E-03 -.290E-02 0.160E-02
-.106E+02 -.424E+02 0.234E+01 0.108E+02 0.479E+02 -.462E+01 -.223E+00 -.555E+01 0.227E+01 0.371E-04 0.319E-04 -.989E-04
-.430E+01 0.565E+02 -.477E+02 0.378E+01 -.618E+02 0.501E+02 0.521E+00 0.536E+01 -.244E+01 -.115E-03 0.714E-04 0.136E-03
-.423E+02 -.144E+02 0.543E+02 0.457E+02 0.159E+02 -.588E+02 -.340E+01 -.149E+01 0.454E+01 -.173E-04 -.183E-03 0.131E-03
-.245E+02 -.428E+02 0.189E+02 0.284E+02 0.473E+02 -.185E+02 -.383E+01 -.441E+01 -.459E+00 -.191E-03 -.175E-03 0.290E-03
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 0.430E-04 0.343E-04 0.277E-04
0.566E+02 0.470E+02 -.286E+01 -.606E+02 -.512E+02 0.230E+01 0.394E+01 0.426E+01 0.568E+00 0.104E-03 0.145E-04 0.145E-03
-.351E+02 0.261E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.432E+01 0.180E+01 -.123E-03 -.104E-03 0.262E-03
-.641E+02 -.497E+01 -.106E+01 0.700E+02 0.517E+01 0.159E+01 -.586E+01 -.200E+00 -.524E+00 -.452E-04 -.117E-03 0.248E-04
0.292E+02 -.354E+02 -.112E+02 -.326E+02 0.397E+02 0.135E+02 0.336E+01 -.423E+01 -.225E+01 -.714E-04 -.221E-03 -.306E-03
0.444E+02 0.757E+00 0.175E+02 -.502E+02 -.157E+01 -.175E+02 0.579E+01 0.813E+00 0.202E-01 0.113E-03 -.366E-03 -.936E-04
0.401E+02 -.229E+02 0.237E+01 -.443E+02 0.263E+02 -.491E+01 0.416E+01 -.335E+01 0.253E+01 0.598E-05 0.142E-03 -.637E-04
-.240E+02 0.314E+02 -.248E+02 0.283E+02 -.347E+02 0.273E+02 -.428E+01 0.330E+01 -.250E+01 0.226E-03 -.243E-04 -.709E-04
-.268E+01 0.383E+02 -.613E+02 0.282E+01 -.428E+02 0.653E+02 -.138E+00 0.449E+01 -.398E+01 -.825E-04 -.283E-04 0.608E-04
-.434E+02 0.233E+02 -.558E+02 0.475E+02 -.235E+02 0.600E+02 -.409E+01 0.249E+00 -.414E+01 0.358E-04 0.161E-03 -.712E-04
0.326E+02 -.253E+02 0.333E+02 -.329E+02 0.300E+02 -.370E+02 0.274E+00 -.469E+01 0.371E+01 -.966E-04 0.136E-03 -.242E-04
0.409E+02 -.273E+02 0.348E+02 -.453E+02 0.279E+02 -.388E+02 0.439E+01 -.596E+00 0.391E+01 -.186E-03 0.302E-04 0.861E-04
-.563E+02 0.216E+01 0.157E+02 0.607E+02 -.354E+01 -.194E+02 -.434E+01 0.137E+01 0.370E+01 -.135E-03 0.140E-03 0.131E-03
-.714E+02 -.899E+01 -.119E+02 0.770E+02 0.918E+01 0.136E+02 -.562E+01 -.197E+00 -.167E+01 -.185E-03 -.460E-04 0.147E-03
0.456E+02 -.284E+02 -.236E+02 -.500E+02 0.300E+02 0.272E+02 0.432E+01 -.155E+01 -.358E+01 0.620E-04 0.111E-03 0.953E-05
0.753E+02 -.218E+01 0.934E+01 -.809E+02 0.180E+01 -.110E+02 0.560E+01 0.379E+00 0.167E+01 0.120E-03 -.337E-04 -.156E-03
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.254E+00 -.200E-03 0.225E-04 -.171E-03
0.486E+02 0.327E+02 -.596E+01 -.533E+02 -.364E+02 0.618E+01 0.469E+01 0.361E+01 -.217E+00 -.206E-03 -.120E-03 0.100E-03
0.659E+02 0.177E+02 0.129E+02 -.701E+02 -.198E+02 -.166E+02 0.418E+01 0.217E+01 0.376E+01 -.183E-03 -.214E-03 -.118E-03
0.657E+02 0.125E+02 -.860E+01 -.713E+02 -.128E+02 0.101E+02 0.557E+01 0.244E+00 -.156E+01 0.324E-03 0.447E-04 0.177E-03
-.623E+02 -.322E+02 -.495E+02 0.664E+02 0.339E+02 0.533E+02 -.404E+01 -.167E+01 -.383E+01 -.213E-03 -.175E-03 0.403E-04
-.712E+02 -.843E+01 -.315E+02 0.769E+02 0.820E+01 0.302E+02 -.577E+01 0.236E+00 0.134E+01 -.411E-03 -.182E-03 -.468E-05
0.115E+02 -.703E+01 0.423E+02 -.108E+02 0.734E+01 -.482E+02 -.758E+00 -.308E+00 0.588E+01 0.398E-03 0.871E-04 0.953E-04
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.332E+01 0.251E-03 0.310E-03 0.201E-03
-.177E+01 0.146E+02 -.595E+02 0.131E+01 -.143E+02 0.652E+02 0.461E+00 -.225E+00 -.569E+01 0.165E-03 0.685E-04 0.361E-04
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.399E+01 0.266E+01 -.320E+01 0.292E-03 -.720E-04 -.153E-03
-.407E+02 -.253E+02 -.973E+01 0.454E+02 0.289E+02 0.983E+01 -.473E+01 -.359E+01 -.104E+00 -.591E-04 -.444E-04 0.961E-04
0.557E+02 0.323E+02 0.182E+02 -.606E+02 -.357E+02 -.184E+02 0.486E+01 0.338E+01 0.107E+00 -.762E-04 0.225E-03 0.889E-05
0.414E+02 0.312E+02 0.386E+02 -.447E+02 -.357E+02 -.410E+02 0.323E+01 0.445E+01 0.243E+01 -.131E-03 0.241E-05 0.274E-04
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.296E+02 -.121E+02 0.589E+01 0.344E-01 0.824E+00 0.692E-04 -.771E-05 0.246E-03
-.455E+02 -.332E+02 -.476E+02 0.483E+02 0.375E+02 0.504E+02 -.282E+01 -.426E+01 -.278E+01 0.116E-03 -.565E-03 -.225E-03
-.680E+02 -.697E+01 -.524E+02 0.738E+02 0.631E+01 0.539E+02 -.576E+01 0.661E+00 -.155E+01 0.118E-03 -.269E-03 -.999E-04
0.638E+01 -.260E+02 -.576E+02 -.808E+01 0.277E+02 0.628E+02 0.171E+01 -.166E+01 -.517E+01 -.307E-03 -.213E-03 -.278E-03
0.734E+02 0.116E+02 -.197E-01 -.791E+02 -.124E+02 0.115E+01 0.573E+01 0.804E+00 -.113E+01 -.959E-05 0.327E-04 -.220E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.153E+01 -.248E+01 0.515E+01 0.974E-04 0.219E-04 -.232E-03
-.419E+02 -.184E+02 0.142E+02 0.477E+02 0.195E+02 -.152E+02 -.577E+01 -.110E+01 0.983E+00 -.506E-04 0.169E-03 -.143E-03
-.409E+02 0.216E+02 0.633E+02 0.433E+02 -.229E+02 -.686E+02 -.234E+01 0.135E+01 0.524E+01 0.126E-03 -.150E-03 0.345E-04
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 0.709E-04 0.107E-03 0.982E-04
0.229E+02 0.498E+02 0.548E+02 -.230E+02 -.548E+02 -.579E+02 0.569E-01 0.503E+01 0.301E+01 -.251E-04 -.199E-03 -.127E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.661E+02 0.353E+01 0.634E+00 0.463E+01 -.538E-04 -.313E-03 -.126E-03
-.203E+00 -.461E+02 -.372E+02 0.100E+00 0.512E+02 0.401E+02 0.103E+00 -.506E+01 -.295E+01 0.265E-03 0.941E-04 0.270E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.503E+00 -.476E+01 0.933E-04 0.207E-05 0.929E-04
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.210E+01 -.136E+01 -.533E+01 -.474E-03 0.720E-04 -.221E-04
0.442E+02 -.292E+02 -.179E+02 -.491E+02 0.323E+02 0.183E+02 0.484E+01 -.308E+01 -.431E+00 -.165E-03 -.357E-04 0.241E-04
-.145E+02 0.259E+02 0.249E+02 0.167E+02 -.274E+02 -.300E+02 -.222E+01 0.150E+01 0.507E+01 0.317E-03 -.242E-03 -.285E-03
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.385E+02 -.214E+02 -.496E+01 0.291E+01 0.475E+00 0.255E-03 -.133E-03 -.145E-03
0.565E+02 0.248E+01 0.317E+02 -.621E+02 -.432E+01 -.360E+02 0.560E+01 0.184E+01 0.430E+01 -.246E-03 0.195E-03 -.128E-03
0.970E+01 -.183E+02 0.179E+02 -.126E+02 0.201E+02 -.228E+02 0.290E+01 -.182E+01 0.484E+01 0.506E-04 0.301E-04 -.140E-03
-----------------------------------------------------------------------------------------------
0.851E+01 0.481E+01 0.608E+02 -.766E-12 -.654E-12 0.924E-13 -.852E+01 -.486E+01 -.607E+02 -.250E-03 0.738E-02 -.963E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66801 5.99227 11.87184 0.006445 -0.000432 0.007804
0.29868 6.68918 12.46857 0.001915 -0.005801 0.007306
0.38643 7.96381 11.89038 0.003435 0.004469 0.001788
12.84288 8.08064 10.86018 0.010997 -0.010824 0.014094
1.31257 8.90544 12.32523 0.000751 -0.005708 0.003138
2.12750 8.48846 13.37182 -0.007458 0.000018 -0.008700
2.05301 7.20491 0.46080 0.000009 -0.001689 0.002513
1.14252 6.25401 0.01490 -0.002314 0.001690 0.000652
2.90827 7.17206 1.67551 0.001645 -0.000252 0.010806
3.02593 9.31673 0.74107 0.002823 0.006213 0.005249
3.67575 9.06638 3.10748 -0.000364 0.009137 0.001602
4.61237 10.08866 3.25018 -0.003650 0.000726 -0.001199
4.69830 10.80016 4.44852 0.002211 -0.000223 -0.004928
3.84294 10.46876 5.49744 0.008700 0.009297 -0.004744
2.91191 9.43104 5.36326 0.002815 0.006528 0.004589
2.82919 8.73100 4.17347 -0.005631 -0.000377 -0.002177
4.49034 12.27048 7.01654 0.005565 0.003684 -0.002263
5.87893 12.37236 7.04753 -0.006086 0.016584 0.012021
6.46070 0.03125 7.62187 -0.007297 -0.004749 0.000069
5.65194 1.03941 8.14967 0.005974 0.001400 -0.000087
4.25907 0.94512 8.07308 0.003036 -0.009509 -0.003891
3.68447 13.29410 7.50263 -0.000576 0.002440 0.003459
7.21539 2.06174 9.84180 -0.024446 0.033404 -0.008312
7.33491 3.43198 10.41379 -0.011448 -0.004247 -0.006780
6.37259 4.24598 9.80760 0.007374 0.002590 0.008085
5.68211 3.45004 8.76994 0.004775 -0.005512 0.004998
6.16896 5.57626 10.16247 -0.003356 0.006385 -0.006097
7.04565 6.05976 11.12590 0.013410 0.010986 0.008098
8.02702 5.25301 11.70795 -0.002358 0.004997 -0.002074
8.19629 3.90875 11.39583 0.000586 -0.001204 0.000808
8.88357 6.10558 12.56010 -0.030114 0.021349 -0.024506
7.24069 7.45382 11.61082 0.032761 -0.031355 0.004835
9.30981 8.56327 12.55388 0.002924 0.000698 -0.005856
10.31595 8.50269 0.05449 -0.007468 -0.003888 -0.003277
11.30786 9.47413 0.08240 0.008096 -0.001702 0.005883
11.27945 10.53000 12.64604 0.009228 0.004481 -0.001953
10.24161 10.63641 11.72026 0.006794 -0.003669 -0.002245
9.25926 9.65220 11.66843 -0.002743 -0.001069 -0.010806
12.64320 11.96968 0.42312 0.004327 -0.000061 0.004863
0.44546 12.10284 0.79796 -0.014830 -0.001429 0.006879
0.76425 12.50182 2.10240 -0.009945 -0.008294 -0.018436
13.27284 12.80107 2.99592 0.011870 -0.003134 0.003564
11.93896 12.77611 2.56691 -0.001731 -0.008766 -0.024860
11.61982 12.34736 1.29476 0.003267 0.000040 -0.000958
12.61881 12.31899 5.28942 0.017120 0.024097 0.004307
12.67445 13.03320 6.57051 0.020233 0.003005 -0.016754
0.19286 0.48025 6.50598 0.000057 -0.004635 0.004161
0.67551 0.53303 5.08152 -0.021430 -0.026873 0.001503
0.61397 1.16892 7.64083 0.004147 -0.005112 -0.006712
13.38340 0.96429 8.79018 0.000030 -0.010913 0.016277
12.21828 0.20223 8.76536 0.010756 0.004204 0.000619
11.85095 12.89312 7.67538 -0.000940 -0.005754 -0.002864
11.52213 0.30962 10.05896 -0.007755 0.000097 0.012767
0.04720 1.49088 10.20446 -0.009951 0.011655 0.009286
11.98365 1.47463 12.21752 0.008783 0.001246 0.003904
10.63350 1.48717 12.61419 -0.008295 0.016315 0.032555
10.26765 1.93218 0.41330 0.005963 0.002233 -0.004692
11.23717 2.39833 1.30317 -0.010307 -0.005305 -0.018819
12.58312 2.36399 0.92978 -0.004414 -0.000578 -0.008498
12.95653 1.89403 13.14405 -0.015096 0.008029 0.011600
9.83409 3.38816 3.06218 0.012830 -0.006300 -0.005776
8.88354 4.03040 2.26121 -0.003455 0.004089 -0.002466
7.81460 4.70898 2.85419 -0.013476 0.008640 0.008891
7.68291 4.75163 4.24138 0.002321 -0.002247 -0.015330
8.63011 4.09245 5.03855 -0.011986 0.008918 0.004690
9.69264 3.41056 4.45822 0.009685 -0.003888 -0.010288
5.44065 5.37602 5.40511 -0.011701 -0.037684 -0.017998
5.16300 6.51763 6.35220 0.016051 0.007458 -0.000166
6.27278 7.37153 6.34512 -0.005516 0.005340 0.012525
7.21994 6.88233 5.31941 0.005853 0.006231 -0.000423
6.41715 8.45166 7.21390 0.004370 -0.010428 -0.009855
5.34661 8.66024 8.07198 -0.017718 0.003126 0.005369
4.19203 7.87547 8.02925 0.000890 -0.001346 -0.006327
4.06893 6.77170 7.18085 -0.007623 0.006624 0.008306
3.18718 8.49974 8.93828 0.000796 -0.000427 -0.001858
5.14646 9.76032 9.04755 -0.045929 -0.026314 -0.009861
3.07673 10.78982 10.01307 0.003961 0.003002 -0.001100
1.71188 10.94184 9.74370 -0.003299 0.015395 -0.002593
1.04119 12.11059 10.09580 -0.004613 0.011230 -0.000694
1.74111 13.19326 10.63646 -0.004387 -0.010271 -0.002273
3.07214 12.99849 11.02271 -0.008259 -0.003070 -0.007292
3.73131 11.80181 10.73745 -0.005592 0.003025 -0.004486
1.49506 3.64341 10.05441 0.012053 -0.001968 0.045636
0.09400 3.06684 10.20698 0.015407 -0.007595 0.007684
12.63710 3.59458 9.21910 -0.024518 0.000363 0.000985
13.03351 4.31094 8.14130 -0.002259 -0.001194 -0.006457
0.90497 4.53369 7.86282 0.002846 -0.011237 0.013133
1.86075 4.18678 8.75554 0.007605 0.003801 -0.020221
11.13818 5.87171 7.93121 0.007713 0.005398 -0.007528
10.92691 6.99718 7.01437 0.003079 -0.002920 0.001960
11.57359 6.71361 5.80224 -0.002649 0.004755 0.002386
12.36594 5.47155 5.99072 -0.016455 0.013148 0.013184
11.44640 7.53938 4.68745 -0.003417 -0.000944 -0.000102
10.68409 8.68394 4.90111 -0.007706 0.003443 0.005037
10.15963 9.01470 6.15260 -0.001657 -0.008018 0.007591
10.23941 8.17792 7.25399 -0.002579 0.001105 -0.001990
9.38093 10.26233 6.02850 -0.009142 0.003234 0.005032
10.15070 9.66857 3.92259 -0.004885 0.004495 -0.017804
8.65883 11.69527 4.14569 0.000102 0.006131 0.003458
7.86097 11.58245 3.00246 0.003464 -0.005745 0.004689
7.06407 12.65251 2.59312 -0.002067 0.004454 0.001444
7.06549 0.36958 3.33914 -0.003652 0.006492 0.001223
7.90754 0.49620 4.44973 0.000120 -0.002570 -0.001727
8.70383 12.90728 4.84756 0.004960 -0.005439 0.007557
5.61076 1.72781 1.94569 -0.002077 0.001944 -0.008683
4.42050 2.45408 2.05122 0.004481 -0.002265 -0.005837
3.77774 2.86488 0.88552 0.004722 -0.003185 0.014350
4.30224 2.54764 13.09947 -0.009156 0.001808 0.007887
5.48811 1.81834 13.01824 0.002280 -0.005788 0.009453
6.16127 1.41551 0.70040 0.001909 -0.003091 0.006531
12.12870 6.88568 10.95609 -0.002511 -0.002789 0.001198
3.40997 8.49026 1.83341 -0.003144 0.000946 0.000330
6.21509 2.14944 8.83658 0.001338 -0.011570 0.000455
8.44665 7.44396 12.35974 0.011555 0.008823 0.001323
13.45347 13.01480 4.39469 0.002347 0.000870 -0.002593
12.34636 1.05353 10.90371 0.022174 0.004055 -0.010647
6.75513 5.62808 4.89987 0.001380 0.003803 -0.004957
3.78583 9.66791 9.47755 0.001655 0.002422 0.000204
12.11271 5.04175 7.33827 -0.000530 -0.004763 0.006712
9.35850 10.57860 4.66580 -0.005933 0.002247 0.000680
3.80745 11.09632 6.71827 0.003383 0.011097 -0.005997
12.24100 4.87120 12.11726 0.005301 0.000384 0.007243
12.59943 8.98606 10.07506 0.008030 0.004661 -0.003900
3.11121 6.24063 2.43928 -0.008038 0.005209 0.001333
3.33468 10.48958 0.60097 -0.006010 -0.002124 -0.001822
12.31354 11.47130 12.63917 -0.003755 -0.004407 0.015734
7.80011 1.04727 10.17924 0.004106 -0.006863 0.006198
4.82321 3.82676 7.98394 0.000184 0.001171 0.012611
9.80370 5.74321 13.27485 0.024296 -0.007292 0.014829
6.52743 8.42353 11.40316 0.003539 0.016305 -0.009459
10.98519 2.77615 2.61487 -0.020449 0.012036 0.001908
12.00668 11.28751 5.04725 -0.010424 -0.003826 -0.001055
1.50636 1.26746 4.57982 0.011295 0.005355 -0.006158
10.41108 13.32010 10.30806 -0.003170 -0.000688 -0.006997
2.25851 3.71427 11.02500 -0.017534 -0.008784 -0.052515
1.23404 1.00987 10.84312 -0.006683 -0.024768 -0.007459
4.73996 4.42831 5.11426 0.038257 0.039792 0.009647
8.21614 7.44257 4.88231 -0.013257 -0.014220 0.012216
2.04834 8.09846 9.14952 0.009075 -0.000834 -0.004674
5.95751 10.59935 9.39184 0.006770 0.009657 -0.001374
6.23337 1.43978 3.14809 0.009131 -0.011856 -0.006015
10.58362 5.66191 9.00881 0.014724 0.009459 -0.001916
13.11673 4.90900 5.21361 0.007610 -0.004913 -0.011565
8.82293 10.87840 6.93335 -0.002931 -0.006561 -0.006262
10.29338 9.68828 2.71468 -0.001168 0.003444 0.021721
1.35536 9.91282 11.91705 0.000755 -0.000957 0.000747
1.04769 5.26704 0.46810 0.000423 -0.003431 0.006883
5.25086 10.35842 2.41164 -0.004290 -0.002000 -0.004591
5.40880 11.61906 4.54473 0.006758 -0.001291 -0.004576
2.23296 9.21455 6.18829 -0.004427 -0.000351 0.006354
2.08694 7.94177 4.05811 -0.010531 -0.002563 -0.000630
6.52248 11.56681 6.70099 0.002902 0.000817 -0.001055
7.54415 0.08762 7.70791 0.013971 0.000384 0.007604
3.63424 1.72696 8.49798 -0.000398 0.005472 0.005812
2.60695 13.15225 7.49521 -0.012491 0.004828 0.000286
5.40457 6.19401 9.69379 0.004407 0.007485 -0.003943
8.97580 3.30026 11.85398 0.004324 -0.003436 0.009059
10.33923 7.69359 0.77666 -0.004236 0.003900 -0.007960
12.08462 9.42756 0.84418 -0.001371 -0.001659 0.002557
10.19786 11.48547 11.04078 0.004822 -0.001588 -0.002077
8.45525 9.74332 10.93902 0.003605 -0.001266 -0.010103
1.24382 11.84555 0.10226 0.003501 -0.006651 -0.005968
1.80625 12.53621 2.42005 0.020390 -0.001081 0.003748
11.14165 13.06747 3.24939 -0.010896 0.007148 0.006856
10.58047 12.27815 0.97845 -0.013274 -0.000041 -0.003047
1.47824 1.83053 7.61073 0.011437 -0.001163 -0.002857
10.98660 12.22777 7.70503 -0.010059 -0.005345 0.004822
9.86649 1.11490 11.93820 -0.004201 -0.007721 -0.011651
9.21986 1.89186 0.70873 -0.012178 -0.001543 -0.006024
13.34282 2.68177 1.64548 -0.001994 0.002711 0.009009
0.47589 1.85593 12.88908 0.024260 -0.001974 0.004189
9.01379 4.06900 1.18277 -0.006538 0.001362 0.007106
7.09710 5.24146 2.22809 -0.004882 0.002023 0.002478
8.54151 4.13882 6.12642 -0.002538 0.000185 0.000225
10.44252 2.90787 5.07075 0.004094 0.000070 0.003982
7.29197 9.10140 7.22452 0.004852 0.005911 -0.003210
3.17340 6.15462 7.16240 -0.006124 -0.007488 -0.004541
1.13649 10.14052 9.28808 -0.002835 -0.010797 -0.008750
13.50965 12.13332 9.93680 -0.010546 -0.007698 -0.009420
3.60212 0.32958 11.53813 -0.009416 -0.003033 -0.002173
4.77095 11.68451 11.02967 0.011868 0.002318 0.001934
13.30018 3.36720 11.21678 0.004129 -0.003581 -0.008394
11.58021 3.42745 9.42315 0.002783 0.000601 0.000916
1.17894 5.01102 6.92161 -0.002254 0.001936 -0.000772
2.91336 4.40106 8.57638 0.015596 -0.002867 -0.009236
11.88283 7.29140 3.71945 -0.003078 -0.001130 -0.005111
9.78757 8.42180 8.21572 -0.004243 0.000952 0.003827
7.83894 10.64465 2.44773 -0.000971 -0.001403 0.003917
6.40820 12.53632 1.73168 -0.000879 -0.002107 -0.003838
7.89438 1.43262 5.00389 0.000327 -0.000893 -0.002860
9.33659 13.00349 5.72759 0.000910 0.000570 0.005841
4.03045 2.70194 3.03974 0.012101 -0.002924 -0.003389
2.85712 3.44515 0.96307 -0.002061 0.007475 0.008019
5.90728 1.54341 12.05024 0.000874 -0.003967 -0.004223
7.09960 0.86828 0.62211 0.005587 -0.005541 -0.002505
11.34268 6.63439 10.34826 0.000915 -0.004244 -0.001143
3.78174 2.87277 12.20006 -0.000040 -0.004545 0.011440
-----------------------------------------------------------------------------------
total drift: -0.015673 -0.042037 0.055245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6097308453 eV
energy without entropy= -1428.6584158472 energy(sigma->0) = -1428.62595918
d Force = 0.1028549E-04[ 0.466E-05, 0.159E-04] d Energy = 0.1432400E-04-0.404E-05
d Force =-0.4346555E-01[-0.435E-01,-0.435E-01] d Ewald =-0.4346509E-01-0.454E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3297654E-03 (-0.6730130E-02)
number of electron 691.9999998 magnetization
augmentation part 29.5017840 magnetization
free energy = -0.142861005552E+04 energy without entropy= -0.142865874682E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1292554E-03 (-0.1582332E-03)
number of electron 691.9999998 magnetization
augmentation part 29.5014420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
0.9526
free energy = -0.142861018478E+04 energy without entropy= -0.142865890543E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.6330396E-05 (-0.3740907E-05)
number of electron 691.9999998 magnetization
augmentation part 29.5014420 magnetization
free energy = -0.142861017845E+04 energy without entropy= -0.142865889924E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1576 2 -55.2441 3 -55.2621 4 -57.1798 5 -55.1047
6 -55.3086 7 -55.3252 8 -55.2095 9 -57.2458 10 -57.2652
11 -55.3609 12 -54.4438 13 -54.3234 14 -55.8737 15 -54.3778
16 -54.4929 17 -55.6907 18 -54.2726 19 -54.3675 20 -55.4153
21 -54.4214 22 -54.2606 23 -57.4349 24 -55.5442 25 -55.5400
26 -57.4764 27 -55.4434 28 -55.5512 29 -55.5147 30 -55.3640
31 -57.4090 32 -57.4614 33 -55.3343 34 -54.1361 35 -54.0852
36 -55.4451 37 -53.8982 38 -54.1585 39 -55.5899 40 -54.1590
41 -54.3218 42 -55.2695 43 -54.2816 44 -54.1383 45 -57.3190
46 -55.3450 47 -55.4269 48 -57.3128 49 -55.2956 50 -55.4997
51 -55.2671 52 -55.2130 53 -56.9554 54 -57.5134 55 -55.3878
56 -54.2199 57 -54.3064 58 -55.7174 59 -54.1949 60 -54.2869
61 -55.9995 62 -54.4042 63 -54.5803 64 -55.4272 65 -54.6844
66 -54.5276 67 -57.2386 68 -55.4077 69 -55.4067 70 -57.2959
71 -55.2475 72 -55.3534 73 -55.3975 74 -55.3282 75 -57.3378
76 -57.1916 77 -55.3293 78 -54.1893 79 -54.2402 80 -55.7674
81 -54.1551 82 -54.2039 83 -56.4599 84 -55.0425 85 -55.0383
86 -56.0550 87 -55.1967 88 -54.6375 89 -57.8793 90 -55.6105
91 -55.6165 92 -57.7282 93 -55.4248 94 -55.4517 95 -55.4334
96 -55.4114 97 -57.3570 98 -57.3044 99 -55.4619 100 -54.5569
101 -54.4431 102 -55.8744 103 -54.3266 104 -54.5331 105 -55.4753
106 -53.8042 107 -53.8626 108 -53.6698 109 -53.9945 110 -54.0585
111 -70.2843 112 -70.6194 113 -70.9155 114 -70.8760 115 -70.6988
116 -70.5769 117 -70.6078 118 -70.7060 119 -71.1970 120 -70.8051
121 -77.2654 122 -75.8492 123 -75.8226 124 -75.9466 125 -76.0013
126 -76.8686 127 -76.1072 128 -76.1956 129 -76.1508 130 -76.1642
131 -77.3129 132 -76.0977 133 -75.9489 134 -75.5384 135 -75.7613
136 -77.2000 137 -75.8675 138 -76.0294 139 -76.0228 140 -75.8983
141 -77.1363 142 -76.6970 143 -76.4508 144 -76.0702 145 -75.9927
146 -37.9638 147 -38.1149 148 -37.6250 149 -37.6364 150 -37.7597
151 -37.7697 152 -37.4952 153 -37.5146 154 -37.7545 155 -37.6568
156 -38.4141 157 -38.2264 158 -37.2905 159 -37.4203 160 -36.9685
161 -37.2918 162 -37.3487 163 -37.4345 164 -37.5904 165 -37.4485
166 -38.2984 167 -38.1303 168 -37.2615 169 -37.7284 170 -37.4212
171 -37.4491 172 -37.6338 173 -37.7346 174 -38.0430 175 -37.8803
176 -38.1811 177 -38.2709 178 -37.2849 179 -37.6842 180 -37.3812
181 -37.2142 182 -37.8792 183 -38.1141 184 -38.1935 185 -37.7590
186 -38.3392 187 -38.3733 188 -37.7110 189 -37.7531 190 -37.6082
191 -37.8211 192 -36.8936 193 -37.0497 194 -37.3506 195 -37.5824
196 -39.8669 197 -36.8307
E-fermi : -0.4036 XC(G=0): -7.3481 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9876 2.00000
2 -22.6629 2.00000
3 -22.6575 2.00000
4 -22.6253 2.00000
5 -22.6165 2.00000
6 -22.5766 2.00000
7 -22.5508 2.00000
8 -22.5340 2.00000
9 -22.4667 2.00000
10 -22.4447 2.00000
11 -22.4002 2.00000
12 -22.3950 2.00000
13 -22.3549 2.00000
14 -22.2784 2.00000
15 -22.2301 2.00000
16 -22.1057 2.00000
17 -22.0918 2.00000
18 -21.9807 2.00000
19 -21.9348 2.00000
20 -21.8936 2.00000
21 -21.8896 2.00000
22 -21.8684 2.00000
23 -21.8026 2.00000
24 -21.7463 2.00000
25 -21.4912 2.00000
26 -20.2757 2.00000
27 -19.9491 2.00000
28 -19.8829 2.00000
29 -19.8707 2.00000
30 -19.7740 2.00000
31 -19.7355 2.00000
32 -19.7265 2.00000
33 -19.6926 2.00000
34 -19.6495 2.00000
35 -19.3890 2.00000
36 -18.1635 2.00000
37 -18.1020 2.00000
38 -17.9769 2.00000
39 -17.9318 2.00000
40 -17.7508 2.00000
41 -17.2836 2.00000
42 -17.1342 2.00000
43 -17.1165 2.00000
44 -16.9768 2.00000
45 -16.9048 2.00000
46 -16.8469 2.00000
47 -16.7682 2.00000
48 -16.6919 2.00000
49 -16.5934 2.00000
50 -16.4047 2.00000
51 -16.0219 2.00000
52 -15.9549 2.00000
53 -15.8617 2.00000
54 -15.7552 2.00000
55 -15.6231 2.00000
56 -15.3645 2.00000
57 -15.2738 2.00000
58 -15.2536 2.00000
59 -15.0694 2.00000
60 -15.0072 2.00000
61 -14.9908 2.00000
62 -14.7829 2.00000
63 -14.7524 2.00000
64 -14.7230 2.00000
65 -14.4247 2.00000
66 -14.3348 2.00000
67 -14.2947 2.00000
68 -14.2214 2.00000
69 -14.1983 2.00000
70 -14.1766 2.00000
71 -14.0874 2.00000
72 -14.0317 2.00000
73 -13.9898 2.00000
74 -13.9724 2.00000
75 -13.9278 2.00000
76 -13.8697 2.00000
77 -13.7156 2.00000
78 -13.6451 2.00000
79 -13.4946 2.00000
80 -13.3891 2.00000
81 -13.0456 2.00000
82 -12.9225 2.00000
83 -12.8843 2.00000
84 -12.7866 2.00000
85 -12.6646 2.00000
86 -12.5643 2.00000
87 -12.5504 2.00000
88 -12.5086 2.00000
89 -12.4517 2.00000
90 -12.2918 2.00000
91 -12.1735 2.00000
92 -12.0017 2.00000
93 -11.9661 2.00000
94 -11.7420 2.00000
95 -11.7015 2.00000
96 -11.6209 2.00000
97 -11.4611 2.00000
98 -11.4504 2.00000
99 -11.3253 2.00000
100 -11.2081 2.00000
101 -11.1707 2.00000
102 -11.0728 2.00000
103 -11.0417 2.00000
104 -10.9932 2.00000
105 -10.9753 2.00000
106 -10.8991 2.00000
107 -10.8358 2.00000
108 -10.6914 2.00000
109 -10.6517 2.00000
110 -10.5735 2.00000
111 -10.5465 2.00000
112 -10.5317 2.00000
113 -10.4241 2.00000
114 -10.3793 2.00000
115 -10.3371 2.00000
116 -10.2699 2.00000
117 -10.2668 2.00000
118 -10.2027 2.00000
119 -10.1858 2.00000
120 -10.1052 2.00000
121 -10.0565 2.00000
122 -10.0065 2.00000
123 -9.9218 2.00000
124 -9.8024 2.00000
125 -9.7153 2.00000
126 -9.5737 2.00000
127 -9.4750 2.00000
128 -9.4230 2.00000
129 -9.3320 2.00000
130 -9.2214 2.00000
131 -9.1769 2.00000
132 -9.1178 2.00000
133 -9.0981 2.00000
134 -9.0435 2.00000
135 -8.9494 2.00000
136 -8.8606 2.00000
137 -8.8168 2.00000
138 -8.8007 2.00000
139 -8.7885 2.00000
140 -8.7076 2.00000
141 -8.6973 2.00000
142 -8.4663 2.00000
143 -8.4030 2.00000
144 -8.3466 2.00000
145 -8.2837 2.00000
146 -8.1407 2.00000
147 -8.1057 2.00000
148 -8.0801 2.00000
149 -8.0097 2.00000
150 -7.9038 2.00000
151 -7.8603 2.00000
152 -7.8412 2.00000
153 -7.7962 2.00000
154 -7.7836 2.00000
155 -7.7103 2.00000
156 -7.6682 2.00000
157 -7.6231 2.00000
158 -7.5711 2.00000
159 -7.5256 2.00000
160 -7.4214 2.00000
161 -7.3893 2.00000
162 -7.3435 2.00000
163 -7.2950 2.00000
164 -7.2147 2.00000
165 -7.1944 2.00000
166 -7.1585 2.00000
167 -7.1392 2.00000
168 -7.1235 2.00000
169 -7.1152 2.00000
170 -7.0998 2.00000
171 -7.0555 2.00000
172 -7.0323 2.00000
173 -7.0235 2.00000
174 -7.0036 2.00000
175 -6.9624 2.00000
176 -6.9353 2.00000
177 -6.9133 2.00000
178 -6.8891 2.00000
179 -6.8552 2.00000
180 -6.8223 2.00000
181 -6.8127 2.00000
182 -6.7960 2.00000
183 -6.7481 2.00000
184 -6.7407 2.00000
185 -6.6907 2.00000
186 -6.6848 2.00000
187 -6.6618 2.00000
188 -6.6367 2.00000
189 -6.5884 2.00000
190 -6.5728 2.00000
191 -6.5250 2.00000
192 -6.4785 2.00000
193 -6.4599 2.00000
194 -6.4393 2.00000
195 -6.3984 2.00000
196 -6.3817 2.00000
197 -6.3776 2.00000
198 -6.3553 2.00000
199 -6.3357 2.00000
200 -6.2943 2.00000
201 -6.2707 2.00000
202 -6.2286 2.00000
203 -6.1969 2.00000
204 -6.1835 2.00000
205 -6.1459 2.00000
206 -6.1272 2.00000
207 -6.1046 2.00000
208 -6.0993 2.00000
209 -6.0518 2.00000
210 -6.0264 2.00000
211 -6.0064 2.00000
212 -5.9936 2.00000
213 -5.9516 2.00000
214 -5.9450 2.00000
215 -5.9204 2.00000
216 -5.9051 2.00000
217 -5.8915 2.00000
218 -5.8696 2.00000
219 -5.8518 2.00000
220 -5.8270 2.00000
221 -5.8008 2.00000
222 -5.7689 2.00000
223 -5.7573 2.00000
224 -5.7126 2.00000
225 -5.6933 2.00000
226 -5.6838 2.00000
227 -5.6398 2.00000
228 -5.6188 2.00000
229 -5.5762 2.00000
230 -5.5523 2.00000
231 -5.5329 2.00000
232 -5.5203 2.00000
233 -5.5175 2.00000
234 -5.4623 2.00000
235 -5.4504 2.00000
236 -5.3997 2.00000
237 -5.3791 2.00000
238 -5.3575 2.00000
239 -5.3288 2.00000
240 -5.3096 2.00000
241 -5.2847 2.00000
242 -5.2564 2.00000
243 -5.2404 2.00000
244 -5.2127 2.00000
245 -5.1887 2.00000
246 -5.1789 2.00000
247 -5.1184 2.00000
248 -5.1036 2.00000
249 -5.0956 2.00000
250 -5.0786 2.00000
251 -5.0565 2.00000
252 -5.0135 2.00000
253 -4.9806 2.00000
254 -4.9663 2.00000
255 -4.9390 2.00000
256 -4.9194 2.00000
257 -4.8527 2.00000
258 -4.8418 2.00000
259 -4.8186 2.00000
260 -4.7848 2.00000
261 -4.7715 2.00000
262 -4.7383 2.00000
263 -4.6949 2.00000
264 -4.6443 2.00000
265 -4.6291 2.00000
266 -4.5625 2.00000
267 -4.4920 2.00000
268 -4.4012 2.00000
269 -4.3423 2.00000
270 -4.3176 2.00000
271 -4.2935 2.00000
272 -4.1487 2.00000
273 -4.1454 2.00000
274 -4.1117 2.00000
275 -4.0815 2.00000
276 -3.9939 2.00000
277 -3.9930 2.00000
278 -3.8710 2.00000
279 -3.8161 2.00000
280 -3.7137 2.00000
281 -3.6073 2.00000
282 -3.5655 2.00000
283 -3.4517 2.00000
284 -3.4443 2.00000
285 -3.4267 2.00000
286 -3.4070 2.00000
287 -3.2711 2.00000
288 -3.1361 2.00000
289 -3.0663 2.00000
290 -2.9891 2.00000
291 -2.9322 2.00000
292 -2.9052 2.00000
293 -2.8737 2.00000
294 -2.8694 2.00000
295 -2.8502 2.00000
296 -2.8145 2.00000
297 -2.7847 2.00000
298 -2.7562 2.00000
299 -2.7446 2.00000
300 -2.6833 2.00000
301 -2.6374 2.00000
302 -2.6303 2.00000
303 -2.6021 2.00000
304 -2.5639 2.00000
305 -2.5182 2.00000
306 -2.4949 2.00000
307 -2.4760 2.00000
308 -2.3937 2.00000
309 -2.3806 2.00000
310 -2.3738 2.00000
311 -2.3576 2.00000
312 -2.3248 2.00000
313 -2.3015 2.00000
314 -2.2951 2.00000
315 -2.2387 2.00000
316 -2.2243 2.00000
317 -2.1931 2.00000
318 -2.0779 2.00000
319 -1.9917 2.00000
320 -1.9417 2.00000
321 -1.8991 2.00000
322 -1.8640 2.00000
323 -1.8514 2.00000
324 -1.8194 2.00000
325 -1.8085 2.00000
326 -1.7962 2.00000
327 -1.7781 2.00000
328 -1.7475 2.00000
329 -1.6900 2.00000
330 -1.6498 2.00000
331 -1.6441 2.00000
332 -1.5658 2.00000
333 -1.5538 2.00000
334 -1.5081 2.00000
335 -1.4983 2.00000
336 -1.4740 2.00000
337 -1.4572 2.00000
338 -1.4144 2.00000
339 -1.3946 2.00000
340 -1.3195 2.00000
341 -1.2121 2.00000
342 -0.9031 2.00235
343 -0.7301 2.04315
344 -0.6554 2.07057
345 -0.5621 1.97624
346 -0.5403 1.90770
347 0.4895 -0.00000
348 0.5869 -0.00000
349 0.7856 -0.00000
350 0.8428 -0.00000
351 1.0200 -0.00000
352 1.1471 -0.00000
353 1.6036 -0.00000
354 1.6200 -0.00000
355 1.7694 -0.00000
356 1.7938 -0.00000
357 1.8460 -0.00000
358 1.9093 -0.00000
359 1.9250 -0.00000
360 2.1124 -0.00000
361 2.1727 -0.00000
362 2.6801 -0.00000
363 2.9167 -0.00000
364 3.0129 -0.00000
365 3.0244 -0.00000
366 3.0770 -0.00000
367 3.1644 -0.00000
368 3.1913 -0.00000
369 3.2231 -0.00000
370 3.3025 -0.00000
371 3.3163 -0.00000
372 3.3553 -0.00000
373 3.3802 -0.00000
374 3.4748 -0.00000
375 3.5434 -0.00000
376 3.5475 -0.00000
377 3.5857 -0.00000
378 3.6113 -0.00000
379 3.6859 -0.00000
380 3.7740 -0.00000
381 3.8137 -0.00000
382 3.9888 -0.00000
383 4.0701 -0.00000
384 4.1683 -0.00000
385 4.3958 -0.00000
386 4.5598 -0.00000
387 4.5946 -0.00000
388 4.6260 -0.00000
389 4.6476 -0.00000
390 4.6641 -0.00000
391 4.7207 -0.00000
392 4.7550 -0.00000
393 4.7955 -0.00000
394 4.8183 -0.00000
395 4.8660 -0.00000
396 4.9349 0.00000
397 4.9530 0.00000
398 4.9797 0.00000
399 5.0018 0.00000
400 5.0256 0.00000
401 5.0393 0.00000
402 5.0870 0.00000
403 5.1007 0.00000
404 5.1319 0.00000
405 5.2161 0.00000
406 5.2392 0.00000
407 5.3646 0.00000
408 5.4137 0.00000
409 5.4604 0.00000
410 5.5269 0.00000
411 5.6006 0.00000
412 5.6610 0.00000
413 5.7006 0.00000
414 5.7944 0.00000
415 5.8718 0.00000
416 5.9385 0.00000
417 5.9812 0.00000
418 6.0783 0.00000
419 6.1456 0.00000
420 6.1663 0.00000
421 6.2092 0.00000
422 6.2709 0.00000
423 6.3203 0.00000
424 6.3556 0.00000
425 6.3617 0.00000
426 6.4260 0.00000
427 6.5074 0.00000
428 6.5567 0.00000
429 6.5900 0.00000
430 6.6663 0.00000
431 6.6965 0.00000
432 6.7130 0.00000
433 6.7274 0.00000
434 6.7725 0.00000
435 6.7873 0.00000
436 6.8473 0.00000
437 6.8785 0.00000
438 6.9091 0.00000
439 6.9306 0.00000
440 6.9904 0.00000
441 6.9993 0.00000
442 7.0299 0.00000
443 7.0731 0.00000
444 7.1256 0.00000
445 7.1373 0.00000
446 7.1711 0.00000
447 7.1896 0.00000
448 7.2218 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.120 -4.355 -0.452 -0.031 -0.316 -0.105 -0.003 -0.070
-4.355 2.231 0.285 0.052 0.242 0.067 0.003 0.046
-0.452 0.285 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.031 0.052 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.316 0.242 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3750.75232 104.74943 -2964.55734 -201.90891 2266.93951 1115.34191
Hartree 6028.43085 9682.08819 6538.47250 -322.48965 1159.38109 205.51345
E(xc) -2772.14878 -2774.23248 -2771.99088 0.98003 5.80211 4.87788
Local -10905.52853-18510.76494-12263.56891 551.09098 -3354.96375 -1241.79187
n-local -1259.83006 -1258.38013 -1257.50553 -8.14119 0.01945 -5.16145
augment 137.06882 139.38006 140.83659 -0.37361 2.27074 0.26157
Kinetic 11605.97745 11703.73362 11662.54482 -16.95635 -81.26080 -74.99980
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9681679 -17.6118687 -19.9543633 2.2012935 -1.8116456 4.0416848
in kB -13.6751066 -11.4861815 -13.0139194 1.4356487 -1.1815265 2.6359227
external PRESSURE = -12.7250691 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.482E+02 -.133E+02 -.767E+02 0.518E+02 0.144E+02 0.790E+02 -.355E+01 -.113E+01 -.226E+01 -.249E-02 0.720E-03 -.376E-02
-.553E+02 0.703E+02 -.959E+02 0.558E+02 -.709E+02 0.965E+02 -.522E+00 0.652E+00 -.582E+00 -.217E-04 0.287E-03 -.288E-02
-.518E+02 -.256E+02 -.185E+02 0.524E+02 0.267E+02 0.183E+02 -.610E+00 -.105E+01 0.208E+00 -.118E-02 -.364E-03 -.215E-02
-.296E+02 -.344E+01 -.332E+01 0.331E+02 0.429E+01 0.597E+01 -.356E+01 -.851E+00 -.264E+01 -.347E-02 -.488E-03 -.128E-02
-.544E+02 -.762E+02 -.453E+01 0.546E+02 0.795E+02 0.287E+01 -.170E+00 -.339E+01 0.167E+01 0.403E-03 0.149E-02 -.684E-03
-.593E+02 -.827E+01 0.226E+01 0.588E+02 0.876E+01 -.340E+01 0.529E+00 -.487E+00 0.113E+01 0.163E-02 0.303E-03 0.837E-03
-.396E+02 0.109E+03 -.435E+02 0.392E+02 -.110E+03 0.432E+02 0.454E+00 0.108E+01 0.273E+00 0.248E-02 0.477E-03 0.316E-03
-.356E+02 0.149E+03 -.125E+03 0.353E+02 -.152E+03 0.126E+03 0.253E+00 0.294E+01 -.118E+01 0.176E-02 -.663E-03 -.964E-03
-.955E+01 0.695E+02 0.265E+02 0.701E+01 -.703E+02 -.300E+02 0.253E+01 0.786E+00 0.346E+01 0.415E-02 0.316E-03 0.830E-03
-.442E+02 0.226E+02 0.221E+02 0.414E+02 -.245E+02 -.249E+02 0.289E+01 0.194E+01 0.286E+01 0.346E-02 0.146E-03 0.215E-02
-.338E+02 0.229E+02 0.840E+01 0.351E+02 -.204E+02 -.286E+01 -.133E+01 -.251E+01 -.554E+01 0.210E-02 -.190E-02 0.881E-03
-.978E+02 -.438E+02 0.117E+03 0.993E+02 0.445E+02 -.118E+03 -.152E+01 -.692E+00 0.128E+01 0.196E-02 -.749E-03 0.326E-03
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.917E+02 -.931E+02 -.194E+01 -.145E+01 0.598E+00 0.346E-04 0.254E-03 0.506E-03
0.362E+02 -.352E+01 0.101E+03 -.363E+02 0.295E+00 -.108E+03 0.127E+00 0.323E+01 0.674E+01 -.166E-03 0.479E-03 0.122E-02
0.147E+03 0.609E+02 -.540E+01 -.149E+03 -.615E+02 0.645E+01 0.135E+01 0.623E+00 -.104E+01 0.753E-03 0.130E-03 0.302E-03
0.129E+03 0.997E+02 0.414E+01 -.130E+03 -.101E+03 -.413E+01 0.146E+01 0.897E+00 -.607E-02 0.180E-02 -.183E-02 0.314E-03
-.132E+02 -.721E+02 0.709E+02 0.168E+02 0.787E+02 -.692E+02 -.362E+01 -.654E+01 -.171E+01 -.164E-02 -.153E-02 -.177E-02
-.104E+03 0.103E+02 0.630E+02 0.106E+03 -.119E+02 -.633E+02 -.195E+01 0.161E+01 0.286E+00 0.361E-03 -.451E-03 -.208E-02
-.140E+03 -.165E+02 0.237E+02 0.142E+03 0.161E+02 -.240E+02 -.225E+01 0.410E+00 0.334E+00 0.315E-03 0.142E-02 -.236E-02
-.256E+02 -.257E+01 0.363E+02 0.231E+02 -.278E+01 -.394E+02 0.254E+01 0.535E+01 0.314E+01 0.565E-04 0.201E-02 -.181E-02
0.633E+02 -.843E+02 0.126E+02 -.647E+02 0.852E+02 -.119E+02 0.144E+01 -.845E+00 -.730E+00 0.956E-03 0.132E-02 -.141E-02
0.926E+02 -.606E+02 0.643E+02 -.945E+02 0.606E+02 -.643E+02 0.198E+01 -.663E-01 0.625E-01 -.368E-04 -.159E-02 -.139E-02
-.345E+02 -.164E+02 -.261E+02 0.355E+02 0.200E+02 0.284E+02 -.932E+00 -.353E+01 -.233E+01 0.192E-02 0.142E-02 0.277E-03
-.432E+02 0.293E+02 -.465E+02 0.441E+02 -.293E+02 0.474E+02 -.962E+00 -.346E-01 -.915E+00 0.280E-03 -.374E-03 -.970E-03
0.351E+02 -.469E+02 -.111E+02 -.356E+02 0.480E+02 0.114E+02 0.474E+00 -.109E+01 -.334E+00 -.584E-03 -.408E-03 0.243E-04
-.287E+02 -.311E+02 -.227E+02 0.302E+02 0.341E+02 0.256E+02 -.156E+01 -.296E+01 -.295E+01 0.186E-02 -.177E-02 -.182E-02
0.107E+03 -.648E+02 -.277E+01 -.109E+03 0.666E+02 0.150E+01 0.231E+01 -.179E+01 0.127E+01 -.104E-02 -.282E-02 0.212E-02
0.987E+02 -.196E+02 -.288E+02 -.996E+02 0.196E+02 0.281E+02 0.899E+00 0.212E-02 0.760E+00 -.115E-02 -.201E-02 0.258E-02
0.289E+02 0.529E+02 -.656E+02 -.286E+02 -.542E+02 0.655E+02 -.390E+00 0.125E+01 0.122E+00 -.260E-02 -.766E-03 -.381E-03
-.477E+02 0.837E+02 -.774E+02 0.501E+02 -.859E+02 0.790E+02 -.247E+01 0.214E+01 -.167E+01 -.950E-03 0.130E-02 -.843E-03
0.829E+02 0.261E+02 -.408E+02 -.850E+02 -.291E+02 0.383E+02 0.205E+01 0.298E+01 0.247E+01 -.171E-02 0.771E-03 0.129E-02
0.650E+02 0.178E+02 -.497E+02 -.662E+02 -.215E+02 0.479E+02 0.127E+01 0.372E+01 0.173E+01 -.345E-02 -.264E-02 0.259E-02
0.789E+02 -.553E+02 -.584E+02 -.747E+02 0.608E+02 0.593E+02 -.419E+01 -.547E+01 -.869E+00 -.881E-03 0.118E-02 0.190E-02
0.265E+02 0.603E+02 -.141E+03 -.261E+02 -.616E+02 0.144E+03 -.416E+00 0.134E+01 -.252E+01 -.763E-03 0.174E-03 0.177E-02
-.401E+02 0.548E+02 -.125E+03 0.412E+02 -.553E+02 0.127E+03 -.106E+01 0.468E+00 -.147E+01 0.409E-03 0.164E-02 0.971E-03
0.708E+02 0.118E+02 -.258E+01 -.762E+02 -.165E+02 0.234E+01 0.540E+01 0.468E+01 0.238E+00 -.454E-04 0.170E-02 0.207E-02
0.117E+03 -.867E+02 0.777E+02 -.117E+03 0.893E+02 -.799E+02 0.633E+00 -.261E+01 0.215E+01 -.523E-03 0.192E-02 0.261E-02
0.135E+03 -.806E+02 0.657E+02 -.136E+03 0.815E+02 -.678E+02 0.106E+01 -.963E+00 0.204E+01 -.900E-03 0.213E-03 0.370E-02
-.426E+02 -.834E+01 -.545E+02 0.443E+02 0.106E+02 0.609E+02 -.170E+01 -.222E+01 -.638E+01 -.136E-02 0.108E-02 -.491E-03
-.163E+03 0.331E+01 0.281E+01 0.165E+03 -.395E+01 -.395E+01 -.203E+01 0.643E+00 0.114E+01 -.968E-04 0.272E-02 0.345E-03
-.189E+03 -.177E+02 -.243E+02 0.191E+03 0.173E+02 0.244E+02 -.218E+01 0.378E+00 -.130E+00 0.776E-03 0.140E-02 0.241E-03
-.770E+02 -.296E+02 0.196E+02 0.763E+02 0.286E+02 -.261E+02 0.710E+00 0.979E+00 0.650E+01 -.483E-04 0.928E-03 0.929E-03
0.808E+02 -.504E+02 -.401E+02 -.822E+02 0.509E+02 0.408E+02 0.141E+01 -.499E+00 -.659E+00 -.967E-03 0.753E-03 0.105E-02
0.129E+03 -.994E+01 -.153E+02 -.132E+03 0.102E+02 0.150E+02 0.212E+01 -.244E+00 0.302E+00 -.703E-03 0.396E-03 -.116E-02
-.293E+02 -.781E+01 -.354E+02 0.290E+02 0.980E+01 0.393E+02 0.261E+00 -.198E+01 -.388E+01 0.564E-03 0.976E-04 0.346E-03
0.485E+02 0.301E+02 0.856E+01 -.493E+02 -.304E+02 -.758E+01 0.849E+00 0.296E+00 -.990E+00 -.111E-02 0.156E-02 -.556E-03
-.521E+02 -.605E+02 0.580E+02 0.527E+02 0.615E+02 -.576E+02 -.624E+00 -.975E+00 -.465E+00 -.256E-02 0.676E-03 -.937E-03
-.407E+02 -.478E+02 0.124E+02 0.399E+02 0.485E+02 -.829E+01 0.751E+00 -.691E+00 -.409E+01 -.894E-03 0.573E-03 -.175E-03
-.103E+03 -.784E+02 0.988E+02 0.105E+03 0.803E+02 -.989E+02 -.243E+01 -.184E+01 0.128E+00 -.394E-02 0.133E-02 -.407E-03
-.198E+02 -.173E+02 0.918E+02 0.206E+02 0.173E+02 -.924E+02 -.778E+00 0.713E-01 0.626E+00 -.232E-02 0.281E-02 -.188E-02
0.113E+03 0.453E+02 0.794E+02 -.114E+03 -.460E+02 -.797E+02 0.903E+00 0.697E+00 0.312E+00 -.354E-02 0.154E-02 -.707E-03
0.139E+03 0.834E+02 0.268E+02 -.141E+03 -.857E+02 -.265E+02 0.258E+01 0.225E+01 -.264E+00 -.138E-02 0.182E-02 -.339E-03
0.743E+02 0.296E+02 0.628E+02 -.730E+02 -.307E+02 -.664E+02 -.122E+01 0.116E+01 0.360E+01 0.243E-03 0.233E-03 0.465E-03
-.182E+02 -.442E+02 0.121E+02 0.172E+02 0.476E+02 -.166E+02 0.100E+01 -.338E+01 0.452E+01 0.807E-03 0.108E-02 -.309E-03
0.379E+02 -.162E+02 -.690E+02 -.396E+02 0.180E+02 0.747E+02 0.172E+01 -.174E+01 -.572E+01 -.812E-04 -.232E-02 -.126E-02
0.161E+03 0.211E+02 0.511E+01 -.164E+03 -.218E+02 -.662E+01 0.244E+01 0.745E+00 0.154E+01 -.446E-03 -.226E-02 0.198E-03
0.157E+03 0.155E+02 -.277E+02 -.159E+03 -.161E+02 0.274E+02 0.152E+01 0.606E+00 0.252E+00 0.434E-04 -.258E-02 0.145E-02
-.155E+02 -.382E+02 -.260E+02 0.173E+02 0.364E+02 0.187E+02 -.177E+01 0.180E+01 0.726E+01 -.318E-03 -.226E-02 0.272E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.171E+01 -.713E+00 -.876E+00 0.111E-02 -.215E-02 0.131E-02
-.144E+03 -.396E+02 -.996E+02 0.147E+03 0.393E+02 0.999E+02 -.227E+01 0.282E+00 -.340E+00 0.191E-02 -.172E-02 -.576E-03
0.270E+01 -.252E+02 -.154E+02 -.871E+01 0.286E+02 0.178E+02 0.602E+01 -.344E+01 -.243E+01 0.635E-03 -.195E-02 -.301E-03
0.369E+02 -.371E+02 0.105E+03 -.374E+02 0.376E+02 -.107E+03 0.461E+00 -.543E+00 0.263E+01 0.155E-02 -.172E-02 0.238E-03
0.970E+02 -.619E+02 0.127E+03 -.979E+02 0.629E+02 -.129E+03 0.878E+00 -.923E+00 0.110E+01 -.907E-03 0.445E-03 0.577E-03
0.314E+02 0.404E+02 0.475E+02 -.277E+02 -.443E+02 -.505E+02 -.365E+01 0.386E+01 0.303E+01 0.621E-04 -.911E-03 -.807E-03
-.167E+02 0.501E+02 -.115E+03 0.167E+02 -.499E+02 0.116E+03 0.398E-01 -.208E+00 -.931E+00 0.221E-03 -.818E-03 0.424E-03
-.756E+02 0.541E+02 -.951E+02 0.766E+02 -.548E+02 0.963E+02 -.965E+00 0.786E+00 -.115E+01 0.557E-03 -.160E-02 -.687E-04
0.556E+02 -.157E+01 0.404E+02 -.573E+02 0.427E+01 -.376E+02 0.167E+01 -.271E+01 -.281E+01 -.284E-02 0.916E-03 0.845E-03
0.828E+02 0.514E+02 0.436E+02 -.839E+02 -.519E+02 -.432E+02 0.111E+01 0.554E+00 -.404E+00 -.264E-03 -.989E-03 -.204E-02
-.303E+02 -.230E+02 0.200E+02 0.305E+02 0.240E+02 -.193E+02 -.165E+00 -.953E+00 -.661E+00 -.951E-03 0.100E-02 -.103E-02
0.394E+02 -.100E+02 0.203E+02 -.418E+02 0.118E+02 -.172E+02 0.244E+01 -.175E+01 -.305E+01 -.126E-02 0.274E-03 -.283E-02
-.117E+03 -.446E+02 -.455E+01 0.120E+03 0.467E+02 0.447E+01 -.264E+01 -.211E+01 0.679E-01 0.966E-04 -.712E-03 -.215E-03
-.800E+02 0.189E+02 -.192E+02 0.810E+02 -.186E+02 0.188E+02 -.108E+01 -.253E+00 0.355E+00 0.715E-03 -.564E-03 0.148E-02
0.578E+02 0.927E+02 0.232E+00 -.584E+02 -.935E+02 -.971E+00 0.570E+00 0.759E+00 0.733E+00 0.164E-02 -.123E-02 0.788E-03
0.139E+03 0.971E+02 0.386E+02 -.141E+03 -.988E+02 -.388E+02 0.239E+01 0.177E+01 0.197E+00 0.221E-03 0.906E-04 0.717E-03
-.734E+01 0.755E+02 0.289E+01 0.980E+01 -.777E+02 -.558E+01 -.246E+01 0.225E+01 0.268E+01 0.112E-02 0.151E-02 0.186E-02
-.530E+02 0.451E+02 -.430E+02 0.541E+02 -.480E+02 0.401E+02 -.120E+01 0.289E+01 0.294E+01 0.299E-02 -.154E-02 -.409E-03
-.184E+02 0.117E+01 -.744E+02 0.154E+02 0.414E+01 0.765E+02 0.301E+01 -.531E+01 -.209E+01 0.399E-03 -.112E-02 0.251E-02
0.771E+02 0.656E+02 0.533E+02 -.789E+02 -.672E+02 -.548E+02 0.178E+01 0.164E+01 0.147E+01 -.353E-03 -.109E-02 0.285E-02
0.715E+02 0.625E+02 0.150E+02 -.736E+02 -.633E+02 -.153E+02 0.206E+01 0.823E+00 0.333E+00 -.594E-03 0.516E-03 0.350E-02
-.751E+02 0.327E+02 -.641E+02 0.784E+02 -.393E+02 0.628E+02 -.330E+01 0.656E+01 0.133E+01 -.926E-04 0.127E-03 0.987E-03
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.676E+02 0.145E+03 -.171E+01 -.119E+01 -.885E+00 0.191E-02 0.143E-02 0.282E-02
-.154E+03 -.244E+02 -.147E+03 0.156E+03 0.245E+02 0.148E+03 -.255E+01 -.112E+00 -.147E+01 0.122E-02 -.775E-03 0.306E-02
-.482E+02 -.551E+02 0.337E+02 0.452E+02 0.550E+02 -.376E+02 0.297E+01 0.113E+00 0.389E+01 0.434E-03 0.245E-02 -.336E-04
0.105E+01 -.707E+02 -.456E+02 -.371E+00 0.719E+02 0.476E+02 -.668E+00 -.122E+01 -.199E+01 -.965E-03 -.136E-02 0.174E-02
0.118E+03 0.216E+01 0.137E+02 -.120E+03 -.327E+01 -.130E+02 0.199E+01 0.111E+01 -.746E+00 -.118E-02 0.314E-03 -.823E-03
-.217E+02 0.802E+01 0.831E+02 0.254E+02 -.115E+02 -.794E+02 -.369E+01 0.347E+01 -.362E+01 -.162E-02 -.162E-03 0.147E-04
-.848E+02 -.708E+02 0.156E+03 0.864E+02 0.714E+02 -.158E+03 -.159E+01 -.619E+00 0.143E+01 0.574E-03 0.161E-02 -.227E-03
-.136E+03 -.557E+02 0.691E+02 0.139E+03 0.556E+02 -.693E+02 -.313E+01 0.184E+00 0.118E+00 -.500E-03 0.228E-02 0.292E-02
0.409E+02 -.239E+02 0.553E+02 -.415E+02 0.283E+02 -.578E+02 0.588E+00 -.440E+01 0.248E+01 -.408E-02 -.990E-03 -.979E-03
0.102E+02 -.262E+02 -.196E+02 -.109E+02 0.277E+02 0.195E+02 0.700E+00 -.150E+01 0.427E-01 -.597E-03 -.136E-02 0.585E-04
-.759E+02 0.728E+01 0.111E+03 0.760E+02 -.640E+01 -.112E+03 -.751E-01 -.880E+00 0.138E+01 -.531E-03 -.667E-03 -.762E-03
-.158E+02 -.261E+02 0.962E+02 0.134E+02 0.301E+02 -.978E+02 0.232E+01 -.400E+01 0.158E+01 -.722E-03 -.150E-02 0.601E-03
-.132E+03 0.539E+02 0.166E+03 0.133E+03 -.545E+02 -.169E+03 -.899E+00 0.597E+00 0.295E+01 0.165E-02 -.394E-04 -.339E-03
-.104E+03 0.535E+02 0.796E+02 0.105E+03 -.542E+02 -.803E+02 -.521E+00 0.737E+00 0.716E+00 0.160E-02 0.155E-02 -.692E-03
-.438E+02 -.321E+01 -.803E+02 0.440E+02 0.289E+01 0.811E+02 -.202E+00 0.311E+00 -.831E+00 0.249E-02 0.762E-03 -.248E-03
0.247E+02 -.377E+02 -.135E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.882E+00 -.266E+01 0.179E-02 0.224E-03 -.223E-03
-.174E+02 0.206E+02 -.452E+02 0.197E+02 -.242E+02 0.463E+02 -.224E+01 0.361E+01 -.110E+01 0.135E-02 0.115E-02 -.328E-03
-.277E+02 0.705E+02 0.358E+02 0.302E+02 -.735E+02 -.335E+02 -.252E+01 0.303E+01 -.235E+01 -.175E-04 -.992E-03 -.794E-03
0.402E+02 -.329E+02 0.618E+02 -.434E+02 0.378E+02 -.641E+02 0.317E+01 -.488E+01 0.234E+01 -.310E-03 0.680E-03 -.158E-02
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.846E+02 -.157E+03 0.605E+00 0.163E+01 0.112E+01 0.771E-03 -.186E-03 -.928E-03
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.162E+03 0.985E+00 0.843E+00 0.172E+01 -.678E-03 0.117E-02 -.519E-03
0.185E+02 0.141E+02 0.305E+02 -.142E+02 -.196E+02 -.291E+02 -.432E+01 0.549E+01 -.133E+01 -.529E-03 0.316E-03 -.612E-03
-.896E+01 -.110E+03 -.658E+02 0.927E+01 0.112E+03 0.670E+02 -.304E+00 -.190E+01 -.126E+01 -.723E-03 0.168E-03 -.904E-03
-.451E+02 -.956E+02 -.714E+02 0.460E+02 0.963E+02 0.728E+02 -.905E+00 -.687E+00 -.134E+01 0.256E-03 0.328E-03 -.120E-02
0.631E+02 -.369E+01 0.319E+02 -.672E+02 0.562E+01 -.384E+02 0.405E+01 -.193E+01 0.647E+01 0.339E-03 0.806E-03 0.696E-03
0.113E+03 -.475E+02 -.872E+02 -.114E+03 0.485E+02 0.891E+02 0.187E+01 -.986E+00 -.189E+01 0.104E-03 0.100E-03 -.440E-03
0.109E+03 -.732E+02 -.422E+02 -.110E+03 0.739E+02 0.419E+02 0.978E+00 -.692E+00 0.331E+00 0.293E-04 0.161E-03 -.161E-02
0.454E+02 -.438E+02 0.306E+02 -.467E+02 0.446E+02 -.323E+02 0.127E+01 -.837E+00 0.175E+01 0.562E-03 0.198E-02 -.326E-03
-.278E+02 0.443E+02 0.588E+02 0.275E+02 -.441E+02 -.598E+02 0.311E+00 -.219E+00 0.110E+01 -.373E-04 0.269E-02 0.108E-04
-.617E+02 0.709E+02 0.539E+02 0.627E+02 -.714E+02 -.551E+02 -.105E+01 0.444E+00 0.123E+01 0.110E-03 0.188E-02 0.776E-03
0.109E+03 0.524E+01 0.641E+02 -.114E+03 -.507E+01 -.656E+02 0.486E+01 -.171E+00 0.153E+01 -.402E-02 0.578E-03 -.329E-02
-.130E+03 0.352E+02 -.894E+01 0.139E+03 -.363E+02 0.787E+01 -.830E+01 0.116E+01 0.107E+01 0.450E-02 -.140E-02 -.638E-03
-.403E+02 0.385E+02 0.494E+02 0.421E+02 -.401E+02 -.525E+02 -.175E+01 0.160E+01 0.302E+01 -.766E-03 0.370E-02 -.456E-02
0.825E+02 -.723E+02 -.120E+03 -.836E+02 0.748E+02 0.124E+03 0.109E+01 -.249E+01 -.469E+01 -.406E-02 -.202E-02 0.465E-02
-.974E+02 -.136E+02 0.723E+02 0.101E+03 0.125E+02 -.746E+02 -.356E+01 0.109E+01 0.232E+01 -.403E-03 0.233E-03 -.452E-03
0.700E+02 0.165E+01 -.740E+02 -.684E+02 -.308E+01 0.760E+02 -.163E+01 0.143E+01 -.199E+01 -.591E-02 -.257E-02 0.561E-03
0.313E+02 0.628E+02 0.116E+03 -.330E+02 -.645E+02 -.120E+03 0.171E+01 0.177E+01 0.348E+01 -.210E-02 0.109E-02 -.275E-02
-.681E+00 0.215E+02 -.135E+03 0.110E+01 -.220E+02 0.141E+03 -.426E+00 0.476E+00 -.538E+01 -.673E-04 -.364E-02 0.206E-02
0.904E+01 0.878E+02 0.822E+02 -.119E+02 -.945E+02 -.844E+02 0.283E+01 0.667E+01 0.226E+01 -.317E-02 -.422E-02 -.331E-02
0.653E+02 -.289E+02 0.680E+02 -.663E+02 0.296E+02 -.698E+02 0.103E+01 -.665E+00 0.179E+01 -.221E-03 -.852E-03 -.278E-02
0.134E+03 0.950E+01 0.197E+02 -.158E+03 -.247E+02 0.105E+02 0.245E+02 0.152E+02 -.302E+02 -.402E-02 -.355E-02 0.220E-02
0.660E+02 0.173E+03 -.168E+03 -.857E+02 -.223E+03 0.181E+03 0.198E+02 0.498E+02 -.124E+02 -.104E-01 -.261E-03 -.118E-01
0.710E+02 -.186E+03 0.238E+03 -.814E+02 0.228E+03 -.273E+03 0.104E+02 -.413E+02 0.350E+02 -.147E-01 -.208E-02 -.713E-03
-.282E+02 0.285E+03 -.141E+03 0.373E+02 -.329E+03 0.176E+03 -.912E+01 0.434E+02 -.344E+02 0.126E-01 0.371E-03 0.801E-05
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.286E+02 -.140E+02 -.534E+02 0.736E+01 0.118E-01 0.147E-03 0.983E-02
-.643E+02 -.234E+02 0.106E+03 0.844E+02 0.356E+02 -.144E+03 -.201E+02 -.121E+02 0.375E+02 -.229E-02 0.316E-02 -.312E-02
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.181E-02 0.682E-02 -.163E-02
0.160E+03 -.640E+02 0.176E+03 -.198E+03 0.807E+02 -.212E+03 0.382E+02 -.167E+02 0.361E+02 0.590E-02 -.808E-02 -.138E-01
-.117E+03 0.832E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.421E+02 0.177E+02 -.324E+02 -.917E-02 0.716E-02 -.164E-02
0.181E+03 -.204E+03 -.986E+02 -.214E+03 0.248E+03 0.894E+02 0.328E+02 -.441E+02 0.915E+01 -.135E-01 -.186E-01 0.833E-02
-.156E+03 -.256E+02 -.143E+03 0.187E+03 0.179E+02 0.171E+03 -.311E+02 0.768E+01 -.279E+02 0.516E-02 -.869E-02 0.423E-02
-.221E+02 0.217E+03 0.109E+02 -.466E+01 -.263E+03 -.210E+02 0.267E+02 0.460E+02 0.101E+02 0.995E-02 0.103E-03 0.272E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.534E-02 -.106E-02 0.123E-03
0.347E+03 0.131E+03 0.851E+01 -.397E+03 -.151E+03 0.125E+01 0.501E+02 0.200E+02 -.976E+01 -.241E-02 -.614E-02 0.456E-02
-.254E+03 -.987E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.315E+02 -.366E+01 -.409E+02 0.328E-02 0.128E-01 0.107E-01
-.212E+03 -.568E+02 -.193E+03 0.233E+03 0.831E+02 0.217E+03 -.209E+02 -.263E+02 -.248E+02 -.157E-02 0.120E-01 -.576E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.336E+02 0.443E+02 0.132E+02 -.167E-01 -.378E-02 0.474E-02
-.112E+03 -.678E+02 0.194E+03 0.156E+03 0.932E+02 -.214E+03 -.440E+02 -.254E+02 0.198E+02 0.279E-02 0.109E-02 -.179E-01
0.219E+03 0.159E+03 0.162E+02 -.269E+03 -.178E+03 -.700E+01 0.506E+02 0.187E+02 -.918E+01 -.475E-02 0.832E-02 0.696E-02
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.421E-02 -.121E-01 -.438E-02
0.113E+03 -.962E+02 -.958E+02 -.121E+03 0.124E+03 0.129E+03 0.843E+01 -.275E+02 -.331E+02 -.417E-02 0.366E-02 -.819E-03
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.180E+03 0.257E+02 0.106E+02 -.453E+02 -.172E-01 -.300E-02 -.800E-02
-.227E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.371E+02 0.129E-02 -.908E-03 0.655E-02
0.892E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.439E-02 0.873E-02 0.108E-03
-.119E+02 0.820E+02 0.273E+03 0.189E+02 -.815E+02 -.329E+03 -.706E+01 -.489E+00 0.559E+02 -.526E-03 -.671E-02 -.661E-02
-.106E+02 -.424E+02 0.235E+01 0.108E+02 0.479E+02 -.462E+01 -.223E+00 -.555E+01 0.227E+01 0.271E-04 0.129E-03 0.384E-05
-.431E+01 0.565E+02 -.477E+02 0.379E+01 -.618E+02 0.501E+02 0.521E+00 0.536E+01 -.244E+01 0.278E-03 -.473E-03 -.134E-03
-.423E+02 -.144E+02 0.543E+02 0.457E+02 0.159E+02 -.588E+02 -.340E+01 -.149E+01 0.454E+01 0.189E-03 0.199E-04 0.336E-03
-.245E+02 -.428E+02 0.189E+02 0.284E+02 0.472E+02 -.185E+02 -.383E+01 -.441E+01 -.459E+00 -.275E-03 0.123E-03 0.199E-03
0.610E+02 0.207E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 0.111E-03 -.232E-04 -.356E-03
0.566E+02 0.470E+02 -.287E+01 -.605E+02 -.512E+02 0.230E+01 0.394E+01 0.426E+01 0.567E+00 0.627E-03 -.542E-04 0.766E-04
-.351E+02 0.261E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.432E+01 0.180E+01 -.128E-03 0.288E-03 -.286E-03
-.641E+02 -.497E+01 -.107E+01 0.700E+02 0.517E+01 0.160E+01 -.585E+01 -.200E+00 -.525E+00 -.183E-03 0.189E-03 -.612E-03
0.292E+02 -.354E+02 -.112E+02 -.326E+02 0.396E+02 0.135E+02 0.336E+01 -.423E+01 -.225E+01 0.159E-03 -.631E-04 -.450E-03
0.444E+02 0.760E+00 0.175E+02 -.502E+02 -.157E+01 -.176E+02 0.579E+01 0.813E+00 0.203E-01 0.411E-03 -.550E-03 -.334E-03
0.401E+02 -.229E+02 0.236E+01 -.443E+02 0.263E+02 -.490E+01 0.416E+01 -.335E+01 0.253E+01 -.265E-03 -.804E-03 0.344E-03
-.240E+02 0.314E+02 -.248E+02 0.283E+02 -.347E+02 0.273E+02 -.428E+01 0.330E+01 -.250E+01 -.700E-04 0.975E-04 -.276E-03
-.267E+01 0.383E+02 -.613E+02 0.280E+01 -.428E+02 0.653E+02 -.138E+00 0.449E+01 -.398E+01 0.213E-04 0.463E-03 0.365E-03
-.434E+02 0.233E+02 -.558E+02 0.474E+02 -.235E+02 0.600E+02 -.409E+01 0.250E+00 -.414E+01 -.418E-04 0.435E-03 -.216E-04
0.326E+02 -.253E+02 0.333E+02 -.329E+02 0.300E+02 -.370E+02 0.273E+00 -.469E+01 0.371E+01 -.209E-03 0.617E-03 0.188E-03
0.409E+02 -.274E+02 0.349E+02 -.452E+02 0.279E+02 -.388E+02 0.439E+01 -.597E+00 0.391E+01 0.362E-04 -.239E-04 0.698E-03
-.563E+02 0.215E+01 0.157E+02 0.607E+02 -.352E+01 -.194E+02 -.434E+01 0.136E+01 0.370E+01 -.287E-04 0.709E-03 0.560E-03
-.714E+02 -.900E+01 -.119E+02 0.770E+02 0.919E+01 0.136E+02 -.561E+01 -.198E+00 -.167E+01 -.321E-03 0.158E-03 0.148E-03
0.456E+02 -.284E+02 -.236E+02 -.499E+02 0.300E+02 0.272E+02 0.432E+01 -.155E+01 -.358E+01 0.190E-03 -.523E-04 -.266E-03
0.753E+02 -.219E+01 0.935E+01 -.809E+02 0.181E+01 -.110E+02 0.560E+01 0.378E+00 0.167E+01 0.260E-03 0.497E-04 0.389E-04
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.253E+00 -.447E-03 0.176E-03 -.808E-04
0.486E+02 0.327E+02 -.596E+01 -.533E+02 -.363E+02 0.618E+01 0.469E+01 0.361E+01 -.217E+00 -.534E-05 0.344E-03 0.121E-03
0.659E+02 0.177E+02 0.129E+02 -.701E+02 -.199E+02 -.166E+02 0.417E+01 0.217E+01 0.376E+01 0.299E-04 -.243E-03 0.224E-03
0.657E+02 0.126E+02 -.859E+01 -.713E+02 -.128E+02 0.101E+02 0.557E+01 0.246E+00 -.156E+01 0.164E-03 -.221E-03 0.450E-03
-.623E+02 -.322E+02 -.495E+02 0.663E+02 0.339E+02 0.533E+02 -.403E+01 -.167E+01 -.383E+01 0.244E-03 -.528E-03 -.503E-03
-.711E+02 -.843E+01 -.315E+02 0.769E+02 0.819E+01 0.302E+02 -.576E+01 0.237E+00 0.134E+01 -.425E-03 -.614E-04 -.171E-03
0.115E+02 -.703E+01 0.423E+02 -.108E+02 0.734E+01 -.482E+02 -.758E+00 -.308E+00 0.588E+01 0.319E-03 -.438E-03 -.330E-04
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.332E+01 -.193E-03 0.171E-03 -.344E-04
-.178E+01 0.146E+02 -.596E+02 0.132E+01 -.143E+02 0.652E+02 0.460E+00 -.223E+00 -.569E+01 0.164E-03 -.237E-03 0.147E-03
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.315E+02 0.417E+02 -.399E+01 0.266E+01 -.320E+01 0.200E-03 -.443E-03 -.657E-04
-.407E+02 -.253E+02 -.973E+01 0.454E+02 0.289E+02 0.983E+01 -.473E+01 -.359E+01 -.104E+00 0.347E-04 -.290E-03 -.229E-03
0.557E+02 0.323E+02 0.183E+02 -.606E+02 -.357E+02 -.184E+02 0.486E+01 0.338E+01 0.108E+00 -.530E-04 0.484E-04 0.131E-03
0.414E+02 0.312E+02 0.386E+02 -.447E+02 -.357E+02 -.410E+02 0.323E+01 0.445E+01 0.243E+01 -.661E-04 -.207E-03 0.224E-03
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.296E+02 -.121E+02 0.589E+01 0.370E-01 0.823E+00 -.362E-03 0.492E-03 0.755E-03
-.455E+02 -.332E+02 -.476E+02 0.483E+02 0.375E+02 0.504E+02 -.282E+01 -.426E+01 -.278E+01 0.546E-03 -.141E-03 0.272E-03
-.680E+02 -.697E+01 -.524E+02 0.737E+02 0.631E+01 0.539E+02 -.576E+01 0.658E+00 -.155E+01 -.326E-03 -.131E-04 0.608E-03
0.637E+01 -.260E+02 -.576E+02 -.807E+01 0.277E+02 0.627E+02 0.170E+01 -.165E+01 -.517E+01 -.108E-03 -.289E-03 -.165E-03
0.734E+02 0.116E+02 -.278E-01 -.791E+02 -.124E+02 0.116E+01 0.572E+01 0.805E+00 -.113E+01 -.308E-03 -.209E-04 -.289E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.153E+01 -.248E+01 0.515E+01 0.387E-03 -.780E-04 0.502E-04
-.419E+02 -.184E+02 0.142E+02 0.477E+02 0.195E+02 -.152E+02 -.577E+01 -.110E+01 0.983E+00 0.504E-03 0.318E-03 0.562E-03
-.409E+02 0.216E+02 0.633E+02 0.432E+02 -.229E+02 -.686E+02 -.234E+01 0.135E+01 0.525E+01 0.257E-03 0.382E-04 0.231E-04
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 0.288E-03 0.107E-03 0.156E-03
0.229E+02 0.498E+02 0.548E+02 -.230E+02 -.548E+02 -.579E+02 0.579E-01 0.503E+01 0.301E+01 0.152E-03 0.329E-04 -.205E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.222E+02 -.661E+02 0.353E+01 0.635E+00 0.463E+01 -.986E-04 0.290E-03 0.206E-03
-.205E+00 -.461E+02 -.372E+02 0.103E+00 0.512E+02 0.401E+02 0.103E+00 -.506E+01 -.295E+01 -.190E-03 0.533E-05 -.353E-04
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.505E+00 -.476E+01 0.947E-04 -.274E-04 -.191E-03
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.210E+01 -.136E+01 -.533E+01 -.232E-03 0.165E-03 -.566E-03
0.442E+02 -.292E+02 -.179E+02 -.490E+02 0.323E+02 0.183E+02 0.484E+01 -.308E+01 -.432E+00 0.351E-03 -.432E-03 -.704E-03
-.145E+02 0.259E+02 0.249E+02 0.167E+02 -.274E+02 -.300E+02 -.222E+01 0.150E+01 0.507E+01 -.150E-03 0.564E-03 0.361E-03
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.385E+02 -.214E+02 -.495E+01 0.290E+01 0.476E+00 -.303E-03 0.354E-03 0.372E-03
0.565E+02 0.248E+01 0.317E+02 -.621E+02 -.432E+01 -.360E+02 0.560E+01 0.184E+01 0.430E+01 0.230E-04 0.456E-03 0.264E-03
0.970E+01 -.183E+02 0.179E+02 -.126E+02 0.201E+02 -.228E+02 0.291E+01 -.182E+01 0.484E+01 0.420E-03 0.309E-03 0.230E-03
-----------------------------------------------------------------------------------------------
0.851E+01 0.479E+01 0.607E+02 0.581E-12 -.458E-12 -.362E-12 -.846E+01 -.482E+01 -.607E+02 -.636E-01 -.857E-02 -.121E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66823 5.99233 11.87217 0.006027 -0.002512 0.008891
0.29878 6.68914 12.46896 0.000311 -0.005097 0.005148
0.38655 7.96373 11.89070 0.002765 0.004509 0.000476
12.84323 8.08046 10.86051 0.008363 -0.004287 0.007974
1.31256 8.90553 12.32522 0.001971 -0.008184 0.005119
2.12739 8.48838 13.37176 -0.004478 0.000844 -0.004923
2.05288 7.20486 0.46083 0.003138 -0.000816 0.006236
1.14249 6.25378 0.01519 -0.000901 0.005139 0.000348
2.90810 7.17210 1.67568 -0.001322 0.001553 0.005456
3.02576 9.31675 0.74108 -0.000777 0.001117 0.001922
3.67556 9.06665 3.10750 -0.001986 0.005364 -0.000966
4.61228 10.08879 3.24998 -0.002391 -0.000075 -0.003001
4.69834 10.80015 4.44839 0.005817 0.002378 -0.006970
3.84305 10.46879 5.49732 0.008437 0.010537 -0.005107
2.91190 9.43107 5.36321 0.002135 0.009018 0.009255
2.82899 8.73109 4.17340 -0.007889 -0.001900 0.000156
4.49038 12.27079 7.01675 0.005813 -0.001423 -0.008973
5.87895 12.37248 7.04759 -0.003689 0.013872 0.011442
6.46084 0.03120 7.62200 -0.002872 -0.002784 0.001240
5.65196 1.03927 8.14973 0.006349 0.005739 0.003515
4.25903 0.94524 8.07323 0.004673 -0.003983 -0.001128
3.68446 13.29438 7.50270 -0.006299 -0.000366 0.003256
7.21510 2.06196 9.84182 -0.011259 0.012904 -0.000545
7.33485 3.43204 10.41396 -0.011995 -0.001721 -0.007621
6.37268 4.24616 9.80772 0.005805 0.003256 0.007452
5.68211 3.45006 8.77017 0.003733 -0.002095 0.006487
6.16915 5.57663 10.16245 -0.002019 0.003192 -0.006309
7.04597 6.06002 11.12585 0.009570 0.007531 0.005133
8.02720 5.25311 11.70796 -0.004459 0.003873 -0.003903
8.19635 3.90876 11.39593 -0.000014 -0.000142 0.001756
8.88355 6.10574 12.55995 -0.006254 0.011808 -0.008707
7.24124 7.45390 11.61075 0.019339 -0.010975 -0.000053
9.31001 8.56340 12.55361 0.002804 -0.000765 -0.003924
10.31591 8.50263 0.05446 -0.009355 -0.002563 -0.006157
11.30776 9.47402 0.08242 0.008886 -0.001958 0.005274
11.27950 10.52973 12.64591 0.009829 0.009505 0.000277
10.24171 10.63642 11.72006 0.009739 -0.005365 -0.000630
9.25937 9.65225 11.66807 -0.001264 -0.000517 -0.010264
12.64313 11.96964 0.42318 0.005505 -0.004343 0.002472
0.44539 12.10251 0.79784 -0.008433 0.000410 0.006935
0.76430 12.50164 2.10227 -0.005527 -0.008537 -0.018242
13.27277 12.80096 2.99565 0.012591 -0.002866 0.006606
11.93882 12.77606 2.56669 -0.002178 -0.004623 -0.011972
11.61976 12.34723 1.29470 -0.007668 0.001764 -0.003139
12.61887 12.31910 5.28937 0.006251 0.009173 0.001623
12.67458 13.03312 6.57049 0.019927 0.003587 -0.014508
0.19305 0.48015 6.50594 -0.001794 -0.006951 0.004735
0.67537 0.53261 5.08134 -0.004952 -0.009066 0.000937
0.61428 1.16879 7.64081 0.003938 -0.004484 -0.002023
13.38367 0.96393 8.79036 0.002923 -0.006282 0.010280
12.21852 0.20206 8.76542 0.008314 0.003126 0.001340
11.85106 12.89300 7.67538 -0.000945 -0.004935 -0.002186
11.52223 0.30969 10.05903 0.001900 0.002688 0.009180
0.04701 1.49069 10.20468 0.001691 0.015988 0.006145
11.98351 1.47480 12.21781 0.014225 -0.000176 -0.004429
10.63329 1.48731 12.61421 -0.002056 0.013445 0.026144
10.26750 1.93238 0.41320 -0.002664 -0.000863 -0.006671
11.23696 2.39842 1.30293 -0.008615 0.000073 -0.012002
12.58299 2.36417 0.92980 -0.002223 0.000978 -0.001357
12.95650 1.89416 13.14416 -0.005765 0.008027 0.012884
9.83396 3.38843 3.06226 0.008107 -0.005606 -0.012070
8.88329 4.03054 2.26115 -0.000861 0.002990 0.003851
7.81443 4.70907 2.85408 -0.013923 0.009252 0.008117
7.68298 4.75165 4.24121 -0.001765 0.001081 -0.008250
8.62995 4.09255 5.03866 -0.007624 0.006244 -0.000247
9.69252 3.41068 4.45833 0.007949 -0.001645 -0.014144
5.44075 5.37571 5.40494 0.005976 -0.010615 -0.007852
5.16311 6.51757 6.35224 0.012232 0.003671 -0.000881
6.27287 7.37150 6.34530 -0.008530 0.002964 0.010588
7.21995 6.88227 5.31953 -0.002847 0.001049 0.007732
6.41710 8.45179 7.21393 0.003863 -0.010003 -0.009209
5.34636 8.66032 8.07188 -0.017393 0.002989 0.004154
4.19180 7.87548 8.02900 0.003577 -0.001827 -0.005419
4.06882 6.77156 7.18068 -0.005917 0.007479 0.007986
3.18711 8.49967 8.93818 0.002871 -0.000821 -0.005836
5.14589 9.76035 9.04748 -0.024301 -0.009729 -0.005054
3.07658 10.78997 10.01280 0.003778 0.000974 -0.001254
1.71172 10.94182 9.74327 -0.000898 0.012772 -0.002242
1.04106 12.11058 10.09541 -0.012910 0.005506 -0.002897
1.74092 13.19306 10.63635 -0.002132 -0.009545 -0.002650
3.07201 12.99844 11.02249 -0.010032 0.000368 -0.005014
3.73123 11.80187 10.73717 -0.000536 0.004700 -0.001464
1.49518 3.64338 10.05437 -0.000363 -0.004921 0.021042
0.09416 3.06694 10.20681 0.010517 -0.012429 0.014099
12.63706 3.59459 9.21905 -0.024790 -0.000988 0.003604
13.03359 4.31098 8.14126 -0.009164 -0.003272 -0.003203
0.90474 4.53363 7.86269 0.013155 -0.008678 0.008677
1.86072 4.18659 8.75509 0.005424 0.003685 -0.013520
11.13856 5.87178 7.93130 0.004853 0.008447 -0.004063
10.92698 6.99726 7.01447 0.001791 -0.001196 0.000909
11.57362 6.71384 5.80227 -0.003537 0.002394 0.003543
12.36585 5.47181 5.99076 -0.005899 0.005478 0.004734
11.44620 7.53943 4.68734 -0.003851 -0.001602 0.003081
10.68376 8.68381 4.90112 -0.006904 0.006459 0.003314
10.15938 9.01461 6.15264 -0.003203 -0.005926 0.004943
10.23922 8.17789 7.25406 -0.000408 -0.000917 -0.001754
9.38065 10.26233 6.02842 -0.003447 -0.004323 0.005228
10.15061 9.66864 3.92254 -0.006914 0.003219 -0.003685
8.65876 11.69536 4.14580 0.001807 0.001493 0.003634
7.86095 11.58235 3.00256 0.002839 -0.003806 0.004244
7.06413 12.65241 2.59317 -0.003240 0.003550 -0.000340
7.06551 0.36951 3.33918 -0.000437 0.004798 0.002398
7.90758 0.49621 4.44978 -0.000302 -0.004154 -0.002258
8.70382 12.90725 4.84774 0.003736 -0.000233 0.007792
5.61093 1.72762 1.94560 -0.003466 0.002523 -0.001988
4.42072 2.45394 2.05137 0.003083 -0.000788 -0.002003
3.77784 2.86484 0.88579 0.002654 -0.001274 0.015360
4.30221 2.54750 13.09971 -0.008620 0.001064 0.008119
5.48806 1.81815 13.01831 0.003091 -0.006038 0.006197
6.16133 1.41529 0.70040 0.009586 -0.007256 0.001819
12.12894 6.88566 10.95633 -0.001937 -0.004568 0.003091
3.40972 8.49038 1.83352 -0.001863 0.001458 -0.000496
6.21505 2.14931 8.83680 -0.004155 -0.003319 -0.003258
8.44705 7.44410 12.35954 0.008500 0.004362 0.000769
13.45345 13.01472 4.39456 0.000548 -0.000673 -0.006735
12.34660 1.05365 10.90386 0.009290 -0.000181 -0.008474
6.75532 5.62800 4.89995 -0.000734 0.006020 -0.006215
3.78566 9.66806 9.47740 -0.003570 -0.003183 -0.000556
12.11295 5.04200 7.33842 -0.001310 -0.004425 -0.000385
9.35843 10.57869 4.66587 -0.006330 0.001897 -0.001140
3.80770 11.09657 6.71804 -0.000747 0.010054 -0.000985
12.24149 4.87121 12.11778 0.002914 0.000234 0.005267
12.60011 8.98601 10.07527 0.006944 0.001006 -0.002279
3.11077 6.24056 2.43933 -0.005794 0.005802 0.004005
3.33420 10.48959 0.60055 -0.002697 0.000313 0.001592
12.31355 11.47114 12.63940 -0.004543 -0.005505 0.007881
7.79994 1.04723 10.17925 -0.001716 0.006196 0.003569
4.82304 3.82709 7.98450 0.000693 -0.002226 0.009884
9.80390 5.74300 13.27480 0.007600 0.000888 0.002992
6.52820 8.42413 11.40299 0.011552 -0.001076 -0.007129
10.98488 2.77651 2.61461 -0.015396 0.009583 0.004559
12.00635 11.28764 5.04714 -0.003252 0.006508 0.001464
1.50644 1.26734 4.57987 0.001992 -0.003935 -0.003440
10.41120 13.32033 10.30786 -0.011288 -0.003384 -0.003247
2.25849 3.71372 11.02463 -0.002054 -0.006246 -0.035048
1.23395 1.00945 10.84344 -0.010440 -0.018321 -0.007936
4.74058 4.42820 5.11393 0.019401 0.018245 0.004647
8.21607 7.44262 4.88295 -0.000874 -0.008673 0.003714
2.04846 8.09801 9.14921 0.003705 0.000896 -0.000635
5.95706 10.59969 9.39194 -0.005244 -0.005532 -0.008778
6.23354 1.43963 3.14806 0.006745 -0.009214 -0.008159
10.58435 5.66199 9.00912 0.012853 0.010079 -0.002068
13.11657 4.90914 5.21339 -0.000146 0.000347 -0.003151
8.82271 10.87811 6.93338 -0.006773 -0.001446 -0.002547
10.29336 9.68856 2.71482 0.000568 0.002876 0.010069
1.35531 9.91288 11.91696 0.000798 -0.001351 0.000784
1.04768 5.26685 0.46840 0.000319 -0.003820 0.007206
5.25078 10.35826 2.41118 -0.006651 -0.002032 -0.000544
5.40910 11.61892 4.54451 0.004947 -0.002331 -0.003826
2.23304 9.21476 6.18849 -0.002864 -0.000322 0.003454
2.08658 7.94178 4.05811 -0.006610 0.001419 -0.000730
6.52241 11.56679 6.70094 0.001006 0.002826 -0.000116
7.54444 0.08759 7.70825 0.008031 -0.000051 0.006928
3.63439 1.72732 8.49831 0.001604 0.001805 0.003870
2.60684 13.15253 7.49526 -0.009040 0.004878 -0.000038
5.40481 6.19453 9.69372 0.005961 0.005862 -0.003214
8.97569 3.30005 11.85411 0.004428 -0.002487 0.009180
10.33903 7.69346 0.77655 -0.004532 0.003772 -0.007942
12.08435 9.42725 0.84429 0.000566 -0.000192 0.003430
10.19815 11.48547 11.04062 0.004802 -0.000722 -0.002400
8.45552 9.74347 10.93848 0.003555 -0.002393 -0.008999
1.24373 11.84523 0.10183 -0.000863 -0.005543 -0.001764
1.80652 12.53616 2.41995 0.013183 -0.001634 0.001948
11.14165 13.06772 3.24964 -0.005892 0.004264 -0.000161
10.58022 12.27819 0.97833 -0.007132 -0.000309 -0.001928
1.47870 1.83048 7.61071 0.006737 -0.004442 -0.002730
10.98656 12.22779 7.70506 -0.009205 -0.005049 0.004444
9.86674 1.11464 11.93783 -0.005104 -0.006037 -0.008881
9.21961 1.89175 0.70839 -0.010271 -0.000057 -0.004490
13.34249 2.68191 1.64609 -0.006299 0.000679 0.002937
0.47624 1.85585 12.88947 0.014156 -0.001810 0.004615
9.01339 4.06920 1.18282 -0.004904 0.000629 0.002974
7.09693 5.24154 2.22790 -0.004552 0.001574 0.004248
8.54151 4.13875 6.12654 -0.004246 0.001383 -0.000090
10.44235 2.90814 5.07080 0.007160 -0.002280 0.005919
7.29186 9.10169 7.22460 0.003514 0.004548 -0.003219
3.17340 6.15421 7.16199 -0.004785 -0.005360 -0.003629
1.13667 10.13998 9.28779 -0.002044 -0.005657 -0.007253
13.50933 12.13293 9.93639 -0.004117 -0.006205 -0.007754
3.60158 0.32983 11.53813 -0.009819 -0.007047 -0.004163
4.77094 11.68485 11.02972 0.007566 0.000663 -0.000634
13.30043 3.36710 11.21686 0.004530 -0.003473 -0.012687
11.58012 3.42735 9.42346 0.006999 0.002106 -0.001253
1.17862 5.01116 6.92143 -0.003247 -0.000041 0.002098
2.91324 4.40078 8.57600 0.018455 -0.001900 -0.010990
11.88253 7.29153 3.71932 -0.002388 -0.001822 -0.005886
9.78751 8.42162 8.21587 -0.004938 0.001765 0.003804
7.83878 10.64454 2.44779 -0.000085 -0.000849 0.005177
6.40834 12.53610 1.73163 -0.000537 -0.001240 -0.002507
7.89442 1.43272 5.00382 0.000349 -0.001153 -0.002658
9.33652 13.00369 5.72783 0.000461 -0.001011 0.004399
4.03093 2.70187 3.04014 0.013491 -0.004020 -0.007927
2.85729 3.44538 0.96359 0.000524 0.005319 0.007140
5.90719 1.54337 12.05013 -0.000507 -0.003624 -0.000869
7.09989 0.86807 0.62197 -0.000522 -0.002338 -0.001751
11.34304 6.63430 10.34843 -0.000772 -0.004472 -0.002634
3.78168 2.87253 12.20035 -0.001064 -0.003574 0.010018
-----------------------------------------------------------------------------------
total drift: -0.013636 -0.039742 0.052360
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6101784479 eV
energy without entropy= -1428.6588992395 energy(sigma->0) = -1428.62641871
d Force = 0.4411556E-03[ 0.331E-03, 0.552E-03] d Energy = 0.4476027E-03-0.645E-05
d Force =-0.8314024E+00[-0.831E+00,-0.831E+00] d Ewald =-0.8314025E+00 0.175E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000448 1 .order -0.000441 -0.000552 -0.000331
(g-gl).g = 0.257E-02 g.g = 0.251E-02 gl.gl = 0.191E-02
g(Force) = 0.251E-02 g(Stress)= 0.000E+00 ortho = 0.703E-04
gamma = 1.34459
trial = 0.21205
opt step = 0.52954 (harmonic = 0.52954) maximal distance =0.00193917
next E = -1428.610420 (d E = -0.00069)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1515639E-04 (-0.1498063E-01)
number of electron 691.9999996 magnetization
augmentation part 29.5020404 magnetization
free energy = -0.142861016962E+04 energy without entropy= -0.142865894275E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2762170E-03 (-0.3427065E-03)
number of electron 691.9999996 magnetization
augmentation part 29.5014339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9613
0.9613
free energy = -0.142861044584E+04 energy without entropy= -0.142865926530E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1223602E-04 (-0.8970976E-05)
number of electron 691.9999996 magnetization
augmentation part 29.5016689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
1.0188 1.8853
free energy = -0.142861043360E+04 energy without entropy= -0.142865927016E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1140128E-05 (-0.3428718E-05)
number of electron 691.9999996 magnetization
augmentation part 29.5016689 magnetization
free energy = -0.142861043246E+04 energy without entropy= -0.142865930766E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1563 2 -55.2422 3 -55.2603 4 -57.1787 5 -55.1036
6 -55.3072 7 -55.3240 8 -55.2080 9 -57.2460 10 -57.2650
11 -55.3606 12 -54.4440 13 -54.3233 14 -55.8740 15 -54.3782
16 -54.4933 17 -55.6910 18 -54.2724 19 -54.3677 20 -55.4156
21 -54.4216 22 -54.2607 23 -57.4343 24 -55.5448 25 -55.5406
26 -57.4777 27 -55.4444 28 -55.5525 29 -55.5159 30 -55.3648
31 -57.4090 32 -57.4611 33 -55.3349 34 -54.1365 35 -54.0856
36 -55.4460 37 -53.8989 38 -54.1587 39 -55.5906 40 -54.1597
41 -54.3234 42 -55.2708 43 -54.2831 44 -54.1392 45 -57.3195
46 -55.3454 47 -55.4273 48 -57.3126 49 -55.2965 50 -55.5002
51 -55.2672 52 -55.2136 53 -56.9569 54 -57.5128 55 -55.3887
56 -54.2207 57 -54.3071 58 -55.7183 59 -54.1960 60 -54.2882
61 -55.9996 62 -54.4032 63 -54.5795 64 -55.4262 65 -54.6839
66 -54.5272 67 -57.2380 68 -55.4064 69 -55.4053 70 -57.2940
71 -55.2467 72 -55.3528 73 -55.3965 74 -55.3273 75 -57.3374
76 -57.1898 77 -55.3278 78 -54.1881 79 -54.2388 80 -55.7657
81 -54.1537 82 -54.2030 83 -56.4592 84 -55.0416 85 -55.0378
86 -56.0543 87 -55.1953 88 -54.6354 89 -57.8786 90 -55.6101
91 -55.6160 92 -57.7280 93 -55.4244 94 -55.4509 95 -55.4327
96 -55.4107 97 -57.3558 98 -57.3044 99 -55.4619 100 -54.5572
101 -54.4434 102 -55.8749 103 -54.3268 104 -54.5332 105 -55.4764
106 -53.8056 107 -53.8640 108 -53.6713 109 -53.9957 110 -54.0599
111 -70.2847 112 -70.6198 113 -70.9171 114 -70.8781 115 -70.7012
116 -70.5776 117 -70.6049 118 -70.7060 119 -71.1974 120 -70.8041
121 -77.2662 122 -75.8481 123 -75.8217 124 -75.9473 125 -76.0019
126 -76.8700 127 -76.1039 128 -76.1972 129 -76.1467 130 -76.1612
131 -77.3144 132 -76.0958 133 -75.9461 134 -75.5413 135 -75.7637
136 -77.1984 137 -75.8712 138 -76.0300 139 -76.0226 140 -75.8935
141 -77.1383 142 -76.6966 143 -76.4488 144 -76.0696 145 -75.9946
146 -37.9640 147 -38.1151 148 -37.6243 149 -37.6355 150 -37.7584
151 -37.7684 152 -37.4943 153 -37.5127 154 -37.7536 155 -37.6556
156 -38.4135 157 -38.2263 158 -37.2919 159 -37.4218 160 -36.9700
161 -37.2915 162 -37.3469 163 -37.4328 164 -37.5882 165 -37.4469
166 -38.2956 167 -38.1301 168 -37.2618 169 -37.7284 170 -37.4191
171 -37.4467 172 -37.6351 173 -37.7346 174 -38.0437 175 -37.8821
176 -38.1791 177 -38.2694 178 -37.2826 179 -37.6808 180 -37.3794
181 -37.2117 182 -37.8771 183 -38.1125 184 -38.1912 185 -37.7591
186 -38.3399 187 -38.3726 188 -37.7117 189 -37.7530 190 -37.6083
191 -37.8210 192 -36.8926 193 -37.0495 194 -37.3497 195 -37.5806
196 -39.8675 197 -36.8326
E-fermi : -0.4044 XC(G=0): -7.3481 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9869 2.00000
2 -22.6620 2.00000
3 -22.6566 2.00000
4 -22.6243 2.00000
5 -22.6170 2.00000
6 -22.5723 2.00000
7 -22.5532 2.00000
8 -22.5348 2.00000
9 -22.4634 2.00000
10 -22.4433 2.00000
11 -22.4033 2.00000
12 -22.3954 2.00000
13 -22.3531 2.00000
14 -22.2799 2.00000
15 -22.2290 2.00000
16 -22.1023 2.00000
17 -22.0846 2.00000
18 -21.9833 2.00000
19 -21.9296 2.00000
20 -21.8947 2.00000
21 -21.8849 2.00000
22 -21.8759 2.00000
23 -21.8057 2.00000
24 -21.7444 2.00000
25 -21.4985 2.00000
26 -20.2763 2.00000
27 -19.9495 2.00000
28 -19.8840 2.00000
29 -19.8714 2.00000
30 -19.7752 2.00000
31 -19.7370 2.00000
32 -19.7271 2.00000
33 -19.6927 2.00000
34 -19.6497 2.00000
35 -19.3894 2.00000
36 -18.1632 2.00000
37 -18.1026 2.00000
38 -17.9762 2.00000
39 -17.9303 2.00000
40 -17.7508 2.00000
41 -17.2835 2.00000
42 -17.1345 2.00000
43 -17.1172 2.00000
44 -16.9768 2.00000
45 -16.9056 2.00000
46 -16.8476 2.00000
47 -16.7678 2.00000
48 -16.6927 2.00000
49 -16.5946 2.00000
50 -16.4059 2.00000
51 -16.0215 2.00000
52 -15.9557 2.00000
53 -15.8613 2.00000
54 -15.7550 2.00000
55 -15.6227 2.00000
56 -15.3634 2.00000
57 -15.2734 2.00000
58 -15.2535 2.00000
59 -15.0677 2.00000
60 -15.0072 2.00000
61 -14.9902 2.00000
62 -14.7827 2.00000
63 -14.7525 2.00000
64 -14.7234 2.00000
65 -14.4247 2.00000
66 -14.3352 2.00000
67 -14.2955 2.00000
68 -14.2216 2.00000
69 -14.1986 2.00000
70 -14.1766 2.00000
71 -14.0880 2.00000
72 -14.0327 2.00000
73 -13.9905 2.00000
74 -13.9721 2.00000
75 -13.9284 2.00000
76 -13.8707 2.00000
77 -13.7160 2.00000
78 -13.6461 2.00000
79 -13.4952 2.00000
80 -13.3891 2.00000
81 -13.0454 2.00000
82 -12.9228 2.00000
83 -12.8834 2.00000
84 -12.7869 2.00000
85 -12.6645 2.00000
86 -12.5634 2.00000
87 -12.5487 2.00000
88 -12.5081 2.00000
89 -12.4514 2.00000
90 -12.2914 2.00000
91 -12.1735 2.00000
92 -12.0017 2.00000
93 -11.9672 2.00000
94 -11.7420 2.00000
95 -11.7006 2.00000
96 -11.6212 2.00000
97 -11.4614 2.00000
98 -11.4506 2.00000
99 -11.3252 2.00000
100 -11.2089 2.00000
101 -11.1710 2.00000
102 -11.0732 2.00000
103 -11.0417 2.00000
104 -10.9926 2.00000
105 -10.9754 2.00000
106 -10.8993 2.00000
107 -10.8354 2.00000
108 -10.6911 2.00000
109 -10.6519 2.00000
110 -10.5734 2.00000
111 -10.5467 2.00000
112 -10.5320 2.00000
113 -10.4242 2.00000
114 -10.3791 2.00000
115 -10.3369 2.00000
116 -10.2695 2.00000
117 -10.2666 2.00000
118 -10.2030 2.00000
119 -10.1860 2.00000
120 -10.1053 2.00000
121 -10.0565 2.00000
122 -10.0061 2.00000
123 -9.9214 2.00000
124 -9.8023 2.00000
125 -9.7150 2.00000
126 -9.5734 2.00000
127 -9.4749 2.00000
128 -9.4222 2.00000
129 -9.3318 2.00000
130 -9.2215 2.00000
131 -9.1759 2.00000
132 -9.1180 2.00000
133 -9.0979 2.00000
134 -9.0432 2.00000
135 -8.9502 2.00000
136 -8.8609 2.00000
137 -8.8172 2.00000
138 -8.8005 2.00000
139 -8.7892 2.00000
140 -8.7075 2.00000
141 -8.6969 2.00000
142 -8.4671 2.00000
143 -8.4027 2.00000
144 -8.3468 2.00000
145 -8.2837 2.00000
146 -8.1402 2.00000
147 -8.1051 2.00000
148 -8.0800 2.00000
149 -8.0094 2.00000
150 -7.9029 2.00000
151 -7.8603 2.00000
152 -7.8414 2.00000
153 -7.7962 2.00000
154 -7.7835 2.00000
155 -7.7099 2.00000
156 -7.6681 2.00000
157 -7.6235 2.00000
158 -7.5715 2.00000
159 -7.5255 2.00000
160 -7.4214 2.00000
161 -7.3890 2.00000
162 -7.3433 2.00000
163 -7.2948 2.00000
164 -7.2146 2.00000
165 -7.1947 2.00000
166 -7.1586 2.00000
167 -7.1390 2.00000
168 -7.1234 2.00000
169 -7.1152 2.00000
170 -7.0999 2.00000
171 -7.0557 2.00000
172 -7.0324 2.00000
173 -7.0231 2.00000
174 -7.0033 2.00000
175 -6.9623 2.00000
176 -6.9355 2.00000
177 -6.9131 2.00000
178 -6.8894 2.00000
179 -6.8551 2.00000
180 -6.8227 2.00000
181 -6.8128 2.00000
182 -6.7959 2.00000
183 -6.7483 2.00000
184 -6.7408 2.00000
185 -6.6902 2.00000
186 -6.6850 2.00000
187 -6.6615 2.00000
188 -6.6368 2.00000
189 -6.5886 2.00000
190 -6.5723 2.00000
191 -6.5249 2.00000
192 -6.4783 2.00000
193 -6.4596 2.00000
194 -6.4394 2.00000
195 -6.3979 2.00000
196 -6.3812 2.00000
197 -6.3773 2.00000
198 -6.3547 2.00000
199 -6.3349 2.00000
200 -6.2932 2.00000
201 -6.2699 2.00000
202 -6.2283 2.00000
203 -6.1967 2.00000
204 -6.1830 2.00000
205 -6.1453 2.00000
206 -6.1272 2.00000
207 -6.1046 2.00000
208 -6.0986 2.00000
209 -6.0510 2.00000
210 -6.0268 2.00000
211 -6.0058 2.00000
212 -5.9935 2.00000
213 -5.9513 2.00000
214 -5.9443 2.00000
215 -5.9202 2.00000
216 -5.9050 2.00000
217 -5.8912 2.00000
218 -5.8691 2.00000
219 -5.8518 2.00000
220 -5.8260 2.00000
221 -5.8000 2.00000
222 -5.7688 2.00000
223 -5.7572 2.00000
224 -5.7122 2.00000
225 -5.6930 2.00000
226 -5.6832 2.00000
227 -5.6396 2.00000
228 -5.6180 2.00000
229 -5.5760 2.00000
230 -5.5506 2.00000
231 -5.5328 2.00000
232 -5.5202 2.00000
233 -5.5169 2.00000
234 -5.4615 2.00000
235 -5.4498 2.00000
236 -5.3993 2.00000
237 -5.3787 2.00000
238 -5.3579 2.00000
239 -5.3293 2.00000
240 -5.3092 2.00000
241 -5.2844 2.00000
242 -5.2567 2.00000
243 -5.2404 2.00000
244 -5.2113 2.00000
245 -5.1887 2.00000
246 -5.1788 2.00000
247 -5.1179 2.00000
248 -5.1036 2.00000
249 -5.0953 2.00000
250 -5.0784 2.00000
251 -5.0568 2.00000
252 -5.0136 2.00000
253 -4.9804 2.00000
254 -4.9663 2.00000
255 -4.9388 2.00000
256 -4.9194 2.00000
257 -4.8530 2.00000
258 -4.8421 2.00000
259 -4.8181 2.00000
260 -4.7845 2.00000
261 -4.7716 2.00000
262 -4.7384 2.00000
263 -4.6951 2.00000
264 -4.6439 2.00000
265 -4.6293 2.00000
266 -4.5625 2.00000
267 -4.4923 2.00000
268 -4.4011 2.00000
269 -4.3431 2.00000
270 -4.3181 2.00000
271 -4.2938 2.00000
272 -4.1492 2.00000
273 -4.1453 2.00000
274 -4.1120 2.00000
275 -4.0815 2.00000
276 -3.9938 2.00000
277 -3.9924 2.00000
278 -3.8712 2.00000
279 -3.8160 2.00000
280 -3.7146 2.00000
281 -3.6080 2.00000
282 -3.5659 2.00000
283 -3.4517 2.00000
284 -3.4445 2.00000
285 -3.4268 2.00000
286 -3.4072 2.00000
287 -3.2720 2.00000
288 -3.1356 2.00000
289 -3.0659 2.00000
290 -2.9886 2.00000
291 -2.9317 2.00000
292 -2.9047 2.00000
293 -2.8735 2.00000
294 -2.8689 2.00000
295 -2.8500 2.00000
296 -2.8140 2.00000
297 -2.7846 2.00000
298 -2.7566 2.00000
299 -2.7441 2.00000
300 -2.6830 2.00000
301 -2.6372 2.00000
302 -2.6299 2.00000
303 -2.6017 2.00000
304 -2.5635 2.00000
305 -2.5175 2.00000
306 -2.4943 2.00000
307 -2.4756 2.00000
308 -2.3923 2.00000
309 -2.3800 2.00000
310 -2.3736 2.00000
311 -2.3575 2.00000
312 -2.3242 2.00000
313 -2.3007 2.00000
314 -2.2948 2.00000
315 -2.2378 2.00000
316 -2.2234 2.00000
317 -2.1916 2.00000
318 -2.0781 2.00000
319 -1.9922 2.00000
320 -1.9407 2.00000
321 -1.8996 2.00000
322 -1.8638 2.00000
323 -1.8513 2.00000
324 -1.8186 2.00000
325 -1.8082 2.00000
326 -1.7964 2.00000
327 -1.7784 2.00000
328 -1.7477 2.00000
329 -1.6903 2.00000
330 -1.6496 2.00000
331 -1.6438 2.00000
332 -1.5662 2.00000
333 -1.5541 2.00000
334 -1.5085 2.00000
335 -1.4990 2.00000
336 -1.4739 2.00000
337 -1.4577 2.00000
338 -1.4144 2.00000
339 -1.3947 2.00000
340 -1.3194 2.00000
341 -1.2125 2.00000
342 -0.9022 2.00243
343 -0.7294 2.04382
344 -0.6560 2.07059
345 -0.5628 1.97589
346 -0.5409 1.90726
347 0.4900 -0.00000
348 0.5859 -0.00000
349 0.7870 -0.00000
350 0.8439 -0.00000
351 1.0199 -0.00000
352 1.1485 -0.00000
353 1.6042 -0.00000
354 1.6190 -0.00000
355 1.7698 -0.00000
356 1.7940 -0.00000
357 1.8465 -0.00000
358 1.9081 -0.00000
359 1.9253 -0.00000
360 2.1137 -0.00000
361 2.1736 -0.00000
362 2.6797 -0.00000
363 2.9165 -0.00000
364 3.0129 -0.00000
365 3.0246 -0.00000
366 3.0770 -0.00000
367 3.1647 -0.00000
368 3.1913 -0.00000
369 3.2228 -0.00000
370 3.3026 -0.00000
371 3.3159 -0.00000
372 3.3552 -0.00000
373 3.3801 -0.00000
374 3.4750 -0.00000
375 3.5441 -0.00000
376 3.5483 -0.00000
377 3.5858 -0.00000
378 3.6106 -0.00000
379 3.6860 -0.00000
380 3.7734 -0.00000
381 3.8133 -0.00000
382 3.9883 -0.00000
383 4.0705 -0.00000
384 4.1682 -0.00000
385 4.3957 -0.00000
386 4.5602 -0.00000
387 4.5945 -0.00000
388 4.6261 -0.00000
389 4.6489 -0.00000
390 4.6648 -0.00000
391 4.7207 -0.00000
392 4.7547 -0.00000
393 4.7955 -0.00000
394 4.8182 -0.00000
395 4.8663 -0.00000
396 4.9347 0.00000
397 4.9528 0.00000
398 4.9800 0.00000
399 5.0021 0.00000
400 5.0256 0.00000
401 5.0393 0.00000
402 5.0869 0.00000
403 5.1012 0.00000
404 5.1325 0.00000
405 5.2165 0.00000
406 5.2392 0.00000
407 5.3642 0.00000
408 5.4132 0.00000
409 5.4599 0.00000
410 5.5267 0.00000
411 5.6004 0.00000
412 5.6607 0.00000
413 5.7003 0.00000
414 5.7940 0.00000
415 5.8721 0.00000
416 5.9382 0.00000
417 5.9809 0.00000
418 6.0784 0.00000
419 6.1450 0.00000
420 6.1659 0.00000
421 6.2094 0.00000
422 6.2708 0.00000
423 6.3198 0.00000
424 6.3556 0.00000
425 6.3616 0.00000
426 6.4264 0.00000
427 6.5075 0.00000
428 6.5566 0.00000
429 6.5901 0.00000
430 6.6662 0.00000
431 6.6966 0.00000
432 6.7127 0.00000
433 6.7272 0.00000
434 6.7727 0.00000
435 6.7872 0.00000
436 6.8476 0.00000
437 6.8783 0.00000
438 6.9095 0.00000
439 6.9305 0.00000
440 6.9906 0.00000
441 6.9991 0.00000
442 7.0300 0.00000
443 7.0728 0.00000
444 7.1262 0.00000
445 7.1376 0.00000
446 7.1713 0.00000
447 7.1900 0.00000
448 7.2217 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.452 -0.031 -0.315 -0.105 -0.003 -0.070
-4.355 2.231 0.285 0.052 0.241 0.067 0.003 0.046
-0.452 0.285 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.031 0.052 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.315 0.241 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3749.60435 105.28823 -2964.99918 -201.32055 2267.25816 1115.42127
Hartree 6029.68666 9682.63861 6538.03471 -322.21557 1159.55974 205.28558
E(xc) -2772.14465 -2774.22604 -2771.98422 0.98098 5.80284 4.87926
Local -10908.05597-18511.77725-12262.63849 550.30784 -3355.43483 -1241.59964
n-local -1259.82800 -1258.34962 -1257.48744 -8.14311 0.02232 -5.16857
augment 137.08146 139.37776 140.84330 -0.37365 2.27061 0.26149
Kinetic 11606.21965 11703.55387 11662.46572 -16.99846 -81.27796 -75.01083
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8308062 -17.6800393 -19.9512223 2.2374803 -1.7991182 4.0685537
in kB -13.5855215 -11.5306413 -13.0118708 1.4592491 -1.1733564 2.6534462
external PRESSURE = -12.7093445 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.482E+02 -.133E+02 -.767E+02 0.517E+02 0.144E+02 0.789E+02 -.355E+01 -.113E+01 -.226E+01 -.539E-03 -.101E-02 0.147E-02
-.553E+02 0.702E+02 -.959E+02 0.559E+02 -.709E+02 0.965E+02 -.523E+00 0.653E+00 -.586E+00 -.460E-03 -.179E-03 0.119E-02
-.518E+02 -.256E+02 -.185E+02 0.524E+02 0.266E+02 0.183E+02 -.612E+00 -.105E+01 0.204E+00 -.563E-03 -.947E-03 0.135E-02
-.295E+02 -.346E+01 -.326E+01 0.331E+02 0.432E+01 0.590E+01 -.356E+01 -.849E+00 -.264E+01 0.312E-03 -.193E-02 0.232E-02
-.545E+02 -.762E+02 -.449E+01 0.546E+02 0.796E+02 0.283E+01 -.170E+00 -.339E+01 0.167E+01 -.133E-02 -.130E-02 0.115E-02
-.594E+02 -.821E+01 0.225E+01 0.589E+02 0.870E+01 -.339E+01 0.530E+00 -.488E+00 0.114E+01 -.144E-02 -.522E-03 0.735E-03
-.397E+02 0.109E+03 -.435E+02 0.393E+02 -.110E+03 0.433E+02 0.457E+00 0.108E+01 0.275E+00 -.156E-02 -.747E-03 0.270E-03
-.356E+02 0.149E+03 -.125E+03 0.354E+02 -.152E+03 0.126E+03 0.254E+00 0.294E+01 -.118E+01 -.111E-02 0.401E-03 -.152E-03
-.965E+01 0.695E+02 0.265E+02 0.711E+01 -.702E+02 -.300E+02 0.253E+01 0.785E+00 0.346E+01 -.604E-03 -.925E-03 0.104E-02
-.444E+02 0.226E+02 0.220E+02 0.415E+02 -.246E+02 -.248E+02 0.289E+01 0.194E+01 0.285E+01 -.741E-03 0.706E-04 0.139E-02
-.337E+02 0.229E+02 0.840E+01 0.351E+02 -.204E+02 -.286E+01 -.133E+01 -.251E+01 -.554E+01 -.230E-03 0.593E-03 0.283E-03
-.978E+02 -.438E+02 0.117E+03 0.993E+02 0.445E+02 -.118E+03 -.152E+01 -.695E+00 0.128E+01 0.841E-04 0.425E-03 -.142E-03
-.617E+02 -.903E+02 0.925E+02 0.636E+02 0.917E+02 -.931E+02 -.194E+01 -.144E+01 0.593E+00 0.327E-03 0.329E-04 -.191E-02
0.362E+02 -.347E+01 0.101E+03 -.363E+02 0.244E+00 -.108E+03 0.130E+00 0.324E+01 0.673E+01 0.581E-04 -.106E-02 -.436E-02
0.147E+03 0.609E+02 -.542E+01 -.149E+03 -.615E+02 0.647E+01 0.135E+01 0.627E+00 -.104E+01 -.976E-03 -.745E-03 -.192E-02
0.129E+03 0.997E+02 0.413E+01 -.130E+03 -.101E+03 -.412E+01 0.146E+01 0.898E+00 -.241E-02 -.380E-03 0.120E-03 -.962E-03
-.131E+02 -.721E+02 0.708E+02 0.168E+02 0.786E+02 -.691E+02 -.362E+01 -.654E+01 -.172E+01 0.149E-02 0.391E-02 -.520E-03
-.104E+03 0.103E+02 0.631E+02 0.106E+03 -.119E+02 -.633E+02 -.194E+01 0.161E+01 0.288E+00 0.948E-03 0.185E-02 -.939E-03
-.140E+03 -.165E+02 0.237E+02 0.142E+03 0.161E+02 -.240E+02 -.225E+01 0.414E+00 0.334E+00 0.209E-03 0.111E-02 -.536E-03
-.256E+02 -.262E+01 0.363E+02 0.231E+02 -.273E+01 -.394E+02 0.255E+01 0.536E+01 0.314E+01 0.188E-03 0.112E-02 0.648E-04
0.633E+02 -.844E+02 0.126E+02 -.647E+02 0.853E+02 -.118E+02 0.145E+01 -.843E+00 -.731E+00 0.195E-04 0.852E-03 -.488E-03
0.926E+02 -.606E+02 0.644E+02 -.946E+02 0.606E+02 -.644E+02 0.198E+01 -.699E-01 0.645E-01 0.208E-03 0.223E-02 -.193E-03
-.347E+02 -.164E+02 -.262E+02 0.356E+02 0.199E+02 0.286E+02 -.934E+00 -.353E+01 -.233E+01 -.124E-02 0.148E-02 -.415E-03
-.432E+02 0.293E+02 -.466E+02 0.441E+02 -.293E+02 0.475E+02 -.962E+00 -.341E-01 -.918E+00 -.902E-04 -.300E-03 0.366E-03
0.351E+02 -.469E+02 -.111E+02 -.356E+02 0.480E+02 0.114E+02 0.472E+00 -.109E+01 -.334E+00 -.527E-04 -.717E-03 -.182E-04
-.287E+02 -.310E+02 -.226E+02 0.303E+02 0.340E+02 0.256E+02 -.157E+01 -.295E+01 -.295E+01 0.284E-03 -.975E-03 0.330E-03
0.107E+03 -.648E+02 -.276E+01 -.109E+03 0.666E+02 0.149E+01 0.231E+01 -.179E+01 0.127E+01 0.102E-03 -.138E-02 -.293E-03
0.988E+02 -.196E+02 -.288E+02 -.996E+02 0.196E+02 0.280E+02 0.898E+00 0.359E-02 0.760E+00 0.510E-03 -.133E-02 -.452E-03
0.290E+02 0.530E+02 -.656E+02 -.286E+02 -.543E+02 0.655E+02 -.392E+00 0.125E+01 0.122E+00 0.518E-03 -.144E-02 0.204E-04
-.476E+02 0.837E+02 -.773E+02 0.501E+02 -.859E+02 0.790E+02 -.247E+01 0.214E+01 -.167E+01 0.308E-03 -.719E-03 0.572E-03
0.828E+02 0.261E+02 -.410E+02 -.849E+02 -.291E+02 0.385E+02 0.206E+01 0.298E+01 0.247E+01 0.258E-02 0.223E-03 0.182E-02
0.653E+02 0.177E+02 -.496E+02 -.666E+02 -.214E+02 0.479E+02 0.128E+01 0.373E+01 0.173E+01 0.222E-02 -.457E-03 0.590E-03
0.789E+02 -.554E+02 -.584E+02 -.747E+02 0.608E+02 0.593E+02 -.419E+01 -.547E+01 -.868E+00 0.958E-03 -.217E-03 0.435E-03
0.266E+02 0.603E+02 -.142E+03 -.262E+02 -.616E+02 0.144E+03 -.417E+00 0.134E+01 -.252E+01 0.264E-03 -.384E-04 0.262E-03
-.401E+02 0.547E+02 -.125E+03 0.411E+02 -.552E+02 0.127E+03 -.105E+01 0.466E+00 -.147E+01 -.563E-03 -.482E-03 0.527E-03
0.708E+02 0.118E+02 -.251E+01 -.762E+02 -.165E+02 0.227E+01 0.540E+01 0.468E+01 0.246E+00 -.185E-02 -.111E-02 0.746E-03
0.117E+03 -.868E+02 0.777E+02 -.117E+03 0.894E+02 -.799E+02 0.637E+00 -.261E+01 0.215E+01 -.413E-03 -.505E-03 0.432E-03
0.135E+03 -.806E+02 0.657E+02 -.136E+03 0.815E+02 -.678E+02 0.107E+01 -.963E+00 0.205E+01 0.172E-02 -.171E-03 0.103E-02
-.426E+02 -.843E+01 -.545E+02 0.443E+02 0.107E+02 0.609E+02 -.170E+01 -.223E+01 -.638E+01 -.289E-03 0.564E-03 0.253E-02
-.163E+03 0.332E+01 0.277E+01 0.165E+03 -.397E+01 -.391E+01 -.202E+01 0.648E+00 0.115E+01 -.977E-03 0.867E-04 0.146E-02
-.189E+03 -.177E+02 -.243E+02 0.191E+03 0.173E+02 0.244E+02 -.218E+01 0.377E+00 -.129E+00 -.111E-02 -.269E-03 0.437E-03
-.769E+02 -.296E+02 0.195E+02 0.763E+02 0.286E+02 -.260E+02 0.714E+00 0.980E+00 0.651E+01 -.506E-03 -.451E-03 0.372E-03
0.808E+02 -.505E+02 -.402E+02 -.823E+02 0.510E+02 0.409E+02 0.141E+01 -.496E+00 -.649E+00 0.268E-03 -.506E-03 -.334E-03
0.129E+03 -.994E+01 -.153E+02 -.132E+03 0.102E+02 0.150E+02 0.211E+01 -.239E+00 0.302E+00 0.101E-04 0.142E-03 0.612E-03
-.293E+02 -.770E+01 -.354E+02 0.290E+02 0.968E+01 0.393E+02 0.257E+00 -.198E+01 -.389E+01 0.102E-03 -.283E-03 -.209E-02
0.485E+02 0.300E+02 0.854E+01 -.493E+02 -.303E+02 -.756E+01 0.847E+00 0.294E+00 -.992E+00 -.254E-03 -.437E-03 -.262E-03
-.521E+02 -.606E+02 0.580E+02 0.527E+02 0.615E+02 -.576E+02 -.629E+00 -.979E+00 -.464E+00 0.138E-03 -.443E-03 0.201E-03
-.408E+02 -.479E+02 0.125E+02 0.400E+02 0.486E+02 -.837E+01 0.751E+00 -.689E+00 -.408E+01 -.119E-02 -.197E-02 -.104E-02
-.103E+03 -.785E+02 0.988E+02 0.105E+03 0.803E+02 -.989E+02 -.243E+01 -.185E+01 0.131E+00 0.185E-03 0.141E-04 0.527E-03
-.199E+02 -.173E+02 0.918E+02 0.207E+02 0.173E+02 -.924E+02 -.780E+00 0.766E-01 0.621E+00 -.243E-03 0.197E-03 0.531E-03
0.114E+03 0.453E+02 0.794E+02 -.114E+03 -.460E+02 -.798E+02 0.902E+00 0.697E+00 0.313E+00 -.443E-03 -.129E-03 0.941E-03
0.139E+03 0.834E+02 0.268E+02 -.141E+03 -.856E+02 -.265E+02 0.258E+01 0.225E+01 -.263E+00 -.433E-03 -.348E-03 0.333E-03
0.742E+02 0.295E+02 0.628E+02 -.729E+02 -.307E+02 -.664E+02 -.122E+01 0.116E+01 0.360E+01 0.210E-03 0.425E-03 0.849E-03
-.182E+02 -.444E+02 0.121E+02 0.173E+02 0.478E+02 -.166E+02 0.100E+01 -.338E+01 0.451E+01 -.211E-02 0.616E-03 -.163E-03
0.379E+02 -.162E+02 -.689E+02 -.396E+02 0.179E+02 0.746E+02 0.173E+01 -.174E+01 -.572E+01 -.995E-03 0.575E-03 0.784E-03
0.161E+03 0.211E+02 0.518E+01 -.164E+03 -.218E+02 -.669E+01 0.245E+01 0.743E+00 0.153E+01 0.399E-03 0.643E-03 0.101E-02
0.157E+03 0.155E+02 -.277E+02 -.159E+03 -.161E+02 0.275E+02 0.152E+01 0.601E+00 0.248E+00 0.677E-03 0.441E-04 -.909E-03
-.155E+02 -.382E+02 -.260E+02 0.173E+02 0.364E+02 0.188E+02 -.177E+01 0.180E+01 0.727E+01 -.689E-04 -.829E-03 -.439E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.172E+01 -.713E+00 -.869E+00 -.755E-03 -.339E-03 -.138E-02
-.144E+03 -.396E+02 -.995E+02 0.147E+03 0.393E+02 0.999E+02 -.227E+01 0.282E+00 -.335E+00 -.157E-02 0.130E-03 0.218E-04
0.269E+01 -.252E+02 -.155E+02 -.870E+01 0.287E+02 0.179E+02 0.602E+01 -.344E+01 -.243E+01 -.306E-02 0.162E-02 -.677E-04
0.369E+02 -.370E+02 0.105E+03 -.374E+02 0.376E+02 -.107E+03 0.461E+00 -.541E+00 0.263E+01 -.107E-02 0.744E-03 0.480E-04
0.971E+02 -.620E+02 0.127E+03 -.980E+02 0.629E+02 -.129E+03 0.877E+00 -.922E+00 0.110E+01 0.292E-03 -.184E-03 0.249E-03
0.313E+02 0.404E+02 0.476E+02 -.277E+02 -.443E+02 -.506E+02 -.365E+01 0.386E+01 0.304E+01 -.777E-03 0.416E-03 -.220E-03
-.167E+02 0.502E+02 -.115E+03 0.167E+02 -.500E+02 0.116E+03 0.463E-01 -.211E+00 -.935E+00 -.106E-02 0.420E-03 -.960E-03
-.756E+02 0.541E+02 -.951E+02 0.766E+02 -.549E+02 0.963E+02 -.962E+00 0.787E+00 -.115E+01 -.135E-02 0.490E-03 0.901E-04
0.556E+02 -.180E+01 0.402E+02 -.572E+02 0.454E+01 -.374E+02 0.167E+01 -.270E+01 -.280E+01 0.183E-02 0.869E-04 -.827E-03
0.828E+02 0.514E+02 0.436E+02 -.839E+02 -.520E+02 -.432E+02 0.110E+01 0.552E+00 -.403E+00 0.705E-03 -.227E-02 -.199E-02
-.303E+02 -.230E+02 0.199E+02 0.304E+02 0.240E+02 -.192E+02 -.171E+00 -.954E+00 -.662E+00 0.111E-02 -.200E-02 -.216E-02
0.395E+02 -.996E+01 0.204E+02 -.420E+02 0.117E+02 -.173E+02 0.244E+01 -.174E+01 -.305E+01 -.120E-02 -.299E-02 -.701E-03
-.117E+03 -.446E+02 -.457E+01 0.120E+03 0.467E+02 0.450E+01 -.265E+01 -.211E+01 0.682E-01 0.113E-02 -.122E-02 -.192E-02
-.800E+02 0.189E+02 -.191E+02 0.810E+02 -.186E+02 0.188E+02 -.108E+01 -.252E+00 0.355E+00 -.165E-03 -.144E-02 -.143E-02
0.578E+02 0.927E+02 0.325E+00 -.584E+02 -.935E+02 -.106E+01 0.572E+00 0.758E+00 0.736E+00 -.119E-02 -.159E-02 -.992E-03
0.139E+03 0.971E+02 0.387E+02 -.141E+03 -.989E+02 -.388E+02 0.239E+01 0.177E+01 0.197E+00 -.300E-03 -.118E-02 -.905E-03
-.740E+01 0.754E+02 0.279E+01 0.988E+01 -.776E+02 -.548E+01 -.247E+01 0.224E+01 0.268E+01 -.328E-02 -.119E-02 0.192E-03
-.532E+02 0.451E+02 -.430E+02 0.544E+02 -.479E+02 0.401E+02 -.120E+01 0.289E+01 0.294E+01 -.226E-02 -.165E-02 -.955E-03
-.184E+02 0.118E+01 -.744E+02 0.154E+02 0.413E+01 0.765E+02 0.301E+01 -.532E+01 -.209E+01 -.970E-03 -.506E-03 -.808E-03
0.771E+02 0.656E+02 0.534E+02 -.789E+02 -.673E+02 -.548E+02 0.178E+01 0.164E+01 0.147E+01 -.124E-02 0.448E-03 -.624E-03
0.715E+02 0.625E+02 0.150E+02 -.736E+02 -.633E+02 -.154E+02 0.205E+01 0.816E+00 0.333E+00 -.122E-02 0.758E-03 -.586E-03
-.751E+02 0.328E+02 -.641E+02 0.784E+02 -.393E+02 0.628E+02 -.330E+01 0.656E+01 0.133E+01 -.114E-02 0.414E-03 -.456E-03
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.676E+02 0.145E+03 -.171E+01 -.118E+01 -.881E+00 -.678E-04 0.166E-02 0.431E-03
-.154E+03 -.244E+02 -.147E+03 0.156E+03 0.245E+02 0.148E+03 -.255E+01 -.107E+00 -.147E+01 -.222E-03 0.766E-03 0.195E-03
-.481E+02 -.552E+02 0.338E+02 0.451E+02 0.551E+02 -.377E+02 0.296E+01 0.107E+00 0.389E+01 -.766E-03 -.312E-03 -.161E-02
0.107E+01 -.707E+02 -.455E+02 -.391E+00 0.719E+02 0.475E+02 -.676E+00 -.122E+01 -.198E+01 -.704E-03 0.452E-03 -.742E-04
0.118E+03 0.222E+01 0.137E+02 -.120E+03 -.333E+01 -.130E+02 0.199E+01 0.111E+01 -.744E+00 0.257E-03 -.259E-04 0.491E-03
-.216E+02 0.813E+01 0.830E+02 0.253E+02 -.116E+02 -.794E+02 -.369E+01 0.348E+01 -.362E+01 -.326E-03 0.216E-04 0.681E-03
-.848E+02 -.708E+02 0.156E+03 0.865E+02 0.714E+02 -.158E+03 -.159E+01 -.619E+00 0.142E+01 0.414E-03 -.591E-03 0.531E-03
-.136E+03 -.557E+02 0.692E+02 0.139E+03 0.555E+02 -.693E+02 -.313E+01 0.189E+00 0.122E+00 -.356E-03 -.109E-02 0.338E-03
0.410E+02 -.239E+02 0.554E+02 -.416E+02 0.283E+02 -.578E+02 0.592E+00 -.439E+01 0.248E+01 0.178E-02 -.106E-04 -.127E-02
0.102E+02 -.262E+02 -.196E+02 -.109E+02 0.277E+02 0.196E+02 0.700E+00 -.150E+01 0.407E-01 0.394E-03 0.272E-04 -.173E-03
-.759E+02 0.724E+01 0.111E+03 0.760E+02 -.635E+01 -.112E+03 -.746E-01 -.886E+00 0.138E+01 -.234E-03 0.501E-03 -.418E-03
-.158E+02 -.260E+02 0.962E+02 0.135E+02 0.300E+02 -.978E+02 0.233E+01 -.400E+01 0.158E+01 0.361E-03 -.346E-03 0.348E-03
-.132E+03 0.539E+02 0.166E+03 0.133E+03 -.545E+02 -.169E+03 -.900E+00 0.596E+00 0.296E+01 -.280E-03 0.171E-03 -.842E-03
-.104E+03 0.535E+02 0.796E+02 0.104E+03 -.542E+02 -.804E+02 -.516E+00 0.740E+00 0.713E+00 -.404E-03 0.551E-03 -.136E-02
-.438E+02 -.323E+01 -.803E+02 0.440E+02 0.292E+01 0.811E+02 -.201E+00 0.308E+00 -.833E+00 -.376E-03 0.411E-03 -.899E-03
0.247E+02 -.377E+02 -.135E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.883E+00 -.266E+01 0.193E-03 0.729E-04 -.448E-03
-.174E+02 0.206E+02 -.451E+02 0.197E+02 -.242E+02 0.462E+02 -.224E+01 0.360E+01 -.110E+01 -.872E-04 0.412E-03 -.174E-02
-.277E+02 0.705E+02 0.357E+02 0.302E+02 -.736E+02 -.334E+02 -.252E+01 0.304E+01 -.236E+01 -.269E-03 0.556E-03 -.325E-03
0.402E+02 -.330E+02 0.618E+02 -.434E+02 0.378E+02 -.641E+02 0.317E+01 -.489E+01 0.234E+01 0.393E-03 -.286E-03 -.318E-03
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.604E+00 0.163E+01 0.111E+01 0.381E-03 -.688E-04 -.233E-03
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.162E+03 0.983E+00 0.843E+00 0.172E+01 0.383E-03 -.115E-03 -.301E-03
0.184E+02 0.141E+02 0.304E+02 -.141E+02 -.196E+02 -.291E+02 -.432E+01 0.549E+01 -.133E+01 0.611E-03 -.434E-03 -.382E-03
-.899E+01 -.110E+03 -.658E+02 0.929E+01 0.112E+03 0.670E+02 -.306E+00 -.190E+01 -.126E+01 0.319E-03 -.216E-03 -.256E-03
-.451E+02 -.956E+02 -.715E+02 0.460E+02 0.963E+02 0.728E+02 -.907E+00 -.683E+00 -.134E+01 0.158E-03 -.268E-03 -.686E-03
0.631E+02 -.368E+01 0.320E+02 -.672E+02 0.561E+01 -.384E+02 0.405E+01 -.193E+01 0.648E+01 -.608E-04 0.320E-03 -.130E-02
0.113E+03 -.475E+02 -.872E+02 -.114E+03 0.485E+02 0.891E+02 0.187E+01 -.986E+00 -.189E+01 0.110E-04 0.464E-03 -.313E-03
0.109E+03 -.733E+02 -.422E+02 -.110E+03 0.740E+02 0.419E+02 0.978E+00 -.691E+00 0.333E+00 0.635E-04 0.201E-03 0.345E-03
0.455E+02 -.438E+02 0.306E+02 -.467E+02 0.446E+02 -.323E+02 0.127E+01 -.837E+00 0.175E+01 0.313E-03 0.162E-03 0.406E-03
-.278E+02 0.443E+02 0.588E+02 0.275E+02 -.441E+02 -.599E+02 0.310E+00 -.218E+00 0.110E+01 0.657E-03 0.165E-03 0.939E-03
-.617E+02 0.709E+02 0.539E+02 0.628E+02 -.714E+02 -.551E+02 -.105E+01 0.443E+00 0.123E+01 0.188E-03 0.283E-03 0.893E-04
0.109E+03 0.528E+01 0.641E+02 -.114E+03 -.512E+01 -.657E+02 0.487E+01 -.170E+00 0.153E+01 -.175E-03 -.798E-03 0.157E-02
-.130E+03 0.352E+02 -.895E+01 0.139E+03 -.364E+02 0.788E+01 -.829E+01 0.117E+01 0.106E+01 -.686E-03 0.380E-03 0.131E-02
-.402E+02 0.384E+02 0.495E+02 0.420E+02 -.401E+02 -.525E+02 -.174E+01 0.162E+01 0.302E+01 -.213E-03 0.264E-03 0.886E-04
0.824E+02 -.722E+02 -.120E+03 -.835E+02 0.747E+02 0.124E+03 0.108E+01 -.250E+01 -.469E+01 0.265E-02 0.127E-02 0.115E-02
-.973E+02 -.136E+02 0.724E+02 0.101E+03 0.125E+02 -.748E+02 -.355E+01 0.110E+01 0.234E+01 -.421E-03 -.123E-02 -.232E-02
0.701E+02 0.164E+01 -.741E+02 -.685E+02 -.308E+01 0.761E+02 -.162E+01 0.143E+01 -.200E+01 -.127E-02 0.440E-03 0.871E-03
0.313E+02 0.627E+02 0.116E+03 -.330E+02 -.645E+02 -.120E+03 0.171E+01 0.178E+01 0.346E+01 -.316E-03 -.829E-03 -.356E-03
-.550E+00 0.216E+02 -.135E+03 0.947E+00 -.221E+02 0.141E+03 -.406E+00 0.469E+00 -.539E+01 -.243E-02 -.757E-03 -.236E-03
0.896E+01 0.878E+02 0.823E+02 -.118E+02 -.944E+02 -.845E+02 0.281E+01 0.666E+01 0.225E+01 0.285E-03 -.584E-04 0.104E-02
0.652E+02 -.290E+02 0.681E+02 -.662E+02 0.296E+02 -.699E+02 0.102E+01 -.667E+00 0.179E+01 0.162E-03 0.540E-04 -.939E-03
0.134E+03 0.945E+01 0.198E+02 -.158E+03 -.247E+02 0.104E+02 0.245E+02 0.152E+02 -.301E+02 -.977E-03 0.978E-03 -.226E-02
0.659E+02 0.173E+03 -.168E+03 -.856E+02 -.223E+03 0.181E+03 0.198E+02 0.498E+02 -.124E+02 -.223E-02 -.610E-03 0.549E-03
0.709E+02 -.186E+03 0.238E+03 -.813E+02 0.228E+03 -.273E+03 0.104E+02 -.413E+02 0.350E+02 -.168E-02 -.149E-02 0.768E-05
-.282E+02 0.285E+03 -.141E+03 0.373E+02 -.329E+03 0.176E+03 -.909E+01 0.434E+02 -.344E+02 -.300E-04 -.813E-03 0.161E-02
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.287E+02 -.140E+02 -.534E+02 0.741E+01 0.804E-04 0.534E-03 0.410E-02
-.643E+02 -.234E+02 0.106E+03 0.843E+02 0.356E+02 -.144E+03 -.201E+02 -.121E+02 0.375E+02 -.146E-02 0.485E-03 0.171E-02
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.159E+02 0.160E-03 0.152E-02 0.593E-03
0.160E+03 -.640E+02 0.175E+03 -.198E+03 0.807E+02 -.212E+03 0.382E+02 -.167E+02 0.361E+02 -.102E-02 -.204E-02 -.119E-02
-.117E+03 0.832E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.177E+02 -.324E+02 0.273E-02 0.134E-03 0.182E-02
0.181E+03 -.204E+03 -.985E+02 -.214E+03 0.248E+03 0.894E+02 0.328E+02 -.441E+02 0.915E+01 0.741E-03 -.198E-02 -.237E-03
-.156E+03 -.256E+02 -.143E+03 0.187E+03 0.179E+02 0.171E+03 -.311E+02 0.766E+01 -.279E+02 -.416E-03 -.220E-03 -.190E-02
-.220E+02 0.217E+03 0.109E+02 -.470E+01 -.263E+03 -.210E+02 0.267E+02 0.460E+02 0.101E+02 -.764E-03 0.898E-05 -.238E-02
-.247E+03 -.248E+03 0.179E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.249E-03 -.794E-03 -.104E-02
0.347E+03 0.131E+03 0.856E+01 -.397E+03 -.151E+03 0.119E+01 0.501E+02 0.200E+02 -.974E+01 -.320E-03 0.932E-04 0.120E-02
-.255E+03 -.986E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.315E+02 -.362E+01 -.409E+02 -.260E-03 -.169E-02 -.963E-03
-.212E+03 -.569E+02 -.193E+03 0.233E+03 0.832E+02 0.217E+03 -.209E+02 -.263E+02 -.248E+02 -.173E-02 0.205E-02 -.470E-03
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.336E+02 0.443E+02 0.132E+02 0.639E-03 0.198E-02 0.898E-03
-.112E+03 -.678E+02 0.194E+03 0.156E+03 0.933E+02 -.213E+03 -.441E+02 -.254E+02 0.198E+02 -.103E-02 -.313E-02 -.106E-02
0.219E+03 0.160E+03 0.161E+02 -.269E+03 -.178E+03 -.698E+01 0.506E+02 0.187E+02 -.916E+01 -.297E-02 -.837E-03 0.557E-03
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.157E-02 0.921E-03 -.159E-02
0.113E+03 -.963E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.843E+01 -.275E+02 -.331E+02 0.975E-05 0.776E-03 -.590E-03
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.180E+03 0.257E+02 0.106E+02 -.453E+02 0.169E-02 0.980E-03 -.534E-03
-.227E+03 0.104E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.371E+02 0.145E-02 -.107E-02 -.693E-03
0.892E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.102E-02 0.391E-03 -.272E-02
-.119E+02 0.819E+02 0.273E+03 0.190E+02 -.814E+02 -.329E+03 -.707E+01 -.507E+00 0.559E+02 0.611E-03 -.303E-03 -.288E-03
-.106E+02 -.424E+02 0.236E+01 0.108E+02 0.479E+02 -.464E+01 -.223E+00 -.555E+01 0.228E+01 -.296E-03 -.253E-03 0.386E-03
-.432E+01 0.565E+02 -.477E+02 0.380E+01 -.618E+02 0.501E+02 0.521E+00 0.536E+01 -.244E+01 -.103E-03 0.191E-03 -.147E-03
-.423E+02 -.144E+02 0.543E+02 0.457E+02 0.159E+02 -.588E+02 -.340E+01 -.148E+01 0.454E+01 0.106E-03 0.128E-03 0.203E-03
-.245E+02 -.428E+02 0.189E+02 0.284E+02 0.472E+02 -.184E+02 -.383E+01 -.441E+01 -.457E+00 0.586E-04 0.489E-04 -.304E-03
0.609E+02 0.206E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 -.330E-03 -.245E-03 -.311E-03
0.566E+02 0.470E+02 -.288E+01 -.605E+02 -.512E+02 0.232E+01 0.394E+01 0.426E+01 0.565E+00 0.162E-04 0.468E-05 -.175E-03
-.351E+02 0.261E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.432E+01 0.180E+01 0.339E-03 0.284E-03 -.401E-03
-.641E+02 -.496E+01 -.108E+01 0.699E+02 0.516E+01 0.161E+01 -.585E+01 -.200E+00 -.527E+00 -.355E-05 0.181E-03 -.223E-03
0.292E+02 -.354E+02 -.112E+02 -.326E+02 0.396E+02 0.135E+02 0.335E+01 -.423E+01 -.225E+01 0.159E-04 0.864E-04 -.196E-03
0.444E+02 0.762E+00 0.175E+02 -.502E+02 -.157E+01 -.176E+02 0.579E+01 0.813E+00 0.204E-01 -.758E-04 0.322E-03 -.804E-04
0.401E+02 -.229E+02 0.235E+01 -.443E+02 0.263E+02 -.489E+01 0.416E+01 -.335E+01 0.253E+01 -.119E-04 -.537E-03 0.217E-04
-.240E+02 0.314E+02 -.248E+02 0.283E+02 -.347E+02 0.273E+02 -.428E+01 0.330E+01 -.250E+01 0.164E-03 -.872E-04 0.189E-03
-.265E+01 0.383E+02 -.613E+02 0.278E+01 -.428E+02 0.653E+02 -.136E+00 0.449E+01 -.398E+01 0.104E-03 0.876E-04 -.277E-04
-.433E+02 0.233E+02 -.558E+02 0.474E+02 -.235E+02 0.600E+02 -.409E+01 0.252E+00 -.414E+01 -.113E-03 0.511E-04 0.397E-04
0.326E+02 -.253E+02 0.333E+02 -.328E+02 0.300E+02 -.371E+02 0.272E+00 -.470E+01 0.371E+01 -.571E-04 -.972E-04 0.206E-03
0.408E+02 -.274E+02 0.349E+02 -.452E+02 0.280E+02 -.388E+02 0.439E+01 -.598E+00 0.391E+01 0.693E-03 -.104E-03 0.494E-03
-.563E+02 0.214E+01 0.157E+02 0.606E+02 -.351E+01 -.194E+02 -.433E+01 0.136E+01 0.370E+01 -.258E-03 0.156E-03 0.607E-03
-.713E+02 -.902E+01 -.119E+02 0.769E+02 0.921E+01 0.136E+02 -.561E+01 -.199E+00 -.166E+01 -.265E-03 -.411E-04 0.740E-04
0.456E+02 -.285E+02 -.236E+02 -.499E+02 0.300E+02 0.272E+02 0.431E+01 -.155E+01 -.358E+01 0.120E-03 -.222E-03 -.217E-03
0.753E+02 -.221E+01 0.935E+01 -.808E+02 0.183E+01 -.110E+02 0.559E+01 0.376E+00 0.166E+01 0.147E-03 0.700E-04 0.163E-03
-.523E+02 -.366E+02 0.301E+02 0.570E+02 0.402E+02 -.303E+02 -.469E+01 -.361E+01 0.253E+00 0.149E-04 0.917E-04 0.106E-03
0.486E+02 0.327E+02 -.595E+01 -.533E+02 -.363E+02 0.618E+01 0.469E+01 0.361E+01 -.218E+00 -.791E-04 -.199E-04 0.676E-04
0.659E+02 0.177E+02 0.129E+02 -.700E+02 -.199E+02 -.166E+02 0.417E+01 0.218E+01 0.376E+01 0.206E-03 0.134E-03 0.349E-03
0.657E+02 0.126E+02 -.859E+01 -.713E+02 -.128E+02 0.101E+02 0.557E+01 0.248E+00 -.155E+01 0.278E-03 0.261E-04 -.108E-03
-.623E+02 -.322E+02 -.495E+02 0.663E+02 0.338E+02 0.533E+02 -.403E+01 -.167E+01 -.383E+01 0.771E-04 -.130E-03 -.418E-03
-.711E+02 -.842E+01 -.316E+02 0.769E+02 0.817E+01 0.302E+02 -.576E+01 0.239E+00 0.133E+01 -.367E-03 0.131E-03 0.105E-03
0.116E+02 -.704E+01 0.423E+02 -.108E+02 0.734E+01 -.482E+02 -.756E+00 -.309E+00 0.588E+01 0.685E-04 -.167E-04 0.107E-03
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.332E+01 0.262E-03 -.215E-03 0.255E-03
-.179E+01 0.146E+02 -.596E+02 0.133E+01 -.144E+02 0.652E+02 0.458E+00 -.222E+00 -.569E+01 -.154E-03 -.176E-04 -.294E-03
-.375E+02 0.288E+02 -.385E+02 0.415E+02 -.315E+02 0.417E+02 -.399E+01 0.266E+01 -.320E+01 -.158E-03 -.730E-04 0.195E-04
-.407E+02 -.253E+02 -.974E+01 0.454E+02 0.289E+02 0.985E+01 -.473E+01 -.359E+01 -.105E+00 0.483E-03 -.946E-04 -.464E-03
0.557E+02 0.323E+02 0.183E+02 -.606E+02 -.357E+02 -.184E+02 0.485E+01 0.338E+01 0.110E+00 -.378E-04 -.148E-03 -.104E-03
0.414E+02 0.312E+02 0.386E+02 -.446E+02 -.357E+02 -.410E+02 0.322E+01 0.445E+01 0.242E+01 -.152E-03 -.575E-04 -.149E-03
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.296E+02 -.121E+02 0.588E+01 0.410E-01 0.823E+00 -.270E-03 0.370E-03 0.131E-04
-.455E+02 -.332E+02 -.476E+02 0.483E+02 0.375E+02 0.504E+02 -.281E+01 -.426E+01 -.278E+01 0.355E-03 0.527E-03 0.325E-03
-.680E+02 -.698E+01 -.524E+02 0.737E+02 0.633E+01 0.539E+02 -.576E+01 0.655E+00 -.155E+01 0.195E-03 0.277E-03 0.405E-03
0.636E+01 -.260E+02 -.576E+02 -.805E+01 0.276E+02 0.627E+02 0.170E+01 -.165E+01 -.516E+01 -.308E-03 -.145E-05 0.101E-03
0.734E+02 0.116E+02 -.403E-01 -.791E+02 -.124E+02 0.117E+01 0.572E+01 0.805E+00 -.113E+01 0.269E-03 -.774E-04 0.103E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.153E+01 -.248E+01 0.514E+01 0.123E-03 -.201E-03 0.945E-04
-.419E+02 -.184E+02 0.143E+02 0.477E+02 0.195E+02 -.153E+02 -.577E+01 -.110E+01 0.982E+00 -.926E-04 -.293E-03 0.986E-04
-.409E+02 0.216E+02 0.633E+02 0.432E+02 -.229E+02 -.686E+02 -.234E+01 0.135E+01 0.525E+01 -.363E-04 0.705E-04 -.213E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 0.148E-03 0.565E-04 -.506E-04
0.229E+02 0.498E+02 0.548E+02 -.230E+02 -.548E+02 -.579E+02 0.594E-01 0.503E+01 0.301E+01 0.127E-03 0.799E-04 -.159E-04
0.381E+02 0.216E+02 0.615E+02 -.416E+02 -.222E+02 -.661E+02 0.353E+01 0.636E+00 0.463E+01 0.904E-04 0.134E-03 0.694E-04
-.209E+00 -.461E+02 -.372E+02 0.107E+00 0.512E+02 0.401E+02 0.103E+00 -.506E+01 -.295E+01 -.578E-05 0.264E-04 -.533E-04
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.507E+00 -.476E+01 -.400E-04 -.678E-04 -.291E-03
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.209E+01 -.136E+01 -.533E+01 -.864E-04 0.166E-03 -.253E-03
0.442E+02 -.292E+02 -.179E+02 -.490E+02 0.323E+02 0.183E+02 0.484E+01 -.309E+01 -.434E+00 0.575E-04 -.843E-04 -.109E-03
-.145E+02 0.258E+02 0.249E+02 0.167E+02 -.273E+02 -.300E+02 -.222E+01 0.149E+01 0.507E+01 0.705E-04 0.241E-03 0.291E-03
-.401E+02 0.356E+02 0.209E+02 0.450E+02 -.385E+02 -.214E+02 -.495E+01 0.290E+01 0.476E+00 -.121E-03 0.209E-03 0.121E-03
0.565E+02 0.249E+01 0.317E+02 -.621E+02 -.433E+01 -.361E+02 0.560E+01 0.184E+01 0.431E+01 -.147E-03 -.166E-04 0.198E-03
0.972E+01 -.183E+02 0.179E+02 -.126E+02 0.202E+02 -.228E+02 0.291E+01 -.182E+01 0.484E+01 0.130E-03 0.773E-04 0.450E-04
-----------------------------------------------------------------------------------------------
0.843E+01 0.476E+01 0.607E+02 -.373E-13 -.686E-12 -.144E-11 -.842E+01 -.478E+01 -.606E+02 -.275E-01 -.190E-01 -.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66858 5.99241 11.87265 0.005284 -0.005970 0.010273
0.29893 6.68909 12.46954 -0.001999 -0.004298 0.000030
0.38673 7.96361 11.89119 0.001180 0.004269 -0.002611
12.84375 8.08018 10.86100 0.004587 0.007481 -0.002441
1.31254 8.90567 12.32519 0.003949 -0.010268 0.007812
2.12723 8.48826 13.37168 0.000624 0.002150 0.001067
2.05269 7.20478 0.46089 0.009096 0.000865 0.011290
1.14245 6.25343 0.01562 0.002183 0.009553 0.000078
2.90784 7.17216 1.67594 -0.005549 0.004791 -0.003233
3.02551 9.31679 0.74109 -0.006175 -0.006815 -0.003350
3.67527 9.06704 3.10752 -0.004270 -0.000962 -0.003989
4.61216 10.08900 3.24969 0.000221 -0.001613 -0.005649
4.69841 10.80014 4.44819 0.012300 0.006652 -0.010276
3.84321 10.46885 5.49715 0.008172 0.012592 -0.006019
2.91189 9.43112 5.36313 0.001620 0.013085 0.016647
2.82869 8.73122 4.17330 -0.011781 -0.004208 0.003772
4.49045 12.27124 7.01705 0.005463 -0.009556 -0.018600
5.87898 12.37265 7.04767 0.000268 0.008961 0.009952
6.46104 0.03113 7.62219 0.004240 0.000495 0.002412
5.65198 1.03905 8.14982 0.006605 0.012332 0.008347
4.25896 0.94541 8.07347 0.009289 0.004196 0.002129
3.68443 13.29481 7.50282 -0.016641 -0.006435 0.002502
7.21467 2.06229 9.84185 0.009288 -0.019205 0.011721
7.33477 3.43214 10.41421 -0.011869 0.001932 -0.008680
6.37282 4.24645 9.80792 0.003069 0.004781 0.006437
5.68209 3.45009 8.77052 0.002398 0.002818 0.008009
6.16942 5.57717 10.16241 -0.001360 -0.002264 -0.007041
7.04645 6.06041 11.12579 0.003961 0.002198 0.001134
8.02746 5.25325 11.70797 -0.008210 0.001865 -0.006826
8.19644 3.90876 11.39608 -0.001036 0.001984 0.002873
8.88351 6.10599 12.55972 0.030846 -0.003184 0.015936
7.24206 7.45402 11.61064 -0.001919 0.021350 -0.007659
9.31032 8.56359 12.55320 0.002568 -0.002440 -0.000941
10.31586 8.50254 0.05441 -0.012073 -0.000822 -0.009979
11.30762 9.47384 0.08245 0.010735 -0.001881 0.004664
11.27958 10.52934 12.64572 0.010847 0.016965 0.003748
10.24186 10.63643 11.71976 0.014421 -0.007555 0.002082
9.25954 9.65231 11.66753 0.000975 0.000377 -0.009575
12.64301 11.96957 0.42327 0.007134 -0.010446 -0.001323
0.44528 12.10203 0.79766 0.001885 0.003594 0.006856
0.76437 12.50136 2.10208 0.001750 -0.008526 -0.018339
13.27268 12.80079 2.99525 0.014490 -0.001997 0.012545
11.93861 12.77600 2.56637 -0.003201 0.001770 0.008120
11.61967 12.34702 1.29461 -0.026105 0.004296 -0.007505
12.61896 12.31928 5.28930 -0.011048 -0.014203 -0.002415
12.67477 13.03300 6.57046 0.019191 0.004907 -0.011146
0.19333 0.47998 6.50588 -0.005100 -0.009983 0.005471
0.67517 0.53199 5.08106 0.019821 0.018694 -0.000248
0.61476 1.16858 7.64076 0.002494 -0.003456 0.005476
13.38407 0.96340 8.79063 0.006956 0.001604 -0.000509
12.21888 0.20181 8.76549 0.003800 0.001977 0.001976
11.85123 12.89281 7.67538 -0.000740 -0.003864 -0.001306
11.52238 0.30979 10.05914 0.015898 0.006964 0.003339
0.04672 1.49041 10.20501 0.019172 0.022925 0.001338
11.98332 1.47506 12.21824 0.022205 -0.003013 -0.019075
10.63296 1.48753 12.61424 0.006335 0.008703 0.016060
10.26729 1.93268 0.41306 -0.016931 -0.005402 -0.009514
11.23663 2.39857 1.30257 -0.005472 0.007601 -0.000249
12.58280 2.36446 0.92982 0.002413 0.003487 0.010838
12.95646 1.89437 13.14433 0.009722 0.007968 0.014696
9.83378 3.38883 3.06237 0.001831 -0.005370 -0.020007
8.88292 4.03076 2.26106 0.004267 -0.000710 0.012712
7.81417 4.70921 2.85390 -0.015834 0.010534 0.005846
7.68309 4.75169 4.24096 -0.007380 0.004924 0.003032
8.62970 4.09269 5.03883 -0.000546 0.002381 -0.007218
9.69233 3.41086 4.45848 0.005631 0.001255 -0.020024
5.44090 5.37524 5.40469 0.035579 0.033571 0.007613
5.16328 6.51749 6.35231 0.006544 -0.001664 -0.002198
6.27301 7.37145 6.34559 -0.013410 0.000015 0.007803
7.21997 6.88219 5.31971 -0.017345 -0.007218 0.020443
6.41702 8.45199 7.21399 0.002630 -0.010124 -0.007357
5.34598 8.66045 8.07173 -0.016121 0.002171 0.002640
4.19147 7.87551 8.02863 0.007243 -0.003512 -0.003841
4.06866 6.77134 7.18043 -0.003060 0.009103 0.007963
3.18699 8.49955 8.93804 0.007718 -0.000840 -0.011835
5.14503 9.76038 9.04738 0.010447 0.016930 0.003112
3.07636 10.79021 10.01240 0.003060 -0.001064 -0.000223
1.71150 10.94178 9.74263 0.002995 0.008388 -0.000860
1.04086 12.11056 10.09483 -0.025151 -0.003341 -0.004063
1.74064 13.19276 10.63619 0.001848 -0.009280 -0.002868
3.07182 12.99836 11.02215 -0.012312 0.006234 -0.000911
3.73111 11.80196 10.73675 0.007385 0.007558 0.004800
1.49536 3.64332 10.05432 -0.019903 -0.009039 -0.017631
0.09438 3.06708 10.20655 0.001689 -0.020081 0.024452
12.63699 3.59461 9.21897 -0.025380 -0.002867 0.007225
13.03370 4.31103 8.14120 -0.020772 -0.007245 0.001835
0.90438 4.53356 7.86250 0.028410 -0.004321 0.001435
1.86067 4.18630 8.75443 0.001179 0.003383 -0.000529
11.13913 5.87188 7.93145 0.000550 0.013403 0.000060
10.92710 6.99738 7.01463 -0.000047 0.001191 -0.000570
11.57365 6.71418 5.80232 -0.004913 -0.001249 0.004829
12.36571 5.47220 5.99083 0.010572 -0.006208 -0.008708
11.44591 7.53951 4.68719 -0.004355 -0.002374 0.008365
10.68326 8.68363 4.90113 -0.005189 0.011788 0.001178
10.15900 9.01446 6.15271 -0.005103 -0.002653 0.001135
10.23893 8.17785 7.25418 0.002884 -0.003560 -0.001794
9.38024 10.26233 6.02831 0.005380 -0.016073 0.005599
10.15047 9.66876 3.92245 -0.009967 0.001748 0.019000
8.65866 11.69549 4.14595 0.004304 -0.005128 0.003332
7.86091 11.58218 3.00271 0.002543 -0.001012 0.003784
7.06421 12.65227 2.59326 -0.005479 0.003254 -0.003042
7.06554 0.36939 3.33923 0.005378 0.001247 0.004491
7.90765 0.49623 4.44987 -0.001378 -0.006429 -0.003811
8.70381 12.90721 4.84800 0.002169 0.007413 0.007697
5.61118 1.72734 1.94546 -0.005707 0.003266 0.007072
4.42104 2.45375 2.05159 0.002433 0.001505 0.004442
3.77798 2.86476 0.88620 -0.000389 0.001316 0.017268
4.30217 2.54728 13.10007 -0.007354 0.000578 0.008236
5.48799 1.81786 13.01842 0.003328 -0.005892 0.000657
6.16141 1.41497 0.70040 0.021267 -0.012716 -0.004811
12.12930 6.88564 10.95668 -0.002543 -0.007409 0.004892
3.40933 8.49055 1.83369 0.000597 0.002095 -0.001863
6.21499 2.14911 8.83714 -0.012853 0.009919 -0.009953
8.44766 7.44430 12.35923 0.004021 -0.002053 0.001022
13.45343 13.01459 4.39437 -0.002097 -0.003268 -0.014082
12.34695 1.05383 10.90408 -0.011256 -0.006412 -0.004141
6.75560 5.62790 4.90006 -0.003957 0.009474 -0.008879
3.78540 9.66828 9.47717 -0.011659 -0.012636 -0.001324
12.11332 5.04238 7.33865 -0.002994 -0.004755 -0.011297
9.35831 10.57883 4.66598 -0.007151 0.001378 -0.004519
3.80807 11.09694 6.71769 -0.005632 0.009032 0.005060
12.24222 4.87122 12.11855 -0.000554 -0.000727 0.001873
12.60114 8.98593 10.07560 0.005883 -0.007910 0.003827
3.11010 6.24045 2.43941 -0.001244 0.005712 0.008079
3.33348 10.48961 0.59993 0.002471 0.003719 0.006543
12.31357 11.47090 12.63974 -0.006806 -0.007820 -0.002307
7.79969 1.04715 10.17926 -0.012200 0.029998 -0.001597
4.82280 3.82759 7.98535 0.003152 -0.007781 0.006012
9.80420 5.74269 13.27472 -0.018749 0.013497 -0.015563
6.52937 8.42502 11.40274 0.025651 -0.029671 -0.001844
10.98442 2.77705 2.61422 -0.008782 0.004746 0.006382
12.00586 11.28783 5.04697 0.009133 0.023511 0.006117
1.50656 1.26717 4.57995 -0.014642 -0.019731 0.002174
10.41138 13.32068 10.30757 -0.021972 -0.007690 0.002627
2.25846 3.71291 11.02407 0.021909 0.000341 -0.006787
1.23381 1.00883 10.84391 -0.017417 -0.007215 -0.009263
4.74152 4.42803 5.11344 -0.011677 -0.017962 -0.004419
8.21597 7.44268 4.88391 0.018678 0.000650 -0.010028
2.04863 8.09734 9.14874 -0.007062 0.002701 0.006141
5.95639 10.60021 9.39208 -0.027444 -0.033383 -0.021465
6.23381 1.43942 3.14802 0.002572 -0.004064 -0.011050
10.58544 5.66211 9.00957 0.008994 0.010512 -0.003490
13.11633 4.90935 5.21305 -0.012736 0.009353 0.011182
8.82240 10.87767 6.93344 -0.012475 0.007665 0.004040
10.29334 9.68897 2.71502 0.003135 0.001892 -0.009311
1.35523 9.91298 11.91683 0.000995 -0.001756 0.000719
1.04768 5.26655 0.46885 0.000224 -0.005055 0.007918
5.25064 10.35801 2.41049 -0.010022 -0.002126 0.005610
5.40955 11.61870 4.54417 0.002231 -0.003853 -0.002639
2.23316 9.21508 6.18879 -0.000203 -0.000278 -0.001216
2.08605 7.94178 4.05812 -0.000297 0.007543 -0.000813
6.52230 11.56675 6.70087 -0.002001 0.006115 0.001406
7.54487 0.08755 7.70877 -0.000972 -0.000687 0.005740
3.63462 1.72786 8.49880 0.004643 -0.003762 0.000776
2.60666 13.15295 7.49532 -0.003611 0.004870 -0.000524
5.40518 6.19530 9.69362 0.008295 0.003162 -0.002049
8.97552 3.29974 11.85432 0.004636 -0.000919 0.009258
10.33874 7.69327 0.77637 -0.004876 0.003495 -0.007877
12.08393 9.42678 0.84445 0.003685 0.002067 0.004739
10.19859 11.48546 11.04036 0.004676 0.000825 -0.003032
8.45594 9.74370 10.93768 0.003193 -0.004029 -0.007323
1.24359 11.84475 0.10120 -0.007400 -0.003648 0.004719
1.80693 12.53609 2.41979 0.001834 -0.002411 -0.000903
11.14165 13.06809 3.25002 0.002167 -0.000275 -0.011076
10.57984 12.27825 0.97815 0.002304 -0.000663 -0.000244
1.47939 1.83041 7.61070 -0.000512 -0.009291 -0.002559
10.98650 12.22783 7.70510 -0.007575 -0.004283 0.003804
9.86712 1.11423 11.93727 -0.006285 -0.003464 -0.004550
9.21924 1.89157 0.70788 -0.007612 0.002071 -0.002114
13.34199 2.68212 1.64699 -0.012859 -0.002549 -0.006625
0.47675 1.85574 12.89007 -0.001733 -0.001591 0.005212
9.01280 4.06949 1.18291 -0.002085 -0.000507 -0.003734
7.09669 5.24166 2.22761 -0.004444 0.001249 0.006493
8.54151 4.13866 6.12672 -0.006669 0.003166 -0.000421
10.44209 2.90854 5.07088 0.011913 -0.005880 0.008871
7.29170 9.10213 7.22473 0.001420 0.002313 -0.003239
3.17341 6.15358 7.16136 -0.002819 -0.002143 -0.002202
1.13694 10.13919 9.28736 -0.000790 0.002145 -0.004751
13.50886 12.13234 9.93578 0.005310 -0.003932 -0.005150
3.60076 0.33021 11.53813 -0.010515 -0.013507 -0.007376
4.77094 11.68537 11.02979 0.000656 -0.001858 -0.004582
13.30080 3.36696 11.21698 0.005224 -0.003319 -0.019430
11.58000 3.42720 9.42393 0.012971 0.004284 -0.004533
1.17814 5.01137 6.92115 -0.004618 -0.002912 0.006322
2.91306 4.40035 8.57543 0.023534 -0.000093 -0.013535
11.88206 7.29172 3.71913 -0.001158 -0.002871 -0.007013
9.78743 8.42136 8.21611 -0.005963 0.003101 0.003907
7.83853 10.64437 2.44788 0.001356 0.000043 0.006988
6.40856 12.53577 1.73156 0.000149 0.000142 -0.000426
7.89449 1.43286 5.00370 0.000403 -0.001521 -0.002425
9.33643 13.00399 5.72819 -0.000033 -0.003377 0.002240
4.03165 2.70176 3.04074 0.015607 -0.005734 -0.015169
2.85755 3.44573 0.96437 0.004637 0.001949 0.005486
5.90704 1.54331 12.04996 -0.002705 -0.002840 0.004519
7.10033 0.86774 0.62175 -0.009914 0.002772 -0.000577
11.34359 6.63415 10.34869 -0.002584 -0.004713 -0.004591
3.78159 2.87218 12.20077 -0.002241 -0.002172 0.008282
-----------------------------------------------------------------------------------
total drift: -0.021822 -0.038497 0.056096
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6104324628 eV
energy without entropy= -1428.6593076602 energy(sigma->0) = -1428.62672420
d Force = 0.2267950E-03[-0.416E-04, 0.495E-03] d Energy = 0.2540148E-03-0.272E-04
d Force =-0.1244901E+01[-0.124E+01,-0.124E+01] d Ewald =-0.1244901E+01-0.333E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2254709E-03 (-0.1024638E-01)
number of electron 691.9999995 magnetization
augmentation part 29.5027625 magnetization
free energy = -0.142861065907E+04 energy without entropy= -0.142865953070E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1986696E-03 (-0.2428073E-03)
number of electron 691.9999995 magnetization
augmentation part 29.5022695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
0.9438
free energy = -0.142861085774E+04 energy without entropy= -0.142865972329E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.9745214E-05 (-0.6581432E-05)
number of electron 691.9999995 magnetization
augmentation part 29.5022695 magnetization
free energy = -0.142861084800E+04 energy without entropy= -0.142865973490E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1560 2 -55.2428 3 -55.2607 4 -57.1777 5 -55.1040
6 -55.3076 7 -55.3244 8 -55.2091 9 -57.2461 10 -57.2647
11 -55.3606 12 -54.4443 13 -54.3236 14 -55.8739 15 -54.3783
16 -54.4936 17 -55.6906 18 -54.2718 19 -54.3679 20 -55.4151
21 -54.4214 22 -54.2605 23 -57.4342 24 -55.5442 25 -55.5401
26 -57.4769 27 -55.4443 28 -55.5514 29 -55.5148 30 -55.3646
31 -57.4092 32 -57.4607 33 -55.3348 34 -54.1364 35 -54.0857
36 -55.4466 37 -53.8993 38 -54.1594 39 -55.5912 40 -54.1600
41 -54.3240 42 -55.2707 43 -54.2834 44 -54.1397 45 -57.3194
46 -55.3447 47 -55.4264 48 -57.3122 49 -55.2964 50 -55.4997
51 -55.2664 52 -55.2133 53 -56.9561 54 -57.5130 55 -55.3891
56 -54.2211 57 -54.3080 58 -55.7190 59 -54.1963 60 -54.2890
61 -55.9999 62 -54.4032 63 -54.5804 64 -55.4270 65 -54.6844
66 -54.5273 67 -57.2376 68 -55.4064 69 -55.4051 70 -57.2941
71 -55.2464 72 -55.3519 73 -55.3963 74 -55.3278 75 -57.3373
76 -57.1890 77 -55.3276 78 -54.1883 79 -54.2391 80 -55.7656
81 -54.1528 82 -54.2030 83 -56.4599 84 -55.0420 85 -55.0378
86 -56.0541 87 -55.1948 88 -54.6359 89 -57.8781 90 -55.6100
91 -55.6160 92 -57.7281 93 -55.4245 94 -55.4510 95 -55.4327
96 -55.4109 97 -57.3560 98 -57.3042 99 -55.4622 100 -54.5573
101 -54.4434 102 -55.8753 103 -54.3269 104 -54.5338 105 -55.4768
106 -53.8054 107 -53.8643 108 -53.6710 109 -53.9959 110 -54.0605
111 -70.2823 112 -70.6200 113 -70.9167 114 -70.8778 115 -70.7004
116 -70.5794 117 -70.6083 118 -70.7064 119 -71.1977 120 -70.8053
121 -77.2633 122 -75.8481 123 -75.8205 124 -75.9475 125 -76.0014
126 -76.8699 127 -76.1045 128 -76.1961 129 -76.1492 130 -76.1621
131 -77.3126 132 -76.0971 133 -75.9466 134 -75.5391 135 -75.7635
136 -77.1960 137 -75.8681 138 -76.0277 139 -76.0226 140 -75.8934
141 -77.1380 142 -76.6953 143 -76.4500 144 -76.0694 145 -75.9934
146 -37.9629 147 -38.1145 148 -37.6254 149 -37.6367 150 -37.7585
151 -37.7693 152 -37.4921 153 -37.5121 154 -37.7529 155 -37.6566
156 -38.4138 157 -38.2256 158 -37.2925 159 -37.4233 160 -36.9695
161 -37.2929 162 -37.3460 163 -37.4303 164 -37.5875 165 -37.4496
166 -38.2949 167 -38.1293 168 -37.2582 169 -37.7300 170 -37.4200
171 -37.4449 172 -37.6345 173 -37.7372 174 -38.0437 175 -37.8804
176 -38.1775 177 -38.2684 178 -37.2805 179 -37.6836 180 -37.3790
181 -37.2109 182 -37.8795 183 -38.1162 184 -38.1913 185 -37.7576
186 -38.3385 187 -38.3719 188 -37.7120 189 -37.7533 190 -37.6077
191 -37.8223 192 -36.8940 193 -37.0492 194 -37.3494 195 -37.5838
196 -39.8655 197 -36.8327
E-fermi : -0.4038 XC(G=0): -7.3480 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9881 2.00000
2 -22.6619 2.00000
3 -22.6553 2.00000
4 -22.6258 2.00000
5 -22.6176 2.00000
6 -22.5766 2.00000
7 -22.5545 2.00000
8 -22.5349 2.00000
9 -22.4655 2.00000
10 -22.4453 2.00000
11 -22.4010 2.00000
12 -22.3946 2.00000
13 -22.3545 2.00000
14 -22.2824 2.00000
15 -22.2291 2.00000
16 -22.1050 2.00000
17 -22.0898 2.00000
18 -21.9813 2.00000
19 -21.9337 2.00000
20 -21.8938 2.00000
21 -21.8873 2.00000
22 -21.8704 2.00000
23 -21.8017 2.00000
24 -21.7449 2.00000
25 -21.4988 2.00000
26 -20.2771 2.00000
27 -19.9502 2.00000
28 -19.8858 2.00000
29 -19.8718 2.00000
30 -19.7755 2.00000
31 -19.7374 2.00000
32 -19.7275 2.00000
33 -19.6939 2.00000
34 -19.6510 2.00000
35 -19.3885 2.00000
36 -18.1636 2.00000
37 -18.1023 2.00000
38 -17.9754 2.00000
39 -17.9307 2.00000
40 -17.7517 2.00000
41 -17.2832 2.00000
42 -17.1346 2.00000
43 -17.1169 2.00000
44 -16.9767 2.00000
45 -16.9053 2.00000
46 -16.8474 2.00000
47 -16.7677 2.00000
48 -16.6926 2.00000
49 -16.5942 2.00000
50 -16.4058 2.00000
51 -16.0219 2.00000
52 -15.9558 2.00000
53 -15.8617 2.00000
54 -15.7556 2.00000
55 -15.6227 2.00000
56 -15.3631 2.00000
57 -15.2732 2.00000
58 -15.2521 2.00000
59 -15.0666 2.00000
60 -15.0081 2.00000
61 -14.9899 2.00000
62 -14.7831 2.00000
63 -14.7529 2.00000
64 -14.7234 2.00000
65 -14.4248 2.00000
66 -14.3354 2.00000
67 -14.2955 2.00000
68 -14.2214 2.00000
69 -14.1985 2.00000
70 -14.1768 2.00000
71 -14.0879 2.00000
72 -14.0337 2.00000
73 -13.9912 2.00000
74 -13.9724 2.00000
75 -13.9286 2.00000
76 -13.8710 2.00000
77 -13.7161 2.00000
78 -13.6468 2.00000
79 -13.4949 2.00000
80 -13.3890 2.00000
81 -13.0452 2.00000
82 -12.9227 2.00000
83 -12.8833 2.00000
84 -12.7850 2.00000
85 -12.6644 2.00000
86 -12.5638 2.00000
87 -12.5482 2.00000
88 -12.5079 2.00000
89 -12.4506 2.00000
90 -12.2904 2.00000
91 -12.1732 2.00000
92 -12.0016 2.00000
93 -11.9663 2.00000
94 -11.7417 2.00000
95 -11.7010 2.00000
96 -11.6217 2.00000
97 -11.4618 2.00000
98 -11.4506 2.00000
99 -11.3254 2.00000
100 -11.2090 2.00000
101 -11.1707 2.00000
102 -11.0735 2.00000
103 -11.0420 2.00000
104 -10.9932 2.00000
105 -10.9754 2.00000
106 -10.8999 2.00000
107 -10.8355 2.00000
108 -10.6911 2.00000
109 -10.6515 2.00000
110 -10.5732 2.00000
111 -10.5470 2.00000
112 -10.5316 2.00000
113 -10.4241 2.00000
114 -10.3789 2.00000
115 -10.3369 2.00000
116 -10.2696 2.00000
117 -10.2666 2.00000
118 -10.2029 2.00000
119 -10.1861 2.00000
120 -10.1049 2.00000
121 -10.0564 2.00000
122 -10.0057 2.00000
123 -9.9213 2.00000
124 -9.8025 2.00000
125 -9.7147 2.00000
126 -9.5732 2.00000
127 -9.4748 2.00000
128 -9.4221 2.00000
129 -9.3316 2.00000
130 -9.2213 2.00000
131 -9.1759 2.00000
132 -9.1182 2.00000
133 -9.0974 2.00000
134 -9.0432 2.00000
135 -8.9500 2.00000
136 -8.8611 2.00000
137 -8.8175 2.00000
138 -8.8009 2.00000
139 -8.7897 2.00000
140 -8.7080 2.00000
141 -8.6972 2.00000
142 -8.4674 2.00000
143 -8.4034 2.00000
144 -8.3471 2.00000
145 -8.2841 2.00000
146 -8.1402 2.00000
147 -8.1051 2.00000
148 -8.0798 2.00000
149 -8.0098 2.00000
150 -7.9029 2.00000
151 -7.8606 2.00000
152 -7.8416 2.00000
153 -7.7967 2.00000
154 -7.7841 2.00000
155 -7.7100 2.00000
156 -7.6681 2.00000
157 -7.6239 2.00000
158 -7.5718 2.00000
159 -7.5257 2.00000
160 -7.4218 2.00000
161 -7.3889 2.00000
162 -7.3434 2.00000
163 -7.2952 2.00000
164 -7.2148 2.00000
165 -7.1946 2.00000
166 -7.1585 2.00000
167 -7.1388 2.00000
168 -7.1233 2.00000
169 -7.1150 2.00000
170 -7.0996 2.00000
171 -7.0556 2.00000
172 -7.0326 2.00000
173 -7.0230 2.00000
174 -7.0030 2.00000
175 -6.9620 2.00000
176 -6.9354 2.00000
177 -6.9130 2.00000
178 -6.8893 2.00000
179 -6.8549 2.00000
180 -6.8228 2.00000
181 -6.8127 2.00000
182 -6.7958 2.00000
183 -6.7485 2.00000
184 -6.7408 2.00000
185 -6.6903 2.00000
186 -6.6850 2.00000
187 -6.6613 2.00000
188 -6.6368 2.00000
189 -6.5889 2.00000
190 -6.5726 2.00000
191 -6.5247 2.00000
192 -6.4783 2.00000
193 -6.4595 2.00000
194 -6.4396 2.00000
195 -6.3982 2.00000
196 -6.3810 2.00000
197 -6.3772 2.00000
198 -6.3547 2.00000
199 -6.3350 2.00000
200 -6.2934 2.00000
201 -6.2698 2.00000
202 -6.2280 2.00000
203 -6.1967 2.00000
204 -6.1826 2.00000
205 -6.1456 2.00000
206 -6.1265 2.00000
207 -6.1045 2.00000
208 -6.0983 2.00000
209 -6.0508 2.00000
210 -6.0271 2.00000
211 -6.0057 2.00000
212 -5.9933 2.00000
213 -5.9511 2.00000
214 -5.9442 2.00000
215 -5.9203 2.00000
216 -5.9051 2.00000
217 -5.8912 2.00000
218 -5.8691 2.00000
219 -5.8520 2.00000
220 -5.8261 2.00000
221 -5.7997 2.00000
222 -5.7687 2.00000
223 -5.7571 2.00000
224 -5.7120 2.00000
225 -5.6930 2.00000
226 -5.6823 2.00000
227 -5.6394 2.00000
228 -5.6181 2.00000
229 -5.5759 2.00000
230 -5.5514 2.00000
231 -5.5327 2.00000
232 -5.5202 2.00000
233 -5.5170 2.00000
234 -5.4619 2.00000
235 -5.4499 2.00000
236 -5.3991 2.00000
237 -5.3789 2.00000
238 -5.3577 2.00000
239 -5.3289 2.00000
240 -5.3096 2.00000
241 -5.2846 2.00000
242 -5.2566 2.00000
243 -5.2405 2.00000
244 -5.2113 2.00000
245 -5.1892 2.00000
246 -5.1791 2.00000
247 -5.1181 2.00000
248 -5.1034 2.00000
249 -5.0951 2.00000
250 -5.0783 2.00000
251 -5.0570 2.00000
252 -5.0134 2.00000
253 -4.9802 2.00000
254 -4.9664 2.00000
255 -4.9389 2.00000
256 -4.9192 2.00000
257 -4.8532 2.00000
258 -4.8419 2.00000
259 -4.8180 2.00000
260 -4.7843 2.00000
261 -4.7712 2.00000
262 -4.7384 2.00000
263 -4.6951 2.00000
264 -4.6438 2.00000
265 -4.6294 2.00000
266 -4.5625 2.00000
267 -4.4922 2.00000
268 -4.4008 2.00000
269 -4.3431 2.00000
270 -4.3180 2.00000
271 -4.2938 2.00000
272 -4.1490 2.00000
273 -4.1450 2.00000
274 -4.1121 2.00000
275 -4.0813 2.00000
276 -3.9938 2.00000
277 -3.9925 2.00000
278 -3.8709 2.00000
279 -3.8159 2.00000
280 -3.7147 2.00000
281 -3.6082 2.00000
282 -3.5657 2.00000
283 -3.4516 2.00000
284 -3.4446 2.00000
285 -3.4264 2.00000
286 -3.4071 2.00000
287 -3.2719 2.00000
288 -3.1354 2.00000
289 -3.0657 2.00000
290 -2.9887 2.00000
291 -2.9315 2.00000
292 -2.9046 2.00000
293 -2.8730 2.00000
294 -2.8687 2.00000
295 -2.8497 2.00000
296 -2.8132 2.00000
297 -2.7846 2.00000
298 -2.7564 2.00000
299 -2.7439 2.00000
300 -2.6826 2.00000
301 -2.6372 2.00000
302 -2.6295 2.00000
303 -2.6016 2.00000
304 -2.5634 2.00000
305 -2.5173 2.00000
306 -2.4942 2.00000
307 -2.4754 2.00000
308 -2.3928 2.00000
309 -2.3800 2.00000
310 -2.3734 2.00000
311 -2.3575 2.00000
312 -2.3238 2.00000
313 -2.3007 2.00000
314 -2.2943 2.00000
315 -2.2376 2.00000
316 -2.2234 2.00000
317 -2.1912 2.00000
318 -2.0780 2.00000
319 -1.9921 2.00000
320 -1.9405 2.00000
321 -1.8999 2.00000
322 -1.8636 2.00000
323 -1.8511 2.00000
324 -1.8184 2.00000
325 -1.8080 2.00000
326 -1.7959 2.00000
327 -1.7782 2.00000
328 -1.7476 2.00000
329 -1.6906 2.00000
330 -1.6489 2.00000
331 -1.6436 2.00000
332 -1.5664 2.00000
333 -1.5542 2.00000
334 -1.5085 2.00000
335 -1.4993 2.00000
336 -1.4738 2.00000
337 -1.4575 2.00000
338 -1.4144 2.00000
339 -1.3940 2.00000
340 -1.3194 2.00000
341 -1.2119 2.00000
342 -0.9015 2.00244
343 -0.7288 2.04384
344 -0.6554 2.07059
345 -0.5623 1.97615
346 -0.5403 1.90698
347 0.4903 -0.00000
348 0.5880 -0.00000
349 0.7873 -0.00000
350 0.8439 -0.00000
351 1.0219 -0.00000
352 1.1494 -0.00000
353 1.6042 -0.00000
354 1.6191 -0.00000
355 1.7693 -0.00000
356 1.7935 -0.00000
357 1.8463 -0.00000
358 1.9097 -0.00000
359 1.9257 -0.00000
360 2.1138 -0.00000
361 2.1738 -0.00000
362 2.6800 -0.00000
363 2.9161 -0.00000
364 3.0128 -0.00000
365 3.0243 -0.00000
366 3.0768 -0.00000
367 3.1647 -0.00000
368 3.1907 -0.00000
369 3.2228 -0.00000
370 3.3024 -0.00000
371 3.3153 -0.00000
372 3.3550 -0.00000
373 3.3802 -0.00000
374 3.4749 -0.00000
375 3.5441 -0.00000
376 3.5482 -0.00000
377 3.5858 -0.00000
378 3.6104 -0.00000
379 3.6859 -0.00000
380 3.7736 -0.00000
381 3.8127 -0.00000
382 3.9880 -0.00000
383 4.0710 -0.00000
384 4.1681 -0.00000
385 4.3960 -0.00000
386 4.5606 -0.00000
387 4.5957 -0.00000
388 4.6264 -0.00000
389 4.6492 -0.00000
390 4.6650 -0.00000
391 4.7210 -0.00000
392 4.7560 -0.00000
393 4.7959 -0.00000
394 4.8187 -0.00000
395 4.8667 -0.00000
396 4.9351 0.00000
397 4.9532 0.00000
398 4.9805 0.00000
399 5.0026 0.00000
400 5.0259 0.00000
401 5.0394 0.00000
402 5.0869 0.00000
403 5.1013 0.00000
404 5.1327 0.00000
405 5.2169 0.00000
406 5.2392 0.00000
407 5.3640 0.00000
408 5.4131 0.00000
409 5.4599 0.00000
410 5.5267 0.00000
411 5.6005 0.00000
412 5.6608 0.00000
413 5.7004 0.00000
414 5.7944 0.00000
415 5.8723 0.00000
416 5.9381 0.00000
417 5.9809 0.00000
418 6.0782 0.00000
419 6.1450 0.00000
420 6.1660 0.00000
421 6.2096 0.00000
422 6.2709 0.00000
423 6.3199 0.00000
424 6.3555 0.00000
425 6.3615 0.00000
426 6.4266 0.00000
427 6.5077 0.00000
428 6.5564 0.00000
429 6.5901 0.00000
430 6.6661 0.00000
431 6.6966 0.00000
432 6.7127 0.00000
433 6.7271 0.00000
434 6.7731 0.00000
435 6.7872 0.00000
436 6.8475 0.00000
437 6.8785 0.00000
438 6.9098 0.00000
439 6.9305 0.00000
440 6.9907 0.00000
441 6.9992 0.00000
442 7.0302 0.00000
443 7.0729 0.00000
444 7.1267 0.00000
445 7.1378 0.00000
446 7.1712 0.00000
447 7.1902 0.00000
448 7.2217 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.452 -0.030 -0.315 -0.105 -0.003 -0.070
-4.356 2.232 0.286 0.052 0.241 0.067 0.003 0.046
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.030 0.052 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.315 0.241 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3748.33531 106.25788 -2965.60614 -201.35713 2267.30116 1116.02949
Hartree 6030.89496 9683.35868 6537.68555 -322.08203 1159.68733 205.22774
E(xc) -2772.15617 -2774.23535 -2771.99474 0.98055 5.80261 4.88184
Local -10910.59957-18513.37777-12261.70969 550.16843 -3355.63426 -1242.02211
n-local -1259.84999 -1258.36419 -1257.49543 -8.13910 0.02404 -5.17597
augment 137.08336 139.37274 140.84543 -0.37166 2.27129 0.25968
Kinetic 11606.37569 11703.49632 11662.48338 -16.97756 -81.26654 -75.05730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7726430 -17.6773118 -19.9772576 2.2214955 -1.8143742 4.1433507
in kB -13.5475884 -11.5288625 -13.0288506 1.4488241 -1.1833061 2.7022276
external PRESSURE = -12.7017671 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+02 -.133E+02 -.766E+02 0.517E+02 0.144E+02 0.789E+02 -.355E+01 -.113E+01 -.226E+01 -.279E-02 0.692E-03 -.355E-02
-.554E+02 0.702E+02 -.959E+02 0.559E+02 -.709E+02 0.965E+02 -.522E+00 0.655E+00 -.588E+00 -.178E-04 0.917E-03 -.269E-02
-.518E+02 -.255E+02 -.186E+02 0.524E+02 0.266E+02 0.184E+02 -.611E+00 -.105E+01 0.204E+00 -.173E-02 0.564E-04 -.131E-02
-.294E+02 -.340E+01 -.325E+01 0.330E+02 0.425E+01 0.589E+01 -.356E+01 -.848E+00 -.264E+01 -.471E-02 -.550E-03 -.603E-03
-.545E+02 -.763E+02 -.444E+01 0.547E+02 0.796E+02 0.278E+01 -.170E+00 -.339E+01 0.167E+01 -.256E-03 0.351E-02 -.398E-03
-.595E+02 -.815E+01 0.226E+01 0.589E+02 0.864E+01 -.339E+01 0.532E+00 -.489E+00 0.114E+01 0.148E-02 0.273E-03 0.120E-02
-.398E+02 0.109E+03 -.435E+02 0.393E+02 -.110E+03 0.432E+02 0.456E+00 0.108E+01 0.274E+00 0.204E-02 0.124E-02 -.498E-03
-.357E+02 0.149E+03 -.125E+03 0.354E+02 -.152E+03 0.126E+03 0.254E+00 0.294E+01 -.118E+01 0.177E-02 -.120E-02 -.608E-03
-.974E+01 0.694E+02 0.264E+02 0.721E+01 -.702E+02 -.299E+02 0.253E+01 0.784E+00 0.346E+01 0.454E-02 0.964E-03 0.617E-03
-.445E+02 0.226E+02 0.219E+02 0.416E+02 -.246E+02 -.248E+02 0.289E+01 0.194E+01 0.285E+01 0.337E-02 0.204E-03 0.200E-02
-.337E+02 0.229E+02 0.835E+01 0.351E+02 -.204E+02 -.281E+01 -.134E+01 -.252E+01 -.554E+01 0.197E-02 -.180E-02 0.152E-02
-.978E+02 -.438E+02 0.117E+03 0.993E+02 0.445E+02 -.118E+03 -.153E+01 -.696E+00 0.128E+01 0.759E-03 -.182E-02 0.133E-02
-.617E+02 -.902E+02 0.925E+02 0.636E+02 0.917E+02 -.931E+02 -.194E+01 -.145E+01 0.593E+00 -.169E-02 -.128E-02 0.109E-02
0.362E+02 -.345E+01 0.101E+03 -.363E+02 0.223E+00 -.108E+03 0.129E+00 0.324E+01 0.673E+01 0.436E-03 0.399E-03 0.134E-02
0.147E+03 0.609E+02 -.539E+01 -.149E+03 -.615E+02 0.644E+01 0.135E+01 0.625E+00 -.104E+01 0.150E-02 -.127E-03 -.151E-02
0.129E+03 0.997E+02 0.409E+01 -.130E+03 -.101E+03 -.407E+01 0.146E+01 0.903E+00 -.143E-03 0.327E-02 -.200E-03 0.611E-03
-.131E+02 -.722E+02 0.708E+02 0.168E+02 0.787E+02 -.691E+02 -.362E+01 -.654E+01 -.172E+01 -.104E-02 -.273E-02 -.534E-03
-.104E+03 0.103E+02 0.631E+02 0.106E+03 -.119E+02 -.633E+02 -.194E+01 0.161E+01 0.285E+00 0.222E-03 -.273E-02 -.122E-02
-.140E+03 -.166E+02 0.237E+02 0.142E+03 0.162E+02 -.240E+02 -.225E+01 0.417E+00 0.337E+00 -.222E-04 0.597E-03 -.923E-03
-.257E+02 -.258E+01 0.363E+02 0.231E+02 -.277E+01 -.395E+02 0.254E+01 0.536E+01 0.315E+01 0.573E-03 -.147E-02 -.179E-02
0.633E+02 -.844E+02 0.126E+02 -.647E+02 0.853E+02 -.119E+02 0.145E+01 -.842E+00 -.731E+00 0.729E-03 -.107E-02 -.163E-02
0.925E+02 -.605E+02 0.644E+02 -.945E+02 0.606E+02 -.644E+02 0.199E+01 -.680E-01 0.644E-01 0.177E-02 -.237E-02 -.121E-02
-.346E+02 -.165E+02 -.262E+02 0.356E+02 0.200E+02 0.286E+02 -.933E+00 -.353E+01 -.233E+01 0.166E-02 0.215E-03 -.484E-03
-.432E+02 0.293E+02 -.466E+02 0.441E+02 -.293E+02 0.475E+02 -.958E+00 -.319E-01 -.915E+00 0.214E-02 -.198E-02 -.487E-03
0.351E+02 -.469E+02 -.111E+02 -.356E+02 0.480E+02 0.114E+02 0.470E+00 -.110E+01 -.337E+00 -.106E-02 -.115E-03 -.823E-03
-.288E+02 -.310E+02 -.226E+02 0.303E+02 0.340E+02 0.256E+02 -.157E+01 -.295E+01 -.295E+01 0.223E-02 -.556E-03 -.161E-02
0.107E+03 -.648E+02 -.277E+01 -.109E+03 0.666E+02 0.150E+01 0.231E+01 -.179E+01 0.127E+01 -.162E-02 -.639E-03 0.267E-02
0.988E+02 -.196E+02 -.287E+02 -.997E+02 0.196E+02 0.280E+02 0.894E+00 -.109E-03 0.757E+00 -.257E-02 0.192E-03 0.231E-02
0.290E+02 0.530E+02 -.656E+02 -.286E+02 -.543E+02 0.655E+02 -.389E+00 0.125E+01 0.123E+00 -.582E-03 0.347E-04 0.122E-02
-.476E+02 0.837E+02 -.773E+02 0.501E+02 -.859E+02 0.790E+02 -.247E+01 0.214E+01 -.167E+01 0.110E-02 -.427E-03 -.631E-03
0.829E+02 0.261E+02 -.409E+02 -.850E+02 -.291E+02 0.385E+02 0.206E+01 0.298E+01 0.247E+01 -.223E-02 0.713E-03 0.101E-02
0.653E+02 0.178E+02 -.496E+02 -.666E+02 -.215E+02 0.479E+02 0.128E+01 0.372E+01 0.173E+01 -.410E-02 -.138E-02 0.317E-02
0.789E+02 -.555E+02 -.584E+02 -.747E+02 0.609E+02 0.592E+02 -.419E+01 -.547E+01 -.869E+00 -.107E-02 0.323E-02 0.129E-02
0.266E+02 0.602E+02 -.142E+03 -.262E+02 -.616E+02 0.144E+03 -.412E+00 0.134E+01 -.252E+01 0.709E-03 0.730E-03 0.173E-02
-.400E+02 0.547E+02 -.125E+03 0.411E+02 -.552E+02 0.127E+03 -.106E+01 0.465E+00 -.148E+01 -.164E-03 0.268E-02 -.120E-02
0.708E+02 0.119E+02 -.249E+01 -.762E+02 -.165E+02 0.225E+01 0.540E+01 0.468E+01 0.249E+00 0.615E-03 0.174E-02 0.213E-02
0.117E+03 -.868E+02 0.777E+02 -.117E+03 0.894E+02 -.799E+02 0.637E+00 -.261E+01 0.215E+01 -.223E-03 0.229E-02 0.418E-02
0.135E+03 -.806E+02 0.658E+02 -.136E+03 0.816E+02 -.678E+02 0.107E+01 -.962E+00 0.205E+01 -.186E-02 0.672E-03 0.478E-02
-.425E+02 -.850E+01 -.546E+02 0.442E+02 0.107E+02 0.610E+02 -.171E+01 -.223E+01 -.639E+01 -.583E-03 0.144E-02 -.137E-02
-.163E+03 0.332E+01 0.278E+01 0.165E+03 -.397E+01 -.393E+01 -.202E+01 0.648E+00 0.114E+01 -.143E-02 0.240E-02 -.168E-02
-.189E+03 -.178E+02 -.244E+02 0.191E+03 0.174E+02 0.245E+02 -.218E+01 0.380E+00 -.123E+00 -.531E-03 0.265E-02 0.159E-02
-.769E+02 -.296E+02 0.196E+02 0.762E+02 0.286E+02 -.261E+02 0.710E+00 0.980E+00 0.651E+01 0.238E-03 0.815E-03 -.222E-02
0.808E+02 -.505E+02 -.402E+02 -.822E+02 0.510E+02 0.409E+02 0.142E+01 -.496E+00 -.648E+00 0.299E-02 0.206E-03 -.590E-03
0.129E+03 -.997E+01 -.153E+02 -.132E+03 0.102E+02 0.150E+02 0.212E+01 -.238E+00 0.305E+00 0.394E-02 0.392E-03 -.193E-02
-.293E+02 -.779E+01 -.354E+02 0.291E+02 0.977E+01 0.393E+02 0.254E+00 -.198E+01 -.389E+01 0.181E-02 0.729E-03 -.168E-03
0.485E+02 0.300E+02 0.849E+01 -.493E+02 -.303E+02 -.750E+01 0.840E+00 0.289E+00 -.987E+00 -.298E-02 0.592E-03 -.216E-03
-.521E+02 -.606E+02 0.580E+02 0.527E+02 0.616E+02 -.576E+02 -.627E+00 -.978E+00 -.464E+00 -.127E-02 0.293E-02 -.186E-02
-.407E+02 -.478E+02 0.124E+02 0.399E+02 0.485E+02 -.833E+01 0.753E+00 -.685E+00 -.408E+01 -.242E-02 0.142E-05 -.359E-03
-.103E+03 -.785E+02 0.988E+02 0.105E+03 0.804E+02 -.989E+02 -.243E+01 -.185E+01 0.132E+00 -.438E-02 0.225E-02 -.151E-02
-.199E+02 -.173E+02 0.918E+02 0.207E+02 0.173E+02 -.924E+02 -.782E+00 0.818E-01 0.617E+00 -.315E-02 0.336E-02 -.215E-03
0.114E+03 0.453E+02 0.795E+02 -.114E+03 -.460E+02 -.798E+02 0.902E+00 0.695E+00 0.316E+00 -.279E-02 0.230E-02 0.462E-04
0.139E+03 0.834E+02 0.268E+02 -.141E+03 -.856E+02 -.265E+02 0.258E+01 0.225E+01 -.260E+00 -.447E-03 0.185E-02 -.150E-02
0.743E+02 0.296E+02 0.627E+02 -.731E+02 -.307E+02 -.663E+02 -.122E+01 0.116E+01 0.360E+01 -.202E-03 -.613E-03 0.116E-02
-.182E+02 -.445E+02 0.121E+02 0.173E+02 0.479E+02 -.166E+02 0.100E+01 -.338E+01 0.451E+01 -.164E-04 -.720E-05 0.890E-03
0.379E+02 -.162E+02 -.689E+02 -.396E+02 0.179E+02 0.746E+02 0.173E+01 -.174E+01 -.572E+01 -.104E-03 -.213E-02 0.768E-03
0.161E+03 0.211E+02 0.529E+01 -.164E+03 -.219E+02 -.681E+01 0.245E+01 0.737E+00 0.152E+01 0.196E-02 -.320E-02 -.137E-02
0.157E+03 0.155E+02 -.278E+02 -.159E+03 -.161E+02 0.275E+02 0.152E+01 0.601E+00 0.250E+00 0.186E-02 -.195E-02 0.369E-02
-.155E+02 -.381E+02 -.261E+02 0.173E+02 0.363E+02 0.188E+02 -.177E+01 0.180E+01 0.727E+01 -.372E-04 -.273E-02 0.307E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.172E+01 -.714E+00 -.869E+00 0.373E-03 -.279E-02 0.957E-03
-.144E+03 -.396E+02 -.995E+02 0.147E+03 0.393E+02 0.999E+02 -.227E+01 0.280E+00 -.338E+00 0.220E-03 -.249E-02 -.899E-03
0.274E+01 -.253E+02 -.156E+02 -.876E+01 0.287E+02 0.180E+02 0.601E+01 -.344E+01 -.243E+01 0.256E-02 -.213E-02 -.775E-03
0.369E+02 -.370E+02 0.105E+03 -.374E+02 0.376E+02 -.107E+03 0.458E+00 -.539E+00 0.262E+01 0.214E-02 -.824E-03 -.709E-03
0.971E+02 -.620E+02 0.128E+03 -.980E+02 0.629E+02 -.129E+03 0.882E+00 -.925E+00 0.110E+01 0.152E-02 -.229E-04 -.297E-03
0.313E+02 0.404E+02 0.476E+02 -.276E+02 -.443E+02 -.506E+02 -.365E+01 0.387E+01 0.304E+01 0.919E-03 -.429E-03 0.516E-03
-.168E+02 0.502E+02 -.115E+03 0.167E+02 -.500E+02 0.116E+03 0.486E-01 -.212E+00 -.938E+00 0.104E-02 -.597E-03 0.103E-02
-.756E+02 0.541E+02 -.952E+02 0.766E+02 -.549E+02 0.963E+02 -.963E+00 0.788E+00 -.115E+01 0.186E-02 -.175E-02 0.316E-03
0.558E+02 -.171E+01 0.402E+02 -.574E+02 0.442E+01 -.374E+02 0.167E+01 -.270E+01 -.281E+01 -.301E-02 0.983E-03 0.497E-03
0.829E+02 0.515E+02 0.436E+02 -.840E+02 -.520E+02 -.432E+02 0.110E+01 0.551E+00 -.403E+00 -.372E-03 -.216E-03 -.226E-02
-.303E+02 -.230E+02 0.199E+02 0.304E+02 0.239E+02 -.192E+02 -.167E+00 -.957E+00 -.670E+00 0.236E-03 0.676E-03 -.229E-02
0.395E+02 -.100E+02 0.204E+02 -.419E+02 0.118E+02 -.174E+02 0.245E+01 -.175E+01 -.305E+01 -.106E-02 0.113E-02 -.246E-02
-.117E+03 -.447E+02 -.464E+01 0.120E+03 0.468E+02 0.457E+01 -.265E+01 -.211E+01 0.709E-01 0.100E-03 0.102E-02 0.170E-02
-.800E+02 0.189E+02 -.191E+02 0.811E+02 -.186E+02 0.188E+02 -.108E+01 -.258E+00 0.349E+00 0.329E-02 0.855E-03 0.214E-02
0.578E+02 0.927E+02 0.372E+00 -.584E+02 -.935E+02 -.111E+01 0.569E+00 0.760E+00 0.741E+00 0.198E-02 -.224E-03 0.148E-02
0.139E+03 0.971E+02 0.387E+02 -.141E+03 -.989E+02 -.389E+02 0.239E+01 0.177E+01 0.193E+00 0.128E-02 0.284E-03 -.488E-03
-.737E+01 0.754E+02 0.275E+01 0.983E+01 -.776E+02 -.544E+01 -.247E+01 0.224E+01 0.268E+01 0.229E-02 0.839E-03 0.128E-02
-.532E+02 0.452E+02 -.430E+02 0.544E+02 -.481E+02 0.400E+02 -.120E+01 0.288E+01 0.293E+01 0.326E-02 -.174E-02 0.976E-03
-.184E+02 0.117E+01 -.744E+02 0.154E+02 0.415E+01 0.765E+02 0.301E+01 -.532E+01 -.209E+01 0.194E-02 -.207E-03 0.361E-02
0.772E+02 0.657E+02 0.534E+02 -.789E+02 -.673E+02 -.549E+02 0.178E+01 0.164E+01 0.147E+01 -.187E-03 -.727E-03 0.441E-02
0.715E+02 0.625E+02 0.151E+02 -.736E+02 -.633E+02 -.154E+02 0.206E+01 0.810E+00 0.333E+00 0.650E-03 0.136E-02 0.556E-02
-.751E+02 0.328E+02 -.641E+02 0.784E+02 -.394E+02 0.627E+02 -.331E+01 0.656E+01 0.133E+01 -.128E-02 0.119E-02 0.216E-02
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.676E+02 0.145E+03 -.171E+01 -.119E+01 -.880E+00 0.237E-02 0.476E-03 0.338E-02
-.154E+03 -.244E+02 -.147E+03 0.156E+03 0.245E+02 0.148E+03 -.255E+01 -.107E+00 -.147E+01 0.156E-02 -.961E-03 0.331E-02
-.480E+02 -.554E+02 0.339E+02 0.451E+02 0.552E+02 -.378E+02 0.297E+01 0.105E+00 0.389E+01 -.103E-02 0.220E-02 0.109E-02
0.110E+01 -.707E+02 -.455E+02 -.428E+00 0.719E+02 0.475E+02 -.679E+00 -.122E+01 -.198E+01 -.186E-02 -.368E-04 -.100E-02
0.118E+03 0.227E+01 0.137E+02 -.120E+03 -.338E+01 -.130E+02 0.201E+01 0.111E+01 -.744E+00 0.355E-02 -.607E-03 0.593E-03
-.217E+02 0.823E+01 0.830E+02 0.253E+02 -.117E+02 -.794E+02 -.369E+01 0.348E+01 -.362E+01 0.185E-02 -.503E-03 0.729E-03
-.848E+02 -.707E+02 0.156E+03 0.864E+02 0.713E+02 -.158E+03 -.159E+01 -.618E+00 0.142E+01 -.383E-02 0.136E-02 -.555E-03
-.136E+03 -.556E+02 0.691E+02 0.139E+03 0.554E+02 -.693E+02 -.313E+01 0.189E+00 0.127E+00 -.443E-03 0.160E-02 0.465E-02
0.411E+02 -.240E+02 0.554E+02 -.417E+02 0.284E+02 -.579E+02 0.595E+00 -.439E+01 0.248E+01 -.435E-02 -.140E-02 -.145E-02
0.102E+02 -.262E+02 -.196E+02 -.109E+02 0.277E+02 0.196E+02 0.701E+00 -.150E+01 0.398E-01 -.338E-03 -.107E-02 0.161E-03
-.760E+02 0.722E+01 0.111E+03 0.760E+02 -.633E+01 -.112E+03 -.742E-01 -.888E+00 0.138E+01 0.648E-03 -.104E-02 -.869E-03
-.158E+02 -.260E+02 0.961E+02 0.135E+02 0.300E+02 -.977E+02 0.233E+01 -.400E+01 0.158E+01 -.932E-03 -.585E-03 -.111E-05
-.132E+03 0.539E+02 0.166E+03 0.133E+03 -.545E+02 -.169E+03 -.901E+00 0.599E+00 0.296E+01 0.283E-02 0.755E-03 -.973E-03
-.104E+03 0.535E+02 0.797E+02 0.104E+03 -.543E+02 -.804E+02 -.514E+00 0.740E+00 0.712E+00 0.346E-02 0.163E-02 -.443E-03
-.438E+02 -.323E+01 -.803E+02 0.440E+02 0.292E+01 0.812E+02 -.202E+00 0.311E+00 -.835E+00 0.396E-02 0.143E-02 0.356E-03
0.247E+02 -.377E+02 -.135E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.882E+00 -.266E+01 0.206E-02 0.104E-02 0.674E-03
-.174E+02 0.205E+02 -.451E+02 0.197E+02 -.242E+02 0.462E+02 -.224E+01 0.361E+01 -.110E+01 0.274E-02 0.170E-02 -.242E-03
-.276E+02 0.706E+02 0.358E+02 0.302E+02 -.736E+02 -.334E+02 -.252E+01 0.304E+01 -.236E+01 0.154E-02 -.656E-03 -.145E-02
0.402E+02 -.330E+02 0.618E+02 -.434E+02 0.379E+02 -.641E+02 0.317E+01 -.489E+01 0.234E+01 0.427E-03 0.119E-02 -.134E-02
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.603E+00 0.163E+01 0.111E+01 0.604E-03 -.362E-03 -.204E-02
0.833E+02 0.478E+02 0.161E+03 -.842E+02 -.486E+02 -.162E+03 0.985E+00 0.840E+00 0.172E+01 0.790E-04 -.807E-03 -.134E-02
0.184E+02 0.142E+02 0.304E+02 -.141E+02 -.197E+02 -.291E+02 -.432E+01 0.549E+01 -.134E+01 0.610E-04 -.224E-03 -.449E-03
-.900E+01 -.110E+03 -.658E+02 0.931E+01 0.112E+03 0.670E+02 -.307E+00 -.190E+01 -.126E+01 0.538E-03 0.627E-03 0.144E-03
-.451E+02 -.957E+02 -.715E+02 0.460E+02 0.963E+02 0.729E+02 -.908E+00 -.684E+00 -.135E+01 0.133E-02 -.380E-03 -.144E-02
0.631E+02 -.368E+01 0.320E+02 -.672E+02 0.561E+01 -.385E+02 0.405E+01 -.193E+01 0.648E+01 -.451E-03 0.801E-03 -.111E-02
0.113E+03 -.475E+02 -.872E+02 -.114E+03 0.485E+02 0.891E+02 0.188E+01 -.988E+00 -.189E+01 -.261E-02 0.378E-03 -.116E-02
0.109E+03 -.733E+02 -.422E+02 -.110E+03 0.740E+02 0.419E+02 0.978E+00 -.691E+00 0.329E+00 -.228E-02 0.535E-03 -.187E-02
0.455E+02 -.438E+02 0.306E+02 -.467E+02 0.446E+02 -.323E+02 0.127E+01 -.839E+00 0.175E+01 -.858E-04 0.195E-02 -.104E-02
-.278E+02 0.443E+02 0.588E+02 0.274E+02 -.441E+02 -.599E+02 0.310E+00 -.217E+00 0.110E+01 -.709E-03 0.265E-02 -.115E-02
-.617E+02 0.710E+02 0.539E+02 0.627E+02 -.714E+02 -.552E+02 -.106E+01 0.448E+00 0.123E+01 -.135E-02 0.245E-02 0.648E-04
0.109E+03 0.529E+01 0.641E+02 -.114E+03 -.513E+01 -.656E+02 0.488E+01 -.171E+00 0.153E+01 -.341E-02 0.270E-02 -.349E-02
-.130E+03 0.352E+02 -.895E+01 0.139E+03 -.364E+02 0.789E+01 -.829E+01 0.117E+01 0.106E+01 0.427E-02 -.135E-02 -.857E-03
-.402E+02 0.384E+02 0.495E+02 0.419E+02 -.400E+02 -.526E+02 -.173E+01 0.162E+01 0.302E+01 0.295E-02 0.310E-03 -.165E-02
0.824E+02 -.721E+02 -.120E+03 -.835E+02 0.746E+02 0.124E+03 0.107E+01 -.250E+01 -.469E+01 -.438E-02 0.383E-03 0.467E-02
-.973E+02 -.136E+02 0.724E+02 0.101E+03 0.125E+02 -.748E+02 -.354E+01 0.110E+01 0.233E+01 0.827E-03 0.113E-02 0.132E-02
0.702E+02 0.163E+01 -.742E+02 -.686E+02 -.307E+01 0.762E+02 -.163E+01 0.143E+01 -.201E+01 -.164E-02 -.114E-02 0.125E-02
0.312E+02 0.626E+02 0.116E+03 -.329E+02 -.644E+02 -.120E+03 0.170E+01 0.179E+01 0.347E+01 -.217E-03 0.107E-02 -.669E-03
-.456E+00 0.217E+02 -.135E+03 0.837E+00 -.222E+02 0.141E+03 -.401E+00 0.469E+00 -.539E+01 0.488E-02 -.282E-04 0.299E-02
0.892E+01 0.878E+02 0.823E+02 -.117E+02 -.944E+02 -.846E+02 0.280E+01 0.665E+01 0.226E+01 -.320E-02 -.290E-02 -.239E-02
0.652E+02 -.290E+02 0.680E+02 -.662E+02 0.296E+02 -.698E+02 0.102E+01 -.673E+00 0.179E+01 0.271E-02 -.201E-02 0.443E-04
0.134E+03 0.946E+01 0.199E+02 -.158E+03 -.247E+02 0.102E+02 0.245E+02 0.152E+02 -.301E+02 -.244E-02 -.910E-02 0.145E-02
0.658E+02 0.173E+03 -.169E+03 -.856E+02 -.223E+03 0.181E+03 0.198E+02 0.498E+02 -.124E+02 -.113E-01 -.193E-02 -.117E-01
0.709E+02 -.186E+03 0.238E+03 -.813E+02 0.228E+03 -.273E+03 0.104E+02 -.413E+02 0.350E+02 -.184E-01 0.234E-02 -.183E-02
-.282E+02 0.285E+03 -.141E+03 0.373E+02 -.329E+03 0.176E+03 -.908E+01 0.434E+02 -.344E+02 0.126E-01 0.104E-02 -.438E-02
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.287E+02 -.140E+02 -.534E+02 0.742E+01 0.106E-01 -.332E-02 0.855E-02
-.643E+02 -.235E+02 0.106E+03 0.843E+02 0.356E+02 -.144E+03 -.201E+02 -.121E+02 0.375E+02 0.283E-02 0.635E-02 -.324E-02
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.865E-02 -.100E-01 0.185E-02
0.160E+03 -.641E+02 0.175E+03 -.198E+03 0.808E+02 -.211E+03 0.382E+02 -.167E+02 0.361E+02 0.532E-02 -.532E-02 -.150E-01
-.117E+03 0.833E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.177E+02 -.324E+02 0.524E-02 0.573E-03 0.987E-02
0.181E+03 -.204E+03 -.985E+02 -.214E+03 0.248E+03 0.893E+02 0.328E+02 -.442E+02 0.915E+01 -.272E-01 -.175E-02 0.713E-02
-.156E+03 -.255E+02 -.143E+03 0.187E+03 0.178E+02 0.171E+03 -.311E+02 0.767E+01 -.279E+02 0.107E-01 -.105E-01 0.218E-02
-.219E+02 0.217E+03 0.109E+02 -.490E+01 -.263E+03 -.210E+02 0.267E+02 0.460E+02 0.101E+02 0.539E-02 -.130E-01 0.249E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.218E-02 0.898E-02 -.494E-02
0.347E+03 0.131E+03 0.863E+01 -.397E+03 -.151E+03 0.108E+01 0.501E+02 0.200E+02 -.972E+01 0.922E-02 -.219E-02 0.456E-02
-.255E+03 -.986E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.315E+02 -.360E+01 -.409E+02 -.704E-02 0.134E-01 0.103E-01
-.212E+03 -.569E+02 -.193E+03 0.233E+03 0.832E+02 0.218E+03 -.209E+02 -.263E+02 -.248E+02 0.214E-02 0.135E-01 -.272E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.336E+02 0.443E+02 0.132E+02 -.647E-02 0.127E-01 0.878E-02
-.112E+03 -.677E+02 0.194E+03 0.156E+03 0.932E+02 -.213E+03 -.440E+02 -.254E+02 0.198E+02 -.907E-02 -.269E-02 -.124E-01
0.219E+03 0.160E+03 0.161E+02 -.269E+03 -.178E+03 -.696E+01 0.506E+02 0.188E+02 -.916E+01 -.446E-03 0.899E-02 0.512E-02
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.185E-01 0.138E-02 0.547E-02
0.113E+03 -.963E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.843E+01 -.275E+02 -.331E+02 -.452E-02 0.413E-02 0.379E-02
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.180E+03 0.257E+02 0.106E+02 -.453E+02 -.211E-01 -.576E-02 -.778E-02
-.227E+03 0.105E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.371E+02 0.794E-02 -.631E-02 -.421E-03
0.891E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.943E-02 0.497E-02 -.139E-02
-.119E+02 0.819E+02 0.273E+03 0.190E+02 -.814E+02 -.329E+03 -.708E+01 -.517E+00 0.559E+02 -.964E-03 -.761E-02 0.177E-02
-.106E+02 -.424E+02 0.237E+01 0.108E+02 0.479E+02 -.465E+01 -.222E+00 -.554E+01 0.228E+01 -.303E-03 0.215E-03 0.321E-03
-.433E+01 0.565E+02 -.477E+02 0.381E+01 -.618E+02 0.501E+02 0.521E+00 0.535E+01 -.244E+01 0.153E-03 -.504E-03 -.237E-03
-.423E+02 -.144E+02 0.543E+02 0.457E+02 0.159E+02 -.588E+02 -.340E+01 -.148E+01 0.454E+01 0.217E-03 -.839E-04 0.248E-03
-.246E+02 -.428E+02 0.189E+02 0.284E+02 0.472E+02 -.184E+02 -.383E+01 -.441E+01 -.458E+00 -.550E-03 -.133E-05 0.483E-03
0.609E+02 0.206E+02 -.199E+02 -.646E+02 -.218E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 0.476E-04 -.681E-04 -.592E-03
0.566E+02 0.469E+02 -.289E+01 -.605E+02 -.512E+02 0.232E+01 0.394E+01 0.426E+01 0.565E+00 0.515E-03 -.495E-04 -.608E-04
-.351E+02 0.261E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.432E+01 0.180E+01 -.452E-03 0.333E-05 0.756E-04
-.641E+02 -.496E+01 -.109E+01 0.699E+02 0.516E+01 0.162E+01 -.585E+01 -.200E+00 -.528E+00 -.114E-03 0.677E-06 -.248E-03
0.292E+02 -.354E+02 -.112E+02 -.325E+02 0.396E+02 0.135E+02 0.335E+01 -.422E+01 -.225E+01 -.323E-03 -.315E-03 -.331E-03
0.444E+02 0.762E+00 0.176E+02 -.502E+02 -.157E+01 -.176E+02 0.579E+01 0.812E+00 0.208E-01 0.122E-03 -.692E-03 -.424E-03
0.401E+02 -.229E+02 0.235E+01 -.443E+02 0.263E+02 -.488E+01 0.416E+01 -.335E+01 0.253E+01 -.528E-03 -.168E-03 0.368E-03
-.240E+02 0.314E+02 -.248E+02 0.282E+02 -.347E+02 0.273E+02 -.427E+01 0.330E+01 -.250E+01 0.410E-03 -.140E-03 -.170E-03
-.264E+01 0.383E+02 -.613E+02 0.277E+01 -.428E+02 0.653E+02 -.136E+00 0.449E+01 -.398E+01 0.279E-03 0.159E-03 0.271E-03
-.433E+02 0.233E+02 -.558E+02 0.474E+02 -.235E+02 0.600E+02 -.409E+01 0.254E+00 -.415E+01 0.294E-03 0.678E-03 -.271E-03
0.326E+02 -.253E+02 0.333E+02 -.328E+02 0.300E+02 -.371E+02 0.271E+00 -.469E+01 0.371E+01 -.292E-03 0.250E-03 0.670E-03
0.408E+02 -.274E+02 0.349E+02 -.452E+02 0.280E+02 -.388E+02 0.439E+01 -.599E+00 0.391E+01 -.664E-03 0.639E-04 0.737E-03
-.563E+02 0.213E+01 0.157E+02 0.606E+02 -.350E+01 -.194E+02 -.433E+01 0.136E+01 0.370E+01 -.521E-03 0.796E-03 0.508E-03
-.713E+02 -.903E+01 -.119E+02 0.769E+02 0.923E+01 0.136E+02 -.560E+01 -.200E+00 -.166E+01 -.774E-03 0.395E-03 0.272E-03
0.456E+02 -.285E+02 -.236E+02 -.499E+02 0.300E+02 0.272E+02 0.431E+01 -.155E+01 -.358E+01 0.389E-03 -.244E-06 -.158E-03
0.753E+02 -.222E+01 0.936E+01 -.809E+02 0.184E+01 -.110E+02 0.560E+01 0.375E+00 0.167E+01 0.395E-03 0.330E-04 -.361E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.303E+02 -.468E+01 -.361E+01 0.253E+00 -.727E-03 0.377E-03 -.192E-03
0.486E+02 0.327E+02 -.595E+01 -.533E+02 -.363E+02 0.618E+01 0.469E+01 0.360E+01 -.218E+00 0.981E-04 0.127E-03 -.915E-04
0.658E+02 0.177E+02 0.129E+02 -.700E+02 -.199E+02 -.166E+02 0.416E+01 0.218E+01 0.376E+01 0.311E-03 -.124E-03 0.524E-03
0.657E+02 0.126E+02 -.859E+01 -.713E+02 -.128E+02 0.101E+02 0.557E+01 0.250E+00 -.155E+01 0.674E-03 -.175E-03 0.676E-03
-.623E+02 -.322E+02 -.495E+02 0.663E+02 0.338E+02 0.534E+02 -.402E+01 -.167E+01 -.384E+01 0.385E-03 -.611E-03 -.383E-03
-.711E+02 -.840E+01 -.316E+02 0.769E+02 0.816E+01 0.302E+02 -.575E+01 0.241E+00 0.133E+01 -.512E-03 -.275E-03 -.471E-03
0.116E+02 -.704E+01 0.423E+02 -.108E+02 0.735E+01 -.482E+02 -.755E+00 -.310E+00 0.588E+01 0.836E-03 -.297E-03 0.636E-05
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.333E+01 0.583E-06 0.338E-03 -.256E-03
-.180E+01 0.146E+02 -.596E+02 0.134E+01 -.144E+02 0.652E+02 0.457E+00 -.221E+00 -.569E+01 0.287E-03 -.532E-04 -.183E-04
-.375E+02 0.288E+02 -.385E+02 0.415E+02 -.315E+02 0.417E+02 -.399E+01 0.266E+01 -.320E+01 0.204E-03 -.245E-03 -.349E-03
-.406E+02 -.253E+02 -.975E+01 0.454E+02 0.289E+02 0.986E+01 -.473E+01 -.359E+01 -.105E+00 -.176E-03 -.200E-03 0.237E-03
0.557E+02 0.323E+02 0.183E+02 -.605E+02 -.357E+02 -.184E+02 0.485E+01 0.338E+01 0.113E+00 -.132E-03 0.217E-03 0.916E-04
0.414E+02 0.312E+02 0.386E+02 -.446E+02 -.357E+02 -.410E+02 0.322E+01 0.445E+01 0.242E+01 -.323E-03 0.138E-04 0.510E-03
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.297E+02 -.121E+02 0.588E+01 0.438E-01 0.824E+00 -.670E-03 0.675E-03 0.125E-02
-.455E+02 -.332E+02 -.476E+02 0.483E+02 0.375E+02 0.504E+02 -.281E+01 -.426E+01 -.279E+01 0.575E-03 -.401E-03 0.283E-03
-.680E+02 -.699E+01 -.524E+02 0.737E+02 0.633E+01 0.540E+02 -.576E+01 0.654E+00 -.156E+01 0.198E-03 -.398E-03 0.361E-03
0.636E+01 -.260E+02 -.576E+02 -.806E+01 0.277E+02 0.628E+02 0.170E+01 -.165E+01 -.517E+01 -.354E-03 -.195E-03 0.189E-03
0.734E+02 0.116E+02 -.529E-01 -.791E+02 -.124E+02 0.119E+01 0.573E+01 0.807E+00 -.114E+01 -.301E-03 -.201E-03 -.173E-04
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.153E+01 -.248E+01 0.514E+01 -.151E-03 -.122E-03 -.220E-03
-.419E+02 -.184E+02 0.143E+02 0.477E+02 0.195E+02 -.153E+02 -.577E+01 -.110E+01 0.982E+00 -.209E-03 0.331E-03 0.759E-03
-.409E+02 0.216E+02 0.633E+02 0.432E+02 -.229E+02 -.686E+02 -.234E+01 0.134E+01 0.525E+01 0.468E-03 0.913E-05 0.201E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 0.358E-03 0.219E-03 0.167E-03
0.229E+02 0.498E+02 0.549E+02 -.230E+02 -.548E+02 -.579E+02 0.606E-01 0.503E+01 0.301E+01 0.772E-05 -.328E-04 -.523E-03
0.380E+02 0.216E+02 0.615E+02 -.416E+02 -.222E+02 -.661E+02 0.352E+01 0.637E+00 0.463E+01 -.171E-03 -.157E-03 -.156E-03
-.213E+00 -.461E+02 -.371E+02 0.111E+00 0.512E+02 0.401E+02 0.103E+00 -.506E+01 -.295E+01 0.745E-04 0.428E-04 0.104E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.516E+02 -.335E+01 -.508E+00 -.476E+01 0.435E-03 -.132E-03 -.158E-03
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.209E+01 -.136E+01 -.533E+01 -.119E-02 0.118E-03 -.463E-03
0.442E+02 -.293E+02 -.179E+02 -.490E+02 0.323E+02 0.183E+02 0.484E+01 -.309E+01 -.435E+00 -.203E-03 -.426E-03 -.844E-03
-.145E+02 0.258E+02 0.249E+02 0.167E+02 -.273E+02 -.300E+02 -.221E+01 0.149E+01 0.507E+01 0.402E-04 0.194E-03 -.106E-03
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.385E+02 -.214E+02 -.495E+01 0.290E+01 0.477E+00 0.459E-03 -.871E-04 0.181E-05
0.565E+02 0.249E+01 0.317E+02 -.621E+02 -.433E+01 -.360E+02 0.560E+01 0.184E+01 0.431E+01 0.184E-03 0.745E-03 0.416E-03
0.973E+01 -.183E+02 0.179E+02 -.126E+02 0.202E+02 -.228E+02 0.291E+01 -.182E+01 0.484E+01 0.181E-03 0.291E-03 0.397E-04
-----------------------------------------------------------------------------------------------
0.846E+01 0.473E+01 0.607E+02 -.941E-13 0.504E-12 0.132E-11 -.851E+01 -.478E+01 -.606E+02 0.303E-01 0.156E-01 0.276E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66890 5.99240 11.87314 0.001055 -0.003915 0.005303
0.29901 6.68899 12.46999 -0.000066 0.001512 -0.002438
0.38688 7.96357 11.89153 0.000384 -0.002440 -0.000906
12.84420 8.08006 10.86134 0.000918 0.002005 -0.002082
1.31257 8.90565 12.32527 0.003354 -0.004856 0.004220
2.12711 8.48819 13.37163 0.005631 -0.001604 0.009005
2.05265 7.20473 0.46106 0.007001 0.002674 0.007858
1.14244 6.25328 0.01595 0.003821 0.005645 0.004458
2.90758 7.17227 1.67609 -0.004464 0.002494 -0.000999
3.02524 9.31674 0.74106 -0.005663 -0.001078 -0.005370
3.67500 9.06732 3.10748 -0.008286 -0.004517 -0.001699
4.61206 10.08914 3.24940 -0.001882 -0.002661 -0.003915
4.69861 10.80021 4.44792 0.009871 0.004297 -0.010312
3.84343 10.46904 5.49695 0.004612 0.010949 -0.002869
2.91190 9.43131 5.36328 0.002512 0.010123 0.006596
2.82832 8.73127 4.17327 -0.006099 0.005980 0.010777
4.49057 12.27147 7.01707 -0.002431 -0.000294 -0.016589
5.87900 12.37290 7.04785 0.004323 -0.000077 0.005403
6.46124 0.03108 7.62236 0.006396 0.008029 0.007777
5.65208 1.03904 8.14998 0.005509 0.010994 0.007551
4.25902 0.94560 8.07367 0.005464 0.001398 0.000733
3.68421 13.29505 7.50293 -0.003814 -0.006789 0.001210
7.21446 2.06231 9.84201 -0.000422 -0.000695 0.005490
7.33456 3.43223 10.41429 -0.001230 0.002631 0.001261
6.37296 4.24672 9.80814 -0.002492 0.002424 0.000250
5.68211 3.45014 8.77088 0.000565 0.004480 0.008033
6.16962 5.57756 10.16230 0.004806 -0.001090 -0.001324
7.04686 6.06074 11.12575 -0.005187 -0.000648 -0.007218
8.02756 5.25338 11.70790 -0.001743 0.000533 -0.002386
8.19650 3.90878 11.39622 -0.005334 0.000291 -0.000598
8.88385 6.10613 12.55973 0.012151 -0.002399 -0.000246
7.24266 7.45437 11.61047 0.010394 0.001515 -0.005640
9.31058 8.56370 12.55289 -0.002891 -0.002218 -0.005245
10.31567 8.50246 0.05425 -0.001492 0.006161 -0.007078
11.30764 9.47369 0.08253 0.003180 -0.001463 -0.002005
11.27976 10.52924 12.64562 0.007260 0.008150 0.010626
10.24214 10.63635 11.71956 0.012683 -0.004866 -0.003418
9.25968 9.65237 11.66701 0.008024 0.001401 -0.005093
12.64301 11.96940 0.42331 -0.004540 -0.010809 0.001338
0.44522 12.10171 0.79760 0.005590 0.000509 -0.003660
0.76444 12.50105 2.10171 0.008537 -0.003851 -0.002378
13.27278 12.80063 2.99510 0.005832 -0.003630 0.003376
11.93841 12.77597 2.56622 0.002847 0.002140 0.009450
11.61928 12.34692 1.29446 -0.012738 0.005031 -0.002429
12.61890 12.31924 5.28922 -0.001090 0.001688 -0.003507
12.67514 13.03296 6.57031 0.003531 -0.004113 0.001621
0.19348 0.47974 6.50589 0.004105 -0.004425 0.003448
0.67525 0.53173 5.08085 0.008415 0.009044 0.010707
0.61515 1.16839 7.64080 0.000289 -0.005120 0.008469
13.38446 0.96301 8.79082 0.009845 0.009208 -0.005518
12.21920 0.20164 8.76557 0.000990 -0.003057 0.000970
11.85135 12.89263 7.67536 0.004819 0.000003 -0.002166
11.52269 0.30995 10.05926 -0.004417 -0.003400 0.001549
0.04673 1.49048 10.20528 0.024197 0.014009 -0.006557
11.98343 1.47521 12.21834 0.016712 0.000430 -0.010370
10.63279 1.48780 12.61445 0.012964 -0.002545 -0.011473
10.26693 1.93284 0.41283 -0.016831 -0.001555 0.000493
11.23632 2.39877 1.30230 -0.004098 0.011453 0.005863
12.58268 2.36471 0.92997 -0.006020 0.003349 0.013191
12.95655 1.89462 13.14463 0.014556 0.003251 0.005411
9.83366 3.38907 3.06222 -0.004496 -0.002721 -0.014936
8.88269 4.03091 2.26114 -0.002705 0.003864 0.007021
7.81379 4.70944 2.85384 -0.005762 0.004071 0.005590
7.68308 4.75177 4.24081 -0.010383 0.007926 0.008541
8.62951 4.09283 5.03888 0.007785 -0.002647 -0.011704
9.69226 3.41101 4.45835 0.002863 0.003063 -0.011791
5.44143 5.37529 5.40459 0.016064 0.012769 0.002661
5.16349 6.51740 6.35232 -0.007419 -0.004598 0.003679
6.27295 7.37141 6.34589 -0.007833 -0.003221 0.001077
7.21978 6.88204 5.32009 0.007532 0.005949 0.012137
6.41699 8.45202 7.21395 -0.005575 -0.000351 0.005401
5.34551 8.66058 8.07165 0.001599 0.001566 -0.007486
4.19131 7.87548 8.02830 0.003311 -0.000119 0.001390
4.06849 6.77128 7.18033 0.001624 -0.000330 -0.002082
3.18700 8.49946 8.93778 -0.003488 -0.002793 -0.009560
5.14451 9.76061 9.04734 -0.001206 -0.005197 -0.009178
3.07623 10.79038 10.01209 0.002608 0.000168 0.000929
1.71136 10.94186 9.74214 -0.000413 0.003011 -0.003655
1.04041 12.11051 10.09434 -0.013210 -0.010105 -0.003488
1.74044 13.19242 10.63603 -0.008336 -0.006302 -0.006444
3.07153 12.99837 11.02189 -0.009188 0.001092 -0.000292
3.73111 11.80211 10.73650 0.005267 0.006586 0.004295
1.49526 3.64317 10.05406 -0.011605 -0.010102 -0.022093
0.09458 3.06695 10.20665 -0.007951 -0.017771 0.011929
12.63664 3.59459 9.21900 -0.004201 -0.002565 0.007226
13.03354 4.31098 8.14117 -0.014989 -0.010429 0.005947
0.90446 4.53345 7.86237 0.012870 -0.002446 -0.005136
1.86064 4.18612 8.75392 0.010557 -0.000485 0.011285
11.13956 5.87212 7.93156 0.002131 0.012705 -0.000253
10.92719 6.99748 7.01475 -0.001052 0.003234 -0.000533
11.57362 6.71442 5.80241 -0.003505 -0.003994 0.002350
12.36574 5.47243 5.99077 0.003317 -0.000857 -0.001004
11.44563 7.53954 4.68717 -0.006123 0.000423 0.006098
10.68282 8.68363 4.90116 -0.000928 0.006936 0.000594
10.15865 9.01432 6.15277 -0.005694 -0.001013 -0.000584
10.23875 8.17778 7.25424 0.001790 -0.002925 0.003059
9.37999 10.26213 6.02829 -0.000703 -0.009215 0.013038
10.15025 9.66887 3.92262 -0.010404 0.003379 0.006447
8.65864 11.69554 4.14611 0.002781 -0.002270 0.003583
7.86092 11.58205 3.00286 -0.000655 0.004601 0.002803
7.06421 12.65220 2.59328 -0.001236 -0.000221 0.000307
7.06563 0.36932 3.33932 0.004253 -0.003971 -0.002085
7.90769 0.49617 4.44990 0.000146 -0.002299 0.000988
8.70382 12.90727 4.84828 -0.000113 0.004538 0.002486
5.61130 1.72716 1.94545 0.001795 -0.002130 0.002036
4.42131 2.45361 2.05181 0.005117 -0.000448 0.005423
3.77809 2.86472 0.88672 -0.002220 0.002906 0.008737
4.30204 2.54712 13.10044 -0.001134 -0.003785 0.011852
5.48797 1.81758 13.01851 0.000801 -0.004145 0.002021
6.16173 1.41458 0.70034 0.007351 -0.005112 -0.002658
12.12954 6.88553 10.95700 0.000400 -0.006174 0.007000
3.40905 8.49070 1.83379 0.000271 0.001215 -0.004355
6.21480 2.14907 8.83728 -0.009225 0.016588 -0.006036
8.44816 7.44443 12.35901 0.003455 -0.003133 0.001796
13.45339 13.01445 4.39405 -0.000539 -0.002150 -0.006867
12.34709 1.05390 10.90419 -0.015289 -0.005034 -0.001282
6.75577 5.62793 4.90003 -0.006684 0.013539 -0.005547
3.78507 9.66829 9.47698 -0.014933 -0.012963 -0.000464
12.11356 5.04261 7.33868 -0.005037 -0.003016 -0.013203
9.35814 10.57895 4.66601 -0.003452 -0.005156 0.001441
3.80829 11.09733 6.71748 -0.006949 0.004113 0.002823
12.24276 4.87122 12.11916 -0.002647 -0.005345 0.002813
12.60198 8.98577 10.07589 0.003704 -0.002183 -0.002547
3.10957 6.24044 2.43956 -0.001419 0.009450 0.007666
3.33297 10.48967 0.59953 0.001977 -0.001241 0.009179
12.31350 11.47062 12.63996 -0.000233 -0.003519 -0.007821
7.79935 1.04746 10.17924 0.000708 0.007631 0.006861
4.82265 3.82788 7.98607 -0.000293 -0.006780 0.002380
9.80420 5.74262 13.27448 -0.000026 0.007917 -0.000872
6.53055 8.42534 11.40252 0.008815 -0.008135 -0.007747
10.98397 2.77751 2.61400 0.001151 -0.001214 0.000550
12.00560 11.28826 5.04692 -0.002315 0.005912 0.002735
1.50648 1.26680 4.58003 0.001661 -0.006349 -0.008269
10.41126 13.32085 10.30738 -0.004180 0.000788 0.000082
2.25870 3.71230 11.02357 0.022941 0.000182 -0.006344
1.23350 1.00827 10.84416 -0.014095 0.000374 -0.004296
4.74209 4.42770 5.11301 0.000763 0.001676 0.003135
8.21611 7.44274 4.88452 0.003413 -0.007780 -0.003501
2.04868 8.09687 9.14845 -0.002871 0.005121 0.006048
5.95556 10.60021 9.39193 -0.005359 -0.009818 -0.012405
6.23404 1.43921 3.14785 0.000929 0.001067 -0.006345
10.58638 5.66233 9.00988 0.006325 0.011068 0.001121
13.11600 4.90962 5.21294 -0.003274 0.001921 0.001032
8.82201 10.87743 6.93352 -0.008971 0.003376 -0.002119
10.29336 9.68931 2.71506 0.002332 0.001195 0.000270
1.35519 9.91303 11.91673 0.001254 -0.005520 0.002367
1.04768 5.26627 0.46928 0.000547 0.000199 0.005719
5.25043 10.35780 2.41003 -0.009341 -0.001169 0.005329
5.40992 11.61849 4.54388 0.003924 -0.001213 -0.002223
2.23325 9.21532 6.18901 0.000135 0.000473 -0.000775
2.08564 7.94188 4.05811 -0.000156 0.007833 -0.000746
6.52219 11.56679 6.70083 -0.004144 0.009378 0.003237
7.54519 0.08751 7.70924 -0.005705 -0.001490 0.004811
3.63484 1.72823 8.49918 0.006456 -0.006522 -0.000666
2.60649 13.15332 7.49536 -0.004746 0.003941 -0.000629
5.40555 6.19593 9.69352 0.008343 0.001778 -0.002532
8.97545 3.29949 11.85458 0.002121 0.002053 0.007774
10.33846 7.69316 0.77615 -0.005578 0.002782 -0.007383
12.08367 9.42644 0.84463 0.006728 0.002736 0.007079
10.19898 11.48547 11.04014 0.005362 -0.000897 -0.001277
8.45629 9.74383 10.93698 0.002809 -0.004520 -0.006981
1.24340 11.84434 0.10078 -0.010761 -0.002585 0.008657
1.80725 12.53600 2.41967 -0.007694 -0.003564 -0.004917
11.14168 13.06837 3.25017 0.003992 -0.001566 -0.014133
10.57958 12.27828 0.97801 -0.001008 -0.001331 -0.001998
1.47990 1.83025 7.61065 -0.004160 -0.011808 -0.002460
10.98637 12.22780 7.70518 -0.004315 -0.002432 0.002818
9.86733 1.11389 11.93679 -0.000086 0.001556 0.004429
9.21887 1.89146 0.70747 -0.008110 0.003269 -0.000636
13.34146 2.68225 1.64759 -0.011763 -0.002141 -0.007117
0.47712 1.85564 12.89058 -0.009170 -0.000703 0.006538
9.01232 4.06971 1.18293 -0.001297 -0.001292 -0.002472
7.09645 5.24177 2.22748 -0.006883 0.002919 0.005768
8.54143 4.13863 6.12685 -0.007403 0.003903 -0.003347
10.44203 2.90877 5.07105 0.009496 -0.004473 0.005043
7.29160 9.10249 7.22479 -0.001815 -0.001316 -0.003784
3.17338 6.15308 7.16087 0.000482 0.002413 -0.000472
1.13713 10.13861 9.28698 0.002302 0.009692 -0.001942
13.50856 12.13185 9.93525 0.000914 -0.001906 -0.004937
3.60002 0.33033 11.53804 -0.008876 -0.012154 -0.006733
4.77095 11.68574 11.02978 -0.001272 -0.002732 -0.005840
13.30115 3.36681 11.21683 0.003089 -0.000527 -0.012274
11.58006 3.42713 9.42423 0.002583 0.003458 -0.003195
1.17772 5.01150 6.92102 -0.003065 -0.003450 0.005823
2.91321 4.40002 8.57484 0.018681 -0.001342 -0.012056
11.88170 7.29184 3.71890 -0.002612 -0.002525 -0.002576
9.78729 8.42119 8.21634 -0.004860 0.002763 0.000559
7.83836 10.64424 2.44803 0.002331 -0.000248 0.007848
6.40872 12.53552 1.73150 -0.000586 0.001190 -0.000150
7.89454 1.43295 5.00358 0.000210 -0.003183 -0.003172
9.33636 13.00418 5.72848 0.000514 -0.004007 0.002732
4.03238 2.70161 3.04102 0.013880 -0.004748 -0.011819
2.85781 3.44602 0.96503 0.006077 0.000395 0.005439
5.90690 1.54323 12.04988 -0.003972 -0.002815 0.005913
7.10054 0.86753 0.62158 -0.006053 0.000019 -0.000324
11.34397 6.63399 10.34882 -0.002479 -0.004919 -0.004300
3.78149 2.87189 12.20119 -0.004315 -0.000702 0.006151
-----------------------------------------------------------------------------------
total drift: -0.017033 -0.035265 0.049383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6108479982 eV
energy without entropy= -1428.6597348994 energy(sigma->0) = -1428.62714363
d Force = 0.3899841E-03[ 0.244E-03, 0.536E-03] d Energy = 0.4155354E-03-0.256E-04
d Force =-0.1631712E+01[-0.163E+01,-0.163E+01] d Ewald =-0.1631713E+01 0.131E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000416 1 .order -0.000390 -0.000536 -0.000244
(g-gl).g = 0.243E-02 g.g = 0.229E-02 gl.gl = 0.251E-02
g(Force) = 0.229E-02 g(Stress)= 0.000E+00 ortho =-0.131E-03
gamma = 0.96780
trial = 0.24844
opt step = 0.45535 (harmonic = 0.45535) maximal distance =0.00217728
next E = -1428.610924 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2144748E-04 (-0.7017127E-02)
number of electron 691.9999993 magnetization
augmentation part 29.5034998 magnetization
free energy = -0.142861083630E+04 energy without entropy= -0.142865968461E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1228369E-03 (-0.1572264E-03)
number of electron 691.9999993 magnetization
augmentation part 29.5030792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
1.0216
free energy = -0.142861095913E+04 energy without entropy= -0.142865982176E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.6172238E-05 (-0.5026421E-05)
number of electron 691.9999993 magnetization
augmentation part 29.5030792 magnetization
free energy = -0.142861095296E+04 energy without entropy= -0.142865981916E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1552 2 -55.2423 3 -55.2602 4 -57.1770 5 -55.1038
6 -55.3074 7 -55.3243 8 -55.2091 9 -57.2462 10 -57.2646
11 -55.3611 12 -54.4448 13 -54.3241 14 -55.8744 15 -54.3791
16 -54.4944 17 -55.6905 18 -54.2715 19 -54.3679 20 -55.4147
21 -54.4211 22 -54.2604 23 -57.4337 24 -55.5434 25 -55.5393
26 -57.4761 27 -55.4439 28 -55.5506 29 -55.5139 30 -55.3642
31 -57.4087 32 -57.4600 33 -55.3344 34 -54.1361 35 -54.0857
36 -55.4470 37 -53.8993 38 -54.1595 39 -55.5918 40 -54.1603
41 -54.3246 42 -55.2709 43 -54.2838 44 -54.1402 45 -57.3191
46 -55.3443 47 -55.4259 48 -57.3119 49 -55.2965 50 -55.4995
51 -55.2662 52 -55.2135 53 -56.9560 54 -57.5130 55 -55.3896
56 -54.2215 57 -54.3084 58 -55.7194 59 -54.1966 60 -54.2897
61 -56.0000 62 -54.4029 63 -54.5804 64 -55.4271 65 -54.6846
66 -54.5274 67 -57.2372 68 -55.4064 69 -55.4048 70 -57.2937
71 -55.2464 72 -55.3515 73 -55.3960 74 -55.3280 75 -57.3369
76 -57.1886 77 -55.3275 78 -54.1881 79 -54.2388 80 -55.7654
81 -54.1525 82 -54.2033 83 -56.4602 84 -55.0421 85 -55.0375
86 -56.0540 87 -55.1941 88 -54.6355 89 -57.8777 90 -55.6098
91 -55.6157 92 -57.7281 93 -55.4246 94 -55.4511 95 -55.4327
96 -55.4109 97 -57.3558 98 -57.3039 99 -55.4621 100 -54.5572
101 -54.4432 102 -55.8753 103 -54.3267 104 -54.5339 105 -55.4769
106 -53.8051 107 -53.8645 108 -53.6711 109 -53.9961 110 -54.0606
111 -70.2811 112 -70.6206 113 -70.9160 114 -70.8767 115 -70.6997
116 -70.5807 117 -70.6100 118 -70.7063 119 -71.1976 120 -70.8056
121 -77.2634 122 -75.8478 123 -75.8203 124 -75.9476 125 -76.0012
126 -76.8712 127 -76.1053 128 -76.1954 129 -76.1500 130 -76.1627
131 -77.3130 132 -76.0980 133 -75.9474 134 -75.5378 135 -75.7637
136 -77.1951 137 -75.8659 138 -76.0262 139 -76.0218 140 -75.8944
141 -77.1380 142 -76.6951 143 -76.4508 144 -76.0689 145 -75.9925
146 -37.9623 147 -38.1134 148 -37.6263 149 -37.6376 150 -37.7588
151 -37.7701 152 -37.4909 153 -37.5112 154 -37.7518 155 -37.6569
156 -38.4136 157 -38.2246 158 -37.2932 159 -37.4242 160 -36.9688
161 -37.2936 162 -37.3453 163 -37.4284 164 -37.5868 165 -37.4511
166 -38.2939 167 -38.1285 168 -37.2554 169 -37.7309 170 -37.4207
171 -37.4435 172 -37.6340 173 -37.7387 174 -38.0438 175 -37.8794
176 -38.1763 177 -38.2672 178 -37.2784 179 -37.6848 180 -37.3795
181 -37.2109 182 -37.8813 183 -38.1184 184 -38.1912 185 -37.7562
186 -38.3377 187 -38.3711 188 -37.7123 189 -37.7535 190 -37.6070
191 -37.8228 192 -36.8948 193 -37.0491 194 -37.3491 195 -37.5855
196 -39.8644 197 -36.8334
E-fermi : -0.4034 XC(G=0): -7.3480 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9891 2.00000
2 -22.6623 2.00000
3 -22.6554 2.00000
4 -22.6268 2.00000
5 -22.6189 2.00000
6 -22.5797 2.00000
7 -22.5556 2.00000
8 -22.5349 2.00000
9 -22.4673 2.00000
10 -22.4467 2.00000
11 -22.3991 2.00000
12 -22.3941 2.00000
13 -22.3556 2.00000
14 -22.2852 2.00000
15 -22.2293 2.00000
16 -22.1071 2.00000
17 -22.0936 2.00000
18 -21.9796 2.00000
19 -21.9370 2.00000
20 -21.8932 2.00000
21 -21.8893 2.00000
22 -21.8660 2.00000
23 -21.7987 2.00000
24 -21.7453 2.00000
25 -21.4991 2.00000
26 -20.2776 2.00000
27 -19.9505 2.00000
28 -19.8868 2.00000
29 -19.8720 2.00000
30 -19.7758 2.00000
31 -19.7377 2.00000
32 -19.7280 2.00000
33 -19.6947 2.00000
34 -19.6519 2.00000
35 -19.3878 2.00000
36 -18.1639 2.00000
37 -18.1018 2.00000
38 -17.9748 2.00000
39 -17.9310 2.00000
40 -17.7521 2.00000
41 -17.2829 2.00000
42 -17.1346 2.00000
43 -17.1166 2.00000
44 -16.9765 2.00000
45 -16.9051 2.00000
46 -16.8472 2.00000
47 -16.7677 2.00000
48 -16.6926 2.00000
49 -16.5939 2.00000
50 -16.4056 2.00000
51 -16.0222 2.00000
52 -15.9558 2.00000
53 -15.8621 2.00000
54 -15.7560 2.00000
55 -15.6226 2.00000
56 -15.3629 2.00000
57 -15.2731 2.00000
58 -15.2507 2.00000
59 -15.0657 2.00000
60 -15.0087 2.00000
61 -14.9895 2.00000
62 -14.7832 2.00000
63 -14.7531 2.00000
64 -14.7235 2.00000
65 -14.4249 2.00000
66 -14.3354 2.00000
67 -14.2954 2.00000
68 -14.2214 2.00000
69 -14.1985 2.00000
70 -14.1769 2.00000
71 -14.0879 2.00000
72 -14.0345 2.00000
73 -13.9918 2.00000
74 -13.9726 2.00000
75 -13.9287 2.00000
76 -13.8711 2.00000
77 -13.7161 2.00000
78 -13.6472 2.00000
79 -13.4947 2.00000
80 -13.3888 2.00000
81 -13.0450 2.00000
82 -12.9227 2.00000
83 -12.8832 2.00000
84 -12.7833 2.00000
85 -12.6644 2.00000
86 -12.5641 2.00000
87 -12.5477 2.00000
88 -12.5076 2.00000
89 -12.4501 2.00000
90 -12.2896 2.00000
91 -12.1730 2.00000
92 -12.0014 2.00000
93 -11.9653 2.00000
94 -11.7416 2.00000
95 -11.7012 2.00000
96 -11.6221 2.00000
97 -11.4621 2.00000
98 -11.4506 2.00000
99 -11.3255 2.00000
100 -11.2090 2.00000
101 -11.1705 2.00000
102 -11.0739 2.00000
103 -11.0422 2.00000
104 -10.9937 2.00000
105 -10.9755 2.00000
106 -10.9003 2.00000
107 -10.8355 2.00000
108 -10.6909 2.00000
109 -10.6512 2.00000
110 -10.5731 2.00000
111 -10.5471 2.00000
112 -10.5313 2.00000
113 -10.4240 2.00000
114 -10.3787 2.00000
115 -10.3369 2.00000
116 -10.2696 2.00000
117 -10.2666 2.00000
118 -10.2028 2.00000
119 -10.1861 2.00000
120 -10.1044 2.00000
121 -10.0563 2.00000
122 -10.0054 2.00000
123 -9.9211 2.00000
124 -9.8025 2.00000
125 -9.7145 2.00000
126 -9.5730 2.00000
127 -9.4747 2.00000
128 -9.4220 2.00000
129 -9.3315 2.00000
130 -9.2212 2.00000
131 -9.1759 2.00000
132 -9.1184 2.00000
133 -9.0971 2.00000
134 -9.0433 2.00000
135 -8.9498 2.00000
136 -8.8612 2.00000
137 -8.8177 2.00000
138 -8.8011 2.00000
139 -8.7902 2.00000
140 -8.7082 2.00000
141 -8.6974 2.00000
142 -8.4675 2.00000
143 -8.4039 2.00000
144 -8.3475 2.00000
145 -8.2845 2.00000
146 -8.1403 2.00000
147 -8.1052 2.00000
148 -8.0796 2.00000
149 -8.0101 2.00000
150 -7.9029 2.00000
151 -7.8608 2.00000
152 -7.8417 2.00000
153 -7.7970 2.00000
154 -7.7845 2.00000
155 -7.7102 2.00000
156 -7.6683 2.00000
157 -7.6242 2.00000
158 -7.5721 2.00000
159 -7.5259 2.00000
160 -7.4221 2.00000
161 -7.3887 2.00000
162 -7.3435 2.00000
163 -7.2955 2.00000
164 -7.2148 2.00000
165 -7.1944 2.00000
166 -7.1584 2.00000
167 -7.1386 2.00000
168 -7.1233 2.00000
169 -7.1147 2.00000
170 -7.0994 2.00000
171 -7.0554 2.00000
172 -7.0327 2.00000
173 -7.0230 2.00000
174 -7.0028 2.00000
175 -6.9619 2.00000
176 -6.9353 2.00000
177 -6.9130 2.00000
178 -6.8893 2.00000
179 -6.8548 2.00000
180 -6.8228 2.00000
181 -6.8127 2.00000
182 -6.7958 2.00000
183 -6.7487 2.00000
184 -6.7407 2.00000
185 -6.6903 2.00000
186 -6.6850 2.00000
187 -6.6611 2.00000
188 -6.6367 2.00000
189 -6.5891 2.00000
190 -6.5729 2.00000
191 -6.5246 2.00000
192 -6.4783 2.00000
193 -6.4593 2.00000
194 -6.4396 2.00000
195 -6.3984 2.00000
196 -6.3809 2.00000
197 -6.3772 2.00000
198 -6.3548 2.00000
199 -6.3351 2.00000
200 -6.2937 2.00000
201 -6.2698 2.00000
202 -6.2278 2.00000
203 -6.1968 2.00000
204 -6.1823 2.00000
205 -6.1458 2.00000
206 -6.1260 2.00000
207 -6.1046 2.00000
208 -6.0982 2.00000
209 -6.0506 2.00000
210 -6.0273 2.00000
211 -6.0057 2.00000
212 -5.9932 2.00000
213 -5.9510 2.00000
214 -5.9441 2.00000
215 -5.9204 2.00000
216 -5.9052 2.00000
217 -5.8912 2.00000
218 -5.8691 2.00000
219 -5.8522 2.00000
220 -5.8262 2.00000
221 -5.7996 2.00000
222 -5.7687 2.00000
223 -5.7570 2.00000
224 -5.7119 2.00000
225 -5.6929 2.00000
226 -5.6815 2.00000
227 -5.6393 2.00000
228 -5.6180 2.00000
229 -5.5759 2.00000
230 -5.5519 2.00000
231 -5.5325 2.00000
232 -5.5201 2.00000
233 -5.5171 2.00000
234 -5.4623 2.00000
235 -5.4501 2.00000
236 -5.3990 2.00000
237 -5.3791 2.00000
238 -5.3576 2.00000
239 -5.3285 2.00000
240 -5.3099 2.00000
241 -5.2848 2.00000
242 -5.2564 2.00000
243 -5.2406 2.00000
244 -5.2113 2.00000
245 -5.1895 2.00000
246 -5.1793 2.00000
247 -5.1183 2.00000
248 -5.1031 2.00000
249 -5.0950 2.00000
250 -5.0783 2.00000
251 -5.0572 2.00000
252 -5.0133 2.00000
253 -4.9800 2.00000
254 -4.9665 2.00000
255 -4.9391 2.00000
256 -4.9191 2.00000
257 -4.8534 2.00000
258 -4.8418 2.00000
259 -4.8179 2.00000
260 -4.7841 2.00000
261 -4.7710 2.00000
262 -4.7383 2.00000
263 -4.6951 2.00000
264 -4.6438 2.00000
265 -4.6295 2.00000
266 -4.5626 2.00000
267 -4.4922 2.00000
268 -4.4007 2.00000
269 -4.3431 2.00000
270 -4.3179 2.00000
271 -4.2939 2.00000
272 -4.1489 2.00000
273 -4.1449 2.00000
274 -4.1122 2.00000
275 -4.0812 2.00000
276 -3.9938 2.00000
277 -3.9927 2.00000
278 -3.8708 2.00000
279 -3.8159 2.00000
280 -3.7148 2.00000
281 -3.6085 2.00000
282 -3.5657 2.00000
283 -3.4519 2.00000
284 -3.4449 2.00000
285 -3.4261 2.00000
286 -3.4070 2.00000
287 -3.2717 2.00000
288 -3.1353 2.00000
289 -3.0656 2.00000
290 -2.9888 2.00000
291 -2.9314 2.00000
292 -2.9047 2.00000
293 -2.8725 2.00000
294 -2.8685 2.00000
295 -2.8494 2.00000
296 -2.8126 2.00000
297 -2.7847 2.00000
298 -2.7562 2.00000
299 -2.7437 2.00000
300 -2.6824 2.00000
301 -2.6372 2.00000
302 -2.6292 2.00000
303 -2.6015 2.00000
304 -2.5634 2.00000
305 -2.5172 2.00000
306 -2.4940 2.00000
307 -2.4752 2.00000
308 -2.3932 2.00000
309 -2.3799 2.00000
310 -2.3732 2.00000
311 -2.3576 2.00000
312 -2.3235 2.00000
313 -2.3007 2.00000
314 -2.2938 2.00000
315 -2.2374 2.00000
316 -2.2234 2.00000
317 -2.1907 2.00000
318 -2.0777 2.00000
319 -1.9918 2.00000
320 -1.9403 2.00000
321 -1.9001 2.00000
322 -1.8635 2.00000
323 -1.8510 2.00000
324 -1.8184 2.00000
325 -1.8077 2.00000
326 -1.7954 2.00000
327 -1.7779 2.00000
328 -1.7474 2.00000
329 -1.6909 2.00000
330 -1.6485 2.00000
331 -1.6434 2.00000
332 -1.5665 2.00000
333 -1.5542 2.00000
334 -1.5085 2.00000
335 -1.4995 2.00000
336 -1.4738 2.00000
337 -1.4574 2.00000
338 -1.4143 2.00000
339 -1.3935 2.00000
340 -1.3194 2.00000
341 -1.2115 2.00000
342 -0.9012 2.00243
343 -0.7285 2.04377
344 -0.6552 2.07057
345 -0.5618 1.97609
346 -0.5399 1.90714
347 0.4906 -0.00000
348 0.5898 -0.00000
349 0.7876 -0.00000
350 0.8440 -0.00000
351 1.0233 -0.00000
352 1.1502 -0.00000
353 1.6044 -0.00000
354 1.6194 -0.00000
355 1.7690 -0.00000
356 1.7932 -0.00000
357 1.8461 -0.00000
358 1.9111 -0.00000
359 1.9263 -0.00000
360 2.1139 -0.00000
361 2.1739 -0.00000
362 2.6802 -0.00000
363 2.9160 -0.00000
364 3.0128 -0.00000
365 3.0241 -0.00000
366 3.0766 -0.00000
367 3.1648 -0.00000
368 3.1901 -0.00000
369 3.2229 -0.00000
370 3.3022 -0.00000
371 3.3149 -0.00000
372 3.3548 -0.00000
373 3.3804 -0.00000
374 3.4748 -0.00000
375 3.5441 -0.00000
376 3.5480 -0.00000
377 3.5858 -0.00000
378 3.6103 -0.00000
379 3.6858 -0.00000
380 3.7739 -0.00000
381 3.8123 -0.00000
382 3.9879 -0.00000
383 4.0714 -0.00000
384 4.1680 -0.00000
385 4.3962 -0.00000
386 4.5610 -0.00000
387 4.5967 -0.00000
388 4.6266 -0.00000
389 4.6495 -0.00000
390 4.6652 -0.00000
391 4.7212 -0.00000
392 4.7572 -0.00000
393 4.7963 -0.00000
394 4.8191 -0.00000
395 4.8671 -0.00000
396 4.9354 0.00000
397 4.9535 0.00000
398 4.9808 0.00000
399 5.0030 0.00000
400 5.0261 0.00000
401 5.0395 0.00000
402 5.0869 0.00000
403 5.1015 0.00000
404 5.1329 0.00000
405 5.2172 0.00000
406 5.2393 0.00000
407 5.3639 0.00000
408 5.4130 0.00000
409 5.4599 0.00000
410 5.5268 0.00000
411 5.6006 0.00000
412 5.6608 0.00000
413 5.7004 0.00000
414 5.7947 0.00000
415 5.8726 0.00000
416 5.9381 0.00000
417 5.9809 0.00000
418 6.0781 0.00000
419 6.1450 0.00000
420 6.1660 0.00000
421 6.2098 0.00000
422 6.2710 0.00000
423 6.3201 0.00000
424 6.3553 0.00000
425 6.3615 0.00000
426 6.4267 0.00000
427 6.5078 0.00000
428 6.5562 0.00000
429 6.5901 0.00000
430 6.6660 0.00000
431 6.6967 0.00000
432 6.7127 0.00000
433 6.7271 0.00000
434 6.7734 0.00000
435 6.7873 0.00000
436 6.8475 0.00000
437 6.8786 0.00000
438 6.9101 0.00000
439 6.9304 0.00000
440 6.9907 0.00000
441 6.9991 0.00000
442 7.0303 0.00000
443 7.0730 0.00000
444 7.1271 0.00000
445 7.1379 0.00000
446 7.1711 0.00000
447 7.1905 0.00000
448 7.2217 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.452 -0.030 -0.314 -0.105 -0.003 -0.070
-4.357 2.232 0.286 0.051 0.241 0.067 0.003 0.046
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.030 0.051 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.314 0.241 0.248 0.207 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3747.27845 107.06542 -2966.11127 -201.38712 2267.33695 1116.53572
Hartree 6031.88585 9683.96412 6537.44916 -321.97827 1159.80222 205.17147
E(xc) -2772.16517 -2774.24253 -2772.00299 0.98013 5.80240 4.88394
Local -10912.68439-18514.69894-12260.97974 550.05770 -3355.81250 -1242.35321
n-local -1259.86645 -1258.38147 -1257.50421 -8.13762 0.02626 -5.18379
augment 137.08950 139.37297 140.85117 -0.37049 2.27176 0.25829
Kinetic 11606.51754 11703.46483 11662.50171 -16.96465 -81.25890 -75.08751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6871955 -17.6412154 -19.9817841 2.1996942 -1.8318053 4.2249143
in kB -13.4918609 -11.5053210 -13.0318028 1.4346057 -1.1946744 2.7554221
external PRESSURE = -12.6763282 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+02 -.133E+02 -.766E+02 0.516E+02 0.144E+02 0.789E+02 -.355E+01 -.114E+01 -.226E+01 -.203E-02 0.871E-03 -.267E-02
-.554E+02 0.702E+02 -.960E+02 0.559E+02 -.708E+02 0.965E+02 -.520E+00 0.656E+00 -.589E+00 0.610E-05 0.876E-03 -.200E-02
-.518E+02 -.255E+02 -.186E+02 0.524E+02 0.265E+02 0.184E+02 -.612E+00 -.106E+01 0.205E+00 -.118E-02 -.162E-04 -.951E-03
-.294E+02 -.335E+01 -.325E+01 0.330E+02 0.419E+01 0.589E+01 -.356E+01 -.847E+00 -.264E+01 -.346E-02 -.471E-03 -.560E-03
-.545E+02 -.763E+02 -.440E+01 0.547E+02 0.797E+02 0.273E+01 -.170E+00 -.339E+01 0.167E+01 0.663E-04 0.259E-02 -.216E-03
-.595E+02 -.811E+01 0.226E+01 0.590E+02 0.859E+01 -.339E+01 0.534E+00 -.489E+00 0.114E+01 0.130E-02 0.251E-03 0.105E-02
-.398E+02 0.109E+03 -.434E+02 0.394E+02 -.110E+03 0.432E+02 0.455E+00 0.108E+01 0.273E+00 0.159E-02 0.120E-02 -.242E-03
-.357E+02 0.149E+03 -.125E+03 0.355E+02 -.152E+03 0.126E+03 0.255E+00 0.294E+01 -.118E+01 0.137E-02 -.625E-03 -.399E-03
-.981E+01 0.694E+02 0.264E+02 0.728E+01 -.702E+02 -.299E+02 0.253E+01 0.784E+00 0.346E+01 0.344E-02 0.114E-02 0.518E-03
-.445E+02 0.226E+02 0.219E+02 0.416E+02 -.245E+02 -.247E+02 0.289E+01 0.194E+01 0.285E+01 0.281E-02 0.623E-04 0.177E-02
-.337E+02 0.229E+02 0.832E+01 0.350E+02 -.203E+02 -.277E+01 -.134E+01 -.252E+01 -.554E+01 0.157E-02 -.119E-02 0.108E-02
-.978E+02 -.438E+02 0.117E+03 0.993E+02 0.445E+02 -.118E+03 -.153E+01 -.698E+00 0.128E+01 0.695E-03 -.116E-02 0.100E-02
-.617E+02 -.902E+02 0.925E+02 0.636E+02 0.916E+02 -.931E+02 -.194E+01 -.145E+01 0.593E+00 -.128E-02 -.789E-03 0.915E-03
0.362E+02 -.343E+01 0.101E+03 -.363E+02 0.205E+00 -.108E+03 0.127E+00 0.324E+01 0.674E+01 0.492E-03 0.567E-03 0.122E-02
0.147E+03 0.609E+02 -.537E+01 -.149E+03 -.615E+02 0.642E+01 0.135E+01 0.624E+00 -.105E+01 0.114E-02 0.130E-03 -.921E-03
0.129E+03 0.997E+02 0.405E+01 -.130E+03 -.101E+03 -.404E+01 0.146E+01 0.907E+00 0.157E-02 0.244E-02 -.119E-03 0.324E-03
-.131E+02 -.722E+02 0.708E+02 0.168E+02 0.788E+02 -.691E+02 -.362E+01 -.654E+01 -.172E+01 -.820E-03 -.271E-02 -.421E-03
-.104E+03 0.103E+02 0.631E+02 0.106E+03 -.119E+02 -.633E+02 -.194E+01 0.160E+01 0.282E+00 0.422E-04 -.262E-02 -.805E-03
-.140E+03 -.166E+02 0.236E+02 0.142E+03 0.162E+02 -.240E+02 -.225E+01 0.420E+00 0.339E+00 -.257E-03 -.563E-04 -.555E-03
-.257E+02 -.255E+01 0.364E+02 0.231E+02 -.281E+01 -.395E+02 0.254E+01 0.537E+01 0.315E+01 0.345E-03 -.164E-02 -.117E-02
0.633E+02 -.844E+02 0.126E+02 -.647E+02 0.852E+02 -.119E+02 0.144E+01 -.843E+00 -.731E+00 0.545E-03 -.121E-02 -.110E-02
0.925E+02 -.605E+02 0.644E+02 -.945E+02 0.606E+02 -.645E+02 0.199E+01 -.676E-01 0.642E-01 0.130E-02 -.234E-02 -.928E-03
-.346E+02 -.166E+02 -.262E+02 0.355E+02 0.201E+02 0.286E+02 -.931E+00 -.353E+01 -.233E+01 0.111E-02 -.357E-03 -.201E-03
-.432E+02 0.293E+02 -.466E+02 0.441E+02 -.293E+02 0.476E+02 -.954E+00 -.304E-01 -.912E+00 0.148E-02 -.189E-02 -.480E-03
0.351E+02 -.470E+02 -.111E+02 -.356E+02 0.481E+02 0.114E+02 0.468E+00 -.110E+01 -.339E+00 -.791E-03 -.220E-03 -.690E-03
-.288E+02 -.310E+02 -.226E+02 0.304E+02 0.340E+02 0.255E+02 -.157E+01 -.295E+01 -.295E+01 0.184E-02 -.824E-03 -.108E-02
0.107E+03 -.649E+02 -.277E+01 -.109E+03 0.667E+02 0.150E+01 0.231E+01 -.179E+01 0.127E+01 -.111E-02 -.257E-03 0.204E-02
0.988E+02 -.196E+02 -.287E+02 -.997E+02 0.196E+02 0.279E+02 0.892E+00 -.133E-02 0.755E+00 -.188E-02 0.762E-03 0.174E-02
0.290E+02 0.531E+02 -.656E+02 -.286E+02 -.543E+02 0.655E+02 -.388E+00 0.125E+01 0.123E+00 -.402E-03 0.401E-03 0.927E-03
-.476E+02 0.837E+02 -.773E+02 0.501E+02 -.859E+02 0.790E+02 -.247E+01 0.214E+01 -.167E+01 0.684E-03 -.257E-03 -.557E-03
0.830E+02 0.261E+02 -.409E+02 -.851E+02 -.290E+02 0.384E+02 0.206E+01 0.297E+01 0.247E+01 -.166E-02 0.865E-03 0.787E-03
0.654E+02 0.179E+02 -.496E+02 -.666E+02 -.216E+02 0.479E+02 0.128E+01 0.372E+01 0.173E+01 -.350E-02 -.342E-03 0.213E-02
0.788E+02 -.555E+02 -.583E+02 -.747E+02 0.610E+02 0.592E+02 -.419E+01 -.547E+01 -.869E+00 -.130E-02 0.208E-02 0.743E-03
0.266E+02 0.602E+02 -.142E+03 -.262E+02 -.615E+02 0.144E+03 -.407E+00 0.135E+01 -.252E+01 0.396E-03 0.531E-04 0.139E-02
-.400E+02 0.547E+02 -.125E+03 0.411E+02 -.552E+02 0.127E+03 -.106E+01 0.466E+00 -.148E+01 -.439E-04 0.162E-02 -.842E-03
0.709E+02 0.119E+02 -.247E+01 -.763E+02 -.166E+02 0.223E+01 0.540E+01 0.468E+01 0.252E+00 0.543E-03 0.116E-02 0.145E-02
0.117E+03 -.868E+02 0.777E+02 -.117E+03 0.894E+02 -.799E+02 0.636E+00 -.260E+01 0.215E+01 -.615E-03 0.154E-02 0.275E-02
0.135E+03 -.806E+02 0.658E+02 -.136E+03 0.816E+02 -.679E+02 0.108E+01 -.963E+00 0.205E+01 -.208E-02 0.269E-03 0.329E-02
-.425E+02 -.855E+01 -.546E+02 0.442E+02 0.108E+02 0.610E+02 -.171E+01 -.224E+01 -.639E+01 -.942E-04 0.913E-03 -.109E-02
-.163E+03 0.332E+01 0.279E+01 0.165E+03 -.397E+01 -.394E+01 -.203E+01 0.648E+00 0.114E+01 -.213E-03 0.175E-02 -.131E-02
-.189E+03 -.178E+02 -.244E+02 0.191E+03 0.174E+02 0.245E+02 -.218E+01 0.382E+00 -.117E+00 0.565E-03 0.195E-02 0.138E-02
-.769E+02 -.296E+02 0.197E+02 0.762E+02 0.286E+02 -.262E+02 0.706E+00 0.980E+00 0.650E+01 0.666E-03 0.656E-03 -.968E-03
0.808E+02 -.506E+02 -.402E+02 -.822E+02 0.511E+02 0.409E+02 0.142E+01 -.496E+00 -.646E+00 0.192E-02 0.163E-03 0.810E-04
0.129E+03 -.100E+02 -.153E+02 -.132E+03 0.102E+02 0.150E+02 0.212E+01 -.237E+00 0.308E+00 0.269E-02 0.238E-03 -.130E-02
-.294E+02 -.785E+01 -.354E+02 0.292E+02 0.985E+01 0.393E+02 0.252E+00 -.198E+01 -.389E+01 0.160E-02 0.296E-03 0.375E-04
0.485E+02 0.300E+02 0.845E+01 -.494E+02 -.303E+02 -.745E+01 0.833E+00 0.286E+00 -.983E+00 -.185E-02 0.203E-03 -.443E-03
-.521E+02 -.607E+02 0.580E+02 0.528E+02 0.616E+02 -.576E+02 -.626E+00 -.977E+00 -.464E+00 -.523E-03 0.203E-02 -.171E-02
-.406E+02 -.478E+02 0.124E+02 0.398E+02 0.484E+02 -.829E+01 0.755E+00 -.682E+00 -.408E+01 -.129E-02 0.102E-03 -.231E-03
-.103E+03 -.786E+02 0.988E+02 0.105E+03 0.804E+02 -.989E+02 -.243E+01 -.185E+01 0.132E+00 -.303E-02 0.148E-02 -.128E-02
-.200E+02 -.173E+02 0.918E+02 0.208E+02 0.173E+02 -.924E+02 -.783E+00 0.860E-01 0.614E+00 -.188E-02 0.239E-02 -.811E-04
0.114E+03 0.454E+02 0.795E+02 -.114E+03 -.461E+02 -.798E+02 0.902E+00 0.694E+00 0.318E+00 -.179E-02 0.158E-02 -.102E-04
0.139E+03 0.834E+02 0.268E+02 -.141E+03 -.856E+02 -.265E+02 0.258E+01 0.225E+01 -.258E+00 -.531E-04 0.117E-02 -.132E-02
0.744E+02 0.296E+02 0.627E+02 -.732E+02 -.308E+02 -.663E+02 -.122E+01 0.116E+01 0.360E+01 0.339E-03 -.498E-03 0.567E-03
-.182E+02 -.445E+02 0.121E+02 0.173E+02 0.479E+02 -.167E+02 0.100E+01 -.339E+01 0.451E+01 0.864E-03 -.174E-03 0.683E-03
0.379E+02 -.162E+02 -.689E+02 -.396E+02 0.179E+02 0.746E+02 0.173E+01 -.174E+01 -.572E+01 0.172E-03 -.150E-02 0.345E-03
0.161E+03 0.212E+02 0.537E+01 -.164E+03 -.219E+02 -.691E+01 0.245E+01 0.733E+00 0.151E+01 0.766E-03 -.227E-02 -.772E-03
0.157E+03 0.155E+02 -.278E+02 -.159E+03 -.161E+02 0.276E+02 0.152E+01 0.602E+00 0.251E+00 0.860E-03 -.139E-02 0.302E-02
-.155E+02 -.381E+02 -.261E+02 0.173E+02 0.363E+02 0.188E+02 -.178E+01 0.181E+01 0.727E+01 -.219E-03 -.177E-02 0.267E-02
-.151E+03 -.866E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.172E+01 -.714E+00 -.869E+00 0.785E-03 -.177E-02 0.112E-02
-.144E+03 -.396E+02 -.995E+02 0.147E+03 0.393E+02 0.999E+02 -.227E+01 0.278E+00 -.340E+00 0.919E-03 -.163E-02 -.591E-03
0.278E+01 -.253E+02 -.156E+02 -.880E+01 0.287E+02 0.180E+02 0.601E+01 -.344E+01 -.243E+01 0.199E-02 -.161E-02 -.694E-03
0.370E+02 -.370E+02 0.105E+03 -.374E+02 0.376E+02 -.107E+03 0.455E+00 -.537E+00 0.262E+01 0.156E-02 -.713E-03 -.469E-03
0.971E+02 -.620E+02 0.128E+03 -.980E+02 0.629E+02 -.129E+03 0.887E+00 -.927E+00 0.111E+01 0.950E-03 -.352E-04 -.211E-03
0.312E+02 0.404E+02 0.476E+02 -.276E+02 -.443E+02 -.506E+02 -.366E+01 0.387E+01 0.305E+01 0.508E-03 -.195E-03 0.309E-03
-.168E+02 0.502E+02 -.115E+03 0.168E+02 -.500E+02 0.116E+03 0.502E-01 -.213E+00 -.940E+00 0.658E-03 -.307E-03 0.820E-03
-.756E+02 0.541E+02 -.952E+02 0.766E+02 -.549E+02 0.963E+02 -.964E+00 0.789E+00 -.114E+01 0.155E-02 -.133E-02 0.160E-03
0.559E+02 -.163E+01 0.401E+02 -.576E+02 0.432E+01 -.373E+02 0.167E+01 -.270E+01 -.281E+01 -.173E-02 0.158E-02 0.421E-03
0.829E+02 0.515E+02 0.435E+02 -.840E+02 -.521E+02 -.431E+02 0.110E+01 0.550E+00 -.403E+00 0.835E-04 0.364E-03 -.185E-02
-.303E+02 -.230E+02 0.198E+02 0.304E+02 0.239E+02 -.191E+02 -.164E+00 -.960E+00 -.675E+00 0.186E-03 0.713E-03 -.180E-02
0.394E+02 -.100E+02 0.205E+02 -.418E+02 0.118E+02 -.174E+02 0.245E+01 -.175E+01 -.305E+01 -.140E-02 0.718E-03 -.157E-02
-.117E+03 -.447E+02 -.469E+01 0.120E+03 0.468E+02 0.463E+01 -.265E+01 -.211E+01 0.733E-01 -.168E-04 0.101E-02 0.131E-02
-.800E+02 0.189E+02 -.191E+02 0.811E+02 -.186E+02 0.187E+02 -.107E+01 -.262E+00 0.344E+00 0.234E-02 0.136E-02 0.194E-02
0.578E+02 0.927E+02 0.415E+00 -.584E+02 -.935E+02 -.115E+01 0.567E+00 0.762E+00 0.744E+00 0.156E-02 0.556E-03 0.122E-02
0.139E+03 0.972E+02 0.388E+02 -.141E+03 -.990E+02 -.390E+02 0.239E+01 0.177E+01 0.190E+00 0.104E-02 0.931E-03 -.313E-03
-.734E+01 0.754E+02 0.272E+01 0.980E+01 -.776E+02 -.541E+01 -.248E+01 0.224E+01 0.268E+01 0.255E-02 0.150E-02 0.829E-03
-.531E+02 0.453E+02 -.429E+02 0.543E+02 -.482E+02 0.400E+02 -.120E+01 0.288E+01 0.293E+01 0.279E-02 -.633E-03 0.951E-03
-.184E+02 0.116E+01 -.744E+02 0.154E+02 0.416E+01 0.765E+02 0.301E+01 -.532E+01 -.209E+01 0.215E-02 -.206E-03 0.247E-02
0.772E+02 0.657E+02 0.535E+02 -.789E+02 -.673E+02 -.549E+02 0.178E+01 0.163E+01 0.147E+01 0.250E-03 -.412E-03 0.313E-02
0.716E+02 0.625E+02 0.151E+02 -.736E+02 -.633E+02 -.155E+02 0.207E+01 0.805E+00 0.334E+00 0.965E-03 0.129E-02 0.412E-02
-.751E+02 0.329E+02 -.641E+02 0.784E+02 -.395E+02 0.627E+02 -.331E+01 0.656E+01 0.133E+01 -.624E-03 0.108E-02 0.153E-02
-.144E+03 -.664E+02 -.144E+03 0.146E+03 0.676E+02 0.145E+03 -.171E+01 -.119E+01 -.880E+00 0.212E-02 0.430E-03 0.254E-02
-.154E+03 -.244E+02 -.147E+03 0.157E+03 0.245E+02 0.148E+03 -.255E+01 -.107E+00 -.147E+01 0.176E-02 -.814E-03 0.242E-02
-.480E+02 -.555E+02 0.339E+02 0.450E+02 0.553E+02 -.378E+02 0.297E+01 0.102E+00 0.389E+01 -.966E-03 0.128E-02 0.604E-03
0.112E+01 -.707E+02 -.454E+02 -.459E+00 0.719E+02 0.474E+02 -.680E+00 -.122E+01 -.198E+01 -.115E-02 -.208E-03 -.722E-03
0.118E+03 0.230E+01 0.137E+02 -.120E+03 -.341E+01 -.130E+02 0.201E+01 0.111E+01 -.744E+00 0.270E-02 -.243E-03 0.310E-03
-.217E+02 0.831E+01 0.830E+02 0.254E+02 -.118E+02 -.794E+02 -.369E+01 0.348E+01 -.362E+01 0.130E-02 -.151E-03 0.274E-03
-.847E+02 -.707E+02 0.156E+03 0.863E+02 0.713E+02 -.158E+03 -.160E+01 -.618E+00 0.142E+01 -.290E-02 0.107E-02 -.757E-03
-.136E+03 -.556E+02 0.691E+02 0.139E+03 0.554E+02 -.692E+02 -.313E+01 0.189E+00 0.130E+00 -.549E-03 0.107E-02 0.338E-02
0.411E+02 -.240E+02 0.554E+02 -.417E+02 0.284E+02 -.579E+02 0.596E+00 -.440E+01 0.248E+01 -.330E-02 -.867E-03 -.107E-02
0.102E+02 -.262E+02 -.196E+02 -.109E+02 0.277E+02 0.196E+02 0.701E+00 -.150E+01 0.393E-01 -.147E-03 -.802E-03 0.222E-03
-.760E+02 0.720E+01 0.111E+03 0.760E+02 -.632E+01 -.112E+03 -.739E-01 -.890E+00 0.138E+01 0.695E-03 -.883E-03 -.573E-03
-.158E+02 -.260E+02 0.961E+02 0.135E+02 0.301E+02 -.977E+02 0.233E+01 -.400E+01 0.158E+01 -.549E-03 -.414E-03 -.624E-04
-.132E+03 0.539E+02 0.166E+03 0.133E+03 -.545E+02 -.169E+03 -.900E+00 0.600E+00 0.296E+01 0.239E-02 0.425E-03 -.574E-03
-.104E+03 0.535E+02 0.797E+02 0.104E+03 -.543E+02 -.804E+02 -.512E+00 0.740E+00 0.712E+00 0.255E-02 0.131E-02 -.994E-04
-.438E+02 -.323E+01 -.803E+02 0.440E+02 0.292E+01 0.812E+02 -.202E+00 0.314E+00 -.837E+00 0.294E-02 0.103E-02 0.286E-03
0.247E+02 -.377E+02 -.135E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.881E+00 -.266E+01 0.158E-02 0.776E-03 0.514E-03
-.174E+02 0.205E+02 -.451E+02 0.197E+02 -.241E+02 0.463E+02 -.224E+01 0.361E+01 -.110E+01 0.193E-02 0.107E-02 -.527E-03
-.276E+02 0.706E+02 0.359E+02 0.302E+02 -.736E+02 -.335E+02 -.252E+01 0.304E+01 -.236E+01 0.892E-03 -.439E-03 -.563E-03
0.402E+02 -.331E+02 0.618E+02 -.434E+02 0.380E+02 -.641E+02 0.317E+01 -.489E+01 0.234E+01 -.440E-04 0.699E-03 -.861E-03
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.602E+00 0.164E+01 0.111E+01 0.633E-04 -.241E-03 -.121E-02
0.833E+02 0.478E+02 0.161E+03 -.842E+02 -.486E+02 -.162E+03 0.987E+00 0.838E+00 0.172E+01 -.504E-03 -.216E-03 -.835E-03
0.184E+02 0.142E+02 0.304E+02 -.141E+02 -.197E+02 -.290E+02 -.432E+01 0.549E+01 -.134E+01 -.540E-03 0.715E-04 -.510E-03
-.902E+01 -.110E+03 -.658E+02 0.933E+01 0.112E+03 0.670E+02 -.307E+00 -.190E+01 -.125E+01 -.183E-03 0.356E-03 -.325E-03
-.451E+02 -.957E+02 -.715E+02 0.460E+02 0.963E+02 0.729E+02 -.910E+00 -.685E+00 -.135E+01 0.596E-03 -.548E-03 -.132E-02
0.631E+02 -.368E+01 0.321E+02 -.672E+02 0.561E+01 -.385E+02 0.406E+01 -.194E+01 0.648E+01 -.415E-03 0.374E-03 -.473E-03
0.113E+03 -.475E+02 -.872E+02 -.114E+03 0.485E+02 0.891E+02 0.188E+01 -.989E+00 -.189E+01 -.166E-02 -.209E-03 -.877E-03
0.109E+03 -.733E+02 -.421E+02 -.110E+03 0.740E+02 0.418E+02 0.978E+00 -.691E+00 0.327E+00 -.148E-02 0.815E-04 -.131E-02
0.455E+02 -.438E+02 0.305E+02 -.467E+02 0.446E+02 -.323E+02 0.127E+01 -.842E+00 0.175E+01 -.102E-03 0.124E-02 -.601E-03
-.277E+02 0.443E+02 0.588E+02 0.274E+02 -.441E+02 -.599E+02 0.310E+00 -.216E+00 0.110E+01 -.741E-03 0.174E-02 -.651E-03
-.617E+02 0.710E+02 0.539E+02 0.627E+02 -.714E+02 -.552E+02 -.106E+01 0.452E+00 0.123E+01 -.129E-02 0.170E-02 0.647E-03
0.109E+03 0.531E+01 0.641E+02 -.114E+03 -.514E+01 -.656E+02 0.488E+01 -.172E+00 0.153E+01 -.265E-02 0.210E-02 -.284E-02
-.130E+03 0.352E+02 -.896E+01 0.139E+03 -.364E+02 0.790E+01 -.829E+01 0.117E+01 0.106E+01 0.325E-02 -.802E-03 -.657E-03
-.402E+02 0.383E+02 0.495E+02 0.419E+02 -.400E+02 -.526E+02 -.173E+01 0.163E+01 0.302E+01 0.207E-02 -.284E-03 -.101E-02
0.824E+02 -.721E+02 -.120E+03 -.835E+02 0.746E+02 0.124E+03 0.107E+01 -.250E+01 -.468E+01 -.384E-02 0.301E-03 0.325E-02
-.973E+02 -.136E+02 0.724E+02 0.101E+03 0.125E+02 -.747E+02 -.354E+01 0.110E+01 0.233E+01 0.120E-02 0.848E-03 0.183E-02
0.702E+02 0.162E+01 -.742E+02 -.686E+02 -.306E+01 0.763E+02 -.163E+01 0.143E+01 -.202E+01 -.636E-03 -.102E-02 0.353E-03
0.312E+02 0.626E+02 0.116E+03 -.329E+02 -.644E+02 -.120E+03 0.168E+01 0.179E+01 0.348E+01 -.275E-03 0.119E-02 -.425E-03
-.372E+00 0.217E+02 -.135E+03 0.746E+00 -.222E+02 0.141E+03 -.396E+00 0.468E+00 -.539E+01 0.449E-02 0.306E-03 0.197E-02
0.888E+01 0.877E+02 0.824E+02 -.117E+02 -.944E+02 -.846E+02 0.280E+01 0.665E+01 0.226E+01 -.245E-02 -.198E-02 -.204E-02
0.652E+02 -.290E+02 0.680E+02 -.662E+02 0.296E+02 -.698E+02 0.102E+01 -.679E+00 0.179E+01 0.164E-02 -.168E-02 0.739E-04
0.134E+03 0.947E+01 0.200E+02 -.158E+03 -.247E+02 0.101E+02 0.245E+02 0.152E+02 -.301E+02 -.180E-02 -.730E-02 0.152E-02
0.658E+02 0.173E+03 -.169E+03 -.855E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.899E-02 -.540E-03 -.950E-02
0.709E+02 -.186E+03 0.238E+03 -.812E+02 0.228E+03 -.273E+03 0.104E+02 -.413E+02 0.350E+02 -.144E-01 0.155E-02 -.212E-02
-.282E+02 0.285E+03 -.141E+03 0.372E+02 -.329E+03 0.176E+03 -.907E+01 0.434E+02 -.344E+02 0.956E-02 0.143E-02 -.337E-02
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.287E+02 -.140E+02 -.534E+02 0.744E+01 0.896E-02 -.270E-02 0.726E-02
-.643E+02 -.236E+02 0.106E+03 0.844E+02 0.357E+02 -.144E+03 -.201E+02 -.121E+02 0.375E+02 0.272E-02 0.469E-02 -.317E-02
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.573E-02 -.810E-02 0.148E-02
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.809E+02 -.211E+03 0.382E+02 -.167E+02 0.361E+02 0.408E-02 -.490E-02 -.116E-01
-.117E+03 0.834E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.421E+02 0.178E+02 -.324E+02 0.360E-02 0.106E-02 0.728E-02
0.181E+03 -.204E+03 -.984E+02 -.214E+03 0.248E+03 0.892E+02 0.328E+02 -.442E+02 0.916E+01 -.217E-01 -.124E-02 0.475E-02
-.156E+03 -.255E+02 -.143E+03 0.187E+03 0.178E+02 0.170E+03 -.311E+02 0.767E+01 -.279E+02 0.853E-02 -.778E-02 0.226E-02
-.217E+02 0.217E+03 0.109E+02 -.507E+01 -.263E+03 -.210E+02 0.268E+02 0.460E+02 0.101E+02 0.464E-02 -.100E-01 0.569E-03
-.248E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.225E+02 0.204E-02 0.689E-02 -.372E-02
0.347E+03 0.131E+03 0.869E+01 -.397E+03 -.151E+03 0.100E+01 0.501E+02 0.200E+02 -.970E+01 0.656E-02 -.196E-02 0.328E-02
-.255E+03 -.986E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.315E+02 -.359E+01 -.409E+02 -.539E-02 0.968E-02 0.846E-02
-.212E+03 -.569E+02 -.193E+03 0.233E+03 0.832E+02 0.218E+03 -.209E+02 -.263E+02 -.248E+02 0.229E-02 0.106E-01 -.259E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.336E+02 0.443E+02 0.132E+02 -.549E-02 0.100E-01 0.685E-02
-.112E+03 -.677E+02 0.194E+03 0.156E+03 0.931E+02 -.213E+03 -.440E+02 -.254E+02 0.198E+02 -.699E-02 -.211E-02 -.955E-02
0.219E+03 0.160E+03 0.161E+02 -.269E+03 -.178E+03 -.694E+01 0.506E+02 0.188E+02 -.915E+01 0.398E-03 0.827E-02 0.393E-02
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.145E-01 0.117E-02 0.406E-02
0.113E+03 -.963E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.843E+01 -.275E+02 -.331E+02 -.396E-02 0.292E-02 0.224E-02
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.180E+03 0.257E+02 0.106E+02 -.453E+02 -.164E-01 -.388E-02 -.612E-02
-.227E+03 0.105E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.371E+02 0.631E-02 -.497E-02 -.188E-03
0.891E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.663E-02 0.356E-02 -.120E-02
-.119E+02 0.819E+02 0.273E+03 0.190E+02 -.814E+02 -.329E+03 -.709E+01 -.528E+00 0.559E+02 -.920E-03 -.618E-02 0.191E-02
-.106E+02 -.424E+02 0.238E+01 0.108E+02 0.479E+02 -.465E+01 -.222E+00 -.554E+01 0.228E+01 -.142E-03 0.117E-03 0.252E-03
-.434E+01 0.565E+02 -.477E+02 0.382E+01 -.618E+02 0.501E+02 0.520E+00 0.535E+01 -.244E+01 0.130E-03 -.310E-03 -.180E-03
-.423E+02 -.144E+02 0.543E+02 0.457E+02 0.159E+02 -.588E+02 -.340E+01 -.148E+01 0.455E+01 0.135E-03 -.209E-04 0.251E-03
-.246E+02 -.428E+02 0.189E+02 0.284E+02 0.472E+02 -.184E+02 -.383E+01 -.441E+01 -.458E+00 -.493E-03 0.112E-04 0.412E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.218E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 0.420E-04 -.230E-04 -.439E-03
0.566E+02 0.469E+02 -.289E+01 -.605E+02 -.512E+02 0.233E+01 0.394E+01 0.426E+01 0.565E+00 0.399E-03 -.212E-04 -.795E-04
-.351E+02 0.261E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.432E+01 0.180E+01 -.465E-03 -.480E-04 0.107E-03
-.641E+02 -.496E+01 -.110E+01 0.699E+02 0.516E+01 0.163E+01 -.585E+01 -.200E+00 -.529E+00 -.219E-03 -.980E-04 -.176E-03
0.292E+02 -.354E+02 -.112E+02 -.325E+02 0.396E+02 0.135E+02 0.335E+01 -.422E+01 -.225E+01 -.286E-03 -.386E-03 -.260E-03
0.444E+02 0.761E+00 0.176E+02 -.501E+02 -.157E+01 -.176E+02 0.579E+01 0.811E+00 0.212E-01 0.107E-03 -.660E-03 -.342E-03
0.401E+02 -.229E+02 0.234E+01 -.442E+02 0.263E+02 -.488E+01 0.416E+01 -.335E+01 0.253E+01 -.413E-03 -.187E-04 0.280E-03
-.239E+02 0.314E+02 -.248E+02 0.282E+02 -.347E+02 0.273E+02 -.427E+01 0.330E+01 -.250E+01 0.289E-03 -.102E-03 -.125E-03
-.263E+01 0.383E+02 -.613E+02 0.276E+01 -.428E+02 0.653E+02 -.136E+00 0.449E+01 -.398E+01 0.230E-03 0.689E-04 0.206E-03
-.433E+02 0.233E+02 -.559E+02 0.474E+02 -.235E+02 0.600E+02 -.409E+01 0.255E+00 -.415E+01 0.348E-03 0.441E-03 -.173E-03
0.326E+02 -.253E+02 0.333E+02 -.328E+02 0.300E+02 -.371E+02 0.271E+00 -.469E+01 0.371E+01 -.375E-03 0.105E-03 0.436E-03
0.408E+02 -.274E+02 0.349E+02 -.452E+02 0.280E+02 -.388E+02 0.439E+01 -.599E+00 0.392E+01 -.744E-03 -.264E-05 0.510E-03
-.563E+02 0.213E+01 0.157E+02 0.606E+02 -.349E+01 -.194E+02 -.433E+01 0.136E+01 0.370E+01 -.211E-03 0.625E-03 0.413E-03
-.713E+02 -.905E+01 -.119E+02 0.769E+02 0.924E+01 0.136E+02 -.560E+01 -.201E+00 -.166E+01 -.435E-03 0.301E-03 0.298E-03
0.456E+02 -.285E+02 -.236E+02 -.499E+02 0.301E+02 0.272E+02 0.430E+01 -.155E+01 -.358E+01 0.211E-03 -.124E-04 -.982E-05
0.753E+02 -.222E+01 0.936E+01 -.809E+02 0.185E+01 -.110E+02 0.560E+01 0.375E+00 0.167E+01 0.188E-03 0.490E-04 -.207E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.303E+02 -.468E+01 -.361E+01 0.254E+00 -.507E-03 0.269E-03 -.169E-03
0.486E+02 0.327E+02 -.595E+01 -.533E+02 -.363E+02 0.618E+01 0.469E+01 0.360E+01 -.219E+00 0.652E-04 0.155E-05 -.105E-03
0.658E+02 0.177E+02 0.129E+02 -.699E+02 -.199E+02 -.166E+02 0.415E+01 0.218E+01 0.376E+01 0.416E-04 -.617E-04 0.465E-03
0.657E+02 0.126E+02 -.859E+01 -.713E+02 -.128E+02 0.101E+02 0.557E+01 0.252E+00 -.155E+01 0.456E-03 -.138E-03 0.582E-03
-.622E+02 -.321E+02 -.495E+02 0.663E+02 0.338E+02 0.534E+02 -.402E+01 -.166E+01 -.384E+01 0.442E-03 -.416E-03 -.259E-03
-.711E+02 -.839E+01 -.316E+02 0.769E+02 0.815E+01 0.303E+02 -.575E+01 0.242E+00 0.133E+01 -.240E-03 -.194E-03 -.442E-03
0.116E+02 -.704E+01 0.423E+02 -.108E+02 0.735E+01 -.482E+02 -.753E+00 -.310E+00 0.588E+01 0.663E-03 -.250E-03 0.238E-04
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.333E+01 -.173E-04 0.252E-03 -.176E-03
-.181E+01 0.146E+02 -.596E+02 0.135E+01 -.144E+02 0.652E+02 0.456E+00 -.220E+00 -.569E+01 0.223E-03 0.635E-05 0.127E-04
-.375E+02 0.288E+02 -.385E+02 0.414E+02 -.315E+02 0.417E+02 -.399E+01 0.266E+01 -.320E+01 0.242E-03 -.198E-03 -.257E-03
-.406E+02 -.253E+02 -.976E+01 0.453E+02 0.289E+02 0.986E+01 -.473E+01 -.359E+01 -.106E+00 -.163E-03 -.101E-03 0.225E-03
0.557E+02 0.323E+02 0.183E+02 -.605E+02 -.357E+02 -.185E+02 0.485E+01 0.338E+01 0.115E+00 -.153E-03 0.292E-03 0.740E-04
0.414E+02 0.312E+02 0.386E+02 -.446E+02 -.357E+02 -.410E+02 0.321E+01 0.445E+01 0.242E+01 -.179E-03 0.843E-04 0.345E-03
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.297E+02 -.121E+02 0.589E+01 0.462E-01 0.825E+00 -.361E-03 0.566E-03 0.940E-03
-.455E+02 -.332E+02 -.476E+02 0.483E+02 0.375E+02 0.504E+02 -.281E+01 -.426E+01 -.279E+01 0.530E-03 -.397E-03 0.194E-03
-.680E+02 -.699E+01 -.524E+02 0.737E+02 0.633E+01 0.540E+02 -.575E+01 0.652E+00 -.156E+01 0.253E-03 -.384E-03 0.204E-03
0.636E+01 -.260E+02 -.576E+02 -.806E+01 0.277E+02 0.628E+02 0.170E+01 -.165E+01 -.517E+01 -.199E-03 -.154E-03 0.915E-04
0.734E+02 0.116E+02 -.633E-01 -.791E+02 -.124E+02 0.120E+01 0.573E+01 0.808E+00 -.114E+01 -.247E-03 -.620E-04 -.894E-04
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.152E+01 -.249E+01 0.515E+01 -.131E-03 -.117E-03 -.211E-03
-.418E+02 -.184E+02 0.143E+02 0.476E+02 0.195E+02 -.153E+02 -.577E+01 -.110E+01 0.982E+00 -.225E-03 0.237E-03 0.572E-03
-.409E+02 0.216E+02 0.633E+02 0.432E+02 -.229E+02 -.686E+02 -.234E+01 0.134E+01 0.524E+01 0.459E-03 -.566E-04 0.191E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.249E-03 0.172E-03 0.117E-03
0.229E+02 0.498E+02 0.549E+02 -.230E+02 -.548E+02 -.579E+02 0.616E-01 0.503E+01 0.301E+01 -.124E-03 -.140E-04 -.369E-03
0.380E+02 0.216E+02 0.615E+02 -.416E+02 -.223E+02 -.661E+02 0.352E+01 0.638E+00 0.463E+01 -.250E-03 -.490E-04 -.936E-04
-.216E+00 -.461E+02 -.371E+02 0.114E+00 0.512E+02 0.401E+02 0.102E+00 -.506E+01 -.294E+01 -.437E-04 -.483E-04 -.117E-04
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.335E+01 -.509E+00 -.476E+01 0.282E-03 -.164E-03 -.164E-03
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.209E+01 -.136E+01 -.533E+01 -.919E-03 -.376E-04 -.514E-03
0.442E+02 -.293E+02 -.178E+02 -.490E+02 0.323E+02 0.183E+02 0.483E+01 -.309E+01 -.435E+00 -.123E-03 -.388E-03 -.685E-03
-.145E+02 0.258E+02 0.249E+02 0.167E+02 -.273E+02 -.300E+02 -.221E+01 0.149E+01 0.507E+01 0.948E-05 0.321E-04 -.987E-04
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.385E+02 -.214E+02 -.495E+01 0.290E+01 0.478E+00 0.203E-03 -.706E-04 0.969E-04
0.565E+02 0.248E+01 0.317E+02 -.621E+02 -.433E+01 -.360E+02 0.560E+01 0.184E+01 0.431E+01 0.787E-04 0.588E-03 0.228E-03
0.974E+01 -.183E+02 0.179E+02 -.127E+02 0.202E+02 -.228E+02 0.291E+01 -.182E+01 0.485E+01 0.175E-03 0.136E-03 0.750E-04
-----------------------------------------------------------------------------------------------
0.853E+01 0.474E+01 0.607E+02 0.121E-11 0.750E-12 -.133E-11 -.857E+01 -.479E+01 -.606E+02 0.284E-01 0.141E-01 0.219E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66917 5.99239 11.87354 -0.002145 -0.002062 0.001151
0.29909 6.68892 12.47036 0.001597 0.006475 -0.005013
0.38701 7.96354 11.89182 -0.001184 -0.008113 0.000151
12.84458 8.07996 10.86162 -0.002197 -0.002396 -0.001980
1.31260 8.90563 12.32533 0.003101 0.000562 0.000841
2.12701 8.48813 13.37159 0.010186 -0.004767 0.015865
2.05262 7.20469 0.46121 0.005677 0.004379 0.004918
1.14244 6.25315 0.01622 0.005691 0.001886 0.008144
2.90737 7.17236 1.67622 -0.004060 0.000776 0.000625
3.02502 9.31669 0.74104 -0.004628 0.004519 -0.007324
3.67478 9.06756 3.10746 -0.011463 -0.007949 0.000535
4.61198 10.08926 3.24916 -0.003602 -0.003844 -0.001483
4.69877 10.80027 4.44770 0.007941 0.001982 -0.010968
3.84362 10.46919 5.49678 0.001342 0.009839 -0.000547
2.91191 9.43147 5.36339 0.003539 0.007579 -0.001954
2.82801 8.73131 4.17324 0.000084 0.014428 0.016662
4.49066 12.27166 7.01707 -0.010395 0.007486 -0.014280
5.87902 12.37310 7.04801 0.007993 -0.008232 0.000766
6.46141 0.03104 7.62251 0.008290 0.015044 0.011721
5.65216 1.03903 8.15012 0.003235 0.009746 0.005847
4.25907 0.94575 8.07384 0.002281 -0.001346 -0.000639
3.68403 13.29525 7.50303 0.006939 -0.008069 0.000164
7.21428 2.06233 9.84214 -0.008814 0.015759 0.000066
7.33439 3.43231 10.41436 0.008268 0.003164 0.009703
6.37308 4.24695 9.80832 -0.007580 0.000932 -0.004860
5.68213 3.45019 8.77118 -0.000552 0.006984 0.008850
6.16978 5.57788 10.16221 0.010037 0.000003 0.003405
7.04720 6.06101 11.12572 -0.012399 -0.001661 -0.013519
8.02764 5.25349 11.70785 0.003475 -0.000542 0.001422
8.19655 3.90880 11.39635 -0.008762 -0.001079 -0.003527
8.88414 6.10625 12.55975 -0.004413 -0.001531 -0.014586
7.24316 7.45466 11.61032 0.021696 -0.015731 -0.003655
9.31080 8.56379 12.55262 -0.007554 -0.001580 -0.008931
10.31552 8.50240 0.05412 0.007314 0.011997 -0.004556
11.30766 9.47357 0.08260 -0.002806 -0.000477 -0.008002
11.27992 10.52916 12.64554 0.003546 0.000309 0.016750
10.24238 10.63628 11.71940 0.010661 -0.002758 -0.006725
9.25979 9.65241 11.66657 0.013665 0.000724 -0.000746
12.64301 11.96925 0.42335 -0.014180 -0.010558 0.004249
0.44517 12.10144 0.79756 0.009098 -0.001426 -0.012913
0.76451 12.50080 2.10141 0.014487 0.000600 0.012551
13.27286 12.80051 2.99497 -0.001385 -0.004991 -0.004626
11.93825 12.77594 2.56610 0.008765 0.002392 0.011311
11.61896 12.34683 1.29433 -0.001327 0.005896 0.001673
12.61885 12.31921 5.28915 0.007941 0.015597 -0.004131
12.67545 13.03293 6.57018 -0.010724 -0.010863 0.012788
0.19360 0.47953 6.50591 0.011742 0.001085 0.001404
0.67532 0.53153 5.08068 -0.002426 0.000447 0.019818
0.61547 1.16823 7.64082 -0.002032 -0.006198 0.010723
13.38479 0.96269 8.79099 0.011829 0.016000 -0.009994
12.21946 0.20150 8.76564 -0.002045 -0.006149 -0.000323
11.85146 12.89247 7.67535 0.009562 0.003589 -0.003216
11.52294 0.31009 10.05936 -0.022284 -0.012382 0.000141
0.04674 1.49053 10.20550 0.028763 0.006874 -0.013222
11.98353 1.47535 12.21843 0.012322 0.003240 -0.003148
10.63265 1.48802 12.61463 0.019008 -0.012441 -0.035230
10.26662 1.93298 0.41265 -0.016497 0.001964 0.009252
11.23606 2.39893 1.30207 -0.002682 0.014201 0.010830
12.58258 2.36493 0.93009 -0.012872 0.003046 0.015414
12.95662 1.89483 13.14489 0.018903 -0.000469 -0.002636
9.83357 3.38927 3.06210 -0.009510 -0.001006 -0.010239
8.88250 4.03103 2.26121 -0.007907 0.007330 0.002106
7.81347 4.70963 2.85379 0.002982 -0.001525 0.004893
7.68307 4.75185 4.24069 -0.012830 0.009875 0.013270
8.62935 4.09294 5.03891 0.014319 -0.006913 -0.014826
9.69220 3.41114 4.45825 0.000743 0.004277 -0.005047
5.44188 5.37534 5.40451 -0.001735 -0.006337 -0.001361
5.16367 6.51733 6.35234 -0.018740 -0.007113 0.008701
6.27290 7.37138 6.34615 -0.003225 -0.005761 -0.004777
7.21961 6.88192 5.32040 0.028681 0.015958 0.004642
6.41696 8.45204 7.21391 -0.012463 0.007957 0.016418
5.34511 8.66068 8.07158 0.017980 0.001409 -0.015836
4.19117 7.87546 8.02803 0.000517 0.002115 0.006066
4.06836 6.77123 7.18026 0.005173 -0.008064 -0.010437
3.18701 8.49938 8.93757 -0.013322 -0.004936 -0.007739
5.14407 9.76080 9.04730 -0.012265 -0.023869 -0.018575
3.07612 10.79052 10.01183 0.001309 0.000300 0.001929
1.71125 10.94192 9.74173 -0.002854 -0.002135 -0.004508
1.04003 12.11046 10.09393 -0.002833 -0.015586 -0.001902
1.74028 13.19213 10.63590 -0.016774 -0.004210 -0.009339
3.07129 12.99838 11.02167 -0.006329 -0.002571 0.000546
3.73110 11.80224 10.73628 0.003548 0.005546 0.004211
1.49517 3.64305 10.05385 -0.004283 -0.010483 -0.025952
0.09474 3.06684 10.20674 -0.015816 -0.016132 0.001507
12.63635 3.59457 9.21903 0.013921 -0.002270 0.007050
13.03340 4.31095 8.14115 -0.010600 -0.013719 0.009605
0.90452 4.53335 7.86226 -0.001030 -0.000759 -0.011365
1.86062 4.18597 8.75349 0.019117 -0.003042 0.021909
11.13993 5.87232 7.93165 0.002505 0.012006 -0.000951
10.92727 6.99756 7.01484 -0.002125 0.004726 -0.000486
11.57359 6.71462 5.80249 -0.002364 -0.006445 0.000138
12.36576 5.47261 5.99073 -0.003211 0.003988 0.005704
11.44540 7.53957 4.68716 -0.006172 0.002618 0.003355
10.68245 8.68363 4.90118 0.003123 0.003086 0.000190
10.15836 9.01420 6.15283 -0.005671 0.000559 -0.001954
10.23860 8.17772 7.25429 0.001044 -0.002216 0.007139
9.37978 10.26197 6.02827 -0.005738 -0.003286 0.019348
10.15007 9.66896 3.92275 -0.009480 0.004410 -0.005003
8.65861 11.69557 4.14625 0.001585 0.000484 0.003658
7.86093 11.58193 3.00299 -0.003230 0.009443 0.001539
7.06420 12.65214 2.59330 0.002926 -0.003414 0.002868
7.06570 0.36927 3.33940 0.003354 -0.008235 -0.007624
7.90772 0.49612 4.44991 0.001522 0.001269 0.005206
8.70384 12.90732 4.84853 -0.001804 0.002167 -0.002017
5.61141 1.72702 1.94543 0.008441 -0.006589 -0.002178
4.42154 2.45350 2.05200 0.006406 -0.001045 0.006094
3.77817 2.86469 0.88715 -0.004740 0.004202 0.002283
4.30194 2.54699 13.10074 0.004185 -0.007492 0.014719
5.48795 1.81734 13.01858 -0.001343 -0.002071 0.004164
6.16199 1.41425 0.70030 -0.004201 0.002047 -0.001325
12.12974 6.88544 10.95727 0.002540 -0.004776 0.008326
3.40882 8.49083 1.83388 0.000386 0.000617 -0.006184
6.21463 2.14904 8.83740 -0.006105 0.022264 -0.003158
8.44859 7.44453 12.35882 0.002543 -0.003966 0.002670
13.45336 13.01434 4.39379 0.000976 -0.001105 -0.000812
12.34721 1.05395 10.90429 -0.018899 -0.004115 0.001088
6.75591 5.62795 4.90001 -0.009079 0.017132 -0.003138
3.78479 9.66830 9.47682 -0.017114 -0.013185 0.000482
12.11376 5.04281 7.33871 -0.007234 -0.001866 -0.015186
9.35800 10.57905 4.66603 -0.000454 -0.010641 0.006328
3.80847 11.09765 6.71732 -0.007721 -0.000057 0.000039
12.24321 4.87122 12.11966 -0.004943 -0.009905 0.003184
12.60268 8.98565 10.07614 0.001810 0.000598 -0.005749
3.10914 6.24043 2.43969 -0.000679 0.012468 0.007163
3.33254 10.48971 0.59920 0.002215 -0.005965 0.011778
12.31345 11.47040 12.64015 0.005305 0.000497 -0.013281
7.79906 1.04771 10.17923 0.011423 -0.010018 0.013605
4.82252 3.82812 7.98667 -0.001883 -0.006980 -0.000976
9.80421 5.74256 13.27428 0.016455 0.003279 0.012402
6.53154 8.42561 11.40234 -0.005455 0.009113 -0.012341
10.98359 2.77790 2.61382 0.009123 -0.006496 -0.004679
12.00538 11.28862 5.04687 -0.011117 -0.009325 0.000138
1.50641 1.26650 4.58010 0.014650 0.004800 -0.016789
10.41115 13.32099 10.30722 0.011856 0.007722 -0.001841
2.25890 3.71179 11.02316 0.022674 0.001567 -0.006435
1.23324 1.00780 10.84436 -0.012099 0.006654 -0.001056
4.74256 4.42741 5.11266 0.011479 0.018574 0.009553
8.21624 7.44279 4.88502 -0.010558 -0.015138 0.001554
2.04872 8.09647 9.14822 -0.000262 0.007265 0.006395
5.95486 10.60020 9.39180 0.011702 0.007366 -0.005455
6.23424 1.43903 3.14772 -0.000580 0.005029 -0.003174
10.58716 5.66251 9.01013 0.003139 0.011293 0.003698
13.11572 4.90985 5.21284 0.004563 -0.004130 -0.007200
8.82168 10.87724 6.93359 -0.005946 0.000547 -0.006894
10.29337 9.68959 2.71510 0.001603 -0.000056 0.008803
1.35515 9.91308 11.91666 0.001507 -0.008755 0.003772
1.04768 5.26604 0.46964 0.000880 0.004416 0.003905
5.25024 10.35763 2.40965 -0.008630 -0.000375 0.005044
5.41023 11.61832 4.54364 0.005443 0.001127 -0.001858
2.23332 9.21551 6.18918 0.000485 0.001130 -0.000499
2.08530 7.94195 4.05810 0.000064 0.008022 -0.000678
6.52210 11.56682 6.70080 -0.005987 0.012241 0.004749
7.54545 0.08748 7.70962 -0.009537 -0.002110 0.003911
3.63503 1.72853 8.49949 0.007945 -0.008745 -0.001917
2.60634 13.15364 7.49540 -0.005755 0.003113 -0.000746
5.40586 6.19645 9.69344 0.008267 0.000646 -0.002941
8.97540 3.29929 11.85480 0.000097 0.004537 0.006513
10.33823 7.69308 0.77596 -0.006167 0.002153 -0.006940
12.08345 9.42617 0.84477 0.009461 0.003380 0.009182
10.19930 11.48548 11.03995 0.005941 -0.002200 0.000188
8.45658 9.74393 10.93639 0.002349 -0.004920 -0.006789
1.24324 11.84400 0.10042 -0.013636 -0.001627 0.011909
1.80753 12.53593 2.41956 -0.015815 -0.004457 -0.008302
11.14170 13.06860 3.25029 0.005590 -0.002671 -0.016676
10.57936 12.27831 0.97790 -0.004027 -0.001955 -0.003592
1.48033 1.83011 7.61062 -0.007264 -0.013812 -0.002429
10.98626 12.22778 7.70524 -0.001503 -0.000748 0.001963
9.86750 1.11360 11.93639 0.005331 0.005776 0.012005
9.21856 1.89137 0.70713 -0.008694 0.004200 0.000672
13.34102 2.68236 1.64810 -0.010810 -0.001826 -0.007598
0.47742 1.85555 12.89101 -0.015505 0.000033 0.007594
9.01193 4.06989 1.18295 -0.000551 -0.001993 -0.001532
7.09625 5.24186 2.22736 -0.009128 0.004497 0.004930
8.54136 4.13860 6.12696 -0.007984 0.004507 -0.005947
10.44199 2.90897 5.07119 0.007325 -0.003208 0.001709
7.29151 9.10279 7.22484 -0.004617 -0.004399 -0.004241
3.17336 6.15266 7.16045 0.003289 0.006196 0.000941
1.13729 10.13813 9.28666 0.004974 0.016065 0.000556
13.50832 12.13144 9.93481 -0.003132 -0.000185 -0.004744
3.59940 0.33043 11.53796 -0.007530 -0.011270 -0.006281
4.77095 11.68604 11.02978 -0.003110 -0.003432 -0.006856
13.30144 3.36668 11.21671 0.001186 0.001920 -0.006057
11.58012 3.42708 9.42448 -0.006481 0.002624 -0.002013
1.17737 5.01160 6.92091 -0.001851 -0.003811 0.005427
2.91333 4.39975 8.57435 0.014715 -0.002254 -0.010763
11.88140 7.29193 3.71870 -0.003838 -0.002142 0.001274
9.78718 8.42106 8.21653 -0.003907 0.002540 -0.002235
7.83822 10.64414 2.44815 0.003166 -0.000486 0.008515
6.40885 12.53531 1.73145 -0.001196 0.002083 0.000019
7.89458 1.43303 5.00349 0.000066 -0.004566 -0.003833
9.33630 13.00433 5.72873 0.001107 -0.004515 0.003193
4.03299 2.70148 3.04125 0.012334 -0.003824 -0.008830
2.85801 3.44626 0.96557 0.007286 -0.000889 0.005324
5.90679 1.54317 12.04982 -0.004989 -0.002636 0.007038
7.10071 0.86735 0.62144 -0.002302 -0.002450 -0.000212
11.34429 6.63385 10.34894 -0.002030 -0.005021 -0.003910
3.78141 2.87164 12.20154 -0.005901 0.000578 0.004402
-----------------------------------------------------------------------------------
total drift: -0.016575 -0.034616 0.049931
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6109529606 eV
energy without entropy= -1428.6598191631 energy(sigma->0) = -1428.62724169
d Force = 0.9313885E-04[-0.167E-04, 0.203E-03] d Energy = 0.1049624E-03-0.118E-04
d Force =-0.1359276E+01[-0.136E+01,-0.136E+01] d Ewald =-0.1359277E+01 0.695E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2354006E-03 (-0.1029933E-01)
number of electron 691.9999992 magnetization
augmentation part 29.5038090 magnetization
free energy = -0.142861119453E+04 energy without entropy= -0.142866004405E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1826269E-03 (-0.2257042E-03)
number of electron 691.9999992 magnetization
augmentation part 29.5033225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
0.9785
free energy = -0.142861137716E+04 energy without entropy= -0.142866020215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.9848736E-05 (-0.6152934E-05)
number of electron 691.9999992 magnetization
augmentation part 29.5033225 magnetization
free energy = -0.142861136731E+04 energy without entropy= -0.142866020270E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1544 2 -55.2421 3 -55.2597 4 -57.1764 5 -55.1040
6 -55.3074 7 -55.3243 8 -55.2094 9 -57.2460 10 -57.2646
11 -55.3608 12 -54.4447 13 -54.3244 14 -55.8749 15 -54.3794
16 -54.4946 17 -55.6904 18 -54.2713 19 -54.3679 20 -55.4148
21 -54.4208 22 -54.2604 23 -57.4330 24 -55.5434 25 -55.5395
26 -57.4760 27 -55.4439 28 -55.5505 29 -55.5140 30 -55.3642
31 -57.4086 32 -57.4589 33 -55.3341 34 -54.1356 35 -54.0854
36 -55.4469 37 -53.8990 38 -54.1593 39 -55.5918 40 -54.1604
41 -54.3250 42 -55.2713 43 -54.2842 44 -54.1408 45 -57.3181
46 -55.3445 47 -55.4263 48 -57.3117 49 -55.2965 50 -55.4993
51 -55.2663 52 -55.2134 53 -56.9561 54 -57.5130 55 -55.3895
56 -54.2213 57 -54.3087 58 -55.7196 59 -54.1965 60 -54.2901
61 -56.0000 62 -54.4025 63 -54.5802 64 -55.4266 65 -54.6844
66 -54.5276 67 -57.2368 68 -55.4062 69 -55.4048 70 -57.2948
71 -55.2465 72 -55.3514 73 -55.3964 74 -55.3281 75 -57.3371
76 -57.1872 77 -55.3281 78 -54.1883 79 -54.2394 80 -55.7660
81 -54.1525 82 -54.2039 83 -56.4596 84 -55.0434 85 -55.0378
86 -56.0545 87 -55.1944 88 -54.6359 89 -57.8775 90 -55.6098
91 -55.6159 92 -57.7279 93 -55.4247 94 -55.4510 95 -55.4329
96 -55.4112 97 -57.3565 98 -57.3034 99 -55.4620 100 -54.5572
101 -54.4432 102 -55.8754 103 -54.3268 104 -54.5341 105 -55.4769
106 -53.8046 107 -53.8645 108 -53.6710 109 -53.9961 110 -54.0607
111 -70.2803 112 -70.6197 113 -70.9172 114 -70.8787 115 -70.6999
116 -70.5786 117 -70.6101 118 -70.7067 119 -71.1982 120 -70.8052
121 -77.2640 122 -75.8468 123 -75.8204 124 -75.9478 125 -76.0016
126 -76.8721 127 -76.1047 128 -76.1943 129 -76.1495 130 -76.1608
131 -77.3139 132 -76.0962 133 -75.9469 134 -75.5380 135 -75.7611
136 -77.1961 137 -75.8648 138 -76.0284 139 -76.0216 140 -75.8928
141 -77.1385 142 -76.6952 143 -76.4499 144 -76.0704 145 -75.9917
146 -37.9630 147 -38.1130 148 -37.6278 149 -37.6391 150 -37.7584
151 -37.7694 152 -37.4929 153 -37.5129 154 -37.7517 155 -37.6561
156 -38.4126 157 -38.2223 158 -37.2925 159 -37.4223 160 -36.9686
161 -37.2922 162 -37.3488 163 -37.4310 164 -37.5882 165 -37.4525
166 -38.2937 167 -38.1260 168 -37.2555 169 -37.7337 170 -37.4229
171 -37.4468 172 -37.6327 173 -37.7385 174 -38.0415 175 -37.8767
176 -38.1753 177 -38.2669 178 -37.2790 179 -37.6868 180 -37.3810
181 -37.2119 182 -37.8847 183 -38.1186 184 -38.1937 185 -37.7553
186 -38.3359 187 -38.3714 188 -37.7115 189 -37.7532 190 -37.6077
191 -37.8226 192 -36.8976 193 -37.0507 194 -37.3490 195 -37.5870
196 -39.8613 197 -36.8311
E-fermi : -0.4028 XC(G=0): -7.3480 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9894 2.00000
2 -22.6647 2.00000
3 -22.6561 2.00000
4 -22.6265 2.00000
5 -22.6212 2.00000
6 -22.5788 2.00000
7 -22.5568 2.00000
8 -22.5352 2.00000
9 -22.4667 2.00000
10 -22.4459 2.00000
11 -22.4028 2.00000
12 -22.3950 2.00000
13 -22.3557 2.00000
14 -22.2876 2.00000
15 -22.2284 2.00000
16 -22.1054 2.00000
17 -22.0911 2.00000
18 -21.9807 2.00000
19 -21.9348 2.00000
20 -21.8940 2.00000
21 -21.8879 2.00000
22 -21.8684 2.00000
23 -21.8011 2.00000
24 -21.7445 2.00000
25 -21.4926 2.00000
26 -20.2779 2.00000
27 -19.9512 2.00000
28 -19.8882 2.00000
29 -19.8723 2.00000
30 -19.7747 2.00000
31 -19.7364 2.00000
32 -19.7284 2.00000
33 -19.6960 2.00000
34 -19.6525 2.00000
35 -19.3876 2.00000
36 -18.1641 2.00000
37 -18.1025 2.00000
38 -17.9744 2.00000
39 -17.9315 2.00000
40 -17.7524 2.00000
41 -17.2828 2.00000
42 -17.1345 2.00000
43 -17.1162 2.00000
44 -16.9766 2.00000
45 -16.9047 2.00000
46 -16.8465 2.00000
47 -16.7676 2.00000
48 -16.6917 2.00000
49 -16.5933 2.00000
50 -16.4055 2.00000
51 -16.0227 2.00000
52 -15.9560 2.00000
53 -15.8623 2.00000
54 -15.7556 2.00000
55 -15.6231 2.00000
56 -15.3629 2.00000
57 -15.2731 2.00000
58 -15.2511 2.00000
59 -15.0663 2.00000
60 -15.0091 2.00000
61 -14.9901 2.00000
62 -14.7835 2.00000
63 -14.7533 2.00000
64 -14.7238 2.00000
65 -14.4248 2.00000
66 -14.3359 2.00000
67 -14.2954 2.00000
68 -14.2214 2.00000
69 -14.1988 2.00000
70 -14.1770 2.00000
71 -14.0875 2.00000
72 -14.0338 2.00000
73 -13.9915 2.00000
74 -13.9733 2.00000
75 -13.9289 2.00000
76 -13.8713 2.00000
77 -13.7161 2.00000
78 -13.6480 2.00000
79 -13.4946 2.00000
80 -13.3887 2.00000
81 -13.0449 2.00000
82 -12.9227 2.00000
83 -12.8839 2.00000
84 -12.7835 2.00000
85 -12.6643 2.00000
86 -12.5649 2.00000
87 -12.5477 2.00000
88 -12.5074 2.00000
89 -12.4498 2.00000
90 -12.2896 2.00000
91 -12.1726 2.00000
92 -12.0013 2.00000
93 -11.9660 2.00000
94 -11.7415 2.00000
95 -11.7014 2.00000
96 -11.6225 2.00000
97 -11.4625 2.00000
98 -11.4507 2.00000
99 -11.3258 2.00000
100 -11.2098 2.00000
101 -11.1705 2.00000
102 -11.0744 2.00000
103 -11.0425 2.00000
104 -10.9944 2.00000
105 -10.9753 2.00000
106 -10.9002 2.00000
107 -10.8365 2.00000
108 -10.6907 2.00000
109 -10.6513 2.00000
110 -10.5732 2.00000
111 -10.5476 2.00000
112 -10.5317 2.00000
113 -10.4234 2.00000
114 -10.3783 2.00000
115 -10.3365 2.00000
116 -10.2697 2.00000
117 -10.2667 2.00000
118 -10.2028 2.00000
119 -10.1865 2.00000
120 -10.1046 2.00000
121 -10.0565 2.00000
122 -10.0051 2.00000
123 -9.9212 2.00000
124 -9.8024 2.00000
125 -9.7143 2.00000
126 -9.5729 2.00000
127 -9.4747 2.00000
128 -9.4216 2.00000
129 -9.3316 2.00000
130 -9.2212 2.00000
131 -9.1762 2.00000
132 -9.1185 2.00000
133 -9.0969 2.00000
134 -9.0436 2.00000
135 -8.9506 2.00000
136 -8.8615 2.00000
137 -8.8180 2.00000
138 -8.8019 2.00000
139 -8.7903 2.00000
140 -8.7083 2.00000
141 -8.6976 2.00000
142 -8.4682 2.00000
143 -8.4045 2.00000
144 -8.3480 2.00000
145 -8.2849 2.00000
146 -8.1403 2.00000
147 -8.1054 2.00000
148 -8.0792 2.00000
149 -8.0104 2.00000
150 -7.9030 2.00000
151 -7.8611 2.00000
152 -7.8419 2.00000
153 -7.7976 2.00000
154 -7.7850 2.00000
155 -7.7103 2.00000
156 -7.6685 2.00000
157 -7.6245 2.00000
158 -7.5723 2.00000
159 -7.5257 2.00000
160 -7.4225 2.00000
161 -7.3888 2.00000
162 -7.3438 2.00000
163 -7.2959 2.00000
164 -7.2150 2.00000
165 -7.1948 2.00000
166 -7.1587 2.00000
167 -7.1389 2.00000
168 -7.1230 2.00000
169 -7.1147 2.00000
170 -7.0990 2.00000
171 -7.0553 2.00000
172 -7.0325 2.00000
173 -7.0229 2.00000
174 -7.0025 2.00000
175 -6.9622 2.00000
176 -6.9356 2.00000
177 -6.9129 2.00000
178 -6.8895 2.00000
179 -6.8547 2.00000
180 -6.8229 2.00000
181 -6.8125 2.00000
182 -6.7959 2.00000
183 -6.7487 2.00000
184 -6.7408 2.00000
185 -6.6906 2.00000
186 -6.6848 2.00000
187 -6.6606 2.00000
188 -6.6369 2.00000
189 -6.5892 2.00000
190 -6.5725 2.00000
191 -6.5244 2.00000
192 -6.4782 2.00000
193 -6.4592 2.00000
194 -6.4395 2.00000
195 -6.3984 2.00000
196 -6.3806 2.00000
197 -6.3773 2.00000
198 -6.3549 2.00000
199 -6.3351 2.00000
200 -6.2935 2.00000
201 -6.2699 2.00000
202 -6.2280 2.00000
203 -6.1969 2.00000
204 -6.1828 2.00000
205 -6.1457 2.00000
206 -6.1264 2.00000
207 -6.1048 2.00000
208 -6.0984 2.00000
209 -6.0508 2.00000
210 -6.0270 2.00000
211 -6.0054 2.00000
212 -5.9931 2.00000
213 -5.9513 2.00000
214 -5.9442 2.00000
215 -5.9204 2.00000
216 -5.9055 2.00000
217 -5.8912 2.00000
218 -5.8694 2.00000
219 -5.8524 2.00000
220 -5.8261 2.00000
221 -5.7997 2.00000
222 -5.7688 2.00000
223 -5.7571 2.00000
224 -5.7121 2.00000
225 -5.6928 2.00000
226 -5.6817 2.00000
227 -5.6393 2.00000
228 -5.6178 2.00000
229 -5.5762 2.00000
230 -5.5514 2.00000
231 -5.5325 2.00000
232 -5.5201 2.00000
233 -5.5168 2.00000
234 -5.4622 2.00000
235 -5.4502 2.00000
236 -5.3993 2.00000
237 -5.3789 2.00000
238 -5.3578 2.00000
239 -5.3287 2.00000
240 -5.3099 2.00000
241 -5.2849 2.00000
242 -5.2565 2.00000
243 -5.2406 2.00000
244 -5.2109 2.00000
245 -5.1901 2.00000
246 -5.1793 2.00000
247 -5.1182 2.00000
248 -5.1032 2.00000
249 -5.0947 2.00000
250 -5.0783 2.00000
251 -5.0570 2.00000
252 -5.0131 2.00000
253 -4.9799 2.00000
254 -4.9662 2.00000
255 -4.9390 2.00000
256 -4.9186 2.00000
257 -4.8529 2.00000
258 -4.8416 2.00000
259 -4.8177 2.00000
260 -4.7840 2.00000
261 -4.7711 2.00000
262 -4.7381 2.00000
263 -4.6948 2.00000
264 -4.6440 2.00000
265 -4.6295 2.00000
266 -4.5626 2.00000
267 -4.4920 2.00000
268 -4.4004 2.00000
269 -4.3430 2.00000
270 -4.3176 2.00000
271 -4.2937 2.00000
272 -4.1490 2.00000
273 -4.1448 2.00000
274 -4.1122 2.00000
275 -4.0814 2.00000
276 -3.9940 2.00000
277 -3.9928 2.00000
278 -3.8708 2.00000
279 -3.8153 2.00000
280 -3.7142 2.00000
281 -3.6090 2.00000
282 -3.5657 2.00000
283 -3.4518 2.00000
284 -3.4449 2.00000
285 -3.4262 2.00000
286 -3.4075 2.00000
287 -3.2723 2.00000
288 -3.1351 2.00000
289 -3.0653 2.00000
290 -2.9886 2.00000
291 -2.9314 2.00000
292 -2.9049 2.00000
293 -2.8726 2.00000
294 -2.8684 2.00000
295 -2.8494 2.00000
296 -2.8127 2.00000
297 -2.7843 2.00000
298 -2.7563 2.00000
299 -2.7437 2.00000
300 -2.6822 2.00000
301 -2.6372 2.00000
302 -2.6292 2.00000
303 -2.6014 2.00000
304 -2.5633 2.00000
305 -2.5169 2.00000
306 -2.4939 2.00000
307 -2.4752 2.00000
308 -2.3926 2.00000
309 -2.3797 2.00000
310 -2.3734 2.00000
311 -2.3575 2.00000
312 -2.3233 2.00000
313 -2.3006 2.00000
314 -2.2937 2.00000
315 -2.2372 2.00000
316 -2.2233 2.00000
317 -2.1906 2.00000
318 -2.0779 2.00000
319 -1.9919 2.00000
320 -1.9400 2.00000
321 -1.8997 2.00000
322 -1.8637 2.00000
323 -1.8509 2.00000
324 -1.8181 2.00000
325 -1.8075 2.00000
326 -1.7951 2.00000
327 -1.7779 2.00000
328 -1.7473 2.00000
329 -1.6906 2.00000
330 -1.6480 2.00000
331 -1.6430 2.00000
332 -1.5661 2.00000
333 -1.5544 2.00000
334 -1.5084 2.00000
335 -1.4997 2.00000
336 -1.4738 2.00000
337 -1.4572 2.00000
338 -1.4141 2.00000
339 -1.3932 2.00000
340 -1.3191 2.00000
341 -1.2112 2.00000
342 -0.9011 2.00241
343 -0.7283 2.04363
344 -0.6547 2.07057
345 -0.5614 1.97628
346 -0.5393 1.90712
347 0.4903 -0.00000
348 0.5894 -0.00000
349 0.7877 -0.00000
350 0.8440 -0.00000
351 1.0229 -0.00000
352 1.1494 -0.00000
353 1.6041 -0.00000
354 1.6195 -0.00000
355 1.7693 -0.00000
356 1.7937 -0.00000
357 1.8462 -0.00000
358 1.9107 -0.00000
359 1.9258 -0.00000
360 2.1143 -0.00000
361 2.1740 -0.00000
362 2.6810 -0.00000
363 2.9164 -0.00000
364 3.0126 -0.00000
365 3.0240 -0.00000
366 3.0767 -0.00000
367 3.1644 -0.00000
368 3.1901 -0.00000
369 3.2221 -0.00000
370 3.3019 -0.00000
371 3.3145 -0.00000
372 3.3543 -0.00000
373 3.3799 -0.00000
374 3.4744 -0.00000
375 3.5436 -0.00000
376 3.5479 -0.00000
377 3.5855 -0.00000
378 3.6101 -0.00000
379 3.6857 -0.00000
380 3.7737 -0.00000
381 3.8123 -0.00000
382 3.9880 -0.00000
383 4.0716 -0.00000
384 4.1679 -0.00000
385 4.3963 -0.00000
386 4.5614 -0.00000
387 4.5970 -0.00000
388 4.6271 -0.00000
389 4.6500 -0.00000
390 4.6657 -0.00000
391 4.7216 -0.00000
392 4.7570 -0.00000
393 4.7965 -0.00000
394 4.8191 -0.00000
395 4.8671 -0.00000
396 4.9354 0.00000
397 4.9538 0.00000
398 4.9813 0.00000
399 5.0035 0.00000
400 5.0264 0.00000
401 5.0399 0.00000
402 5.0872 0.00000
403 5.1018 0.00000
404 5.1334 0.00000
405 5.2174 0.00000
406 5.2393 0.00000
407 5.3640 0.00000
408 5.4131 0.00000
409 5.4600 0.00000
410 5.5269 0.00000
411 5.6006 0.00000
412 5.6611 0.00000
413 5.7005 0.00000
414 5.7949 0.00000
415 5.8725 0.00000
416 5.9382 0.00000
417 5.9811 0.00000
418 6.0780 0.00000
419 6.1452 0.00000
420 6.1662 0.00000
421 6.2099 0.00000
422 6.2714 0.00000
423 6.3204 0.00000
424 6.3553 0.00000
425 6.3615 0.00000
426 6.4266 0.00000
427 6.5079 0.00000
428 6.5562 0.00000
429 6.5902 0.00000
430 6.6660 0.00000
431 6.6971 0.00000
432 6.7128 0.00000
433 6.7272 0.00000
434 6.7733 0.00000
435 6.7874 0.00000
436 6.8470 0.00000
437 6.8786 0.00000
438 6.9100 0.00000
439 6.9302 0.00000
440 6.9910 0.00000
441 6.9988 0.00000
442 7.0304 0.00000
443 7.0730 0.00000
444 7.1276 0.00000
445 7.1380 0.00000
446 7.1710 0.00000
447 7.1906 0.00000
448 7.2216 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.452 -0.030 -0.314 -0.105 -0.003 -0.070
-4.357 2.232 0.286 0.051 0.240 0.067 0.003 0.046
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.030 0.051 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.314 0.240 0.248 0.207 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3746.27478 107.91752 -2966.44236 -201.38294 2267.32417 1116.09252
Hartree 6032.94470 9684.60538 6537.21970 -321.82815 1159.82139 204.96839
E(xc) -2772.17403 -2774.24931 -2772.00919 0.97934 5.80214 4.88396
Local -10914.80006-18516.12784-12260.41968 549.86142 -3355.83067 -1241.80018
n-local -1259.88728 -1258.38803 -1257.52085 -8.14362 0.02160 -5.18526
augment 137.09304 139.37259 140.85316 -0.36869 2.27278 0.26114
Kinetic 11606.65406 11703.45483 11662.50763 -16.92390 -81.24045 -75.02006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6299614 -17.6004763 -19.9972076 2.1934497 -1.8290488 4.2005036
in kB -13.4545337 -11.4787516 -13.0418617 1.4305331 -1.1928766 2.7395018
external PRESSURE = -12.6583823 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+02 -.132E+02 -.766E+02 0.516E+02 0.143E+02 0.788E+02 -.355E+01 -.114E+01 -.226E+01 -.211E-02 0.668E-03 -.409E-02
-.554E+02 0.702E+02 -.960E+02 0.560E+02 -.709E+02 0.966E+02 -.519E+00 0.655E+00 -.587E+00 -.156E-03 0.486E-03 -.238E-02
-.519E+02 -.255E+02 -.186E+02 0.525E+02 0.265E+02 0.184E+02 -.611E+00 -.106E+01 0.204E+00 -.157E-02 0.173E-02 -.249E-02
-.293E+02 -.330E+01 -.323E+01 0.329E+02 0.414E+01 0.587E+01 -.356E+01 -.845E+00 -.264E+01 -.425E-02 -.108E-04 -.154E-02
-.546E+02 -.763E+02 -.437E+01 0.548E+02 0.797E+02 0.271E+01 -.170E+00 -.339E+01 0.167E+01 -.245E-03 0.244E-02 -.621E-03
-.595E+02 -.805E+01 0.234E+01 0.590E+02 0.854E+01 -.348E+01 0.533E+00 -.486E+00 0.114E+01 -.116E-03 0.543E-03 -.101E-02
-.398E+02 0.109E+03 -.434E+02 0.394E+02 -.110E+03 0.431E+02 0.453E+00 0.108E+01 0.272E+00 0.109E-02 0.132E-02 -.147E-02
-.357E+02 0.149E+03 -.125E+03 0.355E+02 -.152E+03 0.126E+03 0.255E+00 0.294E+01 -.118E+01 0.984E-03 0.133E-03 -.178E-02
-.989E+01 0.694E+02 0.263E+02 0.736E+01 -.702E+02 -.298E+02 0.253E+01 0.783E+00 0.346E+01 0.359E-02 0.107E-02 -.129E-03
-.446E+02 0.226E+02 0.218E+02 0.417E+02 -.246E+02 -.247E+02 0.289E+01 0.194E+01 0.286E+01 0.249E-02 0.178E-03 0.103E-02
-.337E+02 0.228E+02 0.827E+01 0.350E+02 -.203E+02 -.272E+01 -.133E+01 -.252E+01 -.554E+01 0.157E-02 -.161E-02 0.173E-02
-.978E+02 -.438E+02 0.117E+03 0.993E+02 0.445E+02 -.118E+03 -.153E+01 -.697E+00 0.128E+01 0.443E-03 -.225E-02 0.155E-02
-.617E+02 -.901E+02 0.925E+02 0.636E+02 0.916E+02 -.931E+02 -.195E+01 -.145E+01 0.598E+00 -.188E-02 -.149E-02 0.232E-02
0.361E+02 -.344E+01 0.101E+03 -.362E+02 0.213E+00 -.108E+03 0.126E+00 0.324E+01 0.674E+01 0.108E-02 0.991E-04 0.147E-02
0.147E+03 0.609E+02 -.538E+01 -.149E+03 -.615E+02 0.643E+01 0.135E+01 0.623E+00 -.105E+01 0.901E-03 -.477E-03 0.932E-03
0.129E+03 0.997E+02 0.405E+01 -.130E+03 -.101E+03 -.404E+01 0.147E+01 0.906E+00 -.444E-02 0.249E-02 -.171E-02 0.934E-04
-.132E+02 -.723E+02 0.709E+02 0.168E+02 0.789E+02 -.692E+02 -.362E+01 -.654E+01 -.172E+01 -.770E-04 -.245E-02 0.539E-03
-.104E+03 0.103E+02 0.630E+02 0.106E+03 -.119E+02 -.633E+02 -.194E+01 0.161E+01 0.280E+00 -.167E-02 0.871E-04 -.218E-03
-.140E+03 -.166E+02 0.236E+02 0.142E+03 0.162E+02 -.240E+02 -.226E+01 0.418E+00 0.338E+00 -.292E-02 -.124E-03 -.199E-02
-.257E+02 -.249E+01 0.364E+02 0.231E+02 -.287E+01 -.395E+02 0.254E+01 0.537E+01 0.314E+01 -.727E-03 -.104E-02 -.148E-02
0.632E+02 -.844E+02 0.126E+02 -.647E+02 0.852E+02 -.119E+02 0.144E+01 -.845E+00 -.731E+00 0.284E-03 -.157E-02 -.140E-02
0.925E+02 -.605E+02 0.644E+02 -.945E+02 0.606E+02 -.644E+02 0.199E+01 -.629E-01 0.618E-01 -.453E-04 -.100E-02 0.308E-03
-.346E+02 -.165E+02 -.263E+02 0.355E+02 0.201E+02 0.286E+02 -.928E+00 -.353E+01 -.233E+01 0.956E-03 -.499E-03 -.172E-02
-.432E+02 0.293E+02 -.467E+02 0.441E+02 -.293E+02 0.476E+02 -.956E+00 -.308E-01 -.914E+00 0.785E-03 -.106E-02 -.238E-02
0.351E+02 -.470E+02 -.111E+02 -.356E+02 0.481E+02 0.115E+02 0.469E+00 -.110E+01 -.337E+00 0.426E-03 -.122E-03 -.507E-03
-.288E+02 -.311E+02 -.226E+02 0.304E+02 0.340E+02 0.255E+02 -.158E+01 -.295E+01 -.295E+01 0.178E-02 -.165E-03 -.221E-02
0.107E+03 -.649E+02 -.274E+01 -.109E+03 0.667E+02 0.147E+01 0.231E+01 -.179E+01 0.127E+01 -.199E-02 -.130E-02 0.124E-02
0.988E+02 -.196E+02 -.287E+02 -.997E+02 0.196E+02 0.280E+02 0.898E+00 -.261E-02 0.758E+00 -.460E-03 0.305E-04 0.292E-02
0.291E+02 0.531E+02 -.656E+02 -.287E+02 -.543E+02 0.655E+02 -.387E+00 0.125E+01 0.123E+00 -.140E-02 0.104E-02 -.519E-03
-.476E+02 0.837E+02 -.773E+02 0.501E+02 -.859E+02 0.790E+02 -.247E+01 0.214E+01 -.167E+01 0.166E-02 0.593E-03 -.126E-02
0.830E+02 0.261E+02 -.409E+02 -.851E+02 -.291E+02 0.384E+02 0.206E+01 0.297E+01 0.247E+01 -.190E-02 0.106E-02 0.605E-03
0.655E+02 0.179E+02 -.496E+02 -.668E+02 -.216E+02 0.478E+02 0.128E+01 0.372E+01 0.173E+01 -.372E-02 -.126E-02 0.294E-02
0.788E+02 -.556E+02 -.583E+02 -.746E+02 0.611E+02 0.592E+02 -.419E+01 -.548E+01 -.866E+00 -.111E-02 0.176E-02 0.138E-02
0.266E+02 0.602E+02 -.142E+03 -.262E+02 -.615E+02 0.144E+03 -.406E+00 0.134E+01 -.252E+01 -.483E-03 -.733E-04 0.136E-02
-.400E+02 0.547E+02 -.125E+03 0.411E+02 -.552E+02 0.127E+03 -.106E+01 0.468E+00 -.147E+01 0.106E-02 0.207E-02 -.178E-03
0.709E+02 0.119E+02 -.250E+01 -.764E+02 -.166E+02 0.226E+01 0.540E+01 0.468E+01 0.246E+00 -.313E-05 0.963E-03 0.823E-03
0.117E+03 -.868E+02 0.778E+02 -.117E+03 0.894E+02 -.799E+02 0.633E+00 -.260E+01 0.215E+01 -.787E-04 0.235E-02 0.412E-02
0.135E+03 -.806E+02 0.658E+02 -.136E+03 0.816E+02 -.679E+02 0.108E+01 -.965E+00 0.205E+01 -.209E-02 0.513E-03 0.429E-02
-.425E+02 -.858E+01 -.547E+02 0.442E+02 0.108E+02 0.611E+02 -.171E+01 -.223E+01 -.639E+01 0.662E-03 0.141E-02 -.101E-02
-.163E+03 0.328E+01 0.276E+01 0.165E+03 -.393E+01 -.391E+01 -.203E+01 0.648E+00 0.115E+01 -.302E-02 0.275E-02 0.386E-03
-.189E+03 -.178E+02 -.244E+02 0.191E+03 0.174E+02 0.245E+02 -.218E+01 0.383E+00 -.118E+00 -.272E-02 0.193E-02 -.505E-04
-.769E+02 -.296E+02 0.197E+02 0.762E+02 0.286E+02 -.262E+02 0.705E+00 0.982E+00 0.651E+01 0.751E-03 0.940E-03 -.107E-02
0.808E+02 -.506E+02 -.402E+02 -.822E+02 0.511E+02 0.408E+02 0.142E+01 -.497E+00 -.652E+00 0.232E-02 -.116E-03 -.105E-02
0.130E+03 -.101E+02 -.153E+02 -.132E+03 0.103E+02 0.150E+02 0.213E+01 -.240E+00 0.310E+00 0.352E-02 -.787E-04 -.500E-03
-.294E+02 -.784E+01 -.354E+02 0.291E+02 0.983E+01 0.393E+02 0.249E+00 -.199E+01 -.389E+01 0.159E-02 -.736E-04 0.365E-03
0.485E+02 0.301E+02 0.846E+01 -.494E+02 -.303E+02 -.746E+01 0.835E+00 0.288E+00 -.985E+00 -.939E-03 0.175E-02 -.928E-03
-.521E+02 -.607E+02 0.580E+02 0.528E+02 0.617E+02 -.576E+02 -.627E+00 -.978E+00 -.468E+00 -.223E-02 0.241E-02 -.153E-03
-.406E+02 -.478E+02 0.124E+02 0.398E+02 0.485E+02 -.831E+01 0.757E+00 -.681E+00 -.408E+01 -.193E-02 0.310E-03 -.293E-03
-.103E+03 -.786E+02 0.988E+02 0.105E+03 0.804E+02 -.989E+02 -.243E+01 -.185E+01 0.128E+00 -.309E-02 0.266E-02 -.184E-02
-.199E+02 -.173E+02 0.918E+02 0.207E+02 0.172E+02 -.924E+02 -.788E+00 0.843E-01 0.613E+00 -.328E-02 0.226E-02 0.515E-03
0.114E+03 0.453E+02 0.795E+02 -.114E+03 -.460E+02 -.798E+02 0.905E+00 0.696E+00 0.315E+00 -.941E-03 0.282E-02 -.202E-03
0.139E+03 0.834E+02 0.268E+02 -.141E+03 -.856E+02 -.265E+02 0.258E+01 0.225E+01 -.255E+00 -.214E-02 0.658E-03 -.250E-03
0.743E+02 0.296E+02 0.627E+02 -.731E+02 -.308E+02 -.663E+02 -.122E+01 0.116E+01 0.359E+01 0.126E-02 -.779E-03 -.630E-03
-.181E+02 -.446E+02 0.122E+02 0.171E+02 0.480E+02 -.167E+02 0.100E+01 -.340E+01 0.451E+01 -.171E-03 -.549E-03 0.171E-03
0.379E+02 -.162E+02 -.690E+02 -.396E+02 0.180E+02 0.748E+02 0.172E+01 -.174E+01 -.572E+01 0.155E-02 -.142E-02 0.132E-02
0.161E+03 0.211E+02 0.530E+01 -.164E+03 -.219E+02 -.684E+01 0.245E+01 0.734E+00 0.152E+01 0.159E-02 -.181E-02 0.173E-02
0.157E+03 0.156E+02 -.277E+02 -.159E+03 -.162E+02 0.275E+02 0.153E+01 0.602E+00 0.246E+00 0.470E-02 -.250E-02 0.854E-03
-.155E+02 -.380E+02 -.260E+02 0.172E+02 0.362E+02 0.187E+02 -.178E+01 0.181E+01 0.727E+01 0.228E-03 -.308E-02 0.178E-02
-.151E+03 -.866E+02 -.125E+03 0.153E+03 0.873E+02 0.126E+03 -.172E+01 -.716E+00 -.877E+00 0.328E-03 -.322E-02 -.116E-02
-.144E+03 -.396E+02 -.996E+02 0.147E+03 0.393E+02 0.999E+02 -.228E+01 0.276E+00 -.339E+00 -.214E-02 -.172E-02 -.277E-03
0.280E+01 -.253E+02 -.157E+02 -.882E+01 0.287E+02 0.181E+02 0.602E+01 -.344E+01 -.243E+01 0.290E-02 -.151E-02 -.239E-03
0.370E+02 -.371E+02 0.105E+03 -.375E+02 0.376E+02 -.107E+03 0.456E+00 -.539E+00 0.261E+01 0.244E-02 -.508E-03 -.406E-03
0.972E+02 -.620E+02 0.128E+03 -.981E+02 0.629E+02 -.129E+03 0.888E+00 -.927E+00 0.111E+01 0.183E-02 0.524E-03 0.924E-03
0.312E+02 0.404E+02 0.476E+02 -.275E+02 -.443E+02 -.506E+02 -.365E+01 0.387E+01 0.305E+01 0.256E-02 -.544E-03 0.144E-02
-.168E+02 0.503E+02 -.115E+03 0.168E+02 -.500E+02 0.116E+03 0.461E-01 -.210E+00 -.935E+00 -.557E-04 0.850E-03 0.219E-02
-.757E+02 0.541E+02 -.952E+02 0.767E+02 -.549E+02 0.963E+02 -.963E+00 0.786E+00 -.114E+01 0.278E-02 -.216E-02 0.124E-02
0.560E+02 -.163E+01 0.400E+02 -.577E+02 0.433E+01 -.372E+02 0.167E+01 -.270E+01 -.281E+01 -.193E-02 0.163E-02 0.161E-02
0.829E+02 0.516E+02 0.436E+02 -.840E+02 -.522E+02 -.432E+02 0.110E+01 0.554E+00 -.405E+00 0.111E-02 0.151E-03 -.216E-02
-.302E+02 -.230E+02 0.198E+02 0.304E+02 0.239E+02 -.191E+02 -.160E+00 -.958E+00 -.673E+00 0.952E-03 0.187E-02 -.798E-03
0.395E+02 -.998E+01 0.203E+02 -.419E+02 0.117E+02 -.173E+02 0.245E+01 -.175E+01 -.306E+01 -.795E-03 0.125E-02 -.119E-02
-.117E+03 -.447E+02 -.466E+01 0.120E+03 0.468E+02 0.460E+01 -.265E+01 -.211E+01 0.690E-01 0.305E-02 0.154E-03 -.774E-03
-.800E+02 0.188E+02 -.191E+02 0.811E+02 -.186E+02 0.187E+02 -.108E+01 -.264E+00 0.350E+00 0.276E-03 0.813E-03 0.346E-02
0.578E+02 0.928E+02 0.447E+00 -.584E+02 -.935E+02 -.119E+01 0.564E+00 0.760E+00 0.742E+00 0.160E-02 0.285E-03 0.118E-02
0.139E+03 0.972E+02 0.388E+02 -.141E+03 -.989E+02 -.390E+02 0.239E+01 0.177E+01 0.191E+00 -.756E-03 0.137E-02 0.162E-02
-.736E+01 0.754E+02 0.277E+01 0.982E+01 -.776E+02 -.546E+01 -.248E+01 0.224E+01 0.269E+01 0.143E-02 0.119E-02 0.872E-03
-.532E+02 0.453E+02 -.430E+02 0.544E+02 -.482E+02 0.400E+02 -.120E+01 0.288E+01 0.293E+01 0.118E-02 -.700E-03 0.127E-02
-.184E+02 0.112E+01 -.744E+02 0.154E+02 0.420E+01 0.765E+02 0.301E+01 -.532E+01 -.209E+01 0.533E-03 0.413E-03 0.291E-02
0.771E+02 0.657E+02 0.535E+02 -.789E+02 -.673E+02 -.550E+02 0.178E+01 0.163E+01 0.147E+01 0.106E-02 -.502E-03 0.421E-02
0.716E+02 0.625E+02 0.151E+02 -.737E+02 -.634E+02 -.155E+02 0.207E+01 0.806E+00 0.334E+00 0.169E-02 0.154E-02 0.441E-02
-.751E+02 0.329E+02 -.641E+02 0.784E+02 -.395E+02 0.627E+02 -.331E+01 0.657E+01 0.133E+01 -.340E-03 0.141E-02 0.119E-02
-.144E+03 -.664E+02 -.144E+03 0.146E+03 0.675E+02 0.145E+03 -.172E+01 -.119E+01 -.881E+00 0.106E-02 0.193E-03 0.169E-02
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.245E+02 0.148E+03 -.256E+01 -.111E+00 -.147E+01 -.536E-03 -.744E-03 0.249E-02
-.480E+02 -.555E+02 0.337E+02 0.450E+02 0.554E+02 -.376E+02 0.298E+01 0.102E+00 0.389E+01 -.359E-02 0.790E-03 0.185E-02
0.114E+01 -.708E+02 -.454E+02 -.478E+00 0.720E+02 0.474E+02 -.670E+00 -.122E+01 -.199E+01 -.307E-04 0.138E-02 -.210E-02
0.118E+03 0.230E+01 0.137E+02 -.120E+03 -.341E+01 -.129E+02 0.202E+01 0.110E+01 -.746E+00 0.162E-02 -.365E-03 0.349E-03
-.217E+02 0.837E+01 0.830E+02 0.254E+02 -.119E+02 -.794E+02 -.368E+01 0.348E+01 -.363E+01 0.712E-03 0.437E-03 0.835E-03
-.847E+02 -.707E+02 0.156E+03 0.863E+02 0.713E+02 -.158E+03 -.160E+01 -.618E+00 0.142E+01 -.192E-02 0.222E-03 0.283E-02
-.136E+03 -.556E+02 0.692E+02 0.139E+03 0.554E+02 -.693E+02 -.314E+01 0.189E+00 0.125E+00 -.287E-02 0.212E-02 0.622E-03
0.411E+02 -.240E+02 0.554E+02 -.417E+02 0.284E+02 -.579E+02 0.596E+00 -.440E+01 0.248E+01 -.381E-02 -.208E-02 -.472E-03
0.102E+02 -.262E+02 -.196E+02 -.109E+02 0.277E+02 0.196E+02 0.702E+00 -.150E+01 0.409E-01 -.318E-03 -.137E-02 0.633E-04
-.760E+02 0.718E+01 0.111E+03 0.761E+02 -.630E+01 -.112E+03 -.747E-01 -.887E+00 0.138E+01 0.157E-03 -.381E-03 0.853E-05
-.159E+02 -.260E+02 0.961E+02 0.135E+02 0.300E+02 -.977E+02 0.233E+01 -.400E+01 0.158E+01 -.357E-03 -.117E-03 0.148E-03
-.132E+03 0.539E+02 0.166E+03 0.132E+03 -.545E+02 -.169E+03 -.898E+00 0.599E+00 0.295E+01 0.224E-02 0.462E-04 -.646E-04
-.104E+03 0.535E+02 0.797E+02 0.104E+03 -.543E+02 -.804E+02 -.512E+00 0.737E+00 0.715E+00 0.179E-02 0.270E-03 0.101E-03
-.438E+02 -.320E+01 -.803E+02 0.440E+02 0.288E+01 0.812E+02 -.201E+00 0.316E+00 -.834E+00 0.318E-02 -.725E-03 0.964E-03
0.247E+02 -.377E+02 -.135E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.878E+00 -.266E+01 0.138E-02 0.760E-03 0.136E-03
-.175E+02 0.205E+02 -.451E+02 0.197E+02 -.241E+02 0.462E+02 -.224E+01 0.361E+01 -.110E+01 0.222E-02 0.375E-03 -.225E-04
-.276E+02 0.707E+02 0.359E+02 0.301E+02 -.737E+02 -.335E+02 -.252E+01 0.304E+01 -.235E+01 0.738E-03 -.221E-02 -.885E-03
0.402E+02 -.331E+02 0.618E+02 -.434E+02 0.380E+02 -.641E+02 0.317E+01 -.489E+01 0.234E+01 0.334E-03 -.214E-03 -.110E-02
0.658E+02 0.831E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.603E+00 0.163E+01 0.111E+01 0.866E-03 -.204E-02 -.197E-02
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.162E+03 0.987E+00 0.838E+00 0.172E+01 -.740E-03 -.173E-02 -.234E-02
0.184E+02 0.142E+02 0.303E+02 -.141E+02 -.197E+02 -.290E+02 -.432E+01 0.549E+01 -.134E+01 0.285E-03 -.446E-03 0.456E-03
-.901E+01 -.110E+03 -.658E+02 0.931E+01 0.112E+03 0.670E+02 -.308E+00 -.190E+01 -.126E+01 0.471E-03 0.357E-03 0.451E-03
-.452E+02 -.957E+02 -.716E+02 0.461E+02 0.963E+02 0.729E+02 -.909E+00 -.687E+00 -.135E+01 0.140E-02 -.518E-03 -.334E-03
0.632E+02 -.367E+01 0.322E+02 -.672E+02 0.560E+01 -.386E+02 0.406E+01 -.193E+01 0.648E+01 -.745E-03 0.627E-03 -.149E-02
0.113E+03 -.475E+02 -.871E+02 -.114E+03 0.485E+02 0.890E+02 0.188E+01 -.990E+00 -.190E+01 -.287E-02 0.371E-03 -.221E-02
0.109E+03 -.733E+02 -.421E+02 -.110E+03 0.740E+02 0.418E+02 0.982E+00 -.694E+00 0.325E+00 -.242E-02 0.459E-03 -.141E-02
0.455E+02 -.438E+02 0.305E+02 -.468E+02 0.446E+02 -.323E+02 0.127E+01 -.841E+00 0.175E+01 -.497E-03 0.210E-02 -.327E-02
-.277E+02 0.443E+02 0.588E+02 0.273E+02 -.441E+02 -.599E+02 0.310E+00 -.214E+00 0.110E+01 -.428E-04 0.208E-02 -.327E-02
-.617E+02 0.710E+02 0.540E+02 0.627E+02 -.714E+02 -.552E+02 -.107E+01 0.453E+00 0.123E+01 -.303E-03 0.147E-02 -.824E-03
0.109E+03 0.532E+01 0.641E+02 -.114E+03 -.515E+01 -.656E+02 0.489E+01 -.172E+00 0.153E+01 -.364E-02 0.381E-02 -.645E-02
-.130E+03 0.352E+02 -.897E+01 0.139E+03 -.364E+02 0.790E+01 -.829E+01 0.117E+01 0.106E+01 0.272E-02 -.730E-03 -.138E-03
-.402E+02 0.384E+02 0.496E+02 0.420E+02 -.400E+02 -.526E+02 -.172E+01 0.163E+01 0.303E+01 0.313E-02 -.327E-02 -.890E-03
0.824E+02 -.720E+02 -.120E+03 -.835E+02 0.745E+02 0.124E+03 0.107E+01 -.250E+01 -.469E+01 -.414E-02 0.159E-03 0.285E-02
-.973E+02 -.137E+02 0.724E+02 0.101E+03 0.126E+02 -.747E+02 -.354E+01 0.109E+01 0.234E+01 0.109E-02 0.197E-02 0.185E-02
0.702E+02 0.160E+01 -.742E+02 -.686E+02 -.303E+01 0.762E+02 -.164E+01 0.143E+01 -.201E+01 0.370E-02 -.241E-03 -.214E-02
0.311E+02 0.625E+02 0.116E+03 -.328E+02 -.643E+02 -.120E+03 0.168E+01 0.177E+01 0.350E+01 0.254E-02 -.850E-03 0.177E-02
-.335E+00 0.218E+02 -.135E+03 0.704E+00 -.223E+02 0.141E+03 -.381E+00 0.473E+00 -.540E+01 0.561E-02 0.262E-02 0.144E-02
0.884E+01 0.878E+02 0.824E+02 -.116E+02 -.945E+02 -.846E+02 0.280E+01 0.665E+01 0.226E+01 -.161E-02 -.213E-02 0.286E-02
0.652E+02 -.290E+02 0.679E+02 -.662E+02 0.297E+02 -.697E+02 0.102E+01 -.680E+00 0.178E+01 0.107E-02 -.155E-02 0.223E-03
0.134E+03 0.947E+01 0.200E+02 -.158E+03 -.247E+02 0.101E+02 0.245E+02 0.152E+02 -.301E+02 -.145E-02 -.728E-02 0.401E-02
0.657E+02 0.173E+03 -.169E+03 -.854E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.794E-02 0.315E-02 -.146E-01
0.709E+02 -.186E+03 0.238E+03 -.812E+02 0.228E+03 -.273E+03 0.103E+02 -.413E+02 0.350E+02 -.167E-01 0.118E-02 -.554E-03
-.282E+02 0.286E+03 -.142E+03 0.372E+02 -.329E+03 0.176E+03 -.906E+01 0.434E+02 -.344E+02 0.114E-01 -.228E-02 -.571E-02
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.287E+02 -.140E+02 -.534E+02 0.744E+01 0.911E-02 0.884E-03 0.304E-02
-.643E+02 -.237E+02 0.106E+03 0.844E+02 0.358E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 0.219E-02 0.516E-02 -.101E-02
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.118E-02 0.426E-03 -.516E-02
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.810E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.578E-02 -.361E-02 -.133E-01
-.117E+03 0.834E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.178E+02 -.324E+02 -.507E-02 0.299E-02 0.715E-03
0.181E+03 -.204E+03 -.983E+02 -.214E+03 0.249E+03 0.891E+02 0.328E+02 -.442E+02 0.916E+01 -.180E-01 -.130E-01 0.115E-01
-.156E+03 -.254E+02 -.143E+03 0.187E+03 0.178E+02 0.170E+03 -.311E+02 0.767E+01 -.279E+02 0.692E-02 -.665E-02 0.602E-02
-.216E+02 0.217E+03 0.109E+02 -.515E+01 -.263E+03 -.210E+02 0.268E+02 0.460E+02 0.101E+02 0.121E-01 -.354E-02 0.213E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.550E-02 0.394E-02 0.389E-02
0.347E+03 0.131E+03 0.873E+01 -.397E+03 -.151E+03 0.952E+00 0.501E+02 0.200E+02 -.969E+01 -.252E-02 -.858E-02 0.466E-02
-.255E+03 -.986E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.315E+02 -.357E+01 -.409E+02 -.177E-01 0.104E-01 0.470E-02
-.212E+03 -.568E+02 -.193E+03 0.233E+03 0.830E+02 0.218E+03 -.209E+02 -.262E+02 -.249E+02 0.843E-02 0.952E-02 -.461E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.336E+02 0.443E+02 0.132E+02 -.123E-01 0.299E-02 0.563E-02
-.112E+03 -.677E+02 0.194E+03 0.156E+03 0.931E+02 -.213E+03 -.441E+02 -.254E+02 0.198E+02 0.453E-02 0.741E-02 -.149E-01
0.219E+03 0.160E+03 0.160E+02 -.269E+03 -.178E+03 -.687E+01 0.506E+02 0.188E+02 -.917E+01 -.430E-02 0.649E-02 0.308E-02
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.607E-02 -.767E-02 0.222E-02
0.113E+03 -.963E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.843E+01 -.275E+02 -.331E+02 -.272E-02 0.167E-02 0.588E-02
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.180E+03 0.256E+02 0.106E+02 -.453E+02 -.200E-01 -.807E-02 -.941E-02
-.227E+03 0.105E+03 0.314E+03 0.262E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.371E+02 0.348E-02 -.245E-02 0.559E-02
0.891E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.822E-02 0.575E-02 0.462E-02
-.120E+02 0.819E+02 0.273E+03 0.191E+02 -.813E+02 -.329E+03 -.711E+01 -.535E+00 0.559E+02 -.219E-02 -.791E-02 -.271E-02
-.106E+02 -.424E+02 0.240E+01 0.108E+02 0.479E+02 -.467E+01 -.221E+00 -.554E+01 0.228E+01 -.224E-03 0.425E-03 -.128E-03
-.435E+01 0.565E+02 -.476E+02 0.383E+01 -.618E+02 0.501E+02 0.521E+00 0.535E+01 -.244E+01 0.595E-04 -.398E-03 -.335E-03
-.424E+02 -.144E+02 0.543E+02 0.457E+02 0.158E+02 -.589E+02 -.340E+01 -.148E+01 0.455E+01 0.410E-03 0.134E-04 0.214E-03
-.246E+02 -.428E+02 0.189E+02 0.284E+02 0.472E+02 -.184E+02 -.384E+01 -.441E+01 -.459E+00 -.520E-03 -.117E-04 0.762E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.218E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 -.178E-04 -.200E-03 -.251E-03
0.566E+02 0.469E+02 -.289E+01 -.605E+02 -.512E+02 0.233E+01 0.394E+01 0.426E+01 0.567E+00 0.559E-03 -.816E-04 -.404E-04
-.351E+02 0.261E+02 0.196E+02 0.387E+02 -.304E+02 -.214E+02 -.360E+01 0.432E+01 0.181E+01 -.253E-03 -.299E-03 -.120E-03
-.641E+02 -.495E+01 -.111E+01 0.699E+02 0.515E+01 0.164E+01 -.585E+01 -.199E+00 -.531E+00 -.211E-05 -.977E-04 -.455E-03
0.292E+02 -.354E+02 -.112E+02 -.325E+02 0.396E+02 0.135E+02 0.335E+01 -.423E+01 -.225E+01 -.440E-03 -.465E-03 -.335E-03
0.443E+02 0.753E+00 0.176E+02 -.501E+02 -.156E+01 -.176E+02 0.579E+01 0.809E+00 0.216E-01 0.214E-03 -.548E-03 -.565E-04
0.401E+02 -.229E+02 0.234E+01 -.442E+02 0.263E+02 -.487E+01 0.416E+01 -.335E+01 0.253E+01 -.383E-03 -.462E-03 0.266E-03
-.239E+02 0.314E+02 -.248E+02 0.282E+02 -.347E+02 0.273E+02 -.427E+01 0.330E+01 -.250E+01 0.100E-03 0.211E-03 -.675E-03
-.260E+01 0.383E+02 -.614E+02 0.273E+01 -.427E+02 0.653E+02 -.135E+00 0.449E+01 -.397E+01 0.203E-03 0.383E-03 0.307E-03
-.433E+02 0.233E+02 -.559E+02 0.474E+02 -.235E+02 0.600E+02 -.409E+01 0.255E+00 -.415E+01 0.194E-04 0.528E-03 -.538E-03
0.326E+02 -.253E+02 0.333E+02 -.328E+02 0.300E+02 -.371E+02 0.271E+00 -.469E+01 0.371E+01 -.317E-03 0.525E-03 0.348E-03
0.408E+02 -.274E+02 0.349E+02 -.452E+02 0.280E+02 -.388E+02 0.438E+01 -.599E+00 0.392E+01 -.267E-03 -.287E-04 0.829E-03
-.563E+02 0.213E+01 0.157E+02 0.606E+02 -.350E+01 -.194E+02 -.433E+01 0.136E+01 0.370E+01 0.166E-03 0.541E-03 -.450E-04
-.713E+02 -.906E+01 -.119E+02 0.769E+02 0.926E+01 0.136E+02 -.560E+01 -.202E+00 -.166E+01 -.252E-03 0.264E-03 0.342E-03
0.456E+02 -.285E+02 -.236E+02 -.499E+02 0.301E+02 0.272E+02 0.431E+01 -.156E+01 -.358E+01 0.220E-03 0.829E-04 0.245E-04
0.753E+02 -.223E+01 0.937E+01 -.809E+02 0.185E+01 -.110E+02 0.560E+01 0.375E+00 0.167E+01 0.352E-03 -.232E-03 -.241E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.303E+02 -.468E+01 -.361E+01 0.255E+00 -.643E-03 0.436E-03 0.575E-04
0.486E+02 0.327E+02 -.596E+01 -.533E+02 -.363E+02 0.618E+01 0.469E+01 0.360E+01 -.220E+00 0.159E-03 0.190E-03 0.171E-03
0.658E+02 0.177E+02 0.129E+02 -.699E+02 -.199E+02 -.166E+02 0.415E+01 0.218E+01 0.376E+01 -.117E-03 -.371E-03 0.170E-03
0.657E+02 0.126E+02 -.858E+01 -.713E+02 -.129E+02 0.101E+02 0.557E+01 0.253E+00 -.155E+01 0.345E-03 -.178E-03 0.706E-03
-.623E+02 -.321E+02 -.496E+02 0.663E+02 0.338E+02 0.534E+02 -.402E+01 -.166E+01 -.384E+01 0.685E-03 -.458E-03 -.301E-03
-.711E+02 -.838E+01 -.316E+02 0.769E+02 0.813E+01 0.303E+02 -.576E+01 0.244E+00 0.133E+01 0.697E-04 -.313E-03 -.955E-03
0.116E+02 -.704E+01 0.423E+02 -.109E+02 0.735E+01 -.482E+02 -.752E+00 -.310E+00 0.588E+01 0.761E-03 -.258E-03 0.346E-03
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.333E+01 0.303E-03 0.322E-03 -.167E-03
-.181E+01 0.146E+02 -.596E+02 0.135E+01 -.144E+02 0.652E+02 0.457E+00 -.220E+00 -.568E+01 0.290E-03 0.147E-03 0.251E-04
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.266E+01 -.320E+01 -.257E-04 -.102E-03 -.205E-03
-.406E+02 -.253E+02 -.976E+01 0.453E+02 0.289E+02 0.986E+01 -.473E+01 -.359E+01 -.105E+00 0.257E-03 -.357E-03 -.153E-03
0.557E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.185E+02 0.485E+01 0.338E+01 0.116E+00 -.428E-03 0.194E-03 0.321E-03
0.414E+02 0.312E+02 0.386E+02 -.446E+02 -.357E+02 -.410E+02 0.321E+01 0.446E+01 0.242E+01 -.246E-03 -.178E-03 0.474E-03
0.478E+02 0.296E+02 0.113E+02 -.537E+02 -.297E+02 -.122E+02 0.589E+01 0.473E-01 0.826E+00 -.202E-03 0.599E-03 0.102E-02
-.455E+02 -.333E+02 -.477E+02 0.483E+02 0.375E+02 0.504E+02 -.281E+01 -.427E+01 -.279E+01 0.505E-03 -.546E-03 -.421E-04
-.680E+02 -.698E+01 -.524E+02 0.737E+02 0.633E+01 0.540E+02 -.576E+01 0.652E+00 -.156E+01 -.321E-03 -.176E-03 0.429E-03
0.635E+01 -.261E+02 -.576E+02 -.806E+01 0.277E+02 0.628E+02 0.170E+01 -.166E+01 -.518E+01 -.123E-03 -.188E-04 -.269E-03
0.734E+02 0.116E+02 -.661E-01 -.791E+02 -.124E+02 0.121E+01 0.573E+01 0.808E+00 -.114E+01 0.221E-03 0.181E-03 -.406E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.152E+01 -.249E+01 0.515E+01 0.811E-04 0.107E-04 0.139E-04
-.418E+02 -.184E+02 0.143E+02 0.476E+02 0.195E+02 -.153E+02 -.576E+01 -.110E+01 0.986E+00 -.651E-03 0.313E-03 0.269E-03
-.409E+02 0.215E+02 0.633E+02 0.432E+02 -.229E+02 -.685E+02 -.234E+01 0.134E+01 0.524E+01 0.341E-03 0.193E-04 0.442E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.303E-03 0.135E-03 0.104E-03
0.229E+02 0.498E+02 0.549E+02 -.230E+02 -.548E+02 -.579E+02 0.620E-01 0.503E+01 0.301E+01 0.886E-05 -.152E-03 -.438E-03
0.380E+02 0.216E+02 0.615E+02 -.416E+02 -.223E+02 -.661E+02 0.352E+01 0.639E+00 0.463E+01 -.177E-03 -.322E-03 -.135E-03
-.219E+00 -.461E+02 -.371E+02 0.116E+00 0.512E+02 0.401E+02 0.102E+00 -.507E+01 -.294E+01 0.140E-03 0.245E-03 0.411E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.335E+01 -.509E+00 -.476E+01 0.328E-03 -.108E-03 0.869E-04
0.381E+02 -.159E+02 -.446E+02 -.402E+02 0.172E+02 0.500E+02 0.209E+01 -.136E+01 -.534E+01 -.149E-02 0.372E-03 0.192E-04
0.442E+02 -.293E+02 -.178E+02 -.490E+02 0.324E+02 0.183E+02 0.483E+01 -.309E+01 -.437E+00 -.505E-03 -.230E-03 -.841E-03
-.145E+02 0.258E+02 0.249E+02 0.167E+02 -.273E+02 -.300E+02 -.221E+01 0.149E+01 0.507E+01 -.723E-05 0.201E-03 -.478E-03
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.385E+02 -.214E+02 -.496E+01 0.290E+01 0.479E+00 0.461E-03 -.212E-03 -.843E-04
0.564E+02 0.248E+01 0.317E+02 -.620E+02 -.432E+01 -.360E+02 0.560E+01 0.184E+01 0.431E+01 0.315E-03 0.855E-03 0.111E-03
0.974E+01 -.183E+02 0.179E+02 -.127E+02 0.202E+02 -.227E+02 0.291E+01 -.182E+01 0.484E+01 0.377E-03 0.810E-04 -.186E-03
-----------------------------------------------------------------------------------------------
0.862E+01 0.476E+01 0.607E+02 -.750E-12 0.213E-13 -.210E-12 -.862E+01 -.480E+01 -.606E+02 -.184E-01 0.534E-02 0.971E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66944 5.99236 11.87402 -0.004582 -0.006381 0.000460
0.29919 6.68892 12.47070 0.005693 0.001488 0.001035
0.38714 7.96339 11.89214 0.001219 -0.004399 -0.000264
12.84497 8.07981 10.86191 -0.004379 -0.005246 -0.002228
1.31267 8.90562 12.32541 0.004961 -0.004190 0.003951
2.12705 8.48800 13.37177 0.004709 -0.000076 0.006201
2.05267 7.20471 0.46145 0.001265 -0.001255 0.002389
1.14252 6.25304 0.01665 0.003956 0.002428 0.005528
2.90707 7.17246 1.67638 -0.000277 0.003131 0.003013
3.02470 9.31671 0.74091 -0.000606 0.002113 -0.001046
3.67437 9.06772 3.10744 -0.008669 -0.004644 0.003115
4.61184 10.08933 3.24887 -0.008276 -0.008411 0.001466
4.69907 10.80036 4.44729 0.000370 -0.001383 -0.003528
3.84385 10.46951 5.49658 0.000283 0.006323 -0.002508
2.91196 9.43176 5.36350 0.003591 0.009116 -0.001500
2.82766 8.73156 4.17345 0.003155 0.012983 0.008873
4.49062 12.27198 7.01688 -0.003819 0.008966 -0.010335
5.87916 12.37321 7.04819 0.000377 0.003121 0.003477
6.46172 0.03120 7.62284 -0.001751 0.008826 0.008743
5.65229 1.03915 8.15036 -0.002088 0.008389 0.002418
4.25915 0.94591 8.07402 0.002512 -0.007280 -0.003123
3.68392 13.29537 7.50314 0.008835 -0.001464 0.001046
7.21395 2.06257 9.84229 -0.001013 0.006456 0.003686
7.33431 3.43245 10.41458 0.003858 0.003124 0.005795
6.37311 4.24721 9.80846 -0.003550 -0.000207 -0.000943
5.68214 3.45034 8.77164 -0.007592 0.010724 0.002597
6.17010 5.57824 10.16215 0.002524 0.000051 -0.002654
7.04742 6.06129 11.12550 -0.000981 -0.003391 -0.005735
8.02779 5.25361 11.70780 0.001735 -0.000636 -0.000504
8.19648 3.90881 11.39644 -0.001141 -0.000912 0.003815
8.88440 6.10637 12.55956 0.002083 -0.007570 -0.008809
7.24402 7.45477 11.61011 0.006517 -0.005119 -0.009372
9.31094 8.56388 12.55220 -0.002043 0.001800 -0.005320
10.31545 8.50249 0.05391 0.004735 0.007682 -0.003821
11.30764 9.47342 0.08256 0.004298 0.001411 -0.000491
11.28014 10.52908 12.64568 -0.004500 -0.002564 0.006670
10.24280 10.63617 11.71912 0.012210 -0.001406 -0.003740
9.26012 9.65247 11.66607 0.010852 -0.000665 -0.004053
12.64281 11.96894 0.42346 -0.008141 -0.006384 0.004393
0.44524 12.10112 0.79732 -0.004398 0.001981 -0.000214
0.76478 12.50051 2.10124 0.001745 0.000020 0.008054
13.27294 12.80029 2.99477 -0.001773 -0.004699 -0.007708
11.93819 12.77594 2.56611 0.011796 -0.001280 -0.001104
11.61859 12.34681 1.29420 0.009400 0.006487 0.008907
12.61891 12.31939 5.28901 0.000476 0.004446 -0.006623
12.67566 13.03275 6.57021 -0.004986 -0.006388 0.007583
0.19391 0.47932 6.50594 0.008198 -0.001304 0.003778
0.67537 0.53130 5.08076 0.005365 0.005373 0.009681
0.61581 1.16795 7.64100 0.002038 -0.005603 0.001437
13.38532 0.96255 8.79103 -0.003524 0.011081 -0.003408
12.21973 0.20126 8.76571 0.004183 -0.000360 0.000855
11.85170 12.89234 7.67529 0.000136 -0.000277 0.004912
11.52292 0.31007 10.05948 -0.006275 -0.005792 -0.007983
0.04716 1.49069 10.20556 0.014327 -0.007231 -0.015832
11.98381 1.47554 12.21848 0.008069 0.003685 0.001372
10.63276 1.48810 12.61433 0.015345 -0.006983 -0.017333
10.26605 1.93316 0.41257 0.004091 -0.000581 -0.004213
11.23572 2.39932 1.30197 -0.011339 0.010131 0.004650
12.58229 2.36521 0.93044 -0.011493 -0.003903 -0.003011
12.95697 1.89506 13.14514 -0.001183 -0.000210 0.005631
9.83332 3.38948 3.06181 -0.007835 -0.001343 -0.000146
8.88217 4.03128 2.26132 -0.008557 0.006735 -0.008943
7.81315 4.70983 2.85379 0.001380 -0.000012 0.007834
7.68288 4.75206 4.24073 -0.007539 0.006391 0.008865
8.62937 4.09297 5.03874 0.007121 -0.001360 -0.006617
9.69215 3.41134 4.45806 0.008047 -0.001638 -0.000927
5.44236 5.37529 5.40440 -0.006578 -0.001507 0.002188
5.16360 6.51715 6.35248 -0.007978 -0.007331 0.001434
6.27281 7.37127 6.34637 -0.000603 -0.000123 0.000024
7.21983 6.88200 5.32082 0.009466 0.007838 0.009983
6.41676 8.45218 7.21410 -0.003059 0.003357 0.005054
5.34492 8.66082 8.07128 0.006261 0.000492 -0.007899
4.19102 7.87546 8.02781 0.000005 -0.003698 0.000211
4.06828 6.77107 7.18002 -0.000076 -0.005046 -0.003615
3.18683 8.49922 8.93723 -0.013453 -0.003598 -0.005561
5.14341 9.76068 9.04701 0.000239 -0.011943 -0.013907
3.07601 10.79068 10.01156 -0.002133 0.000475 0.002661
1.71108 10.94196 9.74120 0.003697 -0.005522 -0.001518
1.03956 12.11020 10.09344 0.002924 -0.013094 -0.000382
1.73986 13.19176 10.63562 -0.016594 -0.001106 -0.008209
3.07093 12.99836 11.02143 -0.009610 -0.007581 -0.002177
3.73115 11.80247 10.73610 -0.003771 -0.000178 -0.000201
1.49501 3.64276 10.05325 0.018803 -0.010453 0.001372
0.09470 3.06649 10.20685 -0.008700 -0.006649 -0.013501
12.63621 3.59451 9.21916 0.013248 -0.006915 0.010063
13.03310 4.31071 8.14126 0.006676 -0.005509 -0.001951
0.90457 4.53324 7.86198 -0.008598 -0.009074 0.006087
1.86087 4.18576 8.75332 0.010785 0.001597 0.005163
11.14037 5.87271 7.93174 0.001718 0.007664 0.000827
10.92732 6.99773 7.01494 -0.001242 0.003740 0.000382
11.57352 6.71476 5.80258 -0.003841 -0.001922 -0.003167
12.36573 5.47288 5.99075 -0.000547 -0.000149 0.000997
11.44505 7.53964 4.68719 -0.003044 0.000418 -0.001752
10.68208 8.68368 4.90121 0.003292 0.001126 0.000910
10.15795 9.01408 6.15286 -0.003594 -0.002833 0.003353
10.23844 8.17762 7.25445 -0.000941 0.003637 0.004133
9.37946 10.26174 6.02853 -0.004946 -0.002149 0.008558
10.14972 9.66912 3.92284 -0.006423 0.002745 -0.002643
8.65861 11.69562 4.14645 -0.000592 0.002775 0.003213
7.86089 11.58194 3.00316 0.000136 0.003963 0.003801
7.06424 12.65203 2.59336 0.001336 -0.003290 -0.000106
7.06583 0.36908 3.33938 0.003046 -0.003872 -0.005369
7.90777 0.49608 4.45001 -0.001279 0.001763 0.001153
8.70383 12.90740 4.84877 0.000496 -0.002455 -0.001938
5.61164 1.72676 1.94538 0.007944 -0.005967 -0.004857
4.42189 2.45336 2.05229 0.009256 -0.002805 -0.003837
3.77821 2.86471 0.88767 0.002023 -0.000178 0.001221
4.30188 2.54674 13.10130 0.002253 -0.005794 0.007242
5.48792 1.81704 13.01872 -0.003888 -0.000140 0.005216
6.16223 1.41390 0.70022 -0.010292 0.005509 0.001062
12.13001 6.88527 10.95769 -0.003275 -0.002369 0.001842
3.40856 8.49098 1.83389 -0.000202 -0.001513 -0.003236
6.21436 2.14932 8.83748 0.004573 0.018019 0.005444
8.44910 7.44460 12.35865 -0.001220 -0.006506 -0.000569
13.45334 13.01419 4.39349 0.003301 0.002996 0.012155
12.34707 1.05395 10.90442 -0.007312 -0.000142 -0.004525
6.75594 5.62822 4.89994 -0.005855 0.015707 -0.001250
3.78424 9.66813 9.47665 -0.006587 -0.008582 -0.001251
12.11388 5.04300 7.33853 -0.009528 -0.004297 -0.005254
9.35784 10.57902 4.66615 -0.002769 -0.008612 0.009925
3.80856 11.09801 6.71713 -0.007370 -0.002442 -0.003572
12.24366 4.87108 12.12028 -0.003788 -0.006245 0.001705
12.60350 8.98551 10.07633 -0.000630 0.000126 -0.007166
3.10864 6.24060 2.43994 0.000038 0.011210 0.008844
3.33209 10.48968 0.59899 0.003253 -0.000964 0.010716
12.31346 11.47014 12.64018 0.007906 0.003465 -0.010313
7.79891 1.04786 10.17941 0.005255 -0.001700 0.009914
4.82236 3.82829 7.98733 -0.003752 -0.004889 -0.003695
9.80444 5.74253 13.27423 0.011682 0.004750 0.008352
6.53259 8.42604 11.40197 -0.000709 0.001672 -0.010733
10.98329 2.77824 2.61355 0.008499 -0.005414 -0.001212
12.00498 11.28889 5.04682 -0.007321 -0.004116 0.001290
1.50654 1.26622 4.57995 0.009165 0.000527 -0.011372
10.41120 13.32126 10.30702 -0.003260 0.000440 0.001593
2.25944 3.71124 11.02259 0.004086 -0.000473 -0.024380
1.23278 1.00736 10.84458 -0.003974 0.007862 0.002449
4.74326 4.42735 5.11239 0.006393 0.011096 0.007795
8.21623 7.44263 4.88562 0.008660 -0.003453 -0.005239
2.04876 8.09612 9.14804 -0.008531 0.003381 0.006430
5.95424 10.60030 9.39158 0.004286 0.000512 -0.008512
6.23445 1.43890 3.14752 0.002937 0.003569 0.002645
10.58808 5.66288 9.01046 0.001772 0.011762 0.003339
13.11547 4.91004 5.21263 0.004364 -0.003099 -0.006626
8.82123 10.87702 6.93358 -0.008225 0.002999 -0.000896
10.29341 9.68990 2.71526 0.000953 0.000077 0.004729
1.35513 9.91300 11.91662 0.002099 -0.008426 0.003881
1.04769 5.26584 0.47011 0.001323 0.008058 0.002634
5.24992 10.35743 2.40930 -0.006019 0.000554 0.001730
5.41065 11.61814 4.54335 0.007806 0.004026 -0.002485
2.23341 9.21575 6.18938 0.002246 0.002811 -0.001251
2.08491 7.94215 4.05808 0.001434 0.010309 0.001605
6.52192 11.56704 6.70083 -0.001495 0.007427 0.003320
7.54561 0.08741 7.71011 -0.005119 -0.001279 0.004327
3.63536 1.72875 8.49982 0.006689 -0.008463 -0.001867
2.60609 13.15403 7.49543 -0.001851 0.002280 -0.000638
5.40633 6.19704 9.69330 0.009276 -0.001161 -0.002580
8.97533 3.29912 11.85514 -0.004517 0.008241 0.003422
10.33788 7.69301 0.77565 -0.005733 0.003664 -0.007570
12.08333 9.42590 0.84507 0.005992 0.003807 0.005344
10.19975 11.48546 11.03974 0.006934 -0.002969 0.000774
8.45695 9.74398 10.93564 0.005934 -0.004974 -0.003633
1.24287 11.84359 0.10019 -0.006773 -0.003626 0.006041
1.80762 12.53579 2.41932 -0.010305 -0.004559 -0.006419
11.14181 13.06883 3.25020 0.003319 -0.001701 -0.013357
10.57906 12.27832 0.97772 -0.005647 -0.001715 -0.003627
1.48071 1.82976 7.61054 -0.007132 -0.013396 -0.001565
10.98611 12.22774 7.70534 0.005443 0.003852 0.000708
9.86777 1.11336 11.93611 0.005921 0.006263 0.011153
9.21809 1.89133 0.70675 -0.012972 0.004549 0.002441
13.34036 2.68246 1.64856 -0.005847 0.000605 -0.002512
0.47755 1.85545 12.89160 -0.007095 0.000637 0.006009
9.01147 4.07007 1.18294 -0.000891 -0.001907 0.001048
7.09589 5.24202 2.22731 -0.008186 0.003892 0.006031
8.54117 4.13863 6.12700 -0.006124 0.003720 -0.012630
10.44204 2.90914 5.07137 0.001578 0.000662 -0.005272
7.29135 9.10307 7.22483 -0.007760 -0.006811 -0.003506
3.17338 6.15228 7.16000 0.003969 0.008037 0.002003
1.13754 10.13781 9.28631 0.003754 0.016137 -0.000386
13.50799 12.13098 9.93425 -0.007381 0.000533 -0.004869
3.59859 0.33039 11.53779 -0.004467 -0.006161 -0.003445
4.77091 11.68634 11.02968 -0.001265 -0.003776 -0.006450
13.30179 3.36657 11.21649 -0.001717 0.004507 0.003822
11.58009 3.42706 9.42473 -0.009498 0.002422 -0.001253
1.17695 5.01167 6.92086 0.000920 -0.001243 -0.000990
2.91367 4.39941 8.57364 0.009934 -0.003657 -0.006492
11.88100 7.29200 3.71850 -0.005973 -0.001091 0.006791
9.78700 8.42094 8.21671 -0.003296 0.002204 -0.003048
7.83811 10.64401 2.44841 0.003598 0.001305 0.009729
6.40899 12.53511 1.73139 -0.000681 0.002752 0.001524
7.89463 1.43305 5.00332 -0.000221 -0.002523 -0.002363
9.33625 13.00444 5.72905 0.000431 -0.004773 0.001944
4.03385 2.70129 3.04138 0.008499 -0.001366 0.001295
2.85835 3.44652 0.96627 0.004098 0.000541 0.005187
5.90659 1.54305 12.04984 -0.005680 -0.002740 0.006717
7.10088 0.86712 0.62128 0.000472 -0.004282 -0.000315
11.34462 6.63363 10.34901 0.002382 -0.004273 0.000047
3.78124 2.87137 12.20200 -0.004190 -0.000407 0.007717
-----------------------------------------------------------------------------------
total drift: -0.017071 -0.034304 0.045592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6113673115 eV
energy without entropy= -1428.6602027045 energy(sigma->0) = -1428.62764578
d Force = 0.3972996E-03[ 0.260E-03, 0.535E-03] d Energy = 0.4143510E-03-0.171E-04
d Force =-0.1524698E+01[-0.152E+01,-0.152E+01] d Ewald =-0.1524697E+01-0.955E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000414 1 .order -0.000397 -0.000535 -0.000260
(g-gl).g = 0.184E-02 g.g = 0.191E-02 gl.gl = 0.229E-02
g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho =-0.806E-04
gamma = 0.80621
trial = 0.28982
opt step = 0.56276 (harmonic = 0.56276) maximal distance =0.00202132
next E = -1428.611472 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2805593E-04 (-0.9096819E-02)
number of electron 691.9999991 magnetization
augmentation part 29.5040799 magnetization
free energy = -0.142861134910E+04 energy without entropy= -0.142866013398E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1573694E-03 (-0.1959967E-03)
number of electron 691.9999991 magnetization
augmentation part 29.5036256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
0.9990
free energy = -0.142861150647E+04 energy without entropy= -0.142866028225E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.8196002E-05 (-0.5460735E-05)
number of electron 691.9999991 magnetization
augmentation part 29.5036256 magnetization
free energy = -0.142861149828E+04 energy without entropy= -0.142866026971E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1538 2 -55.2419 3 -55.2593 4 -57.1761 5 -55.1042
6 -55.3072 7 -55.3241 8 -55.2096 9 -57.2455 10 -57.2643
11 -55.3606 12 -54.4446 13 -54.3247 14 -55.8753 15 -54.3797
16 -54.4948 17 -55.6906 18 -54.2714 19 -54.3683 20 -55.4151
21 -54.4208 22 -54.2608 23 -57.4329 24 -55.5434 25 -55.5396
26 -57.4758 27 -55.4440 28 -55.5504 29 -55.5141 30 -55.3642
31 -57.4087 32 -57.4582 33 -55.3337 34 -54.1351 35 -54.0850
36 -55.4468 37 -53.8987 38 -54.1592 39 -55.5920 40 -54.1603
41 -54.3252 42 -55.2717 43 -54.2844 44 -54.1413 45 -57.3174
46 -55.3448 47 -55.4266 48 -57.3117 49 -55.2965 50 -55.4991
51 -55.2664 52 -55.2136 53 -56.9559 54 -57.5131 55 -55.3893
56 -54.2210 57 -54.3089 58 -55.7196 59 -54.1962 60 -54.2903
61 -56.0000 62 -54.4022 63 -54.5800 64 -55.4262 65 -54.6844
66 -54.5278 67 -57.2360 68 -55.4058 69 -55.4046 70 -57.2953
71 -55.2464 72 -55.3512 73 -55.3965 74 -55.3281 75 -57.3371
76 -57.1864 77 -55.3289 78 -54.1886 79 -54.2400 80 -55.7669
81 -54.1529 82 -54.2047 83 -56.4595 84 -55.0445 85 -55.0385
86 -56.0552 87 -55.1949 88 -54.6367 89 -57.8775 90 -55.6098
91 -55.6161 92 -57.7280 93 -55.4250 94 -55.4510 95 -55.4330
96 -55.4115 97 -57.3569 98 -57.3028 99 -55.4617 100 -54.5571
101 -54.4431 102 -55.8752 103 -54.3266 104 -54.5341 105 -55.4765
106 -53.8037 107 -53.8641 108 -53.6706 109 -53.9959 110 -54.0604
111 -70.2796 112 -70.6190 113 -70.9183 114 -70.8803 115 -70.7000
116 -70.5770 117 -70.6102 118 -70.7071 119 -71.1989 120 -70.8049
121 -77.2646 122 -75.8459 123 -75.8207 124 -75.9478 125 -76.0019
126 -76.8729 127 -76.1042 128 -76.1935 129 -76.1489 130 -76.1590
131 -77.3147 132 -76.0946 133 -75.9464 134 -75.5384 135 -75.7590
136 -77.1972 137 -75.8638 138 -76.0305 139 -76.0216 140 -75.8913
141 -77.1383 142 -76.6955 143 -76.4492 144 -76.0716 145 -75.9911
146 -37.9638 147 -38.1125 148 -37.6289 149 -37.6401 150 -37.7582
151 -37.7689 152 -37.4946 153 -37.5142 154 -37.7518 155 -37.6557
156 -38.4119 157 -38.2204 158 -37.2920 159 -37.4207 160 -36.9683
161 -37.2908 162 -37.3515 163 -37.4329 164 -37.5893 165 -37.4536
166 -38.2936 167 -38.1240 168 -37.2553 169 -37.7356 170 -37.4246
171 -37.4492 172 -37.6315 173 -37.7382 174 -38.0396 175 -37.8746
176 -38.1746 177 -38.2666 178 -37.2796 179 -37.6886 180 -37.3829
181 -37.2129 182 -37.8880 183 -38.1193 184 -38.1960 185 -37.7544
186 -38.3343 187 -38.3717 188 -37.7109 189 -37.7531 190 -37.6082
191 -37.8224 192 -36.8997 193 -37.0519 194 -37.3490 195 -37.5881
196 -39.8588 197 -36.8291
E-fermi : -0.4021 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9898 2.00000
2 -22.6673 2.00000
3 -22.6569 2.00000
4 -22.6265 2.00000
5 -22.6233 2.00000
6 -22.5781 2.00000
7 -22.5574 2.00000
8 -22.5355 2.00000
9 -22.4663 2.00000
10 -22.4451 2.00000
11 -22.4061 2.00000
12 -22.3955 2.00000
13 -22.3559 2.00000
14 -22.2898 2.00000
15 -22.2277 2.00000
16 -22.1040 2.00000
17 -22.0889 2.00000
18 -21.9817 2.00000
19 -21.9328 2.00000
20 -21.8946 2.00000
21 -21.8867 2.00000
22 -21.8703 2.00000
23 -21.8032 2.00000
24 -21.7440 2.00000
25 -21.4868 2.00000
26 -20.2782 2.00000
27 -19.9521 2.00000
28 -19.8896 2.00000
29 -19.8726 2.00000
30 -19.7737 2.00000
31 -19.7351 2.00000
32 -19.7286 2.00000
33 -19.6972 2.00000
34 -19.6531 2.00000
35 -19.3875 2.00000
36 -18.1644 2.00000
37 -18.1032 2.00000
38 -17.9742 2.00000
39 -17.9319 2.00000
40 -17.7527 2.00000
41 -17.2829 2.00000
42 -17.1343 2.00000
43 -17.1158 2.00000
44 -16.9767 2.00000
45 -16.9042 2.00000
46 -16.8458 2.00000
47 -16.7678 2.00000
48 -16.6909 2.00000
49 -16.5927 2.00000
50 -16.4052 2.00000
51 -16.0232 2.00000
52 -15.9563 2.00000
53 -15.8625 2.00000
54 -15.7554 2.00000
55 -15.6236 2.00000
56 -15.3631 2.00000
57 -15.2733 2.00000
58 -15.2516 2.00000
59 -15.0667 2.00000
60 -15.0094 2.00000
61 -14.9906 2.00000
62 -14.7837 2.00000
63 -14.7535 2.00000
64 -14.7242 2.00000
65 -14.4248 2.00000
66 -14.3363 2.00000
67 -14.2953 2.00000
68 -14.2214 2.00000
69 -14.1991 2.00000
70 -14.1772 2.00000
71 -14.0873 2.00000
72 -14.0331 2.00000
73 -13.9912 2.00000
74 -13.9741 2.00000
75 -13.9291 2.00000
76 -13.8714 2.00000
77 -13.7161 2.00000
78 -13.6484 2.00000
79 -13.4945 2.00000
80 -13.3886 2.00000
81 -13.0449 2.00000
82 -12.9228 2.00000
83 -12.8846 2.00000
84 -12.7837 2.00000
85 -12.6642 2.00000
86 -12.5657 2.00000
87 -12.5477 2.00000
88 -12.5073 2.00000
89 -12.4495 2.00000
90 -12.2896 2.00000
91 -12.1724 2.00000
92 -12.0012 2.00000
93 -11.9667 2.00000
94 -11.7414 2.00000
95 -11.7016 2.00000
96 -11.6228 2.00000
97 -11.4629 2.00000
98 -11.4509 2.00000
99 -11.3260 2.00000
100 -11.2105 2.00000
101 -11.1704 2.00000
102 -11.0748 2.00000
103 -11.0428 2.00000
104 -10.9953 2.00000
105 -10.9752 2.00000
106 -10.9000 2.00000
107 -10.8374 2.00000
108 -10.6905 2.00000
109 -10.6514 2.00000
110 -10.5732 2.00000
111 -10.5481 2.00000
112 -10.5320 2.00000
113 -10.4229 2.00000
114 -10.3779 2.00000
115 -10.3362 2.00000
116 -10.2699 2.00000
117 -10.2668 2.00000
118 -10.2029 2.00000
119 -10.1867 2.00000
120 -10.1048 2.00000
121 -10.0566 2.00000
122 -10.0049 2.00000
123 -9.9214 2.00000
124 -9.8023 2.00000
125 -9.7141 2.00000
126 -9.5729 2.00000
127 -9.4746 2.00000
128 -9.4214 2.00000
129 -9.3317 2.00000
130 -9.2211 2.00000
131 -9.1766 2.00000
132 -9.1185 2.00000
133 -9.0968 2.00000
134 -9.0439 2.00000
135 -8.9512 2.00000
136 -8.8617 2.00000
137 -8.8183 2.00000
138 -8.8025 2.00000
139 -8.7903 2.00000
140 -8.7084 2.00000
141 -8.6977 2.00000
142 -8.4688 2.00000
143 -8.4051 2.00000
144 -8.3485 2.00000
145 -8.2854 2.00000
146 -8.1404 2.00000
147 -8.1057 2.00000
148 -8.0789 2.00000
149 -8.0108 2.00000
150 -7.9030 2.00000
151 -7.8615 2.00000
152 -7.8422 2.00000
153 -7.7982 2.00000
154 -7.7854 2.00000
155 -7.7105 2.00000
156 -7.6687 2.00000
157 -7.6247 2.00000
158 -7.5724 2.00000
159 -7.5256 2.00000
160 -7.4230 2.00000
161 -7.3889 2.00000
162 -7.3441 2.00000
163 -7.2964 2.00000
164 -7.2152 2.00000
165 -7.1951 2.00000
166 -7.1590 2.00000
167 -7.1391 2.00000
168 -7.1229 2.00000
169 -7.1148 2.00000
170 -7.0987 2.00000
171 -7.0552 2.00000
172 -7.0324 2.00000
173 -7.0228 2.00000
174 -7.0024 2.00000
175 -6.9625 2.00000
176 -6.9358 2.00000
177 -6.9128 2.00000
178 -6.8897 2.00000
179 -6.8547 2.00000
180 -6.8231 2.00000
181 -6.8124 2.00000
182 -6.7960 2.00000
183 -6.7486 2.00000
184 -6.7409 2.00000
185 -6.6909 2.00000
186 -6.6846 2.00000
187 -6.6602 2.00000
188 -6.6370 2.00000
189 -6.5892 2.00000
190 -6.5721 2.00000
191 -6.5243 2.00000
192 -6.4781 2.00000
193 -6.4592 2.00000
194 -6.4394 2.00000
195 -6.3983 2.00000
196 -6.3803 2.00000
197 -6.3774 2.00000
198 -6.3551 2.00000
199 -6.3351 2.00000
200 -6.2934 2.00000
201 -6.2700 2.00000
202 -6.2282 2.00000
203 -6.1969 2.00000
204 -6.1832 2.00000
205 -6.1456 2.00000
206 -6.1269 2.00000
207 -6.1050 2.00000
208 -6.0986 2.00000
209 -6.0510 2.00000
210 -6.0268 2.00000
211 -6.0051 2.00000
212 -5.9930 2.00000
213 -5.9515 2.00000
214 -5.9443 2.00000
215 -5.9204 2.00000
216 -5.9059 2.00000
217 -5.8911 2.00000
218 -5.8696 2.00000
219 -5.8526 2.00000
220 -5.8261 2.00000
221 -5.7997 2.00000
222 -5.7689 2.00000
223 -5.7572 2.00000
224 -5.7123 2.00000
225 -5.6926 2.00000
226 -5.6819 2.00000
227 -5.6393 2.00000
228 -5.6176 2.00000
229 -5.5766 2.00000
230 -5.5509 2.00000
231 -5.5325 2.00000
232 -5.5200 2.00000
233 -5.5165 2.00000
234 -5.4621 2.00000
235 -5.4503 2.00000
236 -5.3995 2.00000
237 -5.3788 2.00000
238 -5.3580 2.00000
239 -5.3289 2.00000
240 -5.3100 2.00000
241 -5.2850 2.00000
242 -5.2567 2.00000
243 -5.2405 2.00000
244 -5.2106 2.00000
245 -5.1905 2.00000
246 -5.1793 2.00000
247 -5.1181 2.00000
248 -5.1033 2.00000
249 -5.0944 2.00000
250 -5.0783 2.00000
251 -5.0568 2.00000
252 -5.0129 2.00000
253 -4.9799 2.00000
254 -4.9659 2.00000
255 -4.9391 2.00000
256 -4.9183 2.00000
257 -4.8525 2.00000
258 -4.8414 2.00000
259 -4.8175 2.00000
260 -4.7839 2.00000
261 -4.7711 2.00000
262 -4.7378 2.00000
263 -4.6946 2.00000
264 -4.6442 2.00000
265 -4.6295 2.00000
266 -4.5626 2.00000
267 -4.4918 2.00000
268 -4.4002 2.00000
269 -4.3429 2.00000
270 -4.3172 2.00000
271 -4.2935 2.00000
272 -4.1489 2.00000
273 -4.1447 2.00000
274 -4.1122 2.00000
275 -4.0816 2.00000
276 -3.9941 2.00000
277 -3.9930 2.00000
278 -3.8708 2.00000
279 -3.8149 2.00000
280 -3.7135 2.00000
281 -3.6093 2.00000
282 -3.5657 2.00000
283 -3.4518 2.00000
284 -3.4449 2.00000
285 -3.4261 2.00000
286 -3.4078 2.00000
287 -3.2727 2.00000
288 -3.1350 2.00000
289 -3.0652 2.00000
290 -2.9884 2.00000
291 -2.9316 2.00000
292 -2.9052 2.00000
293 -2.8727 2.00000
294 -2.8684 2.00000
295 -2.8494 2.00000
296 -2.8128 2.00000
297 -2.7840 2.00000
298 -2.7564 2.00000
299 -2.7437 2.00000
300 -2.6821 2.00000
301 -2.6372 2.00000
302 -2.6292 2.00000
303 -2.6014 2.00000
304 -2.5632 2.00000
305 -2.5166 2.00000
306 -2.4938 2.00000
307 -2.4753 2.00000
308 -2.3918 2.00000
309 -2.3794 2.00000
310 -2.3736 2.00000
311 -2.3574 2.00000
312 -2.3230 2.00000
313 -2.3005 2.00000
314 -2.2937 2.00000
315 -2.2371 2.00000
316 -2.2231 2.00000
317 -2.1904 2.00000
318 -2.0781 2.00000
319 -1.9919 2.00000
320 -1.9397 2.00000
321 -1.8993 2.00000
322 -1.8637 2.00000
323 -1.8508 2.00000
324 -1.8178 2.00000
325 -1.8072 2.00000
326 -1.7949 2.00000
327 -1.7780 2.00000
328 -1.7472 2.00000
329 -1.6902 2.00000
330 -1.6477 2.00000
331 -1.6427 2.00000
332 -1.5659 2.00000
333 -1.5547 2.00000
334 -1.5083 2.00000
335 -1.4999 2.00000
336 -1.4738 2.00000
337 -1.4569 2.00000
338 -1.4139 2.00000
339 -1.3930 2.00000
340 -1.3189 2.00000
341 -1.2108 2.00000
342 -0.9010 2.00238
343 -0.7281 2.04337
344 -0.6541 2.07055
345 -0.5606 1.97622
346 -0.5387 1.90748
347 0.4900 -0.00000
348 0.5890 -0.00000
349 0.7878 -0.00000
350 0.8439 -0.00000
351 1.0226 -0.00000
352 1.1486 -0.00000
353 1.6038 -0.00000
354 1.6194 -0.00000
355 1.7696 -0.00000
356 1.7941 -0.00000
357 1.8463 -0.00000
358 1.9104 -0.00000
359 1.9253 -0.00000
360 2.1147 -0.00000
361 2.1742 -0.00000
362 2.6817 -0.00000
363 2.9168 -0.00000
364 3.0125 -0.00000
365 3.0238 -0.00000
366 3.0768 -0.00000
367 3.1640 -0.00000
368 3.1901 -0.00000
369 3.2215 -0.00000
370 3.3015 -0.00000
371 3.3142 -0.00000
372 3.3538 -0.00000
373 3.3794 -0.00000
374 3.4740 -0.00000
375 3.5430 -0.00000
376 3.5477 -0.00000
377 3.5852 -0.00000
378 3.6101 -0.00000
379 3.6855 -0.00000
380 3.7736 -0.00000
381 3.8124 -0.00000
382 3.9884 -0.00000
383 4.0718 -0.00000
384 4.1677 -0.00000
385 4.3964 -0.00000
386 4.5618 -0.00000
387 4.5972 -0.00000
388 4.6275 -0.00000
389 4.6504 -0.00000
390 4.6661 -0.00000
391 4.7220 -0.00000
392 4.7568 -0.00000
393 4.7967 -0.00000
394 4.8192 -0.00000
395 4.8672 -0.00000
396 4.9355 0.00000
397 4.9541 0.00000
398 4.9818 0.00000
399 5.0040 0.00000
400 5.0266 0.00000
401 5.0403 0.00000
402 5.0873 0.00000
403 5.1021 0.00000
404 5.1338 0.00000
405 5.2175 0.00000
406 5.2393 0.00000
407 5.3641 0.00000
408 5.4131 0.00000
409 5.4602 0.00000
410 5.5270 0.00000
411 5.6006 0.00000
412 5.6613 0.00000
413 5.7006 0.00000
414 5.7951 0.00000
415 5.8723 0.00000
416 5.9383 0.00000
417 5.9812 0.00000
418 6.0778 0.00000
419 6.1455 0.00000
420 6.1664 0.00000
421 6.2099 0.00000
422 6.2718 0.00000
423 6.3206 0.00000
424 6.3552 0.00000
425 6.3614 0.00000
426 6.4266 0.00000
427 6.5080 0.00000
428 6.5560 0.00000
429 6.5903 0.00000
430 6.6660 0.00000
431 6.6976 0.00000
432 6.7129 0.00000
433 6.7274 0.00000
434 6.7733 0.00000
435 6.7875 0.00000
436 6.8464 0.00000
437 6.8785 0.00000
438 6.9099 0.00000
439 6.9299 0.00000
440 6.9911 0.00000
441 6.9984 0.00000
442 7.0305 0.00000
443 7.0729 0.00000
444 7.1279 0.00000
445 7.1380 0.00000
446 7.1709 0.00000
447 7.1908 0.00000
448 7.2214 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.451 -0.030 -0.313 -0.105 -0.003 -0.070
-4.357 2.232 0.285 0.051 0.240 0.067 0.003 0.046
-0.451 0.285 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.030 0.051 -0.201 1.398 0.207 -0.039 0.119 0.027
-0.313 0.240 0.248 0.207 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3745.32950 108.71959 -2966.75387 -201.37813 2267.31189 1115.67518
Hartree 6033.93555 9685.23644 6537.00601 -321.68104 1159.84726 204.77399
E(xc) -2772.18276 -2774.25614 -2772.01557 0.97868 5.80188 4.88379
Local -10916.78585-18517.50376-12259.89194 549.67113 -3355.85633 -1241.28621
n-local -1259.90280 -1258.39329 -1257.53826 -8.15110 0.02081 -5.18867
augment 137.09637 139.37213 140.85508 -0.36688 2.27387 0.26358
Kinetic 11606.78100 11703.44628 11662.51466 -16.88706 -81.22145 -74.96281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5736082 -17.5643733 -20.0095068 2.1855927 -1.8220708 4.1588508
in kB -13.4177810 -11.4552057 -13.0498830 1.4254089 -1.1883257 2.7123366
external PRESSURE = -12.6409566 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 -.132E+02 -.766E+02 0.516E+02 0.143E+02 0.788E+02 -.355E+01 -.114E+01 -.226E+01 -.179E-02 0.903E-03 -.409E-02
-.555E+02 0.702E+02 -.960E+02 0.560E+02 -.709E+02 0.966E+02 -.519E+00 0.653E+00 -.586E+00 0.167E-04 0.607E-03 -.236E-02
-.519E+02 -.254E+02 -.186E+02 0.525E+02 0.265E+02 0.184E+02 -.610E+00 -.105E+01 0.203E+00 -.121E-02 0.158E-02 -.253E-02
-.293E+02 -.326E+01 -.321E+01 0.328E+02 0.409E+01 0.585E+01 -.355E+01 -.844E+00 -.264E+01 -.370E-02 -.868E-04 -.179E-02
-.546E+02 -.763E+02 -.435E+01 0.548E+02 0.797E+02 0.268E+01 -.170E+00 -.339E+01 0.167E+01 0.852E-04 0.228E-02 -.804E-03
-.595E+02 -.801E+01 0.241E+01 0.590E+02 0.849E+01 -.355E+01 0.532E+00 -.483E+00 0.114E+01 0.107E-03 0.592E-03 -.933E-03
-.399E+02 0.109E+03 -.433E+02 0.394E+02 -.110E+03 0.430E+02 0.452E+00 0.108E+01 0.272E+00 0.117E-02 0.132E-02 -.128E-02
-.357E+02 0.149E+03 -.125E+03 0.355E+02 -.152E+03 0.126E+03 0.254E+00 0.294E+01 -.119E+01 0.110E-02 0.320E-03 -.166E-02
-.995E+01 0.694E+02 0.263E+02 0.743E+01 -.702E+02 -.298E+02 0.253E+01 0.783E+00 0.346E+01 0.340E-02 0.110E-02 -.449E-04
-.447E+02 0.226E+02 0.218E+02 0.418E+02 -.246E+02 -.247E+02 0.289E+01 0.194E+01 0.286E+01 0.237E-02 0.183E-03 0.975E-03
-.337E+02 0.228E+02 0.822E+01 0.350E+02 -.203E+02 -.267E+01 -.133E+01 -.252E+01 -.554E+01 0.160E-02 -.140E-02 0.172E-02
-.977E+02 -.437E+02 0.117E+03 0.993E+02 0.444E+02 -.118E+03 -.153E+01 -.696E+00 0.129E+01 0.541E-03 -.201E-02 0.164E-02
-.617E+02 -.901E+02 0.925E+02 0.636E+02 0.916E+02 -.931E+02 -.195E+01 -.145E+01 0.604E+00 -.152E-02 -.134E-02 0.228E-02
0.361E+02 -.345E+01 0.101E+03 -.362E+02 0.222E+00 -.108E+03 0.125E+00 0.323E+01 0.674E+01 0.122E-02 0.146E-03 0.152E-02
0.147E+03 0.609E+02 -.539E+01 -.149E+03 -.615E+02 0.644E+01 0.135E+01 0.622E+00 -.105E+01 0.108E-02 -.411E-03 0.103E-02
0.129E+03 0.997E+02 0.405E+01 -.130E+03 -.101E+03 -.404E+01 0.147E+01 0.905E+00 -.101E-01 0.258E-02 -.149E-02 0.185E-03
-.132E+02 -.724E+02 0.709E+02 0.169E+02 0.789E+02 -.692E+02 -.362E+01 -.654E+01 -.171E+01 -.104E-03 -.234E-02 0.454E-03
-.104E+03 0.102E+02 0.629E+02 0.106E+03 -.118E+02 -.632E+02 -.195E+01 0.161E+01 0.277E+00 -.154E-02 0.809E-05 -.392E-03
-.140E+03 -.166E+02 0.236E+02 0.142E+03 0.161E+02 -.240E+02 -.226E+01 0.416E+00 0.338E+00 -.274E-02 -.915E-04 -.197E-02
-.257E+02 -.243E+01 0.364E+02 0.232E+02 -.293E+01 -.396E+02 0.254E+01 0.537E+01 0.314E+01 -.790E-03 -.893E-03 -.145E-02
0.632E+02 -.843E+02 0.127E+02 -.647E+02 0.852E+02 -.119E+02 0.144E+01 -.847E+00 -.730E+00 0.226E-03 -.142E-02 -.121E-02
0.924E+02 -.606E+02 0.643E+02 -.944E+02 0.606E+02 -.644E+02 0.200E+01 -.584E-01 0.596E-01 -.863E-04 -.989E-03 0.404E-03
-.346E+02 -.165E+02 -.263E+02 0.355E+02 0.200E+02 0.286E+02 -.925E+00 -.353E+01 -.232E+01 0.472E-03 -.177E-03 -.190E-02
-.432E+02 0.293E+02 -.467E+02 0.441E+02 -.293E+02 0.476E+02 -.957E+00 -.312E-01 -.916E+00 0.523E-03 -.937E-03 -.242E-02
0.351E+02 -.470E+02 -.112E+02 -.356E+02 0.481E+02 0.115E+02 0.470E+00 -.110E+01 -.337E+00 0.353E-03 -.205E-03 -.749E-03
-.288E+02 -.311E+02 -.226E+02 0.304E+02 0.341E+02 0.255E+02 -.158E+01 -.295E+01 -.296E+01 0.159E-02 -.231E-03 -.223E-02
0.107E+03 -.649E+02 -.271E+01 -.109E+03 0.667E+02 0.144E+01 0.231E+01 -.179E+01 0.127E+01 -.177E-02 -.129E-02 0.810E-03
0.988E+02 -.196E+02 -.288E+02 -.997E+02 0.196E+02 0.280E+02 0.904E+00 -.366E-02 0.762E+00 -.384E-03 -.175E-03 0.234E-02
0.291E+02 0.531E+02 -.656E+02 -.287E+02 -.543E+02 0.655E+02 -.386E+00 0.125E+01 0.123E+00 -.147E-02 0.891E-03 -.824E-03
-.476E+02 0.837E+02 -.774E+02 0.501E+02 -.859E+02 0.790E+02 -.247E+01 0.214E+01 -.167E+01 0.128E-02 0.587E-03 -.141E-02
0.830E+02 0.261E+02 -.409E+02 -.850E+02 -.291E+02 0.384E+02 0.205E+01 0.298E+01 0.247E+01 -.215E-02 0.903E-03 0.138E-03
0.656E+02 0.178E+02 -.495E+02 -.669E+02 -.215E+02 0.478E+02 0.128E+01 0.372E+01 0.173E+01 -.337E-02 -.154E-02 0.240E-02
0.788E+02 -.557E+02 -.583E+02 -.746E+02 0.612E+02 0.591E+02 -.419E+01 -.548E+01 -.863E+00 -.111E-02 0.137E-02 0.116E-02
0.267E+02 0.601E+02 -.142E+03 -.263E+02 -.615E+02 0.144E+03 -.405E+00 0.134E+01 -.252E+01 -.470E-03 -.240E-03 0.146E-02
-.400E+02 0.547E+02 -.125E+03 0.411E+02 -.552E+02 0.127E+03 -.106E+01 0.471E+00 -.147E+01 0.898E-03 0.145E-02 0.615E-04
0.710E+02 0.120E+02 -.252E+01 -.764E+02 -.167E+02 0.228E+01 0.540E+01 0.468E+01 0.240E+00 -.160E-03 0.543E-03 0.483E-03
0.117E+03 -.868E+02 0.778E+02 -.117E+03 0.894E+02 -.799E+02 0.629E+00 -.260E+01 0.215E+01 -.287E-03 0.208E-02 0.314E-02
0.135E+03 -.807E+02 0.659E+02 -.136E+03 0.816E+02 -.679E+02 0.108E+01 -.969E+00 0.205E+01 -.198E-02 0.397E-03 0.349E-02
-.425E+02 -.860E+01 -.548E+02 0.442E+02 0.108E+02 0.612E+02 -.171E+01 -.223E+01 -.640E+01 0.847E-03 0.120E-02 -.918E-03
-.163E+03 0.323E+01 0.274E+01 0.165E+03 -.388E+01 -.388E+01 -.204E+01 0.648E+00 0.115E+01 -.183E-02 0.242E-02 0.213E-03
-.189E+03 -.178E+02 -.244E+02 0.191E+03 0.174E+02 0.245E+02 -.219E+01 0.383E+00 -.119E+00 -.171E-02 0.161E-02 -.392E-04
-.769E+02 -.296E+02 0.198E+02 0.762E+02 0.286E+02 -.263E+02 0.706E+00 0.983E+00 0.651E+01 0.838E-03 0.781E-03 -.524E-03
0.807E+02 -.506E+02 -.401E+02 -.821E+02 0.511E+02 0.408E+02 0.142E+01 -.498E+00 -.658E+00 0.164E-02 -.175E-03 -.548E-03
0.130E+03 -.101E+02 -.153E+02 -.132E+03 0.104E+02 0.150E+02 0.214E+01 -.243E+00 0.312E+00 0.274E-02 -.150E-03 -.515E-04
-.294E+02 -.782E+01 -.354E+02 0.291E+02 0.980E+01 0.393E+02 0.246E+00 -.199E+01 -.389E+01 0.143E-02 -.101E-03 0.838E-03
0.485E+02 0.301E+02 0.847E+01 -.493E+02 -.304E+02 -.748E+01 0.836E+00 0.290E+00 -.987E+00 -.759E-03 0.158E-02 -.488E-03
-.521E+02 -.607E+02 0.580E+02 0.528E+02 0.617E+02 -.575E+02 -.628E+00 -.980E+00 -.471E+00 -.185E-02 0.213E-02 0.307E-03
-.406E+02 -.478E+02 0.124E+02 0.398E+02 0.485E+02 -.833E+01 0.759E+00 -.679E+00 -.409E+01 -.169E-02 0.926E-04 0.435E-03
-.103E+03 -.786E+02 0.989E+02 0.105E+03 0.804E+02 -.990E+02 -.243E+01 -.185E+01 0.123E+00 -.248E-02 0.238E-02 -.149E-02
-.199E+02 -.173E+02 0.918E+02 0.206E+02 0.172E+02 -.924E+02 -.792E+00 0.828E-01 0.613E+00 -.255E-02 0.200E-02 0.395E-03
0.114E+03 0.453E+02 0.794E+02 -.114E+03 -.460E+02 -.797E+02 0.907E+00 0.697E+00 0.313E+00 -.729E-03 0.240E-02 -.400E-03
0.139E+03 0.833E+02 0.268E+02 -.141E+03 -.856E+02 -.265E+02 0.258E+01 0.224E+01 -.251E+00 -.195E-02 0.458E-03 -.157E-03
0.742E+02 0.296E+02 0.627E+02 -.730E+02 -.307E+02 -.664E+02 -.122E+01 0.116E+01 0.359E+01 0.881E-03 -.961E-03 -.100E-02
-.180E+02 -.446E+02 0.122E+02 0.170E+02 0.480E+02 -.167E+02 0.100E+01 -.340E+01 0.451E+01 0.554E-03 -.537E-03 -.129E-03
0.378E+02 -.163E+02 -.691E+02 -.395E+02 0.180E+02 0.749E+02 0.172E+01 -.174E+01 -.572E+01 0.159E-02 -.125E-02 0.675E-03
0.161E+03 0.211E+02 0.524E+01 -.164E+03 -.218E+02 -.677E+01 0.245E+01 0.736E+00 0.152E+01 0.984E-03 -.162E-02 0.130E-02
0.157E+03 0.156E+02 -.277E+02 -.159E+03 -.162E+02 0.274E+02 0.154E+01 0.603E+00 0.241E+00 0.373E-02 -.219E-02 0.881E-03
-.154E+02 -.380E+02 -.259E+02 0.172E+02 0.362E+02 0.186E+02 -.178E+01 0.180E+01 0.727E+01 -.648E-04 -.263E-02 0.195E-02
-.151E+03 -.865E+02 -.125E+03 0.153E+03 0.872E+02 0.126E+03 -.172E+01 -.717E+00 -.885E+00 0.617E-03 -.274E-02 -.102E-02
-.144E+03 -.396E+02 -.996E+02 0.147E+03 0.393E+02 0.100E+03 -.229E+01 0.275E+00 -.339E+00 -.145E-02 -.141E-02 -.469E-03
0.282E+01 -.253E+02 -.157E+02 -.884E+01 0.287E+02 0.181E+02 0.602E+01 -.344E+01 -.242E+01 0.216E-02 -.129E-02 0.476E-04
0.370E+02 -.371E+02 0.105E+03 -.375E+02 0.376E+02 -.107E+03 0.457E+00 -.541E+00 0.261E+01 0.179E-02 -.482E-03 -.535E-04
0.972E+02 -.620E+02 0.128E+03 -.981E+02 0.630E+02 -.129E+03 0.889E+00 -.926E+00 0.111E+01 0.137E-02 0.462E-03 0.117E-02
0.311E+02 0.405E+02 0.476E+02 -.275E+02 -.444E+02 -.506E+02 -.365E+01 0.387E+01 0.305E+01 0.208E-02 -.374E-03 0.153E-02
-.168E+02 0.503E+02 -.115E+03 0.168E+02 -.501E+02 0.116E+03 0.418E-01 -.206E+00 -.930E+00 -.381E-03 0.943E-03 0.217E-02
-.758E+02 0.542E+02 -.952E+02 0.767E+02 -.550E+02 0.963E+02 -.963E+00 0.784E+00 -.113E+01 0.215E-02 -.186E-02 0.138E-02
0.561E+02 -.164E+01 0.400E+02 -.578E+02 0.433E+01 -.371E+02 0.167E+01 -.269E+01 -.281E+01 -.182E-02 0.133E-02 0.153E-02
0.829E+02 0.516E+02 0.436E+02 -.840E+02 -.522E+02 -.432E+02 0.111E+01 0.558E+00 -.407E+00 0.112E-02 0.792E-04 -.200E-02
-.302E+02 -.230E+02 0.198E+02 0.304E+02 0.239E+02 -.191E+02 -.156E+00 -.955E+00 -.671E+00 0.100E-02 0.169E-02 -.810E-03
0.395E+02 -.992E+01 0.202E+02 -.420E+02 0.117E+02 -.172E+02 0.245E+01 -.175E+01 -.306E+01 -.598E-03 0.132E-02 -.990E-03
-.117E+03 -.447E+02 -.464E+01 0.120E+03 0.468E+02 0.457E+01 -.265E+01 -.211E+01 0.646E-01 0.279E-02 0.747E-04 -.960E-03
-.799E+02 0.188E+02 -.191E+02 0.810E+02 -.185E+02 0.187E+02 -.108E+01 -.264E+00 0.354E+00 0.138E-03 0.704E-03 0.282E-02
0.578E+02 0.928E+02 0.478E+00 -.584E+02 -.935E+02 -.122E+01 0.562E+00 0.759E+00 0.740E+00 0.151E-02 0.356E-03 0.861E-03
0.139E+03 0.971E+02 0.388E+02 -.141E+03 -.989E+02 -.390E+02 0.239E+01 0.177E+01 0.193E+00 -.537E-03 0.129E-02 0.140E-02
-.737E+01 0.753E+02 0.281E+01 0.983E+01 -.776E+02 -.551E+01 -.248E+01 0.224E+01 0.269E+01 0.129E-02 0.129E-02 0.593E-03
-.532E+02 0.452E+02 -.430E+02 0.544E+02 -.481E+02 0.401E+02 -.119E+01 0.288E+01 0.293E+01 0.564E-03 -.773E-03 0.713E-03
-.185E+02 0.109E+01 -.745E+02 0.154E+02 0.424E+01 0.766E+02 0.300E+01 -.533E+01 -.209E+01 0.396E-03 0.522E-03 0.247E-02
0.771E+02 0.657E+02 0.535E+02 -.788E+02 -.673E+02 -.550E+02 0.179E+01 0.163E+01 0.148E+01 0.117E-02 -.378E-03 0.362E-02
0.716E+02 0.625E+02 0.151E+02 -.737E+02 -.634E+02 -.155E+02 0.208E+01 0.808E+00 0.333E+00 0.196E-02 0.142E-02 0.373E-02
-.751E+02 0.330E+02 -.640E+02 0.784E+02 -.395E+02 0.627E+02 -.332E+01 0.657E+01 0.134E+01 0.637E-04 0.127E-02 0.807E-03
-.144E+03 -.663E+02 -.144E+03 0.146E+03 0.675E+02 0.145E+03 -.172E+01 -.119E+01 -.882E+00 0.104E-02 0.190E-03 0.133E-02
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.148E+03 -.256E+01 -.114E+00 -.147E+01 -.684E-03 -.508E-03 0.213E-02
-.480E+02 -.556E+02 0.336E+02 0.450E+02 0.555E+02 -.375E+02 0.299E+01 0.102E+00 0.389E+01 -.333E-02 0.402E-03 0.126E-02
0.116E+01 -.709E+02 -.454E+02 -.497E+00 0.721E+02 0.474E+02 -.661E+00 -.121E+01 -.200E+01 0.191E-03 0.115E-02 -.230E-02
0.118E+03 0.230E+01 0.137E+02 -.120E+03 -.341E+01 -.129E+02 0.202E+01 0.110E+01 -.748E+00 0.155E-02 -.298E-03 0.172E-03
-.217E+02 0.842E+01 0.830E+02 0.253E+02 -.119E+02 -.794E+02 -.368E+01 0.349E+01 -.363E+01 0.645E-03 0.439E-03 0.714E-03
-.846E+02 -.706E+02 0.156E+03 0.862E+02 0.712E+02 -.158E+03 -.161E+01 -.619E+00 0.143E+01 -.166E-02 0.224E-03 0.248E-02
-.136E+03 -.557E+02 0.692E+02 0.139E+03 0.555E+02 -.693E+02 -.315E+01 0.188E+00 0.121E+00 -.240E-02 0.180E-02 0.379E-03
0.411E+02 -.240E+02 0.554E+02 -.417E+02 0.284E+02 -.578E+02 0.597E+00 -.440E+01 0.248E+01 -.366E-02 -.174E-02 -.419E-03
0.102E+02 -.262E+02 -.196E+02 -.109E+02 0.277E+02 0.196E+02 0.703E+00 -.151E+01 0.426E-01 -.477E-03 -.119E-02 0.101E-03
-.760E+02 0.717E+01 0.111E+03 0.761E+02 -.628E+01 -.112E+03 -.761E-01 -.885E+00 0.138E+01 -.911E-04 -.260E-03 0.234E-03
-.159E+02 -.260E+02 0.961E+02 0.136E+02 0.300E+02 -.977E+02 0.233E+01 -.401E+01 0.158E+01 -.527E-03 0.116E-03 0.465E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.896E+00 0.599E+00 0.295E+01 0.172E-02 0.396E-04 0.221E-03
-.104E+03 0.535E+02 0.797E+02 0.104E+03 -.543E+02 -.804E+02 -.512E+00 0.735E+00 0.718E+00 0.120E-02 0.139E-03 0.270E-03
-.438E+02 -.317E+01 -.803E+02 0.440E+02 0.285E+01 0.812E+02 -.201E+00 0.318E+00 -.831E+00 0.255E-02 -.820E-03 0.905E-03
0.247E+02 -.378E+02 -.135E+03 -.263E+02 0.387E+02 0.138E+03 0.161E+01 -.876E+00 -.266E+01 0.106E-02 0.607E-03 0.498E-04
-.175E+02 0.205E+02 -.451E+02 0.197E+02 -.241E+02 0.462E+02 -.225E+01 0.362E+01 -.110E+01 0.170E-02 0.724E-04 -.156E-03
-.275E+02 0.707E+02 0.359E+02 0.301E+02 -.737E+02 -.336E+02 -.251E+01 0.304E+01 -.235E+01 0.188E-03 -.215E-02 -.623E-03
0.402E+02 -.332E+02 0.618E+02 -.434E+02 0.381E+02 -.641E+02 0.316E+01 -.489E+01 0.234E+01 -.115E-03 -.361E-03 -.797E-03
0.658E+02 0.831E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.603E+00 0.163E+01 0.111E+01 0.534E-03 -.176E-02 -.125E-02
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.162E+03 0.987E+00 0.838E+00 0.172E+01 -.942E-03 -.124E-02 -.167E-02
0.184E+02 0.142E+02 0.303E+02 -.140E+02 -.197E+02 -.290E+02 -.432E+01 0.550E+01 -.134E+01 -.122E-03 -.204E-03 0.478E-03
-.900E+01 -.110E+03 -.658E+02 0.930E+01 0.112E+03 0.670E+02 -.308E+00 -.190E+01 -.126E+01 -.823E-04 0.273E-03 0.223E-03
-.452E+02 -.957E+02 -.716E+02 0.461E+02 0.963E+02 0.730E+02 -.908E+00 -.688E+00 -.135E+01 0.776E-03 -.661E-03 -.378E-03
0.632E+02 -.366E+01 0.322E+02 -.672E+02 0.559E+01 -.387E+02 0.406E+01 -.193E+01 0.648E+01 -.563E-03 0.488E-03 -.962E-03
0.113E+03 -.475E+02 -.871E+02 -.114E+03 0.485E+02 0.890E+02 0.188E+01 -.991E+00 -.190E+01 -.194E-02 0.419E-04 -.197E-02
0.109E+03 -.734E+02 -.421E+02 -.110E+03 0.741E+02 0.418E+02 0.986E+00 -.696E+00 0.324E+00 -.161E-02 0.140E-03 -.134E-02
0.455E+02 -.438E+02 0.305E+02 -.468E+02 0.446E+02 -.323E+02 0.127E+01 -.840E+00 0.174E+01 -.248E-03 0.167E-02 -.282E-02
-.276E+02 0.443E+02 0.589E+02 0.273E+02 -.441E+02 -.599E+02 0.309E+00 -.213E+00 0.110E+01 -.365E-03 0.192E-02 -.266E-02
-.616E+02 0.710E+02 0.540E+02 0.627E+02 -.714E+02 -.552E+02 -.107E+01 0.454E+00 0.123E+01 -.672E-03 0.143E-02 -.168E-03
0.109E+03 0.533E+01 0.641E+02 -.114E+03 -.516E+01 -.656E+02 0.489E+01 -.173E+00 0.152E+01 -.327E-02 0.347E-02 -.639E-02
-.131E+03 0.352E+02 -.898E+01 0.139E+03 -.364E+02 0.791E+01 -.830E+01 0.116E+01 0.107E+01 0.254E-02 -.576E-03 0.397E-05
-.402E+02 0.384E+02 0.496E+02 0.420E+02 -.400E+02 -.526E+02 -.172E+01 0.163E+01 0.304E+01 0.260E-02 -.292E-02 -.104E-02
0.824E+02 -.720E+02 -.120E+03 -.835E+02 0.745E+02 0.124E+03 0.106E+01 -.250E+01 -.470E+01 -.400E-02 -.205E-03 0.226E-02
-.973E+02 -.138E+02 0.724E+02 0.101E+03 0.127E+02 -.747E+02 -.354E+01 0.109E+01 0.235E+01 0.114E-02 0.169E-02 0.242E-02
0.702E+02 0.157E+01 -.741E+02 -.686E+02 -.300E+01 0.761E+02 -.164E+01 0.143E+01 -.200E+01 0.375E-02 -.213E-03 -.254E-02
0.311E+02 0.624E+02 0.116E+03 -.328E+02 -.641E+02 -.120E+03 0.168E+01 0.176E+01 0.352E+01 0.215E-02 -.611E-03 0.186E-02
-.298E+00 0.218E+02 -.136E+03 0.664E+00 -.223E+02 0.141E+03 -.368E+00 0.478E+00 -.541E+01 0.483E-02 0.261E-02 0.102E-02
0.879E+01 0.879E+02 0.823E+02 -.116E+02 -.945E+02 -.846E+02 0.279E+01 0.665E+01 0.226E+01 -.166E-02 -.172E-02 0.259E-02
0.652E+02 -.290E+02 0.679E+02 -.662E+02 0.297E+02 -.697E+02 0.102E+01 -.682E+00 0.177E+01 0.396E-03 -.167E-02 0.296E-03
0.134E+03 0.947E+01 0.201E+02 -.158E+03 -.247E+02 0.100E+02 0.245E+02 0.152E+02 -.301E+02 -.123E-02 -.674E-02 0.376E-02
0.656E+02 0.173E+03 -.169E+03 -.853E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.712E-02 0.333E-02 -.139E-01
0.709E+02 -.186E+03 0.238E+03 -.812E+02 0.228E+03 -.273E+03 0.103E+02 -.413E+02 0.350E+02 -.150E-01 0.112E-02 -.137E-02
-.282E+02 0.286E+03 -.142E+03 0.372E+02 -.329E+03 0.176E+03 -.905E+01 0.434E+02 -.344E+02 0.106E-01 -.189E-02 -.505E-02
-.169E+03 -.277E+03 0.213E+02 0.183E+03 0.331E+03 -.288E+02 -.140E+02 -.534E+02 0.744E+01 0.846E-02 0.779E-03 0.275E-02
-.643E+02 -.238E+02 0.106E+03 0.845E+02 0.359E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 0.244E-02 0.454E-02 -.165E-02
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.709E-03 0.439E-03 -.510E-02
0.160E+03 -.643E+02 0.175E+03 -.198E+03 0.810E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.532E-02 -.342E-02 -.123E-01
-.117E+03 0.834E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.178E+02 -.324E+02 -.504E-02 0.277E-02 0.394E-03
0.181E+03 -.204E+03 -.983E+02 -.214E+03 0.249E+03 0.891E+02 0.327E+02 -.442E+02 0.917E+01 -.166E-01 -.121E-01 0.994E-02
-.156E+03 -.254E+02 -.143E+03 0.187E+03 0.177E+02 0.171E+03 -.311E+02 0.767E+01 -.279E+02 0.595E-02 -.594E-02 0.584E-02
-.216E+02 0.217E+03 0.109E+02 -.524E+01 -.263E+03 -.209E+02 0.268E+02 0.460E+02 0.101E+02 0.106E-01 -.353E-02 0.240E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.444E-02 0.362E-02 0.429E-02
0.347E+03 0.131E+03 0.877E+01 -.397E+03 -.151E+03 0.905E+00 0.501E+02 0.200E+02 -.968E+01 -.249E-02 -.789E-02 0.351E-02
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.303E+03 -.315E+02 -.356E+01 -.409E+02 -.160E-01 0.897E-02 0.389E-02
-.212E+03 -.567E+02 -.193E+03 0.233E+03 0.829E+02 0.218E+03 -.209E+02 -.262E+02 -.249E+02 0.837E-02 0.853E-02 -.474E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.336E+02 0.443E+02 0.132E+02 -.110E-01 0.283E-02 0.541E-02
-.112E+03 -.677E+02 0.194E+03 0.156E+03 0.932E+02 -.213E+03 -.441E+02 -.254E+02 0.198E+02 0.381E-02 0.681E-02 -.132E-01
0.219E+03 0.160E+03 0.160E+02 -.269E+03 -.179E+03 -.680E+01 0.506E+02 0.188E+02 -.918E+01 -.371E-02 0.631E-02 0.251E-02
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.498E-02 -.675E-02 0.141E-02
0.113E+03 -.963E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.842E+01 -.275E+02 -.331E+02 -.265E-02 0.154E-02 0.507E-02
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.181E+03 0.256E+02 0.106E+02 -.454E+02 -.184E-01 -.714E-02 -.870E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.371E+02 0.308E-02 -.199E-02 0.574E-02
0.891E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.724E-02 0.489E-02 0.383E-02
-.120E+02 0.819E+02 0.273E+03 0.192E+02 -.813E+02 -.329E+03 -.713E+01 -.542E+00 0.559E+02 -.264E-02 -.744E-02 -.165E-02
-.106E+02 -.424E+02 0.241E+01 0.108E+02 0.479E+02 -.468E+01 -.220E+00 -.554E+01 0.228E+01 -.974E-04 0.408E-03 -.221E-03
-.435E+01 0.565E+02 -.476E+02 0.383E+01 -.618E+02 0.501E+02 0.521E+00 0.535E+01 -.244E+01 0.118E-03 -.310E-03 -.318E-03
-.424E+02 -.144E+02 0.543E+02 0.458E+02 0.158E+02 -.589E+02 -.340E+01 -.148E+01 0.455E+01 0.380E-03 0.457E-04 0.291E-03
-.246E+02 -.428E+02 0.189E+02 0.284E+02 0.472E+02 -.184E+02 -.384E+01 -.441E+01 -.460E+00 -.448E-03 -.978E-05 0.741E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.218E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 0.381E-04 -.187E-03 -.178E-03
0.566E+02 0.469E+02 -.289E+01 -.605E+02 -.512E+02 0.233E+01 0.394E+01 0.426E+01 0.568E+00 0.593E-03 -.690E-04 -.128E-04
-.351E+02 0.261E+02 0.196E+02 0.387E+02 -.304E+02 -.214E+02 -.360E+01 0.432E+01 0.181E+01 -.242E-03 -.300E-03 -.177E-03
-.641E+02 -.494E+01 -.112E+01 0.699E+02 0.514E+01 0.165E+01 -.585E+01 -.197E+00 -.532E+00 -.425E-04 -.996E-04 -.482E-03
0.292E+02 -.354E+02 -.112E+02 -.325E+02 0.396E+02 0.135E+02 0.335E+01 -.423E+01 -.225E+01 -.409E-03 -.447E-03 -.304E-03
0.443E+02 0.745E+00 0.176E+02 -.501E+02 -.155E+01 -.176E+02 0.579E+01 0.807E+00 0.221E-01 0.213E-03 -.536E-03 0.143E-04
0.401E+02 -.229E+02 0.233E+01 -.442E+02 0.263E+02 -.487E+01 0.416E+01 -.335E+01 0.253E+01 -.354E-03 -.451E-03 0.149E-03
-.239E+02 0.314E+02 -.248E+02 0.282E+02 -.346E+02 0.273E+02 -.427E+01 0.330E+01 -.250E+01 -.741E-05 0.224E-03 -.704E-03
-.258E+01 0.382E+02 -.614E+02 0.271E+01 -.427E+02 0.653E+02 -.133E+00 0.449E+01 -.397E+01 0.174E-03 0.359E-03 0.377E-03
-.433E+02 0.233E+02 -.559E+02 0.474E+02 -.235E+02 0.600E+02 -.408E+01 0.256E+00 -.415E+01 0.253E-04 0.382E-03 -.437E-03
0.326E+02 -.253E+02 0.333E+02 -.328E+02 0.300E+02 -.371E+02 0.271E+00 -.469E+01 0.371E+01 -.336E-03 0.512E-03 0.141E-03
0.408E+02 -.274E+02 0.349E+02 -.452E+02 0.280E+02 -.388E+02 0.438E+01 -.598E+00 0.391E+01 -.246E-03 -.373E-04 0.654E-03
-.563E+02 0.213E+01 0.157E+02 0.606E+02 -.351E+01 -.194E+02 -.433E+01 0.137E+01 0.370E+01 0.388E-03 0.480E-03 -.132E-03
-.713E+02 -.907E+01 -.119E+02 0.769E+02 0.927E+01 0.136E+02 -.560E+01 -.203E+00 -.167E+01 -.521E-04 0.201E-03 0.317E-03
0.456E+02 -.285E+02 -.236E+02 -.499E+02 0.301E+02 0.272E+02 0.431E+01 -.156E+01 -.358E+01 0.561E-04 0.618E-04 0.126E-03
0.753E+02 -.224E+01 0.937E+01 -.809E+02 0.186E+01 -.110E+02 0.560E+01 0.375E+00 0.167E+01 0.180E-03 -.229E-03 -.131E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.468E+01 -.361E+01 0.257E+00 -.524E-03 0.389E-03 0.121E-03
0.486E+02 0.326E+02 -.596E+01 -.533E+02 -.362E+02 0.618E+01 0.469E+01 0.359E+01 -.221E+00 0.121E-03 0.147E-03 0.173E-03
0.658E+02 0.177E+02 0.129E+02 -.699E+02 -.199E+02 -.166E+02 0.415E+01 0.218E+01 0.376E+01 -.211E-03 -.347E-03 0.622E-04
0.657E+02 0.126E+02 -.857E+01 -.713E+02 -.129E+02 0.101E+02 0.558E+01 0.254E+00 -.155E+01 0.176E-03 -.148E-03 0.716E-03
-.623E+02 -.321E+02 -.496E+02 0.663E+02 0.338E+02 0.534E+02 -.403E+01 -.167E+01 -.385E+01 0.711E-03 -.370E-03 -.273E-03
-.711E+02 -.837E+01 -.316E+02 0.769E+02 0.812E+01 0.303E+02 -.576E+01 0.247E+00 0.133E+01 0.209E-03 -.294E-03 -.996E-03
0.116E+02 -.704E+01 0.423E+02 -.109E+02 0.735E+01 -.482E+02 -.751E+00 -.309E+00 0.588E+01 0.594E-03 -.259E-03 0.385E-03
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.333E+01 0.247E-03 0.270E-03 -.711E-04
-.181E+01 0.146E+02 -.595E+02 0.135E+01 -.144E+02 0.652E+02 0.458E+00 -.219E+00 -.568E+01 0.203E-03 0.182E-03 0.593E-04
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.265E+01 -.320E+01 -.931E-04 -.799E-04 -.102E-03
-.406E+02 -.253E+02 -.975E+01 0.453E+02 0.289E+02 0.985E+01 -.472E+01 -.359E+01 -.104E+00 0.235E-03 -.370E-03 -.239E-03
0.556E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.185E+02 0.484E+01 0.338E+01 0.118E+00 -.331E-03 0.190E-03 0.285E-03
0.413E+02 0.313E+02 0.386E+02 -.445E+02 -.357E+02 -.410E+02 0.321E+01 0.446E+01 0.241E+01 -.166E-03 -.128E-03 0.404E-03
0.479E+02 0.296E+02 0.113E+02 -.538E+02 -.297E+02 -.122E+02 0.589E+01 0.484E-01 0.827E+00 -.395E-04 0.532E-03 0.846E-03
-.455E+02 -.333E+02 -.477E+02 0.483E+02 0.375E+02 0.505E+02 -.281E+01 -.427E+01 -.279E+01 0.475E-03 -.545E-03 -.920E-04
-.680E+02 -.698E+01 -.524E+02 0.737E+02 0.632E+01 0.540E+02 -.576E+01 0.652E+00 -.156E+01 -.416E-03 -.972E-04 0.371E-03
0.634E+01 -.261E+02 -.576E+02 -.805E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.518E+01 -.552E-04 -.194E-04 -.376E-03
0.734E+02 0.116E+02 -.689E-01 -.792E+02 -.124E+02 0.121E+01 0.573E+01 0.808E+00 -.114E+01 0.189E-03 0.219E-03 -.455E-03
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.152E+01 -.249E+01 0.515E+01 0.138E-03 0.418E-04 0.107E-04
-.418E+02 -.184E+02 0.143E+02 0.475E+02 0.195E+02 -.153E+02 -.576E+01 -.110E+01 0.988E+00 -.533E-03 0.273E-03 0.177E-03
-.408E+02 0.215E+02 0.633E+02 0.432E+02 -.229E+02 -.685E+02 -.234E+01 0.134E+01 0.524E+01 0.255E-03 0.320E-04 0.491E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.267E-03 0.916E-04 0.126E-04
0.229E+02 0.498E+02 0.549E+02 -.230E+02 -.548E+02 -.578E+02 0.625E-01 0.503E+01 0.301E+01 -.414E-04 -.140E-03 -.275E-03
0.380E+02 0.216E+02 0.615E+02 -.416E+02 -.223E+02 -.661E+02 0.352E+01 0.639E+00 0.463E+01 -.209E-03 -.210E-03 -.154E-04
-.221E+00 -.461E+02 -.371E+02 0.118E+00 0.512E+02 0.401E+02 0.102E+00 -.507E+01 -.294E+01 0.209E-04 0.195E-03 0.345E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.335E+01 -.509E+00 -.476E+01 0.202E-03 -.130E-03 0.966E-04
0.381E+02 -.159E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.209E+01 -.136E+01 -.534E+01 -.121E-02 0.317E-03 -.114E-05
0.442E+02 -.293E+02 -.178E+02 -.490E+02 0.324E+02 0.183E+02 0.483E+01 -.309E+01 -.438E+00 -.351E-03 -.233E-03 -.791E-03
-.145E+02 0.258E+02 0.249E+02 0.167E+02 -.273E+02 -.300E+02 -.221E+01 0.149E+01 0.507E+01 -.869E-04 0.189E-03 -.434E-03
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.385E+02 -.214E+02 -.496E+01 0.290E+01 0.480E+00 0.269E-03 -.154E-03 0.514E-04
0.564E+02 0.247E+01 0.317E+02 -.620E+02 -.431E+01 -.360E+02 0.559E+01 0.184E+01 0.431E+01 0.265E-03 0.777E-03 -.270E-04
0.975E+01 -.183E+02 0.179E+02 -.127E+02 0.202E+02 -.227E+02 0.291E+01 -.182E+01 0.484E+01 0.433E-03 -.178E-04 -.131E-03
-----------------------------------------------------------------------------------------------
0.868E+01 0.478E+01 0.607E+02 -.114E-11 -.732E-12 -.135E-12 -.868E+01 -.482E+01 -.606E+02 -.209E-01 0.268E-02 0.276E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66970 5.99232 11.87447 -0.008032 -0.011202 -0.000643
0.29929 6.68892 12.47103 0.009521 -0.003457 0.006833
0.38726 7.96324 11.89244 0.003583 0.000632 -0.001439
12.84534 8.07967 10.86219 -0.005699 -0.008139 -0.001398
1.31274 8.90561 12.32549 0.006279 -0.008802 0.007118
2.12708 8.48788 13.37193 -0.000636 0.004358 -0.003178
2.05271 7.20473 0.46167 -0.002954 -0.006655 -0.000060
1.14259 6.25293 0.01705 0.002161 0.002936 0.002960
2.90678 7.17257 1.67653 0.002634 0.005179 0.005089
3.02440 9.31672 0.74079 0.003119 -0.000551 0.004957
3.67398 9.06786 3.10741 -0.005996 -0.001541 0.005437
4.61171 10.08940 3.24860 -0.012993 -0.012960 0.003786
4.69935 10.80045 4.44690 -0.006660 -0.003875 0.004534
3.84406 10.46981 5.49639 -0.001181 0.002990 -0.004075
2.91202 9.43203 5.36360 0.004118 0.011072 -0.001833
2.82734 8.73180 4.17364 0.005988 0.011385 0.001338
4.49059 12.27228 7.01671 0.002545 0.010083 -0.006207
5.87929 12.37332 7.04836 -0.007092 0.014211 0.006229
6.46201 0.03135 7.62315 -0.010672 0.003087 0.005898
5.65242 1.03927 8.15059 -0.007182 0.007085 -0.000846
4.25924 0.94606 8.07420 0.002848 -0.012892 -0.005099
3.68382 13.29548 7.50325 0.010576 0.004950 0.002000
7.21364 2.06279 9.84244 0.006653 -0.001975 0.008595
7.33424 3.43257 10.41478 -0.000083 0.003122 0.002170
6.37313 4.24747 9.80860 -0.000296 -0.002341 0.001807
5.68215 3.45048 8.77207 -0.014585 0.014437 -0.003513
6.17040 5.57859 10.16210 -0.004718 -0.000007 -0.008584
7.04762 6.06155 11.12529 0.010271 -0.004717 0.002103
8.02792 5.25372 11.70776 -0.000037 -0.000735 -0.002401
8.19641 3.90882 11.39652 0.006182 -0.000765 0.010819
8.88465 6.10648 12.55938 0.008818 -0.013029 -0.003274
7.24484 7.45487 11.60991 -0.008234 0.006636 -0.014070
9.31107 8.56396 12.55180 0.003295 0.005087 -0.001908
10.31538 8.50258 0.05371 0.001992 0.003384 -0.003234
11.30762 9.47328 0.08252 0.011276 0.003444 0.006440
11.28035 10.52900 12.64581 -0.012579 -0.005055 -0.002933
10.24319 10.63606 11.71885 0.013488 -0.000010 -0.000722
9.26042 9.65253 11.66560 0.008137 -0.002824 -0.006837
12.64262 11.96865 0.42356 -0.002111 -0.002342 0.004798
0.44531 12.10082 0.79711 -0.017186 0.005078 0.011700
0.76504 12.50025 2.10108 -0.010669 -0.000507 0.004142
13.27301 12.80009 2.99457 -0.000922 -0.004530 -0.010890
11.93813 12.77595 2.56613 0.014847 -0.004782 -0.012900
11.61823 12.34680 1.29409 0.020227 0.006855 0.015412
12.61896 12.31956 5.28888 -0.007014 -0.006897 -0.009344
12.67585 13.03257 6.57024 0.000639 -0.002166 0.002452
0.19420 0.47912 6.50598 0.004794 -0.004285 0.005987
0.67541 0.53108 5.08083 0.013357 0.010462 -0.000968
0.61613 1.16770 7.64117 0.005910 -0.004668 -0.007825
13.38582 0.96242 8.79107 -0.018269 0.006278 0.002943
12.21999 0.20103 8.76578 0.010206 0.005220 0.002016
11.85194 12.89223 7.67523 -0.008624 -0.004418 0.012583
11.52289 0.31005 10.05959 0.009331 0.001457 -0.015004
0.04755 1.49083 10.20563 -0.000608 -0.020803 -0.018203
11.98408 1.47572 12.21852 0.004175 0.004571 0.005729
10.63286 1.48817 12.61406 0.012094 -0.001642 -0.000050
10.26551 1.93333 0.41249 0.024434 -0.002338 -0.017026
11.23541 2.39968 1.30187 -0.018741 0.005291 -0.001526
12.58202 2.36548 0.93078 -0.009929 -0.010217 -0.021144
12.95730 1.89528 13.14537 -0.020625 -0.000063 0.012236
9.83310 3.38968 3.06154 -0.006111 -0.001732 0.009395
8.88186 4.03151 2.26143 -0.008607 0.006116 -0.019708
7.81285 4.71002 2.85380 -0.000833 0.002492 0.012368
7.68270 4.75227 4.24077 -0.002366 0.003362 0.005034
8.62938 4.09300 5.03858 -0.000361 0.004041 0.001579
9.69209 3.41153 4.45788 0.015198 -0.007424 0.002883
5.44282 5.37526 5.40429 -0.011912 0.003490 0.006726
5.16354 6.51698 6.35261 0.002346 -0.007583 -0.005637
6.27272 7.37116 6.34658 0.001737 0.005323 0.004652
7.22004 6.88208 5.32122 -0.010402 -0.002056 0.015295
6.41657 8.45231 7.21427 0.006545 -0.000868 -0.006525
5.34473 8.66094 8.07099 -0.004963 0.000324 -0.000308
4.19088 7.87547 8.02760 0.000143 -0.008793 -0.004982
4.06820 6.77091 7.17980 -0.005297 -0.002095 0.003051
3.18666 8.49907 8.93690 -0.012956 -0.002343 -0.003767
5.14279 9.76057 9.04673 0.012337 0.000967 -0.008082
3.07591 10.79084 10.01132 -0.006235 0.000965 0.003213
1.71092 10.94199 9.74070 0.009993 -0.008772 0.001382
1.03913 12.10994 10.09298 0.008194 -0.010728 0.001489
1.73947 13.19140 10.63536 -0.016396 0.001836 -0.007054
3.07058 12.99834 11.02120 -0.012651 -0.012394 -0.004762
3.73120 11.80268 10.73593 -0.011103 -0.005566 -0.004657
1.49487 3.64249 10.05268 0.042126 -0.010734 0.028771
0.09466 3.06616 10.20696 -0.001920 0.002353 -0.027607
12.63608 3.59446 9.21927 0.012092 -0.011135 0.013372
13.03282 4.31049 8.14137 0.023237 0.002128 -0.012766
0.90462 4.53313 7.86172 -0.015158 -0.017154 0.023033
1.86109 4.18556 8.75315 0.001864 0.006124 -0.010958
11.14079 5.87308 7.93183 0.000647 0.003551 0.002387
10.92737 6.99788 7.01503 -0.000288 0.002534 0.001097
11.57346 6.71488 5.80266 -0.005714 0.002099 -0.006421
12.36571 5.47313 5.99078 0.002326 -0.004341 -0.003978
11.44473 7.53970 4.68721 0.000128 -0.001316 -0.006518
10.68173 8.68372 4.90123 0.003072 -0.000349 0.001417
10.15756 9.01396 6.15289 -0.001569 -0.005247 0.008218
10.23829 8.17753 7.25460 -0.002837 0.009262 0.001204
9.37916 10.26153 6.02876 -0.004457 -0.000989 -0.001938
10.14940 9.66927 3.92292 -0.002437 0.000027 0.000010
8.65861 11.69566 4.14664 -0.002558 0.003597 0.002308
7.86085 11.58194 3.00332 0.003282 -0.000812 0.005083
7.06428 12.65192 2.59342 -0.000167 -0.003870 -0.002318
7.06595 0.36891 3.33937 0.002487 0.000784 -0.003254
7.90782 0.49604 4.45010 -0.003821 0.002132 -0.002525
8.70382 12.90748 4.84900 0.002704 -0.006703 -0.001792
5.61186 1.72652 1.94533 0.007618 -0.005462 -0.007141
4.42222 2.45323 2.05257 0.011282 -0.004196 -0.014127
3.77824 2.86473 0.88816 0.008809 -0.004143 0.001354
4.30183 2.54650 13.10182 0.000276 -0.004049 -0.000261
5.48788 1.81676 13.01886 -0.005977 0.001578 0.005870
6.16246 1.41358 0.70015 -0.014952 0.008076 0.002450
12.13025 6.88511 10.95809 -0.008648 -0.000000 -0.004254
3.40831 8.49113 1.83391 -0.000904 -0.003408 -0.000530
6.21411 2.14958 8.83756 0.014428 0.014268 0.013444
8.44958 7.44466 12.35849 -0.004780 -0.009104 -0.003626
13.45331 13.01405 4.39320 0.005543 0.006814 0.024305
12.34694 1.05395 10.90454 0.003167 0.003319 -0.010114
6.75597 5.62847 4.89988 -0.002813 0.014754 0.000619
3.78372 9.66797 9.47649 0.002905 -0.004484 -0.002904
12.11400 5.04318 7.33837 -0.011736 -0.006578 0.004140
9.35768 10.57899 4.66625 -0.004922 -0.006901 0.013548
3.80865 11.09836 6.71695 -0.007109 -0.004448 -0.006843
12.24407 4.87095 12.12086 -0.003028 -0.002943 0.000283
12.60428 8.98538 10.07652 -0.002747 -0.000536 -0.008244
3.10817 6.24075 2.44017 0.000975 0.009943 0.010734
3.33167 10.48966 0.59879 0.004634 0.004208 0.010046
12.31347 11.46991 12.64021 0.010995 0.006583 -0.008803
7.79876 1.04800 10.17958 -0.001108 0.007122 0.006286
4.82220 3.82846 7.98795 -0.005582 -0.003056 -0.006168
9.80466 5.74251 13.27418 0.007285 0.006214 0.004525
6.53357 8.42644 11.40162 0.004631 -0.006381 -0.009267
10.98301 2.77857 2.61329 0.008142 -0.004557 0.002234
12.00460 11.28914 5.04678 -0.003609 0.001657 0.002710
1.50666 1.26595 4.57980 0.003865 -0.003823 -0.006596
10.41125 13.32151 10.30683 -0.018568 -0.006935 0.005068
2.25995 3.71072 11.02207 -0.013491 -0.002598 -0.042858
1.23234 1.00695 10.84479 0.003268 0.008788 0.005747
4.74392 4.42730 5.11214 0.001600 0.004477 0.006466
8.21622 7.44248 4.88617 0.028019 0.008202 -0.012201
2.04880 8.09580 9.14788 -0.017621 -0.000333 0.006818
5.95365 10.60039 9.39138 -0.004433 -0.008184 -0.012046
6.23465 1.43878 3.14733 0.006551 0.001425 0.007589
10.58895 5.66322 9.01078 0.000784 0.012442 0.002760
13.11524 4.91023 5.21243 0.004027 -0.002024 -0.005887
8.82081 10.87682 6.93357 -0.010745 0.006084 0.005769
10.29345 9.69020 2.71541 0.000351 0.000024 0.000924
1.35511 9.91293 11.91659 0.002638 -0.008057 0.003978
1.04770 5.26564 0.47054 0.001729 0.011367 0.001430
5.24961 10.35723 2.40896 -0.003482 0.001415 -0.001538
5.41105 11.61797 4.54307 0.010104 0.006817 -0.003091
2.23350 9.21598 6.18956 0.003932 0.004376 -0.002003
2.08455 7.94234 4.05806 0.002786 0.012473 0.003721
6.52174 11.56723 6.70086 0.002885 0.002673 0.001875
7.54577 0.08735 7.71057 -0.000764 -0.000524 0.004743
3.63566 1.72896 8.50014 0.005476 -0.008270 -0.001915
2.60586 13.15441 7.49545 0.001969 0.001534 -0.000516
5.40677 6.19761 9.69318 0.010293 -0.002903 -0.002239
8.97527 3.29896 11.85546 -0.008952 0.011788 0.000458
10.33755 7.69295 0.77536 -0.005368 0.005077 -0.008258
12.08322 9.42565 0.84535 0.002553 0.004231 0.001526
10.20017 11.48544 11.03954 0.007877 -0.003649 0.001336
8.45729 9.74403 10.93493 0.009348 -0.005068 -0.000589
1.24252 11.84321 0.09997 0.000036 -0.005616 0.000175
1.80770 12.53565 2.41910 -0.004794 -0.004655 -0.004580
11.14190 13.06904 3.25011 0.001119 -0.000795 -0.010206
10.57878 12.27832 0.97755 -0.007184 -0.001534 -0.003694
1.48107 1.82943 7.61047 -0.007004 -0.012990 -0.000814
10.98598 12.22771 7.70543 0.012139 0.008273 -0.000472
9.86803 1.11313 11.93585 0.006333 0.006648 0.010263
9.21764 1.89128 0.70640 -0.017255 0.004816 0.004109
13.33975 2.68255 1.64900 -0.001043 0.002918 0.002373
0.47767 1.85536 12.89215 0.001225 0.001168 0.004440
9.01104 4.07024 1.18294 -0.001200 -0.001876 0.003549
7.09556 5.24218 2.22725 -0.007296 0.003276 0.007093
8.54100 4.13866 6.12704 -0.004394 0.002963 -0.019126
10.44209 2.90930 5.07154 -0.003975 0.004392 -0.012014
7.29120 9.10333 7.22483 -0.010703 -0.009117 -0.002859
3.17340 6.15192 7.15957 0.004530 0.009747 0.003017
1.13778 10.13752 9.28598 0.002522 0.016004 -0.001356
13.50769 12.13054 9.93372 -0.011467 0.001163 -0.005012
3.59784 0.33035 11.53762 -0.001583 -0.001382 -0.000786
4.77088 11.68662 11.02959 0.000451 -0.004119 -0.006093
13.30211 3.36646 11.21628 -0.004491 0.006961 0.013278
11.58006 3.42703 9.42497 -0.012015 0.002256 -0.000602
1.17655 5.01173 6.92081 0.003538 0.001146 -0.007056
2.91399 4.39909 8.57298 0.005218 -0.005035 -0.002518
11.88063 7.29207 3.71831 -0.008037 -0.000115 0.012058
9.78683 8.42083 8.21688 -0.002776 0.001903 -0.003735
7.83800 10.64389 2.44866 0.004022 0.003027 0.010861
6.40912 12.53492 1.73134 -0.000161 0.003351 0.002959
7.89468 1.43307 5.00317 -0.000483 -0.000532 -0.000963
9.33620 13.00455 5.72936 -0.000210 -0.005048 0.000707
4.03466 2.70110 3.04151 0.004792 0.000982 0.011039
2.85867 3.44676 0.96692 0.000954 0.001945 0.005071
5.90640 1.54295 12.04987 -0.006282 -0.002854 0.006345
7.10104 0.86690 0.62112 0.003275 -0.006091 -0.000476
11.34494 6.63342 10.34909 0.006774 -0.003536 0.003919
3.78108 2.87112 12.20243 -0.002499 -0.001363 0.010975
-----------------------------------------------------------------------------------
total drift: -0.017885 -0.028344 0.046835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6114982777 eV
energy without entropy= -1428.6602697091 energy(sigma->0) = -1428.62775542
d Force = 0.1193812E-03[-0.564E-05, 0.244E-03] d Energy = 0.1309662E-03-0.116E-04
d Force =-0.1435804E+01[-0.144E+01,-0.144E+01] d Ewald =-0.1435805E+01 0.970E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2082630E-03 (-0.1413095E-01)
number of electron 691.9999991 magnetization
augmentation part 29.5045558 magnetization
free energy = -0.142861171474E+04 energy without entropy= -0.142866044028E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2469136E-03 (-0.3050189E-03)
number of electron 691.9999991 magnetization
augmentation part 29.5042278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
0.9884
free energy = -0.142861196165E+04 energy without entropy= -0.142866066992E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1376098E-04 (-0.7767525E-05)
number of electron 691.9999991 magnetization
augmentation part 29.5044608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
0.9846 2.0232
free energy = -0.142861194789E+04 energy without entropy= -0.142866065044E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.8207135E-06 (-0.3304433E-05)
number of electron 691.9999991 magnetization
augmentation part 29.5044608 magnetization
free energy = -0.142861194871E+04 energy without entropy= -0.142866060519E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1538 2 -55.2409 3 -55.2585 4 -57.1763 5 -55.1037
6 -55.3065 7 -55.3233 8 -55.2085 9 -57.2448 10 -57.2641
11 -55.3604 12 -54.4445 13 -54.3250 14 -55.8755 15 -54.3799
16 -54.4949 17 -55.6908 18 -54.2720 19 -54.3686 20 -55.4156
21 -54.4207 22 -54.2613 23 -57.4328 24 -55.5430 25 -55.5392
26 -57.4759 27 -55.4438 28 -55.5502 29 -55.5143 30 -55.3640
31 -57.4083 32 -57.4575 33 -55.3327 34 -54.1343 35 -54.0847
36 -55.4457 37 -53.8978 38 -54.1587 39 -55.5910 40 -54.1596
41 -54.3246 42 -55.2715 43 -54.2841 44 -54.1411 45 -57.3166
46 -55.3445 47 -55.4263 48 -57.3121 49 -55.2959 50 -55.4987
51 -55.2667 52 -55.2136 53 -56.9546 54 -57.5119 55 -55.3889
56 -54.2202 57 -54.3088 58 -55.7192 59 -54.1957 60 -54.2900
61 -56.0004 62 -54.4026 63 -54.5801 64 -55.4267 65 -54.6851
66 -54.5286 67 -57.2361 68 -55.4062 69 -55.4053 70 -57.2949
71 -55.2467 72 -55.3516 73 -55.3971 74 -55.3280 75 -57.3366
76 -57.1867 77 -55.3295 78 -54.1881 79 -54.2402 80 -55.7675
81 -54.1539 82 -54.2058 83 -56.4599 84 -55.0435 85 -55.0390
86 -56.0552 87 -55.1933 88 -54.6345 89 -57.8773 90 -55.6093
91 -55.6157 92 -57.7277 93 -55.4245 94 -55.4506 95 -55.4325
96 -55.4108 97 -57.3562 98 -57.3025 99 -55.4609 100 -54.5567
101 -54.4425 102 -55.8741 103 -54.3258 104 -54.5336 105 -55.4748
106 -53.8025 107 -53.8637 108 -53.6703 109 -53.9953 110 -54.0594
111 -70.2801 112 -70.6192 113 -70.9180 114 -70.8793 115 -70.6995
116 -70.5755 117 -70.6108 118 -70.7063 119 -71.1988 120 -70.8045
121 -77.2664 122 -75.8460 123 -75.8209 124 -75.9473 125 -76.0018
126 -76.8718 127 -76.1044 128 -76.1950 129 -76.1472 130 -76.1598
131 -77.3170 132 -76.0942 133 -75.9468 134 -75.5359 135 -75.7643
136 -77.2004 137 -75.8656 138 -76.0281 139 -76.0204 140 -75.8929
141 -77.1376 142 -76.6965 143 -76.4486 144 -76.0699 145 -75.9917
146 -37.9640 147 -38.1125 148 -37.6280 149 -37.6386 150 -37.7578
151 -37.7680 152 -37.4943 153 -37.5137 154 -37.7512 155 -37.6542
156 -38.4139 157 -38.2220 158 -37.2920 159 -37.4209 160 -36.9680
161 -37.2897 162 -37.3501 163 -37.4342 164 -37.5883 165 -37.4490
166 -38.2955 167 -38.1256 168 -37.2551 169 -37.7296 170 -37.4221
171 -37.4481 172 -37.6346 173 -37.7359 174 -38.0404 175 -37.8771
176 -38.1770 177 -38.2682 178 -37.2817 179 -37.6862 180 -37.3835
181 -37.2133 182 -37.8862 183 -38.1168 184 -38.1908 185 -37.7522
186 -38.3356 187 -38.3723 188 -37.7113 189 -37.7539 190 -37.6088
191 -37.8215 192 -36.8979 193 -37.0522 194 -37.3491 195 -37.5850
196 -39.8595 197 -36.8297
E-fermi : -0.4018 XC(G=0): -7.3478 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9900 2.00000
2 -22.6710 2.00000
3 -22.6573 2.00000
4 -22.6282 2.00000
5 -22.6253 2.00000
6 -22.5783 2.00000
7 -22.5572 2.00000
8 -22.5353 2.00000
9 -22.4657 2.00000
10 -22.4449 2.00000
11 -22.4049 2.00000
12 -22.3959 2.00000
13 -22.3563 2.00000
14 -22.2879 2.00000
15 -22.2272 2.00000
16 -22.1055 2.00000
17 -22.0890 2.00000
18 -21.9813 2.00000
19 -21.9336 2.00000
20 -21.8947 2.00000
21 -21.8878 2.00000
22 -21.8712 2.00000
23 -21.7990 2.00000
24 -21.7435 2.00000
25 -21.5014 2.00000
26 -20.2775 2.00000
27 -19.9527 2.00000
28 -19.8898 2.00000
29 -19.8725 2.00000
30 -19.7720 2.00000
31 -19.7328 2.00000
32 -19.7293 2.00000
33 -19.6979 2.00000
34 -19.6528 2.00000
35 -19.3873 2.00000
36 -18.1639 2.00000
37 -18.1033 2.00000
38 -17.9733 2.00000
39 -17.9326 2.00000
40 -17.7535 2.00000
41 -17.2824 2.00000
42 -17.1347 2.00000
43 -17.1165 2.00000
44 -16.9768 2.00000
45 -16.9047 2.00000
46 -16.8462 2.00000
47 -16.7687 2.00000
48 -16.6912 2.00000
49 -16.5932 2.00000
50 -16.4062 2.00000
51 -16.0227 2.00000
52 -15.9563 2.00000
53 -15.8630 2.00000
54 -15.7549 2.00000
55 -15.6237 2.00000
56 -15.3630 2.00000
57 -15.2737 2.00000
58 -15.2521 2.00000
59 -15.0682 2.00000
60 -15.0102 2.00000
61 -14.9907 2.00000
62 -14.7832 2.00000
63 -14.7528 2.00000
64 -14.7245 2.00000
65 -14.4245 2.00000
66 -14.3362 2.00000
67 -14.2954 2.00000
68 -14.2216 2.00000
69 -14.1991 2.00000
70 -14.1770 2.00000
71 -14.0876 2.00000
72 -14.0329 2.00000
73 -13.9913 2.00000
74 -13.9748 2.00000
75 -13.9294 2.00000
76 -13.8715 2.00000
77 -13.7160 2.00000
78 -13.6491 2.00000
79 -13.4944 2.00000
80 -13.3882 2.00000
81 -13.0447 2.00000
82 -12.9227 2.00000
83 -12.8848 2.00000
84 -12.7844 2.00000
85 -12.6643 2.00000
86 -12.5662 2.00000
87 -12.5488 2.00000
88 -12.5063 2.00000
89 -12.4495 2.00000
90 -12.2896 2.00000
91 -12.1719 2.00000
92 -12.0011 2.00000
93 -11.9674 2.00000
94 -11.7418 2.00000
95 -11.7021 2.00000
96 -11.6227 2.00000
97 -11.4625 2.00000
98 -11.4508 2.00000
99 -11.3249 2.00000
100 -11.2107 2.00000
101 -11.1702 2.00000
102 -11.0744 2.00000
103 -11.0425 2.00000
104 -10.9959 2.00000
105 -10.9755 2.00000
106 -10.8994 2.00000
107 -10.8378 2.00000
108 -10.6895 2.00000
109 -10.6514 2.00000
110 -10.5728 2.00000
111 -10.5482 2.00000
112 -10.5317 2.00000
113 -10.4229 2.00000
114 -10.3781 2.00000
115 -10.3365 2.00000
116 -10.2702 2.00000
117 -10.2667 2.00000
118 -10.2031 2.00000
119 -10.1862 2.00000
120 -10.1051 2.00000
121 -10.0565 2.00000
122 -10.0051 2.00000
123 -9.9215 2.00000
124 -9.8018 2.00000
125 -9.7143 2.00000
126 -9.5728 2.00000
127 -9.4745 2.00000
128 -9.4213 2.00000
129 -9.3309 2.00000
130 -9.2207 2.00000
131 -9.1768 2.00000
132 -9.1181 2.00000
133 -9.0967 2.00000
134 -9.0437 2.00000
135 -8.9514 2.00000
136 -8.8615 2.00000
137 -8.8182 2.00000
138 -8.8031 2.00000
139 -8.7896 2.00000
140 -8.7078 2.00000
141 -8.6975 2.00000
142 -8.4684 2.00000
143 -8.4052 2.00000
144 -8.3487 2.00000
145 -8.2841 2.00000
146 -8.1401 2.00000
147 -8.1056 2.00000
148 -8.0794 2.00000
149 -8.0109 2.00000
150 -7.9033 2.00000
151 -7.8616 2.00000
152 -7.8426 2.00000
153 -7.7983 2.00000
154 -7.7858 2.00000
155 -7.7109 2.00000
156 -7.6690 2.00000
157 -7.6246 2.00000
158 -7.5723 2.00000
159 -7.5252 2.00000
160 -7.4234 2.00000
161 -7.3894 2.00000
162 -7.3436 2.00000
163 -7.2964 2.00000
164 -7.2150 2.00000
165 -7.1950 2.00000
166 -7.1589 2.00000
167 -7.1392 2.00000
168 -7.1226 2.00000
169 -7.1153 2.00000
170 -7.0995 2.00000
171 -7.0550 2.00000
172 -7.0325 2.00000
173 -7.0232 2.00000
174 -7.0029 2.00000
175 -6.9623 2.00000
176 -6.9356 2.00000
177 -6.9130 2.00000
178 -6.8898 2.00000
179 -6.8549 2.00000
180 -6.8231 2.00000
181 -6.8124 2.00000
182 -6.7962 2.00000
183 -6.7486 2.00000
184 -6.7410 2.00000
185 -6.6910 2.00000
186 -6.6847 2.00000
187 -6.6601 2.00000
188 -6.6369 2.00000
189 -6.5891 2.00000
190 -6.5723 2.00000
191 -6.5246 2.00000
192 -6.4778 2.00000
193 -6.4592 2.00000
194 -6.4394 2.00000
195 -6.3982 2.00000
196 -6.3801 2.00000
197 -6.3773 2.00000
198 -6.3548 2.00000
199 -6.3350 2.00000
200 -6.2932 2.00000
201 -6.2700 2.00000
202 -6.2279 2.00000
203 -6.1966 2.00000
204 -6.1827 2.00000
205 -6.1454 2.00000
206 -6.1264 2.00000
207 -6.1052 2.00000
208 -6.0987 2.00000
209 -6.0516 2.00000
210 -6.0269 2.00000
211 -6.0054 2.00000
212 -5.9931 2.00000
213 -5.9515 2.00000
214 -5.9441 2.00000
215 -5.9201 2.00000
216 -5.9061 2.00000
217 -5.8911 2.00000
218 -5.8694 2.00000
219 -5.8525 2.00000
220 -5.8259 2.00000
221 -5.7997 2.00000
222 -5.7692 2.00000
223 -5.7570 2.00000
224 -5.7123 2.00000
225 -5.6926 2.00000
226 -5.6820 2.00000
227 -5.6391 2.00000
228 -5.6176 2.00000
229 -5.5766 2.00000
230 -5.5509 2.00000
231 -5.5328 2.00000
232 -5.5201 2.00000
233 -5.5167 2.00000
234 -5.4622 2.00000
235 -5.4505 2.00000
236 -5.3998 2.00000
237 -5.3788 2.00000
238 -5.3582 2.00000
239 -5.3295 2.00000
240 -5.3101 2.00000
241 -5.2851 2.00000
242 -5.2568 2.00000
243 -5.2404 2.00000
244 -5.2108 2.00000
245 -5.1906 2.00000
246 -5.1794 2.00000
247 -5.1190 2.00000
248 -5.1031 2.00000
249 -5.0945 2.00000
250 -5.0783 2.00000
251 -5.0570 2.00000
252 -5.0132 2.00000
253 -4.9800 2.00000
254 -4.9665 2.00000
255 -4.9391 2.00000
256 -4.9191 2.00000
257 -4.8529 2.00000
258 -4.8417 2.00000
259 -4.8181 2.00000
260 -4.7842 2.00000
261 -4.7716 2.00000
262 -4.7379 2.00000
263 -4.6950 2.00000
264 -4.6444 2.00000
265 -4.6295 2.00000
266 -4.5627 2.00000
267 -4.4917 2.00000
268 -4.4000 2.00000
269 -4.3429 2.00000
270 -4.3180 2.00000
271 -4.2946 2.00000
272 -4.1487 2.00000
273 -4.1451 2.00000
274 -4.1119 2.00000
275 -4.0816 2.00000
276 -3.9940 2.00000
277 -3.9930 2.00000
278 -3.8708 2.00000
279 -3.8151 2.00000
280 -3.7136 2.00000
281 -3.6092 2.00000
282 -3.5663 2.00000
283 -3.4522 2.00000
284 -3.4451 2.00000
285 -3.4262 2.00000
286 -3.4082 2.00000
287 -3.2725 2.00000
288 -3.1351 2.00000
289 -3.0657 2.00000
290 -2.9883 2.00000
291 -2.9317 2.00000
292 -2.9054 2.00000
293 -2.8727 2.00000
294 -2.8685 2.00000
295 -2.8494 2.00000
296 -2.8133 2.00000
297 -2.7836 2.00000
298 -2.7564 2.00000
299 -2.7437 2.00000
300 -2.6822 2.00000
301 -2.6374 2.00000
302 -2.6292 2.00000
303 -2.6012 2.00000
304 -2.5633 2.00000
305 -2.5164 2.00000
306 -2.4941 2.00000
307 -2.4751 2.00000
308 -2.3914 2.00000
309 -2.3794 2.00000
310 -2.3735 2.00000
311 -2.3573 2.00000
312 -2.3230 2.00000
313 -2.3003 2.00000
314 -2.2937 2.00000
315 -2.2371 2.00000
316 -2.2232 2.00000
317 -2.1906 2.00000
318 -2.0780 2.00000
319 -1.9920 2.00000
320 -1.9398 2.00000
321 -1.8992 2.00000
322 -1.8637 2.00000
323 -1.8508 2.00000
324 -1.8177 2.00000
325 -1.8069 2.00000
326 -1.7949 2.00000
327 -1.7780 2.00000
328 -1.7472 2.00000
329 -1.6904 2.00000
330 -1.6474 2.00000
331 -1.6427 2.00000
332 -1.5660 2.00000
333 -1.5541 2.00000
334 -1.5083 2.00000
335 -1.5003 2.00000
336 -1.4739 2.00000
337 -1.4567 2.00000
338 -1.4140 2.00000
339 -1.3937 2.00000
340 -1.3188 2.00000
341 -1.2111 2.00000
342 -0.9018 2.00232
343 -0.7289 2.04288
344 -0.6540 2.07053
345 -0.5603 1.97624
346 -0.5385 1.90803
347 0.4898 -0.00000
348 0.5890 -0.00000
349 0.7871 -0.00000
350 0.8434 -0.00000
351 1.0232 -0.00000
352 1.1507 -0.00000
353 1.6045 -0.00000
354 1.6196 -0.00000
355 1.7695 -0.00000
356 1.7944 -0.00000
357 1.8464 -0.00000
358 1.9107 -0.00000
359 1.9257 -0.00000
360 2.1142 -0.00000
361 2.1740 -0.00000
362 2.6820 -0.00000
363 2.9165 -0.00000
364 3.0124 -0.00000
365 3.0240 -0.00000
366 3.0771 -0.00000
367 3.1645 -0.00000
368 3.1902 -0.00000
369 3.2222 -0.00000
370 3.3021 -0.00000
371 3.3147 -0.00000
372 3.3542 -0.00000
373 3.3798 -0.00000
374 3.4742 -0.00000
375 3.5429 -0.00000
376 3.5478 -0.00000
377 3.5854 -0.00000
378 3.6111 -0.00000
379 3.6854 -0.00000
380 3.7743 -0.00000
381 3.8129 -0.00000
382 3.9891 -0.00000
383 4.0720 -0.00000
384 4.1677 -0.00000
385 4.3966 -0.00000
386 4.5623 -0.00000
387 4.5976 -0.00000
388 4.6282 -0.00000
389 4.6507 -0.00000
390 4.6662 -0.00000
391 4.7224 -0.00000
392 4.7573 -0.00000
393 4.7969 -0.00000
394 4.8193 -0.00000
395 4.8670 -0.00000
396 4.9355 0.00000
397 4.9546 0.00000
398 4.9821 0.00000
399 5.0044 0.00000
400 5.0267 0.00000
401 5.0404 0.00000
402 5.0874 0.00000
403 5.1027 0.00000
404 5.1341 0.00000
405 5.2176 0.00000
406 5.2397 0.00000
407 5.3641 0.00000
408 5.4131 0.00000
409 5.4600 0.00000
410 5.5270 0.00000
411 5.6004 0.00000
412 5.6610 0.00000
413 5.7005 0.00000
414 5.7949 0.00000
415 5.8722 0.00000
416 5.9385 0.00000
417 5.9813 0.00000
418 6.0783 0.00000
419 6.1454 0.00000
420 6.1663 0.00000
421 6.2100 0.00000
422 6.2718 0.00000
423 6.3206 0.00000
424 6.3552 0.00000
425 6.3617 0.00000
426 6.4262 0.00000
427 6.5079 0.00000
428 6.5559 0.00000
429 6.5903 0.00000
430 6.6660 0.00000
431 6.6978 0.00000
432 6.7131 0.00000
433 6.7274 0.00000
434 6.7728 0.00000
435 6.7877 0.00000
436 6.8465 0.00000
437 6.8787 0.00000
438 6.9101 0.00000
439 6.9299 0.00000
440 6.9919 0.00000
441 6.9984 0.00000
442 7.0304 0.00000
443 7.0730 0.00000
444 7.1282 0.00000
445 7.1383 0.00000
446 7.1713 0.00000
447 7.1907 0.00000
448 7.2214 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.452 -0.029 -0.313 -0.105 -0.003 -0.070
-4.357 2.232 0.286 0.051 0.240 0.067 0.003 0.046
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.313 0.240 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3744.42258 109.49844 -2966.06613 -201.17808 2267.58286 1116.15603
Hartree 6035.13435 9686.17501 6537.22610 -321.39716 1159.85006 204.68306
E(xc) -2772.20543 -2774.27848 -2772.03403 0.97828 5.80279 4.88551
Local -10918.99160-18519.19844-12260.63201 549.15860 -3356.06523 -1241.56777
n-local -1259.91809 -1258.41341 -1257.56748 -8.15293 0.01529 -5.20025
augment 137.10008 139.37217 140.85149 -0.36601 2.27364 0.26472
Kinetic 11606.99867 11703.59358 11662.55814 -16.85754 -81.21542 -74.95101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4902113 -17.4367437 -19.8495273 2.1851551 -1.7560065 4.2702876
in kB -13.3633909 -11.3719677 -12.9455469 1.4251235 -1.1452396 2.7850139
external PRESSURE = -12.5603018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 -.132E+02 -.766E+02 0.516E+02 0.143E+02 0.788E+02 -.355E+01 -.114E+01 -.226E+01 -.327E-03 -.227E-02 0.179E-02
-.555E+02 0.703E+02 -.960E+02 0.560E+02 -.709E+02 0.966E+02 -.522E+00 0.652E+00 -.587E+00 0.704E-03 -.159E-03 0.117E-02
-.519E+02 -.254E+02 -.187E+02 0.525E+02 0.265E+02 0.184E+02 -.610E+00 -.106E+01 0.203E+00 0.127E-02 -.916E-03 0.747E-03
-.292E+02 -.324E+01 -.320E+01 0.327E+02 0.409E+01 0.583E+01 -.355E+01 -.842E+00 -.264E+01 0.203E-02 -.172E-02 0.117E-02
-.547E+02 -.763E+02 -.429E+01 0.548E+02 0.797E+02 0.263E+01 -.173E+00 -.339E+01 0.167E+01 0.753E-03 -.960E-03 0.290E-03
-.596E+02 -.794E+01 0.245E+01 0.591E+02 0.842E+01 -.359E+01 0.532E+00 -.483E+00 0.114E+01 -.417E-03 -.556E-03 0.408E-03
-.399E+02 0.109E+03 -.433E+02 0.395E+02 -.110E+03 0.430E+02 0.452E+00 0.108E+01 0.272E+00 -.985E-03 -.201E-03 0.278E-03
-.357E+02 0.149E+03 -.125E+03 0.355E+02 -.152E+03 0.126E+03 0.254E+00 0.294E+01 -.119E+01 -.124E-03 0.870E-03 0.144E-03
-.100E+02 0.695E+02 0.263E+02 0.749E+01 -.703E+02 -.297E+02 0.252E+01 0.783E+00 0.346E+01 -.115E-02 0.118E-03 0.537E-03
-.448E+02 0.226E+02 0.218E+02 0.419E+02 -.245E+02 -.247E+02 0.289E+01 0.195E+01 0.286E+01 -.528E-03 0.372E-03 0.791E-03
-.336E+02 0.228E+02 0.822E+01 0.349E+02 -.203E+02 -.268E+01 -.132E+01 -.252E+01 -.555E+01 -.411E-03 0.126E-02 0.876E-03
-.978E+02 -.437E+02 0.117E+03 0.993E+02 0.444E+02 -.118E+03 -.152E+01 -.690E+00 0.129E+01 -.107E-02 0.416E-03 0.108E-02
-.618E+02 -.901E+02 0.925E+02 0.637E+02 0.915E+02 -.931E+02 -.195E+01 -.145E+01 0.608E+00 -.733E-03 -.208E-03 0.228E-03
0.360E+02 -.349E+01 0.101E+03 -.361E+02 0.260E+00 -.108E+03 0.122E+00 0.323E+01 0.674E+01 0.278E-06 -.413E-03 -.166E-02
0.147E+03 0.609E+02 -.541E+01 -.149E+03 -.615E+02 0.647E+01 0.135E+01 0.616E+00 -.106E+01 0.514E-03 0.663E-03 -.461E-03
0.129E+03 0.997E+02 0.403E+01 -.130E+03 -.101E+03 -.401E+01 0.147E+01 0.901E+00 -.174E-01 0.528E-03 0.138E-02 -.670E-04
-.132E+02 -.724E+02 0.711E+02 0.169E+02 0.789E+02 -.694E+02 -.362E+01 -.655E+01 -.170E+01 0.158E-03 0.187E-02 -.950E-04
-.104E+03 0.102E+02 0.629E+02 0.106E+03 -.118E+02 -.632E+02 -.195E+01 0.161E+01 0.270E+00 -.614E-03 0.265E-03 -.251E-03
-.140E+03 -.165E+02 0.236E+02 0.142E+03 0.161E+02 -.239E+02 -.227E+01 0.414E+00 0.336E+00 -.130E-02 -.339E-03 -.102E-03
-.258E+02 -.248E+01 0.364E+02 0.232E+02 -.288E+01 -.395E+02 0.254E+01 0.537E+01 0.314E+01 -.143E-02 -.336E-03 -.869E-04
0.632E+02 -.843E+02 0.126E+02 -.646E+02 0.852E+02 -.119E+02 0.145E+01 -.841E+00 -.725E+00 -.602E-03 -.453E-03 -.867E-04
0.925E+02 -.605E+02 0.643E+02 -.944E+02 0.606E+02 -.644E+02 0.199E+01 -.560E-01 0.541E-01 0.105E-03 0.589E-03 0.123E-03
-.346E+02 -.164E+02 -.263E+02 0.355E+02 0.200E+02 0.287E+02 -.924E+00 -.353E+01 -.232E+01 -.250E-02 0.171E-02 -.440E-03
-.431E+02 0.293E+02 -.467E+02 0.441E+02 -.293E+02 0.476E+02 -.958E+00 -.304E-01 -.915E+00 -.140E-02 0.233E-03 -.300E-03
0.351E+02 -.470E+02 -.112E+02 -.355E+02 0.481E+02 0.116E+02 0.468E+00 -.110E+01 -.337E+00 -.763E-03 -.525E-03 -.909E-03
-.288E+02 -.311E+02 -.226E+02 0.304E+02 0.341E+02 0.256E+02 -.158E+01 -.296E+01 -.296E+01 -.805E-03 -.201E-03 0.440E-03
0.107E+03 -.649E+02 -.271E+01 -.109E+03 0.667E+02 0.144E+01 0.231E+01 -.179E+01 0.127E+01 0.262E-03 -.761E-03 -.156E-02
0.989E+02 -.196E+02 -.288E+02 -.998E+02 0.196E+02 0.280E+02 0.906E+00 -.497E-02 0.761E+00 0.615E-03 -.381E-03 -.192E-02
0.291E+02 0.531E+02 -.656E+02 -.287E+02 -.543E+02 0.655E+02 -.381E+00 0.125E+01 0.124E+00 0.396E-03 -.697E-03 -.862E-03
-.476E+02 0.837E+02 -.774E+02 0.501E+02 -.859E+02 0.791E+02 -.247E+01 0.214E+01 -.167E+01 -.790E-03 0.284E-03 -.116E-03
0.829E+02 0.262E+02 -.409E+02 -.850E+02 -.292E+02 0.384E+02 0.205E+01 0.298E+01 0.248E+01 0.265E-02 -.144E-02 0.704E-03
0.657E+02 0.179E+02 -.495E+02 -.670E+02 -.216E+02 0.477E+02 0.128E+01 0.372E+01 0.173E+01 0.205E-02 -.220E-02 -.198E-02
0.789E+02 -.557E+02 -.583E+02 -.747E+02 0.612E+02 0.591E+02 -.419E+01 -.548E+01 -.861E+00 0.647E-03 -.131E-02 -.912E-03
0.267E+02 0.601E+02 -.142E+03 -.263E+02 -.614E+02 0.144E+03 -.404E+00 0.134E+01 -.252E+01 0.714E-03 -.153E-02 -.225E-04
-.400E+02 0.547E+02 -.125E+03 0.411E+02 -.552E+02 0.127E+03 -.106E+01 0.473E+00 -.147E+01 0.408E-03 -.154E-02 0.448E-04
0.710E+02 0.119E+02 -.261E+01 -.764E+02 -.166E+02 0.237E+01 0.540E+01 0.468E+01 0.235E+00 -.350E-03 -.160E-02 -.815E-03
0.117E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.800E+02 0.620E+00 -.260E+01 0.215E+01 -.185E-03 -.122E-02 -.170E-02
0.135E+03 -.807E+02 0.659E+02 -.136E+03 0.817E+02 -.680E+02 0.107E+01 -.972E+00 0.205E+01 0.610E-03 -.775E-03 -.170E-02
-.424E+02 -.855E+01 -.548E+02 0.441E+02 0.108E+02 0.612E+02 -.170E+01 -.222E+01 -.640E+01 0.118E-02 -.223E-03 0.149E-02
-.163E+03 0.320E+01 0.275E+01 0.165E+03 -.384E+01 -.389E+01 -.203E+01 0.644E+00 0.115E+01 0.210E-02 -.577E-03 0.886E-03
-.189E+03 -.178E+02 -.244E+02 0.191E+03 0.174E+02 0.245E+02 -.220E+01 0.383E+00 -.121E+00 0.149E-02 -.757E-03 0.480E-03
-.770E+02 -.296E+02 0.196E+02 0.763E+02 0.286E+02 -.261E+02 0.706E+00 0.987E+00 0.652E+01 0.108E-02 -.626E-03 -.127E-03
0.807E+02 -.507E+02 -.402E+02 -.822E+02 0.512E+02 0.408E+02 0.142E+01 -.496E+00 -.656E+00 0.116E-03 -.400E-03 0.447E-04
0.130E+03 -.102E+02 -.153E+02 -.132E+03 0.104E+02 0.150E+02 0.213E+01 -.251E+00 0.304E+00 0.747E-04 0.108E-04 0.149E-02
-.294E+02 -.786E+01 -.354E+02 0.291E+02 0.985E+01 0.392E+02 0.245E+00 -.199E+01 -.388E+01 0.995E-03 0.293E-03 0.986E-03
0.485E+02 0.301E+02 0.848E+01 -.493E+02 -.304E+02 -.749E+01 0.836E+00 0.294E+00 -.984E+00 0.153E-02 -.664E-03 0.581E-03
-.521E+02 -.607E+02 0.581E+02 0.527E+02 0.616E+02 -.576E+02 -.628E+00 -.980E+00 -.474E+00 0.260E-02 -.345E-03 0.129E-02
-.405E+02 -.478E+02 0.124E+02 0.398E+02 0.485E+02 -.830E+01 0.758E+00 -.681E+00 -.409E+01 0.265E-02 0.192E-03 0.910E-03
-.103E+03 -.786E+02 0.989E+02 0.105E+03 0.804E+02 -.990E+02 -.243E+01 -.185E+01 0.123E+00 0.229E-02 -.612E-03 0.111E-02
-.198E+02 -.174E+02 0.918E+02 0.206E+02 0.173E+02 -.925E+02 -.789E+00 0.778E-01 0.611E+00 0.284E-02 -.234E-03 0.489E-03
0.114E+03 0.454E+02 0.795E+02 -.114E+03 -.461E+02 -.798E+02 0.899E+00 0.698E+00 0.313E+00 0.226E-02 -.525E-03 -.238E-03
0.139E+03 0.833E+02 0.268E+02 -.141E+03 -.856E+02 -.266E+02 0.258E+01 0.225E+01 -.253E+00 0.973E-03 -.804E-03 0.529E-03
0.743E+02 0.296E+02 0.627E+02 -.731E+02 -.308E+02 -.663E+02 -.122E+01 0.117E+01 0.359E+01 0.909E-03 -.291E-03 -.144E-02
-.179E+02 -.447E+02 0.122E+02 0.169E+02 0.480E+02 -.167E+02 0.998E+00 -.340E+01 0.451E+01 0.322E-02 0.708E-03 -.145E-02
0.377E+02 -.163E+02 -.691E+02 -.394E+02 0.180E+02 0.748E+02 0.171E+01 -.175E+01 -.572E+01 0.459E-03 0.141E-02 -.488E-04
0.161E+03 0.211E+02 0.522E+01 -.164E+03 -.219E+02 -.675E+01 0.244E+01 0.739E+00 0.153E+01 -.628E-03 0.134E-02 -.521E-04
0.157E+03 0.157E+02 -.277E+02 -.159E+03 -.163E+02 0.274E+02 0.153E+01 0.607E+00 0.247E+00 -.102E-02 0.150E-02 -.502E-04
-.154E+02 -.380E+02 -.258E+02 0.171E+02 0.362E+02 0.185E+02 -.177E+01 0.180E+01 0.727E+01 -.179E-03 0.126E-02 -.123E-02
-.151E+03 -.865E+02 -.125E+03 0.153E+03 0.872E+02 0.126E+03 -.172E+01 -.712E+00 -.881E+00 0.961E-03 0.123E-02 -.513E-03
-.144E+03 -.395E+02 -.996E+02 0.147E+03 0.393E+02 0.999E+02 -.228E+01 0.271E+00 -.348E+00 0.114E-02 0.131E-02 -.202E-03
0.287E+01 -.252E+02 -.156E+02 -.889E+01 0.287E+02 0.181E+02 0.602E+01 -.344E+01 -.242E+01 -.177E-02 0.124E-02 0.168E-03
0.370E+02 -.371E+02 0.105E+03 -.375E+02 0.376E+02 -.107E+03 0.461E+00 -.546E+00 0.262E+01 -.124E-02 0.695E-03 -.472E-03
0.972E+02 -.620E+02 0.128E+03 -.981E+02 0.630E+02 -.129E+03 0.888E+00 -.925E+00 0.110E+01 -.751E-03 0.161E-03 -.367E-03
0.311E+02 0.405E+02 0.476E+02 -.275E+02 -.444E+02 -.506E+02 -.365E+01 0.387E+01 0.304E+01 -.134E-02 0.113E-02 0.203E-03
-.168E+02 0.503E+02 -.115E+03 0.168E+02 -.501E+02 0.116E+03 0.373E-01 -.204E+00 -.929E+00 -.784E-03 0.700E-03 0.674E-03
-.758E+02 0.542E+02 -.952E+02 0.767E+02 -.550E+02 0.963E+02 -.974E+00 0.789E+00 -.113E+01 -.312E-03 0.429E-03 0.601E-03
0.561E+02 -.165E+01 0.399E+02 -.578E+02 0.436E+01 -.371E+02 0.167E+01 -.269E+01 -.281E+01 0.115E-02 0.130E-02 0.710E-03
0.829E+02 0.517E+02 0.435E+02 -.840E+02 -.522E+02 -.431E+02 0.111E+01 0.566E+00 -.405E+00 -.795E-04 -.406E-03 0.182E-03
-.302E+02 -.229E+02 0.197E+02 0.303E+02 0.239E+02 -.190E+02 -.150E+00 -.958E+00 -.674E+00 -.372E-03 -.113E-03 0.661E-03
0.394E+02 -.999E+01 0.202E+02 -.418E+02 0.117E+02 -.171E+02 0.245E+01 -.175E+01 -.307E+01 -.724E-04 -.687E-03 0.566E-03
-.117E+03 -.447E+02 -.465E+01 0.120E+03 0.468E+02 0.458E+01 -.266E+01 -.212E+01 0.620E-01 -.262E-03 0.162E-03 -.612E-03
-.799E+02 0.188E+02 -.190E+02 0.809E+02 -.185E+02 0.187E+02 -.108E+01 -.268E+00 0.357E+00 -.280E-03 0.435E-03 -.164E-02
0.578E+02 0.928E+02 0.470E+00 -.584E+02 -.935E+02 -.121E+01 0.558E+00 0.760E+00 0.738E+00 -.551E-03 0.217E-03 -.120E-02
0.139E+03 0.971E+02 0.388E+02 -.141E+03 -.989E+02 -.390E+02 0.240E+01 0.177E+01 0.192E+00 0.309E-03 0.147E-03 -.442E-03
-.736E+01 0.753E+02 0.291E+01 0.983E+01 -.776E+02 -.561E+01 -.248E+01 0.224E+01 0.269E+01 -.289E-02 -.327E-03 -.669E-03
-.531E+02 0.453E+02 -.430E+02 0.543E+02 -.481E+02 0.401E+02 -.119E+01 0.288E+01 0.293E+01 -.231E-02 -.136E-02 -.309E-02
-.186E+02 0.111E+01 -.745E+02 0.156E+02 0.421E+01 0.766E+02 0.300E+01 -.533E+01 -.209E+01 -.197E-02 0.937E-03 -.140E-02
0.770E+02 0.657E+02 0.536E+02 -.788E+02 -.673E+02 -.551E+02 0.178E+01 0.163E+01 0.148E+01 0.661E-03 0.114E-02 -.130E-02
0.717E+02 0.626E+02 0.151E+02 -.737E+02 -.634E+02 -.155E+02 0.208E+01 0.817E+00 0.332E+00 0.191E-02 -.716E-04 -.182E-02
-.751E+02 0.330E+02 -.640E+02 0.784E+02 -.396E+02 0.626E+02 -.331E+01 0.657E+01 0.135E+01 0.405E-03 -.894E-04 -.171E-02
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.675E+02 0.145E+03 -.171E+01 -.119E+01 -.881E+00 -.288E-03 0.504E-03 -.113E-02
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.148E+03 -.257E+01 -.117E+00 -.147E+01 -.991E-03 0.621E-03 -.110E-02
-.477E+02 -.555E+02 0.338E+02 0.447E+02 0.554E+02 -.377E+02 0.299E+01 0.103E+00 0.389E+01 0.255E-03 -.215E-02 -.278E-02
0.112E+01 -.709E+02 -.454E+02 -.454E+00 0.722E+02 0.474E+02 -.659E+00 -.121E+01 -.199E+01 0.261E-02 -.478E-03 -.998E-03
0.118E+03 0.219E+01 0.137E+02 -.120E+03 -.329E+01 -.130E+02 0.201E+01 0.110E+01 -.758E+00 0.179E-02 -.618E-03 0.651E-03
-.215E+02 0.847E+01 0.831E+02 0.252E+02 -.120E+02 -.794E+02 -.368E+01 0.349E+01 -.362E+01 0.154E-02 -.293E-03 -.368E-04
-.846E+02 -.706E+02 0.156E+03 0.862E+02 0.712E+02 -.158E+03 -.160E+01 -.610E+00 0.142E+01 0.165E-02 -.123E-02 0.615E-03
-.136E+03 -.557E+02 0.692E+02 0.139E+03 0.556E+02 -.694E+02 -.315E+01 0.185E+00 0.116E+00 0.481E-03 -.237E-02 0.100E-02
0.410E+02 -.240E+02 0.554E+02 -.416E+02 0.284E+02 -.578E+02 0.596E+00 -.440E+01 0.249E+01 0.119E-02 0.164E-02 -.127E-02
0.102E+02 -.262E+02 -.196E+02 -.109E+02 0.277E+02 0.196E+02 0.705E+00 -.151E+01 0.433E-01 -.366E-03 0.447E-03 0.358E-03
-.760E+02 0.719E+01 0.111E+03 0.761E+02 -.631E+01 -.112E+03 -.742E-01 -.885E+00 0.138E+01 -.552E-03 0.393E-04 0.541E-03
-.160E+02 -.260E+02 0.961E+02 0.137E+02 0.300E+02 -.977E+02 0.232E+01 -.401E+01 0.158E+01 0.975E-04 0.622E-04 0.263E-04
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.896E+00 0.600E+00 0.295E+01 -.799E-03 -.676E-03 0.285E-03
-.104E+03 0.535E+02 0.797E+02 0.104E+03 -.542E+02 -.804E+02 -.513E+00 0.731E+00 0.721E+00 -.172E-02 -.114E-02 0.633E-03
-.438E+02 -.317E+01 -.803E+02 0.440E+02 0.285E+01 0.811E+02 -.200E+00 0.324E+00 -.832E+00 -.198E-02 -.133E-02 0.662E-03
0.247E+02 -.378E+02 -.135E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.879E+00 -.266E+01 -.101E-02 -.312E-03 -.323E-03
-.175E+02 0.205E+02 -.452E+02 0.198E+02 -.241E+02 0.463E+02 -.225E+01 0.362E+01 -.110E+01 -.318E-02 -.116E-03 0.138E-02
-.275E+02 0.707E+02 0.360E+02 0.300E+02 -.738E+02 -.336E+02 -.251E+01 0.304E+01 -.235E+01 -.152E-02 -.820E-03 0.228E-02
0.402E+02 -.332E+02 0.618E+02 -.433E+02 0.381E+02 -.641E+02 0.316E+01 -.489E+01 0.234E+01 -.181E-02 -.196E-03 0.121E-02
0.658E+02 0.831E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.602E+00 0.163E+01 0.111E+01 -.162E-02 0.588E-03 0.138E-02
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.487E+02 -.162E+03 0.989E+00 0.839E+00 0.172E+01 -.145E-02 0.117E-02 0.977E-03
0.183E+02 0.142E+02 0.303E+02 -.140E+02 -.197E+02 -.290E+02 -.432E+01 0.550E+01 -.134E+01 -.137E-02 0.317E-03 -.208E-03
-.901E+01 -.110E+03 -.658E+02 0.932E+01 0.112E+03 0.671E+02 -.305E+00 -.190E+01 -.126E+01 -.174E-02 -.237E-03 -.587E-03
-.452E+02 -.957E+02 -.716E+02 0.461E+02 0.964E+02 0.730E+02 -.909E+00 -.687E+00 -.135E+01 -.176E-02 -.664E-03 0.242E-04
0.632E+02 -.362E+01 0.322E+02 -.672E+02 0.555E+01 -.387E+02 0.406E+01 -.193E+01 0.648E+01 -.395E-03 -.982E-04 -.977E-03
0.113E+03 -.475E+02 -.871E+02 -.114E+03 0.485E+02 0.890E+02 0.187E+01 -.989E+00 -.190E+01 0.191E-02 -.108E-02 -.900E-03
0.109E+03 -.734E+02 -.421E+02 -.110E+03 0.741E+02 0.417E+02 0.987E+00 -.696E+00 0.322E+00 0.177E-02 -.974E-03 -.106E-03
0.456E+02 -.438E+02 0.306E+02 -.469E+02 0.446E+02 -.323E+02 0.127E+01 -.836E+00 0.173E+01 0.719E-03 -.106E-02 0.772E-03
-.276E+02 0.443E+02 0.589E+02 0.272E+02 -.441E+02 -.600E+02 0.308E+00 -.212E+00 0.110E+01 -.931E-03 -.287E-03 0.183E-02
-.617E+02 0.710E+02 0.540E+02 0.628E+02 -.715E+02 -.553E+02 -.106E+01 0.449E+00 0.123E+01 -.220E-02 0.639E-03 0.158E-02
0.109E+03 0.535E+01 0.640E+02 -.114E+03 -.518E+01 -.656E+02 0.490E+01 -.171E+00 0.152E+01 0.155E-03 -.147E-02 0.809E-03
-.131E+03 0.352E+02 -.897E+01 0.139E+03 -.364E+02 0.790E+01 -.830E+01 0.116E+01 0.107E+01 -.131E-02 0.733E-03 0.133E-02
-.402E+02 0.384E+02 0.497E+02 0.420E+02 -.400E+02 -.527E+02 -.172E+01 0.162E+01 0.305E+01 -.206E-02 0.891E-03 0.287E-03
0.824E+02 -.719E+02 -.120E+03 -.835E+02 0.744E+02 0.124E+03 0.106E+01 -.249E+01 -.472E+01 0.794E-03 -.158E-02 -.195E-02
-.972E+02 -.138E+02 0.725E+02 0.101E+03 0.127E+02 -.749E+02 -.355E+01 0.108E+01 0.236E+01 0.184E-02 -.467E-03 0.132E-02
0.703E+02 0.151E+01 -.741E+02 -.686E+02 -.293E+01 0.761E+02 -.164E+01 0.142E+01 -.199E+01 0.276E-02 0.116E-02 -.170E-02
0.311E+02 0.623E+02 0.116E+03 -.328E+02 -.640E+02 -.120E+03 0.168E+01 0.174E+01 0.354E+01 -.148E-02 -.514E-04 0.695E-03
-.277E+00 0.218E+02 -.136E+03 0.649E+00 -.223E+02 0.141E+03 -.361E+00 0.484E+00 -.542E+01 -.205E-02 0.321E-03 -.214E-02
0.880E+01 0.880E+02 0.824E+02 -.116E+02 -.946E+02 -.846E+02 0.281E+01 0.666E+01 0.227E+01 -.386E-04 0.121E-02 -.344E-03
0.652E+02 -.291E+02 0.679E+02 -.662E+02 0.297E+02 -.696E+02 0.103E+01 -.684E+00 0.176E+01 -.284E-02 -.650E-03 0.137E-02
0.134E+03 0.941E+01 0.201E+02 -.158E+03 -.246E+02 0.100E+02 0.245E+02 0.152E+02 -.301E+02 -.545E-03 0.159E-03 -.149E-02
0.655E+02 0.173E+03 -.169E+03 -.852E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.114E-02 0.324E-03 0.149E-02
0.708E+02 -.186E+03 0.238E+03 -.811E+02 0.227E+03 -.273E+03 0.103E+02 -.413E+02 0.350E+02 0.253E-02 -.100E-02 -.232E-02
-.282E+02 0.286E+03 -.142E+03 0.372E+02 -.329E+03 0.176E+03 -.904E+01 0.434E+02 -.344E+02 -.240E-02 0.103E-02 0.120E-02
-.169E+03 -.277E+03 0.214E+02 0.183E+03 0.331E+03 -.288E+02 -.139E+02 -.534E+02 0.744E+01 -.575E-03 0.824E-03 0.168E-02
-.644E+02 -.238E+02 0.106E+03 0.845E+02 0.360E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 0.147E-02 -.130E-02 -.127E-02
-.107E+03 0.247E+03 -.118E+03 0.135E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.347E-02 0.827E-03 -.218E-03
0.160E+03 -.643E+02 0.175E+03 -.198E+03 0.810E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 -.808E-03 -.150E-02 0.235E-02
-.117E+03 0.834E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.177E+02 -.324E+02 0.298E-02 -.119E-02 0.141E-03
0.181E+03 -.205E+03 -.982E+02 -.214E+03 0.249E+03 0.890E+02 0.327E+02 -.442E+02 0.918E+01 0.317E-02 -.214E-02 -.456E-02
-.156E+03 -.254E+02 -.143E+03 0.187E+03 0.177E+02 0.171E+03 -.311E+02 0.766E+01 -.279E+02 -.348E-04 0.169E-02 0.200E-03
-.214E+02 0.217E+03 0.108E+02 -.539E+01 -.263E+03 -.209E+02 0.268E+02 0.460E+02 0.101E+02 0.173E-03 0.162E-02 0.513E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.328E-02 -.470E-03 0.161E-02
0.347E+03 0.131E+03 0.881E+01 -.397E+03 -.151E+03 0.861E+00 0.501E+02 0.200E+02 -.968E+01 -.160E-02 -.892E-04 -.117E-02
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.316E+02 -.357E+01 -.409E+02 -.145E-02 -.500E-02 -.590E-02
-.212E+03 -.567E+02 -.193E+03 0.233E+03 0.828E+02 0.218E+03 -.209E+02 -.262E+02 -.250E+02 0.177E-02 0.110E-02 -.256E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.336E+02 0.443E+02 0.133E+02 0.135E-02 0.197E-02 0.176E-02
-.112E+03 -.676E+02 0.193E+03 0.156E+03 0.930E+02 -.213E+03 -.441E+02 -.254E+02 0.198E+02 0.214E-02 0.879E-04 0.167E-02
0.219E+03 0.160E+03 0.159E+02 -.269E+03 -.179E+03 -.672E+01 0.506E+02 0.188E+02 -.920E+01 -.671E-04 0.824E-03 -.607E-03
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 -.317E-02 0.569E-03 -.478E-02
0.113E+03 -.964E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.842E+01 -.275E+02 -.331E+02 -.131E-02 0.279E-04 -.222E-02
0.220E+03 0.546E+02 -.135E+03 -.246E+03 -.653E+02 0.181E+03 0.256E+02 0.106E+02 -.454E+02 0.351E-02 0.329E-02 -.825E-04
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.371E+02 0.574E-03 -.694E-03 -.757E-04
0.891E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.449E-02 -.132E-02 0.342E-03
-.121E+02 0.818E+02 0.273E+03 0.192E+02 -.813E+02 -.329E+03 -.715E+01 -.551E+00 0.559E+02 -.184E-03 -.683E-03 0.212E-02
-.106E+02 -.424E+02 0.242E+01 0.108E+02 0.479E+02 -.469E+01 -.219E+00 -.554E+01 0.228E+01 0.284E-03 -.464E-04 -.153E-03
-.436E+01 0.565E+02 -.476E+02 0.384E+01 -.618E+02 0.501E+02 0.521E+00 0.535E+01 -.244E+01 0.351E-04 0.379E-03 -.190E-03
-.424E+02 -.144E+02 0.543E+02 0.458E+02 0.158E+02 -.589E+02 -.340E+01 -.148E+01 0.455E+01 -.231E-03 0.150E-03 0.365E-03
-.246E+02 -.427E+02 0.189E+02 0.284E+02 0.471E+02 -.184E+02 -.384E+01 -.440E+01 -.459E+00 -.262E-03 -.742E-04 0.159E-03
0.609E+02 0.206E+02 -.198E+02 -.645E+02 -.218E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 0.176E-03 0.161E-04 -.551E-04
0.565E+02 0.469E+02 -.290E+01 -.605E+02 -.512E+02 0.233E+01 0.394E+01 0.426E+01 0.569E+00 0.216E-03 0.140E-03 -.949E-04
-.351E+02 0.261E+02 0.196E+02 0.387E+02 -.304E+02 -.214E+02 -.360E+01 0.432E+01 0.181E+01 -.267E-04 -.131E-03 -.120E-03
-.641E+02 -.493E+01 -.113E+01 0.700E+02 0.513E+01 0.167E+01 -.585E+01 -.196E+00 -.533E+00 -.388E-03 -.156E-03 -.170E-03
0.292E+02 -.354E+02 -.113E+02 -.325E+02 0.396E+02 0.135E+02 0.334E+01 -.423E+01 -.225E+01 -.835E-04 -.114E-03 -.171E-04
0.443E+02 0.739E+00 0.176E+02 -.500E+02 -.154E+01 -.176E+02 0.578E+01 0.805E+00 0.228E-01 0.167E-03 0.453E-04 0.103E-03
0.401E+02 -.230E+02 0.234E+01 -.442E+02 0.263E+02 -.488E+01 0.416E+01 -.335E+01 0.253E+01 0.148E-04 -.277E-03 -.281E-03
-.239E+02 0.314E+02 -.248E+02 0.282E+02 -.347E+02 0.273E+02 -.427E+01 0.330E+01 -.250E+01 -.217E-03 0.281E-03 -.295E-04
-.255E+01 0.382E+02 -.614E+02 0.268E+01 -.427E+02 0.653E+02 -.131E+00 0.449E+01 -.397E+01 0.158E-03 -.475E-03 0.268E-04
-.433E+02 0.233E+02 -.559E+02 0.474E+02 -.235E+02 0.600E+02 -.408E+01 0.257E+00 -.415E+01 0.260E-03 -.305E-03 0.204E-04
0.326E+02 -.253E+02 0.334E+02 -.328E+02 0.300E+02 -.371E+02 0.272E+00 -.469E+01 0.371E+01 -.186E-03 -.283E-03 -.319E-03
0.408E+02 -.274E+02 0.349E+02 -.452E+02 0.280E+02 -.389E+02 0.438E+01 -.598E+00 0.391E+01 0.749E-04 -.206E-03 -.268E-03
-.563E+02 0.214E+01 0.157E+02 0.606E+02 -.351E+01 -.194E+02 -.433E+01 0.137E+01 0.370E+01 0.569E-03 -.591E-04 0.524E-04
-.713E+02 -.909E+01 -.119E+02 0.769E+02 0.929E+01 0.136E+02 -.561E+01 -.204E+00 -.167E+01 0.372E-03 -.128E-03 0.183E-03
0.456E+02 -.286E+02 -.236E+02 -.499E+02 0.301E+02 0.272E+02 0.431E+01 -.156E+01 -.358E+01 -.132E-03 -.302E-04 0.108E-03
0.753E+02 -.224E+01 0.938E+01 -.808E+02 0.187E+01 -.110E+02 0.559E+01 0.375E+00 0.167E+01 -.540E-04 0.384E-04 0.273E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.469E+01 -.361E+01 0.258E+00 0.265E-03 -.116E-03 0.281E-03
0.487E+02 0.326E+02 -.595E+01 -.533E+02 -.362E+02 0.617E+01 0.469E+01 0.359E+01 -.220E+00 -.643E-04 -.242E-03 0.852E-05
0.658E+02 0.177E+02 0.129E+02 -.699E+02 -.199E+02 -.166E+02 0.415E+01 0.218E+01 0.376E+01 -.398E-03 0.200E-03 -.318E-04
0.656E+02 0.126E+02 -.856E+01 -.712E+02 -.129E+02 0.101E+02 0.557E+01 0.254E+00 -.155E+01 -.328E-03 0.290E-03 0.158E-03
-.623E+02 -.321E+02 -.496E+02 0.663E+02 0.338E+02 0.534E+02 -.402E+01 -.166E+01 -.385E+01 0.425E-03 0.214E-03 -.109E-03
-.712E+02 -.836E+01 -.316E+02 0.769E+02 0.811E+01 0.303E+02 -.576E+01 0.249E+00 0.133E+01 0.449E-03 0.175E-03 -.319E-03
0.116E+02 -.704E+01 0.424E+02 -.109E+02 0.734E+01 -.482E+02 -.752E+00 -.308E+00 0.588E+01 -.540E-04 0.170E-03 -.959E-04
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.333E+01 0.263E-04 -.169E-03 0.829E-04
-.181E+01 0.146E+02 -.596E+02 0.135E+01 -.144E+02 0.652E+02 0.460E+00 -.220E+00 -.568E+01 -.221E-03 0.159E-03 0.211E-03
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.265E+01 -.320E+01 0.280E-05 0.483E-04 0.192E-03
-.406E+02 -.253E+02 -.975E+01 0.453E+02 0.289E+02 0.985E+01 -.473E+01 -.359E+01 -.103E+00 -.935E-05 0.116E-04 -.225E-03
0.557E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.185E+02 0.485E+01 0.339E+01 0.119E+00 0.292E-03 0.197E-03 0.891E-05
0.413E+02 0.313E+02 0.386E+02 -.446E+02 -.357E+02 -.410E+02 0.321E+01 0.446E+01 0.242E+01 0.519E-03 0.343E-03 -.896E-04
0.479E+02 0.297E+02 0.113E+02 -.537E+02 -.297E+02 -.122E+02 0.589E+01 0.483E-01 0.827E+00 0.857E-03 0.142E-03 -.275E-03
-.455E+02 -.333E+02 -.477E+02 0.483E+02 0.375E+02 0.505E+02 -.280E+01 -.427E+01 -.279E+01 0.195E-03 0.168E-03 -.763E-04
-.680E+02 -.698E+01 -.524E+02 0.737E+02 0.632E+01 0.540E+02 -.576E+01 0.652E+00 -.156E+01 -.163E-03 0.258E-03 0.991E-06
0.631E+01 -.261E+02 -.576E+02 -.801E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.518E+01 0.226E-03 0.186E-03 -.259E-03
0.734E+02 0.116E+02 -.571E-01 -.791E+02 -.124E+02 0.120E+01 0.573E+01 0.806E+00 -.114E+01 0.159E-03 0.415E-04 0.576E-04
-.341E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.152E+01 -.249E+01 0.515E+01 0.279E-03 -.183E-03 0.129E-03
-.417E+02 -.184E+02 0.144E+02 0.475E+02 0.195E+02 -.154E+02 -.576E+01 -.110E+01 0.990E+00 -.131E-03 -.399E-03 0.167E-03
-.408E+02 0.215E+02 0.633E+02 0.432E+02 -.229E+02 -.685E+02 -.234E+01 0.134E+01 0.524E+01 0.557E-04 -.162E-03 -.275E-04
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 -.121E-03 -.530E-04 -.334E-03
0.230E+02 0.498E+02 0.549E+02 -.230E+02 -.548E+02 -.579E+02 0.630E-01 0.503E+01 0.301E+01 -.396E-03 0.150E-04 0.194E-03
0.380E+02 0.216E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.639E+00 0.463E+01 -.316E-03 0.328E-03 0.210E-03
-.227E+00 -.461E+02 -.371E+02 0.124E+00 0.512E+02 0.401E+02 0.102E+00 -.507E+01 -.294E+01 -.348E-03 -.753E-04 -.651E-04
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.509E+00 -.476E+01 -.352E-03 -.163E-03 0.399E-04
0.381E+02 -.159E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.209E+01 -.136E+01 -.534E+01 0.132E-03 -.114E-03 -.282E-03
0.442E+02 -.293E+02 -.178E+02 -.490E+02 0.324E+02 0.183E+02 0.483E+01 -.309E+01 -.439E+00 0.215E-03 -.705E-04 -.179E-03
-.145E+02 0.258E+02 0.249E+02 0.167E+02 -.273E+02 -.300E+02 -.221E+01 0.149E+01 0.507E+01 -.271E-03 0.555E-04 0.138E-03
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.385E+02 -.214E+02 -.495E+01 0.290E+01 0.480E+00 -.813E-03 0.329E-03 0.326E-03
0.564E+02 0.248E+01 0.317E+02 -.620E+02 -.432E+01 -.360E+02 0.559E+01 0.184E+01 0.431E+01 -.267E-03 -.139E-03 -.827E-04
0.977E+01 -.184E+02 0.179E+02 -.127E+02 0.202E+02 -.227E+02 0.291E+01 -.182E+01 0.484E+01 0.234E-03 -.247E-03 -.115E-05
-----------------------------------------------------------------------------------------------
0.880E+01 0.480E+01 0.607E+02 -.123E-11 0.746E-13 -.108E-11 -.883E+01 -.481E+01 -.607E+02 0.105E-02 -.149E-01 -.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66986 5.99209 11.87497 -0.002450 -0.002860 -0.001327
0.29956 6.68887 12.47152 0.001459 -0.006399 0.001541
0.38745 7.96309 11.89276 0.002460 -0.002314 -0.001842
12.84567 8.07938 10.86248 -0.007123 -0.000761 -0.007690
1.31292 8.90545 12.32569 0.002963 -0.004812 0.001495
2.12710 8.48782 13.37207 -0.000828 -0.000408 -0.003341
2.05271 7.20463 0.46192 0.000092 -0.000780 -0.000496
1.14270 6.25286 0.01755 0.000658 -0.000132 0.001469
2.90650 7.17277 1.67678 0.003383 0.003970 0.004011
3.02412 9.31672 0.74073 0.006709 0.001304 0.008404
3.67344 9.06801 3.10748 -0.001327 -0.001109 0.000432
4.61135 10.08927 3.24834 -0.005809 -0.006449 0.003904
4.69956 10.80049 4.44654 -0.003668 0.000403 0.006634
3.84429 10.47020 5.49611 -0.002869 0.001310 -0.001624
2.91215 9.43252 5.36368 -0.000617 0.006945 -0.000194
2.82706 8.73226 4.17388 0.001547 0.002609 -0.003745
4.49059 12.27279 7.01640 0.003035 0.003200 -0.001542
5.87931 12.37367 7.04866 -0.007651 0.012063 0.001924
6.46216 0.03158 7.62360 -0.011918 0.002244 0.004081
5.65245 1.03952 8.15083 -0.000923 0.009257 0.000418
4.25938 0.94601 8.07431 0.003776 -0.001401 0.001257
3.68387 13.29569 7.50340 -0.002407 0.001303 -0.002663
7.21340 2.06302 9.84274 0.009166 0.001441 0.009252
7.33415 3.43277 10.41505 0.000897 0.001642 0.003204
6.37315 4.24772 9.80878 -0.000883 0.002704 0.003177
5.68192 3.45088 8.77251 -0.005913 0.008464 0.000242
6.17067 5.57898 10.16190 0.001975 -0.003070 -0.002977
7.04802 6.06177 11.12509 0.009116 -0.003995 0.000481
8.02807 5.25383 11.70767 0.004325 -0.004026 -0.000506
8.19644 3.90882 11.39680 0.000197 0.003944 0.006228
8.88507 6.10639 12.55912 0.011198 -0.009647 0.003083
7.24563 7.45510 11.60945 -0.007499 -0.001311 -0.011310
9.31128 8.56414 12.55131 0.004618 0.002416 -0.000255
10.31533 8.50274 0.05343 0.002641 0.001780 -0.001070
11.30779 9.47317 0.08259 0.007976 0.002484 0.007555
11.28039 10.52882 12.64591 -0.001823 -0.000195 -0.006185
10.24387 10.63594 11.71854 0.002680 -0.002443 -0.001710
9.26090 9.65255 11.66495 0.005950 -0.003423 -0.005959
12.64237 11.96827 0.42375 0.005676 0.001067 -0.001792
0.44510 12.10055 0.79705 -0.016188 0.002602 0.011273
0.76515 12.49993 2.10097 -0.015131 -0.000801 -0.001197
13.27307 12.79979 2.99416 0.005122 0.001679 0.010515
11.93831 12.77587 2.56594 0.007083 0.000502 -0.002265
11.61816 12.34690 1.29421 0.002359 -0.001844 -0.003030
12.61890 12.31964 5.28858 -0.006195 -0.003541 0.003083
12.67608 13.03234 6.57032 -0.000627 -0.000543 0.001774
0.19461 0.47881 6.50612 0.000551 -0.006649 0.003585
0.67568 0.53101 5.08090 0.008375 0.003997 -0.001781
0.61659 1.16733 7.64124 -0.003232 -0.007626 -0.005370
13.38609 0.96237 8.79117 -0.013157 0.002163 -0.005646
12.22045 0.20085 8.76589 0.000906 0.002976 -0.000328
11.85206 12.89202 7.67538 0.001153 0.001989 0.007963
11.52302 0.31005 10.05947 -0.004629 -0.001232 -0.004793
0.04798 1.49066 10.20539 -0.017802 -0.016869 -0.008224
11.98445 1.47600 12.21867 -0.004229 -0.001072 -0.003572
10.63317 1.48823 12.61374 0.008937 0.002317 0.011253
10.26530 1.93348 0.41212 0.006249 -0.002706 -0.012285
11.23474 2.40018 1.30173 -0.006795 -0.000906 -0.009980
12.58154 2.36561 0.93081 -0.010214 -0.003247 -0.005871
12.95733 1.89553 13.14584 -0.013882 -0.004635 0.000104
9.83273 3.38987 3.06139 -0.003444 -0.000520 0.005848
8.88137 4.03187 2.26122 -0.004775 0.001301 -0.001294
7.81249 4.71027 2.85402 -0.003586 0.005517 0.000717
7.68246 4.75256 4.24090 0.006366 -0.000252 0.004385
8.62940 4.09310 5.03843 -0.002155 0.005314 -0.000605
9.69228 3.41162 4.45773 0.000956 0.000027 0.003436
5.44314 5.37527 5.40428 -0.007178 0.014847 0.010799
5.16350 6.51666 6.35267 0.006613 0.001311 -0.003174
6.27264 7.37113 6.34690 0.000530 0.002922 0.005283
7.22010 6.88214 5.32193 0.011181 0.009362 -0.002023
6.41646 8.45245 7.21437 0.002521 -0.006300 -0.010318
5.34444 8.66110 8.07067 -0.009685 -0.005114 0.001844
4.19072 7.87533 8.02727 -0.003527 -0.007519 -0.004838
4.06803 6.77070 7.17960 0.000390 -0.000266 0.002673
3.18625 8.49887 8.93647 -0.011884 -0.001772 0.000482
5.14228 9.76045 9.04627 0.006324 0.002119 -0.003871
3.07569 10.79103 10.01108 -0.001324 -0.009767 -0.001016
1.71091 10.94189 9.74016 0.009164 -0.005030 0.005743
1.03876 12.10948 10.09248 -0.004009 -0.002728 0.001744
1.73875 13.19102 10.63494 -0.003344 0.003123 -0.000717
3.06998 12.99811 11.02086 -0.013580 -0.006352 -0.003676
3.73106 11.80283 10.73565 -0.009179 -0.009714 -0.004034
1.49540 3.64200 10.05251 0.003947 -0.009080 -0.025697
0.09459 3.06583 10.20662 0.012541 0.006474 -0.009871
12.63614 3.59422 9.21963 0.001764 0.000972 -0.010743
13.03288 4.31027 8.14127 0.008818 -0.004389 0.002167
0.90443 4.53272 7.86180 -0.002763 -0.004638 0.005522
1.86139 4.18544 8.75278 0.000190 0.001076 -0.010737
11.14129 5.87356 7.93197 -0.000235 -0.000465 0.002649
10.92742 6.99809 7.01516 0.000806 0.002672 -0.001092
11.57330 6.71507 5.80265 -0.003697 0.000594 -0.004535
12.36573 5.47334 5.99074 0.001810 -0.006476 -0.009171
11.44436 7.53975 4.68714 -0.001086 0.001436 -0.001936
10.68139 8.68376 4.90128 0.002489 -0.001604 0.003118
10.15710 9.01373 6.15306 0.001069 -0.000330 0.003312
10.23807 8.17758 7.25480 -0.000727 0.005528 0.000759
9.37875 10.26126 6.02900 -0.007377 0.002756 -0.000298
10.14899 9.66945 3.92301 0.003604 -0.005020 0.007090
8.65857 11.69577 4.14689 -0.000726 -0.003069 0.003837
7.86087 11.58193 3.00358 0.003623 -0.003438 0.003785
7.06432 12.65173 2.59345 0.000642 -0.002260 -0.002504
7.06613 0.36873 3.33929 0.002381 0.004308 0.000477
7.90782 0.49603 4.45016 -0.000364 -0.004353 -0.004478
8.70385 12.90747 4.84923 0.001372 -0.000682 -0.000169
5.61224 1.72615 1.94516 0.003158 -0.001068 0.003067
4.42278 2.45302 2.05265 0.007523 -0.001906 -0.003721
3.77842 2.86469 0.88874 0.007742 -0.002777 -0.002549
4.30178 2.54616 13.10241 -0.003896 0.000383 -0.007343
5.48775 1.81646 13.01911 -0.007828 0.003447 -0.001582
6.16247 1.41334 0.70011 0.002403 -0.002096 -0.000097
12.13039 6.88493 10.95847 -0.004142 0.001183 -0.000910
3.40802 8.49124 1.83391 -0.000249 -0.001918 0.005939
6.21405 2.15012 8.83788 0.009882 -0.000303 0.007649
8.45005 7.44458 12.35824 -0.003575 -0.003562 -0.005120
13.45338 13.01401 4.39327 0.003830 0.003946 0.006866
12.34685 1.05401 10.90451 0.011954 0.004506 -0.010916
6.75595 5.62901 4.89982 0.000332 0.008084 0.003042
3.78317 9.66771 9.47626 0.009713 0.001813 -0.003496
12.11394 5.04328 7.33824 -0.003275 -0.010797 0.008599
9.35742 10.57884 4.66660 -0.008917 0.000577 0.006069
3.80863 11.09867 6.71663 -0.000960 0.003185 -0.005105
12.24450 4.87075 12.12153 -0.006147 -0.007305 -0.000978
12.60511 8.98522 10.07659 -0.003890 -0.010640 -0.000387
3.10765 6.24109 2.44062 0.003426 0.006769 0.012346
3.33126 10.48969 0.59874 0.005315 0.004388 0.009247
12.31366 11.46975 12.64009 0.006093 0.005977 -0.000761
7.79857 1.04827 10.17988 -0.001917 0.005724 0.005097
4.82193 3.82859 7.98855 -0.012776 0.002155 -0.014930
9.80503 5.74259 13.27419 0.002890 0.004450 0.000435
6.53476 8.42680 11.40106 -0.002994 -0.000512 -0.010153
10.98282 2.77887 2.61304 -0.000997 -0.000829 0.005033
12.00411 11.28946 5.04677 -0.003671 -0.002196 -0.001053
1.50686 1.26559 4.57953 0.006789 0.000942 -0.005846
10.41099 13.32168 10.30669 -0.001112 -0.002131 -0.001595
2.26031 3.71009 11.02075 0.023282 -0.001211 0.013027
1.23190 1.00663 10.84512 0.007634 0.004050 0.003012
4.74469 4.42731 5.11196 -0.010117 -0.009791 0.002757
8.21667 7.44245 4.88661 0.005379 -0.001054 -0.000255
2.04855 8.09542 9.14780 -0.021022 -0.002334 0.005002
5.95291 10.60036 9.39094 0.000586 -0.005510 -0.009926
6.23498 1.43867 3.14724 0.006881 0.000168 0.004568
10.58995 5.66381 9.01119 -0.003290 0.010911 0.002713
13.11504 4.91041 5.21211 0.001374 0.000733 -0.000658
8.82014 10.87668 6.93365 -0.006309 0.004175 0.005267
10.29350 9.69054 2.71560 -0.001770 0.000405 -0.002107
1.35514 9.91272 11.91662 0.003381 -0.007971 0.004486
1.04775 5.26562 0.47106 0.001761 0.010485 0.002112
5.24920 10.35704 2.40855 -0.004803 -0.000162 -0.000032
5.41168 11.61789 4.54270 0.006001 0.002450 -0.004627
2.23366 9.21630 6.18974 0.006366 0.006623 -0.003464
2.08419 7.94277 4.05811 0.004700 0.015177 0.006532
6.52159 11.56751 6.70092 0.003237 0.003723 0.002949
7.54593 0.08727 7.71118 -0.000859 0.000160 0.004796
3.63610 1.72906 8.50046 0.003723 -0.009314 -0.002749
2.60563 13.15486 7.49548 0.011095 0.001621 -0.000159
5.40744 6.19820 9.69299 0.005684 -0.000551 -0.005123
8.97505 3.29897 11.85583 -0.005607 0.009201 0.002028
10.33708 7.69296 0.77489 -0.004645 0.004806 -0.007097
12.08313 9.42544 0.84569 0.002223 0.004895 0.000205
10.20078 11.48535 11.03933 0.009730 -0.002211 0.000704
8.45784 9.74400 10.93411 0.011661 -0.004427 0.000586
1.24212 11.84268 0.09973 -0.000743 -0.004660 0.001063
1.80771 12.53542 2.41877 -0.000055 -0.004590 -0.002577
11.14203 13.06927 3.24985 0.003868 -0.001394 -0.010349
10.57834 12.27830 0.97730 0.007036 0.000574 0.002537
1.48136 1.82884 7.61038 -0.000079 -0.007002 -0.000257
10.98602 12.22781 7.70553 0.009477 0.006030 0.000025
9.86842 1.11298 11.93571 0.005751 0.005672 0.006822
9.21685 1.89132 0.70606 0.000266 0.004842 -0.002341
13.33903 2.68270 1.64954 -0.004010 0.001178 -0.001486
0.47783 1.85528 12.89286 -0.000916 0.002141 0.005861
9.01054 4.07040 1.18300 -0.001063 -0.000801 -0.005327
7.09506 5.24241 2.22730 -0.004151 0.001370 0.011035
8.54072 4.13875 6.12676 -0.002598 0.002535 -0.015553
10.44208 2.90956 5.07154 -0.000798 0.002304 -0.011789
7.29085 9.10348 7.22478 -0.005511 -0.005846 -0.002483
3.17350 6.15167 7.15913 -0.001793 0.006762 0.004126
1.13809 10.13744 9.28558 -0.001587 0.009217 -0.005326
13.50715 12.13006 9.93303 -0.004856 -0.000418 -0.003997
3.59694 0.33028 11.53743 -0.002267 -0.002096 -0.001451
4.77085 11.68687 11.02938 -0.003450 -0.003614 -0.006963
13.30241 3.36646 11.21627 -0.002699 0.003407 0.007107
11.57982 3.42704 9.42523 -0.004614 0.002842 -0.000825
1.17616 5.01182 6.92064 0.001125 -0.004676 0.002987
2.91445 4.39864 8.57218 -0.001188 -0.004722 -0.001399
11.88007 7.29215 3.71830 -0.006069 -0.001087 0.008394
9.78658 8.42073 8.21701 -0.003422 0.002823 -0.001497
7.83794 10.64381 2.44912 0.004462 0.002013 0.010454
6.40926 12.53475 1.73133 -0.000700 0.002882 0.002333
7.89473 1.43309 5.00297 -0.000899 0.002514 0.000916
9.33615 13.00458 5.72972 -0.001073 -0.005435 -0.001024
4.03566 2.70091 3.04184 0.005390 0.000626 0.009386
2.85905 3.44707 0.96775 0.001965 0.000679 0.004858
5.90607 1.54278 12.05000 -0.006596 -0.002868 0.006226
7.10127 0.86655 0.62094 -0.003448 -0.002011 -0.000568
11.34541 6.63312 10.34923 0.004092 -0.004140 0.001909
3.78085 2.87081 12.20310 -0.001732 -0.001677 0.011137
-----------------------------------------------------------------------------------
total drift: -0.026721 -0.027869 0.054188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6119487101 eV
energy without entropy= -1428.6606051938 energy(sigma->0) = -1428.62816754
d Force = 0.4087706E-03[ 0.202E-03, 0.615E-03] d Energy = 0.4504324E-03-0.417E-04
d Force =-0.2373508E+01[-0.237E+01,-0.237E+01] d Ewald =-0.2373508E+01-0.104E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000450 1 .order -0.000409 -0.000615 -0.000202
(g-gl).g = 0.173E-02 g.g = 0.181E-02 gl.gl = 0.191E-02
g(Force) = 0.181E-02 g(Stress)= 0.000E+00 ortho =-0.207E-04
gamma = 0.90592
trial = 0.34441
opt step = 0.43945 (harmonic = 0.51279) maximal distance =0.00152810
next E = -1428.611977 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3808310E-04 (-0.1097152E-02)
number of electron 691.9999990 magnetization
augmentation part 29.5046559 magnetization
free energy = -0.142861198597E+04 energy without entropy= -0.142866064020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2124703E-04 (-0.2483302E-04)
number of electron 691.9999990 magnetization
augmentation part 29.5045241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9602
0.9602
free energy = -0.142861200722E+04 energy without entropy= -0.142866063568E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.1026005E-05 (-0.4894593E-06)
number of electron 691.9999990 magnetization
augmentation part 29.5045241 magnetization
free energy = -0.142861200619E+04 energy without entropy= -0.142866063303E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1539 2 -55.2413 3 -55.2586 4 -57.1757 5 -55.1038
6 -55.3068 7 -55.3236 8 -55.2090 9 -57.2450 10 -57.2643
11 -55.3607 12 -54.4448 13 -54.3254 14 -55.8758 15 -54.3801
16 -54.4951 17 -55.6909 18 -54.2721 19 -54.3688 20 -55.4157
21 -54.4209 22 -54.2617 23 -57.4328 24 -55.5432 25 -55.5395
26 -57.4765 27 -55.4440 28 -55.5501 29 -55.5144 30 -55.3642
31 -57.4083 32 -57.4574 33 -55.3323 34 -54.1340 35 -54.0846
36 -55.4453 37 -53.8977 38 -54.1587 39 -55.5904 40 -54.1593
41 -54.3246 42 -55.2714 43 -54.2840 44 -54.1412 45 -57.3163
46 -55.3442 47 -55.4261 48 -57.3121 49 -55.2961 50 -55.4987
51 -55.2667 52 -55.2134 53 -56.9539 54 -57.5121 55 -55.3887
56 -54.2198 57 -54.3088 58 -55.7190 59 -54.1954 60 -54.2899
61 -56.0003 62 -54.4027 63 -54.5802 64 -55.4266 65 -54.6849
66 -54.5285 67 -57.2366 68 -55.4066 69 -55.4056 70 -57.2947
71 -55.2471 72 -55.3519 73 -55.3975 74 -55.3286 75 -57.3370
76 -57.1865 77 -55.3300 78 -54.1887 79 -54.2411 80 -55.7679
81 -54.1539 82 -54.2059 83 -56.4608 84 -55.0434 85 -55.0389
86 -56.0548 87 -55.1929 88 -54.6344 89 -57.8772 90 -55.6092
91 -55.6156 92 -57.7275 93 -55.4243 94 -55.4504 95 -55.4325
96 -55.4110 97 -57.3562 98 -57.3022 99 -55.4608 100 -54.5565
101 -54.4425 102 -55.8742 103 -54.3257 104 -54.5336 105 -55.4751
106 -53.8026 107 -53.8637 108 -53.6703 109 -53.9954 110 -54.0599
111 -70.2793 112 -70.6193 113 -70.9180 114 -70.8791 115 -70.6989
116 -70.5746 117 -70.6116 118 -70.7058 119 -71.1985 120 -70.8047
121 -77.2656 122 -75.8469 123 -75.8196 124 -75.9475 125 -76.0021
126 -76.8708 127 -76.1039 128 -76.1954 129 -76.1480 130 -76.1590
131 -77.3164 132 -76.0935 133 -75.9471 134 -75.5350 135 -75.7649
136 -77.2010 137 -75.8656 138 -76.0279 139 -76.0214 140 -75.8921
141 -77.1374 142 -76.6955 143 -76.4484 144 -76.0705 145 -75.9910
146 -37.9639 147 -38.1128 148 -37.6278 149 -37.6384 150 -37.7578
151 -37.7677 152 -37.4941 153 -37.5139 154 -37.7512 155 -37.6539
156 -38.4146 157 -38.2225 158 -37.2917 159 -37.4208 160 -36.9679
161 -37.2896 162 -37.3498 163 -37.4346 164 -37.5878 165 -37.4477
166 -38.2962 167 -38.1258 168 -37.2549 169 -37.7281 170 -37.4213
171 -37.4476 172 -37.6355 173 -37.7356 174 -38.0405 175 -37.8776
176 -38.1777 177 -38.2691 178 -37.2828 179 -37.6861 180 -37.3833
181 -37.2133 182 -37.8854 183 -38.1160 184 -38.1892 185 -37.7519
186 -38.3357 187 -38.3726 188 -37.7111 189 -37.7539 190 -37.6090
191 -37.8213 192 -36.8976 193 -37.0520 194 -37.3489 195 -37.5845
196 -39.8592 197 -36.8293
E-fermi : -0.4016 XC(G=0): -7.3478 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9897 2.00000
2 -22.6720 2.00000
3 -22.6570 2.00000
4 -22.6287 2.00000
5 -22.6253 2.00000
6 -22.5785 2.00000
7 -22.5573 2.00000
8 -22.5352 2.00000
9 -22.4652 2.00000
10 -22.4448 2.00000
11 -22.4048 2.00000
12 -22.3963 2.00000
13 -22.3565 2.00000
14 -22.2870 2.00000
15 -22.2269 2.00000
16 -22.1058 2.00000
17 -22.0890 2.00000
18 -21.9812 2.00000
19 -21.9337 2.00000
20 -21.8950 2.00000
21 -21.8881 2.00000
22 -21.8716 2.00000
23 -21.7977 2.00000
24 -21.7431 2.00000
25 -21.5054 2.00000
26 -20.2771 2.00000
27 -19.9529 2.00000
28 -19.8898 2.00000
29 -19.8726 2.00000
30 -19.7715 2.00000
31 -19.7320 2.00000
32 -19.7296 2.00000
33 -19.6982 2.00000
34 -19.6528 2.00000
35 -19.3869 2.00000
36 -18.1637 2.00000
37 -18.1034 2.00000
38 -17.9730 2.00000
39 -17.9330 2.00000
40 -17.7540 2.00000
41 -17.2823 2.00000
42 -17.1348 2.00000
43 -17.1167 2.00000
44 -16.9769 2.00000
45 -16.9048 2.00000
46 -16.8463 2.00000
47 -16.7691 2.00000
48 -16.6913 2.00000
49 -16.5933 2.00000
50 -16.4067 2.00000
51 -16.0226 2.00000
52 -15.9563 2.00000
53 -15.8631 2.00000
54 -15.7548 2.00000
55 -15.6239 2.00000
56 -15.3630 2.00000
57 -15.2738 2.00000
58 -15.2524 2.00000
59 -15.0689 2.00000
60 -15.0107 2.00000
61 -14.9907 2.00000
62 -14.7830 2.00000
63 -14.7526 2.00000
64 -14.7246 2.00000
65 -14.4244 2.00000
66 -14.3362 2.00000
67 -14.2953 2.00000
68 -14.2218 2.00000
69 -14.1991 2.00000
70 -14.1770 2.00000
71 -14.0877 2.00000
72 -14.0327 2.00000
73 -13.9913 2.00000
74 -13.9751 2.00000
75 -13.9294 2.00000
76 -13.8715 2.00000
77 -13.7160 2.00000
78 -13.6495 2.00000
79 -13.4943 2.00000
80 -13.3882 2.00000
81 -13.0446 2.00000
82 -12.9226 2.00000
83 -12.8848 2.00000
84 -12.7846 2.00000
85 -12.6643 2.00000
86 -12.5665 2.00000
87 -12.5493 2.00000
88 -12.5060 2.00000
89 -12.4495 2.00000
90 -12.2896 2.00000
91 -12.1718 2.00000
92 -12.0011 2.00000
93 -11.9676 2.00000
94 -11.7418 2.00000
95 -11.7023 2.00000
96 -11.6226 2.00000
97 -11.4624 2.00000
98 -11.4508 2.00000
99 -11.3247 2.00000
100 -11.2108 2.00000
101 -11.1700 2.00000
102 -11.0743 2.00000
103 -11.0424 2.00000
104 -10.9961 2.00000
105 -10.9756 2.00000
106 -10.8992 2.00000
107 -10.8379 2.00000
108 -10.6892 2.00000
109 -10.6514 2.00000
110 -10.5726 2.00000
111 -10.5482 2.00000
112 -10.5316 2.00000
113 -10.4230 2.00000
114 -10.3782 2.00000
115 -10.3367 2.00000
116 -10.2704 2.00000
117 -10.2668 2.00000
118 -10.2032 2.00000
119 -10.1861 2.00000
120 -10.1053 2.00000
121 -10.0565 2.00000
122 -10.0052 2.00000
123 -9.9216 2.00000
124 -9.8016 2.00000
125 -9.7143 2.00000
126 -9.5728 2.00000
127 -9.4745 2.00000
128 -9.4213 2.00000
129 -9.3307 2.00000
130 -9.2205 2.00000
131 -9.1770 2.00000
132 -9.1179 2.00000
133 -9.0967 2.00000
134 -9.0437 2.00000
135 -8.9515 2.00000
136 -8.8615 2.00000
137 -8.8182 2.00000
138 -8.8034 2.00000
139 -8.7893 2.00000
140 -8.7077 2.00000
141 -8.6975 2.00000
142 -8.4683 2.00000
143 -8.4053 2.00000
144 -8.3487 2.00000
145 -8.2837 2.00000
146 -8.1399 2.00000
147 -8.1055 2.00000
148 -8.0796 2.00000
149 -8.0109 2.00000
150 -7.9035 2.00000
151 -7.8617 2.00000
152 -7.8428 2.00000
153 -7.7985 2.00000
154 -7.7859 2.00000
155 -7.7110 2.00000
156 -7.6692 2.00000
157 -7.6245 2.00000
158 -7.5722 2.00000
159 -7.5250 2.00000
160 -7.4236 2.00000
161 -7.3895 2.00000
162 -7.3435 2.00000
163 -7.2964 2.00000
164 -7.2149 2.00000
165 -7.1950 2.00000
166 -7.1589 2.00000
167 -7.1392 2.00000
168 -7.1226 2.00000
169 -7.1155 2.00000
170 -7.0997 2.00000
171 -7.0549 2.00000
172 -7.0326 2.00000
173 -7.0234 2.00000
174 -7.0031 2.00000
175 -6.9623 2.00000
176 -6.9356 2.00000
177 -6.9131 2.00000
178 -6.8899 2.00000
179 -6.8549 2.00000
180 -6.8231 2.00000
181 -6.8124 2.00000
182 -6.7962 2.00000
183 -6.7485 2.00000
184 -6.7411 2.00000
185 -6.6911 2.00000
186 -6.6847 2.00000
187 -6.6600 2.00000
188 -6.6369 2.00000
189 -6.5890 2.00000
190 -6.5723 2.00000
191 -6.5247 2.00000
192 -6.4778 2.00000
193 -6.4592 2.00000
194 -6.4393 2.00000
195 -6.3981 2.00000
196 -6.3801 2.00000
197 -6.3773 2.00000
198 -6.3547 2.00000
199 -6.3350 2.00000
200 -6.2931 2.00000
201 -6.2700 2.00000
202 -6.2278 2.00000
203 -6.1965 2.00000
204 -6.1826 2.00000
205 -6.1453 2.00000
206 -6.1264 2.00000
207 -6.1053 2.00000
208 -6.0987 2.00000
209 -6.0517 2.00000
210 -6.0269 2.00000
211 -6.0055 2.00000
212 -5.9931 2.00000
213 -5.9515 2.00000
214 -5.9441 2.00000
215 -5.9200 2.00000
216 -5.9062 2.00000
217 -5.8910 2.00000
218 -5.8694 2.00000
219 -5.8526 2.00000
220 -5.8259 2.00000
221 -5.7996 2.00000
222 -5.7693 2.00000
223 -5.7569 2.00000
224 -5.7122 2.00000
225 -5.6926 2.00000
226 -5.6821 2.00000
227 -5.6391 2.00000
228 -5.6176 2.00000
229 -5.5766 2.00000
230 -5.5510 2.00000
231 -5.5329 2.00000
232 -5.5201 2.00000
233 -5.5168 2.00000
234 -5.4622 2.00000
235 -5.4506 2.00000
236 -5.3998 2.00000
237 -5.3788 2.00000
238 -5.3583 2.00000
239 -5.3296 2.00000
240 -5.3101 2.00000
241 -5.2853 2.00000
242 -5.2569 2.00000
243 -5.2404 2.00000
244 -5.2108 2.00000
245 -5.1907 2.00000
246 -5.1794 2.00000
247 -5.1193 2.00000
248 -5.1031 2.00000
249 -5.0944 2.00000
250 -5.0783 2.00000
251 -5.0570 2.00000
252 -5.0133 2.00000
253 -4.9800 2.00000
254 -4.9666 2.00000
255 -4.9391 2.00000
256 -4.9192 2.00000
257 -4.8530 2.00000
258 -4.8418 2.00000
259 -4.8183 2.00000
260 -4.7843 2.00000
261 -4.7718 2.00000
262 -4.7379 2.00000
263 -4.6951 2.00000
264 -4.6445 2.00000
265 -4.6295 2.00000
266 -4.5627 2.00000
267 -4.4916 2.00000
268 -4.3999 2.00000
269 -4.3430 2.00000
270 -4.3181 2.00000
271 -4.2948 2.00000
272 -4.1486 2.00000
273 -4.1452 2.00000
274 -4.1117 2.00000
275 -4.0817 2.00000
276 -3.9940 2.00000
277 -3.9931 2.00000
278 -3.8706 2.00000
279 -3.8151 2.00000
280 -3.7137 2.00000
281 -3.6091 2.00000
282 -3.5663 2.00000
283 -3.4523 2.00000
284 -3.4451 2.00000
285 -3.4262 2.00000
286 -3.4083 2.00000
287 -3.2725 2.00000
288 -3.1349 2.00000
289 -3.0658 2.00000
290 -2.9883 2.00000
291 -2.9317 2.00000
292 -2.9053 2.00000
293 -2.8728 2.00000
294 -2.8686 2.00000
295 -2.8494 2.00000
296 -2.8135 2.00000
297 -2.7834 2.00000
298 -2.7564 2.00000
299 -2.7438 2.00000
300 -2.6823 2.00000
301 -2.6376 2.00000
302 -2.6292 2.00000
303 -2.6012 2.00000
304 -2.5634 2.00000
305 -2.5164 2.00000
306 -2.4942 2.00000
307 -2.4751 2.00000
308 -2.3912 2.00000
309 -2.3794 2.00000
310 -2.3735 2.00000
311 -2.3573 2.00000
312 -2.3230 2.00000
313 -2.3001 2.00000
314 -2.2937 2.00000
315 -2.2371 2.00000
316 -2.2233 2.00000
317 -2.1908 2.00000
318 -2.0780 2.00000
319 -1.9920 2.00000
320 -1.9398 2.00000
321 -1.8990 2.00000
322 -1.8638 2.00000
323 -1.8507 2.00000
324 -1.8176 2.00000
325 -1.8068 2.00000
326 -1.7949 2.00000
327 -1.7781 2.00000
328 -1.7474 2.00000
329 -1.6903 2.00000
330 -1.6472 2.00000
331 -1.6427 2.00000
332 -1.5661 2.00000
333 -1.5539 2.00000
334 -1.5083 2.00000
335 -1.5006 2.00000
336 -1.4739 2.00000
337 -1.4567 2.00000
338 -1.4140 2.00000
339 -1.3939 2.00000
340 -1.3186 2.00000
341 -1.2111 2.00000
342 -0.9020 2.00230
343 -0.7291 2.04271
344 -0.6537 2.07054
345 -0.5603 1.97670
346 -0.5383 1.90775
347 0.4899 -0.00000
348 0.5889 -0.00000
349 0.7869 -0.00000
350 0.8432 -0.00000
351 1.0234 -0.00000
352 1.1513 -0.00000
353 1.6047 -0.00000
354 1.6196 -0.00000
355 1.7694 -0.00000
356 1.7944 -0.00000
357 1.8465 -0.00000
358 1.9106 -0.00000
359 1.9257 -0.00000
360 2.1140 -0.00000
361 2.1739 -0.00000
362 2.6821 -0.00000
363 2.9164 -0.00000
364 3.0124 -0.00000
365 3.0240 -0.00000
366 3.0771 -0.00000
367 3.1646 -0.00000
368 3.1901 -0.00000
369 3.2224 -0.00000
370 3.3023 -0.00000
371 3.3148 -0.00000
372 3.3543 -0.00000
373 3.3799 -0.00000
374 3.4742 -0.00000
375 3.5428 -0.00000
376 3.5478 -0.00000
377 3.5854 -0.00000
378 3.6112 -0.00000
379 3.6854 -0.00000
380 3.7745 -0.00000
381 3.8131 -0.00000
382 3.9892 -0.00000
383 4.0721 -0.00000
384 4.1677 -0.00000
385 4.3966 -0.00000
386 4.5624 -0.00000
387 4.5978 -0.00000
388 4.6283 -0.00000
389 4.6508 -0.00000
390 4.6662 -0.00000
391 4.7225 -0.00000
392 4.7575 -0.00000
393 4.7968 -0.00000
394 4.8194 -0.00000
395 4.8669 -0.00000
396 4.9356 0.00000
397 4.9548 0.00000
398 4.9822 0.00000
399 5.0045 0.00000
400 5.0267 0.00000
401 5.0405 0.00000
402 5.0874 0.00000
403 5.1029 0.00000
404 5.1342 0.00000
405 5.2176 0.00000
406 5.2398 0.00000
407 5.3641 0.00000
408 5.4131 0.00000
409 5.4600 0.00000
410 5.5270 0.00000
411 5.6003 0.00000
412 5.6610 0.00000
413 5.7004 0.00000
414 5.7948 0.00000
415 5.8721 0.00000
416 5.9385 0.00000
417 5.9813 0.00000
418 6.0783 0.00000
419 6.1453 0.00000
420 6.1662 0.00000
421 6.2100 0.00000
422 6.2718 0.00000
423 6.3206 0.00000
424 6.3552 0.00000
425 6.3617 0.00000
426 6.4262 0.00000
427 6.5079 0.00000
428 6.5558 0.00000
429 6.5903 0.00000
430 6.6660 0.00000
431 6.6978 0.00000
432 6.7132 0.00000
433 6.7274 0.00000
434 6.7727 0.00000
435 6.7877 0.00000
436 6.8466 0.00000
437 6.8788 0.00000
438 6.9102 0.00000
439 6.9300 0.00000
440 6.9921 0.00000
441 6.9984 0.00000
442 7.0304 0.00000
443 7.0730 0.00000
444 7.1283 0.00000
445 7.1384 0.00000
446 7.1715 0.00000
447 7.1906 0.00000
448 7.2213 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.452 -0.029 -0.313 -0.105 -0.003 -0.070
-4.357 2.232 0.286 0.051 0.240 0.067 0.002 0.046
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.313 0.240 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3744.17216 109.71322 -2965.87638 -201.12269 2267.65747 1116.28874
Hartree 6035.48354 9686.42918 6537.25584 -321.31236 1159.83718 204.66208
E(xc) -2772.21188 -2774.28480 -2772.03936 0.97815 5.80302 4.88599
Local -10919.63283-18519.66896-12260.81247 549.00776 -3356.10891 -1241.65059
n-local -1259.92364 -1258.40980 -1257.57294 -8.15627 0.01310 -5.20568
augment 137.09801 139.36910 140.84749 -0.36555 2.27357 0.26501
Kinetic 11607.05938 11703.62792 11662.56623 -16.84517 -81.21575 -74.95022
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4852029 -17.4097594 -19.8172004 2.1838623 -1.7403209 4.2953258
in kB -13.3601245 -11.3543690 -12.9244639 1.4242804 -1.1350097 2.8013434
external PRESSURE = -12.5463191 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 -.132E+02 -.765E+02 0.516E+02 0.143E+02 0.788E+02 -.355E+01 -.114E+01 -.226E+01 -.106E-04 0.152E-03 -.114E-02
-.555E+02 0.703E+02 -.960E+02 0.560E+02 -.709E+02 0.965E+02 -.522E+00 0.651E+00 -.587E+00 0.291E-03 -.348E-03 -.950E-03
-.519E+02 -.254E+02 -.187E+02 0.525E+02 0.264E+02 0.184E+02 -.610E+00 -.106E+01 0.204E+00 0.562E-04 0.301E-03 -.741E-03
-.292E+02 -.324E+01 -.319E+01 0.327E+02 0.408E+01 0.583E+01 -.355E+01 -.841E+00 -.264E+01 -.674E-03 -.162E-03 -.168E-03
-.547E+02 -.763E+02 -.428E+01 0.549E+02 0.797E+02 0.261E+01 -.173E+00 -.339E+01 0.167E+01 0.363E-03 0.754E-03 -.682E-03
-.596E+02 -.792E+01 0.246E+01 0.591E+02 0.840E+01 -.360E+01 0.532E+00 -.483E+00 0.114E+01 0.563E-03 -.124E-03 -.270E-03
-.399E+02 0.109E+03 -.433E+02 0.395E+02 -.110E+03 0.430E+02 0.451E+00 0.108E+01 0.273E+00 0.826E-03 0.383E-03 -.727E-03
-.357E+02 0.149E+03 -.125E+03 0.355E+02 -.152E+03 0.126E+03 0.254E+00 0.294E+01 -.119E+01 0.735E-03 -.613E-03 -.103E-02
-.100E+02 0.695E+02 0.263E+02 0.751E+01 -.703E+02 -.297E+02 0.252E+01 0.783E+00 0.346E+01 0.128E-02 -.647E-04 -.302E-03
-.448E+02 0.226E+02 0.218E+02 0.419E+02 -.245E+02 -.247E+02 0.289E+01 0.195E+01 0.286E+01 0.916E-03 -.162E-04 -.828E-04
-.336E+02 0.228E+02 0.822E+01 0.349E+02 -.203E+02 -.268E+01 -.132E+01 -.252E+01 -.555E+01 0.381E-03 -.977E-03 0.346E-03
-.978E+02 -.437E+02 0.117E+03 0.993E+02 0.444E+02 -.118E+03 -.152E+01 -.688E+00 0.129E+01 0.344E-03 -.525E-03 0.527E-03
-.618E+02 -.901E+02 0.925E+02 0.637E+02 0.915E+02 -.931E+02 -.195E+01 -.145E+01 0.609E+00 -.375E-03 -.360E-03 0.937E-03
0.359E+02 -.350E+01 0.101E+03 -.361E+02 0.270E+00 -.108E+03 0.121E+00 0.323E+01 0.674E+01 0.490E-03 -.803E-04 0.113E-02
0.147E+03 0.609E+02 -.542E+01 -.149E+03 -.615E+02 0.648E+01 0.135E+01 0.615E+00 -.106E+01 0.493E-03 -.576E-03 0.744E-03
0.129E+03 0.997E+02 0.402E+01 -.130E+03 -.101E+03 -.401E+01 0.147E+01 0.901E+00 -.195E-01 0.836E-03 -.923E-03 0.369E-03
-.132E+02 -.724E+02 0.711E+02 0.169E+02 0.789E+02 -.694E+02 -.362E+01 -.655E+01 -.170E+01 -.457E-03 -.146E-02 0.580E-03
-.104E+03 0.102E+02 0.629E+02 0.106E+03 -.118E+02 -.631E+02 -.195E+01 0.161E+01 0.269E+00 -.749E-03 -.663E-03 0.237E-03
-.140E+03 -.165E+02 0.236E+02 0.142E+03 0.161E+02 -.239E+02 -.227E+01 0.413E+00 0.336E+00 -.118E-02 -.118E-03 -.328E-03
-.258E+02 -.249E+01 0.364E+02 0.232E+02 -.287E+01 -.395E+02 0.254E+01 0.537E+01 0.314E+01 -.571E-03 -.239E-04 -.623E-05
0.632E+02 -.843E+02 0.126E+02 -.646E+02 0.852E+02 -.119E+02 0.145E+01 -.839E+00 -.723E+00 -.127E-03 -.120E-03 0.679E-04
0.925E+02 -.605E+02 0.643E+02 -.945E+02 0.606E+02 -.644E+02 0.199E+01 -.552E-01 0.526E-01 -.382E-03 -.706E-03 0.404E-03
-.346E+02 -.164E+02 -.263E+02 0.355E+02 0.199E+02 0.287E+02 -.924E+00 -.353E+01 -.232E+01 -.422E-03 -.213E-03 -.694E-03
-.431E+02 0.293E+02 -.467E+02 0.441E+02 -.293E+02 0.476E+02 -.958E+00 -.299E-01 -.915E+00 -.218E-03 0.113E-03 -.719E-03
0.351E+02 -.470E+02 -.112E+02 -.355E+02 0.481E+02 0.116E+02 0.468E+00 -.110E+01 -.338E+00 -.357E-03 0.637E-04 -.229E-03
-.288E+02 -.311E+02 -.226E+02 0.304E+02 0.341E+02 0.256E+02 -.158E+01 -.296E+01 -.296E+01 0.515E-04 -.562E-04 -.784E-03
0.107E+03 -.649E+02 -.272E+01 -.109E+03 0.667E+02 0.144E+01 0.231E+01 -.179E+01 0.127E+01 -.101E-02 -.235E-03 0.525E-03
0.989E+02 -.196E+02 -.288E+02 -.998E+02 0.196E+02 0.280E+02 0.907E+00 -.571E-02 0.760E+00 -.109E-02 -.135E-03 0.513E-03
0.291E+02 0.531E+02 -.656E+02 -.287E+02 -.543E+02 0.655E+02 -.380E+00 0.125E+01 0.125E+00 -.745E-03 0.178E-03 -.199E-03
-.476E+02 0.838E+02 -.774E+02 0.501E+02 -.859E+02 0.791E+02 -.247E+01 0.214E+01 -.167E+01 -.133E-03 0.503E-03 -.802E-03
0.829E+02 0.262E+02 -.409E+02 -.850E+02 -.292E+02 0.384E+02 0.205E+01 0.298E+01 0.248E+01 -.759E-03 -.658E-04 0.111E-03
0.657E+02 0.179E+02 -.494E+02 -.670E+02 -.216E+02 0.477E+02 0.128E+01 0.372E+01 0.173E+01 -.181E-02 -.529E-03 0.878E-03
0.789E+02 -.557E+02 -.583E+02 -.747E+02 0.612E+02 0.591E+02 -.418E+01 -.548E+01 -.860E+00 -.101E-02 0.485E-04 0.384E-03
0.268E+02 0.601E+02 -.142E+03 -.264E+02 -.614E+02 0.144E+03 -.403E+00 0.134E+01 -.252E+01 -.101E-03 -.139E-03 0.378E-03
-.400E+02 0.548E+02 -.125E+03 0.411E+02 -.552E+02 0.127E+03 -.106E+01 0.473E+00 -.147E+01 0.184E-03 0.121E-03 -.260E-04
0.710E+02 0.119E+02 -.263E+01 -.764E+02 -.166E+02 0.239E+01 0.541E+01 0.468E+01 0.233E+00 0.283E-03 0.129E-04 0.615E-03
0.117E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.800E+02 0.618E+00 -.260E+01 0.215E+01 -.111E-02 0.314E-03 0.110E-02
0.135E+03 -.807E+02 0.659E+02 -.136E+03 0.817E+02 -.680E+02 0.107E+01 -.973E+00 0.205E+01 -.136E-02 0.374E-03 0.128E-02
-.424E+02 -.854E+01 -.548E+02 0.441E+02 0.108E+02 0.612E+02 -.170E+01 -.222E+01 -.640E+01 0.239E-03 0.298E-03 -.547E-03
-.163E+03 0.318E+01 0.275E+01 0.165E+03 -.382E+01 -.389E+01 -.203E+01 0.642E+00 0.115E+01 0.521E-03 0.686E-03 -.376E-03
-.189E+03 -.178E+02 -.244E+02 0.191E+03 0.174E+02 0.245E+02 -.220E+01 0.383E+00 -.121E+00 0.469E-03 0.430E-03 -.192E-03
-.770E+02 -.296E+02 0.196E+02 0.763E+02 0.286E+02 -.261E+02 0.706E+00 0.988E+00 0.652E+01 0.481E-03 0.461E-03 0.805E-03
0.807E+02 -.507E+02 -.402E+02 -.822E+02 0.512E+02 0.409E+02 0.142E+01 -.495E+00 -.656E+00 0.172E-03 0.306E-03 0.659E-03
0.130E+03 -.102E+02 -.152E+02 -.132E+03 0.105E+02 0.149E+02 0.213E+01 -.254E+00 0.302E+00 0.129E-03 -.225E-03 -.674E-03
-.293E+02 -.787E+01 -.354E+02 0.291E+02 0.986E+01 0.392E+02 0.245E+00 -.198E+01 -.388E+01 0.846E-03 -.237E-03 0.172E-03
0.485E+02 0.301E+02 0.848E+01 -.493E+02 -.304E+02 -.750E+01 0.836E+00 0.295E+00 -.983E+00 0.640E-04 0.640E-03 -.578E-04
-.521E+02 -.606E+02 0.581E+02 0.527E+02 0.616E+02 -.576E+02 -.627E+00 -.980E+00 -.474E+00 -.388E-03 0.618E-03 -.309E-03
-.405E+02 -.479E+02 0.124E+02 0.398E+02 0.485E+02 -.829E+01 0.758E+00 -.681E+00 -.409E+01 -.706E-04 0.411E-03 0.350E-03
-.103E+03 -.786E+02 0.989E+02 0.105E+03 0.804E+02 -.990E+02 -.243E+01 -.185E+01 0.123E+00 -.442E-03 0.697E-03 0.254E-03
-.198E+02 -.174E+02 0.919E+02 0.206E+02 0.173E+02 -.925E+02 -.787E+00 0.762E-01 0.611E+00 0.447E-03 0.448E-03 -.199E-03
0.114E+03 0.454E+02 0.795E+02 -.114E+03 -.461E+02 -.798E+02 0.898E+00 0.698E+00 0.313E+00 0.307E-05 0.517E-03 -.342E-03
0.139E+03 0.833E+02 0.268E+02 -.141E+03 -.856E+02 -.266E+02 0.259E+01 0.225E+01 -.253E+00 0.149E-03 0.570E-03 -.204E-03
0.743E+02 0.296E+02 0.627E+02 -.731E+02 -.308E+02 -.663E+02 -.122E+01 0.117E+01 0.359E+01 0.488E-03 -.232E-03 -.129E-03
-.179E+02 -.447E+02 0.122E+02 0.169E+02 0.480E+02 -.167E+02 0.997E+00 -.340E+01 0.452E+01 0.117E-02 -.371E-04 0.641E-03
0.377E+02 -.163E+02 -.691E+02 -.394E+02 0.180E+02 0.748E+02 0.171E+01 -.175E+01 -.573E+01 0.130E-02 -.205E-03 -.833E-04
0.161E+03 0.211E+02 0.522E+01 -.164E+03 -.219E+02 -.674E+01 0.244E+01 0.741E+00 0.154E+01 0.429E-04 -.680E-04 0.424E-03
0.157E+03 0.157E+02 -.277E+02 -.159E+03 -.163E+02 0.274E+02 0.153E+01 0.609E+00 0.248E+00 0.948E-04 -.478E-03 0.365E-03
-.154E+02 -.380E+02 -.258E+02 0.171E+02 0.362E+02 0.185E+02 -.177E+01 0.180E+01 0.727E+01 0.394E-03 -.564E-03 0.718E-03
-.151E+03 -.865E+02 -.125E+03 0.153E+03 0.872E+02 0.126E+03 -.172E+01 -.711E+00 -.880E+00 0.778E-03 -.256E-03 0.394E-03
-.144E+03 -.395E+02 -.996E+02 0.147E+03 0.393E+02 0.999E+02 -.228E+01 0.270E+00 -.350E+00 0.126E-02 -.254E-03 -.976E-03
0.288E+01 -.252E+02 -.156E+02 -.890E+01 0.286E+02 0.181E+02 0.602E+01 -.344E+01 -.242E+01 0.211E-03 0.120E-03 -.232E-03
0.370E+02 -.371E+02 0.105E+03 -.375E+02 0.376E+02 -.107E+03 0.461E+00 -.547E+00 0.262E+01 0.681E-03 -.104E-03 0.624E-03
0.972E+02 -.620E+02 0.128E+03 -.981E+02 0.630E+02 -.129E+03 0.887E+00 -.924E+00 0.110E+01 0.281E-03 -.659E-04 0.367E-03
0.311E+02 0.405E+02 0.476E+02 -.274E+02 -.444E+02 -.506E+02 -.364E+01 0.387E+01 0.304E+01 0.161E-05 -.351E-03 0.908E-03
-.168E+02 0.503E+02 -.115E+03 0.168E+02 -.501E+02 0.116E+03 0.360E-01 -.203E+00 -.928E+00 -.249E-03 -.106E-03 0.149E-03
-.758E+02 0.542E+02 -.952E+02 0.767E+02 -.550E+02 0.963E+02 -.977E+00 0.790E+00 -.113E+01 -.293E-03 -.773E-04 0.585E-03
0.561E+02 -.166E+01 0.399E+02 -.578E+02 0.437E+01 -.371E+02 0.167E+01 -.269E+01 -.281E+01 -.640E-03 0.236E-03 0.662E-03
0.829E+02 0.517E+02 0.435E+02 -.840E+02 -.522E+02 -.431E+02 0.111E+01 0.568E+00 -.404E+00 0.203E-03 0.505E-03 -.423E-04
-.302E+02 -.229E+02 0.197E+02 0.303E+02 0.239E+02 -.190E+02 -.148E+00 -.959E+00 -.675E+00 -.711E-03 0.144E-03 0.108E-03
0.393E+02 -.100E+02 0.201E+02 -.418E+02 0.118E+02 -.171E+02 0.245E+01 -.175E+01 -.307E+01 -.691E-03 0.564E-03 0.446E-04
-.117E+03 -.446E+02 -.465E+01 0.120E+03 0.468E+02 0.458E+01 -.266E+01 -.212E+01 0.612E-01 -.226E-03 -.177E-03 0.343E-03
-.798E+02 0.188E+02 -.190E+02 0.809E+02 -.185E+02 0.187E+02 -.108E+01 -.269E+00 0.358E+00 -.313E-04 -.766E-04 0.834E-03
0.578E+02 0.928E+02 0.465E+00 -.584E+02 -.935E+02 -.121E+01 0.557E+00 0.760E+00 0.737E+00 0.666E-03 0.354E-03 0.537E-03
0.139E+03 0.971E+02 0.388E+02 -.141E+03 -.989E+02 -.390E+02 0.240E+01 0.177E+01 0.191E+00 0.652E-03 0.556E-03 0.275E-03
-.737E+01 0.753E+02 0.294E+01 0.983E+01 -.776E+02 -.563E+01 -.248E+01 0.224E+01 0.270E+01 0.913E-03 0.419E-03 0.249E-03
-.531E+02 0.453E+02 -.430E+02 0.543E+02 -.482E+02 0.401E+02 -.119E+01 0.288E+01 0.293E+01 -.201E-03 -.120E-03 0.677E-03
-.186E+02 0.112E+01 -.745E+02 0.156E+02 0.420E+01 0.766E+02 0.300E+01 -.533E+01 -.209E+01 0.102E-02 0.718E-05 0.639E-03
0.770E+02 0.657E+02 0.536E+02 -.788E+02 -.673E+02 -.551E+02 0.178E+01 0.163E+01 0.148E+01 0.105E-02 0.136E-03 0.115E-02
0.717E+02 0.626E+02 0.151E+02 -.738E+02 -.634E+02 -.155E+02 0.208E+01 0.819E+00 0.332E+00 0.136E-02 0.466E-03 0.102E-02
-.751E+02 0.330E+02 -.640E+02 0.784E+02 -.396E+02 0.626E+02 -.331E+01 0.657E+01 0.135E+01 0.907E-03 0.415E-03 0.160E-03
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.675E+02 0.145E+03 -.171E+01 -.119E+01 -.882E+00 0.841E-03 0.433E-03 0.175E-03
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.148E+03 -.257E+01 -.118E+00 -.147E+01 0.621E-03 -.230E-03 0.524E-03
-.476E+02 -.555E+02 0.339E+02 0.446E+02 0.554E+02 -.378E+02 0.299E+01 0.104E+00 0.389E+01 -.100E-02 0.576E-03 0.120E-02
0.112E+01 -.710E+02 -.454E+02 -.442E+00 0.722E+02 0.474E+02 -.659E+00 -.121E+01 -.198E+01 0.123E-02 0.648E-03 0.144E-02
0.118E+03 0.216E+01 0.138E+02 -.120E+03 -.326E+01 -.130E+02 0.201E+01 0.110E+01 -.760E+00 -.567E-04 0.914E-03 -.472E-03
-.215E+02 0.849E+01 0.831E+02 0.252E+02 -.120E+02 -.795E+02 -.368E+01 0.349E+01 -.362E+01 -.803E-03 0.288E-03 0.689E-03
-.846E+02 -.706E+02 0.156E+03 0.862E+02 0.712E+02 -.158E+03 -.160E+01 -.608E+00 0.142E+01 0.342E-03 0.797E-03 0.510E-04
-.136E+03 -.558E+02 0.692E+02 0.139E+03 0.556E+02 -.694E+02 -.315E+01 0.184E+00 0.114E+00 0.151E-03 0.694E-03 0.121E-02
0.410E+02 -.240E+02 0.554E+02 -.416E+02 0.285E+02 -.578E+02 0.596E+00 -.440E+01 0.249E+01 -.127E-02 -.946E-03 -.419E-04
0.101E+02 -.262E+02 -.196E+02 -.109E+02 0.277E+02 0.196E+02 0.705E+00 -.151E+01 0.434E-01 -.260E-03 -.408E-03 0.117E-03
-.760E+02 0.720E+01 0.111E+03 0.761E+02 -.632E+01 -.112E+03 -.744E-01 -.884E+00 0.138E+01 0.338E-03 -.186E-03 0.975E-04
-.160E+02 -.260E+02 0.961E+02 0.137E+02 0.300E+02 -.976E+02 0.232E+01 -.401E+01 0.158E+01 0.108E-03 -.172E-03 0.320E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.896E+00 0.600E+00 0.296E+01 0.929E-03 0.171E-03 0.106E-03
-.104E+03 0.535E+02 0.797E+02 0.104E+03 -.542E+02 -.804E+02 -.513E+00 0.729E+00 0.722E+00 0.741E-03 0.212E-03 0.146E-03
-.438E+02 -.317E+01 -.803E+02 0.440E+02 0.285E+01 0.811E+02 -.200E+00 0.325E+00 -.831E+00 0.969E-03 0.141E-03 0.363E-04
0.247E+02 -.378E+02 -.135E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.879E+00 -.266E+01 0.243E-03 -.211E-03 0.413E-03
-.175E+02 0.205E+02 -.452E+02 0.198E+02 -.241E+02 0.463E+02 -.225E+01 0.362E+01 -.111E+01 0.490E-03 0.133E-03 0.728E-03
-.275E+02 0.707E+02 0.360E+02 0.300E+02 -.738E+02 -.336E+02 -.251E+01 0.304E+01 -.234E+01 0.338E-03 -.543E-03 -.385E-03
0.401E+02 -.332E+02 0.618E+02 -.433E+02 0.381E+02 -.641E+02 0.316E+01 -.489E+01 0.234E+01 0.237E-04 -.427E-03 -.260E-03
0.658E+02 0.831E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.602E+00 0.163E+01 0.111E+01 -.214E-03 -.739E-03 -.651E-03
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.487E+02 -.162E+03 0.989E+00 0.840E+00 0.172E+01 -.577E-03 -.737E-03 -.584E-03
0.183E+02 0.142E+02 0.303E+02 -.140E+02 -.197E+02 -.290E+02 -.432E+01 0.550E+01 -.134E+01 -.299E-03 -.332E-03 0.337E-03
-.901E+01 -.110E+03 -.658E+02 0.932E+01 0.112E+03 0.671E+02 -.305E+00 -.190E+01 -.126E+01 0.494E-04 0.988E-04 0.809E-03
-.452E+02 -.957E+02 -.716E+02 0.461E+02 0.964E+02 0.730E+02 -.909E+00 -.687E+00 -.135E+01 0.620E-05 0.394E-03 0.257E-03
0.632E+02 -.361E+01 0.322E+02 -.672E+02 0.554E+01 -.387E+02 0.406E+01 -.193E+01 0.648E+01 -.463E-03 0.389E-03 0.393E-04
0.113E+03 -.476E+02 -.871E+02 -.114E+03 0.485E+02 0.890E+02 0.187E+01 -.989E+00 -.190E+01 -.156E-02 0.772E-03 0.108E-03
0.109E+03 -.734E+02 -.421E+02 -.110E+03 0.741E+02 0.417E+02 0.988E+00 -.696E+00 0.321E+00 -.165E-02 0.976E-03 -.119E-02
0.456E+02 -.438E+02 0.306E+02 -.469E+02 0.446E+02 -.323E+02 0.127E+01 -.836E+00 0.173E+01 -.938E-03 0.125E-02 -.201E-02
-.276E+02 0.443E+02 0.589E+02 0.272E+02 -.441E+02 -.600E+02 0.308E+00 -.212E+00 0.110E+01 -.199E-03 0.703E-03 -.205E-02
-.617E+02 0.710E+02 0.541E+02 0.628E+02 -.715E+02 -.553E+02 -.106E+01 0.447E+00 0.123E+01 0.297E-03 0.192E-03 -.120E-02
0.109E+03 0.535E+01 0.640E+02 -.114E+03 -.518E+01 -.655E+02 0.491E+01 -.172E+00 0.152E+01 0.101E-03 0.596E-03 -.938E-03
-.131E+03 0.352E+02 -.897E+01 0.139E+03 -.364E+02 0.790E+01 -.831E+01 0.116E+01 0.108E+01 0.108E-02 -.499E-05 0.152E-03
-.402E+02 0.384E+02 0.497E+02 0.420E+02 -.400E+02 -.527E+02 -.172E+01 0.162E+01 0.305E+01 -.809E-03 -.169E-02 -.990E-03
0.824E+02 -.719E+02 -.120E+03 -.835E+02 0.744E+02 0.124E+03 0.106E+01 -.249E+01 -.472E+01 -.136E-02 0.219E-03 0.737E-03
-.972E+02 -.138E+02 0.725E+02 0.101E+03 0.127E+02 -.749E+02 -.355E+01 0.108E+01 0.236E+01 0.427E-03 0.229E-03 -.863E-03
0.703E+02 0.150E+01 -.742E+02 -.687E+02 -.291E+01 0.761E+02 -.164E+01 0.141E+01 -.199E+01 0.167E-02 -.856E-04 0.207E-03
0.311E+02 0.623E+02 0.116E+03 -.328E+02 -.640E+02 -.120E+03 0.169E+01 0.173E+01 0.355E+01 -.193E-04 -.132E-02 0.117E-02
-.276E+00 0.218E+02 -.136E+03 0.645E+00 -.223E+02 0.141E+03 -.361E+00 0.485E+00 -.543E+01 0.167E-02 0.137E-02 0.590E-03
0.880E+01 0.880E+02 0.823E+02 -.116E+02 -.947E+02 -.846E+02 0.281E+01 0.666E+01 0.227E+01 0.515E-03 -.430E-03 0.887E-03
0.652E+02 -.291E+02 0.679E+02 -.662E+02 0.298E+02 -.696E+02 0.103E+01 -.685E+00 0.176E+01 0.399E-03 -.772E-07 -.750E-03
0.134E+03 0.939E+01 0.201E+02 -.158E+03 -.246E+02 0.101E+02 0.245E+02 0.152E+02 -.301E+02 0.545E-03 -.134E-02 0.260E-02
0.655E+02 0.173E+03 -.169E+03 -.852E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.184E-02 0.466E-03 -.406E-02
0.708E+02 -.186E+03 0.238E+03 -.810E+02 0.227E+03 -.273E+03 0.103E+02 -.413E+02 0.350E+02 -.389E-02 -.194E-03 0.104E-02
-.282E+02 0.286E+03 -.142E+03 0.372E+02 -.329E+03 0.176E+03 -.903E+01 0.434E+02 -.344E+02 0.391E-02 -.160E-02 -.259E-02
-.169E+03 -.277E+03 0.214E+02 0.183E+03 0.331E+03 -.288E+02 -.139E+02 -.534E+02 0.744E+01 0.261E-02 -.619E-03 -.514E-03
-.644E+02 -.238E+02 0.106E+03 0.845E+02 0.360E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 -.179E-03 0.391E-03 0.719E-03
-.107E+03 0.247E+03 -.118E+03 0.135E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.665E-03 -.977E-03 -.224E-02
0.160E+03 -.643E+02 0.175E+03 -.198E+03 0.810E+02 -.212E+03 0.382E+02 -.167E+02 0.360E+02 0.158E-02 -.322E-03 -.424E-02
-.117E+03 0.834E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.177E+02 -.324E+02 -.189E-02 -.319E-03 -.372E-03
0.182E+03 -.205E+03 -.982E+02 -.214E+03 0.249E+03 0.890E+02 0.327E+02 -.442E+02 0.918E+01 -.790E-02 -.196E-02 0.352E-02
-.156E+03 -.254E+02 -.143E+03 0.187E+03 0.177E+02 0.171E+03 -.312E+02 0.765E+01 -.279E+02 0.787E-03 -.999E-03 0.219E-02
-.214E+02 0.217E+03 0.108E+02 -.543E+01 -.263E+03 -.209E+02 0.268E+02 0.460E+02 0.101E+02 0.404E-02 -.226E-02 0.111E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.432E-03 0.242E-02 0.177E-02
0.347E+03 0.131E+03 0.882E+01 -.397E+03 -.151E+03 0.849E+00 0.501E+02 0.200E+02 -.967E+01 0.249E-02 -.102E-02 0.197E-03
-.255E+03 -.986E+02 -.263E+03 0.287E+03 0.102E+03 0.304E+03 -.316E+02 -.357E+01 -.409E+02 0.327E-03 0.418E-02 0.101E-01
-.212E+03 -.567E+02 -.194E+03 0.233E+03 0.828E+02 0.219E+03 -.209E+02 -.262E+02 -.250E+02 0.442E-02 0.207E-02 -.151E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.336E+02 0.443E+02 0.133E+02 -.442E-02 0.707E-04 0.152E-02
-.112E+03 -.676E+02 0.193E+03 0.156E+03 0.929E+02 -.213E+03 -.441E+02 -.254E+02 0.198E+02 -.487E-02 -.276E-03 -.162E-02
0.219E+03 0.160E+03 0.159E+02 -.269E+03 -.179E+03 -.670E+01 0.506E+02 0.188E+02 -.920E+01 0.145E-02 0.231E-02 0.554E-03
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.216E-02 -.586E-03 0.215E-02
0.113E+03 -.964E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.842E+01 -.275E+02 -.331E+02 -.199E-02 0.944E-03 0.142E-02
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.181E+03 0.256E+02 0.106E+02 -.454E+02 -.677E-02 -.379E-02 -.239E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.371E+02 0.109E-02 -.810E-03 0.188E-02
0.891E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.267E-02 0.727E-03 0.722E-03
-.121E+02 0.818E+02 0.273E+03 0.193E+02 -.813E+02 -.329E+03 -.716E+01 -.551E+00 0.559E+02 -.453E-03 -.248E-02 -.104E-02
-.106E+02 -.424E+02 0.243E+01 0.108E+02 0.479E+02 -.470E+01 -.219E+00 -.554E+01 0.228E+01 0.153E-03 0.725E-04 -.150E-03
-.436E+01 0.565E+02 -.476E+02 0.384E+01 -.618E+02 0.501E+02 0.522E+00 0.535E+01 -.244E+01 0.152E-03 -.187E-03 -.313E-03
-.424E+02 -.144E+02 0.543E+02 0.458E+02 0.158E+02 -.589E+02 -.340E+01 -.148E+01 0.455E+01 0.150E-04 -.509E-04 0.130E-03
-.246E+02 -.427E+02 0.189E+02 0.284E+02 0.471E+02 -.184E+02 -.384E+01 -.440E+01 -.459E+00 -.357E-03 -.141E-03 0.377E-03
0.609E+02 0.206E+02 -.198E+02 -.645E+02 -.218E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 0.154E-03 -.101E-03 -.345E-04
0.565E+02 0.469E+02 -.290E+01 -.605E+02 -.512E+02 0.233E+01 0.394E+01 0.426E+01 0.570E+00 0.321E-03 -.262E-04 -.502E-05
-.351E+02 0.261E+02 0.196E+02 0.387E+02 -.304E+02 -.214E+02 -.360E+01 0.432E+01 0.181E+01 -.391E-03 -.935E-04 0.111E-03
-.641E+02 -.493E+01 -.113E+01 0.700E+02 0.512E+01 0.167E+01 -.585E+01 -.195E+00 -.533E+00 -.289E-03 -.440E-04 -.118E-03
0.292E+02 -.354E+02 -.113E+02 -.325E+02 0.396E+02 0.135E+02 0.334E+01 -.423E+01 -.225E+01 -.539E-04 -.142E-03 0.481E-05
0.443E+02 0.737E+00 0.176E+02 -.500E+02 -.154E+01 -.176E+02 0.578E+01 0.805E+00 0.230E-01 0.273E-03 -.236E-03 0.883E-04
0.401E+02 -.230E+02 0.234E+01 -.442E+02 0.263E+02 -.488E+01 0.416E+01 -.335E+01 0.253E+01 -.291E-03 -.758E-04 0.309E-04
-.239E+02 0.314E+02 -.248E+02 0.282E+02 -.347E+02 0.273E+02 -.427E+01 0.330E+01 -.250E+01 0.257E-04 0.110E-03 -.217E-03
-.255E+01 0.382E+02 -.614E+02 0.267E+01 -.427E+02 0.653E+02 -.130E+00 0.449E+01 -.397E+01 0.111E-03 0.319E-04 0.114E-03
-.433E+02 0.233E+02 -.559E+02 0.474E+02 -.235E+02 0.600E+02 -.408E+01 0.257E+00 -.415E+01 0.926E-04 0.300E-04 -.893E-04
0.326E+02 -.253E+02 0.334E+02 -.328E+02 0.300E+02 -.371E+02 0.272E+00 -.469E+01 0.371E+01 -.316E-03 -.731E-05 0.997E-04
0.408E+02 -.274E+02 0.349E+02 -.451E+02 0.280E+02 -.389E+02 0.438E+01 -.598E+00 0.391E+01 -.381E-03 0.627E-05 0.217E-03
-.562E+02 0.214E+01 0.157E+02 0.606E+02 -.351E+01 -.194E+02 -.433E+01 0.137E+01 0.370E+01 0.259E-03 0.174E-03 -.664E-04
-.713E+02 -.909E+01 -.119E+02 0.769E+02 0.929E+01 0.136E+02 -.561E+01 -.204E+00 -.166E+01 0.872E-04 0.388E-04 0.880E-04
0.456E+02 -.286E+02 -.236E+02 -.499E+02 0.301E+02 0.272E+02 0.431E+01 -.156E+01 -.358E+01 0.117E-03 0.246E-04 0.324E-04
0.752E+02 -.224E+01 0.938E+01 -.808E+02 0.187E+01 -.110E+02 0.559E+01 0.375E+00 0.167E+01 0.199E-03 -.910E-04 -.333E-04
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.469E+01 -.361E+01 0.258E+00 0.125E-03 0.147E-03 0.881E-04
0.487E+02 0.326E+02 -.594E+01 -.533E+02 -.362E+02 0.616E+01 0.469E+01 0.359E+01 -.220E+00 0.150E-05 -.287E-04 -.825E-05
0.658E+02 0.177E+02 0.129E+02 -.699E+02 -.199E+02 -.166E+02 0.415E+01 0.218E+01 0.376E+01 -.183E-03 0.539E-04 0.115E-03
0.656E+02 0.126E+02 -.855E+01 -.712E+02 -.129E+02 0.101E+02 0.556E+01 0.254E+00 -.155E+01 0.242E-03 0.645E-04 0.149E-03
-.622E+02 -.321E+02 -.496E+02 0.663E+02 0.338E+02 0.534E+02 -.402E+01 -.166E+01 -.385E+01 0.295E-03 -.698E-04 -.178E-03
-.712E+02 -.835E+01 -.316E+02 0.769E+02 0.811E+01 0.303E+02 -.576E+01 0.249E+00 0.133E+01 0.187E-03 0.531E-04 -.412E-03
0.116E+02 -.704E+01 0.424E+02 -.109E+02 0.734E+01 -.483E+02 -.753E+00 -.308E+00 0.589E+01 0.221E-03 -.134E-04 0.384E-05
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.333E+01 0.358E-04 0.215E-04 -.741E-04
-.181E+01 0.146E+02 -.596E+02 0.135E+01 -.144E+02 0.652E+02 0.461E+00 -.220E+00 -.568E+01 -.796E-04 0.216E-04 0.110E-03
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.265E+01 -.320E+01 -.760E-04 -.103E-04 0.255E-04
-.406E+02 -.253E+02 -.975E+01 0.453E+02 0.289E+02 0.985E+01 -.473E+01 -.360E+01 -.103E+00 -.167E-03 -.116E-03 0.106E-03
0.557E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.185E+02 0.485E+01 0.339E+01 0.120E+00 0.864E-04 0.875E-04 0.564E-04
0.413E+02 0.313E+02 0.386E+02 -.446E+02 -.357E+02 -.410E+02 0.321E+01 0.446E+01 0.242E+01 0.148E-03 -.314E-04 0.136E-03
0.479E+02 0.297E+02 0.113E+02 -.537E+02 -.297E+02 -.122E+02 0.589E+01 0.482E-01 0.827E+00 0.345E-03 0.209E-03 0.268E-03
-.455E+02 -.333E+02 -.477E+02 0.483E+02 0.376E+02 0.505E+02 -.280E+01 -.427E+01 -.279E+01 0.142E-03 -.173E-03 -.197E-03
-.680E+02 -.698E+01 -.524E+02 0.737E+02 0.632E+01 0.540E+02 -.576E+01 0.651E+00 -.156E+01 -.219E-03 -.498E-04 -.187E-04
0.630E+01 -.261E+02 -.576E+02 -.800E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.518E+01 0.324E-03 0.114E-03 0.117E-04
0.734E+02 0.116E+02 -.534E-01 -.791E+02 -.124E+02 0.119E+01 0.573E+01 0.805E+00 -.114E+01 0.876E-04 0.208E-03 -.129E-03
-.341E+02 -.271E+02 0.653E+02 0.356E+02 0.296E+02 -.705E+02 -.152E+01 -.249E+01 0.514E+01 0.172E-03 0.512E-05 0.810E-04
-.417E+02 -.184E+02 0.144E+02 0.474E+02 0.195E+02 -.154E+02 -.576E+01 -.110E+01 0.991E+00 0.144E-03 0.105E-03 0.300E-03
-.408E+02 0.216E+02 0.633E+02 0.432E+02 -.229E+02 -.685E+02 -.234E+01 0.134E+01 0.524E+01 0.241E-03 0.145E-05 -.204E-06
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 -.621E-04 -.215E-04 0.133E-03
0.230E+02 0.498E+02 0.549E+02 -.230E+02 -.548E+02 -.579E+02 0.631E-01 0.503E+01 0.301E+01 -.141E-03 -.120E-03 -.217E-03
0.380E+02 0.216E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.639E+00 0.463E+01 -.221E-03 -.176E-03 -.142E-03
-.229E+00 -.462E+02 -.371E+02 0.126E+00 0.512E+02 0.401E+02 0.102E+00 -.507E+01 -.294E+01 -.229E-04 0.190E-03 0.272E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.509E+00 -.476E+01 0.762E-05 0.620E-04 0.661E-04
0.381E+02 -.159E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.209E+01 -.136E+01 -.534E+01 -.505E-03 0.254E-03 0.532E-04
0.442E+02 -.293E+02 -.178E+02 -.490E+02 0.324E+02 0.183E+02 0.483E+01 -.309E+01 -.440E+00 -.168E-03 0.481E-04 -.486E-03
-.145E+02 0.258E+02 0.249E+02 0.167E+02 -.273E+02 -.300E+02 -.221E+01 0.149E+01 0.507E+01 -.134E-03 0.852E-04 -.324E-03
-.401E+02 0.356E+02 0.209E+02 0.451E+02 -.385E+02 -.214E+02 -.495E+01 0.290E+01 0.480E+00 -.175E-04 0.137E-05 -.145E-03
0.564E+02 0.248E+01 0.317E+02 -.619E+02 -.432E+01 -.360E+02 0.559E+01 0.184E+01 0.431E+01 0.103E-03 0.165E-03 0.129E-03
0.978E+01 -.184E+02 0.179E+02 -.127E+02 0.202E+02 -.227E+02 0.291E+01 -.182E+01 0.484E+01 -.166E-03 0.225E-03 -.405E-03
-----------------------------------------------------------------------------------------------
0.883E+01 0.478E+01 0.607E+02 -.886E-12 -.291E-12 0.107E-12 -.886E+01 -.481E+01 -.607E+02 0.196E-02 -.119E-02 0.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66991 5.99203 11.87511 -0.001382 -0.000393 -0.001523
0.29963 6.68885 12.47165 -0.000677 -0.006827 0.000562
0.38750 7.96305 11.89285 0.002334 -0.003362 -0.001385
12.84577 8.07930 10.86256 -0.006333 0.001300 -0.008152
1.31297 8.90541 12.32575 0.002429 -0.005121 0.000621
2.12711 8.48780 13.37210 -0.001148 -0.001581 -0.003324
2.05270 7.20461 0.46199 0.000019 0.001103 0.000565
1.14274 6.25284 0.01769 0.000175 -0.000242 0.001843
2.90643 7.17283 1.67685 0.002933 0.003804 0.004107
3.02404 9.31673 0.74072 0.007296 0.001836 0.009439
3.67329 9.06805 3.10750 -0.000348 -0.000086 -0.001119
4.61125 10.08924 3.24827 -0.005147 -0.004559 0.003516
4.69961 10.80050 4.44644 -0.003123 0.001476 0.006811
3.84435 10.47031 5.49603 -0.003574 0.002009 -0.000817
2.91219 9.43266 5.36370 -0.002157 0.006261 -0.000323
2.82699 8.73238 4.17395 -0.000168 0.001263 -0.005251
4.49059 12.27293 7.01631 0.003286 0.001617 -0.000759
5.87932 12.37377 7.04874 -0.007788 0.011735 0.001020
6.46221 0.03164 7.62373 -0.012146 0.001769 0.004764
5.65246 1.03959 8.15090 0.000765 0.009711 0.001016
4.25942 0.94600 8.07434 0.003676 0.001482 0.003059
3.68389 13.29575 7.50344 -0.005500 0.000668 -0.003903
7.21334 2.06308 9.84283 0.009655 0.003061 0.010032
7.33413 3.43282 10.41513 0.000827 0.001223 0.003818
6.37316 4.24779 9.80883 -0.001112 0.003929 0.003529
5.68186 3.45100 8.77263 -0.003664 0.006455 0.001695
6.17075 5.57909 10.16184 0.004234 -0.003895 -0.001895
7.04813 6.06183 11.12503 0.008913 -0.003569 -0.000987
8.02812 5.25386 11.70765 0.005782 -0.005169 -0.000109
8.19645 3.90881 11.39687 -0.001786 0.005101 0.005190
8.88519 6.10636 12.55905 0.011954 -0.008135 0.004533
7.24585 7.45516 11.60932 -0.006394 -0.003087 -0.011646
9.31133 8.56418 12.55117 0.005650 0.001247 0.000152
10.31532 8.50279 0.05335 0.003107 0.001385 -0.000676
11.30783 9.47314 0.08261 0.006818 0.001844 0.007881
11.28039 10.52877 12.64594 0.001395 0.001346 -0.007495
10.24405 10.63590 11.71845 0.000306 -0.003767 -0.003176
9.26103 9.65256 11.66477 0.006342 -0.004006 -0.006839
12.64230 11.96817 0.42380 0.008123 0.001517 -0.003584
0.44504 12.10048 0.79703 -0.015389 0.001470 0.011473
0.76519 12.49985 2.10094 -0.016429 -0.001422 -0.002691
13.27309 12.79970 2.99405 0.006652 0.003059 0.016190
11.93836 12.77585 2.56588 0.004888 0.001701 -0.000001
11.61814 12.34692 1.29425 -0.002313 -0.004128 -0.007620
12.61888 12.31966 5.28850 -0.006259 -0.002426 0.006607
12.67614 13.03227 6.57034 -0.000662 -0.000622 0.001765
0.19472 0.47873 6.50615 0.000205 -0.007641 0.003317
0.67575 0.53099 5.08092 0.007179 0.001763 -0.002087
0.61672 1.16723 7.64126 -0.005034 -0.008978 -0.004317
13.38617 0.96236 8.79120 -0.010957 0.000683 -0.007422
12.22058 0.20080 8.76592 -0.000805 0.001659 -0.000827
11.85209 12.89196 7.67542 0.004019 0.003223 0.006987
11.52306 0.31005 10.05944 -0.008841 -0.001884 -0.001808
0.04810 1.49061 10.20533 -0.022464 -0.016679 -0.005232
11.98455 1.47608 12.21871 -0.005855 -0.002301 -0.006032
10.63326 1.48824 12.61365 0.007886 0.003585 0.014158
10.26524 1.93353 0.41202 0.001113 -0.002186 -0.011311
11.23456 2.40032 1.30170 -0.003575 -0.002053 -0.011875
12.58141 2.36565 0.93082 -0.009871 -0.001232 -0.002440
12.95733 1.89560 13.14597 -0.012175 -0.005549 -0.002576
9.83263 3.38993 3.06135 -0.002371 -0.000346 0.005033
8.88123 4.03198 2.26116 -0.003924 -0.000159 0.003396
7.81239 4.71034 2.85408 -0.005510 0.007338 -0.002439
7.68239 4.75264 4.24094 0.008543 -0.000803 0.003941
8.62940 4.09313 5.03839 -0.002567 0.005863 -0.000861
9.69234 3.41165 4.45769 -0.002818 0.002281 0.003598
5.44322 5.37527 5.40428 -0.005837 0.017823 0.011824
5.16349 6.51657 6.35269 0.007582 0.003442 -0.002179
6.27262 7.37112 6.34698 0.000679 0.002291 0.005694
7.22012 6.88215 5.32213 0.017516 0.011913 -0.006960
6.41643 8.45248 7.21439 0.000915 -0.007591 -0.011299
5.34436 8.66114 8.07058 -0.011042 -0.006183 0.001689
4.19068 7.87529 8.02718 -0.004862 -0.006767 -0.004999
4.06798 6.77064 7.17954 0.002165 0.000304 0.001711
3.18613 8.49881 8.93635 -0.011498 -0.000970 0.001911
5.14214 9.76042 9.04614 0.004510 0.002500 -0.003502
3.07563 10.79108 10.01102 -0.000177 -0.012807 -0.002690
1.71090 10.94186 9.74001 0.009075 -0.003720 0.006323
1.03866 12.10935 10.09234 -0.007453 -0.000863 0.000984
1.73855 13.19092 10.63482 0.000152 0.003662 0.001061
3.06982 12.99805 11.02077 -0.014397 -0.004737 -0.003926
3.73103 11.80287 10.73558 -0.009188 -0.010458 -0.004402
1.49554 3.64186 10.05247 -0.006195 -0.009225 -0.041314
0.09456 3.06573 10.20653 0.016301 0.007036 -0.005614
12.63615 3.59415 9.21973 -0.000761 0.003717 -0.016824
13.03289 4.31021 8.14125 0.005359 -0.006376 0.005855
0.90438 4.53261 7.86182 0.000598 -0.001917 0.000817
1.86147 4.18541 8.75268 0.001054 -0.000961 -0.011297
11.14142 5.87369 7.93200 -0.000005 -0.001203 0.003300
10.92744 6.99815 7.01520 0.001291 0.002939 -0.001476
11.57325 6.71512 5.80265 -0.003888 0.000460 -0.003756
12.36573 5.47340 5.99073 0.001456 -0.007096 -0.010277
11.44425 7.53976 4.68712 -0.002105 0.001983 -0.000803
10.68129 8.68377 4.90130 0.001745 -0.002439 0.003368
10.15697 9.01367 6.15311 0.000923 0.000601 0.002217
10.23801 8.17759 7.25485 -0.000470 0.004331 0.000522
9.37864 10.26119 6.02907 -0.009181 0.003628 -0.000300
10.14888 9.66950 3.92304 0.005350 -0.006635 0.009055
8.65855 11.69580 4.14696 -0.000646 -0.004783 0.004417
7.86087 11.58193 3.00366 0.003798 -0.004534 0.004711
7.06433 12.65168 2.59346 0.000795 -0.001432 -0.002045
7.06618 0.36868 3.33927 0.002597 0.004860 0.001548
7.90782 0.49603 4.45017 0.000290 -0.005977 -0.005325
8.70386 12.90746 4.84929 0.000832 0.000515 0.000360
5.61235 1.72605 1.94512 0.001486 0.000209 0.005204
4.42293 2.45295 2.05268 0.007354 -0.001840 -0.001048
3.77847 2.86467 0.88890 0.007988 -0.002842 -0.003874
4.30176 2.54607 13.10257 -0.004949 0.000781 -0.008545
5.48771 1.81638 13.01918 -0.009056 0.003557 -0.002906
6.16247 1.41328 0.70010 0.006367 -0.004915 0.000070
12.13043 6.88488 10.95858 -0.002715 0.000599 0.001078
3.40793 8.49126 1.83391 -0.000677 -0.001489 0.007727
6.21404 2.15027 8.83796 0.008470 -0.003585 0.006428
8.45018 7.44456 12.35818 -0.002428 -0.002593 -0.005993
13.45340 13.01400 4.39329 0.003506 0.003137 0.002616
12.34682 1.05402 10.90450 0.014235 0.005103 -0.011112
6.75595 5.62916 4.89980 0.000973 0.006992 0.003293
3.78302 9.66764 9.47619 0.010202 0.002736 -0.004051
12.11392 5.04331 7.33821 -0.001245 -0.011861 0.009314
9.35735 10.57880 4.66670 -0.010543 0.002375 0.004946
3.80863 11.09876 6.71654 0.000034 0.005909 -0.005820
12.24462 4.87070 12.12171 -0.005406 -0.008035 0.000721
12.60534 8.98518 10.07661 -0.001729 -0.012514 0.000283
3.10750 6.24119 2.44074 0.001897 0.006864 0.014556
3.33115 10.48970 0.59872 0.004234 0.005037 0.009190
12.31372 11.46970 12.64006 0.005136 0.005326 0.001516
7.79851 1.04835 10.17996 -0.002171 0.004943 0.006094
4.82185 3.82863 7.98872 -0.015725 0.003626 -0.015079
9.80514 5.74261 13.27420 0.002806 0.004285 -0.000894
6.53509 8.42689 11.40090 -0.001369 0.002438 -0.013055
10.98277 2.77895 2.61297 -0.003475 0.000817 0.005200
12.00398 11.28955 5.04676 -0.005468 -0.002165 -0.002126
1.50691 1.26549 4.57945 0.008001 0.001136 -0.005923
10.41092 13.32173 10.30665 0.002049 -0.000508 -0.003448
2.26041 3.70991 11.02039 0.033635 -0.003136 0.024319
1.23177 1.00654 10.84521 0.007625 0.001571 0.002828
4.74491 4.42731 5.11191 -0.011403 -0.013798 0.001435
8.21680 7.44244 4.88673 0.001723 -0.003431 0.003875
2.04848 8.09532 9.14778 -0.021378 -0.003466 0.004147
5.95270 10.60035 9.39082 0.000618 -0.003219 -0.010665
6.23508 1.43864 3.14721 0.007271 0.000471 0.004267
10.59023 5.66398 9.01130 -0.000871 0.012839 0.004150
13.11498 4.91046 5.21202 0.000365 0.001576 -0.000424
8.81996 10.87665 6.93367 -0.007653 0.002859 0.004856
10.29352 9.69063 2.71566 -0.001909 0.001728 -0.002941
1.35514 9.91266 11.91663 0.003544 -0.007978 0.004707
1.04776 5.26561 0.47121 0.001709 0.010468 0.002388
5.24909 10.35699 2.40844 -0.005364 -0.000597 0.000397
5.41185 11.61786 4.54260 0.004817 0.001166 -0.005092
2.23371 9.21640 6.18979 0.006984 0.007355 -0.003869
2.08409 7.94288 4.05812 0.005018 0.016026 0.007328
6.52155 11.56758 6.70094 0.003310 0.004034 0.003321
7.54597 0.08725 7.71134 -0.001015 0.000358 0.005007
3.63622 1.72908 8.50055 0.003306 -0.009722 -0.002935
2.60557 13.15498 7.49548 0.013637 0.001716 -0.000032
5.40763 6.19836 9.69294 0.004547 0.000160 -0.005946
8.97499 3.29898 11.85593 -0.004772 0.008435 0.002577
10.33695 7.69296 0.77476 -0.004478 0.004697 -0.006736
12.08311 9.42538 0.84578 0.002099 0.005042 -0.000110
10.20095 11.48533 11.03927 0.010359 -0.001913 0.000446
8.45799 9.74399 10.93388 0.012355 -0.004330 0.000741
1.24201 11.84253 0.09966 -0.001064 -0.004502 0.001400
1.80772 12.53536 2.41868 0.001130 -0.004658 -0.002001
11.14207 13.06933 3.24977 0.004576 -0.001542 -0.010421
10.57822 12.27829 0.97723 0.010925 0.001194 0.004306
1.48144 1.82868 7.61035 0.001794 -0.005576 -0.000009
10.98603 12.22784 7.70556 0.008619 0.005271 0.000241
9.86853 1.11294 11.93568 0.005503 0.005357 0.005762
9.21663 1.89133 0.70597 0.004977 0.004920 -0.004089
13.33884 2.68274 1.64968 -0.005012 0.000715 -0.002511
0.47787 1.85525 12.89305 -0.001590 0.002430 0.006404
9.01039 4.07044 1.18301 -0.001163 -0.000455 -0.007752
7.09492 5.24247 2.22732 -0.003303 0.000830 0.012237
8.54065 4.13877 6.12669 -0.002167 0.002457 -0.014414
10.44208 2.90964 5.07154 0.000179 0.001707 -0.011618
7.29075 9.10352 7.22476 -0.004228 -0.004909 -0.002340
3.17352 6.15160 7.15901 -0.003459 0.005995 0.004405
1.13818 10.13742 9.28547 -0.002639 0.007612 -0.006382
13.50701 12.12993 9.93284 -0.002883 -0.000953 -0.003793
3.59670 0.33026 11.53737 -0.002557 -0.002201 -0.001572
4.77084 11.68694 11.02932 -0.004442 -0.003481 -0.007230
13.30249 3.36646 11.21626 -0.002244 0.002311 0.005244
11.57976 3.42705 9.42531 -0.002678 0.002940 -0.000759
1.17605 5.01185 6.92059 0.000416 -0.006389 0.005810
2.91457 4.39852 8.57195 -0.003063 -0.004839 -0.001119
11.87992 7.29217 3.71829 -0.005665 -0.001406 0.007308
9.78652 8.42071 8.21705 -0.003610 0.002994 -0.000977
7.83792 10.64378 2.44925 0.004508 0.001665 0.010389
6.40930 12.53471 1.73132 -0.000843 0.002761 0.002219
7.89474 1.43309 5.00292 -0.001075 0.003329 0.001450
9.33613 13.00459 5.72982 -0.001362 -0.005573 -0.001388
4.03594 2.70086 3.04193 0.005701 0.000462 0.008834
2.85916 3.44716 0.96797 0.002299 0.000313 0.004913
5.90599 1.54273 12.05004 -0.006784 -0.003000 0.006363
7.10134 0.86645 0.62089 -0.005691 -0.000808 -0.000464
11.34554 6.63304 10.34927 0.003097 -0.004380 0.001301
3.78079 2.87072 12.20329 -0.001572 -0.001912 0.011354
-----------------------------------------------------------------------------------
total drift: -0.019727 -0.027557 0.047876
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6120061935 eV
energy without entropy= -1428.6606330278 energy(sigma->0) = -1428.62821514
d Force = 0.4976007E-04[ 0.438E-04, 0.558E-04] d Energy = 0.5748342E-04-0.772E-05
d Force =-0.6549406E+00[-0.655E+00,-0.655E+00] d Ewald =-0.6549406E+00-0.158E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4438642E-04 (-0.4300951E-02)
number of electron 691.9999990 magnetization
augmentation part 29.5049744 magnetization
free energy = -0.142861196283E+04 energy without entropy= -0.142866055363E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.7683181E-04 (-0.9345148E-04)
number of electron 691.9999990 magnetization
augmentation part 29.5047942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
0.9713
free energy = -0.142861203966E+04 energy without entropy= -0.142866061598E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4418391E-05 (-0.2054296E-05)
number of electron 691.9999990 magnetization
augmentation part 29.5047942 magnetization
free energy = -0.142861203525E+04 energy without entropy= -0.142866060329E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1541 2 -55.2414 3 -55.2586 4 -57.1753 5 -55.1039
6 -55.3068 7 -55.3237 8 -55.2091 9 -57.2450 10 -57.2645
11 -55.3606 12 -54.4448 13 -54.3257 14 -55.8759 15 -54.3802
16 -54.4952 17 -55.6910 18 -54.2722 19 -54.3689 20 -55.4159
21 -54.4209 22 -54.2621 23 -57.4326 24 -55.5432 25 -55.5397
26 -57.4769 27 -55.4442 28 -55.5501 29 -55.5146 30 -55.3644
31 -57.4084 32 -57.4570 33 -55.3318 34 -54.1335 35 -54.0846
36 -55.4448 37 -53.8973 38 -54.1586 39 -55.5897 40 -54.1588
41 -54.3244 42 -55.2713 43 -54.2838 44 -54.1413 45 -57.3157
46 -55.3439 47 -55.4259 48 -57.3123 49 -55.2959 50 -55.4986
51 -55.2667 52 -55.2132 53 -56.9530 54 -57.5117 55 -55.3885
56 -54.2193 57 -54.3090 58 -55.7188 59 -54.1950 60 -54.2898
61 -56.0005 62 -54.4030 63 -54.5804 64 -55.4267 65 -54.6850
66 -54.5287 67 -57.2369 68 -55.4071 69 -55.4063 70 -57.2947
71 -55.2475 72 -55.3523 73 -55.3982 74 -55.3291 75 -57.3372
76 -57.1864 77 -55.3304 78 -54.1888 79 -54.2418 80 -55.7684
81 -54.1542 82 -54.2063 83 -56.4612 84 -55.0430 85 -55.0390
86 -56.0546 87 -55.1919 88 -54.6335 89 -57.8770 90 -55.6090
91 -55.6154 92 -57.7272 93 -55.4238 94 -55.4500 95 -55.4322
96 -55.4108 97 -57.3561 98 -57.3019 99 -55.4604 100 -54.5563
101 -54.4424 102 -55.8739 103 -54.3254 104 -54.5336 105 -55.4746
106 -53.8021 107 -53.8635 108 -53.6701 109 -53.9952 110 -54.0599
111 -70.2789 112 -70.6195 113 -70.9180 114 -70.8788 115 -70.6984
116 -70.5735 117 -70.6124 118 -70.7054 119 -71.1983 120 -70.8046
121 -77.2656 122 -75.8475 123 -75.8190 124 -75.9475 125 -76.0023
126 -76.8698 127 -76.1039 128 -76.1963 129 -76.1481 130 -76.1589
131 -77.3169 132 -76.0929 133 -75.9475 134 -75.5334 135 -75.7675
136 -77.2023 137 -75.8664 138 -76.0269 139 -76.0216 140 -75.8923
141 -77.1370 142 -76.6953 143 -76.4480 144 -76.0703 145 -75.9908
146 -37.9638 147 -38.1134 148 -37.6275 149 -37.6379 150 -37.7575
151 -37.7671 152 -37.4937 153 -37.5141 154 -37.7511 155 -37.6530
156 -38.4159 157 -38.2234 158 -37.2913 159 -37.4210 160 -36.9679
161 -37.2893 162 -37.3493 163 -37.4354 164 -37.5871 165 -37.4454
166 -38.2975 167 -38.1264 168 -37.2549 169 -37.7254 170 -37.4199
171 -37.4471 172 -37.6372 173 -37.7348 174 -38.0407 175 -37.8785
176 -38.1790 177 -38.2705 178 -37.2845 179 -37.6856 180 -37.3829
181 -37.2132 182 -37.8841 183 -38.1148 184 -38.1864 185 -37.7510
186 -38.3360 187 -38.3732 188 -37.7110 189 -37.7541 190 -37.6093
191 -37.8211 192 -36.8968 193 -37.0520 194 -37.3488 195 -37.5833
196 -39.8590 197 -36.8288
E-fermi : -0.4014 XC(G=0): -7.3478 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9895 2.00000
2 -22.6738 2.00000
3 -22.6569 2.00000
4 -22.6297 2.00000
5 -22.6261 2.00000
6 -22.5787 2.00000
7 -22.5573 2.00000
8 -22.5351 2.00000
9 -22.4647 2.00000
10 -22.4446 2.00000
11 -22.4043 2.00000
12 -22.3967 2.00000
13 -22.3569 2.00000
14 -22.2857 2.00000
15 -22.2266 2.00000
16 -22.1066 2.00000
17 -22.0892 2.00000
18 -21.9810 2.00000
19 -21.9341 2.00000
20 -21.8953 2.00000
21 -21.8888 2.00000
22 -21.8722 2.00000
23 -21.7953 2.00000
24 -21.7427 2.00000
25 -21.5135 2.00000
26 -20.2765 2.00000
27 -19.9533 2.00000
28 -19.8900 2.00000
29 -19.8726 2.00000
30 -19.7705 2.00000
31 -19.7307 2.00000
32 -19.7302 2.00000
33 -19.6987 2.00000
34 -19.6527 2.00000
35 -19.3867 2.00000
36 -18.1634 2.00000
37 -18.1036 2.00000
38 -17.9725 2.00000
39 -17.9335 2.00000
40 -17.7547 2.00000
41 -17.2821 2.00000
42 -17.1350 2.00000
43 -17.1171 2.00000
44 -16.9770 2.00000
45 -16.9051 2.00000
46 -16.8466 2.00000
47 -16.7697 2.00000
48 -16.6915 2.00000
49 -16.5936 2.00000
50 -16.4074 2.00000
51 -16.0224 2.00000
52 -15.9563 2.00000
53 -15.8634 2.00000
54 -15.7545 2.00000
55 -15.6241 2.00000
56 -15.3629 2.00000
57 -15.2739 2.00000
58 -15.2529 2.00000
59 -15.0699 2.00000
60 -15.0114 2.00000
61 -14.9907 2.00000
62 -14.7827 2.00000
63 -14.7522 2.00000
64 -14.7248 2.00000
65 -14.4242 2.00000
66 -14.3362 2.00000
67 -14.2954 2.00000
68 -14.2220 2.00000
69 -14.1991 2.00000
70 -14.1768 2.00000
71 -14.0879 2.00000
72 -14.0326 2.00000
73 -13.9914 2.00000
74 -13.9755 2.00000
75 -13.9296 2.00000
76 -13.8715 2.00000
77 -13.7160 2.00000
78 -13.6500 2.00000
79 -13.4943 2.00000
80 -13.3880 2.00000
81 -13.0445 2.00000
82 -12.9225 2.00000
83 -12.8849 2.00000
84 -12.7852 2.00000
85 -12.6643 2.00000
86 -12.5670 2.00000
87 -12.5500 2.00000
88 -12.5055 2.00000
89 -12.4495 2.00000
90 -12.2897 2.00000
91 -12.1715 2.00000
92 -12.0010 2.00000
93 -11.9681 2.00000
94 -11.7420 2.00000
95 -11.7027 2.00000
96 -11.6225 2.00000
97 -11.4622 2.00000
98 -11.4507 2.00000
99 -11.3241 2.00000
100 -11.2110 2.00000
101 -11.1699 2.00000
102 -11.0740 2.00000
103 -11.0422 2.00000
104 -10.9965 2.00000
105 -10.9758 2.00000
106 -10.8988 2.00000
107 -10.8382 2.00000
108 -10.6886 2.00000
109 -10.6514 2.00000
110 -10.5724 2.00000
111 -10.5482 2.00000
112 -10.5315 2.00000
113 -10.4230 2.00000
114 -10.3783 2.00000
115 -10.3369 2.00000
116 -10.2706 2.00000
117 -10.2668 2.00000
118 -10.2033 2.00000
119 -10.1859 2.00000
120 -10.1057 2.00000
121 -10.0565 2.00000
122 -10.0053 2.00000
123 -9.9217 2.00000
124 -9.8014 2.00000
125 -9.7144 2.00000
126 -9.5728 2.00000
127 -9.4745 2.00000
128 -9.4212 2.00000
129 -9.3302 2.00000
130 -9.2203 2.00000
131 -9.1772 2.00000
132 -9.1176 2.00000
133 -9.0967 2.00000
134 -9.0436 2.00000
135 -8.9516 2.00000
136 -8.8614 2.00000
137 -8.8182 2.00000
138 -8.8038 2.00000
139 -8.7888 2.00000
140 -8.7075 2.00000
141 -8.6974 2.00000
142 -8.4682 2.00000
143 -8.4054 2.00000
144 -8.3487 2.00000
145 -8.2830 2.00000
146 -8.1397 2.00000
147 -8.1053 2.00000
148 -8.0800 2.00000
149 -8.0110 2.00000
150 -7.9037 2.00000
151 -7.8617 2.00000
152 -7.8431 2.00000
153 -7.7986 2.00000
154 -7.7861 2.00000
155 -7.7112 2.00000
156 -7.6694 2.00000
157 -7.6245 2.00000
158 -7.5721 2.00000
159 -7.5247 2.00000
160 -7.4240 2.00000
161 -7.3897 2.00000
162 -7.3432 2.00000
163 -7.2964 2.00000
164 -7.2148 2.00000
165 -7.1950 2.00000
166 -7.1589 2.00000
167 -7.1393 2.00000
168 -7.1224 2.00000
169 -7.1158 2.00000
170 -7.1001 2.00000
171 -7.0548 2.00000
172 -7.0328 2.00000
173 -7.0237 2.00000
174 -7.0034 2.00000
175 -6.9623 2.00000
176 -6.9355 2.00000
177 -6.9132 2.00000
178 -6.8900 2.00000
179 -6.8550 2.00000
180 -6.8232 2.00000
181 -6.8124 2.00000
182 -6.7964 2.00000
183 -6.7485 2.00000
184 -6.7412 2.00000
185 -6.6911 2.00000
186 -6.6848 2.00000
187 -6.6599 2.00000
188 -6.6369 2.00000
189 -6.5889 2.00000
190 -6.5724 2.00000
191 -6.5249 2.00000
192 -6.4777 2.00000
193 -6.4593 2.00000
194 -6.4392 2.00000
195 -6.3981 2.00000
196 -6.3800 2.00000
197 -6.3772 2.00000
198 -6.3546 2.00000
199 -6.3350 2.00000
200 -6.2930 2.00000
201 -6.2700 2.00000
202 -6.2276 2.00000
203 -6.1963 2.00000
204 -6.1824 2.00000
205 -6.1452 2.00000
206 -6.1262 2.00000
207 -6.1054 2.00000
208 -6.0988 2.00000
209 -6.0520 2.00000
210 -6.0270 2.00000
211 -6.0057 2.00000
212 -5.9932 2.00000
213 -5.9516 2.00000
214 -5.9440 2.00000
215 -5.9199 2.00000
216 -5.9064 2.00000
217 -5.8910 2.00000
218 -5.8693 2.00000
219 -5.8526 2.00000
220 -5.8258 2.00000
221 -5.7996 2.00000
222 -5.7694 2.00000
223 -5.7567 2.00000
224 -5.7121 2.00000
225 -5.6926 2.00000
226 -5.6822 2.00000
227 -5.6391 2.00000
228 -5.6177 2.00000
229 -5.5767 2.00000
230 -5.5511 2.00000
231 -5.5332 2.00000
232 -5.5202 2.00000
233 -5.5169 2.00000
234 -5.4623 2.00000
235 -5.4507 2.00000
236 -5.4000 2.00000
237 -5.3789 2.00000
238 -5.3584 2.00000
239 -5.3300 2.00000
240 -5.3102 2.00000
241 -5.2854 2.00000
242 -5.2570 2.00000
243 -5.2404 2.00000
244 -5.2109 2.00000
245 -5.1909 2.00000
246 -5.1795 2.00000
247 -5.1198 2.00000
248 -5.1030 2.00000
249 -5.0944 2.00000
250 -5.0783 2.00000
251 -5.0571 2.00000
252 -5.0135 2.00000
253 -4.9800 2.00000
254 -4.9668 2.00000
255 -4.9391 2.00000
256 -4.9196 2.00000
257 -4.8532 2.00000
258 -4.8419 2.00000
259 -4.8187 2.00000
260 -4.7845 2.00000
261 -4.7720 2.00000
262 -4.7379 2.00000
263 -4.6953 2.00000
264 -4.6446 2.00000
265 -4.6295 2.00000
266 -4.5628 2.00000
267 -4.4915 2.00000
268 -4.3997 2.00000
269 -4.3430 2.00000
270 -4.3185 2.00000
271 -4.2953 2.00000
272 -4.1485 2.00000
273 -4.1453 2.00000
274 -4.1115 2.00000
275 -4.0817 2.00000
276 -3.9939 2.00000
277 -3.9930 2.00000
278 -3.8706 2.00000
279 -3.8152 2.00000
280 -3.7138 2.00000
281 -3.6090 2.00000
282 -3.5665 2.00000
283 -3.4525 2.00000
284 -3.4452 2.00000
285 -3.4263 2.00000
286 -3.4085 2.00000
287 -3.2724 2.00000
288 -3.1349 2.00000
289 -3.0661 2.00000
290 -2.9882 2.00000
291 -2.9318 2.00000
292 -2.9053 2.00000
293 -2.8729 2.00000
294 -2.8687 2.00000
295 -2.8494 2.00000
296 -2.8139 2.00000
297 -2.7832 2.00000
298 -2.7564 2.00000
299 -2.7439 2.00000
300 -2.6823 2.00000
301 -2.6378 2.00000
302 -2.6292 2.00000
303 -2.6011 2.00000
304 -2.5635 2.00000
305 -2.5163 2.00000
306 -2.4944 2.00000
307 -2.4750 2.00000
308 -2.3909 2.00000
309 -2.3795 2.00000
310 -2.3736 2.00000
311 -2.3572 2.00000
312 -2.3230 2.00000
313 -2.2999 2.00000
314 -2.2938 2.00000
315 -2.2371 2.00000
316 -2.2234 2.00000
317 -2.1910 2.00000
318 -2.0780 2.00000
319 -1.9920 2.00000
320 -1.9399 2.00000
321 -1.8990 2.00000
322 -1.8639 2.00000
323 -1.8507 2.00000
324 -1.8175 2.00000
325 -1.8067 2.00000
326 -1.7950 2.00000
327 -1.7782 2.00000
328 -1.7475 2.00000
329 -1.6904 2.00000
330 -1.6470 2.00000
331 -1.6426 2.00000
332 -1.5663 2.00000
333 -1.5535 2.00000
334 -1.5083 2.00000
335 -1.5008 2.00000
336 -1.4740 2.00000
337 -1.4565 2.00000
338 -1.4141 2.00000
339 -1.3943 2.00000
340 -1.3185 2.00000
341 -1.2112 2.00000
342 -0.9024 2.00227
343 -0.7295 2.04244
344 -0.6536 2.07054
345 -0.5602 1.97685
346 -0.5381 1.90790
347 0.4900 -0.00000
348 0.5888 -0.00000
349 0.7864 -0.00000
350 0.8428 -0.00000
351 1.0238 -0.00000
352 1.1525 -0.00000
353 1.6050 -0.00000
354 1.6196 -0.00000
355 1.7693 -0.00000
356 1.7946 -0.00000
357 1.8466 -0.00000
358 1.9107 -0.00000
359 1.9258 -0.00000
360 2.1136 -0.00000
361 2.1737 -0.00000
362 2.6822 -0.00000
363 2.9163 -0.00000
364 3.0124 -0.00000
365 3.0241 -0.00000
366 3.0773 -0.00000
367 3.1648 -0.00000
368 3.1901 -0.00000
369 3.2228 -0.00000
370 3.3027 -0.00000
371 3.3151 -0.00000
372 3.3545 -0.00000
373 3.3802 -0.00000
374 3.4742 -0.00000
375 3.5427 -0.00000
376 3.5478 -0.00000
377 3.5856 -0.00000
378 3.6117 -0.00000
379 3.6854 -0.00000
380 3.7749 -0.00000
381 3.8134 -0.00000
382 3.9895 -0.00000
383 4.0722 -0.00000
384 4.1677 -0.00000
385 4.3968 -0.00000
386 4.5626 -0.00000
387 4.5980 -0.00000
388 4.6286 -0.00000
389 4.6509 -0.00000
390 4.6662 -0.00000
391 4.7227 -0.00000
392 4.7577 -0.00000
393 4.7968 -0.00000
394 4.8194 -0.00000
395 4.8668 -0.00000
396 4.9356 0.00000
397 4.9550 0.00000
398 4.9823 0.00000
399 5.0047 0.00000
400 5.0267 0.00000
401 5.0405 0.00000
402 5.0874 0.00000
403 5.1033 0.00000
404 5.1343 0.00000
405 5.2176 0.00000
406 5.2400 0.00000
407 5.3640 0.00000
408 5.4131 0.00000
409 5.4599 0.00000
410 5.5270 0.00000
411 5.6002 0.00000
412 5.6608 0.00000
413 5.7004 0.00000
414 5.7947 0.00000
415 5.8720 0.00000
416 5.9386 0.00000
417 5.9814 0.00000
418 6.0786 0.00000
419 6.1453 0.00000
420 6.1662 0.00000
421 6.2101 0.00000
422 6.2717 0.00000
423 6.3206 0.00000
424 6.3552 0.00000
425 6.3618 0.00000
426 6.4260 0.00000
427 6.5078 0.00000
428 6.5557 0.00000
429 6.5903 0.00000
430 6.6660 0.00000
431 6.6979 0.00000
432 6.7133 0.00000
433 6.7274 0.00000
434 6.7725 0.00000
435 6.7878 0.00000
436 6.8466 0.00000
437 6.8790 0.00000
438 6.9103 0.00000
439 6.9300 0.00000
440 6.9925 0.00000
441 6.9984 0.00000
442 7.0303 0.00000
443 7.0731 0.00000
444 7.1284 0.00000
445 7.1386 0.00000
446 7.1717 0.00000
447 7.1905 0.00000
448 7.2213 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.453 -0.029 -0.313 -0.105 -0.003 -0.070
-4.357 2.232 0.286 0.051 0.240 0.067 0.002 0.046
-0.453 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.313 0.240 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3743.67115 110.14257 -2965.49693 -201.01169 2267.80649 1116.55419
Hartree 6036.15633 9686.94946 6537.35942 -321.15193 1159.83304 204.61316
E(xc) -2772.22382 -2774.29650 -2772.04892 0.97789 5.80351 4.88706
Local -10920.86747-18520.61155-12261.20780 548.72021 -3356.21810 -1241.80839
n-local -1259.93552 -1258.42130 -1257.58864 -8.15740 0.01106 -5.21514
augment 137.09832 139.36749 140.84387 -0.36503 2.27336 0.26569
Kinetic 11607.18137 11703.70699 11662.59295 -16.82698 -81.21313 -74.94579
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4475680 -17.3484684 -19.7316704 2.1850530 -1.7037771 4.3507802
in kB -13.3355796 -11.3143960 -12.8686825 1.4250569 -1.1111764 2.8375099
external PRESSURE = -12.5062194 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 -.132E+02 -.765E+02 0.516E+02 0.144E+02 0.788E+02 -.355E+01 -.114E+01 -.226E+01 -.651E-04 0.861E-04 -.210E-02
-.555E+02 0.703E+02 -.959E+02 0.560E+02 -.710E+02 0.965E+02 -.524E+00 0.651E+00 -.588E+00 0.437E-03 -.950E-03 -.171E-02
-.519E+02 -.254E+02 -.187E+02 0.525E+02 0.264E+02 0.184E+02 -.609E+00 -.106E+01 0.204E+00 -.676E-04 0.445E-03 -.136E-02
-.291E+02 -.323E+01 -.318E+01 0.327E+02 0.408E+01 0.581E+01 -.355E+01 -.840E+00 -.264E+01 -.152E-02 -.404E-03 -.395E-03
-.547E+02 -.763E+02 -.425E+01 0.549E+02 0.797E+02 0.258E+01 -.174E+00 -.339E+01 0.167E+01 0.494E-03 0.132E-02 -.110E-02
-.596E+02 -.789E+01 0.248E+01 0.591E+02 0.836E+01 -.362E+01 0.532E+00 -.483E+00 0.114E+01 0.959E-03 -.549E-03 -.380E-03
-.400E+02 0.109E+03 -.432E+02 0.395E+02 -.110E+03 0.430E+02 0.451E+00 0.108E+01 0.273E+00 0.145E-02 0.583E-03 -.149E-02
-.357E+02 0.149E+03 -.125E+03 0.355E+02 -.152E+03 0.126E+03 0.254E+00 0.294E+01 -.119E+01 0.135E-02 -.140E-02 -.190E-02
-.101E+02 0.695E+02 0.263E+02 0.754E+01 -.703E+02 -.297E+02 0.252E+01 0.783E+00 0.346E+01 0.238E-02 -.438E-03 -.706E-03
-.448E+02 0.226E+02 0.218E+02 0.419E+02 -.245E+02 -.247E+02 0.289E+01 0.195E+01 0.286E+01 0.170E-02 -.121E-03 -.192E-03
-.335E+02 0.229E+02 0.823E+01 0.349E+02 -.203E+02 -.268E+01 -.132E+01 -.251E+01 -.555E+01 0.828E-03 -.201E-02 0.502E-03
-.978E+02 -.437E+02 0.117E+03 0.993E+02 0.444E+02 -.118E+03 -.152E+01 -.685E+00 0.129E+01 0.113E-02 -.669E-03 0.786E-03
-.618E+02 -.901E+02 0.925E+02 0.638E+02 0.915E+02 -.931E+02 -.195E+01 -.145E+01 0.611E+00 -.326E-03 -.259E-03 0.134E-02
0.359E+02 -.352E+01 0.101E+03 -.360E+02 0.291E+00 -.108E+03 0.119E+00 0.323E+01 0.674E+01 0.110E-02 -.166E-03 0.147E-02
0.147E+03 0.609E+02 -.543E+01 -.149E+03 -.615E+02 0.649E+01 0.134E+01 0.612E+00 -.106E+01 0.778E-03 -.131E-02 0.118E-02
0.129E+03 0.997E+02 0.401E+01 -.130E+03 -.101E+03 -.399E+01 0.147E+01 0.898E+00 -.236E-01 0.147E-02 -.210E-02 0.581E-03
-.132E+02 -.724E+02 0.712E+02 0.169E+02 0.789E+02 -.695E+02 -.362E+01 -.655E+01 -.170E+01 -.407E-03 -.226E-02 0.849E-03
-.104E+03 0.102E+02 0.629E+02 0.106E+03 -.118E+02 -.631E+02 -.195E+01 0.161E+01 0.265E+00 -.781E-03 -.983E-03 -.282E-04
-.140E+03 -.165E+02 0.235E+02 0.143E+03 0.161E+02 -.239E+02 -.227E+01 0.412E+00 0.335E+00 -.173E-02 0.343E-05 -.117E-02
-.258E+02 -.252E+01 0.364E+02 0.233E+02 -.284E+01 -.395E+02 0.254E+01 0.537E+01 0.314E+01 -.792E-03 0.200E-03 -.227E-03
0.631E+02 -.843E+02 0.126E+02 -.646E+02 0.852E+02 -.119E+02 0.145E+01 -.836E+00 -.721E+00 -.133E-03 0.906E-04 -.145E-03
0.925E+02 -.605E+02 0.643E+02 -.945E+02 0.606E+02 -.643E+02 0.199E+01 -.539E-01 0.496E-01 -.721E-03 -.874E-03 0.490E-03
-.346E+02 -.164E+02 -.264E+02 0.355E+02 0.199E+02 0.287E+02 -.923E+00 -.352E+01 -.232E+01 -.400E-03 -.341E-03 -.102E-02
-.431E+02 0.293E+02 -.467E+02 0.441E+02 -.293E+02 0.476E+02 -.958E+00 -.293E-01 -.915E+00 -.283E-03 0.784E-04 -.111E-02
0.351E+02 -.471E+02 -.113E+02 -.355E+02 0.482E+02 0.116E+02 0.467E+00 -.110E+01 -.338E+00 -.703E-03 -.781E-05 -.178E-03
-.289E+02 -.311E+02 -.227E+02 0.304E+02 0.341E+02 0.256E+02 -.158E+01 -.296E+01 -.296E+01 0.314E-03 0.141E-04 -.127E-02
0.107E+03 -.649E+02 -.272E+01 -.109E+03 0.667E+02 0.145E+01 0.232E+01 -.179E+01 0.128E+01 -.209E-02 -.755E-03 0.142E-02
0.989E+02 -.196E+02 -.288E+02 -.998E+02 0.196E+02 0.280E+02 0.907E+00 -.697E-02 0.760E+00 -.221E-02 -.418E-03 0.138E-02
0.292E+02 0.531E+02 -.656E+02 -.288E+02 -.544E+02 0.655E+02 -.377E+00 0.125E+01 0.126E+00 -.154E-02 0.952E-04 -.844E-04
-.476E+02 0.838E+02 -.774E+02 0.500E+02 -.859E+02 0.791E+02 -.247E+01 0.215E+01 -.167E+01 -.195E-03 0.676E-03 -.129E-02
0.829E+02 0.262E+02 -.409E+02 -.850E+02 -.292E+02 0.384E+02 0.205E+01 0.298E+01 0.248E+01 -.166E-02 -.222E-03 0.428E-03
0.657E+02 0.179E+02 -.494E+02 -.670E+02 -.216E+02 0.477E+02 0.128E+01 0.372E+01 0.173E+01 -.347E-02 -.922E-03 0.201E-02
0.789E+02 -.558E+02 -.583E+02 -.747E+02 0.612E+02 0.591E+02 -.418E+01 -.549E+01 -.859E+00 -.215E-02 0.228E-03 0.938E-03
0.268E+02 0.600E+02 -.142E+03 -.264E+02 -.614E+02 0.144E+03 -.402E+00 0.134E+01 -.252E+01 -.254E-03 -.262E-03 0.110E-02
-.400E+02 0.548E+02 -.125E+03 0.411E+02 -.552E+02 0.127E+03 -.107E+01 0.474E+00 -.147E+01 0.541E-04 0.153E-03 0.328E-03
0.711E+02 0.119E+02 -.268E+01 -.765E+02 -.165E+02 0.244E+01 0.541E+01 0.468E+01 0.230E+00 0.194E-04 0.283E-04 0.137E-02
0.117E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.801E+02 0.613E+00 -.260E+01 0.215E+01 -.264E-02 0.895E-03 0.228E-02
0.135E+03 -.807E+02 0.660E+02 -.136E+03 0.817E+02 -.680E+02 0.107E+01 -.974E+00 0.205E+01 -.288E-02 0.109E-02 0.278E-02
-.423E+02 -.851E+01 -.548E+02 0.440E+02 0.107E+02 0.612E+02 -.169E+01 -.222E+01 -.640E+01 0.186E-03 0.948E-03 -.561E-03
-.163E+03 0.316E+01 0.276E+01 0.165E+03 -.380E+01 -.390E+01 -.203E+01 0.640E+00 0.116E+01 0.104E-02 0.176E-02 -.268E-03
-.189E+03 -.178E+02 -.244E+02 0.191E+03 0.174E+02 0.245E+02 -.220E+01 0.383E+00 -.122E+00 0.953E-03 0.120E-02 -.449E-03
-.770E+02 -.296E+02 0.195E+02 0.763E+02 0.286E+02 -.260E+02 0.707E+00 0.990E+00 0.652E+01 0.593E-03 0.108E-02 0.145E-02
0.807E+02 -.507E+02 -.402E+02 -.822E+02 0.512E+02 0.409E+02 0.141E+01 -.494E+00 -.656E+00 -.408E-03 0.659E-03 0.149E-02
0.130E+03 -.102E+02 -.152E+02 -.132E+03 0.105E+02 0.149E+02 0.213E+01 -.258E+00 0.298E+00 -.379E-03 -.194E-03 -.784E-03
-.293E+02 -.790E+01 -.353E+02 0.291E+02 0.988E+01 0.392E+02 0.244E+00 -.198E+01 -.388E+01 0.947E-03 -.558E-03 0.158E-03
0.485E+02 0.301E+02 0.849E+01 -.493E+02 -.304E+02 -.751E+01 0.837E+00 0.297E+00 -.982E+00 -.409E-03 0.140E-02 -.449E-03
-.521E+02 -.606E+02 0.581E+02 0.527E+02 0.616E+02 -.576E+02 -.627E+00 -.979E+00 -.476E+00 -.119E-02 0.156E-02 -.845E-03
-.405E+02 -.479E+02 0.124E+02 0.397E+02 0.485E+02 -.827E+01 0.757E+00 -.682E+00 -.409E+01 -.318E-03 0.108E-02 0.460E-03
-.103E+03 -.786E+02 0.989E+02 0.105E+03 0.804E+02 -.990E+02 -.243E+01 -.185E+01 0.122E+00 -.151E-02 0.179E-02 0.328E-03
-.198E+02 -.174E+02 0.919E+02 0.206E+02 0.173E+02 -.925E+02 -.786E+00 0.735E-01 0.611E+00 0.420E-03 0.131E-02 -.716E-03
0.114E+03 0.454E+02 0.795E+02 -.114E+03 -.461E+02 -.798E+02 0.894E+00 0.698E+00 0.313E+00 -.524E-03 0.136E-02 -.917E-03
0.139E+03 0.833E+02 0.268E+02 -.141E+03 -.856E+02 -.266E+02 0.259E+01 0.225E+01 -.254E+00 -.238E-03 0.134E-02 -.659E-03
0.744E+02 0.297E+02 0.627E+02 -.732E+02 -.308E+02 -.663E+02 -.122E+01 0.117E+01 0.359E+01 0.331E-03 -.328E-03 -.402E-03
-.179E+02 -.447E+02 0.122E+02 0.169E+02 0.481E+02 -.167E+02 0.997E+00 -.340E+01 0.452E+01 0.178E-02 0.352E-03 0.111E-02
0.376E+02 -.163E+02 -.691E+02 -.393E+02 0.180E+02 0.748E+02 0.170E+01 -.175E+01 -.573E+01 0.227E-02 -.276E-03 0.179E-03
0.161E+03 0.211E+02 0.520E+01 -.164E+03 -.219E+02 -.673E+01 0.244E+01 0.743E+00 0.154E+01 -.349E-03 -.231E-03 0.989E-03
0.157E+03 0.157E+02 -.276E+02 -.159E+03 -.163E+02 0.274E+02 0.152E+01 0.611E+00 0.252E+00 -.163E-03 -.121E-02 0.888E-03
-.153E+02 -.380E+02 -.257E+02 0.171E+02 0.362E+02 0.184E+02 -.176E+01 0.180E+01 0.727E+01 0.732E-03 -.139E-02 0.136E-02
-.151E+03 -.864E+02 -.125E+03 0.153E+03 0.871E+02 0.126E+03 -.172E+01 -.708E+00 -.878E+00 0.149E-02 -.542E-03 0.980E-03
-.145E+03 -.395E+02 -.996E+02 0.147E+03 0.393E+02 0.999E+02 -.228E+01 0.268E+00 -.355E+00 0.235E-02 -.391E-03 -.160E-02
0.291E+01 -.252E+02 -.156E+02 -.893E+01 0.286E+02 0.180E+02 0.602E+01 -.343E+01 -.242E+01 0.437E-04 -.419E-04 -.591E-03
0.370E+02 -.371E+02 0.105E+03 -.375E+02 0.376E+02 -.107E+03 0.464E+00 -.550E+00 0.262E+01 0.103E-02 -.615E-03 0.116E-02
0.972E+02 -.620E+02 0.128E+03 -.981E+02 0.630E+02 -.129E+03 0.886E+00 -.924E+00 0.109E+01 0.401E-03 -.664E-03 0.531E-03
0.311E+02 0.406E+02 0.476E+02 -.274E+02 -.445E+02 -.506E+02 -.364E+01 0.387E+01 0.304E+01 -.859E-04 -.119E-02 0.145E-02
-.169E+02 0.503E+02 -.115E+03 0.168E+02 -.501E+02 0.116E+03 0.336E-01 -.201E+00 -.927E+00 -.483E-03 -.630E-03 0.795E-05
-.758E+02 0.542E+02 -.952E+02 0.768E+02 -.549E+02 0.964E+02 -.982E+00 0.792E+00 -.113E+01 -.726E-03 -.556E-03 0.116E-02
0.561E+02 -.167E+01 0.398E+02 -.578E+02 0.438E+01 -.370E+02 0.167E+01 -.269E+01 -.281E+01 -.859E-03 0.106E-03 0.811E-03
0.829E+02 0.517E+02 0.435E+02 -.840E+02 -.522E+02 -.431E+02 0.112E+01 0.572E+00 -.404E+00 0.478E-03 0.726E-03 -.288E-03
-.301E+02 -.229E+02 0.197E+02 0.303E+02 0.239E+02 -.190E+02 -.145E+00 -.960E+00 -.676E+00 -.121E-02 0.165E-03 0.327E-04
0.392E+02 -.100E+02 0.201E+02 -.417E+02 0.118E+02 -.170E+02 0.245E+01 -.175E+01 -.308E+01 -.116E-02 0.807E-03 -.263E-03
-.117E+03 -.446E+02 -.465E+01 0.120E+03 0.467E+02 0.458E+01 -.266E+01 -.212E+01 0.596E-01 -.307E-04 -.355E-03 0.677E-03
-.798E+02 0.188E+02 -.190E+02 0.809E+02 -.185E+02 0.186E+02 -.109E+01 -.272E+00 0.359E+00 0.372E-03 -.422E-03 0.178E-02
0.578E+02 0.928E+02 0.459E+00 -.584E+02 -.935E+02 -.120E+01 0.554E+00 0.761E+00 0.737E+00 0.136E-02 0.226E-03 0.117E-02
0.139E+03 0.971E+02 0.388E+02 -.141E+03 -.989E+02 -.390E+02 0.240E+01 0.177E+01 0.191E+00 0.116E-02 0.720E-03 0.594E-03
-.737E+01 0.753E+02 0.299E+01 0.983E+01 -.776E+02 -.569E+01 -.248E+01 0.224E+01 0.270E+01 0.166E-02 0.146E-03 0.581E-03
-.531E+02 0.453E+02 -.431E+02 0.543E+02 -.482E+02 0.401E+02 -.119E+01 0.288E+01 0.293E+01 0.142E-03 -.492E-03 0.151E-02
-.187E+02 0.113E+01 -.745E+02 0.157E+02 0.418E+01 0.766E+02 0.300E+01 -.534E+01 -.210E+01 0.191E-02 -.134E-03 0.148E-02
0.770E+02 0.657E+02 0.536E+02 -.788E+02 -.673E+02 -.551E+02 0.178E+01 0.164E+01 0.148E+01 0.160E-02 0.197E-03 0.249E-02
0.717E+02 0.626E+02 0.151E+02 -.738E+02 -.634E+02 -.155E+02 0.207E+01 0.824E+00 0.331E+00 0.218E-02 0.895E-03 0.208E-02
-.750E+02 0.330E+02 -.640E+02 0.784E+02 -.396E+02 0.626E+02 -.330E+01 0.657E+01 0.135E+01 0.133E-02 0.112E-02 0.488E-03
-.144E+03 -.664E+02 -.144E+03 0.145E+03 0.676E+02 0.145E+03 -.171E+01 -.119E+01 -.882E+00 0.191E-02 0.126E-02 0.904E-03
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.148E+03 -.257E+01 -.120E+00 -.147E+01 0.158E-02 -.415E-03 0.148E-02
-.474E+02 -.555E+02 0.340E+02 0.444E+02 0.554E+02 -.379E+02 0.299E+01 0.106E+00 0.388E+01 -.222E-02 0.136E-02 0.215E-02
0.110E+01 -.710E+02 -.455E+02 -.418E+00 0.722E+02 0.474E+02 -.658E+00 -.121E+01 -.198E+01 0.240E-02 0.138E-02 0.280E-02
0.118E+03 0.209E+01 0.138E+02 -.120E+03 -.319E+01 -.131E+02 0.201E+01 0.110E+01 -.765E+00 -.265E-03 0.172E-02 -.103E-02
-.214E+02 0.851E+01 0.831E+02 0.251E+02 -.120E+02 -.795E+02 -.368E+01 0.349E+01 -.362E+01 -.165E-02 0.516E-03 0.138E-02
-.846E+02 -.706E+02 0.157E+03 0.862E+02 0.712E+02 -.158E+03 -.160E+01 -.603E+00 0.141E+01 0.642E-03 0.163E-02 0.122E-03
-.136E+03 -.558E+02 0.693E+02 0.139E+03 0.556E+02 -.694E+02 -.315E+01 0.183E+00 0.112E+00 0.141E-04 0.149E-02 0.258E-02
0.410E+02 -.241E+02 0.554E+02 -.416E+02 0.285E+02 -.578E+02 0.595E+00 -.441E+01 0.249E+01 -.246E-02 -.186E-02 -.225E-03
0.101E+02 -.262E+02 -.196E+02 -.108E+02 0.277E+02 0.196E+02 0.706E+00 -.151E+01 0.436E-01 -.506E-03 -.742E-03 0.108E-03
-.760E+02 0.722E+01 0.111E+03 0.761E+02 -.634E+01 -.112E+03 -.734E-01 -.884E+00 0.138E+01 0.666E-03 -.403E-03 0.677E-04
-.160E+02 -.260E+02 0.960E+02 0.137E+02 0.300E+02 -.976E+02 0.232E+01 -.401E+01 0.158E+01 0.118E-03 -.329E-03 0.416E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.896E+00 0.601E+00 0.296E+01 0.189E-02 0.392E-03 0.139E-03
-.104E+03 0.535E+02 0.797E+02 0.104E+03 -.542E+02 -.804E+02 -.513E+00 0.727E+00 0.724E+00 0.147E-02 0.771E-03 0.238E-03
-.438E+02 -.318E+01 -.803E+02 0.440E+02 0.285E+01 0.811E+02 -.199E+00 0.329E+00 -.832E+00 0.207E-02 0.527E-03 -.141E-03
0.247E+02 -.377E+02 -.135E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.880E+00 -.267E+01 0.718E-03 -.346E-03 0.515E-03
-.175E+02 0.205E+02 -.452E+02 0.198E+02 -.241E+02 0.463E+02 -.225E+01 0.362E+01 -.111E+01 0.119E-02 0.681E-03 0.866E-03
-.274E+02 0.707E+02 0.360E+02 0.299E+02 -.738E+02 -.336E+02 -.251E+01 0.303E+01 -.234E+01 0.576E-03 -.405E-03 -.802E-03
0.401E+02 -.332E+02 0.618E+02 -.433E+02 0.381E+02 -.641E+02 0.316E+01 -.490E+01 0.234E+01 0.167E-03 -.470E-03 -.856E-03
0.657E+02 0.831E+02 0.156E+03 -.663E+02 -.847E+02 -.157E+03 0.602E+00 0.163E+01 0.111E+01 -.463E-04 -.699E-03 -.113E-02
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.487E+02 -.162E+03 0.990E+00 0.842E+00 0.172E+01 -.903E-03 -.500E-03 -.929E-03
0.183E+02 0.142E+02 0.303E+02 -.140E+02 -.197E+02 -.290E+02 -.432E+01 0.550E+01 -.133E+01 -.683E-03 -.225E-03 0.198E-03
-.902E+01 -.110E+03 -.658E+02 0.933E+01 0.112E+03 0.671E+02 -.303E+00 -.190E+01 -.126E+01 -.824E-04 0.189E-03 0.653E-03
-.452E+02 -.958E+02 -.717E+02 0.461E+02 0.965E+02 0.730E+02 -.910E+00 -.686E+00 -.135E+01 -.213E-04 0.818E-03 -.258E-03
0.632E+02 -.358E+01 0.322E+02 -.672E+02 0.551E+01 -.387E+02 0.406E+01 -.193E+01 0.648E+01 -.552E-03 0.640E-03 0.177E-03
0.113E+03 -.476E+02 -.871E+02 -.114E+03 0.486E+02 0.890E+02 0.187E+01 -.988E+00 -.189E+01 -.203E-02 0.656E-03 -.374E-04
0.109E+03 -.735E+02 -.420E+02 -.110E+03 0.742E+02 0.417E+02 0.988E+00 -.697E+00 0.321E+00 -.236E-02 0.124E-02 -.214E-02
0.457E+02 -.438E+02 0.306E+02 -.469E+02 0.446E+02 -.323E+02 0.127E+01 -.834E+00 0.173E+01 -.114E-02 0.235E-02 -.310E-02
-.275E+02 0.443E+02 0.590E+02 0.272E+02 -.441E+02 -.601E+02 0.308E+00 -.212E+00 0.110E+01 -.300E-03 0.177E-02 -.282E-02
-.617E+02 0.711E+02 0.541E+02 0.628E+02 -.715E+02 -.553E+02 -.106E+01 0.444E+00 0.123E+01 0.359E-03 0.774E-03 -.121E-02
0.109E+03 0.536E+01 0.640E+02 -.114E+03 -.519E+01 -.655E+02 0.491E+01 -.172E+00 0.152E+01 0.614E-04 0.999E-03 -.203E-02
-.131E+03 0.352E+02 -.897E+01 0.139E+03 -.364E+02 0.790E+01 -.831E+01 0.116E+01 0.108E+01 0.219E-02 -.216E-03 0.176E-03
-.403E+02 0.384E+02 0.497E+02 0.420E+02 -.401E+02 -.528E+02 -.172E+01 0.161E+01 0.305E+01 -.120E-02 -.310E-02 -.182E-02
0.824E+02 -.719E+02 -.120E+03 -.835E+02 0.744E+02 0.124E+03 0.105E+01 -.248E+01 -.473E+01 -.286E-02 0.566E-03 0.162E-02
-.972E+02 -.139E+02 0.726E+02 0.101E+03 0.128E+02 -.750E+02 -.356E+01 0.107E+01 0.237E+01 0.398E-03 0.664E-03 -.189E-02
0.703E+02 0.147E+01 -.742E+02 -.687E+02 -.287E+01 0.761E+02 -.164E+01 0.141E+01 -.199E+01 0.292E-02 0.137E-03 0.494E-03
0.311E+02 0.622E+02 0.117E+03 -.328E+02 -.639E+02 -.120E+03 0.169E+01 0.172E+01 0.356E+01 0.875E-04 -.347E-02 0.186E-02
-.269E+00 0.219E+02 -.136E+03 0.638E+00 -.224E+02 0.141E+03 -.358E+00 0.487E+00 -.543E+01 0.367E-02 0.238E-02 0.137E-02
0.881E+01 0.881E+02 0.823E+02 -.116E+02 -.948E+02 -.846E+02 0.281E+01 0.667E+01 0.227E+01 0.974E-03 -.744E-03 0.167E-02
0.652E+02 -.291E+02 0.679E+02 -.662E+02 0.298E+02 -.696E+02 0.103E+01 -.686E+00 0.176E+01 0.811E-03 0.868E-03 -.200E-02
0.134E+03 0.936E+01 0.201E+02 -.158E+03 -.246E+02 0.101E+02 0.245E+02 0.152E+02 -.301E+02 0.142E-02 -.236E-02 0.461E-02
0.654E+02 0.173E+03 -.169E+03 -.851E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.382E-02 0.749E-03 -.794E-02
0.707E+02 -.186E+03 0.238E+03 -.810E+02 0.227E+03 -.273E+03 0.103E+02 -.413E+02 0.350E+02 -.842E-02 -.489E-03 0.207E-02
-.282E+02 0.286E+03 -.142E+03 0.372E+02 -.329E+03 0.176E+03 -.903E+01 0.434E+02 -.344E+02 0.788E-02 -.391E-02 -.540E-02
-.169E+03 -.277E+03 0.214E+02 0.183E+03 0.331E+03 -.288E+02 -.139E+02 -.534E+02 0.744E+01 0.533E-02 -.935E-03 -.726E-03
-.644E+02 -.239E+02 0.106E+03 0.845E+02 0.360E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 -.103E-02 0.113E-02 0.171E-02
-.107E+03 0.247E+03 -.118E+03 0.135E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.440E-03 -.178E-02 -.395E-02
0.160E+03 -.643E+02 0.175E+03 -.198E+03 0.810E+02 -.212E+03 0.382E+02 -.167E+02 0.360E+02 0.345E-02 -.552E-03 -.835E-02
-.117E+03 0.833E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.177E+02 -.324E+02 -.400E-02 -.940E-03 -.377E-03
0.182E+03 -.205E+03 -.981E+02 -.214E+03 0.249E+03 0.889E+02 0.327E+02 -.442E+02 0.918E+01 -.154E-01 -.398E-02 0.768E-02
-.156E+03 -.254E+02 -.143E+03 0.187E+03 0.178E+02 0.171E+03 -.312E+02 0.765E+01 -.279E+02 0.139E-02 -.250E-02 0.423E-02
-.213E+02 0.217E+03 0.108E+02 -.551E+01 -.263E+03 -.209E+02 0.268E+02 0.460E+02 0.101E+02 0.737E-02 -.447E-02 -.737E-04
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.997E-03 0.510E-02 0.295E-02
0.347E+03 0.131E+03 0.884E+01 -.397E+03 -.151E+03 0.825E+00 0.501E+02 0.200E+02 -.967E+01 0.460E-02 -.191E-02 0.524E-03
-.255E+03 -.986E+02 -.263E+03 0.287E+03 0.102E+03 0.304E+03 -.316E+02 -.357E+01 -.409E+02 0.497E-03 0.879E-02 0.207E-01
-.212E+03 -.566E+02 -.194E+03 0.233E+03 0.828E+02 0.219E+03 -.209E+02 -.261E+02 -.250E+02 0.813E-02 0.525E-02 -.310E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.335E+02 0.443E+02 0.133E+02 -.838E-02 -.366E-03 0.218E-02
-.112E+03 -.675E+02 0.193E+03 0.156E+03 0.928E+02 -.213E+03 -.440E+02 -.254E+02 0.198E+02 -.942E-02 -.454E-03 -.359E-02
0.219E+03 0.160E+03 0.159E+02 -.269E+03 -.179E+03 -.666E+01 0.506E+02 0.188E+02 -.921E+01 0.255E-02 0.371E-02 0.105E-02
-.284E+03 -.184E+03 -.188E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.550E-02 -.136E-02 0.481E-02
0.113E+03 -.964E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.842E+01 -.275E+02 -.331E+02 -.396E-02 0.188E-02 0.151E-02
0.220E+03 0.547E+02 -.135E+03 -.246E+03 -.653E+02 0.181E+03 0.256E+02 0.106E+02 -.454E+02 -.135E-01 -.787E-02 -.518E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.371E+02 0.197E-02 -.160E-02 0.353E-02
0.891E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.620E-02 0.189E-02 0.543E-03
-.121E+02 0.818E+02 0.273E+03 0.193E+02 -.812E+02 -.329E+03 -.717E+01 -.554E+00 0.559E+02 -.121E-02 -.432E-02 -.197E-02
-.106E+02 -.424E+02 0.243E+01 0.108E+02 0.479E+02 -.471E+01 -.218E+00 -.554E+01 0.228E+01 0.215E-03 0.998E-04 -.206E-03
-.436E+01 0.565E+02 -.476E+02 0.384E+01 -.618E+02 0.501E+02 0.522E+00 0.535E+01 -.244E+01 0.256E-03 -.425E-03 -.558E-03
-.424E+02 -.144E+02 0.543E+02 0.458E+02 0.158E+02 -.589E+02 -.340E+01 -.148E+01 0.455E+01 0.186E-03 0.255E-04 0.214E-03
-.246E+02 -.427E+02 0.189E+02 0.284E+02 0.471E+02 -.184E+02 -.384E+01 -.440E+01 -.459E+00 -.483E-03 -.727E-04 0.546E-03
0.609E+02 0.206E+02 -.198E+02 -.645E+02 -.218E+02 0.242E+02 0.361E+01 0.113E+01 -.436E+01 0.192E-03 -.267E-03 -.127E-03
0.565E+02 0.469E+02 -.290E+01 -.605E+02 -.512E+02 0.234E+01 0.393E+01 0.425E+01 0.571E+00 0.532E-03 -.146E-03 -.331E-04
-.351E+02 0.261E+02 0.196E+02 0.387E+02 -.304E+02 -.214E+02 -.359E+01 0.432E+01 0.181E+01 -.558E-03 -.109E-03 0.865E-04
-.641E+02 -.492E+01 -.114E+01 0.700E+02 0.512E+01 0.168E+01 -.585E+01 -.194E+00 -.533E+00 -.399E-03 -.426E-04 -.338E-03
0.292E+02 -.354E+02 -.113E+02 -.325E+02 0.396E+02 0.135E+02 0.334E+01 -.423E+01 -.225E+01 -.101E-03 -.183E-03 -.296E-04
0.442E+02 0.734E+00 0.176E+02 -.500E+02 -.154E+01 -.176E+02 0.578E+01 0.804E+00 0.235E-01 0.471E-03 -.333E-03 0.775E-04
0.401E+02 -.230E+02 0.234E+01 -.442E+02 0.263E+02 -.488E+01 0.416E+01 -.336E+01 0.254E+01 -.573E-03 -.224E-03 0.138E-03
-.239E+02 0.314E+02 -.248E+02 0.282E+02 -.347E+02 0.273E+02 -.427E+01 0.330E+01 -.250E+01 0.584E-04 0.117E-03 -.353E-03
-.253E+01 0.382E+02 -.614E+02 0.265E+01 -.427E+02 0.654E+02 -.129E+00 0.449E+01 -.397E+01 0.205E-03 0.885E-04 0.265E-03
-.433E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.600E+02 -.408E+01 0.257E+00 -.415E+01 0.109E-03 0.468E-04 -.774E-04
0.326E+02 -.253E+02 0.334E+02 -.328E+02 0.300E+02 -.371E+02 0.273E+00 -.469E+01 0.371E+01 -.687E-03 0.553E-04 0.234E-03
0.408E+02 -.274E+02 0.350E+02 -.451E+02 0.280E+02 -.389E+02 0.438E+01 -.597E+00 0.391E+01 -.743E-03 0.500E-04 0.498E-03
-.562E+02 0.214E+01 0.157E+02 0.606E+02 -.351E+01 -.194E+02 -.433E+01 0.137E+01 0.370E+01 0.466E-03 0.404E-03 0.106E-05
-.713E+02 -.910E+01 -.119E+02 0.769E+02 0.930E+01 0.136E+02 -.561E+01 -.204E+00 -.166E+01 0.143E-03 0.198E-03 0.141E-03
0.456E+02 -.286E+02 -.236E+02 -.499E+02 0.301E+02 0.272E+02 0.431E+01 -.156E+01 -.358E+01 0.109E-03 0.765E-05 0.502E-04
0.752E+02 -.224E+01 0.938E+01 -.808E+02 0.187E+01 -.110E+02 0.559E+01 0.376E+00 0.167E+01 0.258E-03 -.112E-03 0.492E-04
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.403E+02 -.304E+02 -.469E+01 -.361E+01 0.259E+00 0.111E-03 0.375E-03 0.120E-03
0.487E+02 0.326E+02 -.594E+01 -.534E+02 -.362E+02 0.616E+01 0.469E+01 0.359E+01 -.220E+00 -.764E-04 -.125E-04 -.941E-04
0.658E+02 0.177E+02 0.129E+02 -.700E+02 -.199E+02 -.166E+02 0.415E+01 0.218E+01 0.376E+01 -.411E-03 0.961E-04 0.265E-03
0.656E+02 0.126E+02 -.855E+01 -.712E+02 -.129E+02 0.101E+02 0.556E+01 0.254E+00 -.154E+01 0.339E-03 0.469E-04 0.354E-03
-.622E+02 -.321E+02 -.496E+02 0.663E+02 0.338E+02 0.534E+02 -.402E+01 -.166E+01 -.385E+01 0.550E-03 -.162E-03 -.340E-03
-.712E+02 -.835E+01 -.316E+02 0.769E+02 0.810E+01 0.303E+02 -.576E+01 0.250E+00 0.133E+01 0.295E-03 0.145E-03 -.666E-03
0.116E+02 -.703E+01 0.424E+02 -.109E+02 0.734E+01 -.483E+02 -.753E+00 -.307E+00 0.589E+01 0.368E-03 -.126E-03 0.150E-04
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.333E+01 0.804E-04 -.985E-04 -.165E-03
-.181E+01 0.146E+02 -.596E+02 0.134E+01 -.144E+02 0.652E+02 0.462E+00 -.220E+00 -.568E+01 -.111E-03 -.489E-04 0.157E-03
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.265E+01 -.320E+01 -.187E-03 -.902E-04 0.354E-04
-.406E+02 -.253E+02 -.974E+01 0.453E+02 0.289E+02 0.984E+01 -.473E+01 -.360E+01 -.102E+00 -.188E-03 -.187E-03 0.172E-03
0.557E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.185E+02 0.485E+01 0.339E+01 0.121E+00 0.838E-04 0.891E-04 0.136E-03
0.413E+02 0.313E+02 0.386E+02 -.446E+02 -.358E+02 -.410E+02 0.321E+01 0.447E+01 0.242E+01 0.150E-03 -.117E-03 0.290E-03
0.479E+02 0.297E+02 0.113E+02 -.537E+02 -.297E+02 -.122E+02 0.588E+01 0.480E-01 0.828E+00 0.486E-03 0.439E-03 0.516E-03
-.455E+02 -.333E+02 -.477E+02 0.483E+02 0.376E+02 0.505E+02 -.280E+01 -.427E+01 -.279E+01 0.381E-03 -.180E-03 -.182E-03
-.680E+02 -.698E+01 -.524E+02 0.737E+02 0.632E+01 0.540E+02 -.575E+01 0.651E+00 -.156E+01 -.277E-03 -.749E-04 0.915E-04
0.628E+01 -.261E+02 -.576E+02 -.798E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.517E+01 0.612E-03 0.189E-03 0.887E-05
0.734E+02 0.116E+02 -.465E-01 -.791E+02 -.124E+02 0.118E+01 0.573E+01 0.804E+00 -.114E+01 0.133E-03 0.349E-03 -.266E-03
-.341E+02 -.271E+02 0.653E+02 0.356E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.514E+01 0.268E-03 -.114E-04 0.176E-03
-.417E+02 -.184E+02 0.144E+02 0.474E+02 0.195E+02 -.154E+02 -.576E+01 -.109E+01 0.992E+00 0.197E-03 0.223E-03 0.636E-03
-.408E+02 0.216E+02 0.633E+02 0.432E+02 -.229E+02 -.685E+02 -.234E+01 0.134E+01 0.524E+01 0.450E-03 0.289E-06 0.198E-05
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 -.548E-04 -.292E-04 0.197E-03
0.230E+02 0.498E+02 0.549E+02 -.230E+02 -.549E+02 -.579E+02 0.634E-01 0.503E+01 0.301E+01 -.165E-03 -.493E-04 -.375E-03
0.380E+02 0.216E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.639E+00 0.463E+01 -.294E-03 -.929E-04 -.142E-03
-.233E+00 -.462E+02 -.371E+02 0.130E+00 0.512E+02 0.401E+02 0.102E+00 -.507E+01 -.294E+01 -.656E-04 0.274E-03 0.300E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.509E+00 -.476E+01 0.243E-04 0.120E-03 -.227E-04
0.381E+02 -.159E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.208E+01 -.136E+01 -.534E+01 -.771E-03 0.309E-03 -.105E-03
0.441E+02 -.293E+02 -.178E+02 -.490E+02 0.324E+02 0.183E+02 0.483E+01 -.310E+01 -.440E+00 -.183E-03 -.595E-04 -.894E-03
-.144E+02 0.258E+02 0.249E+02 0.166E+02 -.273E+02 -.300E+02 -.221E+01 0.149E+01 0.507E+01 -.230E-03 0.269E-03 -.350E-03
-.401E+02 0.356E+02 0.210E+02 0.450E+02 -.385E+02 -.214E+02 -.495E+01 0.290E+01 0.480E+00 -.162E-03 0.113E-03 -.616E-04
0.563E+02 0.249E+01 0.317E+02 -.619E+02 -.433E+01 -.360E+02 0.559E+01 0.184E+01 0.431E+01 0.178E-03 0.292E-03 0.195E-03
0.980E+01 -.184E+02 0.179E+02 -.127E+02 0.202E+02 -.227E+02 0.291E+01 -.182E+01 0.484E+01 -.146E-03 0.411E-03 -.536E-03
-----------------------------------------------------------------------------------------------
0.891E+01 0.477E+01 0.608E+02 -.833E-12 0.132E-11 0.899E-12 -.893E+01 -.480E+01 -.607E+02 -.154E-02 0.141E-02 0.390E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.66999 5.99191 11.87538 0.001224 0.004528 -0.002253
0.29978 6.68882 12.47192 -0.004978 -0.008025 -0.002365
0.38761 7.96297 11.89303 0.001872 -0.005069 -0.001230
12.84595 8.07914 10.86272 -0.007129 0.005255 -0.011589
1.31308 8.90532 12.32586 0.000585 -0.003447 -0.002181
2.12712 8.48776 13.37218 -0.001389 -0.004060 -0.003372
2.05270 7.20456 0.46213 0.001405 0.004193 0.000594
1.14280 6.25280 0.01797 -0.000891 -0.001314 0.000734
2.90627 7.17294 1.67699 0.003195 0.003175 0.003706
3.02388 9.31673 0.74068 0.008718 0.003198 0.011171
3.67299 9.06813 3.10753 0.002149 0.000653 -0.004011
4.61105 10.08916 3.24814 -0.001245 -0.000779 0.003598
4.69973 10.80052 4.44624 -0.001899 0.003064 0.006948
3.84448 10.47052 5.49588 -0.005044 0.000908 0.000992
2.91226 9.43293 5.36375 -0.004914 0.004190 0.000245
2.82684 8.73264 4.17408 -0.002917 -0.003014 -0.008088
4.49059 12.27321 7.01614 0.004044 -0.002113 0.001579
5.87934 12.37397 7.04891 -0.008002 0.010587 -0.001231
6.46229 0.03177 7.62397 -0.012100 0.001311 0.004089
5.65247 1.03973 8.15104 0.004239 0.010866 0.001844
4.25950 0.94597 8.07440 0.003510 0.007762 0.006396
3.68392 13.29586 7.50353 -0.012443 -0.001205 -0.006476
7.21320 2.06320 9.84300 0.010388 0.005247 0.010633
7.33408 3.43293 10.41527 0.001179 0.000460 0.004617
6.37317 4.24792 9.80893 -0.001441 0.006536 0.004293
5.68173 3.45122 8.77288 0.001110 0.002731 0.003727
6.17089 5.57930 10.16173 0.008848 -0.005828 0.001883
7.04835 6.06196 11.12492 0.007674 -0.003155 -0.002603
8.02820 5.25392 11.70760 0.008654 -0.006982 0.000951
8.19646 3.90881 11.39702 -0.005395 0.007622 0.002704
8.88543 6.10631 12.55891 0.013027 -0.005868 0.007800
7.24629 7.45528 11.60907 -0.005314 -0.006799 -0.011022
9.31145 8.56428 12.55090 0.006933 -0.000465 0.001451
10.31530 8.50287 0.05320 0.003601 0.000629 0.000393
11.30793 9.47309 0.08264 0.004760 0.001062 0.008531
11.28041 10.52868 12.64600 0.007458 0.004164 -0.009383
10.24443 10.63583 11.71828 -0.005567 -0.005227 -0.004435
9.26130 9.65257 11.66441 0.005622 -0.004447 -0.006931
12.64217 11.96796 0.42391 0.011391 0.004193 -0.006950
0.44493 12.10034 0.79700 -0.014070 0.000028 0.011268
0.76525 12.49967 2.10088 -0.018582 -0.002245 -0.005601
13.27313 12.79954 2.99383 0.009888 0.006376 0.027946
11.93846 12.77581 2.56578 0.000544 0.004545 0.005598
11.61810 12.34698 1.29431 -0.012011 -0.008758 -0.017854
12.61885 12.31971 5.28833 -0.005754 -0.000411 0.013614
12.67627 13.03214 6.57038 -0.000962 -0.000385 0.001545
0.19494 0.47856 6.50623 -0.001685 -0.008849 0.002256
0.67590 0.53095 5.08096 0.004424 -0.001973 -0.002373
0.61697 1.16703 7.64129 -0.008704 -0.010921 -0.003360
13.38631 0.96234 8.79125 -0.007870 -0.001711 -0.011954
12.22083 0.20071 8.76598 -0.005591 -0.000409 -0.001980
11.85216 12.89185 7.67550 0.009533 0.006477 0.004602
11.52313 0.31005 10.05937 -0.017014 -0.003260 0.004246
0.04834 1.49051 10.20520 -0.030561 -0.014837 0.000733
11.98476 1.47624 12.21880 -0.010701 -0.005413 -0.011408
10.63344 1.48828 12.61348 0.006079 0.005836 0.020161
10.26512 1.93361 0.41182 -0.009172 -0.002027 -0.008717
11.23419 2.40060 1.30162 0.003099 -0.005435 -0.015853
12.58115 2.36572 0.93083 -0.009366 0.002543 0.005254
12.95735 1.89573 13.14623 -0.008380 -0.007917 -0.008947
9.83243 3.39004 3.06126 -0.001688 0.000552 0.002602
8.88096 4.03218 2.26104 -0.001419 -0.003567 0.013331
7.81219 4.71048 2.85420 -0.007220 0.008849 -0.009190
7.68226 4.75280 4.24101 0.013167 -0.002529 0.003442
8.62941 4.09319 5.03830 -0.003451 0.006591 -0.001922
9.69244 3.41170 4.45760 -0.009906 0.006851 0.003486
5.44340 5.37528 5.40428 -0.003544 0.023813 0.013912
5.16348 6.51639 6.35272 0.009783 0.008277 -0.000514
6.27258 7.37110 6.34716 0.000715 0.001181 0.005981
7.22015 6.88219 5.32252 0.029953 0.018117 -0.016390
6.41637 8.45256 7.21445 -0.001771 -0.010462 -0.013279
5.34420 8.66122 8.07039 -0.013435 -0.009077 0.002364
4.19059 7.87521 8.02700 -0.006867 -0.005403 -0.004632
4.06788 6.77052 7.17943 0.005554 0.001756 0.001061
3.18591 8.49869 8.93611 -0.010179 0.000116 0.004530
5.14185 9.76036 9.04589 0.001029 0.003020 -0.001650
3.07551 10.79119 10.01089 0.002854 -0.018751 -0.005577
1.71089 10.94181 9.73971 0.008946 -0.001341 0.008280
1.03846 12.10909 10.09206 -0.014589 0.003131 0.000172
1.73815 13.19071 10.63459 0.007296 0.004672 0.004660
3.06949 12.99792 11.02058 -0.015049 -0.001986 -0.003820
3.73095 11.80295 10.73542 -0.008495 -0.012494 -0.004365
1.49584 3.64159 10.05237 -0.027858 -0.008259 -0.071646
0.09452 3.06555 10.20634 0.024104 0.008949 0.003897
12.63618 3.59402 9.21993 -0.006326 0.010075 -0.029775
13.03293 4.31009 8.14120 -0.002365 -0.010021 0.013790
0.90427 4.53238 7.86186 0.007456 0.004698 -0.008812
1.86163 4.18534 8.75248 -0.000082 -0.003958 -0.011165
11.14169 5.87396 7.93208 -0.000689 -0.003445 0.003813
10.92747 6.99827 7.01526 0.001996 0.003210 -0.002606
11.57316 6.71522 5.80264 -0.002900 -0.000347 -0.002554
12.36574 5.47352 5.99071 0.001003 -0.008298 -0.012744
11.44405 7.53979 4.68708 -0.003668 0.003637 0.001678
10.68110 8.68380 4.90133 0.001126 -0.003488 0.004135
10.15671 9.01355 6.15320 0.002009 0.003181 -0.000419
10.23789 8.17761 7.25495 0.000494 0.002118 0.000252
9.37841 10.26105 6.02920 -0.010924 0.005693 0.000499
10.14866 9.66959 3.92309 0.008331 -0.009587 0.012699
8.65853 11.69586 4.14710 0.000068 -0.008543 0.006341
7.86088 11.58193 3.00380 0.003776 -0.005822 0.004298
7.06435 12.65158 2.59348 0.001280 -0.000339 -0.001769
7.06628 0.36858 3.33923 0.002553 0.006678 0.003581
7.90782 0.49602 4.45020 0.002060 -0.009495 -0.006504
8.70388 12.90745 4.84942 -0.000037 0.003679 0.001315
5.61256 1.72584 1.94502 -0.001015 0.002569 0.010810
4.42324 2.45283 2.05272 0.006659 -0.001175 0.004958
3.77857 2.86465 0.88922 0.007351 -0.002310 -0.005171
4.30173 2.54588 13.10290 -0.007281 0.002743 -0.011849
5.48763 1.81622 13.01932 -0.010391 0.004273 -0.006516
6.16248 1.41315 0.70008 0.015339 -0.010931 -0.000597
12.13051 6.88478 10.95879 -0.000108 0.000902 0.003414
3.40777 8.49132 1.83392 -0.000541 -0.000839 0.011178
6.21401 2.15057 8.83814 0.005972 -0.011650 0.003348
8.45044 7.44451 12.35804 -0.001832 0.000064 -0.007016
13.45343 13.01398 4.39334 0.002629 0.001683 -0.006409
12.34677 1.05405 10.90448 0.019089 0.005822 -0.011616
6.75594 5.62945 4.89977 0.002500 0.003449 0.004523
3.78272 9.66749 9.47607 0.013646 0.005941 -0.004550
12.11389 5.04336 7.33814 0.003270 -0.014301 0.011574
9.35721 10.57871 4.66689 -0.012891 0.006452 0.001066
3.80862 11.09894 6.71636 0.002831 0.009999 -0.005005
12.24485 4.87059 12.12208 -0.006827 -0.010001 0.000355
12.60581 8.98509 10.07665 -0.002052 -0.017119 0.003224
3.10721 6.24137 2.44098 0.002446 0.005684 0.016043
3.33092 10.48973 0.59869 0.004400 0.005140 0.009048
12.31382 11.46961 12.64000 0.002617 0.004780 0.006004
7.79841 1.04850 10.18012 -0.002253 0.003495 0.006168
4.82170 3.82870 7.98906 -0.020184 0.006457 -0.019464
9.80534 5.74265 13.27421 0.000429 0.003687 -0.003466
6.53575 8.42709 11.40060 -0.004934 0.006296 -0.014577
10.98267 2.77911 2.61283 -0.008169 0.002819 0.007077
12.00370 11.28973 5.04676 -0.006308 -0.004025 -0.004361
1.50703 1.26529 4.57930 0.009971 0.003492 -0.005682
10.41078 13.32183 10.30658 0.010828 0.002174 -0.006989
2.26061 3.70956 11.01966 0.054316 -0.003171 0.054578
1.23153 1.00637 10.84539 0.010091 -0.001177 0.001259
4.74534 4.42731 5.11181 -0.017835 -0.021851 -0.000511
8.21705 7.44243 4.88697 -0.009945 -0.008481 0.010662
2.04835 8.09511 9.14774 -0.022351 -0.004401 0.003012
5.95229 10.60033 9.39059 0.004005 -0.000050 -0.009617
6.23526 1.43857 3.14717 0.007416 0.000242 0.002981
10.59079 5.66431 9.01153 -0.002099 0.012829 0.004905
13.11487 4.91055 5.21184 -0.000873 0.002742 0.001802
8.81959 10.87658 6.93371 -0.006170 0.000977 0.003981
10.29354 9.69082 2.71576 -0.002854 0.002354 -0.005033
1.35515 9.91254 11.91664 0.003942 -0.007939 0.005015
1.04778 5.26559 0.47150 0.001705 0.010210 0.002777
5.24886 10.35688 2.40821 -0.006236 -0.001457 0.001284
5.41219 11.61782 4.54239 0.002513 -0.001299 -0.005988
2.23379 9.21658 6.18988 0.008245 0.008663 -0.004616
2.08388 7.94312 4.05814 0.005929 0.017555 0.008897
6.52147 11.56773 6.70098 0.003497 0.004621 0.003967
7.54606 0.08720 7.71168 -0.001202 0.000761 0.005196
3.63647 1.72914 8.50073 0.002359 -0.010373 -0.003349
2.60544 13.15523 7.49550 0.018639 0.001834 0.000216
5.40800 6.19869 9.69284 0.002106 0.001483 -0.007552
8.97487 3.29899 11.85614 -0.002972 0.006964 0.003511
10.33669 7.69297 0.77450 -0.004085 0.004545 -0.006013
12.08306 9.42526 0.84597 0.001888 0.005385 -0.000803
10.20129 11.48528 11.03916 0.011437 -0.001205 0.000068
8.45829 9.74397 10.93343 0.013678 -0.004015 0.001335
1.24179 11.84224 0.09952 -0.001577 -0.003974 0.002029
1.80773 12.53523 2.41850 0.003618 -0.004668 -0.000889
11.14214 13.06946 3.24962 0.006027 -0.001840 -0.010485
10.57797 12.27828 0.97709 0.018756 0.002387 0.007807
1.48160 1.82835 7.61030 0.005559 -0.002446 0.000391
10.98606 12.22789 7.70562 0.007018 0.003882 0.000570
9.86875 1.11285 11.93560 0.005140 0.004816 0.003808
9.21619 1.89134 0.70578 0.014611 0.004992 -0.007558
13.33844 2.68283 1.64998 -0.006740 -0.000217 -0.004615
0.47796 1.85520 12.89344 -0.002884 0.002996 0.007277
9.01011 4.07053 1.18304 -0.001170 0.000180 -0.012603
7.09465 5.24260 2.22735 -0.001538 -0.000251 0.014532
8.54050 4.13882 6.12654 -0.001204 0.002254 -0.012273
10.44207 2.90978 5.07154 0.002101 0.000477 -0.011351
7.29055 9.10360 7.22473 -0.001480 -0.003020 -0.002054
3.17358 6.15146 7.15876 -0.006841 0.004438 0.005002
1.13835 10.13738 9.28525 -0.004812 0.004131 -0.008525
13.50671 12.12966 9.93246 0.000972 -0.001878 -0.003279
3.59621 0.33023 11.53726 -0.002925 -0.002448 -0.001854
4.77082 11.68708 11.02921 -0.006433 -0.003208 -0.007684
13.30265 3.36645 11.21625 -0.001271 0.000279 0.001724
11.57963 3.42705 9.42545 0.001319 0.003252 -0.000798
1.17583 5.01190 6.92050 -0.000930 -0.009659 0.011371
2.91482 4.39827 8.57151 -0.006644 -0.004758 -0.000486
11.87961 7.29222 3.71829 -0.004652 -0.001966 0.005205
9.78638 8.42066 8.21712 -0.003946 0.003430 0.000134
7.83789 10.64373 2.44950 0.004696 0.001059 0.010187
6.40938 12.53461 1.73131 -0.001187 0.002512 0.001907
7.89476 1.43310 5.00282 -0.001345 0.004935 0.002486
9.33610 13.00461 5.73002 -0.001914 -0.005796 -0.002314
4.03649 2.70075 3.04211 0.006101 0.000237 0.007823
2.85937 3.44733 0.96843 0.002870 -0.000393 0.004848
5.90581 1.54264 12.05011 -0.007034 -0.003110 0.006373
7.10147 0.86625 0.62079 -0.009708 0.001520 -0.000416
11.34580 6.63287 10.34935 0.001255 -0.004758 0.000055
3.78066 2.87055 12.20366 -0.001296 -0.002128 0.011450
-----------------------------------------------------------------------------------
total drift: -0.018908 -0.029072 0.044932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6120352465 eV
energy without entropy= -1428.6606032926 energy(sigma->0) = -1428.62822460
d Force = 0.2993733E-04[-0.276E-04, 0.875E-04] d Energy = 0.2905300E-04 0.884E-06
d Force =-0.1309806E+01[-0.131E+01,-0.131E+01] d Ewald =-0.1309806E+01 0.859E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1541018E-03 (-0.1022243E-01)
number of electron 691.9999990 magnetization
augmentation part 29.5051201 magnetization
free energy = -0.142861219377E+04 energy without entropy= -0.142866071321E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1786646E-03 (-0.2187110E-03)
number of electron 691.9999990 magnetization
augmentation part 29.5048769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
0.9524
free energy = -0.142861237243E+04 energy without entropy= -0.142866088523E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.9859403E-05 (-0.5383253E-05)
number of electron 691.9999990 magnetization
augmentation part 29.5048769 magnetization
free energy = -0.142861236257E+04 energy without entropy= -0.142866087418E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1539 2 -55.2412 3 -55.2582 4 -57.1754 5 -55.1035
6 -55.3067 7 -55.3235 8 -55.2090 9 -57.2448 10 -57.2647
11 -55.3606 12 -54.4449 13 -54.3262 14 -55.8762 15 -54.3802
16 -54.4951 17 -55.6910 18 -54.2722 19 -54.3690 20 -55.4158
21 -54.4205 22 -54.2622 23 -57.4327 24 -55.5437 25 -55.5403
26 -57.4769 27 -55.4444 28 -55.5503 29 -55.5150 30 -55.3645
31 -57.4090 32 -57.4563 33 -55.3312 34 -54.1330 35 -54.0848
36 -55.4447 37 -53.8973 38 -54.1586 39 -55.5891 40 -54.1582
41 -54.3241 42 -55.2711 43 -54.2833 44 -54.1412 45 -57.3156
46 -55.3441 47 -55.4261 48 -57.3126 49 -55.2959 50 -55.4987
51 -55.2667 52 -55.2130 53 -56.9534 54 -57.5114 55 -55.3882
56 -54.2187 57 -54.3092 58 -55.7181 59 -54.1942 60 -54.2894
61 -56.0002 62 -54.4032 63 -54.5804 64 -55.4264 65 -54.6846
66 -54.5286 67 -57.2360 68 -55.4078 69 -55.4067 70 -57.2956
71 -55.2475 72 -55.3527 73 -55.3988 74 -55.3296 75 -57.3379
76 -57.1863 77 -55.3305 78 -54.1886 79 -54.2423 80 -55.7683
81 -54.1538 82 -54.2066 83 -56.4593 84 -55.0436 85 -55.0395
86 -56.0547 87 -55.1924 88 -54.6342 89 -57.8765 90 -55.6090
91 -55.6154 92 -57.7274 93 -55.4235 94 -55.4500 95 -55.4323
96 -55.4107 97 -57.3560 98 -57.3015 99 -55.4600 100 -54.5558
101 -54.4421 102 -55.8737 103 -54.3250 104 -54.5334 105 -55.4741
106 -53.8015 107 -53.8633 108 -53.6695 109 -53.9948 110 -54.0598
111 -70.2783 112 -70.6202 113 -70.9178 114 -70.8776 115 -70.6984
116 -70.5730 117 -70.6119 118 -70.7054 119 -71.1968 120 -70.8048
121 -77.2657 122 -75.8471 123 -75.8198 124 -75.9470 125 -76.0028
126 -76.8694 127 -76.1042 128 -76.1963 129 -76.1496 130 -76.1582
131 -77.3162 132 -76.0927 133 -75.9478 134 -75.5347 135 -75.7632
136 -77.2024 137 -75.8643 138 -76.0291 139 -76.0222 140 -75.8925
141 -77.1372 142 -76.6950 143 -76.4489 144 -76.0701 145 -75.9902
146 -37.9643 147 -38.1149 148 -37.6269 149 -37.6373 150 -37.7583
151 -37.7684 152 -37.4919 153 -37.5128 154 -37.7521 155 -37.6548
156 -38.4163 157 -38.2245 158 -37.2916 159 -37.4224 160 -36.9684
161 -37.2900 162 -37.3467 163 -37.4339 164 -37.5874 165 -37.4461
166 -38.2977 167 -38.1268 168 -37.2535 169 -37.7238 170 -37.4184
171 -37.4459 172 -37.6369 173 -37.7361 174 -38.0418 175 -37.8794
176 -38.1802 177 -38.2716 178 -37.2855 179 -37.6867 180 -37.3811
181 -37.2126 182 -37.8819 183 -38.1136 184 -38.1859 185 -37.7509
186 -38.3369 187 -38.3739 188 -37.7117 189 -37.7545 190 -37.6080
191 -37.8213 192 -36.8955 193 -37.0510 194 -37.3491 195 -37.5846
196 -39.8583 197 -36.8300
E-fermi : -0.4013 XC(G=0): -7.3477 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9894 2.00000
2 -22.6747 2.00000
3 -22.6571 2.00000
4 -22.6289 2.00000
5 -22.6253 2.00000
6 -22.5795 2.00000
7 -22.5583 2.00000
8 -22.5344 2.00000
9 -22.4658 2.00000
10 -22.4441 2.00000
11 -22.4058 2.00000
12 -22.3971 2.00000
13 -22.3570 2.00000
14 -22.2854 2.00000
15 -22.2264 2.00000
16 -22.1065 2.00000
17 -22.0902 2.00000
18 -21.9796 2.00000
19 -21.9337 2.00000
20 -21.8951 2.00000
21 -21.8893 2.00000
22 -21.8703 2.00000
23 -21.7962 2.00000
24 -21.7433 2.00000
25 -21.5019 2.00000
26 -20.2751 2.00000
27 -19.9531 2.00000
28 -19.8895 2.00000
29 -19.8725 2.00000
30 -19.7703 2.00000
31 -19.7313 2.00000
32 -19.7306 2.00000
33 -19.6988 2.00000
34 -19.6528 2.00000
35 -19.3866 2.00000
36 -18.1635 2.00000
37 -18.1044 2.00000
38 -17.9729 2.00000
39 -17.9345 2.00000
40 -17.7555 2.00000
41 -17.2824 2.00000
42 -17.1353 2.00000
43 -17.1175 2.00000
44 -16.9772 2.00000
45 -16.9055 2.00000
46 -16.8470 2.00000
47 -16.7702 2.00000
48 -16.6920 2.00000
49 -16.5939 2.00000
50 -16.4078 2.00000
51 -16.0222 2.00000
52 -15.9565 2.00000
53 -15.8637 2.00000
54 -15.7548 2.00000
55 -15.6242 2.00000
56 -15.3632 2.00000
57 -15.2745 2.00000
58 -15.2544 2.00000
59 -15.0713 2.00000
60 -15.0122 2.00000
61 -14.9912 2.00000
62 -14.7831 2.00000
63 -14.7523 2.00000
64 -14.7250 2.00000
65 -14.4243 2.00000
66 -14.3363 2.00000
67 -14.2954 2.00000
68 -14.2220 2.00000
69 -14.1992 2.00000
70 -14.1771 2.00000
71 -14.0879 2.00000
72 -14.0326 2.00000
73 -13.9914 2.00000
74 -13.9756 2.00000
75 -13.9297 2.00000
76 -13.8718 2.00000
77 -13.7161 2.00000
78 -13.6500 2.00000
79 -13.4944 2.00000
80 -13.3883 2.00000
81 -13.0444 2.00000
82 -12.9227 2.00000
83 -12.8844 2.00000
84 -12.7864 2.00000
85 -12.6645 2.00000
86 -12.5674 2.00000
87 -12.5509 2.00000
88 -12.5056 2.00000
89 -12.4498 2.00000
90 -12.2897 2.00000
91 -12.1715 2.00000
92 -12.0009 2.00000
93 -11.9684 2.00000
94 -11.7425 2.00000
95 -11.7032 2.00000
96 -11.6224 2.00000
97 -11.4622 2.00000
98 -11.4507 2.00000
99 -11.3241 2.00000
100 -11.2113 2.00000
101 -11.1696 2.00000
102 -11.0739 2.00000
103 -11.0422 2.00000
104 -10.9971 2.00000
105 -10.9762 2.00000
106 -10.8987 2.00000
107 -10.8380 2.00000
108 -10.6886 2.00000
109 -10.6516 2.00000
110 -10.5722 2.00000
111 -10.5482 2.00000
112 -10.5314 2.00000
113 -10.4232 2.00000
114 -10.3785 2.00000
115 -10.3374 2.00000
116 -10.2711 2.00000
117 -10.2672 2.00000
118 -10.2036 2.00000
119 -10.1860 2.00000
120 -10.1062 2.00000
121 -10.0566 2.00000
122 -10.0058 2.00000
123 -9.9219 2.00000
124 -9.8016 2.00000
125 -9.7146 2.00000
126 -9.5729 2.00000
127 -9.4744 2.00000
128 -9.4212 2.00000
129 -9.3301 2.00000
130 -9.2202 2.00000
131 -9.1771 2.00000
132 -9.1172 2.00000
133 -9.0968 2.00000
134 -9.0434 2.00000
135 -8.9516 2.00000
136 -8.8614 2.00000
137 -8.8182 2.00000
138 -8.8039 2.00000
139 -8.7886 2.00000
140 -8.7073 2.00000
141 -8.6973 2.00000
142 -8.4681 2.00000
143 -8.4053 2.00000
144 -8.3489 2.00000
145 -8.2824 2.00000
146 -8.1396 2.00000
147 -8.1053 2.00000
148 -8.0808 2.00000
149 -8.0111 2.00000
150 -7.9041 2.00000
151 -7.8617 2.00000
152 -7.8431 2.00000
153 -7.7986 2.00000
154 -7.7862 2.00000
155 -7.7114 2.00000
156 -7.6697 2.00000
157 -7.6245 2.00000
158 -7.5720 2.00000
159 -7.5246 2.00000
160 -7.4243 2.00000
161 -7.3897 2.00000
162 -7.3431 2.00000
163 -7.2968 2.00000
164 -7.2150 2.00000
165 -7.1950 2.00000
166 -7.1591 2.00000
167 -7.1396 2.00000
168 -7.1225 2.00000
169 -7.1163 2.00000
170 -7.1008 2.00000
171 -7.0549 2.00000
172 -7.0331 2.00000
173 -7.0238 2.00000
174 -7.0037 2.00000
175 -6.9625 2.00000
176 -6.9357 2.00000
177 -6.9134 2.00000
178 -6.8903 2.00000
179 -6.8552 2.00000
180 -6.8235 2.00000
181 -6.8127 2.00000
182 -6.7965 2.00000
183 -6.7485 2.00000
184 -6.7415 2.00000
185 -6.6913 2.00000
186 -6.6850 2.00000
187 -6.6597 2.00000
188 -6.6367 2.00000
189 -6.5891 2.00000
190 -6.5727 2.00000
191 -6.5250 2.00000
192 -6.4777 2.00000
193 -6.4595 2.00000
194 -6.4393 2.00000
195 -6.3983 2.00000
196 -6.3801 2.00000
197 -6.3773 2.00000
198 -6.3549 2.00000
199 -6.3353 2.00000
200 -6.2932 2.00000
201 -6.2700 2.00000
202 -6.2274 2.00000
203 -6.1965 2.00000
204 -6.1822 2.00000
205 -6.1455 2.00000
206 -6.1264 2.00000
207 -6.1055 2.00000
208 -6.0988 2.00000
209 -6.0520 2.00000
210 -6.0273 2.00000
211 -6.0057 2.00000
212 -5.9931 2.00000
213 -5.9518 2.00000
214 -5.9440 2.00000
215 -5.9198 2.00000
216 -5.9066 2.00000
217 -5.8908 2.00000
218 -5.8693 2.00000
219 -5.8526 2.00000
220 -5.8262 2.00000
221 -5.7998 2.00000
222 -5.7693 2.00000
223 -5.7565 2.00000
224 -5.7120 2.00000
225 -5.6926 2.00000
226 -5.6822 2.00000
227 -5.6390 2.00000
228 -5.6174 2.00000
229 -5.5766 2.00000
230 -5.5514 2.00000
231 -5.5328 2.00000
232 -5.5202 2.00000
233 -5.5167 2.00000
234 -5.4622 2.00000
235 -5.4508 2.00000
236 -5.3998 2.00000
237 -5.3786 2.00000
238 -5.3582 2.00000
239 -5.3297 2.00000
240 -5.3103 2.00000
241 -5.2855 2.00000
242 -5.2568 2.00000
243 -5.2402 2.00000
244 -5.2107 2.00000
245 -5.1910 2.00000
246 -5.1795 2.00000
247 -5.1198 2.00000
248 -5.1030 2.00000
249 -5.0944 2.00000
250 -5.0783 2.00000
251 -5.0572 2.00000
252 -5.0131 2.00000
253 -4.9799 2.00000
254 -4.9666 2.00000
255 -4.9393 2.00000
256 -4.9191 2.00000
257 -4.8530 2.00000
258 -4.8419 2.00000
259 -4.8192 2.00000
260 -4.7848 2.00000
261 -4.7719 2.00000
262 -4.7377 2.00000
263 -4.6952 2.00000
264 -4.6448 2.00000
265 -4.6297 2.00000
266 -4.5628 2.00000
267 -4.4917 2.00000
268 -4.4001 2.00000
269 -4.3430 2.00000
270 -4.3181 2.00000
271 -4.2949 2.00000
272 -4.1481 2.00000
273 -4.1455 2.00000
274 -4.1114 2.00000
275 -4.0816 2.00000
276 -3.9939 2.00000
277 -3.9929 2.00000
278 -3.8705 2.00000
279 -3.8154 2.00000
280 -3.7139 2.00000
281 -3.6089 2.00000
282 -3.5666 2.00000
283 -3.4528 2.00000
284 -3.4453 2.00000
285 -3.4263 2.00000
286 -3.4087 2.00000
287 -3.2723 2.00000
288 -3.1349 2.00000
289 -3.0662 2.00000
290 -2.9883 2.00000
291 -2.9321 2.00000
292 -2.9055 2.00000
293 -2.8735 2.00000
294 -2.8693 2.00000
295 -2.8496 2.00000
296 -2.8142 2.00000
297 -2.7835 2.00000
298 -2.7564 2.00000
299 -2.7440 2.00000
300 -2.6825 2.00000
301 -2.6382 2.00000
302 -2.6292 2.00000
303 -2.6011 2.00000
304 -2.5636 2.00000
305 -2.5166 2.00000
306 -2.4946 2.00000
307 -2.4751 2.00000
308 -2.3909 2.00000
309 -2.3796 2.00000
310 -2.3736 2.00000
311 -2.3574 2.00000
312 -2.3230 2.00000
313 -2.2999 2.00000
314 -2.2939 2.00000
315 -2.2372 2.00000
316 -2.2235 2.00000
317 -2.1914 2.00000
318 -2.0778 2.00000
319 -1.9919 2.00000
320 -1.9400 2.00000
321 -1.8988 2.00000
322 -1.8639 2.00000
323 -1.8507 2.00000
324 -1.8177 2.00000
325 -1.8068 2.00000
326 -1.7948 2.00000
327 -1.7781 2.00000
328 -1.7475 2.00000
329 -1.6904 2.00000
330 -1.6472 2.00000
331 -1.6428 2.00000
332 -1.5663 2.00000
333 -1.5540 2.00000
334 -1.5084 2.00000
335 -1.5008 2.00000
336 -1.4741 2.00000
337 -1.4566 2.00000
338 -1.4141 2.00000
339 -1.3946 2.00000
340 -1.3182 2.00000
341 -1.2113 2.00000
342 -0.9028 2.00224
343 -0.7299 2.04219
344 -0.6535 2.07053
345 -0.5601 1.97692
346 -0.5380 1.90812
347 0.4901 -0.00000
348 0.5880 -0.00000
349 0.7860 -0.00000
350 0.8425 -0.00000
351 1.0237 -0.00000
352 1.1516 -0.00000
353 1.6051 -0.00000
354 1.6197 -0.00000
355 1.7690 -0.00000
356 1.7945 -0.00000
357 1.8466 -0.00000
358 1.9106 -0.00000
359 1.9259 -0.00000
360 2.1134 -0.00000
361 2.1737 -0.00000
362 2.6820 -0.00000
363 2.9164 -0.00000
364 3.0126 -0.00000
365 3.0240 -0.00000
366 3.0773 -0.00000
367 3.1651 -0.00000
368 3.1901 -0.00000
369 3.2234 -0.00000
370 3.3028 -0.00000
371 3.3151 -0.00000
372 3.3548 -0.00000
373 3.3804 -0.00000
374 3.4743 -0.00000
375 3.5427 -0.00000
376 3.5476 -0.00000
377 3.5858 -0.00000
378 3.6118 -0.00000
379 3.6855 -0.00000
380 3.7755 -0.00000
381 3.8136 -0.00000
382 3.9900 -0.00000
383 4.0722 -0.00000
384 4.1678 -0.00000
385 4.3967 -0.00000
386 4.5629 -0.00000
387 4.5982 -0.00000
388 4.6289 -0.00000
389 4.6510 -0.00000
390 4.6665 -0.00000
391 4.7227 -0.00000
392 4.7580 -0.00000
393 4.7964 -0.00000
394 4.8194 -0.00000
395 4.8664 -0.00000
396 4.9355 0.00000
397 4.9551 0.00000
398 4.9825 0.00000
399 5.0050 0.00000
400 5.0267 0.00000
401 5.0406 0.00000
402 5.0874 0.00000
403 5.1033 0.00000
404 5.1343 0.00000
405 5.2175 0.00000
406 5.2403 0.00000
407 5.3640 0.00000
408 5.4130 0.00000
409 5.4600 0.00000
410 5.5270 0.00000
411 5.6001 0.00000
412 5.6606 0.00000
413 5.7002 0.00000
414 5.7949 0.00000
415 5.8720 0.00000
416 5.9386 0.00000
417 5.9813 0.00000
418 6.0788 0.00000
419 6.1452 0.00000
420 6.1662 0.00000
421 6.2102 0.00000
422 6.2719 0.00000
423 6.3208 0.00000
424 6.3553 0.00000
425 6.3621 0.00000
426 6.4262 0.00000
427 6.5078 0.00000
428 6.5557 0.00000
429 6.5904 0.00000
430 6.6662 0.00000
431 6.6982 0.00000
432 6.7136 0.00000
433 6.7275 0.00000
434 6.7727 0.00000
435 6.7880 0.00000
436 6.8467 0.00000
437 6.8791 0.00000
438 6.9106 0.00000
439 6.9301 0.00000
440 6.9929 0.00000
441 6.9986 0.00000
442 7.0303 0.00000
443 7.0734 0.00000
444 7.1289 0.00000
445 7.1389 0.00000
446 7.1721 0.00000
447 7.1905 0.00000
448 7.2213 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.452 -0.029 -0.313 -0.105 -0.003 -0.070
-4.356 2.232 0.286 0.051 0.240 0.067 0.002 0.046
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.313 0.240 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3742.61532 110.52022 -2965.18384 -200.70089 2267.82551 1116.61609
Hartree 6037.20930 9687.49952 6537.46806 -320.88347 1159.82300 204.53301
E(xc) -2772.23822 -2774.31155 -2772.06118 0.97786 5.80378 4.88790
Local -10923.01078-18521.53461-12261.57904 548.13547 -3356.22130 -1241.79052
n-local -1259.94062 -1258.43349 -1257.60250 -8.15315 0.01229 -5.21185
augment 137.09619 139.36260 140.83772 -0.36470 2.27300 0.26663
Kinetic 11607.30107 11703.82569 11662.65090 -16.82596 -81.18703 -74.93575
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3840112 -17.2572454 -19.6554977 2.1851608 -1.6707404 4.3655113
in kB -13.2941289 -11.2549018 -12.8190039 1.4251272 -1.0896304 2.8471173
external PRESSURE = -12.4560115 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 -.132E+02 -.765E+02 0.516E+02 0.143E+02 0.788E+02 -.355E+01 -.114E+01 -.226E+01 -.240E-02 0.505E-03 -.337E-02
-.555E+02 0.703E+02 -.959E+02 0.560E+02 -.710E+02 0.965E+02 -.524E+00 0.650E+00 -.589E+00 -.584E-03 0.670E-03 -.177E-02
-.519E+02 -.253E+02 -.187E+02 0.525E+02 0.264E+02 0.184E+02 -.608E+00 -.106E+01 0.206E+00 -.172E-02 0.200E-02 -.212E-02
-.291E+02 -.316E+01 -.324E+01 0.326E+02 0.400E+01 0.588E+01 -.355E+01 -.839E+00 -.264E+01 -.325E-02 0.168E-03 -.861E-03
-.547E+02 -.763E+02 -.421E+01 0.549E+02 0.797E+02 0.253E+01 -.176E+00 -.339E+01 0.167E+01 -.422E-03 0.290E-02 -.126E-02
-.597E+02 -.786E+01 0.250E+01 0.592E+02 0.833E+01 -.364E+01 0.533E+00 -.482E+00 0.114E+01 0.110E-02 0.937E-03 0.163E-03
-.400E+02 0.109E+03 -.432E+02 0.396E+02 -.110E+03 0.429E+02 0.452E+00 0.108E+01 0.274E+00 0.148E-02 0.152E-02 -.106E-02
-.358E+02 0.149E+03 -.125E+03 0.355E+02 -.152E+03 0.126E+03 0.254E+00 0.294E+01 -.119E+01 0.957E-03 0.424E-03 -.177E-02
-.101E+02 0.696E+02 0.263E+02 0.759E+01 -.704E+02 -.297E+02 0.252E+01 0.785E+00 0.346E+01 0.301E-02 -.448E-03 -.960E-03
-.449E+02 0.226E+02 0.219E+02 0.420E+02 -.245E+02 -.247E+02 0.289E+01 0.195E+01 0.286E+01 0.197E-02 0.879E-04 -.465E-03
-.335E+02 0.229E+02 0.821E+01 0.348E+02 -.203E+02 -.266E+01 -.132E+01 -.251E+01 -.555E+01 0.136E-02 -.250E-02 0.118E-02
-.979E+02 -.437E+02 0.117E+03 0.994E+02 0.444E+02 -.118E+03 -.152E+01 -.680E+00 0.129E+01 0.238E-02 -.965E-03 0.106E-02
-.619E+02 -.901E+02 0.925E+02 0.638E+02 0.915E+02 -.931E+02 -.195E+01 -.145E+01 0.610E+00 0.246E-03 -.595E-03 0.165E-02
0.359E+02 -.353E+01 0.101E+03 -.360E+02 0.307E+00 -.108E+03 0.118E+00 0.323E+01 0.674E+01 0.158E-02 -.480E-03 0.265E-02
0.147E+03 0.609E+02 -.543E+01 -.149E+03 -.615E+02 0.649E+01 0.134E+01 0.608E+00 -.106E+01 0.991E-03 -.251E-02 0.112E-02
0.129E+03 0.997E+02 0.397E+01 -.130E+03 -.101E+03 -.395E+01 0.147E+01 0.899E+00 -.250E-01 0.237E-02 -.221E-02 0.153E-02
-.132E+02 -.724E+02 0.712E+02 0.169E+02 0.789E+02 -.695E+02 -.362E+01 -.655E+01 -.169E+01 -.507E-03 -.402E-02 0.116E-02
-.104E+03 0.102E+02 0.628E+02 0.106E+03 -.118E+02 -.631E+02 -.195E+01 0.161E+01 0.262E+00 0.108E-02 -.309E-02 -.311E-03
-.140E+03 -.165E+02 0.235E+02 0.143E+03 0.161E+02 -.238E+02 -.226E+01 0.412E+00 0.332E+00 0.584E-04 -.465E-03 -.135E-02
-.259E+02 -.255E+01 0.364E+02 0.233E+02 -.281E+01 -.395E+02 0.254E+01 0.537E+01 0.314E+01 0.343E-03 -.823E-03 -.493E-04
0.631E+02 -.843E+02 0.126E+02 -.646E+02 0.851E+02 -.119E+02 0.145E+01 -.833E+00 -.721E+00 0.670E-03 -.228E-02 -.146E-02
0.924E+02 -.605E+02 0.642E+02 -.944E+02 0.606E+02 -.643E+02 0.199E+01 -.499E-01 0.480E-01 0.318E-03 -.133E-02 0.815E-03
-.346E+02 -.164E+02 -.264E+02 0.355E+02 0.199E+02 0.287E+02 -.923E+00 -.352E+01 -.233E+01 0.147E-02 -.151E-02 -.155E-02
-.431E+02 0.293E+02 -.467E+02 0.441E+02 -.292E+02 0.476E+02 -.959E+00 -.281E-01 -.914E+00 0.157E-02 -.336E-03 -.172E-02
0.351E+02 -.470E+02 -.113E+02 -.355E+02 0.481E+02 0.116E+02 0.466E+00 -.110E+01 -.339E+00 0.129E-02 -.765E-03 -.525E-03
-.288E+02 -.311E+02 -.226E+02 0.304E+02 0.341E+02 0.256E+02 -.158E+01 -.296E+01 -.296E+01 0.235E-02 -.578E-03 -.197E-02
0.107E+03 -.649E+02 -.272E+01 -.109E+03 0.667E+02 0.145E+01 0.232E+01 -.179E+01 0.128E+01 -.195E-02 0.406E-03 0.203E-02
0.989E+02 -.196E+02 -.288E+02 -.998E+02 0.196E+02 0.280E+02 0.907E+00 -.717E-02 0.760E+00 -.190E-02 -.557E-03 0.233E-02
0.292E+02 0.531E+02 -.656E+02 -.288E+02 -.543E+02 0.655E+02 -.376E+00 0.125E+01 0.127E+00 -.141E-02 0.797E-03 0.447E-04
-.475E+02 0.838E+02 -.774E+02 0.500E+02 -.859E+02 0.791E+02 -.248E+01 0.215E+01 -.167E+01 0.166E-02 -.496E-03 -.213E-02
0.830E+02 0.262E+02 -.408E+02 -.850E+02 -.292E+02 0.383E+02 0.205E+01 0.299E+01 0.248E+01 -.267E-02 0.348E-03 0.375E-03
0.658E+02 0.179E+02 -.494E+02 -.671E+02 -.216E+02 0.477E+02 0.128E+01 0.372E+01 0.173E+01 -.417E-02 -.301E-03 0.349E-02
0.789E+02 -.558E+02 -.583E+02 -.748E+02 0.613E+02 0.591E+02 -.418E+01 -.549E+01 -.858E+00 -.304E-02 0.590E-03 0.145E-02
0.268E+02 0.600E+02 -.142E+03 -.264E+02 -.613E+02 0.144E+03 -.401E+00 0.134E+01 -.252E+01 -.694E-03 -.210E-03 0.141E-02
-.400E+02 0.548E+02 -.125E+03 0.411E+02 -.552E+02 0.127E+03 -.107E+01 0.476E+00 -.147E+01 -.121E-02 0.425E-03 -.790E-03
0.711E+02 0.119E+02 -.273E+01 -.765E+02 -.165E+02 0.249E+01 0.541E+01 0.467E+01 0.229E+00 -.137E-02 -.410E-04 0.111E-02
0.117E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.801E+02 0.610E+00 -.260E+01 0.215E+01 -.365E-02 0.251E-02 0.286E-02
0.135E+03 -.807E+02 0.660E+02 -.136E+03 0.817E+02 -.681E+02 0.107E+01 -.974E+00 0.206E+01 -.394E-02 0.221E-02 0.446E-02
-.422E+02 -.850E+01 -.548E+02 0.439E+02 0.107E+02 0.612E+02 -.169E+01 -.221E+01 -.640E+01 -.338E-03 0.123E-02 -.767E-03
-.163E+03 0.314E+01 0.278E+01 0.165E+03 -.378E+01 -.392E+01 -.202E+01 0.637E+00 0.115E+01 0.267E-02 0.195E-02 -.161E-02
-.189E+03 -.178E+02 -.244E+02 0.191E+03 0.175E+02 0.246E+02 -.220E+01 0.384E+00 -.118E+00 0.180E-02 0.189E-02 0.468E-03
-.770E+02 -.296E+02 0.195E+02 0.763E+02 0.286E+02 -.260E+02 0.703E+00 0.992E+00 0.652E+01 0.355E-03 0.101E-02 0.120E-02
0.807E+02 -.507E+02 -.402E+02 -.821E+02 0.512E+02 0.409E+02 0.141E+01 -.495E+00 -.657E+00 0.953E-03 -.221E-03 0.542E-03
0.130E+03 -.103E+02 -.152E+02 -.132E+03 0.105E+02 0.149E+02 0.213E+01 -.260E+00 0.299E+00 0.115E-02 0.184E-03 -.587E-04
-.293E+02 -.792E+01 -.353E+02 0.291E+02 0.990E+01 0.392E+02 0.244E+00 -.198E+01 -.387E+01 0.140E-02 -.945E-03 0.149E-03
0.485E+02 0.301E+02 0.852E+01 -.494E+02 -.304E+02 -.754E+01 0.837E+00 0.299E+00 -.982E+00 -.179E-02 0.190E-02 -.307E-03
-.521E+02 -.606E+02 0.582E+02 0.527E+02 0.616E+02 -.577E+02 -.627E+00 -.977E+00 -.479E+00 -.259E-02 0.302E-02 -.171E-02
-.405E+02 -.479E+02 0.123E+02 0.397E+02 0.486E+02 -.824E+01 0.756E+00 -.684E+00 -.410E+01 -.146E-02 0.187E-02 0.122E-02
-.103E+03 -.786E+02 0.989E+02 0.105E+03 0.804E+02 -.990E+02 -.243E+01 -.185E+01 0.123E+00 -.268E-02 0.427E-02 -.102E-03
-.198E+02 -.175E+02 0.919E+02 0.205E+02 0.174E+02 -.926E+02 -.784E+00 0.690E-01 0.614E+00 -.723E-03 0.239E-02 -.929E-03
0.114E+03 0.454E+02 0.795E+02 -.114E+03 -.461E+02 -.798E+02 0.889E+00 0.698E+00 0.310E+00 -.238E-02 0.188E-02 -.156E-03
0.139E+03 0.833E+02 0.269E+02 -.141E+03 -.856E+02 -.266E+02 0.259E+01 0.224E+01 -.257E+00 -.196E-02 0.116E-02 -.934E-03
0.744E+02 0.296E+02 0.627E+02 -.732E+02 -.308E+02 -.663E+02 -.122E+01 0.117E+01 0.359E+01 0.233E-03 -.497E-04 -.346E-04
-.179E+02 -.447E+02 0.122E+02 0.169E+02 0.481E+02 -.167E+02 0.994E+00 -.339E+01 0.452E+01 0.595E-03 0.159E-02 -.353E-03
0.375E+02 -.163E+02 -.691E+02 -.392E+02 0.180E+02 0.748E+02 0.170E+01 -.175E+01 -.573E+01 0.919E-03 -.161E-02 -.199E-02
0.161E+03 0.212E+02 0.522E+01 -.164E+03 -.219E+02 -.675E+01 0.243E+01 0.742E+00 0.154E+01 -.124E-02 -.157E-02 -.143E-02
0.157E+03 0.157E+02 -.277E+02 -.159E+03 -.163E+02 0.274E+02 0.152E+01 0.615E+00 0.257E+00 -.315E-03 -.196E-02 0.130E-02
-.152E+02 -.380E+02 -.257E+02 0.170E+02 0.362E+02 0.184E+02 -.176E+01 0.179E+01 0.728E+01 -.776E-03 -.209E-02 0.260E-02
-.151E+03 -.864E+02 -.125E+03 0.153E+03 0.871E+02 0.126E+03 -.171E+01 -.706E+00 -.879E+00 0.263E-02 -.154E-02 0.750E-03
-.145E+03 -.395E+02 -.996E+02 0.147E+03 0.392E+02 0.999E+02 -.228E+01 0.267E+00 -.358E+00 0.121E-02 -.973E-03 -.134E-02
0.294E+01 -.252E+02 -.156E+02 -.896E+01 0.286E+02 0.180E+02 0.602E+01 -.343E+01 -.242E+01 0.120E-02 -.121E-03 -.838E-03
0.371E+02 -.371E+02 0.105E+03 -.375E+02 0.376E+02 -.107E+03 0.466E+00 -.553E+00 0.262E+01 0.230E-02 -.190E-03 -.861E-04
0.972E+02 -.620E+02 0.128E+03 -.981E+02 0.630E+02 -.129E+03 0.889E+00 -.926E+00 0.109E+01 0.216E-02 -.302E-03 0.101E-02
0.311E+02 0.406E+02 0.476E+02 -.274E+02 -.445E+02 -.506E+02 -.364E+01 0.388E+01 0.303E+01 0.131E-02 -.783E-04 0.162E-02
-.169E+02 0.504E+02 -.115E+03 0.169E+02 -.502E+02 0.116E+03 0.304E-01 -.200E+00 -.926E+00 0.115E-02 -.590E-03 0.972E-03
-.758E+02 0.542E+02 -.952E+02 0.768E+02 -.550E+02 0.964E+02 -.988E+00 0.794E+00 -.113E+01 0.128E-03 -.590E-03 0.252E-02
0.562E+02 -.156E+01 0.399E+02 -.579E+02 0.425E+01 -.370E+02 0.167E+01 -.269E+01 -.281E+01 -.869E-03 0.401E-03 0.610E-03
0.829E+02 0.517E+02 0.435E+02 -.840E+02 -.522E+02 -.431E+02 0.112E+01 0.574E+00 -.404E+00 0.602E-03 0.218E-02 -.211E-03
-.301E+02 -.229E+02 0.197E+02 0.303E+02 0.238E+02 -.190E+02 -.140E+00 -.959E+00 -.678E+00 0.332E-03 0.451E-03 -.153E-02
0.393E+02 -.100E+02 0.200E+02 -.417E+02 0.118E+02 -.169E+02 0.245E+01 -.175E+01 -.308E+01 -.111E-02 0.211E-02 -.153E-03
-.117E+03 -.447E+02 -.470E+01 0.120E+03 0.468E+02 0.463E+01 -.267E+01 -.212E+01 0.631E-01 0.160E-02 0.163E-02 0.204E-02
-.798E+02 0.188E+02 -.190E+02 0.808E+02 -.185E+02 0.186E+02 -.108E+01 -.274E+00 0.359E+00 0.266E-02 0.490E-03 0.193E-02
0.579E+02 0.927E+02 0.429E+00 -.584E+02 -.935E+02 -.117E+01 0.551E+00 0.762E+00 0.739E+00 0.160E-02 0.961E-03 0.174E-02
0.139E+03 0.971E+02 0.388E+02 -.141E+03 -.989E+02 -.390E+02 0.240E+01 0.177E+01 0.190E+00 0.105E-02 0.989E-03 0.711E-04
-.734E+01 0.753E+02 0.305E+01 0.980E+01 -.775E+02 -.574E+01 -.248E+01 0.224E+01 0.270E+01 0.204E-02 0.102E-02 0.633E-03
-.531E+02 0.453E+02 -.431E+02 0.542E+02 -.482E+02 0.401E+02 -.119E+01 0.288E+01 0.294E+01 0.150E-02 0.135E-03 0.218E-02
-.187E+02 0.115E+01 -.746E+02 0.157E+02 0.417E+01 0.766E+02 0.300E+01 -.534E+01 -.210E+01 0.272E-02 -.204E-03 0.173E-02
0.770E+02 0.657E+02 0.536E+02 -.788E+02 -.673E+02 -.551E+02 0.177E+01 0.164E+01 0.148E+01 0.110E-02 0.283E-03 0.311E-02
0.717E+02 0.626E+02 0.151E+02 -.738E+02 -.634E+02 -.155E+02 0.208E+01 0.827E+00 0.330E+00 0.255E-02 0.108E-02 0.270E-02
-.750E+02 0.330E+02 -.639E+02 0.783E+02 -.396E+02 0.626E+02 -.330E+01 0.657E+01 0.136E+01 -.764E-04 0.133E-03 -.907E-04
-.144E+03 -.663E+02 -.144E+03 0.146E+03 0.675E+02 0.145E+03 -.170E+01 -.119E+01 -.880E+00 0.463E-02 0.409E-03 0.176E-02
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.148E+03 -.257E+01 -.122E+00 -.147E+01 0.269E-02 0.300E-04 0.232E-02
-.475E+02 -.555E+02 0.338E+02 0.445E+02 0.554E+02 -.377E+02 0.299E+01 0.108E+00 0.389E+01 -.407E-02 0.246E-02 0.328E-02
0.108E+01 -.710E+02 -.455E+02 -.400E+00 0.723E+02 0.475E+02 -.655E+00 -.121E+01 -.198E+01 -.216E-02 0.445E-03 0.120E-02
0.118E+03 0.210E+01 0.137E+02 -.120E+03 -.320E+01 -.130E+02 0.201E+01 0.110E+01 -.763E+00 -.139E-02 -.380E-03 0.129E-02
-.213E+02 0.851E+01 0.832E+02 0.250E+02 -.120E+02 -.795E+02 -.368E+01 0.349E+01 -.362E+01 -.136E-02 0.161E-02 -.700E-03
-.845E+02 -.706E+02 0.157E+03 0.862E+02 0.712E+02 -.158E+03 -.160E+01 -.598E+00 0.141E+01 -.167E-02 0.201E-02 -.162E-03
-.136E+03 -.558E+02 0.693E+02 0.139E+03 0.557E+02 -.694E+02 -.316E+01 0.175E+00 0.116E+00 -.231E-02 0.285E-02 0.806E-03
0.410E+02 -.240E+02 0.554E+02 -.416E+02 0.285E+02 -.579E+02 0.594E+00 -.441E+01 0.249E+01 -.348E-02 -.277E-02 -.775E-03
0.101E+02 -.262E+02 -.196E+02 -.108E+02 0.277E+02 0.196E+02 0.706E+00 -.151E+01 0.441E-01 -.110E-02 -.971E-03 -.225E-04
-.760E+02 0.727E+01 0.111E+03 0.761E+02 -.639E+01 -.112E+03 -.715E-01 -.885E+00 0.138E+01 0.101E-02 -.549E-03 -.277E-03
-.160E+02 -.260E+02 0.959E+02 0.137E+02 0.300E+02 -.975E+02 0.232E+01 -.401E+01 0.158E+01 -.205E-03 -.132E-03 0.152E-02
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.895E+00 0.601E+00 0.296E+01 0.220E-02 0.415E-03 0.387E-03
-.104E+03 0.534E+02 0.797E+02 0.104E+03 -.542E+02 -.804E+02 -.516E+00 0.728E+00 0.725E+00 0.122E-02 0.494E-03 0.401E-03
-.438E+02 -.320E+01 -.802E+02 0.440E+02 0.288E+01 0.811E+02 -.199E+00 0.333E+00 -.831E+00 0.234E-02 0.150E-03 -.730E-03
0.246E+02 -.377E+02 -.136E+03 -.263E+02 0.386E+02 0.138E+03 0.161E+01 -.882E+00 -.267E+01 0.915E-03 -.650E-03 0.934E-04
-.176E+02 0.205E+02 -.452E+02 0.198E+02 -.241E+02 0.464E+02 -.225E+01 0.362E+01 -.111E+01 0.245E-02 0.181E-04 0.115E-02
-.274E+02 0.707E+02 0.361E+02 0.299E+02 -.738E+02 -.337E+02 -.251E+01 0.304E+01 -.234E+01 0.152E-03 -.126E-02 -.457E-03
0.401E+02 -.333E+02 0.618E+02 -.433E+02 0.382E+02 -.641E+02 0.316E+01 -.490E+01 0.234E+01 0.536E-03 -.350E-03 -.935E-03
0.657E+02 0.831E+02 0.156E+03 -.663E+02 -.847E+02 -.157E+03 0.601E+00 0.163E+01 0.111E+01 0.324E-03 -.589E-03 -.132E-02
0.833E+02 0.479E+02 0.161E+03 -.843E+02 -.487E+02 -.162E+03 0.992E+00 0.843E+00 0.172E+01 -.345E-03 -.106E-02 -.775E-03
0.183E+02 0.142E+02 0.303E+02 -.140E+02 -.197E+02 -.290E+02 -.432E+01 0.550E+01 -.133E+01 -.646E-03 -.106E-02 -.967E-04
-.904E+01 -.110E+03 -.658E+02 0.934E+01 0.112E+03 0.671E+02 -.301E+00 -.190E+01 -.126E+01 0.387E-03 0.574E-03 0.153E-02
-.453E+02 -.958E+02 -.717E+02 0.462E+02 0.965E+02 0.730E+02 -.911E+00 -.687E+00 -.135E+01 0.670E-03 -.127E-03 -.194E-03
0.632E+02 -.355E+01 0.322E+02 -.672E+02 0.548E+01 -.387E+02 0.406E+01 -.192E+01 0.648E+01 -.450E-05 0.108E-03 -.608E-03
0.113E+03 -.476E+02 -.871E+02 -.114E+03 0.486E+02 0.890E+02 0.187E+01 -.988E+00 -.189E+01 -.330E-02 0.273E-03 -.491E-03
0.109E+03 -.735E+02 -.420E+02 -.110E+03 0.742E+02 0.417E+02 0.988E+00 -.696E+00 0.321E+00 -.228E-02 0.665E-03 -.140E-02
0.457E+02 -.438E+02 0.306E+02 -.470E+02 0.446E+02 -.323E+02 0.127E+01 -.834E+00 0.173E+01 0.105E-02 0.208E-02 -.153E-02
-.275E+02 0.443E+02 0.590E+02 0.272E+02 -.441E+02 -.601E+02 0.311E+00 -.213E+00 0.110E+01 0.132E-02 0.223E-02 -.191E-02
-.617E+02 0.711E+02 0.541E+02 0.628E+02 -.715E+02 -.554E+02 -.106E+01 0.445E+00 0.123E+01 -.533E-03 0.214E-02 -.150E-02
0.109E+03 0.539E+01 0.639E+02 -.114E+03 -.521E+01 -.654E+02 0.492E+01 -.177E+00 0.151E+01 -.165E-02 0.267E-02 -.493E-02
-.131E+03 0.352E+02 -.892E+01 0.139E+03 -.364E+02 0.785E+01 -.831E+01 0.116E+01 0.108E+01 0.352E-02 0.287E-03 -.123E-02
-.403E+02 0.384E+02 0.498E+02 0.420E+02 -.400E+02 -.528E+02 -.173E+01 0.161E+01 0.306E+01 0.904E-03 -.325E-02 -.148E-02
0.824E+02 -.719E+02 -.120E+03 -.835E+02 0.743E+02 0.125E+03 0.105E+01 -.248E+01 -.473E+01 -.306E-02 0.118E-02 0.286E-02
-.972E+02 -.139E+02 0.726E+02 0.101E+03 0.128E+02 -.750E+02 -.356E+01 0.107E+01 0.236E+01 -.497E-03 0.162E-04 0.910E-03
0.704E+02 0.143E+01 -.742E+02 -.688E+02 -.283E+01 0.762E+02 -.164E+01 0.140E+01 -.199E+01 -.228E-02 -.159E-02 0.105E-02
0.311E+02 0.621E+02 0.117E+03 -.328E+02 -.639E+02 -.120E+03 0.169E+01 0.171E+01 0.358E+01 0.203E-02 -.287E-02 0.268E-02
-.252E+00 0.219E+02 -.136E+03 0.619E+00 -.224E+02 0.141E+03 -.361E+00 0.492E+00 -.544E+01 0.468E-02 0.246E-02 0.176E-02
0.884E+01 0.881E+02 0.824E+02 -.117E+02 -.948E+02 -.847E+02 0.282E+01 0.667E+01 0.227E+01 0.107E-02 0.105E-02 -.585E-04
0.652E+02 -.291E+02 0.679E+02 -.662E+02 0.298E+02 -.696E+02 0.103E+01 -.684E+00 0.176E+01 0.368E-02 -.204E-02 -.277E-02
0.134E+03 0.932E+01 0.201E+02 -.158E+03 -.245E+02 0.101E+02 0.245E+02 0.152E+02 -.301E+02 0.102E-02 -.691E-02 0.759E-02
0.653E+02 0.173E+03 -.169E+03 -.850E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.714E-02 0.489E-02 -.129E-01
0.707E+02 -.186E+03 0.238E+03 -.809E+02 0.227E+03 -.273E+03 0.102E+02 -.413E+02 0.350E+02 -.149E-01 0.653E-02 -.133E-02
-.281E+02 0.286E+03 -.142E+03 0.371E+02 -.329E+03 0.176E+03 -.902E+01 0.434E+02 -.344E+02 0.102E-01 -.500E-02 -.115E-01
-.169E+03 -.277E+03 0.214E+02 0.183E+03 0.331E+03 -.289E+02 -.139E+02 -.534E+02 0.744E+01 0.688E-02 -.230E-02 -.219E-02
-.644E+02 -.239E+02 0.106E+03 0.845E+02 0.361E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 -.349E-02 0.748E-03 -.843E-03
-.107E+03 0.247E+03 -.118E+03 0.135E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.404E-02 -.487E-02 -.651E-02
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.810E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.126E-01 -.309E-02 -.497E-02
-.117E+03 0.833E+02 -.249E+03 0.159E+03 -.101E+03 0.281E+03 -.420E+02 0.177E+02 -.324E+02 -.329E-02 -.277E-02 0.278E-02
0.182E+03 -.205E+03 -.981E+02 -.214E+03 0.249E+03 0.889E+02 0.327E+02 -.442E+02 0.918E+01 -.188E-01 -.832E-02 0.147E-01
-.156E+03 -.254E+02 -.143E+03 0.187E+03 0.177E+02 0.171E+03 -.312E+02 0.765E+01 -.279E+02 0.424E-02 -.445E-02 0.319E-02
-.212E+02 0.216E+03 0.108E+02 -.561E+01 -.262E+03 -.209E+02 0.268E+02 0.460E+02 0.101E+02 0.120E-01 -.565E-02 0.235E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.594E-02 0.601E-02 0.643E-02
0.347E+03 0.131E+03 0.884E+01 -.397E+03 -.151E+03 0.820E+00 0.501E+02 0.200E+02 -.967E+01 0.307E-03 -.480E-02 0.294E-02
-.255E+03 -.986E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.316E+02 -.357E+01 -.409E+02 -.247E-01 0.122E-01 0.475E-03
-.212E+03 -.567E+02 -.194E+03 0.233E+03 0.828E+02 0.219E+03 -.209E+02 -.261E+02 -.250E+02 0.363E-02 0.545E-02 -.652E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.335E+02 0.443E+02 0.133E+02 -.452E-02 0.113E-01 0.529E-02
-.112E+03 -.674E+02 0.193E+03 0.156E+03 0.928E+02 -.213E+03 -.441E+02 -.254E+02 0.198E+02 -.100E-02 0.735E-02 -.116E-01
0.218E+03 0.160E+03 0.159E+02 -.269E+03 -.179E+03 -.662E+01 0.505E+02 0.188E+02 -.923E+01 0.653E-02 0.706E-02 -.934E-04
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 0.838E-02 -.230E-02 0.840E-02
0.113E+03 -.964E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.842E+01 -.276E+02 -.331E+02 -.662E-02 0.187E-02 0.127E-02
0.220E+03 0.546E+02 -.135E+03 -.246E+03 -.652E+02 0.181E+03 0.256E+02 0.106E+02 -.454E+02 -.191E-01 -.146E-01 -.932E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.371E+02 0.397E-02 -.404E-02 0.387E-02
0.891E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.111E-01 0.282E-02 0.832E-03
-.121E+02 0.818E+02 0.273E+03 0.193E+02 -.812E+02 -.329E+03 -.718E+01 -.566E+00 0.558E+02 -.192E-02 -.830E-02 0.257E-02
-.106E+02 -.424E+02 0.244E+01 0.108E+02 0.479E+02 -.472E+01 -.218E+00 -.554E+01 0.228E+01 -.245E-04 0.230E-03 -.208E-03
-.436E+01 0.565E+02 -.476E+02 0.384E+01 -.619E+02 0.501E+02 0.522E+00 0.535E+01 -.244E+01 0.165E-04 -.478E-03 -.305E-03
-.424E+02 -.144E+02 0.543E+02 0.458E+02 0.158E+02 -.589E+02 -.340E+01 -.148E+01 0.455E+01 0.530E-03 -.720E-05 0.267E-03
-.246E+02 -.427E+02 0.188E+02 0.284E+02 0.471E+02 -.184E+02 -.384E+01 -.440E+01 -.458E+00 -.430E-03 -.850E-04 0.802E-03
0.609E+02 0.207E+02 -.199E+02 -.645E+02 -.218E+02 0.242E+02 0.361E+01 0.113E+01 -.436E+01 -.849E-04 -.534E-03 -.765E-04
0.566E+02 0.469E+02 -.290E+01 -.605E+02 -.512E+02 0.234E+01 0.394E+01 0.426E+01 0.571E+00 0.332E-03 -.374E-03 0.198E-04
-.351E+02 0.261E+02 0.196E+02 0.386E+02 -.304E+02 -.214E+02 -.359E+01 0.432E+01 0.181E+01 -.510E-03 -.314E-03 0.114E-03
-.641E+02 -.491E+01 -.115E+01 0.699E+02 0.510E+01 0.169E+01 -.585E+01 -.193E+00 -.534E+00 -.127E-03 -.200E-03 -.369E-03
0.292E+02 -.354E+02 -.113E+02 -.325E+02 0.396E+02 0.135E+02 0.334E+01 -.423E+01 -.226E+01 -.472E-03 -.365E-03 -.357E-03
0.442E+02 0.728E+00 0.176E+02 -.500E+02 -.153E+01 -.176E+02 0.578E+01 0.803E+00 0.237E-01 -.323E-04 -.606E-03 -.159E-04
0.400E+02 -.230E+02 0.234E+01 -.442E+02 0.263E+02 -.488E+01 0.416E+01 -.336E+01 0.254E+01 -.379E-03 -.222E-03 0.267E-03
-.239E+02 0.314E+02 -.248E+02 0.282E+02 -.347E+02 0.273E+02 -.427E+01 0.330E+01 -.250E+01 0.335E-03 -.543E-04 -.705E-03
-.250E+01 0.382E+02 -.614E+02 0.262E+01 -.427E+02 0.654E+02 -.126E+00 0.450E+01 -.397E+01 0.202E-03 0.435E-04 0.458E-03
-.433E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.408E+01 0.257E+00 -.415E+01 0.109E-03 0.248E-04 -.690E-04
0.325E+02 -.253E+02 0.334E+02 -.328E+02 0.300E+02 -.371E+02 0.272E+00 -.470E+01 0.371E+01 -.947E-03 0.495E-03 0.119E-03
0.408E+02 -.274E+02 0.350E+02 -.451E+02 0.280E+02 -.389E+02 0.438E+01 -.597E+00 0.392E+01 -.924E-03 0.311E-03 0.727E-03
-.562E+02 0.214E+01 0.157E+02 0.606E+02 -.352E+01 -.194E+02 -.433E+01 0.137E+01 0.370E+01 0.348E-03 0.579E-03 0.169E-03
-.713E+02 -.911E+01 -.119E+02 0.769E+02 0.931E+01 0.136E+02 -.561E+01 -.204E+00 -.166E+01 -.132E-03 0.281E-03 0.278E-03
0.456E+02 -.286E+02 -.236E+02 -.499E+02 0.302E+02 0.272E+02 0.431E+01 -.156E+01 -.358E+01 -.460E-04 -.519E-04 0.373E-03
0.752E+02 -.225E+01 0.939E+01 -.808E+02 0.187E+01 -.110E+02 0.559E+01 0.376E+00 0.167E+01 -.111E-03 -.114E-03 -.215E-03
-.522E+02 -.367E+02 0.301E+02 0.569E+02 0.403E+02 -.304E+02 -.469E+01 -.361E+01 0.260E+00 -.619E-03 0.665E-03 -.110E-05
0.487E+02 0.326E+02 -.593E+01 -.534E+02 -.362E+02 0.615E+01 0.470E+01 0.359E+01 -.220E+00 -.203E-03 -.436E-05 0.335E-04
0.658E+02 0.178E+02 0.129E+02 -.699E+02 -.199E+02 -.166E+02 0.415E+01 0.218E+01 0.376E+01 -.402E-03 -.935E-04 -.880E-04
0.656E+02 0.126E+02 -.854E+01 -.711E+02 -.129E+02 0.101E+02 0.556E+01 0.254E+00 -.154E+01 0.434E-03 -.760E-04 0.454E-03
-.622E+02 -.321E+02 -.496E+02 0.662E+02 0.338E+02 0.534E+02 -.402E+01 -.166E+01 -.385E+01 0.686E-03 -.375E-03 -.384E-03
-.712E+02 -.835E+01 -.316E+02 0.769E+02 0.810E+01 0.303E+02 -.576E+01 0.251E+00 0.132E+01 -.243E-03 -.172E-03 -.662E-03
0.116E+02 -.703E+01 0.424E+02 -.109E+02 0.733E+01 -.483E+02 -.753E+00 -.306E+00 0.589E+01 0.720E-03 -.576E-04 -.147E-03
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.333E+01 0.376E-03 0.178E-03 -.567E-03
-.180E+01 0.147E+02 -.596E+02 0.134E+01 -.144E+02 0.653E+02 0.464E+00 -.219E+00 -.568E+01 0.362E-03 0.133E-04 0.472E-03
-.374E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.265E+01 -.320E+01 -.386E-06 -.111E-03 0.357E-03
-.406E+02 -.254E+02 -.975E+01 0.453E+02 0.290E+02 0.985E+01 -.473E+01 -.360E+01 -.102E+00 0.102E-03 -.212E-03 0.151E-03
0.557E+02 0.324E+02 0.184E+02 -.605E+02 -.357E+02 -.185E+02 0.485E+01 0.339E+01 0.122E+00 -.285E-03 0.262E-03 0.175E-03
0.414E+02 0.313E+02 0.386E+02 -.446E+02 -.358E+02 -.410E+02 0.321E+01 0.447E+01 0.242E+01 -.255E-03 -.238E-03 0.350E-03
0.479E+02 0.297E+02 0.113E+02 -.537E+02 -.297E+02 -.122E+02 0.588E+01 0.480E-01 0.829E+00 -.181E-03 0.676E-03 0.633E-03
-.455E+02 -.333E+02 -.477E+02 0.483E+02 0.376E+02 0.505E+02 -.280E+01 -.427E+01 -.279E+01 0.827E-03 -.816E-03 -.167E-03
-.680E+02 -.698E+01 -.524E+02 0.737E+02 0.633E+01 0.540E+02 -.575E+01 0.650E+00 -.156E+01 -.719E-04 -.836E-04 0.196E-03
0.625E+01 -.261E+02 -.576E+02 -.795E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.517E+01 -.261E-03 -.329E-03 -.101E-02
0.734E+02 0.116E+02 -.525E-01 -.791E+02 -.124E+02 0.119E+01 0.572E+01 0.803E+00 -.114E+01 0.729E-04 0.180E-03 -.224E-03
-.340E+02 -.271E+02 0.653E+02 0.356E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.514E+01 -.554E-04 0.113E-03 -.994E-04
-.416E+02 -.184E+02 0.144E+02 0.474E+02 0.195E+02 -.154E+02 -.576E+01 -.109E+01 0.993E+00 -.341E-03 0.606E-03 0.305E-03
-.408E+02 0.216E+02 0.633E+02 0.432E+02 -.229E+02 -.686E+02 -.234E+01 0.134E+01 0.525E+01 0.484E-03 0.121E-04 0.298E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 0.114E-03 -.695E-05 0.977E-04
0.230E+02 0.498E+02 0.549E+02 -.230E+02 -.549E+02 -.579E+02 0.638E-01 0.503E+01 0.301E+01 -.178E-03 -.192E-03 -.576E-03
0.380E+02 0.216E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.639E+00 0.463E+01 -.239E-03 -.218E-03 -.193E-03
-.238E+00 -.462E+02 -.371E+02 0.134E+00 0.512E+02 0.401E+02 0.102E+00 -.507E+01 -.294E+01 0.131E-03 0.961E-04 0.386E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.509E+00 -.476E+01 0.265E-03 -.100E-04 0.201E-03
0.381E+02 -.159E+02 -.447E+02 -.401E+02 0.172E+02 0.500E+02 0.208E+01 -.136E+01 -.534E+01 -.126E-02 0.125E-03 -.512E-03
0.441E+02 -.293E+02 -.178E+02 -.490E+02 0.324E+02 0.183E+02 0.483E+01 -.310E+01 -.442E+00 -.185E-03 -.282E-03 -.818E-03
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.300E+02 -.221E+01 0.149E+01 0.508E+01 0.356E-03 0.224E-03 -.530E-03
-.401E+02 0.356E+02 0.210E+02 0.451E+02 -.385E+02 -.214E+02 -.495E+01 0.290E+01 0.481E+00 0.264E-03 0.247E-04 -.143E-03
0.563E+02 0.249E+01 0.317E+02 -.619E+02 -.434E+01 -.360E+02 0.559E+01 0.184E+01 0.431E+01 0.999E-04 0.572E-03 -.301E-04
0.982E+01 -.184E+02 0.179E+02 -.127E+02 0.202E+02 -.227E+02 0.291E+01 -.182E+01 0.484E+01 0.803E-03 0.728E-04 -.554E-04
-----------------------------------------------------------------------------------------------
0.896E+01 0.481E+01 0.607E+02 -.647E-12 0.696E-12 0.110E-12 -.897E+01 -.484E+01 -.607E+02 -.726E-02 0.803E-02 0.166E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67014 5.99177 11.87577 0.000587 0.000297 -0.001000
0.29995 6.68869 12.47230 -0.006867 -0.007987 -0.005173
0.38779 7.96279 11.89328 -0.000213 -0.006748 -0.002541
12.84614 8.07895 10.86284 -0.001107 -0.002996 -0.001751
1.31323 8.90516 12.32601 -0.002614 -0.003138 -0.005870
2.12713 8.48766 13.37225 0.002546 -0.004145 0.000224
2.05272 7.20452 0.46234 0.003079 0.005108 0.001282
1.14289 6.25272 0.01839 -0.001984 0.000014 -0.001597
2.90608 7.17314 1.67724 0.003597 -0.001225 0.005709
3.02373 9.31677 0.74076 0.008650 0.003670 0.010090
3.67257 9.06825 3.10755 0.003633 0.000814 -0.003826
4.61073 10.08904 3.24797 0.005302 0.006155 0.004747
4.69988 10.80058 4.44601 0.001265 0.004656 0.003422
3.84461 10.47085 5.49566 -0.005217 0.001042 0.003091
2.91231 9.43338 5.36382 -0.006311 -0.000299 -0.005191
2.82658 8.73298 4.17419 -0.002226 -0.000684 -0.005192
4.49064 12.27361 7.01591 -0.002033 -0.002769 0.004322
5.87927 12.37437 7.04914 -0.002493 0.003998 -0.005273
6.46229 0.03197 7.62439 -0.006118 0.002590 0.003550
5.65254 1.04005 8.15125 0.005854 0.008261 0.002386
4.25965 0.94602 8.07456 0.001285 0.007291 0.005280
3.68384 13.29602 7.50358 -0.004710 0.002255 -0.006750
7.21312 2.06344 9.84336 0.007703 0.008328 0.007596
7.33402 3.43309 10.41554 0.000186 0.001867 0.005881
6.37318 4.24820 9.80912 0.000286 0.002835 0.004066
5.68155 3.45157 8.77327 -0.005274 -0.000568 -0.006570
6.17121 5.57956 10.16158 0.008915 -0.001572 0.004685
7.04876 6.06211 11.12472 0.006709 -0.002982 -0.003479
8.02842 5.25394 11.70754 0.009802 -0.002485 0.003809
8.19643 3.90889 11.39728 -0.007070 0.004701 -0.000708
8.88591 6.10617 12.55878 0.003350 0.001444 0.002714
7.24689 7.45540 11.60857 -0.004608 -0.006320 -0.007315
9.31169 8.56442 12.55052 0.005581 -0.003423 0.000303
10.31530 8.50301 0.05297 0.004971 0.001316 0.001593
11.30811 9.47301 0.08279 -0.000845 0.003650 0.002704
11.28052 10.52857 12.64598 0.014593 0.003389 -0.006746
10.24492 10.63568 11.71797 -0.007838 -0.003930 -0.005607
9.26175 9.65253 11.66380 0.005502 -0.006514 -0.003477
12.64208 11.96770 0.42399 0.003966 0.006935 -0.009579
0.44461 12.10012 0.79708 -0.002454 -0.004300 0.002431
0.76515 12.49939 2.10073 -0.009721 -0.000229 0.000981
13.27329 12.79935 2.99379 0.004724 0.008533 0.029424
11.93861 12.77580 2.56568 -0.001944 0.003662 0.002457
11.61791 12.34697 1.29423 -0.007778 -0.008935 -0.015720
12.61874 12.31977 5.28823 -0.005714 -0.001771 0.016080
12.67644 13.03195 6.57046 -0.001344 0.000185 0.000765
0.19526 0.47822 6.50637 -0.002912 -0.009541 -0.004100
0.67617 0.53087 5.08099 0.003962 -0.004894 -0.004677
0.61726 1.16661 7.64131 -0.007973 -0.007452 -0.000300
13.38645 0.96228 8.79120 -0.005580 -0.005303 -0.012166
12.22115 0.20056 8.76605 -0.013207 -0.001131 -0.001902
11.85236 12.89174 7.67567 0.011978 0.006358 -0.000738
11.52305 0.31002 10.05931 -0.008080 0.001325 0.004056
0.04838 1.49021 10.20502 -0.029933 -0.005500 0.007823
11.98495 1.47642 12.21880 -0.006866 -0.006284 -0.013606
10.63376 1.48838 12.61343 -0.003348 0.002847 0.012186
10.26485 1.93372 0.41142 -0.014968 0.001588 0.000816
11.23368 2.40096 1.30134 0.006057 -0.007107 -0.011591
12.58066 2.36586 0.93091 -0.004949 0.004654 0.008144
12.95729 1.89585 13.14652 -0.003400 -0.009387 -0.014047
9.83212 3.39021 3.06117 0.000225 0.001619 0.002436
8.88054 4.03244 2.26101 -0.000040 -0.005275 0.013839
7.81182 4.71078 2.85428 -0.002327 0.005092 -0.008047
7.68220 4.75301 4.24115 0.010024 0.000542 -0.003154
8.62938 4.09334 5.03816 -0.002668 0.005587 -0.002673
9.69249 3.41184 4.45751 -0.016620 0.009818 0.001645
5.44363 5.37555 5.40442 -0.011804 0.002835 0.003569
5.16355 6.51622 6.35276 0.006801 0.012956 0.003415
6.27252 7.37109 6.34748 0.007168 -0.001294 -0.001063
7.22052 6.88242 5.32292 0.012329 0.009354 -0.013233
6.41626 8.45256 7.21438 -0.009985 -0.007515 -0.005519
5.34381 8.66125 8.07015 -0.008749 -0.011443 -0.000996
4.19039 7.87504 8.02669 -0.012487 -0.000879 0.000644
4.06780 6.77036 7.17928 0.007520 -0.000635 -0.001711
3.18547 8.49852 8.93580 -0.011911 -0.001912 0.007431
5.14145 9.76030 9.04550 -0.004289 -0.000327 -0.001488
3.07536 10.79115 10.01065 0.008886 -0.020298 -0.004925
1.71098 10.94171 9.73935 -0.000830 0.001445 0.008148
1.03801 12.10874 10.09166 -0.011470 0.005683 0.001317
1.73764 13.19045 10.63430 0.005288 0.002575 0.005359
3.06884 12.99771 11.02026 -0.004907 -0.001382 0.000165
3.73076 11.80294 10.73515 -0.007919 -0.012082 -0.003220
1.49598 3.64111 10.05148 0.001470 -0.003505 -0.030834
0.09472 3.06537 10.20611 0.022320 0.011804 0.008643
12.63616 3.59393 9.21991 -0.011867 0.005030 -0.023490
13.03295 4.30980 8.14126 -0.005347 -0.003085 0.006386
0.90419 4.53210 7.86184 0.008040 0.009452 -0.017068
1.86187 4.18519 8.75206 -0.000747 -0.008354 -0.011120
11.14209 5.87431 7.93223 0.000944 -0.006419 0.001618
10.92753 6.99849 7.01534 0.003516 0.000505 -0.002745
11.57300 6.71536 5.80261 -0.000704 -0.003098 0.000014
12.36576 5.47360 5.99055 -0.005999 -0.005404 -0.005293
11.44371 7.53987 4.68703 -0.003366 0.002790 0.005159
10.68083 8.68379 4.90141 -0.001530 -0.001034 0.005693
10.15636 9.01340 6.15334 0.001234 0.008500 -0.001959
10.23772 8.17767 7.25511 0.001842 -0.000438 -0.000166
9.37795 10.26089 6.02940 -0.011204 0.006518 0.001995
10.14841 9.66964 3.92330 0.009276 -0.007993 0.003794
8.65849 11.69586 4.14738 -0.001149 -0.007248 0.005870
7.86093 11.58186 3.00407 0.002627 -0.002781 0.004279
7.06439 12.65142 2.59348 0.003987 0.001632 0.001589
7.06646 0.36850 3.33921 0.001689 0.002632 0.001214
7.90783 0.49592 4.45018 0.005123 -0.004718 -0.001711
8.70391 12.90747 4.84963 -0.000579 0.002235 0.000660
5.61286 1.72557 1.94500 0.002338 0.001747 0.010931
4.42377 2.45264 2.05284 0.000860 0.002152 0.011888
3.77879 2.86459 0.88965 0.004915 -0.000159 -0.005852
4.30161 2.54563 13.10325 -0.007050 0.002769 -0.006300
5.48741 1.81602 13.01945 -0.005343 0.001148 -0.003915
6.16265 1.41284 0.70004 0.010977 -0.008465 -0.002279
12.13062 6.88464 10.95914 0.001105 -0.000359 0.005239
3.40752 8.49140 1.83404 -0.000179 0.001265 0.010654
6.21403 2.15088 8.83843 0.001219 -0.010004 0.000782
8.45081 7.44445 12.35777 0.001223 0.003780 -0.006625
13.45352 13.01396 4.39333 0.001240 0.000093 -0.007229
12.34690 1.05416 10.90433 0.012098 0.002785 -0.007815
6.75596 5.62993 4.89977 0.004842 -0.002248 0.005863
3.78241 9.66734 9.47583 0.010389 0.004323 -0.005489
12.11387 5.04329 7.33816 0.005600 -0.011755 0.008621
9.35686 10.57866 4.66719 -0.009778 0.003483 -0.001895
3.80864 11.09930 6.71605 0.005656 0.012756 -0.002867
12.24513 4.87032 12.12263 -0.005008 -0.001983 -0.003459
12.60647 8.98479 10.07675 -0.006849 -0.009688 -0.004629
3.10681 6.24171 2.44152 0.002924 0.006014 0.014140
3.33063 10.48981 0.59874 0.004587 0.003707 0.009248
12.31401 11.46953 12.63997 -0.000771 0.002860 0.007594
7.79823 1.04877 10.18043 0.001262 -0.002213 0.008085
4.82127 3.82888 7.98935 -0.009133 0.003406 -0.010516
9.80565 5.74276 13.27419 0.005435 -0.000308 -0.000255
6.53668 8.42745 11.39999 -0.007381 0.005598 -0.015466
10.98243 2.77938 2.61269 -0.011889 0.002545 0.003826
12.00323 11.28995 5.04671 -0.004235 -0.001836 -0.005075
1.50730 1.26503 4.57901 0.007911 0.002908 -0.001731
10.41068 13.32199 10.30640 0.008420 0.000652 -0.006190
2.26147 3.70900 11.01916 0.025225 -0.006059 0.021280
1.23127 1.00609 10.84567 0.008779 -0.003420 -0.002856
4.74578 4.42709 5.11166 -0.008775 -0.005731 0.005755
8.21731 7.44231 4.88744 0.001370 0.000174 0.007114
2.04791 8.09475 9.14771 -0.012180 -0.000462 0.000080
5.95172 10.60030 9.39013 0.011340 0.006677 -0.006981
6.23562 1.43848 3.14712 0.006308 0.002005 0.002656
10.59159 5.66493 9.01191 -0.005289 0.011406 0.006683
13.11470 4.91073 5.21159 0.002924 -0.000135 -0.001487
8.81899 10.87648 6.93382 -0.003553 -0.001446 0.002989
10.29356 9.69112 2.71586 -0.004714 0.001946 0.004047
1.35521 9.91229 11.91672 0.004430 -0.005766 0.004204
1.04783 5.26567 0.47195 0.001471 0.006645 0.004532
5.24846 10.35670 2.40789 -0.006886 -0.002402 0.002497
5.41273 11.61774 4.54203 -0.000999 -0.004610 -0.006562
2.23401 9.21694 6.18998 0.007182 0.009444 -0.002837
2.08364 7.94365 4.05827 0.002484 0.014051 0.009581
6.52138 11.56800 6.70107 0.001735 0.007940 0.005737
7.54618 0.08715 7.71223 -0.005074 0.000883 0.004937
3.63685 1.72911 8.50096 -0.001651 -0.007026 -0.001501
2.60544 13.15562 7.49552 0.015701 0.000636 0.000290
5.40857 6.19919 9.69261 0.001506 0.001161 -0.007851
8.97466 3.29907 11.85648 -0.000823 0.004896 0.004517
10.33627 7.69303 0.77405 -0.003121 0.002481 -0.002971
12.08301 9.42514 0.84625 0.003419 0.005552 0.000406
10.20191 11.48520 11.03899 0.011822 -0.000533 -0.000913
8.45888 9.74390 10.93277 0.012532 -0.003521 -0.000323
1.24144 11.84176 0.09934 -0.005781 -0.001881 0.006541
1.80778 12.53499 2.41822 0.000570 -0.005092 -0.002086
11.14231 13.06963 3.24929 0.004216 -0.000803 -0.007165
10.57781 12.27829 0.97696 0.018808 0.002972 0.008565
1.48190 1.82784 7.61023 0.006868 -0.001300 0.000800
10.98617 12.22802 7.70570 0.005385 0.002345 0.000950
9.86913 1.11278 11.93553 0.006220 0.005278 0.003593
9.21569 1.89142 0.70542 0.021780 0.004606 -0.011266
13.33778 2.68295 1.65037 -0.008391 -0.001048 -0.006420
0.47806 1.85517 12.89410 -0.005351 0.003484 0.007651
9.00968 4.07066 1.18296 -0.001708 0.000325 -0.010989
7.09422 5.24279 2.22755 -0.003101 0.001276 0.013340
8.54026 4.13891 6.12618 -0.000300 0.002295 -0.005633
10.44208 2.91000 5.07141 0.003685 -0.000662 -0.010522
7.29025 9.10369 7.22467 0.001393 -0.001287 -0.002050
3.17358 6.15130 7.15846 -0.008820 0.003221 0.005126
1.13856 10.13736 9.28484 -0.005983 0.001010 -0.010105
13.50628 12.12925 9.93187 0.002042 -0.003177 -0.003117
3.59544 0.33014 11.53708 -0.004504 -0.004461 -0.003477
4.77072 11.68726 11.02895 -0.009473 -0.002684 -0.008207
13.30288 3.36645 11.21626 0.002545 -0.001742 -0.004385
11.57945 3.42710 9.42566 0.007121 0.003878 -0.002032
1.17550 5.01187 6.92047 -0.001470 -0.010426 0.012382
2.91512 4.39786 8.57085 -0.008963 -0.004183 0.000417
11.87910 7.29226 3.71833 -0.002876 -0.002625 0.001011
9.78614 8.42061 8.21723 -0.004027 0.003757 0.001302
7.83790 10.64367 2.44999 0.004798 -0.002460 0.008154
6.40949 12.53451 1.73133 -0.001826 0.001792 0.000869
7.89479 1.43317 5.00268 -0.001467 0.002481 0.001204
9.33603 13.00458 5.73029 -0.001979 -0.005201 -0.002311
4.03738 2.70059 3.04246 0.006742 -0.000055 0.005104
2.85971 3.44758 0.96916 0.005212 -0.002407 0.004316
5.90547 1.54247 12.05029 -0.006689 -0.003648 0.003295
7.10156 0.86598 0.62063 -0.007930 0.000475 -0.001304
11.34619 6.63257 10.34947 -0.000706 -0.005383 -0.001065
3.78046 2.87027 12.20433 -0.004791 -0.000063 0.004619
-----------------------------------------------------------------------------------
total drift: -0.021322 -0.027830 0.050245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6123625719 eV
energy without entropy= -1428.6608741814 energy(sigma->0) = -1428.62853311
d Force = 0.3213756E-03[ 0.221E-03, 0.421E-03] d Energy = 0.3273254E-03-0.595E-05
d Force =-0.1746577E+01[-0.175E+01,-0.175E+01] d Ewald =-0.1746577E+01-0.196E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000327 1 .order -0.000321 -0.000421 -0.000221
(g-gl).g = 0.233E-02 g.g = 0.212E-02 gl.gl = 0.181E-02
g(Force) = 0.212E-02 g(Stress)= 0.000E+00 ortho =-0.145E-03
gamma = 1.29168
trial = 0.21825
opt step = 0.45997 (harmonic = 0.45997) maximal distance =0.00195647
next E = -1428.612479 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7385644E-04 (-0.1250945E-01)
number of electron 691.9999989 magnetization
augmentation part 29.5051127 magnetization
free energy = -0.142861229857E+04 energy without entropy= -0.142866076212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2112564E-03 (-0.2633675E-03)
number of electron 691.9999989 magnetization
augmentation part 29.5049220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
0.9802
free energy = -0.142861250983E+04 energy without entropy= -0.142866097187E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1146113E-04 (-0.7003698E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5050032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
0.9867 2.0034
free energy = -0.142861249837E+04 energy without entropy= -0.142866096179E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1467313E-05 (-0.3044423E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5050032 magnetization
free energy = -0.142861249984E+04 energy without entropy= -0.142866093415E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1536 2 -55.2401 3 -55.2571 4 -57.1755 5 -55.1027
6 -55.3058 7 -55.3225 8 -55.2076 9 -57.2440 10 -57.2647
11 -55.3601 12 -54.4446 13 -54.3261 14 -55.8760 15 -54.3800
16 -54.4947 17 -55.6908 18 -54.2722 19 -54.3690 20 -55.4158
21 -54.4198 22 -54.2618 23 -57.4328 24 -55.5437 25 -55.5404
26 -57.4774 27 -55.4444 28 -55.5504 29 -55.5150 30 -55.3642
31 -57.4091 32 -57.4557 33 -55.3308 34 -54.1326 35 -54.0848
36 -55.4445 37 -53.8970 38 -54.1583 39 -55.5879 40 -54.1572
41 -54.3235 42 -55.2707 43 -54.2827 44 -54.1406 45 -57.3158
46 -55.3444 47 -55.4264 48 -57.3133 49 -55.2959 50 -55.4986
51 -55.2667 52 -55.2132 53 -56.9542 54 -57.5109 55 -55.3878
56 -54.2180 57 -54.3088 58 -55.7170 59 -54.1934 60 -54.2891
61 -55.9998 62 -54.4031 63 -54.5798 64 -55.4258 65 -54.6842
66 -54.5285 67 -57.2355 68 -55.4080 69 -55.4066 70 -57.2956
71 -55.2475 72 -55.3530 73 -55.3991 74 -55.3295 75 -57.3385
76 -57.1864 77 -55.3303 78 -54.1878 79 -54.2420 80 -55.7678
81 -54.1539 82 -54.2072 83 -56.4589 84 -55.0455 85 -55.0402
86 -56.0548 87 -55.1924 88 -54.6338 89 -57.8765 90 -55.6091
91 -55.6157 92 -57.7282 93 -55.4236 94 -55.4504 95 -55.4325
96 -55.4105 97 -57.3557 98 -57.3020 99 -55.4592 100 -54.5552
101 -54.4416 102 -55.8728 103 -54.3243 104 -54.5329 105 -55.4729
106 -53.8006 107 -53.8628 108 -53.6684 109 -53.9941 110 -54.0588
111 -70.2784 112 -70.6204 113 -70.9181 114 -70.8771 115 -70.6987
116 -70.5730 117 -70.6114 118 -70.7057 119 -71.1966 120 -70.8049
121 -77.2673 122 -75.8457 123 -75.8219 124 -75.9460 125 -76.0026
126 -76.8686 127 -76.1056 128 -76.1953 129 -76.1498 130 -76.1587
131 -77.3169 132 -76.0927 133 -75.9480 134 -75.5358 135 -75.7580
136 -77.2031 137 -75.8619 138 -76.0308 139 -76.0210 140 -75.8944
141 -77.1371 142 -76.6964 143 -76.4504 144 -76.0691 145 -75.9903
146 -37.9652 147 -38.1151 148 -37.6263 149 -37.6362 150 -37.7593
151 -37.7698 152 -37.4912 153 -37.5115 154 -37.7522 155 -37.6563
156 -38.4170 157 -38.2259 158 -37.2928 159 -37.4232 160 -36.9692
161 -37.2905 162 -37.3446 163 -37.4327 164 -37.5875 165 -37.4458
166 -38.2985 167 -38.1280 168 -37.2527 169 -37.7216 170 -37.4172
171 -37.4445 172 -37.6367 173 -37.7361 174 -38.0432 175 -37.8807
176 -38.1823 177 -38.2724 178 -37.2857 179 -37.6860 180 -37.3809
181 -37.2129 182 -37.8808 183 -38.1129 184 -38.1855 185 -37.7503
186 -38.3386 187 -38.3744 188 -37.7125 189 -37.7549 190 -37.6067
191 -37.8210 192 -36.8938 193 -37.0503 194 -37.3495 195 -37.5847
196 -39.8582 197 -36.8313
E-fermi : -0.4010 XC(G=0): -7.3476 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9901 2.00000
2 -22.6758 2.00000
3 -22.6579 2.00000
4 -22.6282 2.00000
5 -22.6248 2.00000
6 -22.5802 2.00000
7 -22.5592 2.00000
8 -22.5338 2.00000
9 -22.4676 2.00000
10 -22.4437 2.00000
11 -22.4072 2.00000
12 -22.3972 2.00000
13 -22.3570 2.00000
14 -22.2848 2.00000
15 -22.2262 2.00000
16 -22.1064 2.00000
17 -22.0912 2.00000
18 -21.9783 2.00000
19 -21.9335 2.00000
20 -21.8945 2.00000
21 -21.8899 2.00000
22 -21.8680 2.00000
23 -21.7973 2.00000
24 -21.7440 2.00000
25 -21.4894 2.00000
26 -20.2742 2.00000
27 -19.9529 2.00000
28 -19.8892 2.00000
29 -19.8726 2.00000
30 -19.7703 2.00000
31 -19.7321 2.00000
32 -19.7307 2.00000
33 -19.6988 2.00000
34 -19.6529 2.00000
35 -19.3866 2.00000
36 -18.1640 2.00000
37 -18.1052 2.00000
38 -17.9735 2.00000
39 -17.9355 2.00000
40 -17.7559 2.00000
41 -17.2828 2.00000
42 -17.1354 2.00000
43 -17.1178 2.00000
44 -16.9773 2.00000
45 -16.9059 2.00000
46 -16.8473 2.00000
47 -16.7706 2.00000
48 -16.6923 2.00000
49 -16.5942 2.00000
50 -16.4080 2.00000
51 -16.0221 2.00000
52 -15.9567 2.00000
53 -15.8639 2.00000
54 -15.7550 2.00000
55 -15.6241 2.00000
56 -15.3637 2.00000
57 -15.2755 2.00000
58 -15.2559 2.00000
59 -15.0727 2.00000
60 -15.0126 2.00000
61 -14.9917 2.00000
62 -14.7834 2.00000
63 -14.7524 2.00000
64 -14.7252 2.00000
65 -14.4243 2.00000
66 -14.3362 2.00000
67 -14.2953 2.00000
68 -14.2219 2.00000
69 -14.1992 2.00000
70 -14.1773 2.00000
71 -14.0878 2.00000
72 -14.0324 2.00000
73 -13.9914 2.00000
74 -13.9755 2.00000
75 -13.9298 2.00000
76 -13.8721 2.00000
77 -13.7161 2.00000
78 -13.6496 2.00000
79 -13.4946 2.00000
80 -13.3885 2.00000
81 -13.0443 2.00000
82 -12.9227 2.00000
83 -12.8843 2.00000
84 -12.7876 2.00000
85 -12.6646 2.00000
86 -12.5675 2.00000
87 -12.5517 2.00000
88 -12.5058 2.00000
89 -12.4499 2.00000
90 -12.2897 2.00000
91 -12.1716 2.00000
92 -12.0009 2.00000
93 -11.9688 2.00000
94 -11.7429 2.00000
95 -11.7037 2.00000
96 -11.6222 2.00000
97 -11.4624 2.00000
98 -11.4508 2.00000
99 -11.3240 2.00000
100 -11.2115 2.00000
101 -11.1692 2.00000
102 -11.0737 2.00000
103 -11.0422 2.00000
104 -10.9977 2.00000
105 -10.9765 2.00000
106 -10.8986 2.00000
107 -10.8378 2.00000
108 -10.6885 2.00000
109 -10.6518 2.00000
110 -10.5720 2.00000
111 -10.5482 2.00000
112 -10.5311 2.00000
113 -10.4234 2.00000
114 -10.3788 2.00000
115 -10.3378 2.00000
116 -10.2715 2.00000
117 -10.2676 2.00000
118 -10.2040 2.00000
119 -10.1859 2.00000
120 -10.1064 2.00000
121 -10.0566 2.00000
122 -10.0063 2.00000
123 -9.9221 2.00000
124 -9.8017 2.00000
125 -9.7148 2.00000
126 -9.5728 2.00000
127 -9.4743 2.00000
128 -9.4211 2.00000
129 -9.3299 2.00000
130 -9.2201 2.00000
131 -9.1770 2.00000
132 -9.1169 2.00000
133 -9.0968 2.00000
134 -9.0433 2.00000
135 -8.9516 2.00000
136 -8.8614 2.00000
137 -8.8182 2.00000
138 -8.8040 2.00000
139 -8.7884 2.00000
140 -8.7071 2.00000
141 -8.6971 2.00000
142 -8.4680 2.00000
143 -8.4052 2.00000
144 -8.3493 2.00000
145 -8.2818 2.00000
146 -8.1397 2.00000
147 -8.1055 2.00000
148 -8.0815 2.00000
149 -8.0114 2.00000
150 -7.9044 2.00000
151 -7.8616 2.00000
152 -7.8431 2.00000
153 -7.7983 2.00000
154 -7.7863 2.00000
155 -7.7117 2.00000
156 -7.6699 2.00000
157 -7.6247 2.00000
158 -7.5719 2.00000
159 -7.5243 2.00000
160 -7.4245 2.00000
161 -7.3897 2.00000
162 -7.3430 2.00000
163 -7.2972 2.00000
164 -7.2152 2.00000
165 -7.1950 2.00000
166 -7.1594 2.00000
167 -7.1399 2.00000
168 -7.1225 2.00000
169 -7.1169 2.00000
170 -7.1017 2.00000
171 -7.0550 2.00000
172 -7.0335 2.00000
173 -7.0238 2.00000
174 -7.0041 2.00000
175 -6.9628 2.00000
176 -6.9360 2.00000
177 -6.9137 2.00000
178 -6.8904 2.00000
179 -6.8554 2.00000
180 -6.8238 2.00000
181 -6.8130 2.00000
182 -6.7965 2.00000
183 -6.7484 2.00000
184 -6.7416 2.00000
185 -6.6915 2.00000
186 -6.6851 2.00000
187 -6.6596 2.00000
188 -6.6366 2.00000
189 -6.5892 2.00000
190 -6.5730 2.00000
191 -6.5251 2.00000
192 -6.4776 2.00000
193 -6.4597 2.00000
194 -6.4394 2.00000
195 -6.3985 2.00000
196 -6.3800 2.00000
197 -6.3773 2.00000
198 -6.3550 2.00000
199 -6.3356 2.00000
200 -6.2934 2.00000
201 -6.2700 2.00000
202 -6.2272 2.00000
203 -6.1968 2.00000
204 -6.1819 2.00000
205 -6.1458 2.00000
206 -6.1265 2.00000
207 -6.1055 2.00000
208 -6.0989 2.00000
209 -6.0520 2.00000
210 -6.0276 2.00000
211 -6.0056 2.00000
212 -5.9929 2.00000
213 -5.9519 2.00000
214 -5.9440 2.00000
215 -5.9197 2.00000
216 -5.9068 2.00000
217 -5.8906 2.00000
218 -5.8690 2.00000
219 -5.8526 2.00000
220 -5.8266 2.00000
221 -5.8000 2.00000
222 -5.7692 2.00000
223 -5.7564 2.00000
224 -5.7119 2.00000
225 -5.6925 2.00000
226 -5.6821 2.00000
227 -5.6389 2.00000
228 -5.6168 2.00000
229 -5.5765 2.00000
230 -5.5517 2.00000
231 -5.5322 2.00000
232 -5.5201 2.00000
233 -5.5164 2.00000
234 -5.4621 2.00000
235 -5.4510 2.00000
236 -5.3996 2.00000
237 -5.3782 2.00000
238 -5.3581 2.00000
239 -5.3295 2.00000
240 -5.3103 2.00000
241 -5.2854 2.00000
242 -5.2566 2.00000
243 -5.2399 2.00000
244 -5.2105 2.00000
245 -5.1909 2.00000
246 -5.1794 2.00000
247 -5.1197 2.00000
248 -5.1031 2.00000
249 -5.0943 2.00000
250 -5.0782 2.00000
251 -5.0573 2.00000
252 -5.0125 2.00000
253 -4.9798 2.00000
254 -4.9664 2.00000
255 -4.9394 2.00000
256 -4.9184 2.00000
257 -4.8528 2.00000
258 -4.8418 2.00000
259 -4.8197 2.00000
260 -4.7849 2.00000
261 -4.7716 2.00000
262 -4.7375 2.00000
263 -4.6951 2.00000
264 -4.6450 2.00000
265 -4.6299 2.00000
266 -4.5628 2.00000
267 -4.4919 2.00000
268 -4.4005 2.00000
269 -4.3428 2.00000
270 -4.3175 2.00000
271 -4.2944 2.00000
272 -4.1477 2.00000
273 -4.1458 2.00000
274 -4.1112 2.00000
275 -4.0814 2.00000
276 -3.9938 2.00000
277 -3.9928 2.00000
278 -3.8703 2.00000
279 -3.8157 2.00000
280 -3.7138 2.00000
281 -3.6088 2.00000
282 -3.5668 2.00000
283 -3.4532 2.00000
284 -3.4455 2.00000
285 -3.4261 2.00000
286 -3.4088 2.00000
287 -3.2718 2.00000
288 -3.1352 2.00000
289 -3.0664 2.00000
290 -2.9885 2.00000
291 -2.9328 2.00000
292 -2.9063 2.00000
293 -2.8741 2.00000
294 -2.8698 2.00000
295 -2.8497 2.00000
296 -2.8145 2.00000
297 -2.7838 2.00000
298 -2.7564 2.00000
299 -2.7439 2.00000
300 -2.6829 2.00000
301 -2.6384 2.00000
302 -2.6293 2.00000
303 -2.6013 2.00000
304 -2.5636 2.00000
305 -2.5169 2.00000
306 -2.4948 2.00000
307 -2.4751 2.00000
308 -2.3910 2.00000
309 -2.3797 2.00000
310 -2.3735 2.00000
311 -2.3575 2.00000
312 -2.3230 2.00000
313 -2.3006 2.00000
314 -2.2940 2.00000
315 -2.2372 2.00000
316 -2.2234 2.00000
317 -2.1916 2.00000
318 -2.0775 2.00000
319 -1.9917 2.00000
320 -1.9403 2.00000
321 -1.8987 2.00000
322 -1.8638 2.00000
323 -1.8507 2.00000
324 -1.8178 2.00000
325 -1.8070 2.00000
326 -1.7945 2.00000
327 -1.7779 2.00000
328 -1.7473 2.00000
329 -1.6904 2.00000
330 -1.6475 2.00000
331 -1.6429 2.00000
332 -1.5662 2.00000
333 -1.5544 2.00000
334 -1.5085 2.00000
335 -1.5005 2.00000
336 -1.4741 2.00000
337 -1.4566 2.00000
338 -1.4138 2.00000
339 -1.3948 2.00000
340 -1.3170 2.00000
341 -1.2115 2.00000
342 -0.9031 2.00221
343 -0.7303 2.04188
344 -0.6534 2.07052
345 -0.5597 1.97668
346 -0.5380 1.90871
347 0.4898 -0.00000
348 0.5872 -0.00000
349 0.7857 -0.00000
350 0.8425 -0.00000
351 1.0235 -0.00000
352 1.1507 -0.00000
353 1.6050 -0.00000
354 1.6197 -0.00000
355 1.7687 -0.00000
356 1.7943 -0.00000
357 1.8462 -0.00000
358 1.9105 -0.00000
359 1.9264 -0.00000
360 2.1132 -0.00000
361 2.1738 -0.00000
362 2.6815 -0.00000
363 2.9167 -0.00000
364 3.0129 -0.00000
365 3.0240 -0.00000
366 3.0775 -0.00000
367 3.1654 -0.00000
368 3.1901 -0.00000
369 3.2241 -0.00000
370 3.3030 -0.00000
371 3.3152 -0.00000
372 3.3552 -0.00000
373 3.3808 -0.00000
374 3.4745 -0.00000
375 3.5428 -0.00000
376 3.5475 -0.00000
377 3.5861 -0.00000
378 3.6122 -0.00000
379 3.6855 -0.00000
380 3.7761 -0.00000
381 3.8138 -0.00000
382 3.9907 -0.00000
383 4.0720 -0.00000
384 4.1677 -0.00000
385 4.3965 -0.00000
386 4.5631 -0.00000
387 4.5984 -0.00000
388 4.6292 -0.00000
389 4.6511 -0.00000
390 4.6668 -0.00000
391 4.7227 -0.00000
392 4.7583 -0.00000
393 4.7961 -0.00000
394 4.8193 -0.00000
395 4.8661 -0.00000
396 4.9354 0.00000
397 4.9552 0.00000
398 4.9826 0.00000
399 5.0053 0.00000
400 5.0268 0.00000
401 5.0408 0.00000
402 5.0874 0.00000
403 5.1032 0.00000
404 5.1342 0.00000
405 5.2174 0.00000
406 5.2405 0.00000
407 5.3640 0.00000
408 5.4129 0.00000
409 5.4601 0.00000
410 5.5270 0.00000
411 5.6000 0.00000
412 5.6603 0.00000
413 5.7000 0.00000
414 5.7952 0.00000
415 5.8721 0.00000
416 5.9387 0.00000
417 5.9813 0.00000
418 6.0790 0.00000
419 6.1450 0.00000
420 6.1662 0.00000
421 6.2103 0.00000
422 6.2721 0.00000
423 6.3209 0.00000
424 6.3555 0.00000
425 6.3623 0.00000
426 6.4264 0.00000
427 6.5078 0.00000
428 6.5556 0.00000
429 6.5904 0.00000
430 6.6665 0.00000
431 6.6984 0.00000
432 6.7139 0.00000
433 6.7277 0.00000
434 6.7730 0.00000
435 6.7882 0.00000
436 6.8468 0.00000
437 6.8792 0.00000
438 6.9109 0.00000
439 6.9303 0.00000
440 6.9935 0.00000
441 6.9988 0.00000
442 7.0303 0.00000
443 7.0738 0.00000
444 7.1293 0.00000
445 7.1392 0.00000
446 7.1726 0.00000
447 7.1905 0.00000
448 7.2213 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.120 -4.354 -0.452 -0.029 -0.312 -0.105 -0.003 -0.070
-4.354 2.231 0.286 0.051 0.240 0.067 0.002 0.045
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.312 0.240 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3741.44572 110.93766 -2964.83695 -200.35573 2267.84645 1116.68458
Hartree 6038.35646 9688.10809 6537.60076 -320.60288 1159.81204 204.45797
E(xc) -2772.25492 -2774.32931 -2772.07616 0.97798 5.80389 4.88842
Local -10925.35595-18522.56119-12262.00220 547.50909 -3356.22538 -1241.78451
n-local -1259.94785 -1258.44363 -1257.61698 -8.15606 0.01172 -5.20794
augment 137.09537 139.35776 140.83168 -0.36408 2.27248 0.26690
Kinetic 11607.42401 11703.94798 11662.70333 -16.82615 -81.15565 -74.92731
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3142168 -17.1682573 -19.5821303 2.1821684 -1.6344394 4.3781113
in kB -13.2486100 -11.1968652 -12.7711549 1.4231756 -1.0659555 2.8553348
external PRESSURE = -12.4055434 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 -.131E+02 -.765E+02 0.516E+02 0.142E+02 0.788E+02 -.355E+01 -.114E+01 -.226E+01 -.137E-02 -.152E-02 0.144E-02
-.555E+02 0.704E+02 -.959E+02 0.560E+02 -.710E+02 0.965E+02 -.526E+00 0.651E+00 -.590E+00 -.866E-04 0.349E-03 0.963E-03
-.519E+02 -.253E+02 -.187E+02 0.525E+02 0.263E+02 0.185E+02 -.608E+00 -.106E+01 0.207E+00 0.116E-03 -.282E-03 -.145E-03
-.291E+02 -.309E+01 -.330E+01 0.326E+02 0.391E+01 0.595E+01 -.354E+01 -.838E+00 -.264E+01 0.121E-02 -.123E-02 0.569E-03
-.548E+02 -.763E+02 -.416E+01 0.549E+02 0.797E+02 0.249E+01 -.177E+00 -.339E+01 0.167E+01 0.331E-04 -.564E-03 -.216E-04
-.598E+02 -.782E+01 0.252E+01 0.592E+02 0.830E+01 -.366E+01 0.535E+00 -.480E+00 0.114E+01 -.684E-03 -.334E-03 0.425E-03
-.401E+02 0.109E+03 -.431E+02 0.396E+02 -.110E+03 0.429E+02 0.453E+00 0.109E+01 0.274E+00 -.111E-02 0.151E-03 0.489E-03
-.358E+02 0.149E+03 -.125E+03 0.355E+02 -.152E+03 0.126E+03 0.254E+00 0.295E+01 -.119E+01 -.621E-03 0.964E-03 0.405E-03
-.102E+02 0.697E+02 0.263E+02 0.765E+01 -.705E+02 -.298E+02 0.252E+01 0.787E+00 0.346E+01 -.102E-02 0.952E-03 0.846E-03
-.450E+02 0.226E+02 0.219E+02 0.421E+02 -.245E+02 -.247E+02 0.289E+01 0.195E+01 0.286E+01 -.324E-03 0.411E-03 0.135E-02
-.335E+02 0.228E+02 0.819E+01 0.348E+02 -.203E+02 -.264E+01 -.131E+01 -.251E+01 -.555E+01 -.642E-03 0.900E-03 0.527E-03
-.979E+02 -.437E+02 0.117E+03 0.994E+02 0.444E+02 -.118E+03 -.151E+01 -.675E+00 0.129E+01 -.940E-03 0.148E-03 0.896E-03
-.619E+02 -.901E+02 0.925E+02 0.639E+02 0.915E+02 -.932E+02 -.196E+01 -.144E+01 0.611E+00 -.633E-03 -.243E-03 0.128E-03
0.358E+02 -.355E+01 0.101E+03 -.359E+02 0.324E+00 -.108E+03 0.117E+00 0.323E+01 0.674E+01 -.282E-03 -.376E-03 -.169E-02
0.147E+03 0.609E+02 -.543E+01 -.149E+03 -.615E+02 0.649E+01 0.134E+01 0.604E+00 -.107E+01 -.156E-03 0.448E-03 -.511E-03
0.129E+03 0.997E+02 0.393E+01 -.130E+03 -.101E+03 -.390E+01 0.147E+01 0.900E+00 -.273E-01 -.667E-05 0.123E-02 -.204E-03
-.133E+02 -.724E+02 0.713E+02 0.169E+02 0.790E+02 -.696E+02 -.362E+01 -.655E+01 -.169E+01 -.101E-03 0.164E-02 -.438E-03
-.104E+03 0.102E+02 0.628E+02 0.106E+03 -.118E+02 -.631E+02 -.195E+01 0.160E+01 0.257E+00 -.588E-03 0.140E-03 -.494E-03
-.140E+03 -.165E+02 0.234E+02 0.143E+03 0.161E+02 -.238E+02 -.226E+01 0.411E+00 0.330E+00 -.896E-03 -.591E-03 -.203E-03
-.259E+02 -.258E+01 0.364E+02 0.234E+02 -.277E+01 -.396E+02 0.254E+01 0.536E+01 0.315E+01 -.139E-02 -.867E-03 -.407E-03
0.631E+02 -.842E+02 0.126E+02 -.645E+02 0.851E+02 -.119E+02 0.145E+01 -.830E+00 -.721E+00 -.733E-03 -.544E-03 -.594E-03
0.924E+02 -.605E+02 0.642E+02 -.944E+02 0.606E+02 -.643E+02 0.200E+01 -.456E-01 0.460E-01 -.293E-03 0.304E-03 -.416E-03
-.346E+02 -.164E+02 -.264E+02 0.355E+02 0.199E+02 0.287E+02 -.924E+00 -.352E+01 -.233E+01 -.921E-03 0.183E-02 0.530E-03
-.431E+02 0.293E+02 -.467E+02 0.440E+02 -.292E+02 0.477E+02 -.961E+00 -.267E-01 -.913E+00 -.206E-03 0.590E-03 0.460E-03
0.351E+02 -.470E+02 -.113E+02 -.355E+02 0.481E+02 0.116E+02 0.465E+00 -.110E+01 -.342E+00 0.594E-03 0.466E-03 0.260E-03
-.288E+02 -.311E+02 -.226E+02 0.303E+02 0.341E+02 0.256E+02 -.158E+01 -.297E+01 -.297E+01 -.144E-02 0.102E-02 -.417E-03
0.107E+03 -.650E+02 -.271E+01 -.109E+03 0.668E+02 0.144E+01 0.232E+01 -.179E+01 0.128E+01 0.113E-02 -.530E-03 -.122E-02
0.989E+02 -.196E+02 -.288E+02 -.998E+02 0.196E+02 0.280E+02 0.908E+00 -.775E-02 0.759E+00 0.127E-02 -.720E-03 -.179E-02
0.292E+02 0.530E+02 -.656E+02 -.288E+02 -.543E+02 0.655E+02 -.374E+00 0.125E+01 0.128E+00 0.972E-03 -.872E-03 -.779E-03
-.475E+02 0.838E+02 -.774E+02 0.500E+02 -.860E+02 0.791E+02 -.248E+01 0.214E+01 -.168E+01 -.197E-03 0.456E-03 -.295E-05
0.830E+02 0.262E+02 -.407E+02 -.851E+02 -.292E+02 0.383E+02 0.205E+01 0.299E+01 0.248E+01 0.348E-02 -.226E-02 0.103E-02
0.659E+02 0.178E+02 -.494E+02 -.671E+02 -.216E+02 0.476E+02 0.128E+01 0.372E+01 0.173E+01 0.199E-02 -.216E-02 -.223E-02
0.790E+02 -.558E+02 -.583E+02 -.748E+02 0.613E+02 0.591E+02 -.418E+01 -.549E+01 -.858E+00 0.143E-02 -.620E-03 -.813E-03
0.269E+02 0.599E+02 -.142E+03 -.265E+02 -.613E+02 0.144E+03 -.400E+00 0.133E+01 -.251E+01 0.899E-03 -.122E-02 0.158E-03
-.400E+02 0.548E+02 -.125E+03 0.411E+02 -.552E+02 0.127E+03 -.108E+01 0.478E+00 -.148E+01 0.356E-03 -.102E-02 0.657E-04
0.711E+02 0.118E+02 -.278E+01 -.765E+02 -.165E+02 0.255E+01 0.541E+01 0.467E+01 0.228E+00 0.269E-03 -.671E-03 -.763E-03
0.117E+03 -.868E+02 0.780E+02 -.117E+03 0.894E+02 -.801E+02 0.608E+00 -.260E+01 0.215E+01 0.168E-03 -.779E-03 -.173E-02
0.135E+03 -.807E+02 0.661E+02 -.136E+03 0.817E+02 -.681E+02 0.107E+01 -.975E+00 0.206E+01 0.118E-02 -.383E-03 -.167E-02
-.421E+02 -.848E+01 -.549E+02 0.438E+02 0.107E+02 0.613E+02 -.169E+01 -.221E+01 -.640E+01 0.473E-03 -.886E-03 0.811E-04
-.163E+03 0.312E+01 0.279E+01 0.165E+03 -.376E+01 -.395E+01 -.202E+01 0.632E+00 0.115E+01 0.537E-03 -.923E-03 0.583E-03
-.189E+03 -.178E+02 -.245E+02 0.191E+03 0.175E+02 0.246E+02 -.219E+01 0.385E+00 -.115E+00 0.797E-03 -.102E-02 0.380E-03
-.770E+02 -.296E+02 0.194E+02 0.763E+02 0.286E+02 -.259E+02 0.698E+00 0.995E+00 0.652E+01 0.952E-03 -.819E-03 -.233E-04
0.807E+02 -.508E+02 -.402E+02 -.821E+02 0.513E+02 0.409E+02 0.141E+01 -.495E+00 -.659E+00 0.208E-04 -.682E-03 0.754E-04
0.130E+03 -.103E+02 -.152E+02 -.132E+03 0.106E+02 0.149E+02 0.213E+01 -.263E+00 0.300E+00 0.181E-03 -.627E-03 0.156E-03
-.293E+02 -.794E+01 -.353E+02 0.291E+02 0.992E+01 0.392E+02 0.242E+00 -.198E+01 -.387E+01 0.325E-03 -.550E-03 0.136E-02
0.485E+02 0.301E+02 0.855E+01 -.494E+02 -.304E+02 -.757E+01 0.838E+00 0.301E+00 -.981E+00 0.116E-02 -.575E-03 0.137E-02
-.521E+02 -.605E+02 0.582E+02 0.527E+02 0.615E+02 -.578E+02 -.627E+00 -.975E+00 -.483E+00 0.163E-02 -.669E-03 0.162E-02
-.404E+02 -.480E+02 0.123E+02 0.397E+02 0.486E+02 -.821E+01 0.754E+00 -.687E+00 -.410E+01 0.244E-02 0.376E-03 0.101E-02
-.103E+03 -.786E+02 0.989E+02 0.105E+03 0.804E+02 -.990E+02 -.243E+01 -.185E+01 0.124E+00 0.113E-02 -.118E-02 0.218E-03
-.197E+02 -.176E+02 0.920E+02 0.205E+02 0.175E+02 -.926E+02 -.783E+00 0.642E-01 0.617E+00 0.116E-02 -.139E-02 -.796E-03
0.114E+03 0.454E+02 0.794E+02 -.114E+03 -.461E+02 -.797E+02 0.883E+00 0.699E+00 0.308E+00 0.123E-02 -.922E-03 -.556E-03
0.139E+03 0.833E+02 0.269E+02 -.141E+03 -.856E+02 -.267E+02 0.259E+01 0.224E+01 -.260E+00 0.857E-03 -.737E-03 0.673E-03
0.744E+02 0.296E+02 0.627E+02 -.732E+02 -.308E+02 -.662E+02 -.122E+01 0.117E+01 0.359E+01 -.840E-03 -.126E-02 -.147E-02
-.179E+02 -.448E+02 0.122E+02 0.169E+02 0.482E+02 -.167E+02 0.991E+00 -.338E+01 0.453E+01 0.822E-03 -.126E-02 -.183E-02
0.375E+02 -.163E+02 -.690E+02 -.392E+02 0.180E+02 0.747E+02 0.170E+01 -.175E+01 -.573E+01 -.648E-03 0.826E-03 0.188E-03
0.161E+03 0.212E+02 0.524E+01 -.164E+03 -.219E+02 -.677E+01 0.242E+01 0.741E+00 0.154E+01 -.101E-02 0.110E-02 0.110E-03
0.157E+03 0.158E+02 -.277E+02 -.159E+03 -.164E+02 0.274E+02 0.152E+01 0.619E+00 0.263E+00 -.744E-03 0.117E-02 -.958E-03
-.151E+02 -.380E+02 -.257E+02 0.169E+02 0.362E+02 0.184E+02 -.175E+01 0.179E+01 0.728E+01 -.243E-03 0.774E-03 -.277E-02
-.151E+03 -.864E+02 -.125E+03 0.153E+03 0.871E+02 0.126E+03 -.171E+01 -.703E+00 -.880E+00 0.154E-03 0.977E-03 -.548E-03
-.145E+03 -.395E+02 -.996E+02 0.147E+03 0.392E+02 0.999E+02 -.228E+01 0.265E+00 -.361E+00 -.127E-03 0.765E-03 0.139E-04
0.298E+01 -.251E+02 -.156E+02 -.900E+01 0.285E+02 0.180E+02 0.602E+01 -.343E+01 -.242E+01 -.234E-02 0.194E-02 0.666E-03
0.371E+02 -.371E+02 0.105E+03 -.375E+02 0.376E+02 -.107E+03 0.468E+00 -.555E+00 0.262E+01 -.973E-03 0.992E-03 -.436E-03
0.972E+02 -.620E+02 0.128E+03 -.981E+02 0.630E+02 -.129E+03 0.894E+00 -.929E+00 0.109E+01 0.164E-03 0.340E-03 -.321E-03
0.311E+02 0.406E+02 0.475E+02 -.274E+02 -.445E+02 -.506E+02 -.364E+01 0.388E+01 0.303E+01 0.455E-03 0.920E-03 -.278E-03
-.169E+02 0.504E+02 -.115E+03 0.169E+02 -.502E+02 0.116E+03 0.280E-01 -.198E+00 -.925E+00 0.844E-04 0.102E-02 0.209E-03
-.758E+02 0.542E+02 -.953E+02 0.768E+02 -.550E+02 0.964E+02 -.994E+00 0.795E+00 -.113E+01 -.241E-03 0.101E-02 0.673E-03
0.564E+02 -.144E+01 0.399E+02 -.581E+02 0.410E+01 -.371E+02 0.167E+01 -.269E+01 -.281E+01 0.417E-03 0.134E-02 0.130E-02
0.829E+02 0.517E+02 0.435E+02 -.840E+02 -.522E+02 -.431E+02 0.112E+01 0.575E+00 -.404E+00 0.995E-04 0.935E-03 0.112E-02
-.301E+02 -.228E+02 0.197E+02 0.303E+02 0.237E+02 -.190E+02 -.135E+00 -.959E+00 -.681E+00 0.633E-03 0.237E-03 0.286E-03
0.394E+02 -.997E+01 0.199E+02 -.418E+02 0.117E+02 -.168E+02 0.245E+01 -.175E+01 -.308E+01 0.202E-02 0.146E-02 0.502E-03
-.117E+03 -.447E+02 -.474E+01 0.120E+03 0.468E+02 0.468E+01 -.267E+01 -.212E+01 0.667E-01 0.415E-03 -.410E-03 -.115E-02
-.797E+02 0.188E+02 -.189E+02 0.808E+02 -.185E+02 0.186E+02 -.108E+01 -.276E+00 0.359E+00 -.185E-03 -.464E-04 -.165E-02
0.579E+02 0.927E+02 0.400E+00 -.585E+02 -.935E+02 -.113E+01 0.548E+00 0.765E+00 0.741E+00 -.183E-03 -.239E-03 -.163E-02
0.139E+03 0.971E+02 0.388E+02 -.141E+03 -.989E+02 -.390E+02 0.241E+01 0.177E+01 0.190E+00 0.306E-03 0.358E-03 -.270E-03
-.729E+01 0.753E+02 0.311E+01 0.976E+01 -.775E+02 -.580E+01 -.247E+01 0.224E+01 0.270E+01 -.405E-02 -.880E-03 -.716E-03
-.530E+02 0.454E+02 -.431E+02 0.542E+02 -.482E+02 0.401E+02 -.119E+01 0.289E+01 0.294E+01 -.217E-02 -.161E-02 -.282E-02
-.188E+02 0.117E+01 -.746E+02 0.158E+02 0.415E+01 0.767E+02 0.300E+01 -.534E+01 -.210E+01 -.185E-02 0.539E-03 -.136E-02
0.770E+02 0.657E+02 0.536E+02 -.788E+02 -.673E+02 -.551E+02 0.177E+01 0.164E+01 0.148E+01 -.377E-05 0.652E-03 -.137E-02
0.718E+02 0.627E+02 0.152E+02 -.738E+02 -.635E+02 -.155E+02 0.208E+01 0.832E+00 0.330E+00 0.756E-03 -.245E-03 -.175E-02
-.749E+02 0.331E+02 -.639E+02 0.782E+02 -.397E+02 0.625E+02 -.330E+01 0.657E+01 0.136E+01 0.345E-04 -.990E-03 -.156E-02
-.144E+03 -.663E+02 -.144E+03 0.146E+03 0.675E+02 0.145E+03 -.169E+01 -.119E+01 -.877E+00 -.665E-03 0.215E-03 -.961E-03
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.148E+03 -.257E+01 -.123E+00 -.148E+01 -.970E-03 0.445E-04 -.104E-02
-.476E+02 -.555E+02 0.335E+02 0.447E+02 0.554E+02 -.374E+02 0.300E+01 0.107E+00 0.389E+01 0.191E-02 -.855E-03 -.132E-02
0.105E+01 -.711E+02 -.456E+02 -.379E+00 0.723E+02 0.476E+02 -.652E+00 -.120E+01 -.198E+01 -.604E-03 -.785E-03 -.986E-03
0.118E+03 0.211E+01 0.137E+02 -.120E+03 -.321E+01 -.129E+02 0.201E+01 0.110E+01 -.762E+00 -.466E-03 0.352E-03 -.127E-02
-.213E+02 0.851E+01 0.832E+02 0.250E+02 -.120E+02 -.796E+02 -.368E+01 0.350E+01 -.362E+01 -.133E-03 0.206E-04 -.811E-03
-.845E+02 -.705E+02 0.157E+03 0.861E+02 0.712E+02 -.158E+03 -.160E+01 -.593E+00 0.140E+01 0.618E-03 -.589E-03 -.544E-03
-.136E+03 -.559E+02 0.693E+02 0.139E+03 0.557E+02 -.694E+02 -.317E+01 0.166E+00 0.120E+00 0.137E-02 -.728E-03 -.186E-02
0.409E+02 -.240E+02 0.554E+02 -.415E+02 0.284E+02 -.579E+02 0.594E+00 -.441E+01 0.249E+01 0.934E-03 0.187E-02 -.137E-02
0.100E+02 -.262E+02 -.196E+02 -.107E+02 0.277E+02 0.196E+02 0.708E+00 -.151E+01 0.449E-01 -.139E-03 0.581E-03 0.183E-05
-.760E+02 0.733E+01 0.111E+03 0.761E+02 -.645E+01 -.112E+03 -.692E-01 -.885E+00 0.138E+01 -.325E-03 0.196E-03 0.214E-03
-.160E+02 -.260E+02 0.958E+02 0.137E+02 0.300E+02 -.974E+02 0.232E+01 -.401E+01 0.157E+01 0.154E-03 0.409E-03 -.788E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.895E+00 0.600E+00 0.296E+01 -.543E-03 -.579E-03 0.519E-03
-.104E+03 0.534E+02 0.797E+02 0.104E+03 -.541E+02 -.804E+02 -.518E+00 0.729E+00 0.724E+00 -.761E-03 -.152E-02 0.962E-03
-.438E+02 -.323E+01 -.802E+02 0.440E+02 0.291E+01 0.810E+02 -.199E+00 0.336E+00 -.831E+00 -.112E-02 -.139E-02 0.589E-03
0.246E+02 -.377E+02 -.136E+03 -.262E+02 0.386E+02 0.138E+03 0.161E+01 -.883E+00 -.267E+01 -.458E-03 -.332E-03 -.442E-03
-.176E+02 0.205E+02 -.453E+02 0.198E+02 -.241E+02 0.464E+02 -.225E+01 0.362E+01 -.111E+01 -.249E-02 -.163E-03 0.160E-02
-.273E+02 0.707E+02 0.362E+02 0.299E+02 -.738E+02 -.338E+02 -.250E+01 0.304E+01 -.234E+01 -.863E-03 -.111E-02 0.220E-02
0.401E+02 -.333E+02 0.618E+02 -.432E+02 0.382E+02 -.641E+02 0.315E+01 -.490E+01 0.234E+01 -.131E-02 -.545E-03 0.119E-02
0.657E+02 0.831E+02 0.156E+03 -.663E+02 -.847E+02 -.157E+03 0.600E+00 0.163E+01 0.111E+01 -.103E-02 0.965E-04 0.124E-02
0.833E+02 0.479E+02 0.161E+03 -.843E+02 -.487E+02 -.162E+03 0.994E+00 0.845E+00 0.172E+01 -.955E-03 0.922E-03 0.836E-03
0.182E+02 0.142E+02 0.304E+02 -.139E+02 -.197E+02 -.290E+02 -.432E+01 0.550E+01 -.133E+01 -.953E-03 0.214E-03 -.210E-03
-.906E+01 -.110E+03 -.659E+02 0.936E+01 0.112E+03 0.671E+02 -.298E+00 -.190E+01 -.126E+01 -.125E-02 -.542E-03 -.693E-03
-.453E+02 -.959E+02 -.717E+02 0.462E+02 0.965E+02 0.730E+02 -.912E+00 -.689E+00 -.135E+01 -.123E-02 -.916E-03 0.273E-04
0.632E+02 -.351E+01 0.323E+02 -.672E+02 0.543E+01 -.388E+02 0.406E+01 -.192E+01 0.649E+01 0.242E-03 -.375E-03 -.276E-03
0.113E+03 -.476E+02 -.871E+02 -.114E+03 0.486E+02 0.890E+02 0.186E+01 -.987E+00 -.189E+01 0.154E-02 -.954E-03 -.308E-03
0.109E+03 -.736E+02 -.420E+02 -.110E+03 0.743E+02 0.417E+02 0.988E+00 -.696E+00 0.321E+00 0.136E-02 -.673E-03 -.292E-03
0.458E+02 -.437E+02 0.306E+02 -.470E+02 0.446E+02 -.323E+02 0.127E+01 -.834E+00 0.174E+01 0.702E-03 -.650E-03 0.297E-03
-.275E+02 0.443E+02 0.590E+02 0.272E+02 -.441E+02 -.601E+02 0.314E+00 -.217E+00 0.110E+01 -.242E-03 -.151E-03 0.105E-02
-.617E+02 0.711E+02 0.542E+02 0.628E+02 -.715E+02 -.554E+02 -.106E+01 0.447E+00 0.123E+01 -.987E-03 0.271E-03 0.122E-02
0.109E+03 0.542E+01 0.638E+02 -.114E+03 -.524E+01 -.653E+02 0.493E+01 -.180E+00 0.150E+01 -.262E-03 0.162E-04 0.138E-03
-.131E+03 0.352E+02 -.887E+01 0.139E+03 -.364E+02 0.780E+01 -.832E+01 0.116E+01 0.108E+01 -.931E-03 0.995E-03 0.205E-02
-.403E+02 0.384E+02 0.498E+02 0.420E+02 -.400E+02 -.528E+02 -.173E+01 0.160E+01 0.306E+01 -.935E-03 -.285E-03 0.603E-03
0.825E+02 -.718E+02 -.120E+03 -.835E+02 0.743E+02 0.125E+03 0.105E+01 -.247E+01 -.474E+01 0.173E-02 -.185E-02 -.179E-02
-.972E+02 -.139E+02 0.726E+02 0.101E+03 0.129E+02 -.750E+02 -.356E+01 0.106E+01 0.236E+01 0.154E-02 -.636E-03 0.108E-02
0.705E+02 0.138E+01 -.742E+02 -.689E+02 -.278E+01 0.762E+02 -.163E+01 0.140E+01 -.198E+01 0.545E-03 -.346E-03 -.153E-02
0.311E+02 0.621E+02 0.117E+03 -.328E+02 -.638E+02 -.120E+03 0.169E+01 0.169E+01 0.360E+01 0.146E-02 0.170E-02 0.489E-03
-.227E+00 0.220E+02 -.136E+03 0.598E+00 -.225E+02 0.141E+03 -.361E+00 0.497E+00 -.544E+01 -.158E-02 0.923E-03 -.177E-02
0.887E+01 0.882E+02 0.825E+02 -.117E+02 -.949E+02 -.847E+02 0.283E+01 0.668E+01 0.228E+01 -.192E-03 0.121E-02 -.521E-03
0.652E+02 -.290E+02 0.679E+02 -.662E+02 0.297E+02 -.696E+02 0.104E+01 -.683E+00 0.175E+01 -.246E-02 -.573E-03 0.169E-02
0.134E+03 0.927E+01 0.201E+02 -.158E+03 -.245E+02 0.101E+02 0.245E+02 0.152E+02 -.301E+02 -.989E-03 0.542E-03 -.162E-02
0.652E+02 0.173E+03 -.169E+03 -.849E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.303E-02 -.104E-03 0.172E-02
0.706E+02 -.186E+03 0.238E+03 -.809E+02 0.227E+03 -.273E+03 0.102E+02 -.413E+02 0.350E+02 0.186E-02 -.210E-02 -.133E-02
-.281E+02 0.286E+03 -.142E+03 0.371E+02 -.329E+03 0.176E+03 -.900E+01 0.434E+02 -.344E+02 -.272E-02 0.145E-02 0.144E-02
-.169E+03 -.277E+03 0.215E+02 0.183E+03 0.331E+03 -.289E+02 -.139E+02 -.534E+02 0.745E+01 -.458E-03 0.996E-03 0.196E-02
-.644E+02 -.239E+02 0.106E+03 0.845E+02 0.361E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 0.679E-03 -.810E-03 -.568E-03
-.107E+03 0.247E+03 -.118E+03 0.135E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.192E-02 0.130E-02 0.214E-03
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.809E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 -.330E-02 0.494E-03 -.485E-03
-.117E+03 0.833E+02 -.249E+03 0.159E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 0.255E-02 -.103E-02 -.416E-03
0.182E+03 -.205E+03 -.980E+02 -.214E+03 0.249E+03 0.888E+02 0.327E+02 -.442E+02 0.919E+01 0.341E-02 -.149E-02 -.450E-02
-.156E+03 -.253E+02 -.143E+03 0.187E+03 0.177E+02 0.171E+03 -.312E+02 0.765E+01 -.279E+02 -.132E-03 0.201E-02 -.362E-04
-.211E+02 0.216E+03 0.108E+02 -.572E+01 -.262E+03 -.209E+02 0.269E+02 0.460E+02 0.100E+02 -.560E-03 -.186E-03 0.772E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.303E-02 -.476E-04 0.150E-02
0.347E+03 0.131E+03 0.885E+01 -.397E+03 -.151E+03 0.814E+00 0.501E+02 0.199E+02 -.967E+01 -.147E-02 -.791E-03 -.143E-02
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.303E+03 -.316E+02 -.356E+01 -.408E+02 0.328E-02 -.334E-02 0.164E-02
-.212E+03 -.567E+02 -.194E+03 0.233E+03 0.828E+02 0.219E+03 -.209E+02 -.261E+02 -.251E+02 0.104E-02 -.159E-02 -.184E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.335E+02 0.443E+02 0.133E+02 -.127E-02 -.909E-03 0.157E-02
-.112E+03 -.674E+02 0.193E+03 0.156E+03 0.928E+02 -.213E+03 -.441E+02 -.254E+02 0.198E+02 0.120E-02 -.436E-03 0.218E-02
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.659E+01 0.505E+02 0.188E+02 -.924E+01 -.399E-02 -.466E-03 -.753E-03
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 -.265E-02 -.163E-03 -.429E-02
0.113E+03 -.965E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.841E+01 -.276E+02 -.331E+02 -.581E-03 -.501E-03 -.161E-02
0.220E+03 0.546E+02 -.135E+03 -.245E+03 -.652E+02 0.181E+03 0.255E+02 0.106E+02 -.454E+02 0.303E-02 0.287E-02 -.550E-03
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.105E-03 0.253E-04 0.967E-04
0.891E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.282E-02 -.176E-02 0.124E-03
-.122E+02 0.817E+02 0.273E+03 0.194E+02 -.811E+02 -.329E+03 -.720E+01 -.582E+00 0.558E+02 0.424E-03 -.116E-02 0.462E-03
-.106E+02 -.424E+02 0.245E+01 0.109E+02 0.479E+02 -.473E+01 -.217E+00 -.554E+01 0.228E+01 0.523E-04 -.172E-04 -.157E-03
-.437E+01 0.565E+02 -.476E+02 0.385E+01 -.619E+02 0.501E+02 0.523E+00 0.535E+01 -.244E+01 -.113E-03 0.343E-03 -.540E-04
-.424E+02 -.144E+02 0.543E+02 0.458E+02 0.158E+02 -.589E+02 -.339E+01 -.148E+01 0.455E+01 -.134E-03 0.783E-04 0.314E-03
-.246E+02 -.427E+02 0.188E+02 0.284E+02 0.470E+02 -.184E+02 -.384E+01 -.439E+01 -.457E+00 -.211E-03 -.910E-04 0.125E-03
0.609E+02 0.207E+02 -.199E+02 -.645E+02 -.218E+02 0.242E+02 0.361E+01 0.113E+01 -.436E+01 -.445E-04 -.376E-04 -.704E-04
0.566E+02 0.469E+02 -.290E+01 -.605E+02 -.512E+02 0.234E+01 0.394E+01 0.426E+01 0.572E+00 0.271E-04 0.163E-03 -.600E-04
-.350E+02 0.260E+02 0.196E+02 0.386E+02 -.304E+02 -.214E+02 -.359E+01 0.432E+01 0.181E+01 0.724E-04 -.182E-03 -.185E-03
-.641E+02 -.490E+01 -.116E+01 0.699E+02 0.509E+01 0.170E+01 -.585E+01 -.191E+00 -.534E+00 -.112E-03 -.211E-03 -.126E-03
0.292E+02 -.354E+02 -.113E+02 -.325E+02 0.396E+02 0.136E+02 0.334E+01 -.423E+01 -.226E+01 -.853E-04 -.106E-03 -.257E-03
0.442E+02 0.721E+00 0.176E+02 -.500E+02 -.152E+01 -.176E+02 0.578E+01 0.801E+00 0.240E-01 -.857E-05 0.117E-04 -.559E-04
0.400E+02 -.230E+02 0.234E+01 -.442E+02 0.264E+02 -.488E+01 0.415E+01 -.336E+01 0.254E+01 0.154E-03 -.215E-03 -.290E-03
-.239E+02 0.314E+02 -.248E+02 0.282E+02 -.347E+02 0.274E+02 -.427E+01 0.330E+01 -.250E+01 -.137E-03 0.316E-03 -.512E-04
-.247E+01 0.382E+02 -.614E+02 0.259E+01 -.427E+02 0.654E+02 -.124E+00 0.450E+01 -.397E+01 0.161E-03 -.402E-03 0.501E-04
-.432E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.408E+01 0.258E+00 -.415E+01 0.920E-04 -.196E-03 -.790E-05
0.325E+02 -.253E+02 0.334E+02 -.328E+02 0.300E+02 -.371E+02 0.272E+00 -.470E+01 0.371E+01 -.602E-04 -.155E-03 -.319E-03
0.408E+02 -.274E+02 0.350E+02 -.451E+02 0.280E+02 -.389E+02 0.438E+01 -.597E+00 0.392E+01 0.278E-03 -.135E-03 -.219E-03
-.562E+02 0.215E+01 0.157E+02 0.605E+02 -.352E+01 -.194E+02 -.432E+01 0.137E+01 0.370E+01 0.194E-03 -.975E-04 0.119E-03
-.713E+02 -.912E+01 -.119E+02 0.769E+02 0.932E+01 0.135E+02 -.561E+01 -.204E+00 -.166E+01 0.200E-03 -.156E-03 0.236E-03
0.456E+02 -.286E+02 -.236E+02 -.499E+02 0.302E+02 0.272E+02 0.431E+01 -.156E+01 -.358E+01 -.144E-03 -.116E-03 0.171E-03
0.752E+02 -.225E+01 0.939E+01 -.808E+02 0.188E+01 -.111E+02 0.559E+01 0.376E+00 0.167E+01 -.343E-04 -.606E-04 0.584E-04
-.522E+02 -.367E+02 0.301E+02 0.569E+02 0.403E+02 -.304E+02 -.469E+01 -.361E+01 0.260E+00 0.109E-03 -.179E-03 -.136E-04
0.487E+02 0.326E+02 -.591E+01 -.534E+02 -.362E+02 0.613E+01 0.470E+01 0.359E+01 -.219E+00 0.559E-05 -.207E-03 0.112E-03
0.658E+02 0.178E+02 0.129E+02 -.699E+02 -.199E+02 -.166E+02 0.415E+01 0.219E+01 0.376E+01 -.258E-03 0.112E-03 -.659E-04
0.656E+02 0.126E+02 -.854E+01 -.711E+02 -.129E+02 0.101E+02 0.555E+01 0.254E+00 -.154E+01 -.164E-03 0.223E-03 -.369E-04
-.622E+02 -.321E+02 -.496E+02 0.662E+02 0.338E+02 0.535E+02 -.401E+01 -.166E+01 -.385E+01 0.305E-03 0.191E-03 -.109E-04
-.712E+02 -.834E+01 -.316E+02 0.769E+02 0.809E+01 0.303E+02 -.576E+01 0.252E+00 0.132E+01 0.205E-03 0.356E-04 -.136E-03
0.117E+02 -.702E+01 0.424E+02 -.109E+02 0.733E+01 -.483E+02 -.753E+00 -.305E+00 0.589E+01 0.129E-04 0.241E-03 -.202E-03
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.366E+02 -.505E+02 0.384E+01 -.281E+01 0.333E+01 0.223E-03 -.751E-04 -.170E-04
-.180E+01 0.147E+02 -.596E+02 0.134E+01 -.144E+02 0.653E+02 0.466E+00 -.219E+00 -.569E+01 0.317E-04 0.247E-03 0.146E-03
-.375E+02 0.288E+02 -.385E+02 0.414E+02 -.315E+02 0.417E+02 -.398E+01 0.265E+01 -.320E+01 0.678E-04 0.152E-03 0.246E-03
-.406E+02 -.254E+02 -.975E+01 0.453E+02 0.290E+02 0.985E+01 -.473E+01 -.360E+01 -.102E+00 0.236E-03 -.767E-04 -.325E-03
0.557E+02 0.324E+02 0.184E+02 -.605E+02 -.357E+02 -.185E+02 0.485E+01 0.339E+01 0.123E+00 0.134E-03 0.208E-03 0.461E-04
0.414E+02 0.313E+02 0.386E+02 -.446E+02 -.358E+02 -.410E+02 0.321E+01 0.447E+01 0.242E+01 0.264E-03 0.128E-03 -.164E-03
0.479E+02 0.297E+02 0.114E+02 -.537E+02 -.297E+02 -.122E+02 0.588E+01 0.482E-01 0.830E+00 0.411E-03 0.868E-04 -.290E-03
-.455E+02 -.333E+02 -.477E+02 0.483E+02 0.376E+02 0.505E+02 -.280E+01 -.427E+01 -.279E+01 0.200E-03 0.135E-03 0.806E-05
-.680E+02 -.699E+01 -.524E+02 0.737E+02 0.634E+01 0.540E+02 -.575E+01 0.649E+00 -.156E+01 -.307E-04 0.149E-03 0.661E-04
0.622E+01 -.261E+02 -.576E+02 -.791E+01 0.278E+02 0.627E+02 0.170E+01 -.166E+01 -.517E+01 -.385E-03 0.218E-03 0.243E-03
0.734E+02 0.116E+02 -.591E-01 -.791E+02 -.124E+02 0.120E+01 0.572E+01 0.802E+00 -.114E+01 -.158E-03 0.818E-04 -.130E-03
-.340E+02 -.271E+02 0.653E+02 0.355E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.514E+01 0.132E-03 0.186E-04 -.230E-03
-.416E+02 -.184E+02 0.144E+02 0.473E+02 0.194E+02 -.154E+02 -.576E+01 -.109E+01 0.994E+00 0.514E-04 -.217E-03 -.201E-03
-.408E+02 0.216E+02 0.633E+02 0.432E+02 -.229E+02 -.686E+02 -.234E+01 0.134E+01 0.525E+01 0.216E-04 -.122E-03 0.126E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 0.107E-04 -.444E-04 -.337E-03
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.549E+02 -.579E+02 0.642E-01 0.503E+01 0.301E+01 -.253E-03 -.551E-04 0.164E-03
0.380E+02 0.217E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.638E+00 0.463E+01 -.181E-03 0.241E-03 0.170E-03
-.243E+00 -.462E+02 -.371E+02 0.139E+00 0.512E+02 0.401E+02 0.102E+00 -.507E+01 -.294E+01 -.214E-03 -.159E-03 -.124E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.508E+00 -.476E+01 -.191E-03 -.237E-03 0.712E-04
0.381E+02 -.159E+02 -.447E+02 -.401E+02 0.172E+02 0.500E+02 0.208E+01 -.136E+01 -.534E+01 0.233E-04 -.134E-03 -.126E-03
0.441E+02 -.293E+02 -.178E+02 -.490E+02 0.324E+02 0.183E+02 0.483E+01 -.310E+01 -.444E+00 0.122E-03 -.443E-04 -.146E-03
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.300E+02 -.221E+01 0.149E+01 0.508E+01 -.270E-04 0.849E-04 0.922E-04
-.401E+02 0.356E+02 0.210E+02 0.451E+02 -.385E+02 -.215E+02 -.495E+01 0.290E+01 0.481E+00 -.448E-03 0.203E-03 0.250E-03
0.563E+02 0.251E+01 0.317E+02 -.619E+02 -.435E+01 -.360E+02 0.559E+01 0.184E+01 0.432E+01 -.284E-03 -.415E-05 -.127E-03
0.984E+01 -.184E+02 0.179E+02 -.128E+02 0.202E+02 -.227E+02 0.291E+01 -.182E+01 0.485E+01 0.157E-03 -.103E-03 -.487E-04
-----------------------------------------------------------------------------------------------
0.902E+01 0.488E+01 0.607E+02 -.183E-12 -.611E-12 -.448E-12 -.903E+01 -.490E+01 -.607E+02 -.108E-01 -.199E-01 -.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67030 5.99162 11.87620 0.000068 -0.005186 0.000831
0.30014 6.68855 12.47271 -0.010382 -0.007130 -0.009006
0.38799 7.96259 11.89356 -0.003369 -0.008576 -0.004108
12.84636 8.07875 10.86297 0.006208 -0.012789 0.009910
1.31341 8.90498 12.32617 -0.006038 -0.002482 -0.009881
2.12714 8.48755 13.37234 0.007163 -0.004031 0.004505
2.05273 7.20449 0.46258 0.004761 0.006357 0.001431
1.14298 6.25264 0.01885 -0.002963 0.002106 -0.004786
2.90586 7.17336 1.67751 0.003450 -0.006172 0.008757
3.02357 9.31681 0.74083 0.007942 0.004268 0.008917
3.67210 9.06839 3.10756 0.005096 0.000030 -0.002890
4.61039 10.08891 3.24778 0.013421 0.013470 0.005051
4.70005 10.80065 4.44576 0.003693 0.006361 0.000561
3.84475 10.47122 5.49541 -0.005507 0.000994 0.004735
2.91238 9.43387 5.36390 -0.007810 -0.005939 -0.011198
2.82630 8.73336 4.17432 -0.001133 0.001302 -0.002534
4.49069 12.27405 7.01565 -0.008942 -0.004561 0.007852
5.87921 12.37482 7.04940 0.003041 -0.003597 -0.009763
6.46229 0.03219 7.62485 0.001473 0.004312 0.002321
5.65262 1.04040 8.15150 0.007531 0.005782 0.003521
4.25982 0.94607 8.07473 -0.000945 0.007351 0.004038
3.68375 13.29619 7.50365 0.004249 0.006226 -0.006842
7.21302 2.06371 9.84376 0.004310 0.012088 0.003770
7.33396 3.43328 10.41584 -0.001544 0.003768 0.005967
6.37318 4.24850 9.80934 0.001242 -0.002264 0.002251
5.68135 3.45197 8.77372 -0.013387 -0.003447 -0.019147
6.17155 5.57985 10.16142 0.008186 0.003403 0.008113
7.04921 6.06227 11.12451 0.005873 -0.003926 -0.003751
8.02865 5.25396 11.70747 0.010721 0.003045 0.007321
8.19639 3.90898 11.39756 -0.007938 0.001163 -0.004144
8.88645 6.10602 12.55864 -0.008502 0.010011 -0.003575
7.24755 7.45552 11.60802 -0.003791 -0.005713 -0.003171
9.31196 8.56458 12.55009 0.003623 -0.006722 -0.001019
10.31530 8.50316 0.05272 0.006390 0.002062 0.002974
11.30832 9.47293 0.08295 -0.007229 0.007015 -0.004357
11.28063 10.52846 12.64597 0.022496 0.002417 -0.003352
10.24546 10.63551 11.71764 -0.011098 -0.001765 -0.005663
9.26226 9.65250 11.66313 0.005009 -0.008376 0.000874
12.64199 11.96741 0.42409 -0.003987 0.009379 -0.012541
0.44425 12.09988 0.79716 0.011787 -0.008593 -0.008445
0.76504 12.49908 2.10056 0.000824 0.002032 0.007946
13.27346 12.79915 2.99375 -0.001178 0.011112 0.030952
11.93878 12.77579 2.56557 -0.004049 0.002451 -0.001357
11.61771 12.34695 1.29413 -0.001370 -0.009595 -0.013278
12.61862 12.31984 5.28811 -0.005735 -0.003416 0.018456
12.67664 13.03173 6.57054 -0.002178 0.001008 -0.000222
0.19561 0.47785 6.50652 -0.004718 -0.009800 -0.011791
0.67646 0.53078 5.08103 0.003040 -0.007901 -0.007590
0.61758 1.16615 7.64133 -0.006922 -0.002516 0.002609
13.38661 0.96222 8.79115 -0.002839 -0.008859 -0.012419
12.22150 0.20039 8.76612 -0.022155 -0.001573 -0.001407
11.85259 12.89163 7.67585 0.014486 0.006611 -0.006483
11.52297 0.30998 10.05925 0.003073 0.007143 0.003832
0.04842 1.48988 10.20482 -0.029007 0.005087 0.015806
11.98517 1.47661 12.21880 -0.002591 -0.007417 -0.016111
10.63411 1.48850 12.61338 -0.013837 -0.001354 0.002780
10.26455 1.93383 0.41099 -0.021853 0.005171 0.013637
11.23311 2.40135 1.30103 0.008078 -0.009810 -0.006669
12.58012 2.36601 0.93100 0.000790 0.007140 0.011069
12.95722 1.89598 13.14684 0.001995 -0.011278 -0.019181
9.83177 3.39039 3.06106 0.002516 0.002832 0.001996
8.88008 4.03273 2.26097 0.001851 -0.007139 0.014377
7.81141 4.71111 2.85436 0.002864 0.000615 -0.006310
7.68213 4.75325 4.24131 0.006086 0.004342 -0.010819
8.62936 4.09351 5.03799 -0.000795 0.004083 -0.003277
9.69255 3.41201 4.45741 -0.024044 0.012795 0.000041
5.44388 5.37584 5.40457 -0.022912 -0.023081 -0.008841
5.16364 6.51603 6.35281 0.003292 0.018199 0.007612
6.27246 7.37107 6.34784 0.014660 -0.005136 -0.010596
7.22092 6.88268 5.32337 -0.009741 -0.002801 -0.008567
6.41614 8.45256 7.21431 -0.018352 -0.003122 0.003808
5.34339 8.66128 8.06988 -0.003365 -0.014932 -0.004256
4.19017 7.87485 8.02634 -0.017857 0.005212 0.007285
4.06771 6.77019 7.17911 0.010070 -0.003169 -0.004934
3.18498 8.49833 8.93546 -0.014135 -0.004802 0.010574
5.14100 9.76024 9.04507 -0.010438 -0.004053 -0.001092
3.07520 10.79110 10.01037 0.015824 -0.022042 -0.003896
1.71107 10.94160 9.73895 -0.013186 0.003819 0.008166
1.03751 12.10835 10.09120 -0.006849 0.009896 0.003742
1.73707 13.19016 10.63398 0.002134 -0.001168 0.005237
3.06812 12.99748 11.01991 0.008274 -0.000005 0.004976
3.73054 11.80293 10.73485 -0.007049 -0.011165 -0.001738
1.49613 3.64057 10.05049 0.035594 0.001468 0.018595
0.09493 3.06517 10.20585 0.019952 0.014886 0.014424
12.63614 3.59383 9.21989 -0.018263 -0.001337 -0.015288
13.03298 4.30949 8.14134 -0.008721 0.005320 -0.002630
0.90410 4.53178 7.86181 0.008747 0.015133 -0.026355
1.86214 4.18503 8.75159 -0.001432 -0.011914 -0.010743
11.14252 5.87471 7.93240 0.002577 -0.009761 -0.000561
10.92760 6.99872 7.01542 0.005439 -0.002807 -0.002759
11.57282 6.71552 5.80257 0.002029 -0.006327 0.002759
12.36578 5.47370 5.99037 -0.014175 -0.001861 0.003248
11.44333 7.53996 4.68698 -0.002751 0.001298 0.009076
10.68052 8.68379 4.90151 -0.004460 0.001476 0.006812
10.15596 9.01324 6.15349 0.000575 0.013956 -0.003731
10.23753 8.17774 7.25529 0.003539 -0.003434 -0.000465
9.37745 10.26072 6.02963 -0.011014 0.007485 0.003232
10.14814 9.66968 3.92353 0.010719 -0.005646 -0.007122
8.65846 11.69586 4.14769 -0.002434 -0.005512 0.005118
7.86099 11.58178 3.00436 0.000228 0.000987 0.002992
7.06444 12.65125 2.59349 0.007115 0.003555 0.005201
7.06665 0.36842 3.33918 0.000479 -0.001621 -0.001534
7.90785 0.49580 4.45016 0.008614 0.000263 0.004290
8.70394 12.90750 4.84985 -0.000955 0.000710 -0.000068
5.61319 1.72527 1.94497 0.006282 0.000836 0.011010
4.42436 2.45243 2.05298 -0.006884 0.006511 0.019494
3.77904 2.86452 0.89011 0.001949 0.001493 -0.005809
4.30147 2.54536 13.10365 -0.005982 0.004021 -0.001738
5.48716 1.81580 13.01961 0.000309 -0.003469 -0.000703
6.16284 1.41250 0.70000 0.005653 -0.005132 -0.004706
12.13075 6.88449 10.95953 0.002099 -0.000732 0.006202
3.40725 8.49149 1.83417 0.000454 0.003704 0.010095
6.21405 2.15124 8.83876 -0.003493 -0.008557 -0.001491
8.45122 7.44437 12.35747 0.004260 0.008238 -0.006741
13.45361 13.01394 4.39332 -0.000425 -0.001775 -0.007703
12.34704 1.05428 10.90417 0.004108 -0.000813 -0.004116
6.75597 5.63045 4.89976 0.007942 -0.008309 0.007819
3.78208 9.66718 9.47556 0.008001 0.002985 -0.006660
12.11385 5.04321 7.33819 0.008420 -0.008516 0.005899
9.35647 10.57859 4.66752 -0.005957 -0.000025 -0.005617
3.80865 11.09971 6.71570 0.009169 0.015702 -0.000619
12.24544 4.87002 12.12324 -0.003843 0.006207 -0.007989
12.60721 8.98444 10.07685 -0.013461 -0.001235 -0.012674
3.10637 6.24209 2.44211 0.003859 0.006353 0.011292
3.33031 10.48991 0.59879 0.005230 0.001875 0.009431
12.31422 11.46944 12.63993 -0.003888 0.000953 0.007574
7.79803 1.04906 10.18077 0.004944 -0.007983 0.009360
4.82079 3.82908 7.98967 0.004767 -0.000825 0.000369
9.80599 5.74287 13.27416 0.013630 -0.006144 0.005970
6.53771 8.42784 11.39931 -0.010019 0.002497 -0.014302
10.98216 2.77969 2.61255 -0.017327 0.002639 -0.001270
12.00271 11.29019 5.04665 -0.000752 0.000761 -0.005515
1.50759 1.26474 4.57869 0.005825 0.002917 0.002327
10.41058 13.32218 10.30619 0.005188 -0.001932 -0.005104
2.26243 3.70839 11.01860 -0.010204 -0.009671 -0.021673
1.23099 1.00579 10.84599 0.006739 -0.005722 -0.007919
4.74628 4.42685 5.11149 0.004505 0.016931 0.013895
8.21761 7.44218 4.88795 0.018207 0.012765 0.000885
2.04742 8.09436 9.14768 -0.001836 0.004227 -0.002843
5.95110 10.60027 9.38962 0.018471 0.011587 -0.003629
6.23601 1.43838 3.14708 0.005097 0.003373 0.001666
10.59247 5.66562 9.01234 -0.009257 0.009652 0.007298
13.11450 4.91092 5.21132 0.007667 -0.003822 -0.005062
8.81831 10.87637 6.93394 -0.000805 -0.002210 0.004289
10.29357 9.69145 2.71598 -0.007222 0.000578 0.018018
1.35528 9.91200 11.91680 0.004945 -0.003354 0.003357
1.04789 5.26577 0.47246 0.001234 0.002279 0.006662
5.24801 10.35651 2.40753 -0.007488 -0.003432 0.003849
5.41333 11.61765 4.54162 -0.004770 -0.008087 -0.007194
2.23426 9.21734 6.19009 0.005881 0.010153 -0.000681
2.08338 7.94424 4.05841 -0.001463 0.009852 0.010251
6.52129 11.56830 6.70118 -0.000319 0.011876 0.007824
7.54632 0.08708 7.71284 -0.009451 0.001017 0.004454
3.63728 1.72908 8.50121 -0.006405 -0.002931 0.000700
2.60545 13.15606 7.49554 0.011882 -0.000674 0.000427
5.40921 6.19975 9.69236 0.000772 0.000704 -0.007984
8.97443 3.29917 11.85686 0.001745 0.002519 0.005685
10.33580 7.69309 0.77356 -0.002095 0.000203 0.000351
12.08295 9.42500 0.84655 0.005386 0.005861 0.001897
10.20260 11.48511 11.03881 0.012194 0.000424 -0.001975
8.45954 9.74383 10.93205 0.010998 -0.002925 -0.002183
1.24106 11.84123 0.09914 -0.010681 0.000609 0.011836
1.80783 12.53473 2.41791 -0.002996 -0.005472 -0.003447
11.14250 13.06981 3.24893 0.002075 0.000389 -0.003356
10.57763 12.27830 0.97682 0.018422 0.003627 0.009337
1.48223 1.82728 7.61015 0.008177 0.000191 0.001277
10.98629 12.22815 7.70580 0.003568 0.000748 0.001294
9.86955 1.11270 11.93546 0.007519 0.005864 0.003518
9.21514 1.89151 0.70503 0.029535 0.004106 -0.015240
13.33705 2.68308 1.65081 -0.010277 -0.002069 -0.008697
0.47817 1.85512 12.89482 -0.008264 0.004082 0.008093
9.00921 4.07081 1.18286 -0.002213 0.000480 -0.009143
7.09375 5.24299 2.22776 -0.005167 0.003196 0.011756
8.54000 4.13901 6.12579 0.000647 0.002319 0.001996
10.44210 2.91024 5.07128 0.005415 -0.001944 -0.009536
7.28991 9.10378 7.22460 0.004569 0.000627 -0.001928
3.17359 6.15113 7.15812 -0.011149 0.001727 0.005278
1.13878 10.13734 9.28437 -0.007484 -0.002743 -0.011924
13.50580 12.12879 9.93120 0.002528 -0.004491 -0.002940
3.59460 0.33005 11.53688 -0.006382 -0.007087 -0.005474
4.77062 11.68745 11.02868 -0.013162 -0.001976 -0.008745
13.30313 3.36645 11.21626 0.006951 -0.004206 -0.012016
11.57926 3.42715 9.42589 0.013683 0.004674 -0.003229
1.17513 5.01184 6.92045 -0.001953 -0.011126 0.013488
2.91546 4.39740 8.57012 -0.011286 -0.003460 0.001424
11.87854 7.29231 3.71837 -0.000825 -0.003315 -0.003558
9.78588 8.42057 8.21736 -0.004187 0.004210 0.002800
7.83790 10.64361 2.45052 0.004916 -0.006375 0.005833
6.40960 12.53439 1.73134 -0.002578 0.001032 -0.000332
7.89481 1.43324 5.00254 -0.001590 -0.000343 -0.000289
9.33595 13.00455 5.73059 -0.001895 -0.004510 -0.002226
4.03836 2.70042 3.04285 0.007416 -0.000347 0.001965
2.86009 3.44786 0.96997 0.007906 -0.004677 0.003739
5.90510 1.54228 12.05049 -0.006113 -0.004155 -0.000300
7.10166 0.86568 0.62046 -0.005366 -0.000897 -0.002381
11.34663 6.63225 10.34961 -0.002707 -0.005978 -0.002202
3.78024 2.86996 12.20508 -0.008783 0.002498 -0.003197
-----------------------------------------------------------------------------------
total drift: -0.024668 -0.032050 0.054239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6124998374 eV
energy without entropy= -1428.6609341502 energy(sigma->0) = -1428.62864461
d Force = 0.1076724E-03[-0.299E-04, 0.245E-03] d Energy = 0.1372655E-03-0.296E-04
d Force =-0.1933939E+01[-0.193E+01,-0.193E+01] d Ewald =-0.1933940E+01 0.281E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2429485E-03 (-0.7799588E-02)
number of electron 691.9999989 magnetization
augmentation part 29.5055077 magnetization
free energy = -0.142861274132E+04 energy without entropy= -0.142866119697E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1452048E-03 (-0.1801277E-03)
number of electron 691.9999989 magnetization
augmentation part 29.5055829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
0.9039
free energy = -0.142861288652E+04 energy without entropy= -0.142866137779E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.9819531E-05 (-0.4467187E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5055829 magnetization
free energy = -0.142861287670E+04 energy without entropy= -0.142866137290E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1537 2 -55.2404 3 -55.2573 4 -57.1744 5 -55.1028
6 -55.3061 7 -55.3228 8 -55.2082 9 -57.2446 10 -57.2649
11 -55.3601 12 -54.4445 13 -54.3265 14 -55.8766 15 -54.3801
16 -54.4946 17 -55.6909 18 -54.2713 19 -54.3684 20 -55.4152
21 -54.4195 22 -54.2615 23 -57.4324 24 -55.5445 25 -55.5412
26 -57.4780 27 -55.4446 28 -55.5508 29 -55.5157 30 -55.3647
31 -57.4094 32 -57.4553 33 -55.3307 34 -54.1324 35 -54.0853
36 -55.4453 37 -53.8973 38 -54.1583 39 -55.5885 40 -54.1568
41 -54.3233 42 -55.2706 43 -54.2822 44 -54.1405 45 -57.3163
46 -55.3450 47 -55.4271 48 -57.3133 49 -55.2961 50 -55.4988
51 -55.2667 52 -55.2132 53 -56.9552 54 -57.5101 55 -55.3881
56 -54.2180 57 -54.3091 58 -55.7167 59 -54.1929 60 -54.2892
61 -55.9990 62 -54.4026 63 -54.5794 64 -55.4247 65 -54.6832
66 -54.5278 67 -57.2361 68 -55.4081 69 -55.4069 70 -57.2956
71 -55.2472 72 -55.3527 73 -55.3994 74 -55.3298 75 -57.3403
76 -57.1852 77 -55.3298 78 -54.1878 79 -54.2423 80 -55.7671
81 -54.1524 82 -54.2061 83 -56.4587 84 -55.0438 85 -55.0397
86 -56.0548 87 -55.1926 88 -54.6348 89 -57.8763 90 -55.6093
91 -55.6160 92 -57.7282 93 -55.4235 94 -55.4502 95 -55.4326
96 -55.4107 97 -57.3559 98 -57.3021 99 -55.4589 100 -54.5548
101 -54.4417 102 -55.8732 103 -54.3244 104 -54.5328 105 -55.4735
106 -53.8005 107 -53.8627 108 -53.6683 109 -53.9941 110 -54.0594
111 -70.2774 112 -70.6210 113 -70.9172 114 -70.8774 115 -70.6988
116 -70.5749 117 -70.6098 118 -70.7071 119 -71.1964 120 -70.8038
121 -77.2667 122 -75.8466 123 -75.8192 124 -75.9469 125 -76.0033
126 -76.8713 127 -76.1040 128 -76.1982 129 -76.1504 130 -76.1572
131 -77.3139 132 -76.0936 133 -75.9483 134 -75.5374 135 -75.7591
136 -77.2006 137 -75.8650 138 -76.0304 139 -76.0251 140 -75.8908
141 -77.1388 142 -76.6952 143 -76.4501 144 -76.0704 145 -75.9915
146 -37.9660 147 -38.1159 148 -37.6277 149 -37.6377 150 -37.7602
151 -37.7715 152 -37.4914 153 -37.5115 154 -37.7540 155 -37.6579
156 -38.4159 157 -38.2253 158 -37.2931 159 -37.4226 160 -36.9700
161 -37.2911 162 -37.3466 163 -37.4321 164 -37.5880 165 -37.4495
166 -38.2971 167 -38.1263 168 -37.2538 169 -37.7277 170 -37.4190
171 -37.4455 172 -37.6330 173 -37.7378 174 -38.0432 175 -37.8776
176 -38.1798 177 -38.2716 178 -37.2853 179 -37.6883 180 -37.3807
181 -37.2119 182 -37.8807 183 -38.1159 184 -38.1918 185 -37.7517
186 -38.3376 187 -38.3742 188 -37.7124 189 -37.7538 190 -37.6061
191 -37.8215 192 -36.8962 193 -37.0499 194 -37.3498 195 -37.5874
196 -39.8558 197 -36.8322
E-fermi : -0.4010 XC(G=0): -7.3475 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9884 2.00000
2 -22.6744 2.00000
3 -22.6592 2.00000
4 -22.6284 2.00000
5 -22.6230 2.00000
6 -22.5782 2.00000
7 -22.5617 2.00000
8 -22.5350 2.00000
9 -22.4655 2.00000
10 -22.4440 2.00000
11 -22.4074 2.00000
12 -22.3983 2.00000
13 -22.3572 2.00000
14 -22.2889 2.00000
15 -22.2254 2.00000
16 -22.1061 2.00000
17 -22.0884 2.00000
18 -21.9810 2.00000
19 -21.9332 2.00000
20 -21.8957 2.00000
21 -21.8884 2.00000
22 -21.8722 2.00000
23 -21.7989 2.00000
24 -21.7422 2.00000
25 -21.4920 2.00000
26 -20.2736 2.00000
27 -19.9525 2.00000
28 -19.8889 2.00000
29 -19.8729 2.00000
30 -19.7714 2.00000
31 -19.7335 2.00000
32 -19.7325 2.00000
33 -19.6989 2.00000
34 -19.6539 2.00000
35 -19.3865 2.00000
36 -18.1645 2.00000
37 -18.1066 2.00000
38 -17.9748 2.00000
39 -17.9364 2.00000
40 -17.7563 2.00000
41 -17.2822 2.00000
42 -17.1354 2.00000
43 -17.1177 2.00000
44 -16.9770 2.00000
45 -16.9056 2.00000
46 -16.8472 2.00000
47 -16.7699 2.00000
48 -16.6920 2.00000
49 -16.5939 2.00000
50 -16.4075 2.00000
51 -16.0220 2.00000
52 -15.9573 2.00000
53 -15.8641 2.00000
54 -15.7554 2.00000
55 -15.6248 2.00000
56 -15.3634 2.00000
57 -15.2754 2.00000
58 -15.2574 2.00000
59 -15.0733 2.00000
60 -15.0126 2.00000
61 -14.9919 2.00000
62 -14.7838 2.00000
63 -14.7529 2.00000
64 -14.7253 2.00000
65 -14.4247 2.00000
66 -14.3366 2.00000
67 -14.2953 2.00000
68 -14.2223 2.00000
69 -14.1995 2.00000
70 -14.1774 2.00000
71 -14.0876 2.00000
72 -14.0320 2.00000
73 -13.9907 2.00000
74 -13.9749 2.00000
75 -13.9299 2.00000
76 -13.8722 2.00000
77 -13.7163 2.00000
78 -13.6496 2.00000
79 -13.4948 2.00000
80 -13.3886 2.00000
81 -13.0443 2.00000
82 -12.9232 2.00000
83 -12.8838 2.00000
84 -12.7887 2.00000
85 -12.6647 2.00000
86 -12.5681 2.00000
87 -12.5525 2.00000
88 -12.5059 2.00000
89 -12.4501 2.00000
90 -12.2896 2.00000
91 -12.1719 2.00000
92 -12.0007 2.00000
93 -11.9690 2.00000
94 -11.7435 2.00000
95 -11.7045 2.00000
96 -11.6225 2.00000
97 -11.4627 2.00000
98 -11.4509 2.00000
99 -11.3245 2.00000
100 -11.2117 2.00000
101 -11.1693 2.00000
102 -11.0740 2.00000
103 -11.0426 2.00000
104 -10.9976 2.00000
105 -10.9768 2.00000
106 -10.8990 2.00000
107 -10.8378 2.00000
108 -10.6889 2.00000
109 -10.6522 2.00000
110 -10.5724 2.00000
111 -10.5482 2.00000
112 -10.5314 2.00000
113 -10.4235 2.00000
114 -10.3789 2.00000
115 -10.3380 2.00000
116 -10.2716 2.00000
117 -10.2679 2.00000
118 -10.2040 2.00000
119 -10.1865 2.00000
120 -10.1068 2.00000
121 -10.0568 2.00000
122 -10.0067 2.00000
123 -9.9223 2.00000
124 -9.8019 2.00000
125 -9.7149 2.00000
126 -9.5731 2.00000
127 -9.4743 2.00000
128 -9.4210 2.00000
129 -9.3308 2.00000
130 -9.2204 2.00000
131 -9.1766 2.00000
132 -9.1168 2.00000
133 -9.0975 2.00000
134 -9.0432 2.00000
135 -8.9515 2.00000
136 -8.8614 2.00000
137 -8.8184 2.00000
138 -8.8039 2.00000
139 -8.7889 2.00000
140 -8.7073 2.00000
141 -8.6973 2.00000
142 -8.4684 2.00000
143 -8.4052 2.00000
144 -8.3499 2.00000
145 -8.2828 2.00000
146 -8.1401 2.00000
147 -8.1056 2.00000
148 -8.0822 2.00000
149 -8.0114 2.00000
150 -7.9046 2.00000
151 -7.8618 2.00000
152 -7.8431 2.00000
153 -7.7986 2.00000
154 -7.7864 2.00000
155 -7.7120 2.00000
156 -7.6703 2.00000
157 -7.6251 2.00000
158 -7.5723 2.00000
159 -7.5251 2.00000
160 -7.4248 2.00000
161 -7.3895 2.00000
162 -7.3435 2.00000
163 -7.2979 2.00000
164 -7.2157 2.00000
165 -7.1953 2.00000
166 -7.1598 2.00000
167 -7.1402 2.00000
168 -7.1227 2.00000
169 -7.1171 2.00000
170 -7.1014 2.00000
171 -7.0553 2.00000
172 -7.0336 2.00000
173 -7.0236 2.00000
174 -7.0039 2.00000
175 -6.9632 2.00000
176 -6.9365 2.00000
177 -6.9136 2.00000
178 -6.8907 2.00000
179 -6.8556 2.00000
180 -6.8240 2.00000
181 -6.8132 2.00000
182 -6.7965 2.00000
183 -6.7485 2.00000
184 -6.7420 2.00000
185 -6.6915 2.00000
186 -6.6854 2.00000
187 -6.6594 2.00000
188 -6.6367 2.00000
189 -6.5895 2.00000
190 -6.5726 2.00000
191 -6.5250 2.00000
192 -6.4779 2.00000
193 -6.4597 2.00000
194 -6.4395 2.00000
195 -6.3988 2.00000
196 -6.3799 2.00000
197 -6.3776 2.00000
198 -6.3555 2.00000
199 -6.3359 2.00000
200 -6.2935 2.00000
201 -6.2698 2.00000
202 -6.2275 2.00000
203 -6.1969 2.00000
204 -6.1826 2.00000
205 -6.1462 2.00000
206 -6.1271 2.00000
207 -6.1058 2.00000
208 -6.0985 2.00000
209 -6.0519 2.00000
210 -6.0276 2.00000
211 -6.0058 2.00000
212 -5.9932 2.00000
213 -5.9520 2.00000
214 -5.9440 2.00000
215 -5.9201 2.00000
216 -5.9068 2.00000
217 -5.8906 2.00000
218 -5.8694 2.00000
219 -5.8527 2.00000
220 -5.8266 2.00000
221 -5.8000 2.00000
222 -5.7694 2.00000
223 -5.7565 2.00000
224 -5.7121 2.00000
225 -5.6933 2.00000
226 -5.6827 2.00000
227 -5.6392 2.00000
228 -5.6171 2.00000
229 -5.5769 2.00000
230 -5.5515 2.00000
231 -5.5325 2.00000
232 -5.5203 2.00000
233 -5.5166 2.00000
234 -5.4620 2.00000
235 -5.4513 2.00000
236 -5.3996 2.00000
237 -5.3788 2.00000
238 -5.3584 2.00000
239 -5.3300 2.00000
240 -5.3103 2.00000
241 -5.2858 2.00000
242 -5.2570 2.00000
243 -5.2402 2.00000
244 -5.2102 2.00000
245 -5.1913 2.00000
246 -5.1798 2.00000
247 -5.1199 2.00000
248 -5.1035 2.00000
249 -5.0944 2.00000
250 -5.0786 2.00000
251 -5.0575 2.00000
252 -5.0127 2.00000
253 -4.9799 2.00000
254 -4.9665 2.00000
255 -4.9398 2.00000
256 -4.9184 2.00000
257 -4.8530 2.00000
258 -4.8421 2.00000
259 -4.8196 2.00000
260 -4.7848 2.00000
261 -4.7717 2.00000
262 -4.7380 2.00000
263 -4.6954 2.00000
264 -4.6452 2.00000
265 -4.6301 2.00000
266 -4.5630 2.00000
267 -4.4920 2.00000
268 -4.4004 2.00000
269 -4.3428 2.00000
270 -4.3177 2.00000
271 -4.2947 2.00000
272 -4.1479 2.00000
273 -4.1457 2.00000
274 -4.1113 2.00000
275 -4.0813 2.00000
276 -3.9935 2.00000
277 -3.9927 2.00000
278 -3.8700 2.00000
279 -3.8156 2.00000
280 -3.7140 2.00000
281 -3.6089 2.00000
282 -3.5664 2.00000
283 -3.4526 2.00000
284 -3.4451 2.00000
285 -3.4262 2.00000
286 -3.4087 2.00000
287 -3.2723 2.00000
288 -3.1351 2.00000
289 -3.0664 2.00000
290 -2.9886 2.00000
291 -2.9331 2.00000
292 -2.9062 2.00000
293 -2.8748 2.00000
294 -2.8702 2.00000
295 -2.8501 2.00000
296 -2.8150 2.00000
297 -2.7842 2.00000
298 -2.7567 2.00000
299 -2.7441 2.00000
300 -2.6831 2.00000
301 -2.6385 2.00000
302 -2.6295 2.00000
303 -2.6015 2.00000
304 -2.5637 2.00000
305 -2.5170 2.00000
306 -2.4953 2.00000
307 -2.4756 2.00000
308 -2.3916 2.00000
309 -2.3800 2.00000
310 -2.3739 2.00000
311 -2.3578 2.00000
312 -2.3230 2.00000
313 -2.3006 2.00000
314 -2.2944 2.00000
315 -2.2372 2.00000
316 -2.2233 2.00000
317 -2.1921 2.00000
318 -2.0776 2.00000
319 -1.9918 2.00000
320 -1.9404 2.00000
321 -1.8982 2.00000
322 -1.8641 2.00000
323 -1.8509 2.00000
324 -1.8182 2.00000
325 -1.8072 2.00000
326 -1.7947 2.00000
327 -1.7782 2.00000
328 -1.7476 2.00000
329 -1.6900 2.00000
330 -1.6476 2.00000
331 -1.6429 2.00000
332 -1.5659 2.00000
333 -1.5548 2.00000
334 -1.5085 2.00000
335 -1.5004 2.00000
336 -1.4738 2.00000
337 -1.4566 2.00000
338 -1.4138 2.00000
339 -1.3943 2.00000
340 -1.3172 2.00000
341 -1.2110 2.00000
342 -0.9024 2.00224
343 -0.7296 2.04216
344 -0.6533 2.07052
345 -0.5596 1.97654
346 -0.5378 1.90854
347 0.4897 -0.00000
348 0.5862 -0.00000
349 0.7854 -0.00000
350 0.8423 -0.00000
351 1.0227 -0.00000
352 1.1509 -0.00000
353 1.6048 -0.00000
354 1.6197 -0.00000
355 1.7691 -0.00000
356 1.7945 -0.00000
357 1.8463 -0.00000
358 1.9097 -0.00000
359 1.9259 -0.00000
360 2.1129 -0.00000
361 2.1736 -0.00000
362 2.6816 -0.00000
363 2.9176 -0.00000
364 3.0134 -0.00000
365 3.0242 -0.00000
366 3.0778 -0.00000
367 3.1655 -0.00000
368 3.1903 -0.00000
369 3.2238 -0.00000
370 3.3029 -0.00000
371 3.3152 -0.00000
372 3.3551 -0.00000
373 3.3807 -0.00000
374 3.4745 -0.00000
375 3.5431 -0.00000
376 3.5477 -0.00000
377 3.5860 -0.00000
378 3.6117 -0.00000
379 3.6857 -0.00000
380 3.7758 -0.00000
381 3.8139 -0.00000
382 3.9906 -0.00000
383 4.0718 -0.00000
384 4.1678 -0.00000
385 4.3963 -0.00000
386 4.5635 -0.00000
387 4.5983 -0.00000
388 4.6292 -0.00000
389 4.6516 -0.00000
390 4.6672 -0.00000
391 4.7227 -0.00000
392 4.7582 -0.00000
393 4.7960 -0.00000
394 4.8193 -0.00000
395 4.8660 -0.00000
396 4.9356 0.00000
397 4.9550 0.00000
398 4.9828 0.00000
399 5.0055 0.00000
400 5.0269 0.00000
401 5.0409 0.00000
402 5.0874 0.00000
403 5.1033 0.00000
404 5.1342 0.00000
405 5.2177 0.00000
406 5.2405 0.00000
407 5.3641 0.00000
408 5.4129 0.00000
409 5.4603 0.00000
410 5.5272 0.00000
411 5.6002 0.00000
412 5.6608 0.00000
413 5.7003 0.00000
414 5.7958 0.00000
415 5.8723 0.00000
416 5.9389 0.00000
417 5.9813 0.00000
418 6.0791 0.00000
419 6.1454 0.00000
420 6.1667 0.00000
421 6.2104 0.00000
422 6.2727 0.00000
423 6.3217 0.00000
424 6.3557 0.00000
425 6.3627 0.00000
426 6.4272 0.00000
427 6.5081 0.00000
428 6.5561 0.00000
429 6.5908 0.00000
430 6.6669 0.00000
431 6.6991 0.00000
432 6.7143 0.00000
433 6.7279 0.00000
434 6.7739 0.00000
435 6.7885 0.00000
436 6.8470 0.00000
437 6.8794 0.00000
438 6.9114 0.00000
439 6.9305 0.00000
440 6.9935 0.00000
441 6.9990 0.00000
442 7.0306 0.00000
443 7.0744 0.00000
444 7.1299 0.00000
445 7.1394 0.00000
446 7.1727 0.00000
447 7.1908 0.00000
448 7.2214 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.452 -0.029 -0.312 -0.105 -0.003 -0.070
-4.355 2.231 0.286 0.051 0.239 0.067 0.002 0.045
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.312 0.239 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3740.39579 111.33110 -2964.70924 -199.74290 2268.10821 1116.50666
Hartree 6039.44868 9688.62982 6537.51233 -320.23660 1159.83082 204.30893
E(xc) -2772.27300 -2774.34697 -2772.09202 0.97843 5.80461 4.88901
Local -10927.50848-18523.46028-12261.98790 546.56496 -3356.45230 -1241.49957
n-local -1259.98866 -1258.47375 -1257.65959 -8.15963 0.00695 -5.21059
augment 137.09581 139.35569 140.83002 -0.36474 2.27024 0.26705
Kinetic 11607.57462 11704.07676 11662.81158 -16.83807 -81.15910 -74.89993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2324386 -17.0732523 -19.4804443 2.2014389 -1.5905696 4.3615561
in kB -13.1952756 -11.1349044 -12.7048369 1.4357436 -1.0373443 2.8445377
external PRESSURE = -12.3450056 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+02 -.131E+02 -.765E+02 0.516E+02 0.142E+02 0.788E+02 -.355E+01 -.114E+01 -.225E+01 -.294E-03 0.550E-04 -.227E-02
-.556E+02 0.704E+02 -.959E+02 0.561E+02 -.711E+02 0.965E+02 -.523E+00 0.652E+00 -.588E+00 0.148E-02 0.613E-03 -.771E-03
-.520E+02 -.253E+02 -.187E+02 0.526E+02 0.263E+02 0.185E+02 -.608E+00 -.106E+01 0.205E+00 -.149E-03 0.616E-03 -.504E-04
-.291E+02 -.316E+01 -.327E+01 0.326E+02 0.399E+01 0.591E+01 -.354E+01 -.838E+00 -.264E+01 -.137E-02 0.505E-03 0.184E-03
-.548E+02 -.763E+02 -.416E+01 0.550E+02 0.797E+02 0.249E+01 -.175E+00 -.339E+01 0.167E+01 -.477E-04 0.464E-03 0.927E-03
-.598E+02 -.783E+01 0.257E+01 0.593E+02 0.831E+01 -.371E+01 0.534E+00 -.479E+00 0.114E+01 -.133E-03 0.867E-03 -.805E-03
-.401E+02 0.109E+03 -.431E+02 0.397E+02 -.110E+03 0.428E+02 0.452E+00 0.108E+01 0.275E+00 0.967E-03 -.105E-02 -.799E-03
-.358E+02 0.149E+03 -.125E+03 0.355E+02 -.152E+03 0.126E+03 0.254E+00 0.295E+01 -.119E+01 0.198E-02 0.324E-04 -.178E-02
-.102E+02 0.697E+02 0.264E+02 0.767E+01 -.705E+02 -.298E+02 0.252E+01 0.789E+00 0.346E+01 0.227E-02 -.170E-02 -.221E-02
-.450E+02 0.226E+02 0.219E+02 0.421E+02 -.245E+02 -.248E+02 0.289E+01 0.195E+01 0.286E+01 0.107E-02 -.898E-03 -.130E-02
-.335E+02 0.228E+02 0.814E+01 0.348E+02 -.203E+02 -.259E+01 -.131E+01 -.251E+01 -.555E+01 0.145E-02 -.204E-02 0.103E-02
-.979E+02 -.437E+02 0.117E+03 0.994E+02 0.444E+02 -.118E+03 -.152E+01 -.676E+00 0.129E+01 0.454E-03 -.234E-02 0.136E-03
-.619E+02 -.900E+02 0.925E+02 0.639E+02 0.915E+02 -.931E+02 -.196E+01 -.145E+01 0.610E+00 -.994E-03 -.115E-02 0.154E-02
0.358E+02 -.353E+01 0.101E+03 -.359E+02 0.303E+00 -.108E+03 0.120E+00 0.323E+01 0.674E+01 0.513E-03 -.113E-02 0.229E-02
0.147E+03 0.608E+02 -.546E+01 -.149E+03 -.614E+02 0.651E+01 0.134E+01 0.607E+00 -.106E+01 0.699E-03 -.257E-02 0.180E-02
0.129E+03 0.997E+02 0.392E+01 -.130E+03 -.101E+03 -.390E+01 0.147E+01 0.902E+00 -.271E-01 0.182E-02 -.344E-02 0.394E-03
-.133E+02 -.725E+02 0.713E+02 0.169E+02 0.790E+02 -.696E+02 -.362E+01 -.655E+01 -.169E+01 -.571E-03 -.238E-02 0.359E-04
-.104E+03 0.102E+02 0.628E+02 0.106E+03 -.118E+02 -.631E+02 -.195E+01 0.161E+01 0.260E+00 -.263E-04 -.701E-03 -.743E-03
-.140E+03 -.165E+02 0.234E+02 0.143E+03 0.161E+02 -.237E+02 -.226E+01 0.411E+00 0.326E+00 -.597E-03 0.619E-03 -.228E-02
-.259E+02 -.256E+01 0.364E+02 0.234E+02 -.280E+01 -.396E+02 0.254E+01 0.536E+01 0.315E+01 -.666E-03 0.134E-02 -.104E-02
0.630E+02 -.842E+02 0.126E+02 -.645E+02 0.850E+02 -.119E+02 0.145E+01 -.829E+00 -.724E+00 0.921E-03 0.178E-03 -.182E-02
0.924E+02 -.605E+02 0.642E+02 -.944E+02 0.606E+02 -.643E+02 0.200E+01 -.441E-01 0.483E-01 -.529E-03 -.210E-03 0.361E-03
-.346E+02 -.164E+02 -.264E+02 0.355E+02 0.199E+02 0.287E+02 -.925E+00 -.353E+01 -.233E+01 0.113E-02 0.643E-04 -.147E-02
-.430E+02 0.293E+02 -.467E+02 0.440E+02 -.292E+02 0.477E+02 -.962E+00 -.292E-01 -.916E+00 0.959E-03 -.137E-04 -.168E-02
0.351E+02 -.470E+02 -.113E+02 -.356E+02 0.481E+02 0.116E+02 0.464E+00 -.110E+01 -.342E+00 -.628E-03 -.445E-03 -.113E-02
-.288E+02 -.311E+02 -.227E+02 0.304E+02 0.341E+02 0.256E+02 -.157E+01 -.297E+01 -.296E+01 0.215E-02 0.272E-03 -.888E-03
0.107E+03 -.650E+02 -.270E+01 -.109E+03 0.668E+02 0.142E+01 0.231E+01 -.179E+01 0.128E+01 -.377E-02 -.635E-03 0.142E-02
0.989E+02 -.196E+02 -.288E+02 -.998E+02 0.196E+02 0.280E+02 0.907E+00 -.375E-02 0.761E+00 -.205E-02 -.126E-02 0.350E-02
0.292E+02 0.530E+02 -.657E+02 -.288E+02 -.543E+02 0.655E+02 -.377E+00 0.125E+01 0.126E+00 -.258E-02 0.328E-03 -.459E-04
-.475E+02 0.839E+02 -.775E+02 0.500E+02 -.860E+02 0.791E+02 -.247E+01 0.215E+01 -.167E+01 0.132E-02 -.141E-03 -.147E-02
0.830E+02 0.262E+02 -.408E+02 -.850E+02 -.292E+02 0.383E+02 0.205E+01 0.299E+01 0.248E+01 -.211E-02 0.880E-03 0.139E-02
0.660E+02 0.178E+02 -.494E+02 -.672E+02 -.215E+02 0.476E+02 0.128E+01 0.372E+01 0.173E+01 -.342E-02 -.909E-03 0.497E-02
0.790E+02 -.558E+02 -.583E+02 -.748E+02 0.613E+02 0.591E+02 -.418E+01 -.549E+01 -.859E+00 -.274E-02 0.120E-02 0.280E-02
0.269E+02 0.599E+02 -.142E+03 -.265E+02 -.612E+02 0.144E+03 -.402E+00 0.133E+01 -.252E+01 -.100E-02 0.382E-03 0.196E-02
-.400E+02 0.547E+02 -.125E+03 0.410E+02 -.552E+02 0.127E+03 -.107E+01 0.477E+00 -.148E+01 -.718E-03 0.228E-03 0.997E-03
0.711E+02 0.119E+02 -.275E+01 -.765E+02 -.166E+02 0.251E+01 0.541E+01 0.468E+01 0.229E+00 -.341E-02 0.346E-03 0.144E-02
0.116E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.801E+02 0.614E+00 -.260E+01 0.215E+01 -.202E-02 0.256E-02 0.532E-02
0.135E+03 -.807E+02 0.661E+02 -.136E+03 0.817E+02 -.681E+02 0.107E+01 -.972E+00 0.206E+01 -.397E-02 0.177E-02 0.578E-02
-.421E+02 -.855E+01 -.549E+02 0.438E+02 0.108E+02 0.613E+02 -.169E+01 -.221E+01 -.640E+01 0.480E-03 0.130E-02 0.121E-02
-.163E+03 0.310E+01 0.274E+01 0.165E+03 -.375E+01 -.389E+01 -.202E+01 0.635E+00 0.115E+01 -.584E-03 0.278E-02 0.469E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.246E+02 -.219E+01 0.385E+00 -.115E+00 -.204E-02 0.232E-02 0.428E-04
-.769E+02 -.296E+02 0.195E+02 0.762E+02 0.286E+02 -.260E+02 0.696E+00 0.993E+00 0.651E+01 -.454E-03 0.196E-03 -.219E-02
0.806E+02 -.508E+02 -.402E+02 -.821E+02 0.513E+02 0.408E+02 0.141E+01 -.496E+00 -.659E+00 0.202E-02 -.130E-02 -.138E-02
0.130E+03 -.104E+02 -.153E+02 -.132E+03 0.106E+02 0.150E+02 0.214E+01 -.260E+00 0.306E+00 0.155E-02 0.626E-03 0.173E-02
-.293E+02 -.796E+01 -.352E+02 0.291E+02 0.994E+01 0.391E+02 0.241E+00 -.198E+01 -.387E+01 0.190E-02 -.507E-04 -.109E-02
0.485E+02 0.301E+02 0.859E+01 -.494E+02 -.304E+02 -.760E+01 0.840E+00 0.299E+00 -.985E+00 -.199E-02 0.126E-02 -.108E-02
-.522E+02 -.605E+02 0.583E+02 0.528E+02 0.615E+02 -.578E+02 -.626E+00 -.971E+00 -.482E+00 -.195E-02 0.373E-02 -.116E-02
-.404E+02 -.480E+02 0.123E+02 0.397E+02 0.487E+02 -.820E+01 0.753E+00 -.687E+00 -.410E+01 -.175E-02 0.197E-02 -.241E-03
-.103E+03 -.786E+02 0.989E+02 0.105E+03 0.804E+02 -.990E+02 -.243E+01 -.184E+01 0.122E+00 -.164E-02 0.416E-02 -.232E-02
-.197E+02 -.176E+02 0.920E+02 0.205E+02 0.176E+02 -.926E+02 -.785E+00 0.637E-01 0.623E+00 -.181E-02 0.217E-02 0.109E-02
0.114E+03 0.454E+02 0.794E+02 -.114E+03 -.461E+02 -.797E+02 0.888E+00 0.700E+00 0.305E+00 -.134E-02 0.182E-02 0.803E-03
0.139E+03 0.834E+02 0.270E+02 -.141E+03 -.856E+02 -.267E+02 0.258E+01 0.224E+01 -.259E+00 -.276E-02 0.152E-03 -.130E-02
0.744E+02 0.296E+02 0.626E+02 -.732E+02 -.308E+02 -.662E+02 -.122E+01 0.117E+01 0.359E+01 0.198E-03 0.274E-03 0.132E-02
-.180E+02 -.449E+02 0.123E+02 0.170E+02 0.482E+02 -.168E+02 0.989E+00 -.338E+01 0.453E+01 0.107E-02 0.182E-02 0.144E-04
0.375E+02 -.163E+02 -.690E+02 -.392E+02 0.180E+02 0.748E+02 0.170E+01 -.175E+01 -.572E+01 -.629E-03 -.990E-03 -.383E-03
0.161E+03 0.212E+02 0.521E+01 -.163E+03 -.219E+02 -.674E+01 0.242E+01 0.741E+00 0.153E+01 0.235E-02 -.740E-03 0.652E-03
0.157E+03 0.158E+02 -.277E+02 -.159E+03 -.164E+02 0.274E+02 0.154E+01 0.618E+00 0.258E+00 0.382E-02 -.242E-02 0.253E-03
-.151E+02 -.380E+02 -.257E+02 0.168E+02 0.362E+02 0.185E+02 -.176E+01 0.179E+01 0.728E+01 -.621E-03 -.215E-02 0.229E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.707E+00 -.888E+00 0.323E-02 -.229E-02 -.226E-02
-.145E+03 -.395E+02 -.996E+02 0.147E+03 0.392E+02 0.100E+03 -.228E+01 0.269E+00 -.356E+00 -.675E-03 0.683E-03 0.148E-02
0.298E+01 -.251E+02 -.156E+02 -.900E+01 0.285E+02 0.180E+02 0.602E+01 -.343E+01 -.242E+01 0.299E-02 -.211E-02 -.852E-03
0.371E+02 -.371E+02 0.105E+03 -.376E+02 0.376E+02 -.107E+03 0.468E+00 -.553E+00 0.261E+01 0.155E-02 -.638E-03 -.258E-02
0.973E+02 -.621E+02 0.128E+03 -.982E+02 0.630E+02 -.129E+03 0.894E+00 -.931E+00 0.109E+01 -.161E-03 -.951E-03 -.426E-03
0.311E+02 0.406E+02 0.476E+02 -.274E+02 -.445E+02 -.506E+02 -.364E+01 0.388E+01 0.303E+01 -.166E-02 -.171E-02 0.159E-02
-.169E+02 0.504E+02 -.115E+03 0.169E+02 -.502E+02 0.116E+03 0.263E-01 -.198E+00 -.924E+00 -.947E-03 -.119E-02 0.270E-02
-.759E+02 0.542E+02 -.953E+02 0.769E+02 -.550E+02 0.964E+02 -.987E+00 0.791E+00 -.113E+01 0.283E-02 -.279E-02 0.216E-02
0.563E+02 -.158E+01 0.399E+02 -.580E+02 0.427E+01 -.371E+02 0.167E+01 -.269E+01 -.281E+01 -.134E-02 -.964E-04 0.303E-03
0.829E+02 0.517E+02 0.435E+02 -.840E+02 -.523E+02 -.431E+02 0.111E+01 0.571E+00 -.404E+00 -.230E-03 -.169E-02 -.139E-02
-.301E+02 -.227E+02 0.197E+02 0.303E+02 0.237E+02 -.190E+02 -.139E+00 -.958E+00 -.681E+00 -.798E-03 0.151E-03 -.439E-03
0.394E+02 -.100E+02 0.199E+02 -.418E+02 0.118E+02 -.168E+02 0.245E+01 -.176E+01 -.308E+01 -.912E-03 0.127E-02 -.147E-02
-.117E+03 -.448E+02 -.475E+01 0.120E+03 0.469E+02 0.469E+01 -.267E+01 -.212E+01 0.662E-01 0.220E-02 0.396E-03 0.990E-03
-.797E+02 0.188E+02 -.190E+02 0.807E+02 -.185E+02 0.186E+02 -.108E+01 -.274E+00 0.361E+00 0.982E-03 -.220E-03 0.239E-02
0.580E+02 0.927E+02 0.397E+00 -.585E+02 -.935E+02 -.113E+01 0.551E+00 0.764E+00 0.740E+00 0.898E-03 -.128E-02 0.128E-02
0.139E+03 0.971E+02 0.388E+02 -.142E+03 -.989E+02 -.390E+02 0.240E+01 0.177E+01 0.194E+00 -.126E-02 -.125E-02 0.809E-03
-.734E+01 0.752E+02 0.311E+01 0.981E+01 -.775E+02 -.580E+01 -.247E+01 0.224E+01 0.270E+01 0.113E-02 0.871E-04 0.165E-02
-.531E+02 0.453E+02 -.431E+02 0.543E+02 -.482E+02 0.402E+02 -.120E+01 0.288E+01 0.294E+01 0.157E-02 -.105E-02 0.195E-02
-.187E+02 0.114E+01 -.746E+02 0.158E+02 0.418E+01 0.767E+02 0.299E+01 -.534E+01 -.210E+01 -.428E-03 -.151E-03 0.156E-02
0.769E+02 0.657E+02 0.536E+02 -.787E+02 -.673E+02 -.550E+02 0.177E+01 0.163E+01 0.148E+01 0.262E-02 -.319E-03 0.283E-02
0.718E+02 0.627E+02 0.152E+02 -.738E+02 -.635E+02 -.155E+02 0.209E+01 0.829E+00 0.330E+00 0.132E-02 0.152E-02 0.286E-02
-.749E+02 0.332E+02 -.638E+02 0.782E+02 -.397E+02 0.625E+02 -.329E+01 0.657E+01 0.136E+01 -.658E-04 0.101E-02 0.874E-03
-.144E+03 -.663E+02 -.144E+03 0.146E+03 0.674E+02 0.145E+03 -.170E+01 -.119E+01 -.878E+00 0.321E-02 0.810E-03 0.189E-02
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.149E+03 -.257E+01 -.123E+00 -.147E+01 0.594E-03 0.112E-02 0.274E-02
-.476E+02 -.555E+02 0.336E+02 0.446E+02 0.553E+02 -.375E+02 0.299E+01 0.107E+00 0.389E+01 -.369E-02 0.444E-02 0.256E-02
0.102E+01 -.711E+02 -.456E+02 -.350E+00 0.723E+02 0.476E+02 -.663E+00 -.121E+01 -.198E+01 -.290E-02 0.518E-03 -.579E-03
0.118E+03 0.219E+01 0.136E+02 -.120E+03 -.330E+01 -.129E+02 0.202E+01 0.110E+01 -.759E+00 0.173E-02 -.629E-03 0.344E-02
-.213E+02 0.854E+01 0.832E+02 0.250E+02 -.120E+02 -.796E+02 -.368E+01 0.350E+01 -.363E+01 0.166E-02 0.122E-02 0.634E-03
-.844E+02 -.705E+02 0.157E+03 0.860E+02 0.711E+02 -.158E+03 -.160E+01 -.599E+00 0.141E+01 -.312E-02 0.971E-03 0.343E-02
-.136E+03 -.559E+02 0.693E+02 0.139E+03 0.557E+02 -.695E+02 -.317E+01 0.167E+00 0.121E+00 -.259E-02 0.392E-02 0.337E-02
0.409E+02 -.240E+02 0.554E+02 -.415E+02 0.284E+02 -.579E+02 0.591E+00 -.441E+01 0.249E+01 -.240E-02 -.352E-02 -.844E-03
0.998E+01 -.262E+02 -.196E+02 -.107E+02 0.277E+02 0.196E+02 0.707E+00 -.151E+01 0.468E-01 -.321E-03 -.140E-02 -.231E-04
-.760E+02 0.736E+01 0.111E+03 0.761E+02 -.648E+01 -.112E+03 -.677E-01 -.887E+00 0.139E+01 0.189E-02 -.306E-03 -.659E-03
-.160E+02 -.260E+02 0.958E+02 0.137E+02 0.300E+02 -.974E+02 0.232E+01 -.401E+01 0.157E+01 0.952E-03 -.400E-03 0.138E-02
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.893E+00 0.598E+00 0.296E+01 0.314E-02 0.846E-03 -.105E-02
-.104E+03 0.534E+02 0.797E+02 0.104E+03 -.541E+02 -.804E+02 -.517E+00 0.730E+00 0.722E+00 0.295E-02 0.699E-03 -.123E-02
-.438E+02 -.325E+01 -.802E+02 0.440E+02 0.293E+01 0.811E+02 -.198E+00 0.333E+00 -.828E+00 0.327E-02 -.281E-03 -.147E-04
0.246E+02 -.377E+02 -.136E+03 -.262E+02 0.386E+02 0.138E+03 0.161E+01 -.882E+00 -.267E+01 0.142E-02 -.313E-03 -.849E-03
-.176E+02 0.205E+02 -.453E+02 0.198E+02 -.241E+02 0.464E+02 -.225E+01 0.362E+01 -.111E+01 0.348E-02 0.911E-03 -.189E-03
-.274E+02 0.707E+02 0.361E+02 0.299E+02 -.738E+02 -.337E+02 -.251E+01 0.304E+01 -.234E+01 0.137E-02 -.372E-03 -.502E-03
0.401E+02 -.334E+02 0.618E+02 -.432E+02 0.383E+02 -.641E+02 0.315E+01 -.490E+01 0.234E+01 0.138E-02 0.112E-02 -.200E-02
0.658E+02 0.831E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.599E+00 0.163E+01 0.111E+01 0.869E-03 -.235E-03 -.265E-02
0.833E+02 0.479E+02 0.161E+03 -.843E+02 -.487E+02 -.163E+03 0.992E+00 0.846E+00 0.172E+01 -.781E-03 -.784E-03 -.206E-02
0.182E+02 0.143E+02 0.304E+02 -.139E+02 -.198E+02 -.290E+02 -.432E+01 0.550E+01 -.133E+01 -.872E-03 0.358E-03 -.216E-03
-.906E+01 -.110E+03 -.659E+02 0.937E+01 0.112E+03 0.671E+02 -.299E+00 -.190E+01 -.126E+01 -.764E-03 0.108E-02 -.294E-03
-.453E+02 -.959E+02 -.717E+02 0.462E+02 0.966E+02 0.731E+02 -.912E+00 -.691E+00 -.135E+01 0.121E-02 -.535E-03 -.136E-02
0.632E+02 -.351E+01 0.324E+02 -.673E+02 0.543E+01 -.389E+02 0.406E+01 -.192E+01 0.649E+01 -.108E-02 0.101E-02 -.231E-02
0.113E+03 -.477E+02 -.870E+02 -.115E+03 0.486E+02 0.889E+02 0.186E+01 -.989E+00 -.189E+01 -.225E-02 0.491E-03 -.287E-02
0.109E+03 -.736E+02 -.421E+02 -.110E+03 0.743E+02 0.417E+02 0.988E+00 -.697E+00 0.326E+00 -.109E-02 0.486E-03 -.385E-03
0.458E+02 -.437E+02 0.305E+02 -.471E+02 0.446E+02 -.323E+02 0.127E+01 -.835E+00 0.174E+01 0.104E-02 0.248E-02 -.151E-02
-.274E+02 0.443E+02 0.590E+02 0.271E+02 -.441E+02 -.601E+02 0.315E+00 -.217E+00 0.110E+01 -.251E-03 0.406E-02 -.328E-03
-.617E+02 0.711E+02 0.542E+02 0.627E+02 -.715E+02 -.555E+02 -.107E+01 0.450E+00 0.124E+01 -.206E-02 0.354E-02 0.515E-03
0.109E+03 0.543E+01 0.638E+02 -.114E+03 -.525E+01 -.653E+02 0.494E+01 -.182E+00 0.150E+01 -.119E-02 0.779E-03 -.445E-02
-.131E+03 0.352E+02 -.880E+01 0.139E+03 -.364E+02 0.772E+01 -.831E+01 0.116E+01 0.108E+01 0.281E-02 -.278E-02 -.433E-02
-.403E+02 0.383E+02 0.497E+02 0.421E+02 -.399E+02 -.528E+02 -.174E+01 0.159E+01 0.305E+01 0.192E-02 0.284E-02 -.259E-03
0.825E+02 -.718E+02 -.120E+03 -.835E+02 0.743E+02 0.125E+03 0.106E+01 -.247E+01 -.474E+01 -.498E-02 -.791E-03 0.431E-02
-.971E+02 -.140E+02 0.725E+02 0.101E+03 0.129E+02 -.748E+02 -.356E+01 0.106E+01 0.235E+01 -.159E-02 -.208E-03 0.426E-02
0.706E+02 0.136E+01 -.743E+02 -.690E+02 -.277E+01 0.763E+02 -.163E+01 0.140E+01 -.199E+01 -.366E-02 -.118E-02 0.292E-02
0.311E+02 0.621E+02 0.117E+03 -.328E+02 -.638E+02 -.120E+03 0.170E+01 0.169E+01 0.360E+01 -.456E-02 -.294E-02 0.507E-03
-.214E+00 0.221E+02 -.136E+03 0.573E+00 -.226E+02 0.141E+03 -.360E+00 0.507E+00 -.544E+01 0.204E-02 -.274E-02 0.245E-02
0.891E+01 0.882E+02 0.825E+02 -.117E+02 -.949E+02 -.848E+02 0.282E+01 0.669E+01 0.228E+01 -.153E-02 0.262E-02 -.242E-02
0.652E+02 -.290E+02 0.679E+02 -.662E+02 0.297E+02 -.697E+02 0.103E+01 -.670E+00 0.176E+01 0.626E-02 -.147E-02 -.306E-02
0.134E+03 0.931E+01 0.201E+02 -.158E+03 -.245E+02 0.100E+02 0.245E+02 0.152E+02 -.301E+02 -.455E-02 -.123E-01 0.506E-02
0.651E+02 0.173E+03 -.169E+03 -.848E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.373E-02 -.546E-03 -.762E-02
0.706E+02 -.186E+03 0.238E+03 -.808E+02 0.227E+03 -.273E+03 0.102E+02 -.413E+02 0.350E+02 -.660E-02 0.562E-03 0.770E-02
-.281E+02 0.286E+03 -.142E+03 0.371E+02 -.329E+03 0.176E+03 -.900E+01 0.434E+02 -.345E+02 0.878E-02 -.976E-02 -.114E-01
-.169E+03 -.277E+03 0.215E+02 0.183E+03 0.331E+03 -.290E+02 -.139E+02 -.534E+02 0.745E+01 0.436E-02 -.245E-02 -.410E-02
-.644E+02 -.240E+02 0.106E+03 0.845E+02 0.361E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 -.159E-02 0.157E-02 -.324E-02
-.107E+03 0.247E+03 -.118E+03 0.135E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.146E-02 0.345E-02 -.811E-02
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.809E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.480E-02 -.524E-04 -.970E-02
-.116E+03 0.833E+02 -.249E+03 0.159E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 -.110E-01 0.218E-02 -.328E-02
0.182E+03 -.205E+03 -.980E+02 -.214E+03 0.249E+03 0.888E+02 0.327E+02 -.442E+02 0.919E+01 -.118E-01 -.118E-01 0.192E-01
-.156E+03 -.253E+02 -.143E+03 0.187E+03 0.176E+02 0.171E+03 -.312E+02 0.766E+01 -.279E+02 0.981E-02 -.630E-02 0.204E-03
-.211E+02 0.216E+03 0.108E+02 -.580E+01 -.262E+03 -.209E+02 0.269E+02 0.459E+02 0.101E+02 0.106E-01 -.526E-02 0.279E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.227E+02 -.734E-02 0.456E-02 0.398E-02
0.347E+03 0.131E+03 0.885E+01 -.397E+03 -.151E+03 0.803E+00 0.501E+02 0.200E+02 -.966E+01 0.106E-02 -.243E-02 0.500E-02
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.303E+03 -.316E+02 -.355E+01 -.408E+02 -.952E-02 0.166E-01 0.166E-01
-.212E+03 -.568E+02 -.194E+03 0.233E+03 0.829E+02 0.219E+03 -.209E+02 -.261E+02 -.251E+02 -.174E-02 0.957E-02 -.816E-03
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.133E+02 -.133E-01 -.595E-02 -.281E-02
-.112E+03 -.673E+02 0.193E+03 0.156E+03 0.927E+02 -.213E+03 -.441E+02 -.253E+02 0.198E+02 -.106E-01 -.956E-06 -.924E-02
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.657E+01 0.505E+02 0.188E+02 -.925E+01 0.230E-02 0.805E-03 0.256E-02
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.159E+02 -.210E-02 -.105E-01 0.699E-02
0.113E+03 -.965E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.841E+01 -.276E+02 -.331E+02 -.752E-02 0.231E-02 0.123E-02
0.220E+03 0.545E+02 -.135E+03 -.245E+03 -.651E+02 0.181E+03 0.255E+02 0.106E+02 -.454E+02 -.126E-01 -.165E-01 -.112E-01
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.190E-03 -.438E-03 0.706E-02
0.890E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.103E-01 0.499E-02 0.138E-03
-.122E+02 0.817E+02 0.273E+03 0.194E+02 -.811E+02 -.329E+03 -.720E+01 -.596E+00 0.559E+02 0.211E-02 -.636E-02 -.937E-02
-.106E+02 -.424E+02 0.246E+01 0.109E+02 0.479E+02 -.474E+01 -.218E+00 -.554E+01 0.228E+01 -.100E-03 -.237E-04 0.310E-03
-.437E+01 0.565E+02 -.476E+02 0.385E+01 -.619E+02 0.501E+02 0.523E+00 0.535E+01 -.245E+01 0.298E-03 -.533E-03 -.441E-03
-.424E+02 -.143E+02 0.544E+02 0.458E+02 0.158E+02 -.589E+02 -.339E+01 -.148E+01 0.455E+01 0.568E-03 -.713E-04 -.251E-03
-.246E+02 -.426E+02 0.188E+02 0.284E+02 0.470E+02 -.184E+02 -.384E+01 -.439E+01 -.456E+00 -.143E-03 0.315E-03 0.458E-03
0.609E+02 0.207E+02 -.199E+02 -.645E+02 -.218E+02 0.242E+02 0.361E+01 0.113E+01 -.436E+01 -.250E-03 -.674E-03 0.119E-03
0.566E+02 0.469E+02 -.291E+01 -.605E+02 -.512E+02 0.235E+01 0.394E+01 0.426E+01 0.571E+00 0.190E-03 -.772E-03 -.128E-03
-.350E+02 0.260E+02 0.196E+02 0.386E+02 -.304E+02 -.214E+02 -.359E+01 0.432E+01 0.181E+01 -.150E-03 -.441E-03 -.362E-03
-.641E+02 -.489E+01 -.117E+01 0.699E+02 0.508E+01 0.171E+01 -.585E+01 -.190E+00 -.535E+00 0.362E-03 0.829E-04 -.526E-03
0.292E+02 -.354E+02 -.113E+02 -.325E+02 0.396E+02 0.136E+02 0.334E+01 -.423E+01 -.226E+01 -.381E-03 0.570E-03 -.252E-03
0.442E+02 0.716E+00 0.176E+02 -.500E+02 -.152E+01 -.176E+02 0.579E+01 0.801E+00 0.236E-01 -.418E-03 -.439E-03 -.197E-03
0.400E+02 -.230E+02 0.234E+01 -.442E+02 0.264E+02 -.488E+01 0.415E+01 -.336E+01 0.254E+01 -.510E-03 -.784E-03 0.439E-03
-.239E+02 0.314E+02 -.248E+02 0.281E+02 -.347E+02 0.274E+02 -.427E+01 0.330E+01 -.250E+01 0.159E-03 0.207E-04 -.673E-03
-.244E+01 0.382E+02 -.614E+02 0.256E+01 -.427E+02 0.654E+02 -.121E+00 0.450E+01 -.397E+01 0.139E-03 0.417E-03 0.408E-03
-.432E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.408E+01 0.258E+00 -.415E+01 -.178E-03 -.353E-04 -.212E-04
0.325E+02 -.253E+02 0.334E+02 -.328E+02 0.300E+02 -.371E+02 0.269E+00 -.470E+01 0.370E+01 -.609E-03 0.641E-03 0.461E-03
0.408E+02 -.274E+02 0.350E+02 -.452E+02 0.280E+02 -.389E+02 0.438E+01 -.597E+00 0.392E+01 -.576E-03 0.219E-03 0.118E-02
-.562E+02 0.216E+01 0.157E+02 0.605E+02 -.353E+01 -.194E+02 -.432E+01 0.137E+01 0.370E+01 0.321E-03 0.459E-03 -.663E-04
-.713E+02 -.912E+01 -.119E+02 0.769E+02 0.932E+01 0.135E+02 -.561E+01 -.204E+00 -.166E+01 -.154E-03 0.451E-03 0.235E-03
0.456E+02 -.286E+02 -.236E+02 -.499E+02 0.302E+02 0.272E+02 0.431E+01 -.156E+01 -.358E+01 -.626E-05 -.162E-03 0.244E-03
0.753E+02 -.226E+01 0.939E+01 -.808E+02 0.188E+01 -.111E+02 0.559E+01 0.375E+00 0.167E+01 -.325E-03 -.102E-03 -.134E-03
-.522E+02 -.367E+02 0.301E+02 0.569E+02 0.403E+02 -.304E+02 -.469E+01 -.361E+01 0.261E+00 -.700E-03 0.552E-03 -.256E-03
0.487E+02 0.326E+02 -.590E+01 -.534E+02 -.362E+02 0.612E+01 0.470E+01 0.359E+01 -.219E+00 -.341E-05 0.183E-03 -.781E-04
0.658E+02 0.178E+02 0.129E+02 -.700E+02 -.200E+02 -.166E+02 0.415E+01 0.219E+01 0.376E+01 -.126E-03 -.204E-03 -.144E-03
0.656E+02 0.126E+02 -.855E+01 -.711E+02 -.129E+02 0.101E+02 0.556E+01 0.255E+00 -.154E+01 -.199E-03 -.362E-03 0.579E-03
-.622E+02 -.321E+02 -.496E+02 0.663E+02 0.338E+02 0.535E+02 -.402E+01 -.166E+01 -.385E+01 0.906E-03 -.299E-03 -.400E-03
-.712E+02 -.835E+01 -.316E+02 0.770E+02 0.810E+01 0.303E+02 -.576E+01 0.252E+00 0.132E+01 0.867E-04 0.232E-03 -.379E-03
0.117E+02 -.702E+01 0.423E+02 -.109E+02 0.733E+01 -.482E+02 -.752E+00 -.305E+00 0.588E+01 0.473E-03 -.269E-03 -.842E-04
0.485E+02 -.338E+02 0.472E+02 -.524E+02 0.366E+02 -.506E+02 0.384E+01 -.281E+01 0.333E+01 -.251E-03 0.800E-04 -.749E-03
-.180E+01 0.147E+02 -.596E+02 0.133E+01 -.145E+02 0.653E+02 0.467E+00 -.219E+00 -.569E+01 0.140E-03 -.285E-03 0.557E-03
-.375E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.265E+01 -.320E+01 0.120E-03 -.206E-03 0.208E-03
-.405E+02 -.254E+02 -.975E+01 0.453E+02 0.290E+02 0.985E+01 -.473E+01 -.360E+01 -.102E+00 -.661E-04 -.548E-03 0.830E-05
0.557E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.185E+02 0.485E+01 0.339E+01 0.122E+00 -.607E-04 0.438E-05 0.123E-03
0.413E+02 0.313E+02 0.386E+02 -.446E+02 -.358E+02 -.410E+02 0.321E+01 0.447E+01 0.242E+01 0.904E-04 -.598E-03 0.166E-03
0.479E+02 0.297E+02 0.114E+02 -.538E+02 -.297E+02 -.122E+02 0.589E+01 0.495E-01 0.832E+00 -.638E-03 0.802E-03 0.677E-03
-.455E+02 -.333E+02 -.477E+02 0.483E+02 0.376E+02 0.505E+02 -.280E+01 -.427E+01 -.279E+01 0.672E-03 0.959E-05 0.245E-03
-.680E+02 -.699E+01 -.524E+02 0.737E+02 0.634E+01 0.540E+02 -.575E+01 0.647E+00 -.156E+01 -.225E-04 0.129E-03 0.708E-03
0.622E+01 -.261E+02 -.576E+02 -.791E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.517E+01 -.274E-03 -.211E-03 -.425E-03
0.734E+02 0.116E+02 -.783E-01 -.791E+02 -.124E+02 0.122E+01 0.572E+01 0.801E+00 -.114E+01 -.229E-03 -.270E-04 0.225E-03
-.340E+02 -.271E+02 0.654E+02 0.356E+02 0.296E+02 -.705E+02 -.151E+01 -.250E+01 0.515E+01 0.238E-03 0.512E-03 -.649E-03
-.416E+02 -.184E+02 0.144E+02 0.473E+02 0.195E+02 -.154E+02 -.576E+01 -.109E+01 0.995E+00 0.579E-03 0.774E-03 0.605E-03
-.408E+02 0.216E+02 0.633E+02 0.432E+02 -.229E+02 -.686E+02 -.234E+01 0.134E+01 0.525E+01 0.490E-03 0.279E-03 0.206E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 0.190E-03 -.508E-04 -.759E-04
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.549E+02 -.579E+02 0.641E-01 0.503E+01 0.301E+01 0.728E-04 -.516E-05 -.789E-03
0.380E+02 0.217E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.638E+00 0.463E+01 -.276E-04 -.141E-04 -.399E-04
-.241E+00 -.462E+02 -.371E+02 0.138E+00 0.512E+02 0.401E+02 0.102E+00 -.507E+01 -.294E+01 -.182E-03 0.254E-03 0.110E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.508E+00 -.476E+01 0.491E-03 0.224E-04 0.802E-04
0.381E+02 -.159E+02 -.447E+02 -.401E+02 0.173E+02 0.500E+02 0.208E+01 -.136E+01 -.535E+01 -.102E-02 0.521E-03 -.133E-03
0.441E+02 -.293E+02 -.178E+02 -.490E+02 0.324E+02 0.183E+02 0.483E+01 -.310E+01 -.446E+00 -.192E-03 -.739E-04 -.742E-03
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.301E+02 -.221E+01 0.149E+01 0.508E+01 0.132E-03 0.720E-03 -.777E-04
-.401E+02 0.357E+02 0.210E+02 0.451E+02 -.386E+02 -.215E+02 -.496E+01 0.290E+01 0.482E+00 0.277E-03 0.209E-03 0.143E-03
0.562E+02 0.251E+01 0.317E+02 -.618E+02 -.436E+01 -.360E+02 0.558E+01 0.184E+01 0.432E+01 0.337E-03 0.268E-03 0.240E-03
0.986E+01 -.184E+02 0.179E+02 -.128E+02 0.202E+02 -.227E+02 0.292E+01 -.182E+01 0.485E+01 0.465E-03 0.419E-03 -.340E-04
-----------------------------------------------------------------------------------------------
0.895E+01 0.486E+01 0.606E+02 -.213E-13 0.120E-11 -.931E-12 -.893E+01 -.487E+01 -.606E+02 -.530E-01 -.320E-01 0.267E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67042 5.99144 11.87652 -0.000945 -0.002653 -0.000973
0.30014 6.68836 12.47289 -0.004313 -0.006960 -0.003292
0.38809 7.96234 11.89371 -0.002136 -0.005816 -0.004525
12.84659 8.07844 10.86319 0.002507 -0.002439 -0.000489
1.31345 8.90481 12.32616 -0.002648 -0.008097 -0.003773
2.12724 8.48742 13.37245 0.006017 0.002640 0.000484
2.05280 7.20454 0.46276 0.002340 -0.000262 0.002005
1.14301 6.25261 0.01913 -0.003090 0.004676 -0.005622
2.90575 7.17344 1.67782 0.002225 -0.001639 0.006514
3.02356 9.31689 0.74101 0.005252 0.000459 0.006838
3.67183 9.06849 3.10753 0.009598 0.006392 0.003966
4.61031 10.08899 3.24771 0.007586 0.008168 0.005288
4.70022 10.80078 4.44559 -0.001277 0.002447 0.002286
3.84479 10.47150 5.49530 -0.002251 0.002750 0.001158
2.91232 9.43415 5.36381 -0.003923 0.000863 -0.007540
2.82608 8.73365 4.17438 0.002507 0.004031 -0.005333
4.49061 12.27431 7.01556 -0.000414 -0.000138 0.007227
5.87920 12.37510 7.04946 -0.000816 0.002812 -0.006014
6.46230 0.03240 7.62521 0.000849 -0.000293 -0.001073
5.65277 1.04073 8.15172 0.001707 -0.001407 0.002149
4.25993 0.94620 8.07491 0.002567 0.002482 -0.000055
3.68373 13.29640 7.50360 0.011522 0.011760 -0.003809
7.21300 2.06405 9.84410 0.005931 -0.003089 0.003813
7.33389 3.43346 10.41613 -0.006441 0.002154 0.000751
6.37320 4.24869 9.80952 -0.001892 -0.003780 -0.001954
5.68104 3.45221 8.77379 0.000297 -0.009652 -0.007479
6.17191 5.58010 10.16140 0.002303 0.003398 0.001741
7.04961 6.06234 11.12430 0.008459 -0.000115 -0.000640
8.02897 5.25402 11.70751 0.006087 0.005323 0.004476
8.19626 3.90905 11.39771 0.000161 -0.000446 0.002440
8.88673 6.10604 12.55849 0.003968 0.008873 0.006976
7.24797 7.45554 11.60759 -0.006978 0.006961 -0.004393
9.31219 8.56460 12.54977 0.006120 -0.006597 0.000046
10.31538 8.50330 0.05258 0.001914 0.000434 0.000698
11.30838 9.47296 0.08301 -0.000940 0.008710 -0.001387
11.28101 10.52841 12.64591 0.010664 -0.000696 -0.009075
10.24572 10.63536 11.71732 0.001408 -0.000764 -0.000235
9.26268 9.65237 11.66265 0.005036 -0.008027 0.000233
12.64187 11.96732 0.42399 -0.001884 0.010419 -0.007910
0.44415 12.09960 0.79711 0.005067 -0.004708 0.001247
0.76497 12.49888 2.10054 0.000722 0.001667 0.008786
13.27357 12.79915 2.99412 -0.007044 0.006409 0.007399
11.93885 12.77581 2.56547 0.000095 -0.000757 -0.007448
11.61754 12.34682 1.29389 0.013251 -0.004158 0.001988
12.61846 12.31985 5.28827 -0.004533 -0.005200 0.009511
12.67675 13.03159 6.57060 0.001969 0.001186 -0.004223
0.19581 0.47745 6.50648 0.000030 -0.004519 -0.009741
0.67672 0.53061 5.08095 0.004816 -0.007652 -0.010006
0.61772 1.16578 7.64138 -0.000110 0.000209 -0.003670
13.38668 0.96206 8.79096 -0.008996 -0.008972 0.000807
12.22147 0.20026 8.76616 -0.014348 0.003832 -0.002411
11.85293 12.89163 7.67590 0.000521 -0.001780 -0.003894
11.52295 0.31005 10.05926 0.006027 0.006040 -0.002042
0.04807 1.48970 10.20488 -0.013083 0.011496 0.009724
11.98529 1.47665 12.21860 -0.003374 -0.004515 -0.006274
10.63419 1.48857 12.61338 -0.012269 0.000111 0.002877
10.26405 1.93399 0.41085 0.002773 0.004561 0.003808
11.23280 2.40151 1.30072 0.000407 -0.006070 0.004026
12.57974 2.36622 0.93120 0.002157 -0.001192 -0.009998
12.95719 1.89593 13.14683 -0.005427 -0.005798 -0.006348
9.83155 3.39056 3.06101 -0.001360 0.004708 0.003286
8.87977 4.03285 2.26113 0.001817 -0.005469 -0.003506
7.81116 4.71136 2.85435 0.004080 -0.001848 -0.001138
7.68216 4.75347 4.24129 0.001468 0.008408 -0.011748
8.62933 4.09368 5.03783 -0.005629 0.007175 0.001113
9.69228 3.41229 4.45734 -0.009449 0.003641 0.000362
5.44376 5.37575 5.40457 -0.000843 0.003271 -0.000464
5.16374 6.51612 6.35294 0.002962 0.008610 0.000459
6.27260 7.37099 6.34796 0.011619 -0.002417 -0.009571
7.22109 6.88284 5.32359 -0.004167 -0.005163 -0.013043
6.41581 8.45252 7.21431 -0.008070 0.001061 0.001701
5.34304 8.66111 8.06963 -0.008947 -0.009528 0.001771
4.18978 7.87477 8.02618 -0.016773 0.002410 0.004811
4.06777 6.77002 7.17892 -0.000461 -0.000398 0.001504
3.18444 8.49814 8.93535 -0.000907 -0.002284 0.006760
5.14054 9.76014 9.04474 0.004375 0.007175 0.001754
3.07528 10.79078 10.01012 0.001800 -0.012121 -0.001767
1.71096 10.94157 9.73877 -0.010557 -0.000878 0.005046
1.03706 12.10820 10.09093 0.002084 0.006288 0.003900
1.73669 13.18994 10.63381 0.002426 -0.000867 0.006593
3.06771 12.99731 11.01972 0.007029 -0.007565 0.001873
3.73029 11.80278 10.73461 -0.006458 -0.009161 -0.000947
1.49670 3.64020 10.05002 0.022600 -0.000202 0.014725
0.09534 3.06521 10.20585 0.007021 0.008894 0.002952
12.63588 3.59373 9.21967 0.001854 -0.005682 -0.002237
13.03289 4.30933 8.14136 -0.000282 0.008664 -0.011006
0.90415 4.53175 7.86144 0.001722 0.001844 -0.002692
1.86231 4.18477 8.75112 -0.004352 -0.011130 -0.015145
11.14287 5.87487 7.93252 -0.000677 -0.009081 0.004491
10.92773 6.99885 7.01545 0.004685 -0.005322 0.001780
11.57271 6.71556 5.80258 0.002223 -0.006404 0.003018
12.36562 5.47374 5.99028 -0.004329 -0.009842 -0.001048
11.44302 7.54004 4.68706 -0.000464 -0.001229 0.006517
10.68025 8.68381 4.90167 -0.003082 0.001991 0.003898
10.15568 9.01330 6.15355 -0.000422 0.010813 0.003242
10.23743 8.17775 7.25541 0.002843 -0.000645 -0.002196
9.37695 10.26069 6.02983 -0.005689 0.003807 -0.004268
10.14808 9.66964 3.92360 0.004345 -0.001795 0.008830
8.65840 11.69579 4.14797 -0.004724 -0.001959 0.002372
7.86103 11.58174 3.00461 -0.000005 0.000425 0.003573
7.06457 12.65117 2.59356 0.004165 0.003565 0.001616
7.06680 0.36833 3.33915 0.004072 -0.002478 0.001919
7.90798 0.49572 4.45020 0.005798 0.004583 0.003058
8.70395 12.90752 4.85001 0.000150 -0.003209 0.000549
5.61351 1.72506 1.94509 0.002629 0.003636 0.004474
4.42469 2.45236 2.05332 -0.001084 0.003658 0.007374
3.77925 2.86449 0.89037 0.002780 0.000993 0.003967
4.30129 2.54521 13.10392 -0.000906 0.001026 0.001094
5.48699 1.81560 13.01971 0.000821 -0.004861 0.003054
6.16304 1.41219 0.69991 -0.006212 0.001463 -0.000031
12.13086 6.88437 10.95989 -0.001919 -0.003201 0.003921
3.40706 8.49160 1.83440 0.000050 0.003318 0.005659
6.21402 2.15138 8.83897 -0.003216 0.001078 0.001360
8.45157 7.44443 12.35716 0.004359 0.004747 -0.006818
13.45367 13.01390 4.39322 -0.001605 -0.001332 0.007795
12.34719 1.05436 10.90399 -0.005038 -0.002955 -0.000167
6.75609 5.63072 4.89986 0.007654 -0.010906 0.005554
3.78194 9.66710 9.47529 0.001600 -0.002299 -0.006897
12.11395 5.04305 7.33828 0.000524 0.000941 -0.001791
9.35612 10.57855 4.66768 -0.002903 -0.004206 -0.001246
3.80878 11.10020 6.71544 0.003365 0.008734 -0.001240
12.24561 4.86989 12.12357 -0.004226 0.003489 -0.006619
12.60756 8.98418 10.07676 -0.009466 -0.010662 -0.004869
3.10610 6.24244 2.44268 0.002984 0.002355 0.014473
3.33015 10.49000 0.59895 0.005086 0.003610 0.009544
12.31432 11.46939 12.64001 -0.003492 0.000179 0.002400
7.79795 1.04917 10.18113 0.000094 0.002647 0.007857
4.82050 3.82921 7.98991 -0.001239 0.001797 -0.004262
9.80642 5.74287 13.27422 0.000780 -0.000543 -0.004782
6.53832 8.42816 11.39864 -0.001912 -0.006188 -0.014417
10.98175 2.77994 2.61242 -0.012302 -0.000126 -0.003998
12.00233 11.29038 5.04654 -0.000503 0.003836 -0.003918
1.50788 1.26457 4.57850 0.002364 -0.001287 0.005870
10.41057 13.32228 10.30598 0.001569 -0.001806 -0.001784
2.26299 3.70782 11.01792 0.000856 -0.009970 -0.013295
1.23087 1.00549 10.84611 0.001284 -0.003912 -0.008739
4.74670 4.42689 5.11155 -0.012536 -0.006138 0.006768
8.21806 7.44225 4.88834 0.009782 0.008397 0.005758
2.04705 8.09413 9.14761 -0.005820 0.003372 -0.001324
5.95088 10.60040 9.38921 0.004882 0.000702 -0.010095
6.23636 1.43835 3.14707 0.006182 0.003199 0.002677
10.59300 5.66625 9.01274 -0.004083 0.010453 0.002601
13.11446 4.91101 5.21106 -0.001279 0.002173 0.002782
8.81782 10.87626 6.93408 -0.004314 -0.001176 0.007103
10.29348 9.69170 2.71629 -0.003869 0.000728 0.001248
1.35539 9.91175 11.91691 0.004652 0.000109 0.001057
1.04795 5.26586 0.47291 0.001011 0.001044 0.007218
5.24760 10.35633 2.40732 -0.003519 -0.001546 0.000643
5.41369 11.61748 4.54123 -0.003158 -0.005134 -0.005956
2.23451 9.21775 6.19015 0.003056 0.009377 0.001117
2.08317 7.94479 4.05865 -0.006124 0.004733 0.009269
6.52121 11.56867 6.70135 0.002375 0.008561 0.006344
7.54629 0.08705 7.71333 -0.008013 0.001450 0.004714
3.63750 1.72902 8.50141 -0.010339 0.001450 0.003275
2.60561 13.15636 7.49556 0.006383 -0.001305 0.000332
5.40968 6.20016 9.69207 0.003767 -0.001118 -0.005655
8.97429 3.29927 11.85720 0.000091 0.002442 0.004257
10.33543 7.69314 0.77320 -0.000447 -0.001278 0.003291
12.08298 9.42498 0.84679 0.002692 0.006066 -0.000413
10.20325 11.48505 11.03865 0.010728 0.000734 -0.003733
8.46015 9.74373 10.93149 0.009026 -0.003327 -0.004027
1.24065 11.84086 0.09915 -0.004414 -0.000941 0.007627
1.80783 12.53446 2.41764 -0.002523 -0.005623 -0.002873
11.14266 13.06995 3.24862 -0.002384 0.001827 0.000301
10.57773 12.27836 0.97684 0.008080 0.002776 0.005832
1.48258 1.82688 7.61011 0.004516 -0.002499 0.002111
10.98642 12.22826 7.70589 0.006331 0.001953 0.000351
9.86995 1.11271 11.93545 0.002113 0.003793 -0.000595
9.21513 1.89163 0.70455 0.013347 0.003748 -0.010667
13.33639 2.68316 1.65101 -0.005289 0.000266 -0.003822
0.47815 1.85515 12.89545 -0.003671 0.003436 0.005262
9.00884 4.07092 1.18267 -0.003228 -0.000183 0.001733
7.09334 5.24318 2.22807 -0.006477 0.004646 0.008623
8.53982 4.13912 6.12553 0.001052 0.002637 0.005039
10.44218 2.91039 5.07106 0.000047 0.001369 -0.011999
7.28973 9.10386 7.22452 -0.000873 -0.001934 -0.000636
3.17346 6.15102 7.15794 -0.006576 0.002749 0.003951
1.13885 10.13729 9.28389 -0.007412 -0.001123 -0.010642
13.50549 12.12840 9.93069 -0.000228 -0.004141 -0.002992
3.59391 0.32990 11.53666 -0.003443 -0.004134 -0.003390
4.77037 11.68756 11.02836 -0.011338 -0.002191 -0.007993
13.30341 3.36639 11.21611 0.008087 -0.002000 -0.009022
11.57929 3.42724 9.42601 0.006525 0.003410 -0.002217
1.17484 5.01167 6.92061 0.002487 -0.002881 -0.002629
2.91556 4.39702 8.56960 -0.009228 -0.002612 0.000169
11.87812 7.29230 3.71836 -0.001773 -0.002383 -0.002165
9.78563 8.42059 8.21748 -0.002581 0.003032 0.001109
7.83796 10.64348 2.45099 0.004398 -0.007135 0.004817
6.40966 12.53431 1.73134 -0.000461 0.000917 0.002075
7.89481 1.43328 5.00243 -0.001052 -0.001528 -0.000447
9.33588 13.00446 5.73077 -0.001202 -0.003706 -0.001081
4.03917 2.70029 3.04316 0.004027 0.001886 0.007595
2.86046 3.44800 0.97060 0.006787 -0.004209 0.002925
5.90475 1.54209 12.05062 -0.005273 -0.005051 -0.003746
7.10166 0.86545 0.62030 0.000134 -0.004184 -0.003566
11.34692 6.63193 10.34967 -0.000679 -0.004739 -0.000471
3.77997 2.86977 12.20557 -0.010952 0.003798 -0.007672
-----------------------------------------------------------------------------------
total drift: -0.028375 -0.036675 0.045533
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6128767039 eV
energy without entropy= -1428.6613728953 energy(sigma->0) = -1428.62904210
d Force = 0.3603505E-03[ 0.246E-03, 0.475E-03] d Energy = 0.3768665E-03-0.165E-04
d Force =-0.1571060E+01[-0.157E+01,-0.157E+01] d Ewald =-0.1571060E+01 0.629E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000377 1 .order -0.000360 -0.000475 -0.000246
(g-gl).g = 0.139E-02 g.g = 0.186E-02 gl.gl = 0.212E-02
g(Force) = 0.186E-02 g(Stress)= 0.000E+00 ortho =-0.124E-03
gamma = 0.65457
trial = 0.26660
opt step = 0.55354 (harmonic = 0.55354) maximal distance =0.00167075
next E = -1428.612993 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3919765E-04 (-0.8899784E-02)
number of electron 691.9999989 magnetization
augmentation part 29.5060114 magnetization
free energy = -0.142861284733E+04 energy without entropy= -0.142866136110E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1496820E-03 (-0.1950122E-03)
number of electron 691.9999989 magnetization
augmentation part 29.5061826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
0.9675
free energy = -0.142861299701E+04 energy without entropy= -0.142866157147E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1016458E-04 (-0.5637211E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5061100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
0.9978 1.9610
free energy = -0.142861298684E+04 energy without entropy= -0.142866157176E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5638067E-06 (-0.2739890E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5061100 magnetization
free energy = -0.142861298741E+04 energy without entropy= -0.142866158640E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1528 2 -55.2400 3 -55.2571 4 -57.1740 5 -55.1030
6 -55.3062 7 -55.3228 8 -55.2080 9 -57.2447 10 -57.2651
11 -55.3590 12 -54.4434 13 -54.3255 14 -55.8763 15 -54.3794
16 -54.4936 17 -55.6897 18 -54.2698 19 -54.3670 20 -55.4139
21 -54.4180 22 -54.2599 23 -57.4327 24 -55.5447 25 -55.5416
26 -57.4790 27 -55.4449 28 -55.5513 29 -55.5162 30 -55.3648
31 -57.4100 32 -57.4557 33 -55.3308 34 -54.1326 35 -54.0857
36 -55.4462 37 -53.8975 38 -54.1581 39 -55.5883 40 -54.1563
41 -54.3234 42 -55.2708 43 -54.2823 44 -54.1401 45 -57.3174
46 -55.3451 47 -55.4277 48 -57.3139 49 -55.2964 50 -55.4988
51 -55.2664 52 -55.2131 53 -56.9564 54 -57.5095 55 -55.3889
56 -54.2181 57 -54.3086 58 -55.7165 59 -54.1931 60 -54.2899
61 -55.9975 62 -54.4012 63 -54.5775 64 -55.4225 65 -54.6815
66 -54.5265 67 -57.2363 68 -55.4072 69 -55.4062 70 -57.2947
71 -55.2466 72 -55.3521 73 -55.3989 74 -55.3291 75 -57.3411
76 -57.1848 77 -55.3284 78 -54.1865 79 -54.2407 80 -55.7653
81 -54.1510 82 -54.2051 83 -56.4588 84 -55.0444 85 -55.0395
86 -56.0546 87 -55.1920 88 -54.6340 89 -57.8767 90 -55.6094
91 -55.6161 92 -57.7291 93 -55.4238 94 -55.4501 95 -55.4326
96 -55.4106 97 -57.3549 98 -57.3023 99 -55.4579 100 -54.5543
101 -54.4416 102 -55.8729 103 -54.3239 104 -54.5320 105 -55.4741
106 -53.8008 107 -53.8633 108 -53.6689 109 -53.9945 110 -54.0595
111 -70.2773 112 -70.6210 113 -70.9174 114 -70.8785 115 -70.6996
116 -70.5766 117 -70.6084 118 -70.7079 119 -71.1970 120 -70.8026
121 -77.2680 122 -75.8460 123 -75.8180 124 -75.9474 125 -76.0036
126 -76.8722 127 -76.1036 128 -76.1999 129 -76.1487 130 -76.1570
131 -77.3146 132 -76.0943 133 -75.9482 134 -75.5386 135 -75.7603
136 -77.1997 137 -75.8688 138 -76.0287 139 -76.0258 140 -75.8891
141 -77.1400 142 -76.6957 143 -76.4497 144 -76.0696 145 -75.9938
146 -37.9675 147 -38.1160 148 -37.6284 149 -37.6379 150 -37.7610
151 -37.7732 152 -37.4916 153 -37.5103 154 -37.7543 155 -37.6589
156 -38.4157 157 -38.2251 158 -37.2943 159 -37.4219 160 -36.9704
161 -37.2916 162 -37.3487 163 -37.4312 164 -37.5884 165 -37.4526
166 -38.2962 167 -38.1256 168 -37.2549 169 -37.7329 170 -37.4217
171 -37.4467 172 -37.6292 173 -37.7378 174 -38.0432 175 -37.8753
176 -38.1781 177 -38.2705 178 -37.2828 179 -37.6882 180 -37.3818
181 -37.2111 182 -37.8810 183 -38.1188 184 -38.1969 185 -37.7519
186 -38.3376 187 -38.3730 188 -37.7125 189 -37.7532 190 -37.6055
191 -37.8211 192 -36.8984 193 -37.0507 194 -37.3505 195 -37.5891
196 -39.8541 197 -36.8345
E-fermi : -0.4010 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9874 2.00000
2 -22.6734 2.00000
3 -22.6610 2.00000
4 -22.6289 2.00000
5 -22.6226 2.00000
6 -22.5763 2.00000
7 -22.5641 2.00000
8 -22.5361 2.00000
9 -22.4637 2.00000
10 -22.4443 2.00000
11 -22.4073 2.00000
12 -22.3993 2.00000
13 -22.3569 2.00000
14 -22.2927 2.00000
15 -22.2244 2.00000
16 -22.1061 2.00000
17 -22.0856 2.00000
18 -21.9835 2.00000
19 -21.9329 2.00000
20 -21.8968 2.00000
21 -21.8867 2.00000
22 -21.8764 2.00000
23 -21.8007 2.00000
24 -21.7403 2.00000
25 -21.4948 2.00000
26 -20.2735 2.00000
27 -19.9523 2.00000
28 -19.8890 2.00000
29 -19.8730 2.00000
30 -19.7729 2.00000
31 -19.7346 2.00000
32 -19.7345 2.00000
33 -19.6987 2.00000
34 -19.6545 2.00000
35 -19.3865 2.00000
36 -18.1648 2.00000
37 -18.1080 2.00000
38 -17.9761 2.00000
39 -17.9369 2.00000
40 -17.7564 2.00000
41 -17.2816 2.00000
42 -17.1351 2.00000
43 -17.1172 2.00000
44 -16.9765 2.00000
45 -16.9053 2.00000
46 -16.8469 2.00000
47 -16.7687 2.00000
48 -16.6915 2.00000
49 -16.5936 2.00000
50 -16.4072 2.00000
51 -16.0219 2.00000
52 -15.9577 2.00000
53 -15.8640 2.00000
54 -15.7557 2.00000
55 -15.6252 2.00000
56 -15.3631 2.00000
57 -15.2752 2.00000
58 -15.2589 2.00000
59 -15.0735 2.00000
60 -15.0125 2.00000
61 -14.9921 2.00000
62 -14.7841 2.00000
63 -14.7532 2.00000
64 -14.7253 2.00000
65 -14.4250 2.00000
66 -14.3366 2.00000
67 -14.2949 2.00000
68 -14.2220 2.00000
69 -14.1995 2.00000
70 -14.1771 2.00000
71 -14.0870 2.00000
72 -14.0316 2.00000
73 -13.9901 2.00000
74 -13.9738 2.00000
75 -13.9299 2.00000
76 -13.8724 2.00000
77 -13.7165 2.00000
78 -13.6497 2.00000
79 -13.4951 2.00000
80 -13.3886 2.00000
81 -13.0443 2.00000
82 -12.9237 2.00000
83 -12.8834 2.00000
84 -12.7900 2.00000
85 -12.6647 2.00000
86 -12.5685 2.00000
87 -12.5530 2.00000
88 -12.5060 2.00000
89 -12.4502 2.00000
90 -12.2895 2.00000
91 -12.1721 2.00000
92 -12.0006 2.00000
93 -11.9694 2.00000
94 -11.7440 2.00000
95 -11.7050 2.00000
96 -11.6229 2.00000
97 -11.4631 2.00000
98 -11.4510 2.00000
99 -11.3249 2.00000
100 -11.2118 2.00000
101 -11.1693 2.00000
102 -11.0742 2.00000
103 -11.0429 2.00000
104 -10.9973 2.00000
105 -10.9769 2.00000
106 -10.8991 2.00000
107 -10.8375 2.00000
108 -10.6893 2.00000
109 -10.6523 2.00000
110 -10.5727 2.00000
111 -10.5482 2.00000
112 -10.5317 2.00000
113 -10.4237 2.00000
114 -10.3791 2.00000
115 -10.3380 2.00000
116 -10.2714 2.00000
117 -10.2682 2.00000
118 -10.2042 2.00000
119 -10.1869 2.00000
120 -10.1071 2.00000
121 -10.0570 2.00000
122 -10.0071 2.00000
123 -9.9224 2.00000
124 -9.8021 2.00000
125 -9.7150 2.00000
126 -9.5730 2.00000
127 -9.4742 2.00000
128 -9.4207 2.00000
129 -9.3316 2.00000
130 -9.2207 2.00000
131 -9.1758 2.00000
132 -9.1167 2.00000
133 -9.0976 2.00000
134 -9.0430 2.00000
135 -8.9515 2.00000
136 -8.8615 2.00000
137 -8.8186 2.00000
138 -8.8036 2.00000
139 -8.7895 2.00000
140 -8.7076 2.00000
141 -8.6975 2.00000
142 -8.4687 2.00000
143 -8.4049 2.00000
144 -8.3505 2.00000
145 -8.2840 2.00000
146 -8.1404 2.00000
147 -8.1058 2.00000
148 -8.0829 2.00000
149 -8.0112 2.00000
150 -7.9046 2.00000
151 -7.8620 2.00000
152 -7.8431 2.00000
153 -7.7988 2.00000
154 -7.7863 2.00000
155 -7.7122 2.00000
156 -7.6706 2.00000
157 -7.6255 2.00000
158 -7.5727 2.00000
159 -7.5259 2.00000
160 -7.4250 2.00000
161 -7.3893 2.00000
162 -7.3440 2.00000
163 -7.2985 2.00000
164 -7.2162 2.00000
165 -7.1955 2.00000
166 -7.1601 2.00000
167 -7.1406 2.00000
168 -7.1228 2.00000
169 -7.1172 2.00000
170 -7.1011 2.00000
171 -7.0555 2.00000
172 -7.0336 2.00000
173 -7.0232 2.00000
174 -7.0037 2.00000
175 -6.9637 2.00000
176 -6.9369 2.00000
177 -6.9134 2.00000
178 -6.8907 2.00000
179 -6.8557 2.00000
180 -6.8240 2.00000
181 -6.8132 2.00000
182 -6.7964 2.00000
183 -6.7486 2.00000
184 -6.7422 2.00000
185 -6.6914 2.00000
186 -6.6856 2.00000
187 -6.6593 2.00000
188 -6.6369 2.00000
189 -6.5898 2.00000
190 -6.5720 2.00000
191 -6.5250 2.00000
192 -6.4779 2.00000
193 -6.4595 2.00000
194 -6.4396 2.00000
195 -6.3989 2.00000
196 -6.3797 2.00000
197 -6.3776 2.00000
198 -6.3555 2.00000
199 -6.3358 2.00000
200 -6.2935 2.00000
201 -6.2696 2.00000
202 -6.2277 2.00000
203 -6.1970 2.00000
204 -6.1830 2.00000
205 -6.1465 2.00000
206 -6.1275 2.00000
207 -6.1058 2.00000
208 -6.0979 2.00000
209 -6.0518 2.00000
210 -6.0275 2.00000
211 -6.0059 2.00000
212 -5.9934 2.00000
213 -5.9520 2.00000
214 -5.9440 2.00000
215 -5.9203 2.00000
216 -5.9066 2.00000
217 -5.8906 2.00000
218 -5.8698 2.00000
219 -5.8524 2.00000
220 -5.8266 2.00000
221 -5.7998 2.00000
222 -5.7696 2.00000
223 -5.7568 2.00000
224 -5.7122 2.00000
225 -5.6940 2.00000
226 -5.6830 2.00000
227 -5.6392 2.00000
228 -5.6172 2.00000
229 -5.5772 2.00000
230 -5.5512 2.00000
231 -5.5327 2.00000
232 -5.5205 2.00000
233 -5.5167 2.00000
234 -5.4617 2.00000
235 -5.4515 2.00000
236 -5.3995 2.00000
237 -5.3795 2.00000
238 -5.3588 2.00000
239 -5.3305 2.00000
240 -5.3102 2.00000
241 -5.2861 2.00000
242 -5.2574 2.00000
243 -5.2404 2.00000
244 -5.2098 2.00000
245 -5.1917 2.00000
246 -5.1801 2.00000
247 -5.1201 2.00000
248 -5.1038 2.00000
249 -5.0944 2.00000
250 -5.0787 2.00000
251 -5.0578 2.00000
252 -5.0129 2.00000
253 -4.9800 2.00000
254 -4.9666 2.00000
255 -4.9403 2.00000
256 -4.9184 2.00000
257 -4.8533 2.00000
258 -4.8424 2.00000
259 -4.8194 2.00000
260 -4.7846 2.00000
261 -4.7718 2.00000
262 -4.7385 2.00000
263 -4.6957 2.00000
264 -4.6452 2.00000
265 -4.6301 2.00000
266 -4.5631 2.00000
267 -4.4921 2.00000
268 -4.4004 2.00000
269 -4.3428 2.00000
270 -4.3180 2.00000
271 -4.2950 2.00000
272 -4.1481 2.00000
273 -4.1454 2.00000
274 -4.1114 2.00000
275 -4.0811 2.00000
276 -3.9933 2.00000
277 -3.9920 2.00000
278 -3.8697 2.00000
279 -3.8155 2.00000
280 -3.7145 2.00000
281 -3.6091 2.00000
282 -3.5662 2.00000
283 -3.4519 2.00000
284 -3.4446 2.00000
285 -3.4265 2.00000
286 -3.4088 2.00000
287 -3.2730 2.00000
288 -3.1351 2.00000
289 -3.0665 2.00000
290 -2.9887 2.00000
291 -2.9332 2.00000
292 -2.9063 2.00000
293 -2.8756 2.00000
294 -2.8703 2.00000
295 -2.8505 2.00000
296 -2.8154 2.00000
297 -2.7845 2.00000
298 -2.7570 2.00000
299 -2.7441 2.00000
300 -2.6833 2.00000
301 -2.6385 2.00000
302 -2.6296 2.00000
303 -2.6016 2.00000
304 -2.5638 2.00000
305 -2.5170 2.00000
306 -2.4957 2.00000
307 -2.4760 2.00000
308 -2.3922 2.00000
309 -2.3802 2.00000
310 -2.3741 2.00000
311 -2.3580 2.00000
312 -2.3229 2.00000
313 -2.3008 2.00000
314 -2.2946 2.00000
315 -2.2369 2.00000
316 -2.2229 2.00000
317 -2.1919 2.00000
318 -2.0774 2.00000
319 -1.9916 2.00000
320 -1.9404 2.00000
321 -1.8977 2.00000
322 -1.8641 2.00000
323 -1.8509 2.00000
324 -1.8185 2.00000
325 -1.8073 2.00000
326 -1.7947 2.00000
327 -1.7783 2.00000
328 -1.7475 2.00000
329 -1.6895 2.00000
330 -1.6477 2.00000
331 -1.6426 2.00000
332 -1.5653 2.00000
333 -1.5553 2.00000
334 -1.5085 2.00000
335 -1.5003 2.00000
336 -1.4732 2.00000
337 -1.4565 2.00000
338 -1.4138 2.00000
339 -1.3935 2.00000
340 -1.3175 2.00000
341 -1.2107 2.00000
342 -0.9013 2.00230
343 -0.7286 2.04264
344 -0.6534 2.07051
345 -0.5595 1.97607
346 -0.5379 1.90848
347 0.4895 -0.00000
348 0.5850 -0.00000
349 0.7854 -0.00000
350 0.8423 -0.00000
351 1.0219 -0.00000
352 1.1511 -0.00000
353 1.6046 -0.00000
354 1.6196 -0.00000
355 1.7696 -0.00000
356 1.7947 -0.00000
357 1.8463 -0.00000
358 1.9088 -0.00000
359 1.9255 -0.00000
360 2.1129 -0.00000
361 2.1735 -0.00000
362 2.6816 -0.00000
363 2.9189 -0.00000
364 3.0142 -0.00000
365 3.0249 -0.00000
366 3.0784 -0.00000
367 3.1660 -0.00000
368 3.1909 -0.00000
369 3.2235 -0.00000
370 3.3030 -0.00000
371 3.3151 -0.00000
372 3.3553 -0.00000
373 3.3808 -0.00000
374 3.4747 -0.00000
375 3.5437 -0.00000
376 3.5482 -0.00000
377 3.5862 -0.00000
378 3.6110 -0.00000
379 3.6860 -0.00000
380 3.7755 -0.00000
381 3.8137 -0.00000
382 3.9904 -0.00000
383 4.0716 -0.00000
384 4.1678 -0.00000
385 4.3959 -0.00000
386 4.5641 -0.00000
387 4.5981 -0.00000
388 4.6292 -0.00000
389 4.6521 -0.00000
390 4.6678 -0.00000
391 4.7226 -0.00000
392 4.7580 -0.00000
393 4.7960 -0.00000
394 4.8193 -0.00000
395 4.8660 -0.00000
396 4.9357 0.00000
397 4.9549 0.00000
398 4.9829 0.00000
399 5.0056 0.00000
400 5.0270 0.00000
401 5.0410 0.00000
402 5.0875 0.00000
403 5.1034 0.00000
404 5.1344 0.00000
405 5.2181 0.00000
406 5.2407 0.00000
407 5.3643 0.00000
408 5.4128 0.00000
409 5.4606 0.00000
410 5.5274 0.00000
411 5.6004 0.00000
412 5.6612 0.00000
413 5.7006 0.00000
414 5.7966 0.00000
415 5.8726 0.00000
416 5.9391 0.00000
417 5.9814 0.00000
418 6.0791 0.00000
419 6.1458 0.00000
420 6.1674 0.00000
421 6.2107 0.00000
422 6.2734 0.00000
423 6.3225 0.00000
424 6.3559 0.00000
425 6.3631 0.00000
426 6.4282 0.00000
427 6.5086 0.00000
428 6.5567 0.00000
429 6.5914 0.00000
430 6.6674 0.00000
431 6.6999 0.00000
432 6.7147 0.00000
433 6.7282 0.00000
434 6.7750 0.00000
435 6.7890 0.00000
436 6.8473 0.00000
437 6.8797 0.00000
438 6.9119 0.00000
439 6.9308 0.00000
440 6.9937 0.00000
441 6.9993 0.00000
442 7.0309 0.00000
443 7.0750 0.00000
444 7.1307 0.00000
445 7.1398 0.00000
446 7.1729 0.00000
447 7.1911 0.00000
448 7.2217 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.452 -0.028 -0.312 -0.105 -0.003 -0.070
-4.356 2.232 0.286 0.050 0.239 0.067 0.002 0.045
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.028 0.050 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.312 0.239 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3739.26514 111.75455 -2964.57182 -199.08298 2268.38999 1116.31510
Hartree 6040.56210 9689.15495 6537.44105 -319.86522 1159.85451 204.16927
E(xc) -2772.29592 -2774.36979 -2772.11297 0.97933 5.80533 4.88936
Local -10929.75670-18524.40515-12261.99954 545.57967 -3356.69574 -1241.21544
n-local -1260.02368 -1258.50731 -1257.70309 -8.16723 0.00099 -5.21301
augment 137.09607 139.35315 140.82791 -0.36435 2.26823 0.26719
Kinetic 11607.70962 11704.19295 11662.90534 -16.84803 -81.15664 -74.87146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1592673 -17.0122611 -19.3987402 2.2311991 -1.5333389 4.3410213
in kB -13.1475545 -11.0951269 -12.6515508 1.4551526 -1.0000193 2.8311452
external PRESSURE = -12.2980774 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+02 -.131E+02 -.765E+02 0.516E+02 0.142E+02 0.787E+02 -.355E+01 -.114E+01 -.225E+01 -.696E-03 -.126E-02 0.114E-02
-.556E+02 0.704E+02 -.960E+02 0.561E+02 -.711E+02 0.966E+02 -.519E+00 0.654E+00 -.586E+00 -.471E-03 -.110E-03 0.321E-03
-.520E+02 -.253E+02 -.187E+02 0.526E+02 0.263E+02 0.185E+02 -.609E+00 -.106E+01 0.204E+00 -.188E-03 -.371E-03 0.309E-03
-.290E+02 -.323E+01 -.324E+01 0.326E+02 0.408E+01 0.587E+01 -.354E+01 -.839E+00 -.264E+01 0.705E-03 -.882E-03 0.128E-02
-.549E+02 -.763E+02 -.416E+01 0.550E+02 0.797E+02 0.249E+01 -.173E+00 -.340E+01 0.167E+01 -.840E-03 -.290E-03 0.148E-03
-.599E+02 -.784E+01 0.263E+01 0.593E+02 0.832E+01 -.377E+01 0.533E+00 -.477E+00 0.114E+01 -.672E-03 -.357E-03 0.460E-03
-.401E+02 0.109E+03 -.431E+02 0.397E+02 -.111E+03 0.428E+02 0.451E+00 0.108E+01 0.276E+00 -.652E-03 -.293E-03 0.458E-03
-.358E+02 0.149E+03 -.125E+03 0.356E+02 -.152E+03 0.126E+03 0.255E+00 0.295E+01 -.119E+01 -.516E-03 0.716E-04 0.864E-04
-.102E+02 0.698E+02 0.265E+02 0.770E+01 -.706E+02 -.299E+02 0.252E+01 0.792E+00 0.347E+01 -.641E-03 -.547E-03 0.102E-02
-.450E+02 0.226E+02 0.220E+02 0.422E+02 -.246E+02 -.249E+02 0.289E+01 0.195E+01 0.286E+01 -.589E-03 0.412E-04 0.919E-03
-.335E+02 0.228E+02 0.809E+01 0.348E+02 -.202E+02 -.253E+01 -.131E+01 -.251E+01 -.554E+01 -.830E-03 0.305E-04 -.297E-03
-.979E+02 -.437E+02 0.117E+03 0.994E+02 0.444E+02 -.118E+03 -.152E+01 -.678E+00 0.128E+01 -.368E-03 0.285E-03 0.130E-03
-.619E+02 -.900E+02 0.925E+02 0.639E+02 0.915E+02 -.931E+02 -.196E+01 -.145E+01 0.610E+00 -.167E-03 0.572E-04 -.754E-03
0.358E+02 -.351E+01 0.101E+03 -.359E+02 0.280E+00 -.108E+03 0.123E+00 0.323E+01 0.674E+01 -.479E-03 -.306E-03 -.188E-02
0.147E+03 0.608E+02 -.548E+01 -.148E+03 -.614E+02 0.653E+01 0.135E+01 0.610E+00 -.106E+01 -.108E-02 -.425E-03 -.750E-03
0.129E+03 0.997E+02 0.391E+01 -.130E+03 -.101E+03 -.389E+01 0.147E+01 0.903E+00 -.263E-01 -.706E-03 0.122E-03 -.432E-03
-.134E+02 -.725E+02 0.713E+02 0.170E+02 0.791E+02 -.696E+02 -.362E+01 -.655E+01 -.170E+01 -.340E-03 0.135E-02 -.894E-03
-.104E+03 0.101E+02 0.628E+02 0.106E+03 -.117E+02 -.631E+02 -.195E+01 0.161E+01 0.261E+00 0.102E-03 0.290E-03 -.836E-03
-.140E+03 -.165E+02 0.234E+02 0.143E+03 0.161E+02 -.237E+02 -.226E+01 0.409E+00 0.323E+00 0.201E-03 0.123E-03 -.394E-03
-.259E+02 -.253E+01 0.365E+02 0.234E+02 -.283E+01 -.396E+02 0.253E+01 0.535E+01 0.315E+01 -.765E-03 0.511E-03 -.454E-03
0.630E+02 -.841E+02 0.126E+02 -.644E+02 0.850E+02 -.119E+02 0.145E+01 -.828E+00 -.727E+00 -.840E-03 0.894E-03 -.709E-03
0.923E+02 -.606E+02 0.642E+02 -.943E+02 0.606E+02 -.643E+02 0.200E+01 -.421E-01 0.505E-01 -.665E-03 0.862E-03 -.804E-03
-.346E+02 -.163E+02 -.264E+02 0.356E+02 0.198E+02 0.287E+02 -.927E+00 -.353E+01 -.233E+01 -.504E-04 0.177E-02 0.103E-02
-.430E+02 0.293E+02 -.467E+02 0.439E+02 -.292E+02 0.477E+02 -.963E+00 -.324E-01 -.918E+00 0.754E-04 0.106E-02 0.834E-03
0.351E+02 -.469E+02 -.113E+02 -.356E+02 0.480E+02 0.116E+02 0.463E+00 -.110E+01 -.342E+00 0.221E-03 0.420E-03 0.274E-03
-.289E+02 -.311E+02 -.228E+02 0.305E+02 0.340E+02 0.257E+02 -.157E+01 -.297E+01 -.296E+01 -.207E-02 0.182E-02 -.952E-03
0.107E+03 -.650E+02 -.267E+01 -.109E+03 0.668E+02 0.140E+01 0.231E+01 -.179E+01 0.127E+01 0.583E-03 -.541E-03 -.588E-03
0.989E+02 -.196E+02 -.288E+02 -.998E+02 0.196E+02 0.280E+02 0.906E+00 0.102E-02 0.763E+00 0.739E-03 -.104E-02 -.138E-02
0.292E+02 0.530E+02 -.657E+02 -.289E+02 -.542E+02 0.656E+02 -.380E+00 0.126E+01 0.124E+00 0.329E-03 -.100E-02 -.110E-02
-.475E+02 0.839E+02 -.775E+02 0.500E+02 -.860E+02 0.792E+02 -.247E+01 0.215E+01 -.167E+01 -.837E-04 0.745E-04 -.872E-04
0.829E+02 0.262E+02 -.409E+02 -.849E+02 -.292E+02 0.384E+02 0.205E+01 0.299E+01 0.248E+01 0.282E-02 -.104E-02 0.538E-03
0.660E+02 0.177E+02 -.494E+02 -.673E+02 -.214E+02 0.476E+02 0.129E+01 0.372E+01 0.173E+01 0.154E-02 -.106E-02 -.145E-02
0.790E+02 -.559E+02 -.583E+02 -.748E+02 0.614E+02 0.592E+02 -.418E+01 -.549E+01 -.860E+00 0.172E-02 0.221E-03 -.532E-03
0.270E+02 0.599E+02 -.142E+03 -.266E+02 -.612E+02 0.144E+03 -.405E+00 0.133E+01 -.252E+01 0.768E-03 0.158E-03 -.660E-03
-.399E+02 0.547E+02 -.126E+03 0.410E+02 -.552E+02 0.127E+03 -.107E+01 0.477E+00 -.147E+01 0.716E-03 0.922E-03 -.818E-03
0.712E+02 0.119E+02 -.271E+01 -.766E+02 -.166E+02 0.247E+01 0.541E+01 0.468E+01 0.229E+00 0.210E-02 0.137E-02 -.638E-04
0.116E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.800E+02 0.621E+00 -.259E+01 0.216E+01 0.158E-02 -.240E-03 -.823E-04
0.135E+03 -.807E+02 0.661E+02 -.136E+03 0.816E+02 -.682E+02 0.107E+01 -.970E+00 0.206E+01 0.189E-02 -.418E-03 -.276E-03
-.421E+02 -.862E+01 -.550E+02 0.438E+02 0.109E+02 0.614E+02 -.169E+01 -.222E+01 -.641E+01 -.107E-02 -.187E-02 -.272E-02
-.163E+03 0.309E+01 0.269E+01 0.165E+03 -.373E+01 -.384E+01 -.202E+01 0.637E+00 0.116E+01 -.138E-02 -.135E-02 -.750E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.246E+02 -.219E+01 0.384E+00 -.116E+00 0.448E-05 -.941E-03 0.296E-04
-.769E+02 -.296E+02 0.197E+02 0.762E+02 0.286E+02 -.262E+02 0.693E+00 0.991E+00 0.650E+01 0.264E-03 -.778E-03 0.101E-03
0.806E+02 -.508E+02 -.401E+02 -.820E+02 0.513E+02 0.407E+02 0.141E+01 -.498E+00 -.659E+00 -.205E-03 -.101E-02 -.271E-03
0.130E+03 -.104E+02 -.153E+02 -.132E+03 0.107E+02 0.150E+02 0.215E+01 -.255E+00 0.312E+00 0.209E-03 -.134E-02 -.186E-02
-.293E+02 -.798E+01 -.352E+02 0.291E+02 0.996E+01 0.391E+02 0.240E+00 -.199E+01 -.388E+01 -.529E-03 -.118E-02 0.670E-03
0.485E+02 0.301E+02 0.862E+01 -.494E+02 -.304E+02 -.764E+01 0.842E+00 0.298E+00 -.987E+00 0.302E-03 -.632E-03 0.116E-02
-.522E+02 -.605E+02 0.583E+02 0.528E+02 0.615E+02 -.578E+02 -.624E+00 -.967E+00 -.481E+00 0.716E-04 -.101E-02 0.967E-03
-.405E+02 -.480E+02 0.123E+02 0.397E+02 0.487E+02 -.820E+01 0.751E+00 -.688E+00 -.410E+01 0.136E-02 0.117E-03 0.152E-03
-.103E+03 -.786E+02 0.989E+02 0.105E+03 0.805E+02 -.990E+02 -.243E+01 -.184E+01 0.120E+00 -.508E-04 -.568E-03 0.781E-04
-.197E+02 -.177E+02 0.919E+02 0.205E+02 0.176E+02 -.926E+02 -.787E+00 0.634E-01 0.629E+00 -.551E-03 -.910E-03 -.262E-03
0.114E+03 0.454E+02 0.794E+02 -.114E+03 -.461E+02 -.797E+02 0.893E+00 0.702E+00 0.302E+00 0.228E-03 -.648E-03 -.757E-04
0.139E+03 0.834E+02 0.270E+02 -.141E+03 -.857E+02 -.267E+02 0.258E+01 0.223E+01 -.259E+00 0.713E-03 -.432E-03 0.361E-03
0.744E+02 0.296E+02 0.626E+02 -.732E+02 -.307E+02 -.662E+02 -.122E+01 0.117E+01 0.358E+01 0.448E-04 -.502E-03 0.513E-04
-.181E+02 -.449E+02 0.123E+02 0.171E+02 0.483E+02 -.168E+02 0.986E+00 -.338E+01 0.452E+01 -.175E-02 -.519E-03 -.814E-03
0.375E+02 -.163E+02 -.691E+02 -.392E+02 0.181E+02 0.748E+02 0.170E+01 -.175E+01 -.572E+01 -.251E-03 -.609E-03 -.121E-02
0.161E+03 0.212E+02 0.519E+01 -.163E+03 -.219E+02 -.671E+01 0.242E+01 0.741E+00 0.153E+01 -.120E-02 -.775E-04 -.111E-03
0.157E+03 0.158E+02 -.276E+02 -.159E+03 -.164E+02 0.274E+02 0.155E+01 0.617E+00 0.252E+00 -.121E-02 -.886E-04 -.138E-02
-.150E+02 -.380E+02 -.258E+02 0.168E+02 0.362E+02 0.185E+02 -.176E+01 0.179E+01 0.729E+01 -.398E-03 -.330E-03 -.357E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.711E+00 -.897E+00 0.831E-03 0.384E-03 -.557E-03
-.145E+03 -.395E+02 -.997E+02 0.147E+03 0.392E+02 0.100E+03 -.228E+01 0.272E+00 -.351E+00 0.355E-03 -.883E-04 -.692E-03
0.298E+01 -.251E+02 -.156E+02 -.900E+01 0.285E+02 0.180E+02 0.602E+01 -.343E+01 -.243E+01 -.322E-02 0.182E-02 0.690E-03
0.371E+02 -.371E+02 0.105E+03 -.376E+02 0.376E+02 -.107E+03 0.468E+00 -.551E+00 0.260E+01 -.103E-02 0.502E-03 0.263E-03
0.973E+02 -.621E+02 0.128E+03 -.982E+02 0.630E+02 -.129E+03 0.895E+00 -.933E+00 0.110E+01 0.615E-04 -.157E-03 0.389E-03
0.311E+02 0.406E+02 0.476E+02 -.275E+02 -.444E+02 -.506E+02 -.364E+01 0.388E+01 0.303E+01 0.306E-03 -.170E-04 -.638E-03
-.169E+02 0.504E+02 -.115E+03 0.169E+02 -.502E+02 0.116E+03 0.246E-01 -.197E+00 -.921E+00 -.354E-03 0.684E-03 -.747E-03
-.760E+02 0.543E+02 -.953E+02 0.769E+02 -.551E+02 0.964E+02 -.979E+00 0.786E+00 -.113E+01 -.115E-02 0.105E-02 0.158E-03
0.563E+02 -.173E+01 0.399E+02 -.579E+02 0.445E+01 -.370E+02 0.168E+01 -.269E+01 -.281E+01 -.941E-03 -.209E-03 0.717E-03
0.828E+02 0.517E+02 0.435E+02 -.839E+02 -.523E+02 -.431E+02 0.111E+01 0.565E+00 -.405E+00 -.211E-03 -.886E-03 0.648E-04
-.302E+02 -.227E+02 0.196E+02 0.303E+02 0.237E+02 -.190E+02 -.143E+00 -.957E+00 -.681E+00 -.181E-03 -.823E-03 0.577E-04
0.393E+02 -.100E+02 0.200E+02 -.418E+02 0.118E+02 -.169E+02 0.244E+01 -.176E+01 -.308E+01 0.120E-02 0.471E-03 0.197E-03
-.117E+03 -.448E+02 -.475E+01 0.120E+03 0.469E+02 0.469E+01 -.266E+01 -.212E+01 0.660E-01 0.359E-03 -.109E-02 -.102E-02
-.796E+02 0.188E+02 -.190E+02 0.807E+02 -.185E+02 0.186E+02 -.109E+01 -.270E+00 0.364E+00 -.410E-03 -.164E-02 -.150E-02
0.580E+02 0.927E+02 0.401E+00 -.586E+02 -.935E+02 -.114E+01 0.554E+00 0.761E+00 0.739E+00 -.653E-03 -.128E-02 -.103E-02
0.139E+03 0.972E+02 0.388E+02 -.142E+03 -.989E+02 -.390E+02 0.239E+01 0.177E+01 0.197E+00 -.981E-04 -.771E-03 -.312E-03
-.738E+01 0.752E+02 0.311E+01 0.987E+01 -.774E+02 -.580E+01 -.247E+01 0.224E+01 0.270E+01 -.438E-02 -.193E-02 -.860E-04
-.532E+02 0.452E+02 -.431E+02 0.544E+02 -.481E+02 0.402E+02 -.120E+01 0.288E+01 0.294E+01 -.211E-02 -.206E-02 -.158E-02
-.187E+02 0.112E+01 -.747E+02 0.157E+02 0.421E+01 0.768E+02 0.299E+01 -.533E+01 -.210E+01 -.135E-02 -.696E-03 -.609E-03
0.769E+02 0.657E+02 0.535E+02 -.787E+02 -.673E+02 -.550E+02 0.176E+01 0.162E+01 0.148E+01 -.154E-02 0.152E-03 -.580E-03
0.718E+02 0.627E+02 0.152E+02 -.738E+02 -.635E+02 -.155E+02 0.209E+01 0.827E+00 0.331E+00 -.138E-02 0.201E-04 -.536E-03
-.749E+02 0.332E+02 -.638E+02 0.782E+02 -.398E+02 0.625E+02 -.329E+01 0.657E+01 0.137E+01 -.130E-02 -.826E-03 -.625E-03
-.144E+03 -.662E+02 -.144E+03 0.146E+03 0.674E+02 0.145E+03 -.169E+01 -.119E+01 -.878E+00 -.951E-03 0.725E-03 0.134E-03
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.245E+02 0.149E+03 -.257E+01 -.122E+00 -.147E+01 -.661E-03 -.156E-03 0.260E-04
-.475E+02 -.554E+02 0.336E+02 0.445E+02 0.553E+02 -.375E+02 0.299E+01 0.104E+00 0.390E+01 0.851E-03 -.375E-03 -.173E-02
0.984E+00 -.712E+02 -.456E+02 -.318E+00 0.724E+02 0.475E+02 -.673E+00 -.121E+01 -.199E+01 -.739E-04 -.363E-04 -.253E-03
0.118E+03 0.228E+01 0.136E+02 -.120E+03 -.339E+01 -.128E+02 0.203E+01 0.110E+01 -.754E+00 -.637E-03 0.181E-03 -.749E-03
-.214E+02 0.857E+01 0.832E+02 0.251E+02 -.121E+02 -.796E+02 -.368E+01 0.350E+01 -.364E+01 0.185E-03 -.323E-04 -.462E-03
-.844E+02 -.705E+02 0.156E+03 0.860E+02 0.711E+02 -.158E+03 -.160E+01 -.606E+00 0.143E+01 0.103E-02 -.444E-03 -.337E-03
-.136E+03 -.559E+02 0.694E+02 0.139E+03 0.557E+02 -.695E+02 -.317E+01 0.166E+00 0.122E+00 0.714E-03 -.617E-03 -.971E-03
0.409E+02 -.239E+02 0.555E+02 -.415E+02 0.283E+02 -.579E+02 0.590E+00 -.441E+01 0.250E+01 0.106E-02 0.610E-03 -.104E-03
0.993E+01 -.262E+02 -.197E+02 -.106E+02 0.277E+02 0.196E+02 0.706E+00 -.152E+01 0.497E-01 0.126E-03 0.683E-03 -.154E-03
-.761E+02 0.739E+01 0.111E+03 0.761E+02 -.651E+01 -.112E+03 -.655E-01 -.889E+00 0.139E+01 -.267E-03 0.742E-03 -.663E-05
-.160E+02 -.259E+02 0.958E+02 0.137E+02 0.299E+02 -.974E+02 0.233E+01 -.401E+01 0.157E+01 0.802E-03 -.130E-03 -.129E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.891E+00 0.595E+00 0.296E+01 -.418E-03 0.382E-03 -.105E-04
-.104E+03 0.534E+02 0.797E+02 0.104E+03 -.541E+02 -.804E+02 -.515E+00 0.731E+00 0.719E+00 -.634E-03 0.213E-03 -.134E-03
-.438E+02 -.327E+01 -.803E+02 0.440E+02 0.295E+01 0.811E+02 -.196E+00 0.330E+00 -.826E+00 -.545E-03 0.111E-04 -.367E-03
0.246E+02 -.377E+02 -.136E+03 -.262E+02 0.386E+02 0.138E+03 0.161E+01 -.880E+00 -.267E+01 -.858E-04 0.303E-03 -.480E-03
-.176E+02 0.205E+02 -.453E+02 0.198E+02 -.241E+02 0.464E+02 -.225E+01 0.362E+01 -.111E+01 -.122E-02 0.450E-03 0.128E-02
-.274E+02 0.707E+02 0.360E+02 0.299E+02 -.738E+02 -.336E+02 -.251E+01 0.304E+01 -.235E+01 0.626E-04 -.500E-03 0.130E-02
0.401E+02 -.334E+02 0.618E+02 -.432E+02 0.383E+02 -.641E+02 0.315E+01 -.490E+01 0.233E+01 -.235E-03 -.259E-03 0.463E-03
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.597E+00 0.163E+01 0.111E+01 0.751E-04 -.218E-04 0.388E-03
0.833E+02 0.479E+02 0.161E+03 -.843E+02 -.488E+02 -.163E+03 0.990E+00 0.847E+00 0.172E+01 -.455E-04 0.636E-03 0.156E-03
0.182E+02 0.143E+02 0.304E+02 -.139E+02 -.198E+02 -.290E+02 -.432E+01 0.550E+01 -.133E+01 -.582E-03 0.686E-03 -.477E-03
-.907E+01 -.110E+03 -.659E+02 0.937E+01 0.112E+03 0.671E+02 -.300E+00 -.189E+01 -.126E+01 -.393E-03 -.447E-03 -.616E-03
-.454E+02 -.959E+02 -.717E+02 0.463E+02 0.966E+02 0.731E+02 -.912E+00 -.693E+00 -.135E+01 -.224E-03 -.683E-03 -.148E-03
0.632E+02 -.351E+01 0.325E+02 -.673E+02 0.543E+01 -.390E+02 0.406E+01 -.192E+01 0.649E+01 0.278E-03 0.100E-03 0.643E-03
0.113E+03 -.477E+02 -.870E+02 -.115E+03 0.487E+02 0.889E+02 0.187E+01 -.990E+00 -.190E+01 0.194E-03 0.393E-03 0.658E-03
0.109E+03 -.736E+02 -.421E+02 -.110E+03 0.743E+02 0.418E+02 0.987E+00 -.696E+00 0.331E+00 -.625E-04 0.516E-03 0.325E-03
0.458E+02 -.437E+02 0.305E+02 -.471E+02 0.445E+02 -.323E+02 0.128E+01 -.836E+00 0.174E+01 -.323E-04 0.297E-03 0.178E-03
-.274E+02 0.443E+02 0.590E+02 0.271E+02 -.441E+02 -.600E+02 0.316E+00 -.217E+00 0.110E+01 0.414E-03 0.172E-04 0.519E-03
-.616E+02 0.711E+02 0.542E+02 0.627E+02 -.715E+02 -.555E+02 -.108E+01 0.453E+00 0.124E+01 0.149E-03 0.116E-04 0.373E-03
0.109E+03 0.544E+01 0.637E+02 -.114E+03 -.527E+01 -.652E+02 0.495E+01 -.183E+00 0.149E+01 -.119E-03 -.803E-03 0.105E-02
-.131E+03 0.353E+02 -.872E+01 0.139E+03 -.364E+02 0.764E+01 -.830E+01 0.116E+01 0.108E+01 -.958E-03 -.820E-04 0.803E-03
-.404E+02 0.383E+02 0.497E+02 0.421E+02 -.398E+02 -.527E+02 -.174E+01 0.159E+01 0.305E+01 -.104E-02 0.127E-02 0.565E-04
0.825E+02 -.718E+02 -.120E+03 -.836E+02 0.743E+02 0.125E+03 0.106E+01 -.247E+01 -.474E+01 0.248E-02 0.417E-03 -.106E-02
-.971E+02 -.140E+02 0.724E+02 0.101E+03 0.129E+02 -.747E+02 -.356E+01 0.106E+01 0.233E+01 0.487E-03 -.786E-03 0.521E-04
0.707E+02 0.135E+01 -.743E+02 -.691E+02 -.276E+01 0.763E+02 -.162E+01 0.141E+01 -.199E+01 -.421E-03 -.758E-03 -.656E-03
0.312E+02 0.620E+02 0.117E+03 -.329E+02 -.637E+02 -.120E+03 0.171E+01 0.169E+01 0.359E+01 -.338E-03 -.316E-03 0.214E-03
-.192E+00 0.222E+02 -.136E+03 0.547E+00 -.227E+02 0.141E+03 -.356E+00 0.516E+00 -.543E+01 -.261E-02 -.666E-03 -.455E-03
0.896E+01 0.882E+02 0.826E+02 -.118E+02 -.949E+02 -.849E+02 0.282E+01 0.670E+01 0.228E+01 0.898E-03 -.357E-03 0.919E-03
0.651E+02 -.289E+02 0.679E+02 -.662E+02 0.296E+02 -.697E+02 0.103E+01 -.656E+00 0.176E+01 -.308E-03 -.811E-03 0.711E-03
0.134E+03 0.933E+01 0.202E+02 -.158E+03 -.246E+02 0.995E+01 0.245E+02 0.152E+02 -.301E+02 -.145E-02 0.739E-03 -.125E-02
0.650E+02 0.174E+03 -.169E+03 -.847E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.119E-02 0.868E-03 0.587E-03
0.706E+02 -.186E+03 0.238E+03 -.808E+02 0.227E+03 -.273E+03 0.102E+02 -.413E+02 0.350E+02 0.292E-03 0.476E-03 -.711E-03
-.280E+02 0.286E+03 -.142E+03 0.370E+02 -.329E+03 0.176E+03 -.899E+01 0.434E+02 -.345E+02 -.176E-02 -.698E-03 0.114E-02
-.169E+03 -.277E+03 0.216E+02 0.183E+03 0.331E+03 -.291E+02 -.139E+02 -.534E+02 0.745E+01 -.121E-02 0.276E-03 0.161E-02
-.644E+02 -.240E+02 0.106E+03 0.845E+02 0.362E+02 -.144E+03 -.202E+02 -.122E+02 0.375E+02 -.406E-03 -.400E-03 0.603E-03
-.107E+03 0.247E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.671E-03 0.279E-04 0.150E-02
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.809E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 -.247E-02 0.732E-03 -.745E-03
-.116E+03 0.832E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 0.337E-02 -.496E-03 -.122E-03
0.181E+03 -.205E+03 -.980E+02 -.214E+03 0.249E+03 0.888E+02 0.326E+02 -.443E+02 0.920E+01 0.231E-02 -.472E-03 -.255E-02
-.156E+03 -.252E+02 -.143E+03 0.187E+03 0.175E+02 0.171E+03 -.312E+02 0.767E+01 -.279E+02 -.861E-03 0.115E-02 -.395E-03
-.210E+02 0.216E+03 0.109E+02 -.588E+01 -.262E+03 -.210E+02 0.269E+02 0.459E+02 0.101E+02 -.113E-02 -.917E-03 -.169E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.227E+02 0.227E-02 0.431E-03 0.254E-03
0.347E+03 0.131E+03 0.885E+01 -.397E+03 -.151E+03 0.791E+00 0.501E+02 0.200E+02 -.964E+01 0.318E-03 -.675E-03 0.149E-03
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.316E+02 -.354E+01 -.408E+02 0.573E-03 -.246E-02 -.117E-02
-.212E+03 -.568E+02 -.194E+03 0.233E+03 0.830E+02 0.219E+03 -.209E+02 -.262E+02 -.251E+02 -.709E-03 -.315E-03 -.672E-03
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.133E+02 -.481E-03 0.235E-03 0.105E-02
-.112E+03 -.672E+02 0.193E+03 0.156E+03 0.925E+02 -.213E+03 -.441E+02 -.253E+02 0.198E+02 0.227E-02 0.288E-04 0.874E-03
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.654E+01 0.506E+02 0.188E+02 -.925E+01 -.336E-02 -.188E-02 -.544E-03
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.158E+02 0.495E-03 0.130E-02 -.163E-02
0.113E+03 -.966E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.840E+01 -.276E+02 -.331E+02 -.780E-03 0.718E-03 -.525E-03
0.220E+03 0.545E+02 -.135E+03 -.245E+03 -.650E+02 0.180E+03 0.255E+02 0.106E+02 -.454E+02 0.214E-02 0.910E-03 0.143E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 0.199E-02 -.960E-03 -.513E-03
0.890E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.427E-03 -.111E-02 -.564E-03
-.122E+02 0.816E+02 0.273E+03 0.194E+02 -.810E+02 -.329E+03 -.720E+01 -.615E+00 0.559E+02 0.670E-03 -.137E-03 0.135E-02
-.107E+02 -.424E+02 0.246E+01 0.109E+02 0.480E+02 -.474E+01 -.218E+00 -.555E+01 0.228E+01 -.321E-03 0.388E-04 0.110E-03
-.438E+01 0.565E+02 -.476E+02 0.386E+01 -.619E+02 0.501E+02 0.523E+00 0.535E+01 -.245E+01 -.190E-04 0.682E-04 -.580E-04
-.424E+02 -.143E+02 0.544E+02 0.458E+02 0.158E+02 -.589E+02 -.339E+01 -.148E+01 0.456E+01 0.210E-05 0.624E-04 0.112E-03
-.246E+02 -.426E+02 0.188E+02 0.285E+02 0.470E+02 -.184E+02 -.385E+01 -.439E+01 -.455E+00 -.876E-04 -.169E-04 -.102E-03
0.609E+02 0.207E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.436E+01 -.281E-03 -.200E-03 -.736E-04
0.566E+02 0.469E+02 -.291E+01 -.606E+02 -.512E+02 0.235E+01 0.394E+01 0.426E+01 0.570E+00 -.509E-04 -.788E-04 -.144E-03
-.350E+02 0.260E+02 0.196E+02 0.386E+02 -.304E+02 -.214E+02 -.359E+01 0.432E+01 0.181E+01 0.324E-03 -.155E-03 -.297E-03
-.641E+02 -.488E+01 -.118E+01 0.699E+02 0.507E+01 0.172E+01 -.585E+01 -.188E+00 -.536E+00 0.199E-03 -.880E-04 -.132E-03
0.292E+02 -.354E+02 -.113E+02 -.325E+02 0.396E+02 0.136E+02 0.335E+01 -.424E+01 -.226E+01 -.165E-03 0.363E-03 -.203E-03
0.442E+02 0.711E+00 0.176E+02 -.500E+02 -.151E+01 -.176E+02 0.579E+01 0.801E+00 0.232E-01 -.242E-03 0.115E-03 -.191E-03
0.400E+02 -.230E+02 0.234E+01 -.441E+02 0.263E+02 -.488E+01 0.415E+01 -.336E+01 0.254E+01 -.336E-05 -.318E-03 -.125E-03
-.239E+02 0.314E+02 -.249E+02 0.281E+02 -.347E+02 0.274E+02 -.427E+01 0.330E+01 -.250E+01 -.196E-04 0.838E-04 -.385E-04
-.241E+01 0.382E+02 -.614E+02 0.253E+01 -.427E+02 0.654E+02 -.118E+00 0.450E+01 -.397E+01 0.174E-03 -.672E-04 -.102E-03
-.432E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.408E+01 0.258E+00 -.415E+01 -.138E-04 0.194E-03 -.299E-03
0.325E+02 -.253E+02 0.334E+02 -.328E+02 0.300E+02 -.371E+02 0.267E+00 -.470E+01 0.370E+01 0.254E-03 -.104E-03 0.772E-04
0.408E+02 -.274E+02 0.350E+02 -.452E+02 0.280E+02 -.389E+02 0.438E+01 -.598E+00 0.392E+01 0.494E-03 -.128E-03 0.129E-03
-.562E+02 0.217E+01 0.158E+02 0.606E+02 -.354E+01 -.195E+02 -.433E+01 0.137E+01 0.371E+01 -.336E-03 -.133E-03 0.112E-03
-.713E+02 -.913E+01 -.119E+02 0.769E+02 0.933E+01 0.135E+02 -.561E+01 -.204E+00 -.166E+01 -.148E-04 -.684E-04 0.121E-03
0.456E+02 -.286E+02 -.236E+02 -.499E+02 0.302E+02 0.272E+02 0.431E+01 -.157E+01 -.358E+01 -.471E-04 -.256E-03 0.850E-04
0.753E+02 -.226E+01 0.939E+01 -.809E+02 0.189E+01 -.111E+02 0.560E+01 0.374E+00 0.167E+01 0.215E-03 -.182E-03 -.235E-03
-.522E+02 -.367E+02 0.301E+02 0.569E+02 0.403E+02 -.304E+02 -.469E+01 -.361E+01 0.261E+00 0.389E-04 0.181E-03 -.234E-04
0.487E+02 0.326E+02 -.590E+01 -.534E+02 -.362E+02 0.612E+01 0.470E+01 0.359E+01 -.220E+00 0.139E-03 -.789E-04 0.849E-04
0.658E+02 0.178E+02 0.129E+02 -.700E+02 -.200E+02 -.167E+02 0.416E+01 0.219E+01 0.376E+01 -.564E-04 -.429E-04 0.136E-04
0.656E+02 0.126E+02 -.855E+01 -.712E+02 -.129E+02 0.101E+02 0.557E+01 0.255E+00 -.155E+01 -.533E-04 -.464E-04 -.184E-03
-.623E+02 -.321E+02 -.496E+02 0.663E+02 0.338E+02 0.535E+02 -.402E+01 -.166E+01 -.385E+01 0.484E-03 0.129E-03 0.109E-06
-.712E+02 -.835E+01 -.316E+02 0.770E+02 0.810E+01 0.303E+02 -.576E+01 0.251E+00 0.132E+01 0.110E-03 0.449E-04 -.111E-03
0.117E+02 -.702E+01 0.423E+02 -.109E+02 0.733E+01 -.482E+02 -.750E+00 -.305E+00 0.588E+01 0.101E-04 0.407E-04 -.135E-03
0.485E+02 -.338E+02 0.472E+02 -.524E+02 0.366E+02 -.506E+02 0.385E+01 -.281E+01 0.333E+01 0.855E-04 -.141E-03 0.692E-04
-.180E+01 0.147E+02 -.596E+02 0.133E+01 -.145E+02 0.653E+02 0.468E+00 -.219E+00 -.569E+01 -.496E-04 0.113E-03 -.192E-04
-.375E+02 0.288E+02 -.385E+02 0.414E+02 -.314E+02 0.417E+02 -.398E+01 0.265E+01 -.320E+01 -.232E-04 0.610E-04 0.211E-03
-.405E+02 -.254E+02 -.975E+01 0.452E+02 0.289E+02 0.985E+01 -.472E+01 -.360E+01 -.101E+00 0.439E-03 -.351E-04 -.301E-03
0.557E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.122E+00 -.257E-04 -.108E-03 0.167E-04
0.413E+02 0.313E+02 0.386E+02 -.446E+02 -.358E+02 -.410E+02 0.321E+01 0.447E+01 0.242E+01 -.115E-03 -.137E-03 -.107E-03
0.479E+02 0.297E+02 0.114E+02 -.538E+02 -.298E+02 -.122E+02 0.589E+01 0.511E-01 0.834E+00 -.122E-03 0.104E-03 0.370E-04
-.455E+02 -.333E+02 -.478E+02 0.483E+02 0.376E+02 0.506E+02 -.280E+01 -.427E+01 -.279E+01 0.160E-03 0.378E-03 0.244E-03
-.680E+02 -.700E+01 -.524E+02 0.737E+02 0.635E+01 0.540E+02 -.575E+01 0.646E+00 -.156E+01 0.119E-03 0.747E-04 0.298E-03
0.621E+01 -.261E+02 -.576E+02 -.790E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.517E+01 -.256E-03 0.121E-03 0.247E-03
0.734E+02 0.116E+02 -.982E-01 -.791E+02 -.124E+02 0.124E+01 0.573E+01 0.801E+00 -.115E+01 -.712E-04 -.222E-04 -.301E-04
-.340E+02 -.272E+02 0.654E+02 0.356E+02 0.297E+02 -.706E+02 -.151E+01 -.250E+01 0.516E+01 0.217E-03 -.133E-03 0.115E-04
-.416E+02 -.184E+02 0.144E+02 0.473E+02 0.195E+02 -.154E+02 -.576E+01 -.109E+01 0.995E+00 -.580E-04 -.180E-03 -.932E-04
-.408E+02 0.216E+02 0.633E+02 0.431E+02 -.229E+02 -.686E+02 -.233E+01 0.134E+01 0.525E+01 0.669E-04 0.714E-04 -.823E-04
0.244E+02 -.178E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.550E-04 0.841E-04 -.949E-04
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.549E+02 -.579E+02 0.640E-01 0.504E+01 0.300E+01 0.328E-04 -.706E-05 -.638E-05
0.380E+02 0.217E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.638E+00 0.463E+01 0.510E-05 0.206E-03 0.435E-04
-.240E+00 -.462E+02 -.371E+02 0.137E+00 0.512E+02 0.401E+02 0.103E+00 -.507E+01 -.294E+01 -.151E-03 -.729E-04 -.152E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.507E+00 -.476E+01 0.400E-05 -.229E-03 -.456E-04
0.381E+02 -.159E+02 -.447E+02 -.401E+02 0.173E+02 0.500E+02 0.208E+01 -.136E+01 -.535E+01 -.797E-04 0.124E-03 0.453E-06
0.441E+02 -.294E+02 -.179E+02 -.490E+02 0.325E+02 0.183E+02 0.483E+01 -.310E+01 -.449E+00 0.233E-05 0.829E-04 -.547E-04
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.301E+02 -.221E+01 0.149E+01 0.508E+01 0.128E-03 0.185E-03 0.195E-03
-.401E+02 0.357E+02 0.210E+02 0.451E+02 -.386E+02 -.215E+02 -.496E+01 0.291E+01 0.482E+00 -.822E-04 0.148E-03 0.112E-03
0.562E+02 0.252E+01 0.317E+02 -.618E+02 -.436E+01 -.360E+02 0.558E+01 0.184E+01 0.432E+01 -.178E-03 -.812E-04 0.427E-04
0.988E+01 -.184E+02 0.179E+02 -.128E+02 0.202E+02 -.227E+02 0.292E+01 -.182E+01 0.485E+01 0.692E-04 0.109E-03 0.103E-05
-----------------------------------------------------------------------------------------------
0.884E+01 0.485E+01 0.606E+02 0.469E-12 -.735E-12 -.483E-12 -.885E+01 -.487E+01 -.606E+02 -.212E-01 -.220E-01 -.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67054 5.99125 11.87686 -0.001289 0.000539 -0.002560
0.30014 6.68815 12.47309 0.002491 -0.006700 0.002351
0.38820 7.96207 11.89387 -0.001047 -0.002632 -0.005220
12.84685 8.07810 10.86342 -0.002124 0.010270 -0.013675
1.31350 8.90464 12.32615 0.001163 -0.013631 0.003162
2.12734 8.48728 13.37258 0.004614 0.010454 -0.004378
2.05288 7.20461 0.46297 -0.000280 -0.007855 0.002602
1.14304 6.25257 0.01942 -0.002442 0.007572 -0.007240
2.90563 7.17353 1.67815 0.001396 0.003840 0.003233
3.02355 9.31699 0.74119 0.002580 -0.002928 0.004716
3.67154 9.06859 3.10750 0.015279 0.012783 0.012244
4.61023 10.08908 3.24764 0.001094 0.001590 0.006712
4.70040 10.80092 4.44540 -0.007013 -0.001913 0.005107
3.84483 10.47179 5.49518 0.001625 0.003676 -0.003362
2.91226 9.43446 5.36371 0.001398 0.007308 -0.002682
2.82585 8.73396 4.17444 0.006696 0.006406 -0.007977
4.49052 12.27458 7.01547 0.009087 0.004449 0.007144
5.87918 12.37539 7.04952 -0.004764 0.009231 -0.002304
6.46232 0.03264 7.62559 -0.000045 -0.005478 -0.005713
5.65293 1.04109 8.15195 -0.004351 -0.008977 0.000366
4.26005 0.94633 8.07510 0.005926 -0.003092 -0.004727
3.68372 13.29662 7.50356 0.019270 0.017538 -0.000293
7.21299 2.06443 9.84446 0.007824 -0.019884 0.002842
7.33382 3.43365 10.41645 -0.011297 -0.000236 -0.005350
6.37322 4.24890 9.80972 -0.005743 -0.005522 -0.007289
5.68070 3.45247 8.77387 0.016750 -0.016247 0.005588
6.17229 5.58037 10.16139 -0.006320 0.003658 -0.004982
7.05004 6.06241 11.12408 0.010801 0.003436 0.005309
8.02930 5.25408 11.70756 0.000372 0.008327 0.002026
8.19612 3.90913 11.39787 0.009953 -0.002399 0.009291
8.88703 6.10606 12.55833 0.018057 0.006892 0.019361
7.24843 7.45556 11.60712 -0.012160 0.020667 -0.004193
9.31245 8.56463 12.54943 0.007867 -0.005947 0.001436
10.31547 8.50344 0.05243 -0.003054 -0.001471 -0.001158
11.30844 9.47300 0.08307 0.005308 0.010793 0.001305
11.28141 10.52836 12.64585 -0.003176 -0.003802 -0.015015
10.24599 10.63520 11.71698 0.014201 0.001641 0.008479
9.26314 9.65222 11.66214 0.002529 -0.006976 0.001834
12.64174 11.96722 0.42389 0.001079 0.011604 -0.002728
0.44404 12.09930 0.79705 -0.002324 0.000675 0.012299
0.76490 12.49867 2.10052 -0.000035 0.001117 0.009123
13.27369 12.79915 2.99451 -0.013564 0.001460 -0.019179
11.93893 12.77583 2.56536 0.005566 -0.004910 -0.015093
11.61736 12.34667 1.29363 0.030405 0.002990 0.019579
12.61829 12.31985 5.28844 -0.002885 -0.007110 -0.000505
12.67688 13.03143 6.57067 0.005845 0.001978 -0.008401
0.19601 0.47702 6.50643 0.004558 0.003073 -0.008289
0.67699 0.53043 5.08088 0.005976 -0.006925 -0.013105
0.61787 1.16539 7.64143 0.006806 0.004891 -0.011699
13.38676 0.96189 8.79074 -0.015824 -0.008796 0.015363
12.22144 0.20011 8.76620 -0.006271 0.010626 -0.002967
11.85331 12.89164 7.67596 -0.015959 -0.010984 -0.001784
11.52293 0.31012 10.05926 0.009462 0.004804 -0.008622
0.04770 1.48951 10.20494 0.003612 0.019341 0.002535
11.98542 1.47670 12.21837 -0.004808 -0.001736 0.004589
10.63428 1.48865 12.61338 -0.009063 0.001400 0.003059
10.26352 1.93415 0.41070 0.031218 0.003841 -0.006190
11.23247 2.40168 1.30039 -0.008542 -0.003378 0.016205
12.57933 2.36643 0.93143 0.003980 -0.010843 -0.033315
12.95716 1.89588 13.14681 -0.014108 0.000558 0.008523
9.83131 3.39075 3.06095 -0.004481 0.006410 0.003990
8.87943 4.03297 2.26130 0.003055 -0.004159 -0.024096
7.81088 4.71163 2.85433 0.006537 -0.004569 0.004568
7.68220 4.75371 4.24126 -0.003782 0.012050 -0.012343
8.62929 4.09387 5.03766 -0.011668 0.010326 0.006871
9.69200 3.41260 4.45726 0.007837 -0.007990 0.000988
5.44364 5.37566 5.40457 0.025385 0.034283 0.008829
5.16385 6.51622 6.35308 0.003275 -0.001975 -0.007880
6.27276 7.37091 6.34809 0.008865 0.000850 -0.008865
7.22127 6.88300 5.32382 0.002413 -0.006030 -0.018369
6.41547 8.45247 7.21431 0.004722 0.005872 -0.000190
5.34267 8.66093 8.06936 -0.014170 -0.004093 0.009638
4.18936 7.87470 8.02602 -0.014804 -0.001416 0.003089
4.06784 6.76984 7.17872 -0.013136 0.001942 0.008717
3.18387 8.49792 8.93523 0.014541 0.001030 0.002419
5.14005 9.76003 9.04439 0.024785 0.020798 0.005774
3.07537 10.79044 10.00985 -0.014656 0.001187 0.001942
1.71085 10.94154 9.73857 -0.006368 -0.006103 0.003189
1.03657 12.10804 10.09063 0.012811 0.003279 0.005318
1.73627 13.18970 10.63363 0.002951 -0.001386 0.007851
3.06726 12.99713 11.01952 0.007219 -0.015986 -0.001319
3.73002 11.80261 10.73436 -0.004962 -0.006078 0.000862
1.49732 3.63980 10.04951 0.007004 -0.000925 0.009985
0.09578 3.06526 10.20585 -0.006995 0.003142 -0.009700
12.63561 3.59364 9.21945 0.024443 -0.010517 0.013559
13.03279 4.30916 8.14138 0.010186 0.012755 -0.019932
0.90420 4.53171 7.86106 -0.006872 -0.012184 0.023362
1.86249 4.18448 8.75061 -0.008484 -0.008996 -0.018727
11.14325 5.87504 7.93264 -0.004368 -0.008717 0.009197
10.92786 6.99900 7.01548 0.003484 -0.008551 0.007083
11.57260 6.71559 5.80258 0.003087 -0.006755 0.002870
12.36544 5.47379 5.99019 0.006894 -0.018633 -0.006477
11.44269 7.54012 4.68715 0.002899 -0.004511 0.002725
10.67995 8.68383 4.90184 -0.000583 0.003035 0.001314
10.15538 9.01336 6.15362 -0.000775 0.007864 0.011076
10.23733 8.17775 7.25554 0.002426 0.002553 -0.004327
9.37641 10.26066 6.03005 0.000410 -0.000492 -0.011443
10.14801 9.66960 3.92368 -0.003274 0.003114 0.027745
8.65833 11.69571 4.14828 -0.007079 0.002846 -0.001342
7.86108 11.58169 3.00487 -0.000180 0.000070 0.002525
7.06471 12.65108 2.59364 0.000689 0.002929 -0.003204
7.06696 0.36824 3.33911 0.008434 -0.003059 0.006176
7.90812 0.49563 4.45024 0.002402 0.009731 0.001747
8.70396 12.90755 4.85019 0.001900 -0.007628 0.000838
5.61385 1.72483 1.94522 -0.000332 0.005815 -0.003661
4.42505 2.45228 2.05370 0.003677 0.000812 -0.007822
3.77947 2.86445 0.89066 0.002634 0.000360 0.014935
4.30111 2.54505 13.10420 0.005433 -0.001437 0.003265
5.48680 1.81538 13.01981 0.002407 -0.005028 0.007132
6.16327 1.41185 0.69981 -0.019799 0.009451 0.005021
12.13099 6.88424 10.96027 -0.006772 -0.005440 0.000000
3.40685 8.49172 1.83464 0.000326 0.002413 -0.000137
6.21399 2.15153 8.83920 -0.002128 0.012151 0.005019
8.45194 7.44448 12.35683 0.003438 0.001871 -0.006498
13.45373 13.01386 4.39311 -0.003350 -0.001243 0.025162
12.34735 1.05444 10.90381 -0.015348 -0.005677 0.004459
6.75621 5.63101 4.89997 0.006174 -0.014914 0.003616
3.78179 9.66701 9.47499 -0.003755 -0.008656 -0.007057
12.11405 5.04287 7.33838 -0.007982 0.011318 -0.009871
9.35573 10.57850 4.66786 0.001992 -0.009139 0.001911
3.80892 11.10073 6.71517 -0.002328 -0.000266 -0.000916
12.24579 4.86974 12.12394 -0.006801 -0.002176 -0.006572
12.60795 8.98390 10.07667 -0.007145 -0.023736 0.007878
3.10580 6.24282 2.44329 0.004968 -0.004226 0.016209
3.32998 10.49010 0.59912 0.006232 0.004838 0.009043
12.31442 11.46933 12.64008 -0.001910 0.000548 -0.006798
7.79786 1.04928 10.18153 -0.005964 0.016548 0.003547
4.82019 3.82936 7.99017 -0.007387 0.005081 -0.012334
9.80687 5.74288 13.27428 -0.013691 0.004568 -0.015304
6.53898 8.42850 11.39792 0.003986 -0.020149 -0.010208
10.98130 2.78021 2.61229 -0.007151 -0.004347 -0.009817
12.00192 11.29058 5.04641 0.002176 0.005909 -0.001738
1.50820 1.26438 4.57828 -0.002297 -0.004097 0.010244
10.41055 13.32240 10.30575 -0.001711 -0.002733 0.002358
2.26360 3.70721 11.01719 0.010132 -0.007548 -0.003750
1.23074 1.00517 10.84625 -0.005449 -0.000737 -0.011333
4.74714 4.42693 5.11161 -0.033076 -0.030886 -0.001134
8.21854 7.44233 4.88875 -0.000225 0.005103 0.007811
2.04665 8.09388 9.14755 -0.013341 0.002105 0.002097
5.95065 10.60054 9.38877 -0.012896 -0.017935 -0.016164
6.23673 1.43832 3.14705 0.006294 0.003373 0.004148
10.59356 5.66692 9.01318 -0.002184 0.008166 -0.005541
13.11442 4.91111 5.21078 -0.010699 0.008418 0.012576
8.81728 10.87615 6.93423 -0.006389 0.003333 0.012923
10.29339 9.69197 2.71663 -0.000413 -0.001143 -0.016778
1.35551 9.91148 11.91702 0.004296 0.003816 -0.001460
1.04801 5.26597 0.47339 0.000775 -0.000663 0.007733
5.24715 10.35613 2.40710 0.001168 0.000496 -0.003195
5.41409 11.61730 4.54082 -0.001019 -0.001478 -0.004527
2.23478 9.21821 6.19023 -0.000080 0.008231 0.003247
2.08295 7.94538 4.05890 -0.011159 -0.001252 0.008068
6.52114 11.56907 6.70154 0.005384 0.004824 0.004617
7.54627 0.08701 7.71387 -0.006103 0.001838 0.004629
3.63774 1.72896 8.50161 -0.015103 0.006712 0.006136
2.60578 13.15668 7.49559 -0.000141 -0.002158 0.000268
5.41018 6.20060 9.69176 0.006946 -0.003480 -0.002910
8.97413 3.29938 11.85758 -0.001507 0.002347 0.002562
10.33504 7.69319 0.77282 0.001289 -0.002878 0.006394
12.08301 9.42496 0.84705 -0.000107 0.006319 -0.002941
10.20396 11.48498 11.03848 0.008953 0.001419 -0.005557
8.46081 9.74363 10.93090 0.006448 -0.003588 -0.005851
1.24021 11.84045 0.09916 0.002708 -0.002481 0.002693
1.80784 12.53418 2.41735 -0.001944 -0.005639 -0.002258
11.14284 13.07011 3.24829 -0.007294 0.003328 0.004314
10.57785 12.27841 0.97686 -0.003759 0.001875 0.001849
1.48295 1.82644 7.61006 0.000054 -0.005288 0.002769
10.98657 12.22838 7.70598 0.009287 0.003371 -0.000823
9.87038 1.11273 11.93544 -0.004032 0.001364 -0.005321
9.21511 1.89175 0.70403 -0.005384 0.003053 -0.005239
13.33568 2.68323 1.65122 0.000335 0.002554 0.001049
0.47812 1.85517 12.89613 0.001297 0.002774 0.002105
9.00844 4.07104 1.18247 -0.004130 -0.000970 0.013597
7.09290 5.24339 2.22840 -0.008245 0.006497 0.004682
8.53962 4.13923 6.12526 0.001489 0.002878 0.008463
10.44227 2.91055 5.07082 -0.006010 0.005004 -0.014923
7.28953 9.10395 7.22444 -0.006964 -0.005085 0.000695
3.17331 6.15091 7.15775 -0.001707 0.003929 0.002598
1.13892 10.13723 9.28336 -0.007420 0.000160 -0.009358
13.50516 12.12798 9.93013 -0.004029 -0.003688 -0.003080
3.59317 0.32973 11.53643 -0.000116 -0.001253 -0.001313
4.77011 11.68768 11.02803 -0.009567 -0.002297 -0.007134
13.30370 3.36633 11.21595 0.009259 0.000316 -0.006229
11.57933 3.42734 9.42614 -0.001580 0.001910 -0.000964
1.17452 5.01149 6.92078 0.007510 0.006698 -0.021055
2.91566 4.39661 8.56905 -0.006064 -0.001151 -0.001142
11.87768 7.29229 3.71835 -0.002715 -0.001281 -0.000404
9.78537 8.42061 8.21761 -0.000765 0.001823 -0.000841
7.83803 10.64334 2.45148 0.003877 -0.007924 0.003582
6.40971 12.53424 1.73134 0.001953 0.000790 0.004770
7.89481 1.43334 5.00231 -0.000504 -0.002768 -0.000720
9.33579 13.00437 5.73097 -0.000206 -0.002864 0.000240
4.04004 2.70015 3.04348 0.000021 0.004324 0.013891
2.86087 3.44815 0.97128 0.005561 -0.003827 0.001852
5.90437 1.54189 12.05077 -0.004198 -0.005804 -0.007681
7.10166 0.86520 0.62014 0.006745 -0.007930 -0.004999
11.34722 6.63160 10.34975 0.001921 -0.003277 0.001473
3.77968 2.86957 12.20611 -0.013087 0.005344 -0.012692
-----------------------------------------------------------------------------------
total drift: -0.034200 -0.038317 0.056124
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6129874070 eV
energy without entropy= -1428.6615863964 energy(sigma->0) = -1428.62918707
d Force = 0.9320089E-04[-0.784E-04, 0.265E-03] d Energy = 0.1107031E-03-0.175E-04
d Force =-0.1691520E+01[-0.169E+01,-0.169E+01] d Ewald =-0.1691519E+01-0.244E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1597539E-03 (-0.6338020E-02)
number of electron 691.9999989 magnetization
augmentation part 29.5066622 magnetization
free energy = -0.142861314660E+04 energy without entropy= -0.142866176340E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1168003E-03 (-0.1419295E-03)
number of electron 691.9999989 magnetization
augmentation part 29.5068714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9297
0.9297
free energy = -0.142861326340E+04 energy without entropy= -0.142866192983E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7231210E-05 (-0.3057325E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5068714 magnetization
free energy = -0.142861325617E+04 energy without entropy= -0.142866192195E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1528 2 -55.2401 3 -55.2570 4 -57.1734 5 -55.1026
6 -55.3061 7 -55.3228 8 -55.2082 9 -57.2450 10 -57.2651
11 -55.3590 12 -54.4434 13 -54.3258 14 -55.8766 15 -54.3793
16 -54.4936 17 -55.6897 18 -54.2689 19 -54.3666 20 -55.4134
21 -54.4176 22 -54.2595 23 -57.4330 24 -55.5447 25 -55.5417
26 -57.4786 27 -55.4446 28 -55.5509 29 -55.5159 30 -55.3648
31 -57.4103 32 -57.4557 33 -55.3304 34 -54.1323 35 -54.0861
36 -55.4465 37 -53.8976 38 -54.1581 39 -55.5888 40 -54.1560
41 -54.3232 42 -55.2708 43 -54.2820 44 -54.1401 45 -57.3180
46 -55.3453 47 -55.4277 48 -57.3140 49 -55.2963 50 -55.4988
51 -55.2664 52 -55.2133 53 -56.9569 54 -57.5090 55 -55.3892
56 -54.2181 57 -54.3089 58 -55.7168 59 -54.1927 60 -54.2899
61 -55.9978 62 -54.4016 63 -54.5781 64 -55.4228 65 -54.6815
66 -54.5265 67 -57.2359 68 -55.4075 69 -55.4064 70 -57.2953
71 -55.2460 72 -55.3516 73 -55.3991 74 -55.3295 75 -57.3415
76 -57.1844 77 -55.3276 78 -54.1861 79 -54.2407 80 -55.7647
81 -54.1497 82 -54.2041 83 -56.4595 84 -55.0434 85 -55.0396
86 -56.0544 87 -55.1921 88 -54.6342 89 -57.8768 90 -55.6091
91 -55.6158 92 -57.7295 93 -55.4235 94 -55.4500 95 -55.4325
96 -55.4105 97 -57.3553 98 -57.3022 99 -55.4581 100 -54.5543
101 -54.4419 102 -55.8732 103 -54.3242 104 -54.5325 105 -55.4740
106 -53.8006 107 -53.8629 108 -53.6686 109 -53.9944 110 -54.0600
111 -70.2755 112 -70.6219 113 -70.9169 114 -70.8772 115 -70.6996
116 -70.5789 117 -70.6095 118 -70.7081 119 -71.1971 120 -70.8037
121 -77.2671 122 -75.8461 123 -75.8179 124 -75.9476 125 -76.0035
126 -76.8747 127 -76.1049 128 -76.1995 129 -76.1508 130 -76.1580
131 -77.3130 132 -76.0959 133 -75.9489 134 -75.5388 135 -75.7616
136 -77.1972 137 -75.8669 138 -76.0295 139 -76.0269 140 -75.8896
141 -77.1407 142 -76.6959 143 -76.4511 144 -76.0701 145 -75.9925
146 -37.9662 147 -38.1154 148 -37.6290 149 -37.6386 150 -37.7611
151 -37.7733 152 -37.4908 153 -37.5107 154 -37.7537 155 -37.6578
156 -38.4158 157 -38.2259 158 -37.2941 159 -37.4220 160 -36.9704
161 -37.2921 162 -37.3493 163 -37.4313 164 -37.5871 165 -37.4521
166 -38.2960 167 -38.1269 168 -37.2561 169 -37.7347 170 -37.4210
171 -37.4462 172 -37.6299 173 -37.7381 174 -38.0437 175 -37.8750
176 -38.1771 177 -38.2705 178 -37.2822 179 -37.6882 180 -37.3807
181 -37.2108 182 -37.8816 183 -38.1194 184 -38.1976 185 -37.7524
186 -38.3365 187 -38.3721 188 -37.7121 189 -37.7530 190 -37.6063
191 -37.8218 192 -36.8986 193 -37.0509 194 -37.3501 195 -37.5887
196 -39.8526 197 -36.8334
E-fermi : -0.4012 XC(G=0): -7.3473 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9884 2.00000
2 -22.6722 2.00000
3 -22.6613 2.00000
4 -22.6284 2.00000
5 -22.6225 2.00000
6 -22.5783 2.00000
7 -22.5650 2.00000
8 -22.5357 2.00000
9 -22.4659 2.00000
10 -22.4450 2.00000
11 -22.4062 2.00000
12 -22.3991 2.00000
13 -22.3576 2.00000
14 -22.2956 2.00000
15 -22.2251 2.00000
16 -22.1067 2.00000
17 -22.0888 2.00000
18 -21.9814 2.00000
19 -21.9343 2.00000
20 -21.8962 2.00000
21 -21.8883 2.00000
22 -21.8724 2.00000
23 -21.8006 2.00000
24 -21.7414 2.00000
25 -21.4984 2.00000
26 -20.2744 2.00000
27 -19.9525 2.00000
28 -19.8894 2.00000
29 -19.8735 2.00000
30 -19.7741 2.00000
31 -19.7360 2.00000
32 -19.7351 2.00000
33 -19.6994 2.00000
34 -19.6554 2.00000
35 -19.3862 2.00000
36 -18.1646 2.00000
37 -18.1079 2.00000
38 -17.9763 2.00000
39 -17.9370 2.00000
40 -17.7565 2.00000
41 -17.2816 2.00000
42 -17.1356 2.00000
43 -17.1176 2.00000
44 -16.9768 2.00000
45 -16.9057 2.00000
46 -16.8474 2.00000
47 -16.7685 2.00000
48 -16.6919 2.00000
49 -16.5939 2.00000
50 -16.4074 2.00000
51 -16.0220 2.00000
52 -15.9579 2.00000
53 -15.8643 2.00000
54 -15.7562 2.00000
55 -15.6253 2.00000
56 -15.3633 2.00000
57 -15.2745 2.00000
58 -15.2588 2.00000
59 -15.0733 2.00000
60 -15.0125 2.00000
61 -14.9919 2.00000
62 -14.7845 2.00000
63 -14.7536 2.00000
64 -14.7256 2.00000
65 -14.4254 2.00000
66 -14.3370 2.00000
67 -14.2952 2.00000
68 -14.2224 2.00000
69 -14.1996 2.00000
70 -14.1772 2.00000
71 -14.0872 2.00000
72 -14.0319 2.00000
73 -13.9902 2.00000
74 -13.9734 2.00000
75 -13.9300 2.00000
76 -13.8723 2.00000
77 -13.7167 2.00000
78 -13.6499 2.00000
79 -13.4953 2.00000
80 -13.3886 2.00000
81 -13.0446 2.00000
82 -12.9238 2.00000
83 -12.8835 2.00000
84 -12.7904 2.00000
85 -12.6650 2.00000
86 -12.5690 2.00000
87 -12.5539 2.00000
88 -12.5061 2.00000
89 -12.4504 2.00000
90 -12.2895 2.00000
91 -12.1730 2.00000
92 -12.0014 2.00000
93 -11.9697 2.00000
94 -11.7443 2.00000
95 -11.7061 2.00000
96 -11.6235 2.00000
97 -11.4635 2.00000
98 -11.4512 2.00000
99 -11.3251 2.00000
100 -11.2118 2.00000
101 -11.1698 2.00000
102 -11.0744 2.00000
103 -11.0433 2.00000
104 -10.9971 2.00000
105 -10.9770 2.00000
106 -10.8998 2.00000
107 -10.8376 2.00000
108 -10.6896 2.00000
109 -10.6524 2.00000
110 -10.5729 2.00000
111 -10.5484 2.00000
112 -10.5317 2.00000
113 -10.4240 2.00000
114 -10.3793 2.00000
115 -10.3383 2.00000
116 -10.2713 2.00000
117 -10.2681 2.00000
118 -10.2043 2.00000
119 -10.1871 2.00000
120 -10.1067 2.00000
121 -10.0570 2.00000
122 -10.0073 2.00000
123 -9.9224 2.00000
124 -9.8022 2.00000
125 -9.7151 2.00000
126 -9.5733 2.00000
127 -9.4743 2.00000
128 -9.4209 2.00000
129 -9.3319 2.00000
130 -9.2209 2.00000
131 -9.1757 2.00000
132 -9.1171 2.00000
133 -9.0980 2.00000
134 -9.0431 2.00000
135 -8.9513 2.00000
136 -8.8617 2.00000
137 -8.8190 2.00000
138 -8.8037 2.00000
139 -8.7901 2.00000
140 -8.7078 2.00000
141 -8.6977 2.00000
142 -8.4685 2.00000
143 -8.4050 2.00000
144 -8.3507 2.00000
145 -8.2844 2.00000
146 -8.1406 2.00000
147 -8.1059 2.00000
148 -8.0833 2.00000
149 -8.0115 2.00000
150 -7.9048 2.00000
151 -7.8623 2.00000
152 -7.8433 2.00000
153 -7.7990 2.00000
154 -7.7868 2.00000
155 -7.7124 2.00000
156 -7.6708 2.00000
157 -7.6260 2.00000
158 -7.5730 2.00000
159 -7.5262 2.00000
160 -7.4253 2.00000
161 -7.3893 2.00000
162 -7.3444 2.00000
163 -7.2987 2.00000
164 -7.2165 2.00000
165 -7.1955 2.00000
166 -7.1601 2.00000
167 -7.1407 2.00000
168 -7.1228 2.00000
169 -7.1171 2.00000
170 -7.1006 2.00000
171 -7.0555 2.00000
172 -7.0338 2.00000
173 -7.0233 2.00000
174 -7.0039 2.00000
175 -6.9639 2.00000
176 -6.9371 2.00000
177 -6.9135 2.00000
178 -6.8907 2.00000
179 -6.8559 2.00000
180 -6.8239 2.00000
181 -6.8135 2.00000
182 -6.7963 2.00000
183 -6.7488 2.00000
184 -6.7424 2.00000
185 -6.6914 2.00000
186 -6.6860 2.00000
187 -6.6594 2.00000
188 -6.6371 2.00000
189 -6.5900 2.00000
190 -6.5723 2.00000
191 -6.5250 2.00000
192 -6.4780 2.00000
193 -6.4595 2.00000
194 -6.4397 2.00000
195 -6.3993 2.00000
196 -6.3798 2.00000
197 -6.3777 2.00000
198 -6.3558 2.00000
199 -6.3361 2.00000
200 -6.2939 2.00000
201 -6.2695 2.00000
202 -6.2279 2.00000
203 -6.1969 2.00000
204 -6.1832 2.00000
205 -6.1470 2.00000
206 -6.1276 2.00000
207 -6.1059 2.00000
208 -6.0978 2.00000
209 -6.0516 2.00000
210 -6.0277 2.00000
211 -6.0060 2.00000
212 -5.9936 2.00000
213 -5.9520 2.00000
214 -5.9440 2.00000
215 -5.9206 2.00000
216 -5.9067 2.00000
217 -5.8909 2.00000
218 -5.8699 2.00000
219 -5.8525 2.00000
220 -5.8270 2.00000
221 -5.8000 2.00000
222 -5.7698 2.00000
223 -5.7569 2.00000
224 -5.7124 2.00000
225 -5.6943 2.00000
226 -5.6832 2.00000
227 -5.6393 2.00000
228 -5.6177 2.00000
229 -5.5773 2.00000
230 -5.5518 2.00000
231 -5.5328 2.00000
232 -5.5206 2.00000
233 -5.5170 2.00000
234 -5.4620 2.00000
235 -5.4516 2.00000
236 -5.3996 2.00000
237 -5.3795 2.00000
238 -5.3586 2.00000
239 -5.3301 2.00000
240 -5.3104 2.00000
241 -5.2862 2.00000
242 -5.2574 2.00000
243 -5.2404 2.00000
244 -5.2100 2.00000
245 -5.1919 2.00000
246 -5.1802 2.00000
247 -5.1203 2.00000
248 -5.1036 2.00000
249 -5.0947 2.00000
250 -5.0788 2.00000
251 -5.0580 2.00000
252 -5.0132 2.00000
253 -4.9801 2.00000
254 -4.9668 2.00000
255 -4.9405 2.00000
256 -4.9188 2.00000
257 -4.8536 2.00000
258 -4.8425 2.00000
259 -4.8193 2.00000
260 -4.7845 2.00000
261 -4.7716 2.00000
262 -4.7389 2.00000
263 -4.6958 2.00000
264 -4.6451 2.00000
265 -4.6304 2.00000
266 -4.5634 2.00000
267 -4.4923 2.00000
268 -4.4004 2.00000
269 -4.3430 2.00000
270 -4.3184 2.00000
271 -4.2954 2.00000
272 -4.1481 2.00000
273 -4.1455 2.00000
274 -4.1115 2.00000
275 -4.0809 2.00000
276 -3.9932 2.00000
277 -3.9917 2.00000
278 -3.8696 2.00000
279 -3.8155 2.00000
280 -3.7145 2.00000
281 -3.6089 2.00000
282 -3.5658 2.00000
283 -3.4516 2.00000
284 -3.4447 2.00000
285 -3.4262 2.00000
286 -3.4085 2.00000
287 -3.2728 2.00000
288 -3.1354 2.00000
289 -3.0665 2.00000
290 -2.9890 2.00000
291 -2.9334 2.00000
292 -2.9064 2.00000
293 -2.8756 2.00000
294 -2.8707 2.00000
295 -2.8505 2.00000
296 -2.8153 2.00000
297 -2.7848 2.00000
298 -2.7571 2.00000
299 -2.7443 2.00000
300 -2.6834 2.00000
301 -2.6386 2.00000
302 -2.6297 2.00000
303 -2.6018 2.00000
304 -2.5639 2.00000
305 -2.5173 2.00000
306 -2.4959 2.00000
307 -2.4760 2.00000
308 -2.3930 2.00000
309 -2.3805 2.00000
310 -2.3742 2.00000
311 -2.3582 2.00000
312 -2.3228 2.00000
313 -2.3013 2.00000
314 -2.2947 2.00000
315 -2.2370 2.00000
316 -2.2231 2.00000
317 -2.1922 2.00000
318 -2.0775 2.00000
319 -1.9916 2.00000
320 -1.9409 2.00000
321 -1.8977 2.00000
322 -1.8644 2.00000
323 -1.8511 2.00000
324 -1.8189 2.00000
325 -1.8076 2.00000
326 -1.7947 2.00000
327 -1.7784 2.00000
328 -1.7476 2.00000
329 -1.6896 2.00000
330 -1.6479 2.00000
331 -1.6428 2.00000
332 -1.5653 2.00000
333 -1.5554 2.00000
334 -1.5086 2.00000
335 -1.5004 2.00000
336 -1.4731 2.00000
337 -1.4566 2.00000
338 -1.4140 2.00000
339 -1.3934 2.00000
340 -1.3177 2.00000
341 -1.2107 2.00000
342 -0.9007 2.00234
343 -0.7282 2.04292
344 -0.6535 2.07052
345 -0.5596 1.97596
346 -0.5380 1.90825
347 0.4895 -0.00000
348 0.5852 -0.00000
349 0.7849 -0.00000
350 0.8420 -0.00000
351 1.0218 -0.00000
352 1.1516 -0.00000
353 1.6047 -0.00000
354 1.6197 -0.00000
355 1.7694 -0.00000
356 1.7943 -0.00000
357 1.8457 -0.00000
358 1.9090 -0.00000
359 1.9257 -0.00000
360 2.1125 -0.00000
361 2.1734 -0.00000
362 2.6814 -0.00000
363 2.9187 -0.00000
364 3.0143 -0.00000
365 3.0251 -0.00000
366 3.0787 -0.00000
367 3.1664 -0.00000
368 3.1910 -0.00000
369 3.2238 -0.00000
370 3.3031 -0.00000
371 3.3152 -0.00000
372 3.3555 -0.00000
373 3.3810 -0.00000
374 3.4751 -0.00000
375 3.5442 -0.00000
376 3.5486 -0.00000
377 3.5865 -0.00000
378 3.6113 -0.00000
379 3.6862 -0.00000
380 3.7758 -0.00000
381 3.8138 -0.00000
382 3.9904 -0.00000
383 4.0719 -0.00000
384 4.1678 -0.00000
385 4.3959 -0.00000
386 4.5643 -0.00000
387 4.5989 -0.00000
388 4.6294 -0.00000
389 4.6524 -0.00000
390 4.6679 -0.00000
391 4.7226 -0.00000
392 4.7585 -0.00000
393 4.7962 -0.00000
394 4.8196 -0.00000
395 4.8661 -0.00000
396 4.9359 0.00000
397 4.9550 0.00000
398 4.9831 0.00000
399 5.0058 0.00000
400 5.0271 0.00000
401 5.0410 0.00000
402 5.0875 0.00000
403 5.1035 0.00000
404 5.1344 0.00000
405 5.2185 0.00000
406 5.2408 0.00000
407 5.3643 0.00000
408 5.4128 0.00000
409 5.4605 0.00000
410 5.5274 0.00000
411 5.6004 0.00000
412 5.6614 0.00000
413 5.7007 0.00000
414 5.7968 0.00000
415 5.8727 0.00000
416 5.9392 0.00000
417 5.9815 0.00000
418 6.0791 0.00000
419 6.1459 0.00000
420 6.1676 0.00000
421 6.2107 0.00000
422 6.2737 0.00000
423 6.3228 0.00000
424 6.3560 0.00000
425 6.3633 0.00000
426 6.4285 0.00000
427 6.5088 0.00000
428 6.5571 0.00000
429 6.5916 0.00000
430 6.6677 0.00000
431 6.7002 0.00000
432 6.7148 0.00000
433 6.7282 0.00000
434 6.7755 0.00000
435 6.7891 0.00000
436 6.8478 0.00000
437 6.8800 0.00000
438 6.9124 0.00000
439 6.9312 0.00000
440 6.9941 0.00000
441 6.9996 0.00000
442 7.0311 0.00000
443 7.0753 0.00000
444 7.1312 0.00000
445 7.1401 0.00000
446 7.1732 0.00000
447 7.1914 0.00000
448 7.2218 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.452 -0.028 -0.312 -0.105 -0.003 -0.070
-4.357 2.232 0.286 0.050 0.239 0.067 0.002 0.045
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.028 0.050 -0.201 1.398 0.207 -0.039 0.119 0.027
-0.312 0.239 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3738.23790 112.16621 -2964.28395 -198.75090 2268.59054 1116.52812
Hartree 6041.61817 9689.72950 6537.50839 -319.50095 1159.85882 204.06196
E(xc) -2772.31472 -2774.38872 -2772.12986 0.97909 5.80588 4.89084
Local -10931.84280-18525.37536-12262.29171 544.86382 -3356.85973 -1241.26986
n-local -1260.06403 -1258.54607 -1257.74104 -8.16121 -0.00017 -5.21966
augment 137.09659 139.35214 140.82718 -0.36469 2.26648 0.26602
Kinetic 11607.87339 11704.34270 11663.00874 -16.84345 -81.16526 -74.88776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0569129 -16.9052063 -19.2878691 2.2217223 -1.5034396 4.3696645
in kB -13.0808006 -11.0253075 -12.5792423 1.4489721 -0.9805195 2.8498259
external PRESSURE = -12.2284501 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+02 -.130E+02 -.765E+02 0.516E+02 0.142E+02 0.788E+02 -.355E+01 -.114E+01 -.225E+01 0.216E-03 -.319E-03 -.757E-03
-.557E+02 0.704E+02 -.960E+02 0.562E+02 -.711E+02 0.966E+02 -.517E+00 0.657E+00 -.586E+00 0.116E-02 0.521E-03 -.335E-03
-.521E+02 -.252E+02 -.187E+02 0.527E+02 0.263E+02 0.185E+02 -.607E+00 -.105E+01 0.205E+00 -.511E-03 0.736E-03 0.597E-03
-.291E+02 -.320E+01 -.330E+01 0.326E+02 0.404E+01 0.593E+01 -.355E+01 -.840E+00 -.264E+01 -.118E-02 0.126E-03 0.128E-02
-.549E+02 -.763E+02 -.416E+01 0.551E+02 0.797E+02 0.249E+01 -.170E+00 -.339E+01 0.167E+01 -.473E-03 0.134E-02 0.829E-03
-.599E+02 -.783E+01 0.266E+01 0.594E+02 0.832E+01 -.380E+01 0.532E+00 -.479E+00 0.114E+01 0.137E-03 -.222E-04 0.878E-04
-.402E+02 0.109E+03 -.431E+02 0.397E+02 -.111E+03 0.428E+02 0.451E+00 0.108E+01 0.276E+00 0.101E-02 -.212E-03 -.940E-03
-.359E+02 0.149E+03 -.125E+03 0.356E+02 -.152E+03 0.126E+03 0.256E+00 0.294E+01 -.119E+01 0.179E-02 -.995E-03 -.104E-02
-.102E+02 0.698E+02 0.265E+02 0.772E+01 -.706E+02 -.300E+02 0.252E+01 0.794E+00 0.347E+01 0.212E-02 -.156E-02 -.241E-02
-.451E+02 0.226E+02 0.221E+02 0.422E+02 -.246E+02 -.249E+02 0.289E+01 0.195E+01 0.286E+01 0.128E-02 -.470E-03 -.147E-02
-.335E+02 0.228E+02 0.810E+01 0.349E+02 -.203E+02 -.255E+01 -.131E+01 -.251E+01 -.554E+01 0.124E-02 -.226E-02 -.717E-03
-.979E+02 -.437E+02 0.117E+03 0.995E+02 0.443E+02 -.118E+03 -.152E+01 -.680E+00 0.128E+01 0.203E-02 -.101E-02 -.658E-03
-.620E+02 -.900E+02 0.925E+02 0.639E+02 0.915E+02 -.931E+02 -.196E+01 -.145E+01 0.607E+00 0.401E-03 -.576E-03 0.826E-03
0.358E+02 -.350E+01 0.101E+03 -.359E+02 0.267E+00 -.108E+03 0.124E+00 0.324E+01 0.674E+01 0.957E-03 -.892E-03 0.219E-02
0.147E+03 0.608E+02 -.550E+01 -.148E+03 -.614E+02 0.655E+01 0.135E+01 0.612E+00 -.106E+01 0.624E-03 -.249E-02 0.155E-02
0.129E+03 0.997E+02 0.390E+01 -.130E+03 -.101E+03 -.389E+01 0.147E+01 0.904E+00 -.232E-01 0.755E-03 -.342E-02 0.479E-03
-.134E+02 -.725E+02 0.713E+02 0.170E+02 0.791E+02 -.695E+02 -.362E+01 -.655E+01 -.170E+01 -.753E-03 -.325E-02 0.228E-03
-.104E+03 0.101E+02 0.628E+02 0.106E+03 -.117E+02 -.631E+02 -.195E+01 0.161E+01 0.264E+00 0.135E-02 -.228E-02 0.168E-05
-.140E+03 -.165E+02 0.234E+02 0.143E+03 0.161E+02 -.237E+02 -.226E+01 0.411E+00 0.322E+00 0.832E-03 -.266E-03 -.100E-02
-.259E+02 -.254E+01 0.365E+02 0.234E+02 -.283E+01 -.396E+02 0.253E+01 0.535E+01 0.315E+01 0.118E-02 0.310E-04 0.151E-03
0.630E+02 -.841E+02 0.125E+02 -.644E+02 0.850E+02 -.118E+02 0.144E+01 -.825E+00 -.726E+00 0.259E-03 0.115E-03 0.534E-04
0.924E+02 -.606E+02 0.642E+02 -.943E+02 0.607E+02 -.643E+02 0.200E+01 -.446E-01 0.526E-01 -.180E-02 -.209E-02 0.423E-03
-.346E+02 -.164E+02 -.263E+02 0.355E+02 0.199E+02 0.287E+02 -.928E+00 -.353E+01 -.233E+01 0.128E-02 -.647E-03 -.134E-02
-.429E+02 0.293E+02 -.468E+02 0.439E+02 -.292E+02 0.477E+02 -.959E+00 -.339E-01 -.917E+00 0.202E-02 -.334E-03 -.552E-03
0.352E+02 -.469E+02 -.113E+02 -.356E+02 0.480E+02 0.116E+02 0.464E+00 -.110E+01 -.341E+00 0.345E-03 0.316E-03 0.249E-03
-.289E+02 -.311E+02 -.227E+02 0.305E+02 0.341E+02 0.257E+02 -.157E+01 -.297E+01 -.296E+01 0.135E-02 0.690E-03 -.685E-03
0.107E+03 -.650E+02 -.268E+01 -.109E+03 0.668E+02 0.140E+01 0.231E+01 -.180E+01 0.127E+01 -.188E-02 -.513E-03 0.276E-02
0.989E+02 -.196E+02 -.288E+02 -.998E+02 0.196E+02 0.280E+02 0.901E+00 0.223E-02 0.761E+00 -.274E-02 -.759E-03 0.274E-02
0.293E+02 0.530E+02 -.657E+02 -.289E+02 -.542E+02 0.656E+02 -.382E+00 0.125E+01 0.122E+00 -.180E-02 -.293E-03 0.607E-03
-.474E+02 0.839E+02 -.775E+02 0.499E+02 -.860E+02 0.792E+02 -.247E+01 0.215E+01 -.167E+01 0.554E-03 -.409E-03 -.162E-02
0.830E+02 0.262E+02 -.409E+02 -.850E+02 -.292E+02 0.384E+02 0.205E+01 0.299E+01 0.248E+01 -.236E-02 0.730E-03 0.168E-02
0.660E+02 0.178E+02 -.495E+02 -.673E+02 -.215E+02 0.477E+02 0.129E+01 0.372E+01 0.173E+01 -.281E-02 -.174E-03 0.510E-02
0.790E+02 -.559E+02 -.583E+02 -.749E+02 0.614E+02 0.592E+02 -.418E+01 -.549E+01 -.862E+00 -.316E-02 0.181E-02 0.250E-02
0.270E+02 0.598E+02 -.142E+03 -.266E+02 -.611E+02 0.144E+03 -.405E+00 0.133E+01 -.252E+01 -.511E-03 0.246E-03 0.177E-02
-.399E+02 0.547E+02 -.126E+03 0.410E+02 -.552E+02 0.127E+03 -.107E+01 0.473E+00 -.148E+01 -.116E-02 -.621E-05 0.168E-03
0.712E+02 0.120E+02 -.269E+01 -.766E+02 -.167E+02 0.244E+01 0.540E+01 0.468E+01 0.234E+00 -.232E-02 0.684E-03 0.202E-02
0.116E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.800E+02 0.624E+00 -.259E+01 0.215E+01 -.382E-02 0.231E-02 0.348E-02
0.135E+03 -.807E+02 0.661E+02 -.136E+03 0.817E+02 -.682E+02 0.107E+01 -.965E+00 0.206E+01 -.445E-02 0.296E-02 0.452E-02
-.421E+02 -.868E+01 -.550E+02 0.438E+02 0.109E+02 0.614E+02 -.169E+01 -.222E+01 -.641E+01 -.321E-03 0.792E-03 0.164E-03
-.163E+03 0.309E+01 0.267E+01 0.165E+03 -.374E+01 -.381E+01 -.203E+01 0.640E+00 0.115E+01 -.192E-03 0.267E-02 0.123E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.245E+02 -.219E+01 0.384E+00 -.118E+00 -.987E-03 0.224E-02 -.278E-03
-.769E+02 -.296E+02 0.197E+02 0.762E+02 0.286E+02 -.262E+02 0.694E+00 0.989E+00 0.649E+01 -.386E-03 0.869E-03 -.949E-05
0.806E+02 -.508E+02 -.401E+02 -.820E+02 0.513E+02 0.408E+02 0.140E+01 -.497E+00 -.653E+00 -.858E-03 0.508E-03 0.133E-02
0.130E+03 -.104E+02 -.153E+02 -.132E+03 0.107E+02 0.150E+02 0.215E+01 -.253E+00 0.310E+00 -.172E-02 0.644E-03 -.316E-03
-.293E+02 -.800E+01 -.352E+02 0.291E+02 0.999E+01 0.391E+02 0.240E+00 -.199E+01 -.388E+01 0.404E-03 -.483E-03 -.927E-03
0.485E+02 0.301E+02 0.860E+01 -.494E+02 -.304E+02 -.762E+01 0.840E+00 0.295E+00 -.987E+00 -.220E-02 0.146E-02 -.165E-03
-.522E+02 -.605E+02 0.583E+02 0.529E+02 0.615E+02 -.578E+02 -.625E+00 -.964E+00 -.477E+00 -.277E-02 0.272E-02 -.996E-03
-.405E+02 -.480E+02 0.123E+02 0.397E+02 0.487E+02 -.820E+01 0.748E+00 -.689E+00 -.410E+01 -.193E-02 0.222E-02 -.727E-03
-.103E+03 -.786E+02 0.989E+02 0.105E+03 0.805E+02 -.990E+02 -.243E+01 -.184E+01 0.121E+00 -.331E-02 0.274E-02 -.505E-03
-.197E+02 -.177E+02 0.920E+02 0.205E+02 0.176E+02 -.926E+02 -.785E+00 0.670E-01 0.628E+00 -.311E-03 0.214E-02 -.525E-03
0.114E+03 0.453E+02 0.794E+02 -.115E+03 -.460E+02 -.797E+02 0.897E+00 0.702E+00 0.302E+00 -.170E-02 0.285E-03 -.456E-03
0.139E+03 0.834E+02 0.270E+02 -.141E+03 -.857E+02 -.268E+02 0.257E+01 0.223E+01 -.259E+00 -.104E-02 0.121E-02 -.133E-02
0.745E+02 0.295E+02 0.625E+02 -.733E+02 -.307E+02 -.661E+02 -.122E+01 0.117E+01 0.358E+01 -.102E-02 -.519E-03 0.747E-03
-.181E+02 -.450E+02 0.123E+02 0.171E+02 0.484E+02 -.168E+02 0.986E+00 -.338E+01 0.452E+01 0.954E-03 0.124E-02 0.930E-03
0.375E+02 -.163E+02 -.691E+02 -.392E+02 0.181E+02 0.748E+02 0.170E+01 -.175E+01 -.571E+01 0.201E-03 -.520E-03 0.400E-03
0.161E+03 0.212E+02 0.520E+01 -.163E+03 -.220E+02 -.672E+01 0.242E+01 0.741E+00 0.152E+01 0.850E-03 -.115E-02 0.344E-03
0.157E+03 0.158E+02 -.276E+02 -.159E+03 -.164E+02 0.274E+02 0.155E+01 0.615E+00 0.251E+00 0.522E-03 -.214E-02 0.152E-02
-.151E+02 -.380E+02 -.258E+02 0.168E+02 0.362E+02 0.185E+02 -.176E+01 0.179E+01 0.729E+01 0.676E-03 -.108E-02 0.331E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.712E+00 -.893E+00 0.219E-02 -.888E-03 0.169E-02
-.145E+03 -.395E+02 -.997E+02 0.147E+03 0.392E+02 0.100E+03 -.228E+01 0.274E+00 -.351E+00 0.167E-02 -.288E-04 -.394E-03
0.297E+01 -.251E+02 -.156E+02 -.899E+01 0.285E+02 0.180E+02 0.602E+01 -.343E+01 -.243E+01 0.235E-02 -.133E-02 -.435E-03
0.372E+02 -.371E+02 0.105E+03 -.376E+02 0.376E+02 -.107E+03 0.466E+00 -.547E+00 0.260E+01 0.139E-02 -.258E-04 -.324E-03
0.973E+02 -.621E+02 0.128E+03 -.982E+02 0.630E+02 -.129E+03 0.892E+00 -.931E+00 0.110E+01 0.100E-02 -.639E-03 -.928E-03
0.311E+02 0.405E+02 0.476E+02 -.274E+02 -.444E+02 -.506E+02 -.364E+01 0.388E+01 0.304E+01 -.877E-04 -.101E-02 0.751E-03
-.169E+02 0.505E+02 -.115E+03 0.169E+02 -.502E+02 0.116E+03 0.276E-01 -.199E+00 -.923E+00 0.831E-03 -.150E-02 0.622E-03
-.760E+02 0.543E+02 -.953E+02 0.769E+02 -.551E+02 0.964E+02 -.978E+00 0.787E+00 -.113E+01 0.151E-02 -.147E-02 0.170E-02
0.564E+02 -.164E+01 0.399E+02 -.580E+02 0.435E+01 -.371E+02 0.168E+01 -.269E+01 -.281E+01 0.740E-04 -.344E-03 -.167E-02
0.828E+02 0.517E+02 0.435E+02 -.839E+02 -.523E+02 -.431E+02 0.111E+01 0.558E+00 -.408E+00 0.462E-03 0.862E-03 -.481E-03
-.302E+02 -.227E+02 0.196E+02 0.303E+02 0.237E+02 -.189E+02 -.149E+00 -.955E+00 -.680E+00 -.103E-03 0.622E-03 -.538E-03
0.394E+02 -.101E+02 0.201E+02 -.418E+02 0.118E+02 -.170E+02 0.244E+01 -.176E+01 -.308E+01 -.220E-03 0.572E-03 -.246E-02
-.117E+03 -.448E+02 -.477E+01 0.120E+03 0.469E+02 0.470E+01 -.266E+01 -.212E+01 0.644E-01 0.109E-02 0.289E-03 0.108E-02
-.796E+02 0.188E+02 -.190E+02 0.806E+02 -.186E+02 0.186E+02 -.108E+01 -.268E+00 0.361E+00 0.223E-02 0.108E-03 0.138E-02
0.581E+02 0.927E+02 0.427E+00 -.587E+02 -.935E+02 -.117E+01 0.560E+00 0.761E+00 0.739E+00 0.281E-02 -.373E-03 0.571E-03
0.139E+03 0.972E+02 0.388E+02 -.142E+03 -.989E+02 -.390E+02 0.239E+01 0.177E+01 0.198E+00 0.189E-02 0.647E-03 -.345E-03
-.735E+01 0.752E+02 0.307E+01 0.982E+01 -.774E+02 -.576E+01 -.247E+01 0.224E+01 0.270E+01 0.985E-03 -.312E-03 0.141E-02
-.531E+02 0.453E+02 -.432E+02 0.543E+02 -.482E+02 0.402E+02 -.120E+01 0.288E+01 0.294E+01 0.168E-02 -.960E-03 0.226E-02
-.187E+02 0.113E+01 -.747E+02 0.157E+02 0.420E+01 0.768E+02 0.298E+01 -.533E+01 -.210E+01 0.189E-02 0.218E-03 0.137E-02
0.769E+02 0.657E+02 0.535E+02 -.786E+02 -.673E+02 -.550E+02 0.176E+01 0.162E+01 0.147E+01 0.156E-02 0.194E-03 0.228E-02
0.718E+02 0.627E+02 0.152E+02 -.738E+02 -.636E+02 -.155E+02 0.209E+01 0.823E+00 0.331E+00 0.100E-03 0.947E-03 0.219E-02
-.749E+02 0.333E+02 -.638E+02 0.782E+02 -.398E+02 0.625E+02 -.329E+01 0.657E+01 0.136E+01 0.299E-03 0.225E-02 0.136E-02
-.144E+03 -.662E+02 -.144E+03 0.146E+03 0.674E+02 0.145E+03 -.170E+01 -.119E+01 -.877E+00 0.328E-02 0.175E-02 0.193E-02
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.149E+03 -.256E+01 -.122E+00 -.147E+01 0.291E-02 0.377E-03 0.202E-02
-.474E+02 -.554E+02 0.337E+02 0.444E+02 0.553E+02 -.376E+02 0.298E+01 0.103E+00 0.390E+01 -.327E-02 0.421E-02 0.310E-02
0.935E+00 -.712E+02 -.456E+02 -.264E+00 0.725E+02 0.475E+02 -.680E+00 -.122E+01 -.199E+01 -.134E-02 0.122E-03 0.147E-02
0.118E+03 0.229E+01 0.136E+02 -.120E+03 -.340E+01 -.128E+02 0.203E+01 0.111E+01 -.756E+00 -.816E-03 0.115E-02 0.402E-03
-.214E+02 0.862E+01 0.832E+02 0.251E+02 -.121E+02 -.795E+02 -.368E+01 0.350E+01 -.363E+01 -.151E-02 0.536E-03 0.106E-02
-.843E+02 -.705E+02 0.156E+03 0.859E+02 0.711E+02 -.158E+03 -.160E+01 -.606E+00 0.142E+01 -.323E-02 0.233E-02 0.424E-03
-.136E+03 -.559E+02 0.694E+02 0.139E+03 0.557E+02 -.695E+02 -.317E+01 0.167E+00 0.128E+00 -.203E-02 0.367E-02 0.506E-02
0.409E+02 -.239E+02 0.555E+02 -.415E+02 0.283E+02 -.580E+02 0.588E+00 -.440E+01 0.250E+01 -.206E-02 -.319E-02 -.144E-02
0.990E+01 -.262E+02 -.197E+02 -.106E+02 0.277E+02 0.196E+02 0.704E+00 -.151E+01 0.489E-01 -.110E-02 -.321E-03 -.902E-03
-.761E+02 0.741E+01 0.111E+03 0.761E+02 -.653E+01 -.112E+03 -.660E-01 -.887E+00 0.139E+01 0.761E-03 -.737E-04 -.933E-03
-.159E+02 -.258E+02 0.958E+02 0.136E+02 0.298E+02 -.974E+02 0.233E+01 -.401E+01 0.157E+01 -.591E-04 -.342E-03 0.587E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.890E+00 0.595E+00 0.296E+01 0.181E-02 0.746E-03 -.500E-03
-.104E+03 0.534E+02 0.797E+02 0.104E+03 -.541E+02 -.804E+02 -.514E+00 0.734E+00 0.717E+00 0.179E-02 0.256E-03 -.256E-03
-.438E+02 -.330E+01 -.803E+02 0.440E+02 0.297E+01 0.811E+02 -.195E+00 0.327E+00 -.827E+00 0.223E-02 -.244E-03 -.119E-02
0.246E+02 -.377E+02 -.136E+03 -.262E+02 0.386E+02 0.138E+03 0.161E+01 -.880E+00 -.267E+01 0.112E-02 -.874E-03 -.124E-02
-.175E+02 0.204E+02 -.453E+02 0.198E+02 -.241E+02 0.464E+02 -.225E+01 0.362E+01 -.111E+01 0.242E-02 0.134E-02 -.618E-04
-.274E+02 0.707E+02 0.361E+02 0.299E+02 -.738E+02 -.338E+02 -.251E+01 0.304E+01 -.235E+01 0.888E-03 -.746E-05 -.105E-02
0.401E+02 -.335E+02 0.618E+02 -.432E+02 0.384E+02 -.641E+02 0.315E+01 -.490E+01 0.233E+01 0.182E-02 0.294E-03 -.126E-02
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.596E+00 0.163E+01 0.111E+01 0.305E-03 -.215E-04 -.243E-02
0.833E+02 0.479E+02 0.161E+03 -.843E+02 -.488E+02 -.163E+03 0.990E+00 0.847E+00 0.172E+01 -.467E-03 -.722E-03 -.150E-02
0.182E+02 0.143E+02 0.304E+02 -.139E+02 -.198E+02 -.291E+02 -.432E+01 0.550E+01 -.133E+01 -.500E-03 -.185E-03 -.607E-03
-.910E+01 -.110E+03 -.659E+02 0.941E+01 0.112E+03 0.671E+02 -.300E+00 -.190E+01 -.126E+01 0.280E-03 -.651E-04 -.291E-03
-.454E+02 -.959E+02 -.717E+02 0.463E+02 0.966E+02 0.731E+02 -.913E+00 -.692E+00 -.135E+01 0.990E-03 0.330E-03 -.154E-02
0.632E+02 -.350E+01 0.325E+02 -.673E+02 0.543E+01 -.390E+02 0.406E+01 -.192E+01 0.648E+01 0.479E-05 -.785E-05 -.115E-02
0.113E+03 -.477E+02 -.870E+02 -.115E+03 0.487E+02 0.889E+02 0.187E+01 -.991E+00 -.190E+01 -.176E-02 -.452E-03 -.193E-02
0.109E+03 -.736E+02 -.421E+02 -.110E+03 0.743E+02 0.417E+02 0.986E+00 -.697E+00 0.331E+00 -.148E-02 0.263E-03 -.174E-02
0.458E+02 -.437E+02 0.305E+02 -.471E+02 0.446E+02 -.323E+02 0.128E+01 -.835E+00 0.174E+01 0.132E-03 0.231E-02 -.144E-02
-.273E+02 0.443E+02 0.590E+02 0.270E+02 -.441E+02 -.601E+02 0.316E+00 -.217E+00 0.110E+01 0.737E-03 0.289E-02 -.132E-02
-.616E+02 0.711E+02 0.542E+02 0.627E+02 -.716E+02 -.555E+02 -.107E+01 0.452E+00 0.124E+01 0.589E-03 0.173E-02 0.300E-03
0.109E+03 0.544E+01 0.636E+02 -.114E+03 -.526E+01 -.651E+02 0.496E+01 -.191E+00 0.149E+01 -.959E-04 0.216E-02 -.365E-02
-.131E+03 0.353E+02 -.868E+01 0.139E+03 -.365E+02 0.760E+01 -.830E+01 0.117E+01 0.108E+01 0.316E-02 -.212E-02 -.317E-02
-.404E+02 0.383E+02 0.496E+02 0.422E+02 -.398E+02 -.527E+02 -.174E+01 0.159E+01 0.304E+01 0.357E-02 -.196E-02 0.730E-05
0.826E+02 -.718E+02 -.120E+03 -.837E+02 0.742E+02 0.125E+03 0.106E+01 -.246E+01 -.473E+01 -.544E-02 0.119E-03 0.482E-02
-.970E+02 -.140E+02 0.724E+02 0.101E+03 0.129E+02 -.747E+02 -.355E+01 0.107E+01 0.232E+01 -.195E-02 -.887E-04 -.124E-02
0.707E+02 0.133E+01 -.744E+02 -.691E+02 -.274E+01 0.764E+02 -.162E+01 0.141E+01 -.199E+01 -.947E-03 0.162E-04 0.201E-02
0.312E+02 0.620E+02 0.117E+03 -.329E+02 -.637E+02 -.120E+03 0.171E+01 0.170E+01 0.358E+01 -.230E-02 0.465E-03 -.171E-02
-.193E+00 0.222E+02 -.136E+03 0.543E+00 -.228E+02 0.141E+03 -.365E+00 0.519E+00 -.542E+01 0.483E-02 0.301E-03 0.343E-02
0.900E+01 0.883E+02 0.827E+02 -.118E+02 -.949E+02 -.849E+02 0.282E+01 0.670E+01 0.228E+01 -.110E-02 0.180E-03 -.111E-02
0.651E+02 -.289E+02 0.679E+02 -.662E+02 0.296E+02 -.697E+02 0.103E+01 -.651E+00 0.177E+01 0.420E-02 0.753E-03 -.260E-02
0.134E+03 0.934E+01 0.202E+02 -.158E+03 -.246E+02 0.992E+01 0.245E+02 0.152E+02 -.301E+02 -.167E-02 -.928E-02 0.447E-02
0.650E+02 0.174E+03 -.169E+03 -.847E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.208E-02 -.148E-03 -.412E-02
0.706E+02 -.186E+03 0.238E+03 -.807E+02 0.227E+03 -.273E+03 0.102E+02 -.413E+02 0.350E+02 -.670E-02 0.924E-02 0.150E-02
-.280E+02 0.286E+03 -.142E+03 0.370E+02 -.329E+03 0.176E+03 -.899E+01 0.433E+02 -.345E+02 0.636E-02 -.568E-02 -.149E-01
-.169E+03 -.277E+03 0.217E+02 0.183E+03 0.331E+03 -.291E+02 -.139E+02 -.534E+02 0.745E+01 0.337E-02 -.385E-02 -.480E-02
-.644E+02 -.240E+02 0.106E+03 0.846E+02 0.362E+02 -.144E+03 -.202E+02 -.122E+02 0.375E+02 -.193E-02 0.136E-02 -.272E-03
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.481E-02 -.601E-02 -.597E-02
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.809E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.993E-02 -.320E-02 -.439E-03
-.116E+03 0.832E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 -.241E-02 -.152E-02 0.572E-02
0.182E+03 -.205E+03 -.980E+02 -.214E+03 0.249E+03 0.887E+02 0.326E+02 -.443E+02 0.922E+01 -.149E-01 0.636E-03 0.171E-01
-.156E+03 -.251E+02 -.143E+03 0.187E+03 0.175E+02 0.171E+03 -.312E+02 0.767E+01 -.279E+02 0.852E-02 -.379E-02 0.424E-02
-.209E+02 0.216E+03 0.109E+02 -.598E+01 -.262E+03 -.210E+02 0.269E+02 0.459E+02 0.101E+02 0.641E-02 -.717E-02 0.219E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.227E+02 -.587E-02 0.530E-02 -.268E-03
0.347E+03 0.131E+03 0.886E+01 -.397E+03 -.151E+03 0.781E+00 0.501E+02 0.200E+02 -.964E+01 0.151E-02 -.879E-03 0.313E-02
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.316E+02 -.354E+01 -.408E+02 -.987E-02 0.159E-01 0.172E-01
-.212E+03 -.569E+02 -.194E+03 0.233E+03 0.830E+02 0.219E+03 -.209E+02 -.262E+02 -.251E+02 0.129E-03 0.799E-02 0.204E-02
0.242E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.133E+02 0.354E-02 0.112E-01 -.898E-03
-.112E+03 -.671E+02 0.193E+03 0.156E+03 0.924E+02 -.213E+03 -.441E+02 -.253E+02 0.198E+02 -.833E-02 -.100E-02 -.105E-01
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.655E+01 0.506E+02 0.188E+02 -.925E+01 0.804E-02 0.196E-02 0.155E-02
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.158E+02 0.773E-02 0.394E-03 0.123E-01
0.113E+03 -.966E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.839E+01 -.276E+02 -.331E+02 -.626E-02 0.338E-03 -.149E-02
0.220E+03 0.544E+02 -.135E+03 -.245E+03 -.650E+02 0.181E+03 0.255E+02 0.105E+02 -.454E+02 -.115E-01 -.163E-01 -.758E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 0.296E-02 -.491E-02 -.117E-04
0.890E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.110E-01 0.222E-02 -.498E-02
-.122E+02 0.816E+02 0.273E+03 0.194E+02 -.810E+02 -.329E+03 -.719E+01 -.624E+00 0.559E+02 0.402E-03 -.456E-02 0.311E-02
-.107E+02 -.424E+02 0.246E+01 0.109E+02 0.480E+02 -.474E+01 -.219E+00 -.555E+01 0.228E+01 -.204E-03 -.139E-03 0.438E-03
-.438E+01 0.565E+02 -.476E+02 0.386E+01 -.619E+02 0.501E+02 0.522E+00 0.535E+01 -.245E+01 0.235E-03 -.452E-03 -.485E-03
-.424E+02 -.143E+02 0.544E+02 0.458E+02 0.158E+02 -.590E+02 -.339E+01 -.147E+01 0.456E+01 0.631E-03 -.471E-04 -.216E-03
-.246E+02 -.426E+02 0.188E+02 0.285E+02 0.470E+02 -.184E+02 -.385E+01 -.439E+01 -.454E+00 0.707E-04 0.229E-03 0.293E-03
0.609E+02 0.207E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 -.170E-03 -.579E-03 -.975E-04
0.566E+02 0.469E+02 -.292E+01 -.606E+02 -.512E+02 0.236E+01 0.395E+01 0.426E+01 0.569E+00 0.179E-03 -.476E-03 -.124E-03
-.351E+02 0.260E+02 0.196E+02 0.387E+02 -.304E+02 -.214E+02 -.359E+01 0.432E+01 0.181E+01 -.108E-03 -.484E-03 -.122E-03
-.641E+02 -.487E+01 -.119E+01 0.700E+02 0.506E+01 0.174E+01 -.585E+01 -.187E+00 -.537E+00 0.489E-03 -.220E-04 -.259E-03
0.292E+02 -.354E+02 -.113E+02 -.325E+02 0.396E+02 0.136E+02 0.335E+01 -.423E+01 -.226E+01 -.244E-03 -.446E-04 -.507E-04
0.442E+02 0.713E+00 0.176E+02 -.500E+02 -.152E+01 -.176E+02 0.579E+01 0.802E+00 0.229E-01 -.121E-03 -.553E-03 -.170E-03
0.400E+02 -.230E+02 0.235E+01 -.441E+02 0.264E+02 -.489E+01 0.415E+01 -.336E+01 0.254E+01 -.464E-03 -.242E-03 0.558E-03
-.239E+02 0.314E+02 -.249E+02 0.281E+02 -.347E+02 0.274E+02 -.427E+01 0.330E+01 -.251E+01 0.273E-03 -.223E-03 -.396E-03
-.239E+01 0.382E+02 -.614E+02 0.251E+01 -.427E+02 0.654E+02 -.116E+00 0.450E+01 -.397E+01 0.207E-04 0.322E-04 0.249E-03
-.432E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.408E+01 0.259E+00 -.415E+01 -.897E-04 -.842E-04 -.810E-04
0.325E+02 -.253E+02 0.333E+02 -.327E+02 0.300E+02 -.371E+02 0.265E+00 -.470E+01 0.370E+01 -.891E-03 0.322E-03 0.439E-03
0.408E+02 -.274E+02 0.350E+02 -.452E+02 0.280E+02 -.389E+02 0.438E+01 -.599E+00 0.392E+01 -.945E-03 0.420E-03 0.997E-03
-.562E+02 0.217E+01 0.158E+02 0.606E+02 -.355E+01 -.195E+02 -.433E+01 0.137E+01 0.371E+01 0.191E-03 0.498E-03 0.635E-05
-.713E+02 -.913E+01 -.119E+02 0.769E+02 0.933E+01 0.135E+02 -.561E+01 -.203E+00 -.166E+01 -.975E-04 0.470E-03 0.123E-03
0.456E+02 -.286E+02 -.236E+02 -.499E+02 0.302E+02 0.272E+02 0.431E+01 -.157E+01 -.358E+01 0.586E-04 -.385E-04 0.151E-03
0.753E+02 -.227E+01 0.939E+01 -.809E+02 0.189E+01 -.111E+02 0.560E+01 0.373E+00 0.167E+01 -.706E-04 0.815E-04 -.834E-04
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.403E+02 -.304E+02 -.469E+01 -.361E+01 0.261E+00 -.724E-03 0.449E-03 -.139E-03
0.488E+02 0.326E+02 -.589E+01 -.534E+02 -.362E+02 0.611E+01 0.470E+01 0.359E+01 -.220E+00 -.294E-03 -.603E-05 -.134E-03
0.658E+02 0.178E+02 0.129E+02 -.700E+02 -.200E+02 -.167E+02 0.416E+01 0.219E+01 0.377E+01 -.335E-03 -.220E-03 -.834E-04
0.656E+02 0.127E+02 -.855E+01 -.712E+02 -.129E+02 0.101E+02 0.557E+01 0.256E+00 -.154E+01 -.500E-04 -.291E-03 0.626E-03
-.622E+02 -.321E+02 -.497E+02 0.663E+02 0.338E+02 0.535E+02 -.402E+01 -.166E+01 -.386E+01 0.453E-03 -.264E-03 -.130E-03
-.712E+02 -.836E+01 -.316E+02 0.770E+02 0.811E+01 0.303E+02 -.576E+01 0.251E+00 0.131E+01 0.126E-04 0.221E-03 -.333E-03
0.117E+02 -.703E+01 0.423E+02 -.110E+02 0.733E+01 -.482E+02 -.750E+00 -.305E+00 0.588E+01 0.559E-03 -.551E-04 -.119E-03
0.485E+02 -.338E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.385E+01 -.281E+01 0.332E+01 0.201E-03 0.335E-04 -.501E-03
-.180E+01 0.147E+02 -.596E+02 0.133E+01 -.145E+02 0.653E+02 0.468E+00 -.218E+00 -.569E+01 0.461E-03 -.297E-03 0.164E-03
-.375E+02 0.288E+02 -.385E+02 0.415E+02 -.314E+02 0.416E+02 -.398E+01 0.265E+01 -.319E+01 0.138E-03 -.122E-03 0.142E-03
-.405E+02 -.253E+02 -.975E+01 0.452E+02 0.289E+02 0.985E+01 -.472E+01 -.360E+01 -.100E+00 -.129E-04 -.328E-03 0.510E-04
0.557E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.122E+00 -.768E-04 0.259E-03 0.686E-04
0.413E+02 0.313E+02 0.386E+02 -.445E+02 -.358E+02 -.411E+02 0.321E+01 0.446E+01 0.242E+01 -.170E-03 -.300E-03 0.271E-03
0.479E+02 0.297E+02 0.114E+02 -.538E+02 -.298E+02 -.122E+02 0.589E+01 0.528E-01 0.835E+00 -.548E-03 0.557E-03 0.596E-03
-.455E+02 -.333E+02 -.478E+02 0.483E+02 0.376E+02 0.506E+02 -.280E+01 -.427E+01 -.279E+01 0.626E-03 0.309E-04 0.236E-03
-.680E+02 -.701E+01 -.524E+02 0.737E+02 0.636E+01 0.540E+02 -.576E+01 0.644E+00 -.156E+01 0.587E-03 -.245E-04 0.432E-03
0.620E+01 -.261E+02 -.576E+02 -.789E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.517E+01 -.931E-04 -.283E-03 0.614E-04
0.734E+02 0.115E+02 -.105E+00 -.791E+02 -.123E+02 0.125E+01 0.573E+01 0.800E+00 -.115E+01 -.281E-03 0.117E-03 -.738E-04
-.340E+02 -.272E+02 0.654E+02 0.356E+02 0.297E+02 -.706E+02 -.151E+01 -.250E+01 0.516E+01 -.351E-03 0.288E-03 -.365E-03
-.415E+02 -.184E+02 0.144E+02 0.473E+02 0.195E+02 -.154E+02 -.576E+01 -.109E+01 0.994E+00 0.608E-04 0.763E-03 0.105E-02
-.408E+02 0.216E+02 0.633E+02 0.431E+02 -.229E+02 -.686E+02 -.233E+01 0.134E+01 0.525E+01 0.338E-03 0.671E-04 0.261E-03
0.244E+02 -.178E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.241E+01 -.136E+01 -.522E+01 0.145E-03 -.235E-04 -.156E-03
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.549E+02 -.579E+02 0.636E-01 0.504E+01 0.300E+01 -.145E-03 0.168E-03 -.624E-03
0.380E+02 0.217E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.638E+00 0.463E+01 0.246E-04 -.418E-04 -.568E-04
-.240E+00 -.462E+02 -.371E+02 0.136E+00 0.513E+02 0.401E+02 0.104E+00 -.507E+01 -.294E+01 0.125E-03 0.181E-03 0.407E-04
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.507E+00 -.477E+01 0.422E-03 0.112E-03 -.626E-04
0.381E+02 -.159E+02 -.447E+02 -.401E+02 0.173E+02 0.500E+02 0.207E+01 -.136E+01 -.535E+01 -.874E-03 0.714E-04 -.641E-03
0.441E+02 -.294E+02 -.179E+02 -.490E+02 0.325E+02 0.183E+02 0.483E+01 -.310E+01 -.450E+00 -.315E-03 -.961E-04 -.872E-03
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.301E+02 -.221E+01 0.149E+01 0.508E+01 0.262E-03 0.462E-03 0.403E-04
-.401E+02 0.357E+02 0.210E+02 0.451E+02 -.386E+02 -.215E+02 -.496E+01 0.291E+01 0.483E+00 0.955E-04 0.271E-03 0.139E-03
0.562E+02 0.253E+01 0.317E+02 -.618E+02 -.437E+01 -.360E+02 0.558E+01 0.184E+01 0.432E+01 0.140E-03 0.319E-03 0.777E-05
0.989E+01 -.184E+02 0.178E+02 -.128E+02 0.202E+02 -.227E+02 0.292E+01 -.182E+01 0.485E+01 0.369E-03 0.289E-03 0.195E-03
-----------------------------------------------------------------------------------------------
0.887E+01 0.488E+01 0.606E+02 -.822E-12 -.643E-12 0.547E-12 -.891E+01 -.492E+01 -.606E+02 0.106E-01 0.787E-02 0.464E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67063 5.99110 11.87712 -0.003566 0.001121 -0.004421
0.30016 6.68792 12.47327 0.003691 -0.002025 0.001149
0.38828 7.96182 11.89395 0.000177 -0.002623 -0.004527
12.84703 8.07792 10.86350 -0.002412 0.000751 -0.008163
1.31355 8.90438 12.32616 0.003803 -0.009350 0.003834
2.12746 8.48726 13.37265 0.004021 0.007298 -0.002909
2.05294 7.20459 0.46315 -0.000293 -0.005752 0.001514
1.14305 6.25261 0.01960 -0.000791 0.002221 -0.002140
2.90554 7.17363 1.67845 0.000801 0.000921 0.006582
3.02356 9.31703 0.74138 0.001122 -0.000650 0.001756
3.67143 9.06879 3.10758 0.014235 0.011505 0.011154
4.61017 10.08916 3.24763 -0.000145 0.000045 0.005294
4.70048 10.80102 4.44530 -0.006110 -0.001264 0.003629
3.84487 10.47206 5.49505 0.001633 0.004037 -0.003759
2.91222 9.43476 5.36361 0.003400 0.011028 0.000113
2.82572 8.73427 4.17442 0.005124 0.006518 -0.005071
4.49053 12.27485 7.01546 0.011817 0.006594 0.004770
5.87913 12.37571 7.04955 -0.003279 0.008618 -0.001093
6.46234 0.03278 7.62586 -0.001443 -0.004173 -0.005602
5.65302 1.04130 8.15215 -0.004351 -0.010485 0.000401
4.26020 0.94642 8.07522 0.004506 0.002929 -0.001679
3.68388 13.29695 7.50352 0.014404 0.013861 -0.000340
7.21304 2.06455 9.84478 -0.000878 -0.010040 -0.000685
7.33367 3.43381 10.41665 -0.007042 -0.001864 -0.002268
6.37319 4.24901 9.80981 -0.007660 -0.002081 -0.008285
5.68057 3.45254 8.77398 0.011828 -0.011413 0.002142
6.17254 5.58062 10.16134 -0.004158 -0.000103 -0.005877
7.05048 6.06250 11.12395 0.005473 0.005931 0.001998
8.02957 5.25419 11.70761 0.000391 0.005810 0.001731
8.19610 3.90918 11.39808 0.007254 0.000315 0.007830
8.88743 6.10614 12.55837 0.006274 0.010493 0.009317
7.24870 7.45575 11.60670 0.001136 0.008278 -0.001377
9.31273 8.56460 12.54916 0.006572 -0.004431 -0.001207
10.31552 8.50355 0.05229 -0.000867 -0.000942 0.000461
11.30853 9.47312 0.08313 0.004785 0.007525 0.001048
11.28171 10.52829 12.64568 -0.006423 -0.005876 -0.011877
10.24633 10.63509 11.71678 0.015729 0.001419 0.005382
9.26354 9.65205 11.66175 0.005746 -0.003799 0.001103
12.64165 11.96724 0.42379 0.006874 0.009470 -0.000821
0.44393 12.09906 0.79712 -0.005180 0.002414 0.014723
0.76484 12.49851 2.10059 -0.001237 0.000129 0.007665
13.27367 12.79916 2.99467 -0.010374 -0.001049 -0.024630
11.93904 12.77580 2.56515 0.003835 -0.001328 -0.003993
11.61748 12.34658 1.29359 0.023912 0.003230 0.015360
12.61813 12.31980 5.28857 0.002260 -0.001409 -0.003866
12.67703 13.03133 6.57065 0.002394 -0.000459 -0.003579
0.19622 0.47670 6.50632 0.008892 0.008092 -0.004180
0.67726 0.53023 5.08070 0.001428 -0.009990 -0.005883
0.61805 1.16511 7.64137 0.004238 0.001597 -0.010063
13.38669 0.96168 8.79071 -0.009935 -0.002363 0.014697
12.22136 0.20008 8.76621 -0.002994 0.010325 -0.005780
11.85347 12.89154 7.67599 -0.014507 -0.008736 -0.002938
11.52300 0.31022 10.05919 0.000787 0.000510 -0.008717
0.04743 1.48953 10.20501 0.013718 0.016780 -0.003390
11.98548 1.47673 12.21824 -0.010486 -0.001140 0.009907
10.63427 1.48872 12.61341 -0.001537 0.001199 -0.002402
10.26336 1.93431 0.41052 0.031851 0.003486 -0.007366
11.23213 2.40178 1.30026 -0.005369 -0.000568 0.016843
12.57903 2.36651 0.93132 0.000434 -0.009992 -0.027771
12.95702 1.89584 13.14688 -0.009823 0.001263 0.007012
9.83108 3.39095 3.06094 -0.006578 0.006327 -0.000553
8.87919 4.03304 2.26124 0.000080 -0.001690 -0.021373
7.81071 4.71180 2.85435 0.004713 -0.003101 -0.000487
7.68219 4.75401 4.24113 -0.003118 0.009047 -0.006023
8.62917 4.09411 5.03758 -0.008311 0.008894 0.004911
9.69183 3.41277 4.45721 0.007282 -0.006981 0.000864
5.44376 5.37588 5.40464 0.012404 0.010753 0.001750
5.16397 6.51629 6.35312 0.000971 -0.005092 -0.008958
6.27296 7.37084 6.34812 0.003981 0.005122 -0.005347
7.22143 6.88308 5.32385 0.006208 -0.004578 -0.016003
6.41523 8.45249 7.21431 0.005423 0.004384 -0.000804
5.34224 8.66075 8.06923 -0.008433 0.001308 0.009235
4.18889 7.87462 8.02591 -0.009537 -0.003395 0.001155
4.06778 6.76972 7.17863 -0.015178 0.002927 0.008807
3.18353 8.49776 8.93515 0.010554 0.000860 0.002522
5.13986 9.76012 9.04416 0.014280 0.003978 -0.003058
3.07532 10.79018 10.00966 -0.023285 0.005582 0.002261
1.71071 10.94146 9.73844 -0.004778 -0.009974 -0.000086
1.03629 12.10793 10.09043 0.011895 -0.001061 0.003933
1.73597 13.18950 10.63355 0.003133 -0.001586 0.007494
3.06696 12.99684 11.01934 0.003650 -0.014545 -0.001277
3.72976 11.80243 10.73416 -0.004091 -0.006341 0.000349
1.49787 3.63947 10.04918 -0.007577 -0.002219 -0.002069
0.09608 3.06533 10.20577 -0.009855 -0.002492 -0.013191
12.63561 3.59347 9.21938 0.031640 -0.004360 0.009119
13.03279 4.30913 8.14123 0.008139 0.006064 -0.011970
0.90419 4.53158 7.86095 -0.011501 -0.011147 0.017744
1.86257 4.18417 8.75003 -0.003712 -0.012546 -0.009146
11.14351 5.87510 7.93282 -0.004676 -0.002552 0.003806
10.92799 6.99904 7.01556 0.001797 -0.007262 0.008027
11.57253 6.71557 5.80261 0.002320 -0.006018 0.002934
12.36536 5.47367 5.99005 0.000230 -0.010378 0.000535
11.44244 7.54015 4.68724 0.003111 -0.005026 0.000763
10.67971 8.68387 4.90198 0.001609 0.001670 0.003373
10.15513 9.01348 6.15377 0.000530 0.003683 0.011401
10.23727 8.17778 7.25561 0.001689 0.001736 -0.000169
9.37597 10.26064 6.03012 -0.001202 0.001223 -0.003233
10.14793 9.66960 3.92399 -0.005009 0.005084 0.011734
8.65822 11.69567 4.14852 -0.006513 0.002891 -0.002358
7.86111 11.58166 3.00511 -0.002304 -0.001509 -0.000286
7.06482 12.65104 2.59367 0.000557 0.001406 -0.003397
7.06715 0.36814 3.33913 0.008817 -0.000670 0.006904
7.90824 0.49564 4.45029 0.003078 0.005847 0.000762
8.70398 12.90751 4.85034 0.000620 -0.005648 0.001529
5.61413 1.72470 1.94529 -0.002277 0.007096 -0.003845
4.42538 2.45223 2.05393 0.006691 0.000205 -0.006261
3.77967 2.86443 0.89101 0.002994 -0.000008 0.014259
4.30100 2.54491 13.10446 0.004730 -0.001294 0.002970
5.48667 1.81517 13.01996 -0.000329 -0.004162 0.003203
6.16328 1.41166 0.69978 -0.015096 0.006373 0.008022
12.13103 6.88409 10.96058 -0.006464 -0.005336 0.000067
3.40669 8.49184 1.83484 0.001118 0.002358 -0.001006
6.21395 2.15176 8.83943 -0.002503 0.008064 0.003105
8.45227 7.44455 12.35651 0.004403 0.001989 -0.004205
13.45375 13.01382 4.39323 -0.004534 -0.002970 0.018285
12.34735 1.05445 10.90370 -0.016454 -0.003338 0.008326
6.75636 5.63112 4.90009 0.003046 -0.011975 0.001771
3.78163 9.66686 9.47469 -0.009434 -0.006991 -0.003245
12.11407 5.04282 7.33837 -0.008360 0.010538 -0.010275
9.35544 10.57838 4.66802 0.001200 -0.007554 0.004378
3.80902 11.10116 6.71493 -0.005588 -0.002998 0.000060
12.24588 4.86961 12.12417 -0.006433 -0.003339 -0.005531
12.60820 8.98347 10.07666 -0.007827 -0.015384 0.000591
3.10561 6.24309 2.44393 0.002831 -0.000086 0.013170
3.32989 10.49022 0.59934 0.005202 0.002417 0.009793
12.31449 11.46929 12.64009 -0.000428 0.002130 -0.008900
7.79774 1.04952 10.18188 -0.000875 0.006834 0.006620
4.81988 3.82951 7.99027 0.000907 0.000643 -0.004207
9.80712 5.74292 13.27420 -0.004777 0.002876 -0.008556
6.53955 8.42860 11.39725 -0.002121 -0.008936 -0.014212
10.98088 2.78039 2.61210 -0.003349 -0.005329 -0.008206
12.00160 11.29079 5.04630 -0.001826 0.001897 -0.002343
1.50843 1.26420 4.57820 0.000537 -0.003690 0.007825
10.41053 13.32247 10.30558 0.001051 -0.000641 0.002750
2.26417 3.70665 11.01656 0.020243 -0.008290 0.004530
1.23059 1.00491 10.84626 -0.007511 0.002416 -0.009912
4.74722 4.42670 5.11165 -0.016790 -0.008636 0.005551
8.21893 7.44244 4.88916 -0.003895 0.001542 0.008518
2.04621 8.09370 9.14751 -0.005762 0.005194 0.001188
5.95035 10.60049 9.38827 -0.002504 -0.004011 -0.011840
6.23709 1.43832 3.14708 0.006743 0.002738 0.002472
10.59399 5.66753 9.01348 -0.001155 0.005941 -0.001407
13.11429 4.91126 5.21066 -0.004865 0.002250 0.006177
8.81680 10.87609 6.93447 -0.004714 -0.001257 0.005576
10.29332 9.69218 2.71676 -0.000981 -0.001195 -0.004958
1.35564 9.91130 11.91710 0.003545 0.002248 -0.001865
1.04807 5.26604 0.47385 0.000488 0.001276 0.006482
5.24680 10.35597 2.40689 0.003547 0.001902 -0.003993
5.41440 11.61714 4.54045 -0.000401 0.000497 -0.003080
2.23500 9.21864 6.19031 -0.001840 0.007680 0.003628
2.08267 7.94585 4.05917 -0.011740 -0.002577 0.006565
6.52112 11.56943 6.70173 0.006404 0.002997 0.003565
7.54619 0.08700 7.71434 -0.003444 0.001805 0.004562
3.63781 1.72896 8.50184 -0.014348 0.006174 0.005825
2.60591 13.15693 7.49561 0.000704 -0.001381 0.000316
5.41065 6.20093 9.69149 0.006858 -0.002848 -0.002315
8.97399 3.29948 11.85790 -0.000449 0.000328 0.002881
10.33473 7.69321 0.77257 0.002635 -0.002685 0.007902
12.08304 9.42500 0.84724 -0.001326 0.006817 -0.003835
10.20460 11.48494 11.03829 0.007983 0.000022 -0.005333
8.46140 9.74352 10.93037 0.005358 -0.004107 -0.006765
1.23987 11.84011 0.09919 0.006302 -0.003241 0.001125
1.80782 12.53391 2.41710 -0.000556 -0.005612 -0.000504
11.14292 13.07026 3.24806 -0.006744 0.002547 0.003003
10.57791 12.27848 0.97689 -0.003133 0.001675 0.002095
1.48325 1.82604 7.61005 -0.000683 -0.005576 0.003216
10.98677 12.22850 7.70605 0.005581 -0.000245 -0.001420
9.87069 1.11276 11.93538 -0.008843 -0.000160 -0.007796
9.21505 1.89188 0.70357 -0.010726 0.003101 -0.003401
13.33511 2.68332 1.65141 0.001440 0.002484 0.000140
0.47810 1.85521 12.89669 0.000977 0.002185 0.000495
9.00808 4.07113 1.18243 -0.003815 -0.001464 0.012699
7.09248 5.24361 2.22871 -0.006700 0.005631 0.003884
8.53948 4.13934 6.12511 0.001010 0.003564 0.010788
10.44229 2.91072 5.07050 -0.006293 0.004733 -0.013217
7.28931 9.10397 7.22438 -0.008283 -0.004361 0.002180
3.17317 6.15085 7.15762 -0.000192 0.003206 0.001554
1.13892 10.13719 9.28286 -0.007225 0.001710 -0.007842
13.50486 12.12762 9.92966 -0.001556 -0.002856 -0.002143
3.59257 0.32958 11.53623 0.002273 -0.000545 -0.000182
4.76981 11.68776 11.02769 -0.006167 -0.003076 -0.005879
13.30402 3.36629 11.21576 0.009102 0.002658 -0.002699
11.57934 3.42744 9.42624 -0.002488 0.000984 -0.000416
1.17433 5.01141 6.92073 0.008520 0.007972 -0.023260
2.91569 4.39627 8.56860 -0.004493 -0.000676 -0.003501
11.87729 7.29228 3.71834 -0.003446 -0.000651 0.000826
9.78515 8.42064 8.21771 0.001025 0.000503 -0.003105
7.83812 10.64316 2.45191 0.003365 -0.007010 0.003554
6.40977 12.53418 1.73139 0.002698 0.000768 0.005469
7.89480 1.43335 5.00221 0.000044 -0.001045 0.000784
9.33572 13.00428 5.73114 0.000614 -0.002649 0.001517
4.04073 2.70008 3.04387 -0.000740 0.004907 0.013478
2.86124 3.44824 0.97184 0.003368 -0.002664 0.001860
5.90404 1.54168 12.05082 -0.004140 -0.006227 -0.007392
7.10172 0.86493 0.61996 0.004057 -0.006449 -0.004844
11.34748 6.63130 10.34982 0.001757 -0.003085 0.002030
3.77933 2.86945 12.20643 -0.011461 0.004309 -0.010811
-----------------------------------------------------------------------------------
total drift: -0.029978 -0.036093 0.041098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6132561661 eV
energy without entropy= -1428.6619219523 energy(sigma->0) = -1428.62947809
d Force = 0.2559764E-03[ 0.206E-03, 0.306E-03] d Energy = 0.2687591E-03-0.128E-04
d Force =-0.1726782E+01[-0.173E+01,-0.173E+01] d Ewald =-0.1726782E+01-0.615E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000269 1 .order -0.000256 -0.000306 -0.000206
(g-gl).g = 0.241E-02 g.g = 0.206E-02 gl.gl = 0.186E-02
g(Force) = 0.206E-02 g(Stress)= 0.000E+00 ortho =-0.273E-03
gamma = 1.29296
trial = 0.17888
opt step = 0.54624 (harmonic = 0.54624) maximal distance =0.00213227
next E = -1428.613455 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2888317E-03 (-0.2646903E-01)
number of electron 691.9999989 magnetization
augmentation part 29.5079445 magnetization
free energy = -0.142861297457E+04 energy without entropy= -0.142866165099E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.4617360E-03 (-0.5746005E-03)
number of electron 691.9999989 magnetization
augmentation part 29.5084286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9613
0.9613
free energy = -0.142861343630E+04 energy without entropy= -0.142866220232E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.2895085E-04 (-0.1407964E-04)
number of electron 691.9999989 magnetization
augmentation part 29.5083051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
1.0058 1.9603
free energy = -0.142861340735E+04 energy without entropy= -0.142866217229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2302404E-05 (-0.7040404E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5083051 magnetization
free energy = -0.142861340965E+04 energy without entropy= -0.142866217819E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1508 2 -55.2393 3 -55.2564 4 -57.1725 5 -55.1025
6 -55.3062 7 -55.3230 8 -55.2078 9 -57.2455 10 -57.2655
11 -55.3578 12 -54.4422 13 -54.3246 14 -55.8764 15 -54.3787
16 -54.4928 17 -55.6883 18 -54.2669 19 -54.3648 20 -55.4116
21 -54.4155 22 -54.2574 23 -57.4338 24 -55.5438 25 -55.5412
26 -57.4779 27 -55.4441 28 -55.5501 29 -55.5150 30 -55.3641
31 -57.4099 32 -57.4557 33 -55.3294 34 -54.1319 35 -54.0863
36 -55.4466 37 -53.8973 38 -54.1577 39 -55.5883 40 -54.1550
41 -54.3229 42 -55.2707 43 -54.2817 44 -54.1395 45 -57.3188
46 -55.3449 47 -55.4275 48 -57.3140 49 -55.2964 50 -55.4986
51 -55.2655 52 -55.2129 53 -56.9575 54 -57.5083 55 -55.3894
56 -54.2173 57 -54.3076 58 -55.7165 59 -54.1925 60 -54.2902
61 -55.9978 62 -54.4014 63 -54.5777 64 -55.4221 65 -54.6813
66 -54.5266 67 -57.2369 68 -55.4080 69 -55.4062 70 -57.2961
71 -55.2458 72 -55.3510 73 -55.3987 74 -55.3294 75 -57.3413
76 -57.1848 77 -55.3254 78 -54.1840 79 -54.2385 80 -55.7625
81 -54.1480 82 -54.2028 83 -56.4601 84 -55.0433 85 -55.0399
86 -56.0542 87 -55.1902 88 -54.6315 89 -57.8773 90 -55.6088
91 -55.6155 92 -57.7305 93 -55.4240 94 -55.4503 95 -55.4325
96 -55.4104 97 -57.3550 98 -57.3029 99 -55.4577 100 -54.5543
101 -54.4421 102 -55.8729 103 -54.3239 104 -54.5322 105 -55.4737
106 -53.8001 107 -53.8627 108 -53.6690 109 -53.9944 110 -54.0599
111 -70.2733 112 -70.6227 113 -70.9168 114 -70.8759 115 -70.6999
116 -70.5810 117 -70.6117 118 -70.7082 119 -71.1978 120 -70.8049
121 -77.2692 122 -75.8439 123 -75.8197 124 -75.9465 125 -76.0030
126 -76.8754 127 -76.1083 128 -76.1966 129 -76.1520 130 -76.1615
131 -77.3159 132 -76.0977 133 -75.9493 134 -75.5381 135 -75.7647
136 -77.1965 137 -75.8634 138 -76.0292 139 -76.0243 140 -75.8941
141 -77.1411 142 -76.6977 143 -76.4540 144 -76.0674 145 -75.9916
146 -37.9650 147 -38.1135 148 -37.6302 149 -37.6392 150 -37.7617
151 -37.7742 152 -37.4905 153 -37.5109 154 -37.7513 155 -37.6563
156 -38.4160 157 -38.2271 158 -37.2947 159 -37.4214 160 -36.9697
161 -37.2933 162 -37.3507 163 -37.4314 164 -37.5855 165 -37.4517
166 -38.2954 167 -38.1294 168 -37.2580 169 -37.7375 170 -37.4211
171 -37.4461 172 -37.6314 173 -37.7375 174 -38.0451 175 -37.8763
176 -38.1765 177 -38.2693 178 -37.2786 179 -37.6858 180 -37.3810
181 -37.2120 182 -37.8836 183 -38.1209 184 -38.1979 185 -37.7513
186 -38.3358 187 -38.3693 188 -37.7117 189 -37.7534 190 -37.6078
191 -37.8225 192 -36.8980 193 -37.0521 194 -37.3500 195 -37.5869
196 -39.8501 197 -36.8327
E-fermi : -0.4014 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9910 2.00000
2 -22.6711 2.00000
3 -22.6634 2.00000
4 -22.6275 2.00000
5 -22.6251 2.00000
6 -22.5820 2.00000
7 -22.5661 2.00000
8 -22.5348 2.00000
9 -22.4708 2.00000
10 -22.4462 2.00000
11 -22.4039 2.00000
12 -22.3984 2.00000
13 -22.3585 2.00000
14 -22.2996 2.00000
15 -22.2259 2.00000
16 -22.1078 2.00000
17 -22.0947 2.00000
18 -21.9771 2.00000
19 -21.9365 2.00000
20 -21.8945 2.00000
21 -21.8914 2.00000
22 -21.8644 2.00000
23 -21.8000 2.00000
24 -21.7431 2.00000
25 -21.5053 2.00000
26 -20.2765 2.00000
27 -19.9528 2.00000
28 -19.8903 2.00000
29 -19.8744 2.00000
30 -19.7762 2.00000
31 -19.7383 2.00000
32 -19.7358 2.00000
33 -19.7005 2.00000
34 -19.6570 2.00000
35 -19.3854 2.00000
36 -18.1642 2.00000
37 -18.1074 2.00000
38 -17.9763 2.00000
39 -17.9371 2.00000
40 -17.7565 2.00000
41 -17.2815 2.00000
42 -17.1364 2.00000
43 -17.1180 2.00000
44 -16.9772 2.00000
45 -16.9062 2.00000
46 -16.8481 2.00000
47 -16.7678 2.00000
48 -16.6923 2.00000
49 -16.5942 2.00000
50 -16.4078 2.00000
51 -16.0223 2.00000
52 -15.9581 2.00000
53 -15.8649 2.00000
54 -15.7568 2.00000
55 -15.6254 2.00000
56 -15.3634 2.00000
57 -15.2735 2.00000
58 -15.2583 2.00000
59 -15.0729 2.00000
60 -15.0123 2.00000
61 -14.9914 2.00000
62 -14.7851 2.00000
63 -14.7541 2.00000
64 -14.7260 2.00000
65 -14.4261 2.00000
66 -14.3374 2.00000
67 -14.2957 2.00000
68 -14.2228 2.00000
69 -14.1999 2.00000
70 -14.1770 2.00000
71 -14.0872 2.00000
72 -14.0322 2.00000
73 -13.9901 2.00000
74 -13.9724 2.00000
75 -13.9300 2.00000
76 -13.8722 2.00000
77 -13.7170 2.00000
78 -13.6503 2.00000
79 -13.4956 2.00000
80 -13.3884 2.00000
81 -13.0451 2.00000
82 -12.9240 2.00000
83 -12.8838 2.00000
84 -12.7909 2.00000
85 -12.6655 2.00000
86 -12.5699 2.00000
87 -12.5555 2.00000
88 -12.5061 2.00000
89 -12.4508 2.00000
90 -12.2893 2.00000
91 -12.1745 2.00000
92 -12.0029 2.00000
93 -11.9704 2.00000
94 -11.7447 2.00000
95 -11.7082 2.00000
96 -11.6246 2.00000
97 -11.4642 2.00000
98 -11.4516 2.00000
99 -11.3253 2.00000
100 -11.2116 2.00000
101 -11.1706 2.00000
102 -11.0747 2.00000
103 -11.0440 2.00000
104 -10.9968 2.00000
105 -10.9771 2.00000
106 -10.9010 2.00000
107 -10.8377 2.00000
108 -10.6902 2.00000
109 -10.6523 2.00000
110 -10.5732 2.00000
111 -10.5487 2.00000
112 -10.5318 2.00000
113 -10.4244 2.00000
114 -10.3795 2.00000
115 -10.3386 2.00000
116 -10.2711 2.00000
117 -10.2680 2.00000
118 -10.2044 2.00000
119 -10.1874 2.00000
120 -10.1059 2.00000
121 -10.0569 2.00000
122 -10.0075 2.00000
123 -9.9224 2.00000
124 -9.8024 2.00000
125 -9.7152 2.00000
126 -9.5736 2.00000
127 -9.4745 2.00000
128 -9.4214 2.00000
129 -9.3325 2.00000
130 -9.2213 2.00000
131 -9.1754 2.00000
132 -9.1179 2.00000
133 -9.0987 2.00000
134 -9.0433 2.00000
135 -8.9507 2.00000
136 -8.8619 2.00000
137 -8.8196 2.00000
138 -8.8039 2.00000
139 -8.7910 2.00000
140 -8.7083 2.00000
141 -8.6980 2.00000
142 -8.4681 2.00000
143 -8.4049 2.00000
144 -8.3512 2.00000
145 -8.2851 2.00000
146 -8.1408 2.00000
147 -8.1059 2.00000
148 -8.0838 2.00000
149 -8.0118 2.00000
150 -7.9051 2.00000
151 -7.8628 2.00000
152 -7.8436 2.00000
153 -7.7991 2.00000
154 -7.7879 2.00000
155 -7.7127 2.00000
156 -7.6713 2.00000
157 -7.6268 2.00000
158 -7.5736 2.00000
159 -7.5270 2.00000
160 -7.4257 2.00000
161 -7.3893 2.00000
162 -7.3448 2.00000
163 -7.2988 2.00000
164 -7.2167 2.00000
165 -7.1953 2.00000
166 -7.1599 2.00000
167 -7.1408 2.00000
168 -7.1227 2.00000
169 -7.1170 2.00000
170 -7.0997 2.00000
171 -7.0554 2.00000
172 -7.0339 2.00000
173 -7.0232 2.00000
174 -7.0039 2.00000
175 -6.9642 2.00000
176 -6.9372 2.00000
177 -6.9134 2.00000
178 -6.8904 2.00000
179 -6.8561 2.00000
180 -6.8238 2.00000
181 -6.8138 2.00000
182 -6.7960 2.00000
183 -6.7490 2.00000
184 -6.7425 2.00000
185 -6.6914 2.00000
186 -6.6864 2.00000
187 -6.6595 2.00000
188 -6.6373 2.00000
189 -6.5904 2.00000
190 -6.5729 2.00000
191 -6.5251 2.00000
192 -6.4779 2.00000
193 -6.4594 2.00000
194 -6.4398 2.00000
195 -6.3997 2.00000
196 -6.3797 2.00000
197 -6.3777 2.00000
198 -6.3559 2.00000
199 -6.3363 2.00000
200 -6.2948 2.00000
201 -6.2693 2.00000
202 -6.2281 2.00000
203 -6.1966 2.00000
204 -6.1830 2.00000
205 -6.1478 2.00000
206 -6.1274 2.00000
207 -6.1060 2.00000
208 -6.0976 2.00000
209 -6.0513 2.00000
210 -6.0280 2.00000
211 -6.0060 2.00000
212 -5.9938 2.00000
213 -5.9519 2.00000
214 -5.9440 2.00000
215 -5.9210 2.00000
216 -5.9068 2.00000
217 -5.8913 2.00000
218 -5.8701 2.00000
219 -5.8524 2.00000
220 -5.8279 2.00000
221 -5.8004 2.00000
222 -5.7700 2.00000
223 -5.7571 2.00000
224 -5.7128 2.00000
225 -5.6948 2.00000
226 -5.6833 2.00000
227 -5.6392 2.00000
228 -5.6184 2.00000
229 -5.5774 2.00000
230 -5.5530 2.00000
231 -5.5328 2.00000
232 -5.5207 2.00000
233 -5.5175 2.00000
234 -5.4624 2.00000
235 -5.4519 2.00000
236 -5.3997 2.00000
237 -5.3794 2.00000
238 -5.3581 2.00000
239 -5.3293 2.00000
240 -5.3107 2.00000
241 -5.2863 2.00000
242 -5.2572 2.00000
243 -5.2403 2.00000
244 -5.2105 2.00000
245 -5.1921 2.00000
246 -5.1803 2.00000
247 -5.1207 2.00000
248 -5.1031 2.00000
249 -5.0949 2.00000
250 -5.0790 2.00000
251 -5.0584 2.00000
252 -5.0137 2.00000
253 -4.9803 2.00000
254 -4.9672 2.00000
255 -4.9408 2.00000
256 -4.9197 2.00000
257 -4.8542 2.00000
258 -4.8426 2.00000
259 -4.8189 2.00000
260 -4.7842 2.00000
261 -4.7715 2.00000
262 -4.7396 2.00000
263 -4.6958 2.00000
264 -4.6448 2.00000
265 -4.6307 2.00000
266 -4.5636 2.00000
267 -4.4927 2.00000
268 -4.4006 2.00000
269 -4.3434 2.00000
270 -4.3189 2.00000
271 -4.2961 2.00000
272 -4.1482 2.00000
273 -4.1456 2.00000
274 -4.1115 2.00000
275 -4.0805 2.00000
276 -3.9928 2.00000
277 -3.9911 2.00000
278 -3.8697 2.00000
279 -3.8158 2.00000
280 -3.7148 2.00000
281 -3.6087 2.00000
282 -3.5656 2.00000
283 -3.4513 2.00000
284 -3.4448 2.00000
285 -3.4257 2.00000
286 -3.4079 2.00000
287 -3.2724 2.00000
288 -3.1362 2.00000
289 -3.0665 2.00000
290 -2.9895 2.00000
291 -2.9335 2.00000
292 -2.9068 2.00000
293 -2.8755 2.00000
294 -2.8710 2.00000
295 -2.8502 2.00000
296 -2.8148 2.00000
297 -2.7852 2.00000
298 -2.7568 2.00000
299 -2.7443 2.00000
300 -2.6833 2.00000
301 -2.6385 2.00000
302 -2.6295 2.00000
303 -2.6019 2.00000
304 -2.5637 2.00000
305 -2.5177 2.00000
306 -2.4959 2.00000
307 -2.4757 2.00000
308 -2.3941 2.00000
309 -2.3808 2.00000
310 -2.3740 2.00000
311 -2.3582 2.00000
312 -2.3226 2.00000
313 -2.3028 2.00000
314 -2.2945 2.00000
315 -2.2371 2.00000
316 -2.2232 2.00000
317 -2.1921 2.00000
318 -2.0776 2.00000
319 -1.9913 2.00000
320 -1.9416 2.00000
321 -1.8977 2.00000
322 -1.8647 2.00000
323 -1.8512 2.00000
324 -1.8193 2.00000
325 -1.8079 2.00000
326 -1.7943 2.00000
327 -1.7780 2.00000
328 -1.7472 2.00000
329 -1.6898 2.00000
330 -1.6483 2.00000
331 -1.6432 2.00000
332 -1.5650 2.00000
333 -1.5553 2.00000
334 -1.5086 2.00000
335 -1.5005 2.00000
336 -1.4725 2.00000
337 -1.4566 2.00000
338 -1.4143 2.00000
339 -1.3930 2.00000
340 -1.3184 2.00000
341 -1.2107 2.00000
342 -0.8997 2.00241
343 -0.7274 2.04337
344 -0.6537 2.07052
345 -0.5597 1.97577
346 -0.5381 1.90794
347 0.4894 -0.00000
348 0.5858 -0.00000
349 0.7841 -0.00000
350 0.8414 -0.00000
351 1.0221 -0.00000
352 1.1528 -0.00000
353 1.6050 -0.00000
354 1.6203 -0.00000
355 1.7692 -0.00000
356 1.7937 -0.00000
357 1.8445 -0.00000
358 1.9096 -0.00000
359 1.9264 -0.00000
360 2.1117 -0.00000
361 2.1734 -0.00000
362 2.6812 -0.00000
363 2.9185 -0.00000
364 3.0148 -0.00000
365 3.0258 -0.00000
366 3.0794 -0.00000
367 3.1674 -0.00000
368 3.1915 -0.00000
369 3.2244 -0.00000
370 3.3035 -0.00000
371 3.3154 -0.00000
372 3.3562 -0.00000
373 3.3814 -0.00000
374 3.4760 -0.00000
375 3.5453 -0.00000
376 3.5497 -0.00000
377 3.5871 -0.00000
378 3.6119 -0.00000
379 3.6866 -0.00000
380 3.7764 -0.00000
381 3.8138 -0.00000
382 3.9903 -0.00000
383 4.0724 -0.00000
384 4.1678 -0.00000
385 4.3958 -0.00000
386 4.5647 -0.00000
387 4.6005 -0.00000
388 4.6297 -0.00000
389 4.6531 -0.00000
390 4.6683 -0.00000
391 4.7224 -0.00000
392 4.7594 -0.00000
393 4.7969 -0.00000
394 4.8203 -0.00000
395 4.8666 -0.00000
396 4.9364 0.00000
397 4.9554 0.00000
398 4.9836 0.00000
399 5.0059 0.00000
400 5.0274 0.00000
401 5.0408 0.00000
402 5.0875 0.00000
403 5.1037 0.00000
404 5.1346 0.00000
405 5.2196 0.00000
406 5.2412 0.00000
407 5.3643 0.00000
408 5.4126 0.00000
409 5.4604 0.00000
410 5.5275 0.00000
411 5.6004 0.00000
412 5.6617 0.00000
413 5.7010 0.00000
414 5.7974 0.00000
415 5.8731 0.00000
416 5.9395 0.00000
417 5.9819 0.00000
418 6.0791 0.00000
419 6.1461 0.00000
420 6.1682 0.00000
421 6.2108 0.00000
422 6.2742 0.00000
423 6.3235 0.00000
424 6.3561 0.00000
425 6.3638 0.00000
426 6.4291 0.00000
427 6.5092 0.00000
428 6.5580 0.00000
429 6.5920 0.00000
430 6.6682 0.00000
431 6.7009 0.00000
432 6.7153 0.00000
433 6.7283 0.00000
434 6.7766 0.00000
435 6.7895 0.00000
436 6.8489 0.00000
437 6.8807 0.00000
438 6.9136 0.00000
439 6.9321 0.00000
440 6.9950 0.00000
441 7.0002 0.00000
442 7.0316 0.00000
443 7.0762 0.00000
444 7.1321 0.00000
445 7.1408 0.00000
446 7.1740 0.00000
447 7.1922 0.00000
448 7.2222 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.028 -0.312 -0.105 -0.003 -0.070
-4.358 2.233 0.286 0.050 0.239 0.067 0.002 0.045
-0.452 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035
-0.028 0.050 -0.201 1.398 0.207 -0.039 0.119 0.027
-0.312 0.239 0.248 0.207 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3736.12748 113.01044 -2963.69260 -198.06814 2269.00260 1116.96534
Hartree 6043.69720 9690.80259 6537.65958 -318.82069 1159.86484 203.88639
E(xc) -2772.35756 -2774.43205 -2772.16929 0.97860 5.80701 4.89361
Local -10936.03811-18527.29226-12262.91308 543.46518 -3357.18906 -1241.41185
n-local -1260.13011 -1258.61193 -1257.81044 -8.15719 0.00216 -5.23309
augment 137.09665 139.34950 140.82450 -0.36471 2.26325 0.26333
Kinetic 11608.15306 11704.60385 11663.17507 -16.82965 -81.17767 -74.91304
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8919655 -16.7554817 -19.1118916 2.2033978 -1.4268687 4.4507004
in kB -12.9732245 -10.9276595 -12.4644727 1.4370211 -0.9305811 2.9026762
external PRESSURE = -12.1217855 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.482E+02 -.130E+02 -.765E+02 0.517E+02 0.141E+02 0.788E+02 -.354E+01 -.113E+01 -.225E+01 -.978E-03 -.186E-02 0.162E-02
-.557E+02 0.705E+02 -.960E+02 0.563E+02 -.711E+02 0.966E+02 -.513E+00 0.663E+00 -.586E+00 -.124E-02 -.434E-03 -.955E-05
-.522E+02 -.252E+02 -.188E+02 0.528E+02 0.263E+02 0.186E+02 -.603E+00 -.105E+01 0.206E+00 -.784E-03 -.115E-02 -.507E-03
-.291E+02 -.314E+01 -.340E+01 0.327E+02 0.396E+01 0.604E+01 -.355E+01 -.840E+00 -.264E+01 0.148E-02 -.168E-02 0.164E-02
-.550E+02 -.763E+02 -.415E+01 0.552E+02 0.796E+02 0.248E+01 -.164E+00 -.339E+01 0.168E+01 -.951E-03 -.432E-03 -.551E-03
-.600E+02 -.782E+01 0.273E+01 0.595E+02 0.830E+01 -.387E+01 0.530E+00 -.484E+00 0.114E+01 -.792E-03 -.285E-03 0.175E-03
-.402E+02 0.109E+03 -.430E+02 0.398E+02 -.111E+03 0.428E+02 0.453E+00 0.108E+01 0.277E+00 -.161E-02 -.365E-03 -.508E-05
-.359E+02 0.149E+03 -.125E+03 0.357E+02 -.152E+03 0.126E+03 0.260E+00 0.294E+01 -.119E+01 -.167E-02 -.422E-04 -.350E-03
-.103E+02 0.700E+02 0.266E+02 0.776E+01 -.708E+02 -.301E+02 0.252E+01 0.799E+00 0.347E+01 -.902E-03 -.756E-03 0.205E-02
-.451E+02 0.226E+02 0.222E+02 0.422E+02 -.246E+02 -.251E+02 0.288E+01 0.194E+01 0.286E+01 -.384E-03 0.720E-03 0.136E-02
-.336E+02 0.228E+02 0.813E+01 0.349E+02 -.203E+02 -.257E+01 -.132E+01 -.252E+01 -.554E+01 -.726E-03 0.149E-02 0.267E-03
-.980E+02 -.436E+02 0.117E+03 0.995E+02 0.443E+02 -.118E+03 -.152E+01 -.683E+00 0.128E+01 -.118E-02 0.361E-03 0.928E-03
-.620E+02 -.900E+02 0.925E+02 0.640E+02 0.915E+02 -.931E+02 -.196E+01 -.145E+01 0.603E+00 -.904E-03 -.412E-03 -.121E-02
0.358E+02 -.348E+01 0.101E+03 -.359E+02 0.242E+00 -.108E+03 0.128E+00 0.324E+01 0.674E+01 -.454E-03 -.457E-03 -.423E-02
0.147E+03 0.608E+02 -.553E+01 -.148E+03 -.614E+02 0.659E+01 0.135E+01 0.616E+00 -.105E+01 -.111E-02 0.493E-03 -.172E-02
0.129E+03 0.997E+02 0.389E+01 -.130E+03 -.101E+03 -.387E+01 0.147E+01 0.905E+00 -.161E-01 -.415E-03 0.181E-02 -.104E-02
-.134E+02 -.725E+02 0.712E+02 0.170E+02 0.791E+02 -.695E+02 -.362E+01 -.655E+01 -.171E+01 0.826E-03 0.301E-02 -.479E-03
-.104E+03 0.100E+02 0.628E+02 0.106E+03 -.116E+02 -.631E+02 -.194E+01 0.161E+01 0.268E+00 -.364E-03 0.721E-03 -.335E-03
-.140E+03 -.165E+02 0.233E+02 0.143E+03 0.160E+02 -.236E+02 -.226E+01 0.415E+00 0.321E+00 -.466E-03 -.683E-03 -.147E-03
-.260E+02 -.255E+01 0.364E+02 0.235E+02 -.281E+01 -.396E+02 0.253E+01 0.535E+01 0.315E+01 -.107E-02 -.143E-02 -.529E-03
0.630E+02 -.841E+02 0.125E+02 -.644E+02 0.850E+02 -.117E+02 0.144E+01 -.818E+00 -.727E+00 -.363E-03 -.872E-03 -.945E-03
0.924E+02 -.606E+02 0.642E+02 -.944E+02 0.607E+02 -.643E+02 0.200E+01 -.522E-01 0.555E-01 0.489E-03 0.737E-03 -.747E-03
-.345E+02 -.164E+02 -.262E+02 0.354E+02 0.200E+02 0.286E+02 -.931E+00 -.354E+01 -.233E+01 0.395E-03 0.376E-03 0.142E-02
-.429E+02 0.292E+02 -.468E+02 0.438E+02 -.292E+02 0.478E+02 -.952E+00 -.352E-01 -.913E+00 0.664E-03 0.645E-04 0.101E-02
0.352E+02 -.469E+02 -.113E+02 -.357E+02 0.480E+02 0.116E+02 0.465E+00 -.110E+01 -.339E+00 0.109E-02 0.156E-03 0.757E-03
-.288E+02 -.312E+02 -.227E+02 0.304E+02 0.342E+02 0.256E+02 -.157E+01 -.296E+01 -.295E+01 -.115E-02 0.440E-03 0.269E-05
0.107E+03 -.650E+02 -.269E+01 -.109E+03 0.668E+02 0.142E+01 0.231E+01 -.180E+01 0.127E+01 0.125E-02 0.442E-03 -.465E-03
0.989E+02 -.196E+02 -.288E+02 -.998E+02 0.196E+02 0.280E+02 0.892E+00 0.618E-02 0.760E+00 0.211E-02 0.118E-02 -.990E-03
0.293E+02 0.530E+02 -.657E+02 -.289E+02 -.543E+02 0.656E+02 -.388E+00 0.125E+01 0.116E+00 0.244E-02 0.206E-03 0.145E-03
-.473E+02 0.839E+02 -.775E+02 0.498E+02 -.861E+02 0.792E+02 -.247E+01 0.215E+01 -.167E+01 0.982E-03 0.140E-03 0.627E-03
0.831E+02 0.261E+02 -.409E+02 -.852E+02 -.291E+02 0.384E+02 0.205E+01 0.299E+01 0.247E+01 0.436E-02 -.139E-02 0.102E-02
0.660E+02 0.178E+02 -.496E+02 -.673E+02 -.216E+02 0.479E+02 0.129E+01 0.373E+01 0.173E+01 0.213E-02 -.333E-03 -.230E-02
0.791E+02 -.560E+02 -.583E+02 -.749E+02 0.615E+02 0.592E+02 -.418E+01 -.548E+01 -.866E+00 0.185E-02 -.712E-03 -.129E-02
0.270E+02 0.597E+02 -.142E+03 -.266E+02 -.611E+02 0.145E+03 -.405E+00 0.133E+01 -.251E+01 0.570E-03 -.741E-03 -.125E-02
-.398E+02 0.547E+02 -.126E+03 0.409E+02 -.552E+02 0.127E+03 -.107E+01 0.467E+00 -.148E+01 0.931E-03 0.795E-03 -.140E-02
0.712E+02 0.121E+02 -.265E+01 -.766E+02 -.168E+02 0.240E+01 0.540E+01 0.468E+01 0.242E+00 0.272E-02 0.137E-02 -.774E-03
0.116E+03 -.869E+02 0.779E+02 -.117E+03 0.895E+02 -.800E+02 0.630E+00 -.259E+01 0.215E+01 0.218E-02 -.748E-03 -.644E-03
0.135E+03 -.807E+02 0.662E+02 -.136E+03 0.817E+02 -.682E+02 0.108E+01 -.957E+00 0.207E+01 0.189E-02 -.141E-02 -.102E-02
-.421E+02 -.881E+01 -.550E+02 0.438E+02 0.110E+02 0.614E+02 -.169E+01 -.223E+01 -.640E+01 -.817E-03 -.157E-02 -.226E-02
-.163E+03 0.311E+01 0.261E+01 0.165E+03 -.375E+01 -.374E+01 -.203E+01 0.646E+00 0.115E+01 -.189E-02 -.141E-02 -.200E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.245E+02 -.218E+01 0.383E+00 -.122E+00 -.636E-03 -.120E-02 0.454E-03
-.769E+02 -.297E+02 0.197E+02 0.762E+02 0.287E+02 -.262E+02 0.698E+00 0.984E+00 0.648E+01 0.114E-03 -.963E-03 -.305E-03
0.806E+02 -.509E+02 -.401E+02 -.820E+02 0.514E+02 0.408E+02 0.140E+01 -.494E+00 -.642E+00 0.813E-03 -.812E-03 -.686E-03
0.130E+03 -.104E+02 -.154E+02 -.132E+03 0.106E+02 0.151E+02 0.214E+01 -.247E+00 0.306E+00 0.153E-02 -.782E-03 -.139E-02
-.294E+02 -.804E+01 -.352E+02 0.291E+02 0.100E+02 0.391E+02 0.241E+00 -.198E+01 -.389E+01 -.135E-03 -.134E-02 0.420E-03
0.485E+02 0.301E+02 0.856E+01 -.494E+02 -.304E+02 -.757E+01 0.836E+00 0.290E+00 -.985E+00 0.538E-03 -.140E-02 0.147E-03
-.523E+02 -.605E+02 0.583E+02 0.529E+02 0.615E+02 -.578E+02 -.627E+00 -.959E+00 -.468E+00 0.644E-03 -.172E-02 -.321E-03
-.405E+02 -.480E+02 0.123E+02 0.398E+02 0.487E+02 -.820E+01 0.741E+00 -.691E+00 -.409E+01 0.139E-02 -.677E-03 -.935E-04
-.103E+03 -.786E+02 0.988E+02 0.105E+03 0.805E+02 -.990E+02 -.243E+01 -.184E+01 0.124E+00 0.418E-03 -.700E-03 -.107E-03
-.198E+02 -.178E+02 0.920E+02 0.206E+02 0.177E+02 -.926E+02 -.781E+00 0.756E-01 0.626E+00 -.117E-02 -.956E-03 0.580E-03
0.114E+03 0.453E+02 0.794E+02 -.115E+03 -.460E+02 -.798E+02 0.904E+00 0.701E+00 0.302E+00 0.102E-03 -.523E-03 0.386E-03
0.139E+03 0.834E+02 0.270E+02 -.141E+03 -.857E+02 -.268E+02 0.257E+01 0.224E+01 -.259E+00 0.567E-03 -.720E-03 0.479E-03
0.746E+02 0.295E+02 0.625E+02 -.734E+02 -.307E+02 -.661E+02 -.122E+01 0.117E+01 0.358E+01 0.103E-02 0.512E-03 0.455E-03
-.182E+02 -.451E+02 0.122E+02 0.172E+02 0.485E+02 -.168E+02 0.988E+00 -.339E+01 0.452E+01 -.388E-02 -.650E-04 -.116E-02
0.375E+02 -.163E+02 -.691E+02 -.392E+02 0.181E+02 0.748E+02 0.170E+01 -.176E+01 -.571E+01 -.781E-03 -.202E-03 -.983E-03
0.161E+03 0.213E+02 0.521E+01 -.163E+03 -.220E+02 -.674E+01 0.243E+01 0.740E+00 0.152E+01 -.321E-03 0.949E-03 0.611E-03
0.157E+03 0.158E+02 -.276E+02 -.159E+03 -.164E+02 0.274E+02 0.156E+01 0.611E+00 0.249E+00 -.140E-03 0.962E-03 -.152E-02
-.151E+02 -.379E+02 -.258E+02 0.169E+02 0.361E+02 0.186E+02 -.176E+01 0.180E+01 0.729E+01 -.840E-03 -.201E-03 -.559E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.172E+01 -.713E+00 -.884E+00 -.170E-03 0.352E-03 -.144E-02
-.145E+03 -.394E+02 -.997E+02 0.147E+03 0.392E+02 0.100E+03 -.228E+01 0.278E+00 -.350E+00 -.102E-02 0.157E-03 -.401E-03
0.296E+01 -.251E+02 -.157E+02 -.898E+01 0.286E+02 0.181E+02 0.602E+01 -.343E+01 -.244E+01 -.446E-02 0.308E-02 0.764E-03
0.372E+02 -.370E+02 0.105E+03 -.377E+02 0.376E+02 -.107E+03 0.463E+00 -.541E+00 0.260E+01 -.749E-03 0.938E-03 0.520E-03
0.973E+02 -.621E+02 0.128E+03 -.982E+02 0.630E+02 -.129E+03 0.889E+00 -.927E+00 0.110E+01 0.131E-02 -.534E-05 0.313E-03
0.311E+02 0.405E+02 0.477E+02 -.274E+02 -.444E+02 -.507E+02 -.365E+01 0.387E+01 0.305E+01 0.191E-02 0.467E-03 -.165E-02
-.170E+02 0.505E+02 -.115E+03 0.169E+02 -.503E+02 0.116E+03 0.339E-01 -.203E+00 -.924E+00 0.555E-03 0.129E-02 -.135E-02
-.760E+02 0.543E+02 -.954E+02 0.770E+02 -.551E+02 0.965E+02 -.974E+00 0.788E+00 -.114E+01 -.576E-03 0.157E-02 0.121E-03
0.566E+02 -.147E+01 0.401E+02 -.583E+02 0.413E+01 -.373E+02 0.169E+01 -.270E+01 -.282E+01 0.584E-03 -.108E-03 -.657E-04
0.828E+02 0.517E+02 0.435E+02 -.839E+02 -.522E+02 -.431E+02 0.111E+01 0.545E+00 -.414E+00 -.331E-03 0.160E-02 0.139E-02
-.302E+02 -.227E+02 0.196E+02 0.303E+02 0.236E+02 -.189E+02 -.161E+00 -.953E+00 -.679E+00 0.124E-02 0.447E-03 -.193E-03
0.394E+02 -.101E+02 0.202E+02 -.418E+02 0.119E+02 -.172E+02 0.244E+01 -.176E+01 -.307E+01 0.424E-02 0.124E-02 -.963E-03
-.117E+03 -.448E+02 -.478E+01 0.119E+03 0.470E+02 0.472E+01 -.265E+01 -.213E+01 0.618E-01 0.132E-02 0.168E-03 -.103E-02
-.795E+02 0.189E+02 -.190E+02 0.805E+02 -.186E+02 0.186E+02 -.107E+01 -.262E+00 0.356E+00 -.120E-02 0.372E-03 -.808E-04
0.582E+02 0.927E+02 0.486E+00 -.587E+02 -.935E+02 -.123E+01 0.572E+00 0.760E+00 0.739E+00 -.182E-02 0.362E-04 -.219E-03
0.139E+03 0.972E+02 0.389E+02 -.141E+03 -.990E+02 -.391E+02 0.239E+01 0.178E+01 0.198E+00 -.124E-02 0.861E-03 0.814E-03
-.727E+01 0.752E+02 0.299E+01 0.974E+01 -.775E+02 -.568E+01 -.246E+01 0.224E+01 0.269E+01 -.557E-02 -.143E-02 -.788E-05
-.530E+02 0.454E+02 -.432E+02 0.542E+02 -.483E+02 0.402E+02 -.120E+01 0.288E+01 0.293E+01 -.249E-02 -.168E-02 -.179E-02
-.187E+02 0.115E+01 -.748E+02 0.156E+02 0.419E+01 0.769E+02 0.298E+01 -.532E+01 -.210E+01 -.176E-02 -.462E-03 -.943E-03
0.768E+02 0.657E+02 0.534E+02 -.786E+02 -.673E+02 -.549E+02 0.176E+01 0.161E+01 0.146E+01 -.101E-02 0.540E-03 -.628E-03
0.718E+02 0.628E+02 0.152E+02 -.739E+02 -.636E+02 -.155E+02 0.209E+01 0.815E+00 0.332E+00 -.528E-03 -.364E-03 -.739E-03
-.749E+02 0.333E+02 -.639E+02 0.782E+02 -.399E+02 0.625E+02 -.329E+01 0.657E+01 0.136E+01 -.781E-03 -.323E-02 -.139E-02
-.144E+03 -.662E+02 -.144E+03 0.146E+03 0.673E+02 0.145E+03 -.170E+01 -.119E+01 -.875E+00 -.103E-02 -.323E-03 -.434E-03
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.149E+03 -.256E+01 -.122E+00 -.147E+01 -.840E-03 -.448E-03 -.403E-03
-.473E+02 -.554E+02 0.338E+02 0.443E+02 0.553E+02 -.377E+02 0.297E+01 0.979E-01 0.390E+01 0.305E-03 -.986E-03 -.269E-02
0.832E+00 -.713E+02 -.456E+02 -.153E+00 0.725E+02 0.475E+02 -.696E+00 -.123E+01 -.199E+01 -.912E-03 0.103E-03 -.640E-03
0.118E+03 0.232E+01 0.136E+02 -.120E+03 -.343E+01 -.128E+02 0.203E+01 0.112E+01 -.757E+00 -.853E-03 -.215E-03 -.642E-04
-.214E+02 0.870E+01 0.831E+02 0.251E+02 -.122E+02 -.795E+02 -.368E+01 0.349E+01 -.363E+01 -.147E-03 0.253E-03 -.879E-03
-.842E+02 -.705E+02 0.156E+03 0.858E+02 0.711E+02 -.158E+03 -.161E+01 -.606E+00 0.142E+01 0.117E-02 -.889E-03 0.223E-04
-.136E+03 -.558E+02 0.694E+02 0.139E+03 0.556E+02 -.696E+02 -.316E+01 0.167E+00 0.143E+00 -.454E-03 -.132E-02 -.135E-02
0.408E+02 -.238E+02 0.556E+02 -.414E+02 0.282E+02 -.581E+02 0.585E+00 -.439E+01 0.250E+01 0.162E-02 0.561E-03 -.527E-03
0.984E+01 -.262E+02 -.197E+02 -.105E+02 0.277E+02 0.196E+02 0.701E+00 -.151E+01 0.472E-01 0.642E-03 -.597E-03 0.139E-03
-.761E+02 0.743E+01 0.111E+03 0.761E+02 -.655E+01 -.112E+03 -.667E-01 -.884E+00 0.139E+01 0.212E-03 -.135E-02 0.270E-03
-.158E+02 -.258E+02 0.957E+02 0.134E+02 0.298E+02 -.973E+02 0.233E+01 -.401E+01 0.157E+01 -.120E-03 -.541E-03 -.222E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.889E+00 0.595E+00 0.296E+01 -.326E-03 -.117E-02 0.136E-03
-.104E+03 0.534E+02 0.797E+02 0.105E+03 -.542E+02 -.804E+02 -.511E+00 0.738E+00 0.712E+00 -.792E-03 -.117E-02 0.960E-03
-.439E+02 -.334E+01 -.804E+02 0.441E+02 0.302E+01 0.812E+02 -.192E+00 0.320E+00 -.829E+00 -.109E-02 -.661E-03 0.281E-03
0.245E+02 -.377E+02 -.136E+03 -.261E+02 0.385E+02 0.138E+03 0.161E+01 -.877E+00 -.266E+01 -.304E-03 0.101E-03 -.963E-04
-.175E+02 0.204E+02 -.454E+02 0.197E+02 -.240E+02 0.465E+02 -.224E+01 0.361E+01 -.111E+01 -.297E-02 0.104E-02 0.233E-02
-.275E+02 0.707E+02 0.363E+02 0.300E+02 -.738E+02 -.340E+02 -.252E+01 0.305E+01 -.235E+01 -.922E-03 -.557E-03 0.311E-02
0.401E+02 -.335E+02 0.617E+02 -.432E+02 0.384E+02 -.641E+02 0.315E+01 -.490E+01 0.233E+01 -.838E-03 -.287E-03 0.143E-02
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.594E+00 0.162E+01 0.110E+01 -.454E-03 0.351E-04 0.109E-02
0.833E+02 0.480E+02 0.161E+03 -.842E+02 -.488E+02 -.163E+03 0.989E+00 0.846E+00 0.173E+01 -.187E-03 0.731E-03 0.601E-03
0.182E+02 0.143E+02 0.304E+02 -.139E+02 -.198E+02 -.291E+02 -.432E+01 0.551E+01 -.133E+01 0.115E-04 0.561E-03 -.762E-04
-.917E+01 -.110E+03 -.659E+02 0.947E+01 0.112E+03 0.671E+02 -.300E+00 -.190E+01 -.126E+01 -.969E-04 -.474E-03 -.511E-03
-.454E+02 -.960E+02 -.717E+02 0.463E+02 0.967E+02 0.731E+02 -.914E+00 -.692E+00 -.135E+01 -.550E-03 -.527E-03 0.141E-03
0.632E+02 -.348E+01 0.326E+02 -.673E+02 0.541E+01 -.391E+02 0.406E+01 -.192E+01 0.648E+01 0.387E-03 0.245E-03 -.131E-03
0.113E+03 -.477E+02 -.869E+02 -.115E+03 0.487E+02 0.888E+02 0.187E+01 -.991E+00 -.190E+01 0.530E-03 0.302E-03 -.751E-04
0.109E+03 -.737E+02 -.420E+02 -.110E+03 0.744E+02 0.417E+02 0.985E+00 -.697E+00 0.332E+00 0.173E-03 0.325E-03 0.483E-03
0.459E+02 -.437E+02 0.306E+02 -.472E+02 0.446E+02 -.323E+02 0.128E+01 -.834E+00 0.175E+01 0.115E-03 -.277E-03 0.533E-03
-.273E+02 0.443E+02 0.590E+02 0.269E+02 -.441E+02 -.601E+02 0.313E+00 -.215E+00 0.109E+01 0.668E-03 -.766E-03 0.933E-03
-.616E+02 0.712E+02 0.543E+02 0.627E+02 -.716E+02 -.555E+02 -.107E+01 0.451E+00 0.125E+01 -.584E-04 -.719E-04 0.275E-03
0.109E+03 0.544E+01 0.635E+02 -.114E+03 -.524E+01 -.650E+02 0.498E+01 -.203E+00 0.147E+01 0.537E-03 -.114E-02 0.173E-02
-.131E+03 0.354E+02 -.860E+01 0.139E+03 -.365E+02 0.752E+01 -.829E+01 0.117E+01 0.107E+01 -.670E-03 0.171E-02 0.229E-02
-.405E+02 0.383E+02 0.496E+02 0.422E+02 -.399E+02 -.526E+02 -.175E+01 0.159E+01 0.302E+01 -.504E-03 -.115E-02 0.600E-03
0.827E+02 -.717E+02 -.120E+03 -.838E+02 0.742E+02 0.125E+03 0.107E+01 -.245E+01 -.471E+01 0.299E-02 -.132E-02 -.235E-02
-.969E+02 -.139E+02 0.724E+02 0.100E+03 0.128E+02 -.747E+02 -.354E+01 0.108E+01 0.230E+01 0.899E-03 -.964E-03 0.556E-03
0.708E+02 0.129E+01 -.745E+02 -.692E+02 -.271E+01 0.765E+02 -.161E+01 0.142E+01 -.200E+01 -.908E-03 -.725E-04 -.324E-03
0.313E+02 0.620E+02 0.117E+03 -.330E+02 -.638E+02 -.120E+03 0.170E+01 0.171E+01 0.356E+01 0.547E-02 -.705E-04 -.221E-02
-.175E+00 0.223E+02 -.136E+03 0.536E+00 -.228E+02 0.141E+03 -.375E+00 0.526E+00 -.540E+01 -.225E-02 -.191E-03 -.127E-02
0.908E+01 0.883E+02 0.827E+02 -.119E+02 -.950E+02 -.850E+02 0.282E+01 0.669E+01 0.229E+01 -.324E-03 0.779E-03 -.127E-02
0.652E+02 -.289E+02 0.680E+02 -.662E+02 0.295E+02 -.698E+02 0.104E+01 -.643E+00 0.178E+01 -.272E-02 0.227E-03 0.185E-02
0.134E+03 0.934E+01 0.202E+02 -.158E+03 -.246E+02 0.985E+01 0.245E+02 0.152E+02 -.301E+02 -.984E-03 0.176E-02 -.211E-02
0.648E+02 0.174E+03 -.169E+03 -.845E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.155E-02 0.205E-02 0.815E-03
0.705E+02 -.186E+03 0.239E+03 -.807E+02 0.227E+03 -.274E+03 0.102E+02 -.413E+02 0.351E+02 0.183E-02 -.187E-02 -.134E-04
-.279E+02 0.286E+03 -.142E+03 0.369E+02 -.329E+03 0.176E+03 -.897E+01 0.433E+02 -.345E+02 -.349E-02 -.123E-02 0.231E-02
-.169E+03 -.277E+03 0.218E+02 0.183E+03 0.331E+03 -.292E+02 -.139E+02 -.534E+02 0.745E+01 -.128E-02 0.967E-03 0.223E-02
-.644E+02 -.241E+02 0.106E+03 0.846E+02 0.363E+02 -.144E+03 -.202E+02 -.122E+02 0.375E+02 0.124E-03 -.486E-03 -.133E-04
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.390E-03 -.788E-03 0.146E-02
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.809E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 -.368E-02 -.277E-03 -.265E-03
-.116E+03 0.833E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 0.193E-02 -.147E-03 -.205E-02
0.182E+03 -.205E+03 -.978E+02 -.214E+03 0.249E+03 0.886E+02 0.326E+02 -.443E+02 0.925E+01 0.480E-02 -.113E-02 -.424E-02
-.156E+03 -.251E+02 -.143E+03 0.187E+03 0.174E+02 0.170E+03 -.312E+02 0.767E+01 -.278E+02 -.164E-02 0.228E-02 -.992E-03
-.207E+02 0.216E+03 0.110E+02 -.620E+01 -.262E+03 -.212E+02 0.269E+02 0.459E+02 0.101E+02 0.454E-04 0.104E-02 0.380E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 0.114E-02 -.180E-02 0.911E-03
0.347E+03 0.131E+03 0.886E+01 -.397E+03 -.151E+03 0.759E+00 0.501E+02 0.200E+02 -.962E+01 0.110E-03 -.187E-03 0.179E-03
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.304E+03 -.317E+02 -.351E+01 -.408E+02 -.458E-04 -.485E-02 -.128E-02
-.212E+03 -.569E+02 -.194E+03 0.233E+03 0.831E+02 0.219E+03 -.209E+02 -.262E+02 -.250E+02 -.664E-03 -.173E-02 -.143E-02
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.334E+02 0.444E+02 0.133E+02 -.337E-02 -.568E-02 -.108E-02
-.112E+03 -.669E+02 0.193E+03 0.156E+03 0.923E+02 -.213E+03 -.441E+02 -.253E+02 0.197E+02 0.440E-02 -.569E-03 0.752E-03
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.657E+01 0.505E+02 0.188E+02 -.924E+01 -.482E-02 -.102E-02 -.525E-03
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.158E+02 -.185E-02 0.185E-03 -.363E-02
0.113E+03 -.967E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.837E+01 -.276E+02 -.331E+02 0.508E-03 0.386E-03 -.760E-03
0.220E+03 0.543E+02 -.135E+03 -.245E+03 -.648E+02 0.181E+03 0.255E+02 0.105E+02 -.454E+02 0.424E-02 0.181E-02 0.970E-03
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 -.154E-02 -.230E-03 0.687E-03
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.329E-02 -.845E-03 0.128E-02
-.122E+02 0.815E+02 0.273E+03 0.194E+02 -.809E+02 -.329E+03 -.719E+01 -.648E+00 0.558E+02 0.940E-03 -.549E-03 -.169E-02
-.107E+02 -.424E+02 0.245E+01 0.109E+02 0.479E+02 -.473E+01 -.220E+00 -.555E+01 0.228E+01 -.294E-03 0.165E-03 -.798E-04
-.439E+01 0.565E+02 -.476E+02 0.387E+01 -.619E+02 0.501E+02 0.521E+00 0.535E+01 -.245E+01 -.237E-03 0.137E-03 -.180E-03
-.425E+02 -.143E+02 0.544E+02 0.459E+02 0.158E+02 -.590E+02 -.339E+01 -.147E+01 0.456E+01 -.170E-03 -.147E-04 0.340E-03
-.246E+02 -.426E+02 0.189E+02 0.285E+02 0.470E+02 -.184E+02 -.385E+01 -.439E+01 -.450E+00 -.320E-03 -.224E-03 -.444E-04
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 -.369E-03 -.138E-03 -.124E-03
0.566E+02 0.469E+02 -.293E+01 -.606E+02 -.512E+02 0.237E+01 0.395E+01 0.426E+01 0.565E+00 -.739E-04 0.136E-03 -.246E-03
-.351E+02 0.260E+02 0.196E+02 0.387E+02 -.304E+02 -.214E+02 -.360E+01 0.433E+01 0.181E+01 0.295E-03 -.129E-03 -.202E-03
-.641E+02 -.486E+01 -.122E+01 0.700E+02 0.504E+01 0.177E+01 -.585E+01 -.186E+00 -.540E+00 0.709E-04 -.236E-03 -.124E-03
0.292E+02 -.353E+02 -.114E+02 -.325E+02 0.396E+02 0.136E+02 0.335E+01 -.423E+01 -.226E+01 -.137E-03 -.886E-04 -.277E-03
0.442E+02 0.715E+00 0.176E+02 -.500E+02 -.152E+01 -.176E+02 0.579E+01 0.803E+00 0.221E-01 -.798E-04 0.332E-04 -.202E-03
0.400E+02 -.230E+02 0.236E+01 -.441E+02 0.264E+02 -.491E+01 0.415E+01 -.336E+01 0.254E+01 -.457E-04 0.184E-04 -.333E-04
-.239E+02 0.314E+02 -.249E+02 0.281E+02 -.347E+02 0.274E+02 -.427E+01 0.330E+01 -.251E+01 0.214E-03 0.121E-03 0.108E-03
-.235E+01 0.382E+02 -.615E+02 0.246E+01 -.427E+02 0.655E+02 -.112E+00 0.451E+01 -.397E+01 0.110E-03 -.407E-03 -.172E-03
-.432E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.407E+01 0.260E+00 -.415E+01 0.920E-04 0.162E-03 -.347E-03
0.325E+02 -.253E+02 0.334E+02 -.327E+02 0.300E+02 -.371E+02 0.261E+00 -.470E+01 0.370E+01 0.220E-03 -.228E-03 0.106E-04
0.408E+02 -.274E+02 0.350E+02 -.452E+02 0.280E+02 -.390E+02 0.438E+01 -.600E+00 0.392E+01 0.269E-03 -.310E-03 0.925E-05
-.562E+02 0.219E+01 0.158E+02 0.606E+02 -.357E+01 -.195E+02 -.433E+01 0.138E+01 0.371E+01 -.346E-03 -.127E-03 0.140E-03
-.713E+02 -.914E+01 -.118E+02 0.769E+02 0.933E+01 0.135E+02 -.561E+01 -.202E+00 -.165E+01 -.740E-04 -.161E-03 0.242E-03
0.456E+02 -.287E+02 -.236E+02 -.499E+02 0.302E+02 0.272E+02 0.431E+01 -.157E+01 -.358E+01 0.187E-03 -.156E-03 0.746E-04
0.753E+02 -.228E+01 0.939E+01 -.809E+02 0.191E+01 -.111E+02 0.560E+01 0.372E+00 0.167E+01 0.445E-03 -.506E-04 -.204E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.469E+01 -.361E+01 0.261E+00 0.132E-03 0.287E-03 -.124E-04
0.488E+02 0.326E+02 -.588E+01 -.535E+02 -.362E+02 0.610E+01 0.470E+01 0.359E+01 -.221E+00 0.368E-04 -.154E-03 0.847E-04
0.658E+02 0.178E+02 0.129E+02 -.700E+02 -.200E+02 -.167E+02 0.416E+01 0.219E+01 0.377E+01 0.927E-04 0.152E-03 0.136E-03
0.657E+02 0.127E+02 -.855E+01 -.713E+02 -.129E+02 0.101E+02 0.558E+01 0.256E+00 -.154E+01 0.316E-03 0.224E-03 -.126E-03
-.622E+02 -.321E+02 -.497E+02 0.663E+02 0.337E+02 0.535E+02 -.401E+01 -.166E+01 -.386E+01 0.396E-03 0.138E-03 -.818E-04
-.713E+02 -.837E+01 -.316E+02 0.770E+02 0.812E+01 0.303E+02 -.576E+01 0.250E+00 0.131E+01 -.185E-03 0.122E-03 -.438E-05
0.117E+02 -.703E+01 0.423E+02 -.110E+02 0.733E+01 -.482E+02 -.748E+00 -.305E+00 0.588E+01 0.178E-03 0.122E-03 0.388E-04
0.486E+02 -.338E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.385E+01 -.281E+01 0.332E+01 0.545E-03 -.200E-03 0.122E-03
-.181E+01 0.147E+02 -.597E+02 0.134E+01 -.145E+02 0.654E+02 0.468E+00 -.216E+00 -.569E+01 0.327E-03 0.145E-03 -.129E-03
-.375E+02 0.288E+02 -.385E+02 0.415E+02 -.315E+02 0.416E+02 -.398E+01 0.265E+01 -.319E+01 0.775E-04 0.203E-03 0.281E-03
-.405E+02 -.253E+02 -.974E+01 0.452E+02 0.289E+02 0.985E+01 -.472E+01 -.360E+01 -.992E-01 0.729E-03 0.255E-03 -.304E-03
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.338E+01 0.122E+00 -.286E-03 0.228E-03 0.248E-03
0.413E+02 0.313E+02 0.387E+02 -.445E+02 -.357E+02 -.411E+02 0.321E+01 0.446E+01 0.243E+01 0.114E-03 -.845E-04 -.327E-04
0.479E+02 0.297E+02 0.114E+02 -.538E+02 -.298E+02 -.123E+02 0.588E+01 0.564E-01 0.838E+00 0.204E-03 0.776E-04 0.972E-04
-.455E+02 -.334E+02 -.478E+02 0.483E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.280E+01 0.297E-03 0.192E-03 0.190E-03
-.680E+02 -.702E+01 -.524E+02 0.738E+02 0.637E+01 0.540E+02 -.576E+01 0.642E+00 -.155E+01 0.169E-03 0.654E-04 0.262E-03
0.617E+01 -.262E+02 -.576E+02 -.787E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.518E+01 -.524E-03 0.163E-03 0.238E-03
0.734E+02 0.115E+02 -.118E+00 -.791E+02 -.123E+02 0.127E+01 0.573E+01 0.797E+00 -.115E+01 -.941E-04 -.447E-04 0.183E-04
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.706E+02 -.151E+01 -.251E+01 0.516E+01 -.118E-03 -.235E-03 0.226E-03
-.415E+02 -.184E+02 0.145E+02 0.473E+02 0.195E+02 -.155E+02 -.576E+01 -.109E+01 0.993E+00 -.614E-03 -.298E-03 0.798E-04
-.408E+02 0.216E+02 0.634E+02 0.431E+02 -.229E+02 -.686E+02 -.233E+01 0.134E+01 0.525E+01 0.156E-03 -.295E-03 -.105E-03
0.244E+02 -.178E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.241E+01 -.136E+01 -.521E+01 0.285E-04 0.929E-04 -.544E-04
0.230E+02 0.499E+02 0.549E+02 -.231E+02 -.549E+02 -.579E+02 0.627E-01 0.504E+01 0.300E+01 -.206E-03 -.659E-04 -.534E-05
0.380E+02 0.217E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.638E+00 0.463E+01 -.992E-04 0.146E-03 0.815E-05
-.239E+00 -.462E+02 -.371E+02 0.134E+00 0.513E+02 0.401E+02 0.106E+00 -.507E+01 -.294E+01 0.277E-04 -.102E-03 -.183E-03
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.507E+00 -.477E+01 -.894E-04 -.168E-03 -.435E-04
0.380E+02 -.159E+02 -.447E+02 -.401E+02 0.173E+02 0.500E+02 0.207E+01 -.136E+01 -.535E+01 -.161E-03 0.741E-04 -.256E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.483E+01 -.310E+01 -.453E+00 -.110E-03 0.951E-04 -.155E-03
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.301E+02 -.221E+01 0.149E+01 0.508E+01 0.243E-03 -.681E-05 0.134E-03
-.401E+02 0.357E+02 0.210E+02 0.450E+02 -.386E+02 -.215E+02 -.495E+01 0.290E+01 0.484E+00 -.192E-03 0.211E-03 0.100E-03
0.561E+02 0.254E+01 0.316E+02 -.617E+02 -.439E+01 -.360E+02 0.557E+01 0.184E+01 0.432E+01 -.270E-03 -.163E-03 -.226E-04
0.990E+01 -.184E+02 0.178E+02 -.128E+02 0.202E+02 -.226E+02 0.292E+01 -.182E+01 0.485E+01 0.178E-04 0.261E-04 -.618E-04
-----------------------------------------------------------------------------------------------
0.902E+01 0.506E+01 0.607E+02 0.162E-12 0.348E-12 0.622E-12 -.902E+01 -.505E+01 -.606E+02 -.174E-01 -.324E-01 -.345E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67082 5.99080 11.87764 -0.006987 0.000860 -0.008015
0.30021 6.68745 12.47364 0.006852 0.008083 -0.002012
0.38844 7.96133 11.89412 0.002253 -0.002002 -0.003207
12.84742 8.07754 10.86365 -0.004267 -0.018796 0.004011
1.31366 8.90384 12.32620 0.009736 -0.001207 0.005958
2.12772 8.48722 13.37278 0.002642 0.001155 0.000040
2.05307 7.20455 0.46353 0.000440 -0.001318 -0.001375
1.14306 6.25269 0.01996 0.004349 -0.008986 0.007682
2.90537 7.17384 1.67906 0.001617 -0.006049 0.012094
3.02358 9.31713 0.74177 -0.001490 0.004085 -0.004525
3.67122 9.06919 3.10775 0.012688 0.007618 0.008877
4.61005 10.08933 3.24763 -0.001680 -0.003820 0.002795
4.70066 10.80122 4.44508 -0.005477 -0.001080 0.003783
3.84496 10.47262 5.49478 0.002697 0.004192 -0.003629
2.91215 9.43540 5.36341 0.008692 0.017687 0.007338
2.82545 8.73490 4.17438 0.003131 0.003932 0.001364
4.49055 12.27539 7.01543 0.016673 0.010097 0.000533
5.87903 12.37637 7.04962 0.001441 0.006941 0.001277
6.46237 0.03306 7.62640 -0.003633 -0.000986 -0.006134
5.65321 1.04172 8.15255 -0.004174 -0.012781 0.000996
4.26050 0.94660 8.07545 0.001250 0.016511 0.003306
3.68420 13.29763 7.50344 0.002026 0.002481 -0.001282
7.21316 2.06482 9.84544 -0.019602 0.011514 -0.009673
7.33335 3.43412 10.41708 0.003007 -0.002721 0.004416
6.37312 4.24925 9.81001 -0.011525 0.005063 -0.010792
5.68031 3.45268 8.77420 0.000637 0.001683 -0.005902
6.17307 5.58113 10.16123 -0.001265 -0.007761 -0.005554
7.05139 6.06269 11.12368 -0.005296 0.010439 0.000201
8.03013 5.25444 11.70773 -0.000280 0.000642 0.001765
8.19605 3.90927 11.39851 0.002151 0.006171 0.003884
8.88825 6.10630 12.55845 -0.021281 0.016832 -0.011701
7.24924 7.45615 11.60585 0.026553 -0.019168 0.007466
9.31329 8.56454 12.54861 0.002711 -0.000005 -0.005918
10.31561 8.50376 0.05202 0.004279 0.000419 0.005226
11.30873 9.47336 0.08326 0.004038 0.000292 0.001223
11.28232 10.52813 12.64531 -0.013316 -0.009942 -0.005039
10.24703 10.63485 11.71636 0.015935 0.003018 0.001643
9.26434 9.65169 11.66093 0.009674 0.004777 0.002864
12.64146 11.96729 0.42357 0.019888 0.004558 0.002813
0.44370 12.09857 0.79725 -0.010256 0.008848 0.020035
0.76471 12.49818 2.10072 -0.004507 -0.000437 0.004264
13.27363 12.79918 2.99498 -0.003894 -0.005750 -0.036167
11.93926 12.77576 2.56471 0.001497 0.005506 0.018275
11.61772 12.34640 1.29351 0.007389 0.005526 0.007727
12.61779 12.31968 5.28883 0.013750 0.010685 -0.011259
12.67733 13.03110 6.57060 -0.006099 -0.003951 0.006073
0.19664 0.47605 6.50610 0.016366 0.020540 0.003008
0.67782 0.52981 5.08034 -0.009859 -0.014716 0.009083
0.61842 1.16455 7.64125 -0.003887 -0.001698 -0.004207
13.38654 0.96124 8.79063 0.003462 0.012463 0.011957
12.22119 0.20002 8.76622 0.002563 0.009112 -0.012237
11.85381 12.89135 7.67604 -0.012202 -0.003197 -0.006464
11.52313 0.31042 10.05905 -0.017637 -0.009025 -0.008658
0.04688 1.48956 10.20516 0.035133 0.012364 -0.015972
11.98561 1.47678 12.21795 -0.022278 -0.000068 0.020978
10.63425 1.48887 12.61346 0.016352 -0.000210 -0.014390
10.26303 1.93465 0.41016 0.034692 0.001269 -0.007629
11.23143 2.40200 1.30000 0.002594 0.002576 0.019141
12.57843 2.36668 0.93109 -0.005978 -0.009296 -0.015264
12.95673 1.89576 13.14700 -0.001167 0.002620 0.003103
9.83061 3.39137 3.06092 -0.010303 0.006382 -0.009763
8.87869 4.03317 2.26109 -0.004133 0.002993 -0.017189
7.81037 4.71216 2.85440 0.003377 -0.001974 -0.013131
7.68218 4.75463 4.24087 -0.003408 0.002048 0.008347
8.62891 4.09460 5.03742 -0.002470 0.003857 0.001801
9.69149 3.41314 4.45710 0.008055 -0.006091 0.001336
5.44400 5.37633 5.40479 -0.016275 -0.040605 -0.014012
5.16421 6.51642 6.35322 -0.003479 -0.011177 -0.011181
6.27338 7.37072 6.34818 -0.007473 0.012461 -0.000455
7.22178 6.88325 5.32391 0.013195 -0.001105 -0.012129
6.41474 8.45252 7.21430 0.007531 0.001545 -0.000979
5.34137 8.66038 8.06895 0.003108 0.011713 0.010271
4.18793 7.87447 8.02568 0.001751 -0.008208 -0.002821
4.06765 6.76945 7.17845 -0.018229 0.004742 0.008691
3.18283 8.49743 8.93500 0.001055 -0.001892 0.002877
5.13948 9.76031 9.04368 -0.009350 -0.033585 -0.020521
3.07521 10.78964 10.00925 -0.040768 0.015048 0.004163
1.71041 10.94130 9.73818 -0.000876 -0.017366 -0.004953
1.03572 12.10772 10.09003 0.009617 -0.009958 0.002791
1.73534 13.18907 10.63339 0.004177 -0.003379 0.006078
3.06636 12.99626 11.01898 -0.001147 -0.011128 -0.001825
3.72923 11.80205 10.73375 -0.001890 -0.007603 -0.000867
1.49901 3.63879 10.04851 -0.038961 -0.001271 -0.027758
0.09669 3.06547 10.20559 -0.018505 -0.014138 -0.020872
12.63559 3.59312 9.21924 0.046158 0.009985 0.000361
13.03281 4.30907 8.14091 0.004167 -0.007546 0.005916
0.90415 4.53131 7.86072 -0.023916 -0.006955 0.005840
1.86273 4.18353 8.74886 0.006980 -0.016824 0.016536
11.14406 5.87523 7.93319 -0.006454 0.008781 -0.009087
10.92827 6.99912 7.01573 -0.002693 -0.004178 0.009565
11.57240 6.71551 5.80268 0.001456 -0.004244 0.002205
12.36519 5.47342 5.98978 -0.013846 0.007320 0.015489
11.44194 7.54021 4.68744 0.004922 -0.005628 -0.002738
10.67921 8.68395 4.90228 0.007815 -0.002046 0.006857
10.15461 9.01373 6.15407 0.004896 -0.004530 0.012210
10.23715 8.17783 7.25575 0.001290 0.000491 0.005429
9.37508 10.26058 6.03028 -0.003960 0.006201 0.015797
10.14777 9.66958 3.92462 -0.007801 0.010132 -0.024021
8.65799 11.69559 4.14900 -0.004487 0.003518 -0.005322
7.86119 11.58159 3.00560 -0.006587 -0.004640 -0.008256
7.06506 12.65095 2.59374 -0.000385 -0.002632 -0.005087
7.06756 0.36794 3.33917 0.008972 0.004364 0.009732
7.90851 0.49567 4.45039 0.004280 -0.002279 -0.001270
8.70403 12.90742 4.85064 -0.001366 -0.001204 0.001892
5.61469 1.72443 1.94544 -0.006361 0.009615 -0.005714
4.42604 2.45212 2.05441 0.010164 -0.001933 -0.004612
3.78008 2.86438 0.89175 0.002851 -0.001139 0.011843
4.30079 2.54463 13.10499 0.004026 0.000611 0.000665
5.48641 1.81472 13.02027 -0.006075 -0.000411 -0.005870
6.16330 1.41127 0.69971 -0.004741 0.001530 0.014518
12.13112 6.88378 10.96122 -0.006056 -0.002590 -0.003319
3.40635 8.49208 1.83524 0.004466 0.001659 -0.004420
6.21386 2.15223 8.83991 -0.000647 -0.000540 -0.000142
8.45295 7.44467 12.35585 0.003957 0.003457 0.001878
13.45380 13.01373 4.39349 -0.008079 -0.007151 0.004754
12.34735 1.05449 10.90347 -0.019224 0.000529 0.016395
6.75668 5.63134 4.90033 -0.005211 -0.006324 -0.002559
3.78132 9.66656 9.47407 -0.016393 -0.002877 0.005552
12.11410 5.04273 7.33836 -0.009913 0.009571 -0.011794
9.35484 10.57814 4.66834 0.002543 -0.004327 0.007027
3.80921 11.10203 6.71446 -0.012182 -0.012435 0.003450
12.24607 4.86933 12.12466 -0.008289 -0.008793 -0.005594
12.60871 8.98258 10.07664 -0.012564 0.002837 -0.010943
3.10522 6.24365 2.44523 0.002583 0.004760 0.001596
3.32971 10.49047 0.59978 0.004965 -0.003927 0.008882
12.31464 11.46921 12.64010 0.003791 0.006829 -0.017450
7.79750 1.05000 10.18259 0.010710 -0.012720 0.009815
4.81924 3.82984 7.99048 0.021732 -0.009270 0.010848
9.80763 5.74301 13.27404 0.013891 -0.002507 0.009022
6.54071 8.42881 11.39587 -0.022283 0.012992 -0.014562
10.98002 2.78076 2.61170 0.006895 -0.009701 -0.005232
12.00095 11.29123 5.04607 -0.006876 -0.010391 -0.002644
1.50891 1.26382 4.57802 0.004677 0.000846 0.002991
10.41048 13.32261 10.30525 0.009029 0.003082 0.004276
2.26535 3.70550 11.01528 0.037675 -0.002828 0.027376
1.23028 1.00438 10.84628 -0.012780 0.010912 -0.008624
4.74737 4.42622 5.11173 0.018513 0.043683 0.019798
8.21972 7.44265 4.88998 -0.014866 -0.004310 0.004624
2.04531 8.09333 9.14744 0.011782 0.012549 0.000663
5.94974 10.60040 9.38725 0.020543 0.020859 0.002569
6.23782 1.43833 3.14713 0.005606 0.001979 0.000349
10.59488 5.66878 9.01410 -0.005896 -0.005651 0.003344
13.11403 4.91157 5.21041 0.009210 -0.012261 -0.007361
8.81580 10.87596 6.93495 0.004230 -0.006788 -0.009134
10.29316 9.69260 2.71702 -0.001902 -0.004759 0.023813
1.35592 9.91092 11.91726 0.001872 -0.001493 -0.002584
1.04819 5.26620 0.47479 0.000081 0.005047 0.003550
5.24608 10.35565 2.40646 0.008930 0.004750 -0.006156
5.41504 11.61682 4.53968 0.001403 0.005209 -0.000037
2.23544 9.21953 6.19049 -0.005361 0.006042 0.004310
2.08210 7.94681 4.05973 -0.012519 -0.005728 0.003378
6.52108 11.57018 6.70213 0.008516 -0.000767 0.001203
7.54604 0.08697 7.71531 0.002632 0.001694 0.003721
3.63794 1.72898 8.50229 -0.013032 0.005366 0.004843
2.60619 13.15743 7.49565 0.002354 -0.000053 0.000242
5.41161 6.20160 9.69093 0.006258 -0.001830 -0.000987
8.97370 3.29970 11.85856 0.002235 -0.004172 0.003208
10.33410 7.69325 0.77205 0.005442 -0.002192 0.010742
12.08309 9.42507 0.84762 -0.003618 0.007773 -0.005769
10.20593 11.48486 11.03791 0.005443 -0.002453 -0.004734
8.46261 9.74330 10.92928 0.002535 -0.004817 -0.008351
1.23919 11.83940 0.09925 0.014045 -0.004420 -0.002538
1.80779 12.53334 2.41658 0.002315 -0.005272 0.002812
11.14308 13.07056 3.24759 -0.005355 0.000691 0.000039
10.57803 12.27861 0.97696 -0.001995 0.001321 0.002299
1.48386 1.82523 7.61002 -0.002908 -0.005864 0.003848
10.98717 12.22875 7.70619 -0.002681 -0.007958 -0.003053
9.87133 1.11281 11.93527 -0.019098 -0.003658 -0.013532
9.21492 1.89214 0.70262 -0.022661 0.002799 0.000754
13.33395 2.68349 1.65178 0.003788 0.001891 -0.002495
0.47808 1.85530 12.89785 -0.000038 0.001047 -0.003107
9.00734 4.07131 1.18234 -0.002756 -0.002618 0.010276
7.09160 5.24406 2.22935 -0.003805 0.003936 0.001342
8.53918 4.13958 6.12480 0.000104 0.004649 0.015528
10.44232 2.91108 5.06984 -0.007099 0.004118 -0.009991
7.28886 9.10402 7.22425 -0.011198 -0.003330 0.005113
3.17290 6.15074 7.15734 0.002936 0.001559 -0.000838
1.13891 10.13710 9.28183 -0.006687 0.004562 -0.004828
13.50423 12.12686 9.92869 0.002809 -0.001041 -0.000303
3.59133 0.32928 11.53582 0.007321 0.000441 0.001641
4.76921 11.68792 11.02701 0.000785 -0.004507 -0.003178
13.30466 3.36620 11.21538 0.008637 0.007416 0.004120
11.57938 3.42765 9.42645 -0.004250 -0.000877 0.000569
1.17395 5.01123 6.92064 0.010571 0.011170 -0.028566
2.91576 4.39558 8.56767 -0.000093 0.001219 -0.008088
11.87650 7.29224 3.71831 -0.004820 0.000928 0.003668
9.78470 8.42071 8.21792 0.004900 -0.002294 -0.008108
7.83831 10.64279 2.45280 0.002366 -0.004826 0.003113
6.40990 12.53406 1.73148 0.004364 0.000724 0.006858
7.89479 1.43339 5.00201 0.001031 0.002659 0.003712
9.33558 13.00408 5.73148 0.002703 -0.002174 0.004135
4.04217 2.69992 3.04466 -0.002803 0.006059 0.012494
2.86201 3.44842 0.97300 -0.001377 -0.000349 0.001361
5.90334 1.54124 12.05093 -0.003937 -0.006580 -0.007036
7.10185 0.86438 0.61960 -0.001152 -0.003279 -0.004751
11.34802 6.63068 10.34996 0.001833 -0.002509 0.002972
3.77861 2.86921 12.20709 -0.007633 0.002331 -0.007033
-----------------------------------------------------------------------------------
total drift: -0.023275 -0.026329 0.062296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6134096532 eV
energy without entropy= -1428.6621781899 energy(sigma->0) = -1428.62966583
d Force = 0.9276150E-04[-0.237E-03, 0.423E-03] d Energy = 0.1534871E-03-0.607E-04
d Force =-0.3545997E+01[-0.355E+01,-0.355E+01] d Ewald =-0.3545997E+01 0.366E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4384571E-04 (-0.3406807E-02)
number of electron 691.9999989 magnetization
augmentation part 29.5078503 magnetization
free energy = -0.142861336351E+04 energy without entropy= -0.142866215001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.5894552E-04 (-0.7509188E-04)
number of electron 691.9999989 magnetization
augmentation part 29.5076589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
0.9165
free energy = -0.142861342245E+04 energy without entropy= -0.142866219248E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.5158741E-05 (-0.1558099E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5076589 magnetization
free energy = -0.142861341729E+04 energy without entropy= -0.142866219184E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1514 2 -55.2394 3 -55.2565 4 -57.1728 5 -55.1024
6 -55.3060 7 -55.3228 8 -55.2078 9 -57.2450 10 -57.2651
11 -55.3580 12 -54.4425 13 -54.3248 14 -55.8761 15 -54.3787
16 -54.4929 17 -55.6884 18 -54.2674 19 -54.3652 20 -55.4120
21 -54.4160 22 -54.2579 23 -57.4332 24 -55.5440 25 -55.5412
26 -57.4778 27 -55.4441 28 -55.5503 29 -55.5153 30 -55.3642
31 -57.4100 32 -57.4558 33 -55.3298 34 -54.1321 35 -54.0862
36 -55.4466 37 -53.8975 38 -54.1579 39 -55.5885 40 -54.1555
41 -54.3231 42 -55.2708 43 -54.2820 44 -54.1398 45 -57.3184
46 -55.3450 47 -55.4275 48 -57.3140 49 -55.2963 50 -55.4987
51 -55.2658 52 -55.2129 53 -56.9571 54 -57.5085 55 -55.3893
56 -54.2177 57 -54.3082 58 -55.7166 59 -54.1928 60 -54.2901
61 -55.9978 62 -54.4015 63 -54.5779 64 -55.4225 65 -54.6815
66 -54.5268 67 -57.2363 68 -55.4076 69 -55.4060 70 -57.2956
71 -55.2457 72 -55.3509 73 -55.3986 74 -55.3290 75 -57.3408
76 -57.1845 77 -55.3259 78 -54.1844 79 -54.2390 80 -55.7630
81 -54.1484 82 -54.2031 83 -56.4597 84 -55.0435 85 -55.0399
86 -56.0542 87 -55.1908 88 -54.6322 89 -57.8773 90 -55.6090
91 -55.6158 92 -57.7303 93 -55.4239 94 -55.4503 95 -55.4326
96 -55.4105 97 -57.3550 98 -57.3026 99 -55.4578 100 -54.5542
101 -54.4419 102 -55.8729 103 -54.3239 104 -54.5322 105 -55.4740
106 -53.8005 107 -53.8630 108 -53.6691 109 -53.9946 110 -54.0601
111 -70.2740 112 -70.6221 113 -70.9165 114 -70.8764 115 -70.6997
116 -70.5802 117 -70.6105 118 -70.7078 119 -71.1977 120 -70.8044
121 -77.2675 122 -75.8450 123 -75.8183 124 -75.9470 125 -76.0030
126 -76.8757 127 -76.1066 128 -76.1976 129 -76.1521 130 -76.1600
131 -77.3142 132 -76.0971 133 -75.9493 134 -75.5383 135 -75.7631
136 -77.1961 137 -75.8644 138 -76.0296 139 -76.0258 140 -75.8916
141 -77.1412 142 -76.6970 143 -76.4531 144 -76.0690 145 -75.9914
146 -37.9659 147 -38.1139 148 -37.6296 149 -37.6384 150 -37.7616
151 -37.7740 152 -37.4909 153 -37.5103 154 -37.7515 155 -37.6569
156 -38.4157 157 -38.2265 158 -37.2950 159 -37.4213 160 -36.9698
161 -37.2930 162 -37.3502 163 -37.4313 164 -37.5866 165 -37.4521
166 -38.2956 167 -38.1285 168 -37.2572 169 -37.7363 170 -37.4218
171 -37.4465 172 -37.6309 173 -37.7372 174 -38.0448 175 -37.8766
176 -38.1771 177 -38.2690 178 -37.2786 179 -37.6854 180 -37.3816
181 -37.2120 182 -37.8831 183 -38.1205 184 -38.1973 185 -37.7508
186 -38.3367 187 -38.3699 188 -37.7120 189 -37.7535 190 -37.6071
191 -37.8217 192 -36.8979 193 -37.0522 194 -37.3505 195 -37.5873
196 -39.8510 197 -36.8337
E-fermi : -0.4015 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9902 2.00000
2 -22.6710 2.00000
3 -22.6620 2.00000
4 -22.6275 2.00000
5 -22.6239 2.00000
6 -22.5808 2.00000
7 -22.5659 2.00000
8 -22.5352 2.00000
9 -22.4692 2.00000
10 -22.4458 2.00000
11 -22.4048 2.00000
12 -22.3986 2.00000
13 -22.3580 2.00000
14 -22.2985 2.00000
15 -22.2255 2.00000
16 -22.1072 2.00000
17 -22.0926 2.00000
18 -21.9787 2.00000
19 -21.9358 2.00000
20 -21.8951 2.00000
21 -21.8901 2.00000
22 -21.8672 2.00000
23 -21.8002 2.00000
24 -21.7423 2.00000
25 -21.5025 2.00000
26 -20.2759 2.00000
27 -19.9524 2.00000
28 -19.8900 2.00000
29 -19.8741 2.00000
30 -19.7755 2.00000
31 -19.7375 2.00000
32 -19.7354 2.00000
33 -19.7000 2.00000
34 -19.6562 2.00000
35 -19.3855 2.00000
36 -18.1644 2.00000
37 -18.1074 2.00000
38 -17.9763 2.00000
39 -17.9369 2.00000
40 -17.7563 2.00000
41 -17.2816 2.00000
42 -17.1360 2.00000
43 -17.1177 2.00000
44 -16.9770 2.00000
45 -16.9060 2.00000
46 -16.8478 2.00000
47 -16.7678 2.00000
48 -16.6921 2.00000
49 -16.5940 2.00000
50 -16.4078 2.00000
51 -16.0222 2.00000
52 -15.9579 2.00000
53 -15.8646 2.00000
54 -15.7565 2.00000
55 -15.6252 2.00000
56 -15.3633 2.00000
57 -15.2740 2.00000
58 -15.2583 2.00000
59 -15.0728 2.00000
60 -15.0122 2.00000
61 -14.9915 2.00000
62 -14.7848 2.00000
63 -14.7539 2.00000
64 -14.7257 2.00000
65 -14.4258 2.00000
66 -14.3372 2.00000
67 -14.2956 2.00000
68 -14.2225 2.00000
69 -14.1997 2.00000
70 -14.1770 2.00000
71 -14.0870 2.00000
72 -14.0322 2.00000
73 -13.9902 2.00000
74 -13.9725 2.00000
75 -13.9299 2.00000
76 -13.8722 2.00000
77 -13.7168 2.00000
78 -13.6503 2.00000
79 -13.4955 2.00000
80 -13.3885 2.00000
81 -13.0449 2.00000
82 -12.9238 2.00000
83 -12.8838 2.00000
84 -12.7906 2.00000
85 -12.6652 2.00000
86 -12.5694 2.00000
87 -12.5547 2.00000
88 -12.5061 2.00000
89 -12.4505 2.00000
90 -12.2893 2.00000
91 -12.1739 2.00000
92 -12.0024 2.00000
93 -11.9700 2.00000
94 -11.7444 2.00000
95 -11.7072 2.00000
96 -11.6241 2.00000
97 -11.4639 2.00000
98 -11.4514 2.00000
99 -11.3253 2.00000
100 -11.2115 2.00000
101 -11.1704 2.00000
102 -11.0746 2.00000
103 -11.0438 2.00000
104 -10.9967 2.00000
105 -10.9770 2.00000
106 -10.9006 2.00000
107 -10.8375 2.00000
108 -10.6900 2.00000
109 -10.6522 2.00000
110 -10.5731 2.00000
111 -10.5486 2.00000
112 -10.5318 2.00000
113 -10.4242 2.00000
114 -10.3794 2.00000
115 -10.3384 2.00000
116 -10.2710 2.00000
117 -10.2680 2.00000
118 -10.2043 2.00000
119 -10.1873 2.00000
120 -10.1061 2.00000
121 -10.0569 2.00000
122 -10.0074 2.00000
123 -9.9223 2.00000
124 -9.8023 2.00000
125 -9.7151 2.00000
126 -9.5734 2.00000
127 -9.4744 2.00000
128 -9.4212 2.00000
129 -9.3323 2.00000
130 -9.2212 2.00000
131 -9.1754 2.00000
132 -9.1176 2.00000
133 -9.0982 2.00000
134 -9.0432 2.00000
135 -8.9508 2.00000
136 -8.8618 2.00000
137 -8.8193 2.00000
138 -8.8037 2.00000
139 -8.7908 2.00000
140 -8.7081 2.00000
141 -8.6978 2.00000
142 -8.4681 2.00000
143 -8.4048 2.00000
144 -8.3510 2.00000
145 -8.2849 2.00000
146 -8.1407 2.00000
147 -8.1059 2.00000
148 -8.0835 2.00000
149 -8.0117 2.00000
150 -7.9049 2.00000
151 -7.8625 2.00000
152 -7.8433 2.00000
153 -7.7990 2.00000
154 -7.7875 2.00000
155 -7.7125 2.00000
156 -7.6710 2.00000
157 -7.6265 2.00000
158 -7.5735 2.00000
159 -7.5267 2.00000
160 -7.4255 2.00000
161 -7.3892 2.00000
162 -7.3446 2.00000
163 -7.2987 2.00000
164 -7.2166 2.00000
165 -7.1953 2.00000
166 -7.1599 2.00000
167 -7.1407 2.00000
168 -7.1227 2.00000
169 -7.1170 2.00000
170 -7.1000 2.00000
171 -7.0554 2.00000
172 -7.0338 2.00000
173 -7.0231 2.00000
174 -7.0038 2.00000
175 -6.9640 2.00000
176 -6.9371 2.00000
177 -6.9134 2.00000
178 -6.8905 2.00000
179 -6.8560 2.00000
180 -6.8238 2.00000
181 -6.8136 2.00000
182 -6.7960 2.00000
183 -6.7489 2.00000
184 -6.7424 2.00000
185 -6.6914 2.00000
186 -6.6862 2.00000
187 -6.6594 2.00000
188 -6.6372 2.00000
189 -6.5902 2.00000
190 -6.5727 2.00000
191 -6.5250 2.00000
192 -6.4778 2.00000
193 -6.4594 2.00000
194 -6.4397 2.00000
195 -6.3995 2.00000
196 -6.3796 2.00000
197 -6.3776 2.00000
198 -6.3558 2.00000
199 -6.3362 2.00000
200 -6.2945 2.00000
201 -6.2693 2.00000
202 -6.2280 2.00000
203 -6.1967 2.00000
204 -6.1831 2.00000
205 -6.1476 2.00000
206 -6.1274 2.00000
207 -6.1059 2.00000
208 -6.0975 2.00000
209 -6.0512 2.00000
210 -6.0279 2.00000
211 -6.0059 2.00000
212 -5.9937 2.00000
213 -5.9519 2.00000
214 -5.9439 2.00000
215 -5.9208 2.00000
216 -5.9066 2.00000
217 -5.8911 2.00000
218 -5.8699 2.00000
219 -5.8524 2.00000
220 -5.8276 2.00000
221 -5.8002 2.00000
222 -5.7699 2.00000
223 -5.7570 2.00000
224 -5.7127 2.00000
225 -5.6946 2.00000
226 -5.6831 2.00000
227 -5.6391 2.00000
228 -5.6181 2.00000
229 -5.5773 2.00000
230 -5.5525 2.00000
231 -5.5327 2.00000
232 -5.5207 2.00000
233 -5.5173 2.00000
234 -5.4623 2.00000
235 -5.4517 2.00000
236 -5.3996 2.00000
237 -5.3794 2.00000
238 -5.3582 2.00000
239 -5.3295 2.00000
240 -5.3105 2.00000
241 -5.2862 2.00000
242 -5.2572 2.00000
243 -5.2403 2.00000
244 -5.2102 2.00000
245 -5.1920 2.00000
246 -5.1803 2.00000
247 -5.1204 2.00000
248 -5.1032 2.00000
249 -5.0947 2.00000
250 -5.0788 2.00000
251 -5.0583 2.00000
252 -5.0135 2.00000
253 -4.9802 2.00000
254 -4.9670 2.00000
255 -4.9407 2.00000
256 -4.9194 2.00000
257 -4.8540 2.00000
258 -4.8425 2.00000
259 -4.8188 2.00000
260 -4.7843 2.00000
261 -4.7714 2.00000
262 -4.7394 2.00000
263 -4.6957 2.00000
264 -4.6448 2.00000
265 -4.6305 2.00000
266 -4.5635 2.00000
267 -4.4926 2.00000
268 -4.4005 2.00000
269 -4.3433 2.00000
270 -4.3187 2.00000
271 -4.2959 2.00000
272 -4.1482 2.00000
273 -4.1454 2.00000
274 -4.1115 2.00000
275 -4.0806 2.00000
276 -3.9929 2.00000
277 -3.9912 2.00000
278 -3.8697 2.00000
279 -3.8156 2.00000
280 -3.7148 2.00000
281 -3.6088 2.00000
282 -3.5657 2.00000
283 -3.4513 2.00000
284 -3.4448 2.00000
285 -3.4259 2.00000
286 -3.4081 2.00000
287 -3.2727 2.00000
288 -3.1359 2.00000
289 -3.0663 2.00000
290 -2.9893 2.00000
291 -2.9335 2.00000
292 -2.9067 2.00000
293 -2.8755 2.00000
294 -2.8709 2.00000
295 -2.8502 2.00000
296 -2.8148 2.00000
297 -2.7851 2.00000
298 -2.7569 2.00000
299 -2.7442 2.00000
300 -2.6833 2.00000
301 -2.6384 2.00000
302 -2.6295 2.00000
303 -2.6018 2.00000
304 -2.5637 2.00000
305 -2.5176 2.00000
306 -2.4958 2.00000
307 -2.4757 2.00000
308 -2.3938 2.00000
309 -2.3807 2.00000
310 -2.3740 2.00000
311 -2.3582 2.00000
312 -2.3226 2.00000
313 -2.3025 2.00000
314 -2.2945 2.00000
315 -2.2370 2.00000
316 -2.2231 2.00000
317 -2.1920 2.00000
318 -2.0776 2.00000
319 -1.9914 2.00000
320 -1.9413 2.00000
321 -1.8977 2.00000
322 -1.8646 2.00000
323 -1.8511 2.00000
324 -1.8192 2.00000
325 -1.8078 2.00000
326 -1.7944 2.00000
327 -1.7780 2.00000
328 -1.7472 2.00000
329 -1.6897 2.00000
330 -1.6480 2.00000
331 -1.6430 2.00000
332 -1.5650 2.00000
333 -1.5553 2.00000
334 -1.5086 2.00000
335 -1.5005 2.00000
336 -1.4726 2.00000
337 -1.4566 2.00000
338 -1.4142 2.00000
339 -1.3930 2.00000
340 -1.3181 2.00000
341 -1.2108 2.00000
342 -0.8997 2.00241
343 -0.7274 2.04340
344 -0.6537 2.07053
345 -0.5598 1.97572
346 -0.5382 1.90795
347 0.4893 -0.00000
348 0.5857 -0.00000
349 0.7846 -0.00000
350 0.8418 -0.00000
351 1.0219 -0.00000
352 1.1524 -0.00000
353 1.6049 -0.00000
354 1.6202 -0.00000
355 1.7695 -0.00000
356 1.7940 -0.00000
357 1.8449 -0.00000
358 1.9094 -0.00000
359 1.9263 -0.00000
360 2.1122 -0.00000
361 2.1735 -0.00000
362 2.6813 -0.00000
363 2.9185 -0.00000
364 3.0146 -0.00000
365 3.0255 -0.00000
366 3.0792 -0.00000
367 3.1671 -0.00000
368 3.1914 -0.00000
369 3.2241 -0.00000
370 3.3034 -0.00000
371 3.3152 -0.00000
372 3.3560 -0.00000
373 3.3813 -0.00000
374 3.4758 -0.00000
375 3.5451 -0.00000
376 3.5495 -0.00000
377 3.5870 -0.00000
378 3.6115 -0.00000
379 3.6865 -0.00000
380 3.7761 -0.00000
381 3.8137 -0.00000
382 3.9902 -0.00000
383 4.0721 -0.00000
384 4.1678 -0.00000
385 4.3957 -0.00000
386 4.5645 -0.00000
387 4.5999 -0.00000
388 4.6296 -0.00000
389 4.6529 -0.00000
390 4.6682 -0.00000
391 4.7225 -0.00000
392 4.7591 -0.00000
393 4.7968 -0.00000
394 4.8201 -0.00000
395 4.8665 -0.00000
396 4.9362 0.00000
397 4.9553 0.00000
398 4.9835 0.00000
399 5.0060 0.00000
400 5.0273 0.00000
401 5.0409 0.00000
402 5.0875 0.00000
403 5.1036 0.00000
404 5.1346 0.00000
405 5.2193 0.00000
406 5.2410 0.00000
407 5.3643 0.00000
408 5.4126 0.00000
409 5.4604 0.00000
410 5.5275 0.00000
411 5.6004 0.00000
412 5.6616 0.00000
413 5.7009 0.00000
414 5.7972 0.00000
415 5.8731 0.00000
416 5.9394 0.00000
417 5.9818 0.00000
418 6.0792 0.00000
419 6.1460 0.00000
420 6.1681 0.00000
421 6.2108 0.00000
422 6.2740 0.00000
423 6.3232 0.00000
424 6.3560 0.00000
425 6.3636 0.00000
426 6.4289 0.00000
427 6.5091 0.00000
428 6.5578 0.00000
429 6.5919 0.00000
430 6.6680 0.00000
431 6.7006 0.00000
432 6.7152 0.00000
433 6.7282 0.00000
434 6.7762 0.00000
435 6.7894 0.00000
436 6.8485 0.00000
437 6.8804 0.00000
438 6.9132 0.00000
439 6.9317 0.00000
440 6.9948 0.00000
441 7.0000 0.00000
442 7.0314 0.00000
443 7.0759 0.00000
444 7.1318 0.00000
445 7.1406 0.00000
446 7.1737 0.00000
447 7.1920 0.00000
448 7.2221 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.028 -0.312 -0.105 -0.003 -0.070
-4.358 2.233 0.286 0.050 0.239 0.067 0.002 0.045
-0.452 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035
-0.028 0.050 -0.201 1.398 0.207 -0.039 0.119 0.027
-0.312 0.239 0.248 0.207 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3736.88620 112.70717 -2963.90519 -198.31368 2268.85445 1116.80823
Hartree 6042.93934 9690.40663 6537.59198 -319.06466 1159.85812 203.94952
E(xc) -2772.34340 -2774.41788 -2772.15677 0.97884 5.80651 4.89236
Local -10934.52247-18526.59682-12262.67836 543.96862 -3357.06211 -1241.35621
n-local -1260.10152 -1258.58638 -1257.78151 -8.15785 0.00021 -5.23065
augment 137.09644 139.35028 140.82547 -0.36488 2.26463 0.26426
Kinetic 11608.03917 11704.49790 11663.10320 -16.83598 -81.16855 -74.90147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9642541 -16.8247100 -19.1867883 2.2104116 -1.4467415 4.4260296
in kB -13.0203700 -10.9728091 -12.5133191 1.4415954 -0.9435419 2.8865863
external PRESSURE = -12.1688327 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+02 -.130E+02 -.765E+02 0.517E+02 0.141E+02 0.788E+02 -.354E+01 -.113E+01 -.225E+01 -.365E-03 0.272E-03 0.644E-03
-.557E+02 0.705E+02 -.960E+02 0.562E+02 -.711E+02 0.966E+02 -.514E+00 0.660E+00 -.585E+00 -.946E-03 -.483E-03 0.464E-03
-.521E+02 -.252E+02 -.188E+02 0.527E+02 0.263E+02 0.186E+02 -.604E+00 -.105E+01 0.205E+00 0.146E-03 -.584E-03 -.202E-03
-.291E+02 -.316E+01 -.336E+01 0.326E+02 0.399E+01 0.600E+01 -.355E+01 -.840E+00 -.264E+01 0.432E-03 -.110E-05 -.842E-03
-.550E+02 -.763E+02 -.415E+01 0.551E+02 0.797E+02 0.248E+01 -.166E+00 -.339E+01 0.168E+01 0.110E-03 -.132E-02 -.201E-03
-.600E+02 -.782E+01 0.270E+01 0.595E+02 0.831E+01 -.384E+01 0.531E+00 -.482E+00 0.114E+01 -.163E-03 -.235E-03 0.104E-03
-.402E+02 0.109E+03 -.430E+02 0.398E+02 -.111E+03 0.428E+02 0.452E+00 0.108E+01 0.277E+00 -.726E-03 -.197E-04 0.792E-03
-.359E+02 0.149E+03 -.125E+03 0.357E+02 -.152E+03 0.126E+03 0.258E+00 0.294E+01 -.119E+01 -.132E-02 0.443E-03 0.105E-02
-.103E+02 0.699E+02 0.266E+02 0.775E+01 -.707E+02 -.300E+02 0.252E+01 0.797E+00 0.347E+01 -.165E-02 0.958E-03 0.150E-02
-.451E+02 0.226E+02 0.222E+02 0.422E+02 -.246E+02 -.250E+02 0.288E+01 0.195E+01 0.286E+01 -.972E-03 0.158E-03 0.118E-02
-.336E+02 0.228E+02 0.812E+01 0.349E+02 -.203E+02 -.256E+01 -.132E+01 -.252E+01 -.554E+01 -.112E-02 0.174E-02 0.900E-04
-.980E+02 -.437E+02 0.117E+03 0.995E+02 0.443E+02 -.118E+03 -.152E+01 -.682E+00 0.128E+01 -.131E-02 0.925E-03 0.385E-04
-.620E+02 -.900E+02 0.925E+02 0.639E+02 0.915E+02 -.931E+02 -.196E+01 -.145E+01 0.604E+00 -.141E-03 0.678E-03 -.103E-02
0.358E+02 -.349E+01 0.101E+03 -.359E+02 0.251E+00 -.108E+03 0.126E+00 0.324E+01 0.674E+01 -.110E-02 0.975E-03 -.158E-02
0.147E+03 0.608E+02 -.552E+01 -.148E+03 -.614E+02 0.658E+01 0.135E+01 0.616E+00 -.105E+01 -.103E-02 0.212E-02 -.142E-02
0.129E+03 0.997E+02 0.390E+01 -.130E+03 -.101E+03 -.388E+01 0.147E+01 0.906E+00 -.187E-01 -.113E-02 0.280E-02 -.668E-03
-.134E+02 -.725E+02 0.712E+02 0.170E+02 0.791E+02 -.695E+02 -.362E+01 -.655E+01 -.171E+01 0.326E-03 0.226E-02 -.637E-03
-.104E+03 0.100E+02 0.628E+02 0.106E+03 -.116E+02 -.631E+02 -.194E+01 0.161E+01 0.266E+00 -.752E-03 0.183E-02 -.229E-03
-.140E+03 -.165E+02 0.233E+02 0.143E+03 0.160E+02 -.236E+02 -.226E+01 0.414E+00 0.322E+00 -.163E-03 0.294E-03 0.888E-03
-.260E+02 -.255E+01 0.364E+02 0.235E+02 -.282E+01 -.396E+02 0.253E+01 0.535E+01 0.315E+01 -.505E-03 0.264E-03 0.757E-04
0.630E+02 -.841E+02 0.125E+02 -.644E+02 0.850E+02 -.118E+02 0.144E+01 -.821E+00 -.726E+00 -.312E-03 0.220E-03 -.129E-03
0.924E+02 -.606E+02 0.642E+02 -.943E+02 0.607E+02 -.643E+02 0.200E+01 -.488E-01 0.541E-01 0.108E-02 0.181E-02 -.785E-03
-.346E+02 -.164E+02 -.263E+02 0.355E+02 0.199E+02 0.286E+02 -.930E+00 -.353E+01 -.233E+01 -.487E-03 0.551E-03 0.153E-02
-.429E+02 0.292E+02 -.468E+02 0.438E+02 -.292E+02 0.477E+02 -.955E+00 -.350E-01 -.914E+00 -.134E-02 0.338E-03 0.829E-03
0.352E+02 -.469E+02 -.113E+02 -.357E+02 0.480E+02 0.116E+02 0.465E+00 -.110E+01 -.339E+00 0.192E-03 -.912E-04 0.284E-03
-.288E+02 -.312E+02 -.227E+02 0.304E+02 0.341E+02 0.256E+02 -.157E+01 -.296E+01 -.295E+01 -.601E-03 -.452E-03 0.962E-03
0.107E+03 -.650E+02 -.269E+01 -.109E+03 0.668E+02 0.141E+01 0.231E+01 -.180E+01 0.127E+01 0.204E-02 0.498E-03 -.181E-02
0.989E+02 -.196E+02 -.288E+02 -.998E+02 0.196E+02 0.280E+02 0.897E+00 0.564E-02 0.760E+00 0.241E-02 0.769E-03 -.208E-02
0.293E+02 0.530E+02 -.657E+02 -.289E+02 -.543E+02 0.656E+02 -.385E+00 0.125E+01 0.118E+00 0.151E-02 0.268E-03 -.437E-03
-.474E+02 0.839E+02 -.775E+02 0.498E+02 -.861E+02 0.792E+02 -.247E+01 0.215E+01 -.167E+01 -.312E-03 0.271E-03 0.153E-02
0.831E+02 0.261E+02 -.409E+02 -.851E+02 -.291E+02 0.384E+02 0.205E+01 0.299E+01 0.247E+01 0.174E-02 -.335E-03 -.137E-02
0.660E+02 0.178E+02 -.495E+02 -.673E+02 -.215E+02 0.478E+02 0.129E+01 0.373E+01 0.173E+01 0.239E-02 0.365E-03 -.380E-02
0.791E+02 -.559E+02 -.583E+02 -.749E+02 0.614E+02 0.592E+02 -.418E+01 -.549E+01 -.866E+00 0.252E-02 -.141E-02 -.196E-02
0.270E+02 0.598E+02 -.142E+03 -.266E+02 -.611E+02 0.145E+03 -.405E+00 0.133E+01 -.251E+01 0.194E-03 0.416E-04 -.152E-02
-.399E+02 0.547E+02 -.126E+03 0.409E+02 -.552E+02 0.127E+03 -.107E+01 0.469E+00 -.148E+01 0.680E-03 0.347E-03 -.237E-03
0.712E+02 0.120E+02 -.266E+01 -.766E+02 -.167E+02 0.242E+01 0.540E+01 0.468E+01 0.239E+00 0.156E-02 -.520E-03 -.146E-02
0.116E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.800E+02 0.629E+00 -.259E+01 0.215E+01 0.321E-02 -.185E-02 -.264E-02
0.135E+03 -.807E+02 0.662E+02 -.136E+03 0.817E+02 -.682E+02 0.108E+01 -.961E+00 0.206E+01 0.380E-02 -.253E-02 -.343E-02
-.421E+02 -.876E+01 -.550E+02 0.438E+02 0.110E+02 0.614E+02 -.169E+01 -.223E+01 -.641E+01 -.103E-03 -.533E-03 0.274E-03
-.163E+03 0.311E+01 0.263E+01 0.165E+03 -.374E+01 -.377E+01 -.203E+01 0.642E+00 0.115E+01 -.493E-03 -.207E-02 0.391E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.245E+02 -.218E+01 0.383E+00 -.120E+00 0.205E-03 -.169E-02 0.428E-03
-.769E+02 -.297E+02 0.197E+02 0.762E+02 0.287E+02 -.262E+02 0.696E+00 0.986E+00 0.649E+01 0.111E-03 -.594E-03 0.368E-04
0.806E+02 -.509E+02 -.401E+02 -.820E+02 0.514E+02 0.408E+02 0.140E+01 -.494E+00 -.646E+00 0.802E-03 -.285E-03 -.109E-02
0.130E+03 -.104E+02 -.154E+02 -.132E+03 0.106E+02 0.151E+02 0.214E+01 -.249E+00 0.307E+00 0.139E-02 -.460E-03 0.191E-03
-.293E+02 -.803E+01 -.352E+02 0.291E+02 0.100E+02 0.391E+02 0.241E+00 -.198E+01 -.389E+01 -.328E-03 0.358E-03 0.472E-03
0.485E+02 0.301E+02 0.858E+01 -.494E+02 -.304E+02 -.759E+01 0.838E+00 0.291E+00 -.985E+00 0.163E-02 -.116E-02 -.104E-03
-.523E+02 -.605E+02 0.583E+02 0.529E+02 0.615E+02 -.578E+02 -.625E+00 -.962E+00 -.471E+00 0.187E-02 -.217E-02 0.454E-03
-.405E+02 -.480E+02 0.123E+02 0.398E+02 0.487E+02 -.820E+01 0.744E+00 -.691E+00 -.409E+01 0.113E-02 -.170E-02 0.234E-03
-.103E+03 -.786E+02 0.989E+02 0.105E+03 0.805E+02 -.990E+02 -.243E+01 -.185E+01 0.123E+00 0.208E-02 -.215E-02 0.104E-03
-.198E+02 -.178E+02 0.920E+02 0.206E+02 0.177E+02 -.926E+02 -.782E+00 0.721E-01 0.627E+00 -.224E-03 -.151E-02 0.108E-03
0.114E+03 0.453E+02 0.794E+02 -.115E+03 -.460E+02 -.797E+02 0.901E+00 0.701E+00 0.302E+00 0.909E-03 -.211E-03 0.255E-03
0.139E+03 0.834E+02 0.270E+02 -.141E+03 -.857E+02 -.268E+02 0.257E+01 0.224E+01 -.258E+00 0.758E-03 -.957E-03 0.976E-03
0.746E+02 0.295E+02 0.625E+02 -.734E+02 -.307E+02 -.661E+02 -.122E+01 0.117E+01 0.358E+01 0.384E-03 0.276E-03 -.647E-03
-.181E+02 -.451E+02 0.123E+02 0.172E+02 0.485E+02 -.168E+02 0.986E+00 -.339E+01 0.452E+01 -.897E-03 -.689E-03 -.598E-03
0.375E+02 -.163E+02 -.691E+02 -.392E+02 0.181E+02 0.748E+02 0.170E+01 -.175E+01 -.571E+01 -.317E-03 0.423E-03 0.117E-03
0.161E+03 0.213E+02 0.521E+01 -.163E+03 -.220E+02 -.674E+01 0.243E+01 0.740E+00 0.152E+01 -.887E-03 0.752E-03 -.203E-03
0.157E+03 0.158E+02 -.276E+02 -.159E+03 -.164E+02 0.274E+02 0.156E+01 0.614E+00 0.249E+00 -.719E-03 0.158E-02 -.116E-02
-.151E+02 -.380E+02 -.258E+02 0.168E+02 0.362E+02 0.186E+02 -.176E+01 0.180E+01 0.729E+01 -.372E-03 0.877E-03 -.202E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.712E+00 -.887E+00 -.157E-02 0.578E-03 -.102E-02
-.145E+03 -.395E+02 -.997E+02 0.147E+03 0.392E+02 0.100E+03 -.228E+01 0.277E+00 -.350E+00 -.133E-02 -.148E-04 0.616E-03
0.296E+01 -.251E+02 -.156E+02 -.898E+01 0.286E+02 0.181E+02 0.602E+01 -.343E+01 -.244E+01 -.129E-02 0.713E-03 0.239E-03
0.372E+02 -.370E+02 0.105E+03 -.377E+02 0.376E+02 -.107E+03 0.463E+00 -.543E+00 0.260E+01 -.106E-02 -.184E-03 0.138E-03
0.973E+02 -.621E+02 0.128E+03 -.982E+02 0.630E+02 -.129E+03 0.890E+00 -.928E+00 0.110E+01 -.758E-03 0.405E-03 0.425E-03
0.311E+02 0.405E+02 0.476E+02 -.274E+02 -.444E+02 -.507E+02 -.365E+01 0.387E+01 0.304E+01 0.371E-03 0.676E-03 -.939E-03
-.170E+02 0.505E+02 -.115E+03 0.169E+02 -.503E+02 0.116E+03 0.318E-01 -.201E+00 -.924E+00 -.204E-03 0.109E-02 -.735E-03
-.760E+02 0.543E+02 -.953E+02 0.770E+02 -.551E+02 0.965E+02 -.975E+00 0.788E+00 -.113E+01 -.844E-03 0.113E-02 -.149E-02
0.565E+02 -.153E+01 0.400E+02 -.582E+02 0.421E+01 -.372E+02 0.169E+01 -.270E+01 -.282E+01 0.189E-03 0.807E-04 0.876E-03
0.828E+02 0.517E+02 0.435E+02 -.839E+02 -.522E+02 -.431E+02 0.111E+01 0.550E+00 -.412E+00 -.600E-04 -.904E-03 0.199E-03
-.302E+02 -.227E+02 0.196E+02 0.303E+02 0.236E+02 -.189E+02 -.156E+00 -.954E+00 -.679E+00 0.456E-03 -.635E-03 0.366E-03
0.394E+02 -.101E+02 0.202E+02 -.418E+02 0.118E+02 -.171E+02 0.245E+01 -.176E+01 -.307E+01 0.479E-03 -.660E-03 0.157E-02
-.117E+03 -.448E+02 -.478E+01 0.120E+03 0.470E+02 0.471E+01 -.265E+01 -.212E+01 0.625E-01 -.522E-03 -.435E-03 -.872E-03
-.795E+02 0.189E+02 -.190E+02 0.806E+02 -.186E+02 0.186E+02 -.108E+01 -.264E+00 0.358E+00 -.134E-02 -.205E-03 -.104E-02
0.581E+02 0.927E+02 0.465E+00 -.587E+02 -.935E+02 -.120E+01 0.567E+00 0.760E+00 0.738E+00 -.190E-02 0.163E-03 -.516E-03
0.139E+03 0.972E+02 0.389E+02 -.142E+03 -.990E+02 -.391E+02 0.239E+01 0.178E+01 0.198E+00 -.135E-02 -.672E-03 0.146E-03
-.730E+01 0.752E+02 0.302E+01 0.977E+01 -.775E+02 -.571E+01 -.246E+01 0.224E+01 0.270E+01 -.536E-03 0.176E-04 -.118E-02
-.530E+02 0.453E+02 -.432E+02 0.542E+02 -.483E+02 0.402E+02 -.120E+01 0.288E+01 0.293E+01 -.666E-03 0.667E-03 -.154E-02
-.187E+02 0.114E+01 -.748E+02 0.157E+02 0.419E+01 0.769E+02 0.298E+01 -.532E+01 -.210E+01 -.119E-02 -.323E-03 -.917E-03
0.768E+02 0.657E+02 0.534E+02 -.786E+02 -.673E+02 -.549E+02 0.176E+01 0.161E+01 0.147E+01 -.182E-02 -.240E-03 -.199E-02
0.718E+02 0.628E+02 0.152E+02 -.738E+02 -.636E+02 -.155E+02 0.209E+01 0.818E+00 0.331E+00 -.110E-02 -.488E-03 -.182E-02
-.749E+02 0.333E+02 -.639E+02 0.782E+02 -.399E+02 0.625E+02 -.329E+01 0.657E+01 0.136E+01 -.779E-03 -.642E-03 -.647E-03
-.144E+03 -.662E+02 -.144E+03 0.146E+03 0.673E+02 0.145E+03 -.170E+01 -.119E+01 -.876E+00 -.250E-02 -.906E-03 -.104E-02
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.149E+03 -.256E+01 -.122E+00 -.147E+01 -.192E-02 -.201E-03 -.120E-02
-.473E+02 -.554E+02 0.337E+02 0.443E+02 0.553E+02 -.377E+02 0.298E+01 0.980E-01 0.390E+01 0.236E-02 -.354E-02 -.194E-02
0.867E+00 -.713E+02 -.456E+02 -.193E+00 0.725E+02 0.475E+02 -.690E+00 -.123E+01 -.199E+01 0.836E-03 -.197E-03 -.968E-03
0.118E+03 0.231E+01 0.136E+02 -.120E+03 -.342E+01 -.128E+02 0.203E+01 0.111E+01 -.757E+00 0.170E-03 -.103E-02 -.465E-03
-.214E+02 0.867E+01 0.831E+02 0.251E+02 -.122E+02 -.795E+02 -.368E+01 0.349E+01 -.363E+01 0.672E-03 -.701E-03 -.992E-03
-.843E+02 -.705E+02 0.156E+03 0.858E+02 0.711E+02 -.158E+03 -.161E+01 -.607E+00 0.142E+01 0.210E-02 -.209E-02 -.757E-03
-.136E+03 -.558E+02 0.694E+02 0.139E+03 0.556E+02 -.695E+02 -.317E+01 0.166E+00 0.137E+00 0.127E-02 -.322E-02 -.394E-02
0.409E+02 -.238E+02 0.555E+02 -.415E+02 0.282E+02 -.580E+02 0.587E+00 -.440E+01 0.250E+01 0.141E-02 0.219E-02 0.125E-02
0.986E+01 -.262E+02 -.197E+02 -.106E+02 0.277E+02 0.196E+02 0.702E+00 -.151E+01 0.480E-01 0.888E-03 0.157E-03 0.593E-03
-.761E+02 0.742E+01 0.111E+03 0.761E+02 -.654E+01 -.112E+03 -.665E-01 -.885E+00 0.139E+01 -.718E-03 -.406E-05 0.496E-03
-.158E+02 -.258E+02 0.957E+02 0.135E+02 0.298E+02 -.973E+02 0.233E+01 -.401E+01 0.157E+01 -.545E-04 -.115E-03 -.754E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.890E+00 0.595E+00 0.296E+01 -.158E-02 -.567E-03 0.219E-03
-.104E+03 0.534E+02 0.797E+02 0.105E+03 -.541E+02 -.804E+02 -.513E+00 0.736E+00 0.714E+00 -.135E-02 -.153E-03 -.102E-03
-.438E+02 -.332E+01 -.803E+02 0.440E+02 0.300E+01 0.812E+02 -.193E+00 0.322E+00 -.828E+00 -.155E-02 0.188E-03 0.648E-03
0.245E+02 -.377E+02 -.136E+03 -.261E+02 0.386E+02 0.138E+03 0.161E+01 -.878E+00 -.266E+01 -.780E-03 0.683E-03 0.874E-03
-.175E+02 0.204E+02 -.453E+02 0.197E+02 -.240E+02 0.465E+02 -.224E+01 0.361E+01 -.111E+01 -.146E-02 -.118E-02 -.400E-03
-.275E+02 0.707E+02 0.362E+02 0.300E+02 -.738E+02 -.339E+02 -.252E+01 0.305E+01 -.235E+01 -.525E-03 -.297E-04 0.603E-03
0.401E+02 -.335E+02 0.617E+02 -.432E+02 0.384E+02 -.641E+02 0.315E+01 -.490E+01 0.233E+01 -.132E-02 -.212E-03 0.648E-03
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.595E+00 0.163E+01 0.110E+01 -.436E-04 0.201E-03 0.179E-02
0.833E+02 0.479E+02 0.161E+03 -.842E+02 -.488E+02 -.163E+03 0.990E+00 0.847E+00 0.172E+01 0.655E-03 0.924E-03 0.105E-02
0.182E+02 0.143E+02 0.304E+02 -.139E+02 -.198E+02 -.291E+02 -.432E+01 0.551E+01 -.133E+01 0.512E-03 0.398E-03 -.686E-04
-.914E+01 -.110E+03 -.659E+02 0.945E+01 0.112E+03 0.671E+02 -.300E+00 -.190E+01 -.126E+01 0.845E-05 0.125E-03 -.425E-03
-.454E+02 -.960E+02 -.717E+02 0.463E+02 0.966E+02 0.731E+02 -.914E+00 -.692E+00 -.135E+01 -.549E-03 -.221E-03 0.738E-03
0.632E+02 -.349E+01 0.326E+02 -.673E+02 0.542E+01 -.390E+02 0.406E+01 -.192E+01 0.648E+01 0.397E-04 0.227E-03 0.833E-03
0.113E+03 -.477E+02 -.869E+02 -.115E+03 0.487E+02 0.888E+02 0.187E+01 -.991E+00 -.190E+01 0.162E-02 0.469E-03 0.127E-02
0.109E+03 -.737E+02 -.420E+02 -.110E+03 0.744E+02 0.417E+02 0.986E+00 -.696E+00 0.332E+00 0.138E-02 -.675E-04 0.125E-02
0.459E+02 -.437E+02 0.305E+02 -.472E+02 0.446E+02 -.323E+02 0.128E+01 -.835E+00 0.175E+01 -.243E-04 -.158E-02 0.171E-02
-.273E+02 0.443E+02 0.590E+02 0.270E+02 -.441E+02 -.601E+02 0.313E+00 -.216E+00 0.109E+01 -.585E-03 -.196E-02 0.162E-02
-.616E+02 0.712E+02 0.543E+02 0.627E+02 -.716E+02 -.555E+02 -.107E+01 0.451E+00 0.124E+01 -.408E-03 -.114E-02 0.300E-05
0.109E+03 0.544E+01 0.636E+02 -.114E+03 -.525E+01 -.650E+02 0.497E+01 -.199E+00 0.148E+01 -.257E-03 -.155E-02 0.304E-02
-.131E+03 0.353E+02 -.863E+01 0.139E+03 -.365E+02 0.755E+01 -.829E+01 0.117E+01 0.108E+01 -.253E-02 0.148E-02 0.210E-02
-.405E+02 0.383E+02 0.496E+02 0.422E+02 -.399E+02 -.526E+02 -.175E+01 0.159E+01 0.303E+01 -.233E-02 0.172E-02 0.459E-03
0.827E+02 -.717E+02 -.120E+03 -.837E+02 0.742E+02 0.125E+03 0.107E+01 -.245E+01 -.471E+01 0.448E-02 0.309E-03 -.389E-02
-.969E+02 -.139E+02 0.724E+02 0.100E+03 0.129E+02 -.747E+02 -.354E+01 0.107E+01 0.231E+01 0.132E-02 0.129E-03 0.441E-03
0.708E+02 0.130E+01 -.744E+02 -.692E+02 -.272E+01 0.765E+02 -.161E+01 0.142E+01 -.200E+01 0.217E-03 0.100E-03 -.151E-02
0.312E+02 0.620E+02 0.117E+03 -.330E+02 -.638E+02 -.120E+03 0.170E+01 0.171E+01 0.356E+01 0.217E-02 -.552E-03 0.855E-03
-.179E+00 0.223E+02 -.136E+03 0.539E+00 -.228E+02 0.141E+03 -.371E+00 0.523E+00 -.541E+01 -.324E-02 -.383E-03 -.263E-02
0.905E+01 0.883E+02 0.827E+02 -.119E+02 -.950E+02 -.850E+02 0.282E+01 0.669E+01 0.229E+01 0.634E-03 -.667E-03 0.803E-03
0.652E+02 -.289E+02 0.680E+02 -.662E+02 0.295E+02 -.697E+02 0.104E+01 -.646E+00 0.178E+01 -.318E-02 -.675E-03 0.159E-02
0.134E+03 0.934E+01 0.202E+02 -.158E+03 -.246E+02 0.987E+01 0.245E+02 0.152E+02 -.301E+02 0.820E-03 0.743E-02 -.406E-02
0.649E+02 0.174E+03 -.169E+03 -.846E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 0.134E-02 -.380E-03 0.350E-02
0.705E+02 -.186E+03 0.238E+03 -.807E+02 0.227E+03 -.274E+03 0.102E+02 -.413E+02 0.350E+02 0.450E-02 -.718E-02 -.114E-02
-.279E+02 0.286E+03 -.142E+03 0.369E+02 -.329E+03 0.176E+03 -.898E+01 0.433E+02 -.345E+02 -.524E-02 0.390E-02 0.113E-01
-.169E+03 -.277E+03 0.217E+02 0.183E+03 0.331E+03 -.292E+02 -.139E+02 -.534E+02 0.745E+01 -.271E-02 0.276E-02 0.430E-02
-.644E+02 -.241E+02 0.106E+03 0.846E+02 0.363E+02 -.144E+03 -.202E+02 -.122E+02 0.375E+02 0.532E-03 -.108E-02 0.875E-03
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.306E-02 0.473E-02 0.557E-02
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.809E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 -.782E-02 0.266E-02 0.719E-03
-.116E+03 0.833E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 0.210E-02 0.115E-02 -.431E-02
0.182E+03 -.205E+03 -.979E+02 -.214E+03 0.249E+03 0.886E+02 0.326E+02 -.443E+02 0.924E+01 0.126E-01 -.356E-03 -.133E-01
-.156E+03 -.251E+02 -.143E+03 0.187E+03 0.174E+02 0.170E+03 -.312E+02 0.767E+01 -.278E+02 -.614E-02 0.286E-02 -.276E-02
-.208E+02 0.216E+03 0.110E+02 -.612E+01 -.262E+03 -.211E+02 0.269E+02 0.459E+02 0.101E+02 -.517E-02 0.583E-02 -.210E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.227E+02 0.415E-02 -.410E-02 -.268E-03
0.347E+03 0.131E+03 0.886E+01 -.397E+03 -.151E+03 0.767E+00 0.501E+02 0.200E+02 -.963E+01 -.106E-02 0.716E-03 -.239E-02
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.316E+02 -.352E+01 -.408E+02 0.784E-02 -.132E-01 -.127E-01
-.212E+03 -.569E+02 -.194E+03 0.233E+03 0.831E+02 0.219E+03 -.209E+02 -.262E+02 -.251E+02 -.744E-03 -.532E-02 -.982E-03
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.276E+03 -.170E+03 0.334E+02 0.444E+02 0.133E+02 -.236E-02 -.889E-02 0.447E-05
-.112E+03 -.670E+02 0.193E+03 0.156E+03 0.923E+02 -.213E+03 -.441E+02 -.253E+02 0.197E+02 0.745E-02 0.758E-03 0.793E-02
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.656E+01 0.505E+02 0.188E+02 -.925E+01 -.676E-02 -.217E-02 -.122E-02
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.158E+02 -.535E-02 -.410E-03 -.944E-02
0.113E+03 -.967E+02 -.957E+02 -.121E+03 0.124E+03 0.129E+03 0.838E+01 -.276E+02 -.331E+02 0.510E-02 0.722E-04 0.173E-03
0.220E+03 0.544E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.255E+02 0.105E+02 -.454E+02 0.920E-02 0.126E-01 0.634E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.249E-02 0.297E-02 -.664E-03
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.801E-02 -.197E-02 0.363E-02
-.122E+02 0.816E+02 0.273E+03 0.194E+02 -.809E+02 -.329E+03 -.719E+01 -.639E+00 0.558E+02 -.247E-03 0.378E-02 -.213E-02
-.107E+02 -.424E+02 0.245E+01 0.109E+02 0.480E+02 -.473E+01 -.220E+00 -.555E+01 0.228E+01 0.190E-04 0.275E-04 -.149E-03
-.439E+01 0.565E+02 -.476E+02 0.387E+01 -.619E+02 0.501E+02 0.522E+00 0.535E+01 -.245E+01 -.148E-03 0.222E-03 0.389E-03
-.425E+02 -.143E+02 0.544E+02 0.459E+02 0.158E+02 -.590E+02 -.339E+01 -.147E+01 0.456E+01 -.354E-03 0.641E-04 0.763E-04
-.246E+02 -.426E+02 0.189E+02 0.285E+02 0.470E+02 -.184E+02 -.385E+01 -.439E+01 -.451E+00 0.243E-04 -.962E-04 -.343E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 -.358E-04 0.455E-03 0.329E-05
0.566E+02 0.469E+02 -.293E+01 -.606E+02 -.512E+02 0.237E+01 0.395E+01 0.426E+01 0.566E+00 -.278E-03 0.348E-03 0.115E-04
-.351E+02 0.260E+02 0.196E+02 0.387E+02 -.304E+02 -.214E+02 -.360E+01 0.432E+01 0.181E+01 0.182E-03 0.353E-03 0.203E-05
-.641E+02 -.486E+01 -.121E+01 0.700E+02 0.505E+01 0.175E+01 -.585E+01 -.187E+00 -.539E+00 -.215E-03 0.356E-04 0.224E-03
0.292E+02 -.354E+02 -.114E+02 -.325E+02 0.396E+02 0.136E+02 0.335E+01 -.423E+01 -.226E+01 0.104E-03 0.110E-03 0.202E-04
0.442E+02 0.714E+00 0.176E+02 -.500E+02 -.152E+01 -.176E+02 0.579E+01 0.803E+00 0.224E-01 -.748E-04 0.475E-03 -.370E-04
0.400E+02 -.230E+02 0.236E+01 -.441E+02 0.264E+02 -.490E+01 0.415E+01 -.336E+01 0.254E+01 0.459E-03 0.156E-03 -.309E-03
-.239E+02 0.314E+02 -.249E+02 0.281E+02 -.347E+02 0.274E+02 -.427E+01 0.330E+01 -.251E+01 -.165E-03 0.127E-03 0.357E-03
-.236E+01 0.382E+02 -.615E+02 0.248E+01 -.427E+02 0.654E+02 -.113E+00 0.451E+01 -.397E+01 -.493E-04 0.160E-04 -.188E-03
-.432E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.407E+01 0.259E+00 -.415E+01 0.855E-06 0.145E-03 0.425E-04
0.325E+02 -.253E+02 0.334E+02 -.327E+02 0.300E+02 -.371E+02 0.263E+00 -.470E+01 0.370E+01 0.710E-03 -.263E-03 -.291E-03
0.408E+02 -.274E+02 0.350E+02 -.452E+02 0.280E+02 -.390E+02 0.438E+01 -.599E+00 0.392E+01 0.806E-03 -.385E-03 -.659E-03
-.562E+02 0.218E+01 0.158E+02 0.606E+02 -.356E+01 -.195E+02 -.433E+01 0.138E+01 0.371E+01 -.329E-03 -.343E-03 0.192E-03
-.713E+02 -.914E+01 -.118E+02 0.769E+02 0.933E+01 0.135E+02 -.561E+01 -.202E+00 -.166E+01 -.980E-04 -.298E-03 -.557E-04
0.456E+02 -.287E+02 -.236E+02 -.499E+02 0.302E+02 0.272E+02 0.431E+01 -.157E+01 -.358E+01 0.342E-04 0.519E-04 -.151E-03
0.753E+02 -.227E+01 0.939E+01 -.809E+02 0.190E+01 -.111E+02 0.560E+01 0.372E+00 0.167E+01 0.123E-03 -.499E-04 0.495E-04
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.469E+01 -.361E+01 0.261E+00 0.393E-03 -.308E-03 0.322E-04
0.488E+02 0.326E+02 -.588E+01 -.535E+02 -.362E+02 0.610E+01 0.470E+01 0.359E+01 -.221E+00 0.272E-03 0.107E-04 0.120E-03
0.658E+02 0.178E+02 0.129E+02 -.700E+02 -.200E+02 -.167E+02 0.416E+01 0.219E+01 0.377E+01 0.263E-03 0.158E-03 0.120E-03
0.657E+02 0.127E+02 -.855E+01 -.713E+02 -.129E+02 0.101E+02 0.558E+01 0.256E+00 -.154E+01 0.272E-04 0.210E-03 -.441E-03
-.622E+02 -.321E+02 -.497E+02 0.663E+02 0.338E+02 0.535E+02 -.401E+01 -.166E+01 -.386E+01 -.342E-03 0.160E-03 0.130E-03
-.712E+02 -.837E+01 -.316E+02 0.770E+02 0.812E+01 0.303E+02 -.576E+01 0.250E+00 0.131E+01 -.723E-04 -.106E-03 0.320E-03
0.117E+02 -.703E+01 0.423E+02 -.110E+02 0.733E+01 -.482E+02 -.748E+00 -.305E+00 0.588E+01 -.409E-03 -.287E-04 0.852E-04
0.485E+02 -.338E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.385E+01 -.281E+01 0.332E+01 -.124E-03 -.725E-04 0.312E-03
-.180E+01 0.147E+02 -.597E+02 0.134E+01 -.145E+02 0.654E+02 0.468E+00 -.217E+00 -.569E+01 -.220E-03 0.216E-03 -.161E-03
-.375E+02 0.288E+02 -.385E+02 0.415E+02 -.314E+02 0.416E+02 -.398E+01 0.265E+01 -.319E+01 -.979E-05 0.925E-04 -.155E-03
-.405E+02 -.253E+02 -.974E+01 0.452E+02 0.289E+02 0.985E+01 -.472E+01 -.360E+01 -.997E-01 0.160E-03 0.197E-03 -.665E-04
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.338E+01 0.122E+00 -.758E-05 -.246E-03 -.815E-04
0.413E+02 0.313E+02 0.386E+02 -.445E+02 -.357E+02 -.411E+02 0.321E+01 0.446E+01 0.243E+01 -.547E-04 0.222E-03 -.271E-03
0.479E+02 0.297E+02 0.114E+02 -.538E+02 -.298E+02 -.122E+02 0.588E+01 0.552E-01 0.837E+00 0.135E-03 -.342E-03 -.459E-03
-.455E+02 -.333E+02 -.478E+02 0.483E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.280E+01 -.403E-03 0.167E-03 0.577E-05
-.680E+02 -.701E+01 -.524E+02 0.738E+02 0.637E+01 0.540E+02 -.576E+01 0.643E+00 -.155E+01 -.262E-03 0.255E-05 -.193E-03
0.618E+01 -.262E+02 -.576E+02 -.787E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.517E+01 0.384E-04 0.143E-03 0.142E-04
0.734E+02 0.115E+02 -.114E+00 -.791E+02 -.123E+02 0.126E+01 0.573E+01 0.798E+00 -.115E+01 0.151E-03 -.108E-03 0.207E-04
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.706E+02 -.151E+01 -.250E+01 0.516E+01 0.147E-03 -.330E-03 0.214E-03
-.415E+02 -.184E+02 0.144E+02 0.473E+02 0.195E+02 -.154E+02 -.576E+01 -.109E+01 0.993E+00 -.150E-03 -.644E-03 -.734E-03
-.408E+02 0.216E+02 0.633E+02 0.431E+02 -.229E+02 -.686E+02 -.233E+01 0.134E+01 0.525E+01 -.280E-03 -.642E-04 -.217E-03
0.244E+02 -.178E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.241E+01 -.136E+01 -.521E+01 -.759E-04 0.196E-04 0.135E-03
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.549E+02 -.579E+02 0.630E-01 0.504E+01 0.300E+01 0.164E-03 -.944E-04 0.429E-03
0.380E+02 0.217E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.638E+00 0.463E+01 0.698E-04 0.151E-03 0.464E-04
-.239E+00 -.462E+02 -.371E+02 0.134E+00 0.513E+02 0.401E+02 0.105E+00 -.507E+01 -.294E+01 -.247E-04 -.136E-03 -.198E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.507E+00 -.477E+01 -.231E-03 -.742E-04 -.513E-04
0.380E+02 -.159E+02 -.447E+02 -.401E+02 0.173E+02 0.500E+02 0.207E+01 -.136E+01 -.535E+01 0.668E-03 -.530E-04 0.317E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.483E+01 -.310E+01 -.452E+00 0.287E-03 0.481E-04 0.604E-03
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.301E+02 -.221E+01 0.149E+01 0.508E+01 -.130E-03 -.260E-03 0.158E-03
-.401E+02 0.357E+02 0.210E+02 0.451E+02 -.386E+02 -.215E+02 -.496E+01 0.290E+01 0.484E+00 -.810E-04 -.124E-03 -.304E-04
0.561E+02 0.254E+01 0.316E+02 -.617E+02 -.438E+01 -.360E+02 0.558E+01 0.184E+01 0.432E+01 -.202E-03 -.270E-03 -.588E-05
0.990E+01 -.184E+02 0.178E+02 -.128E+02 0.202E+02 -.226E+02 0.292E+01 -.182E+01 0.485E+01 -.256E-03 -.163E-03 0.448E-04
-----------------------------------------------------------------------------------------------
0.895E+01 0.499E+01 0.607E+02 0.995E-13 -.384E-12 0.394E-12 -.897E+01 -.501E+01 -.606E+02 -.755E-02 -.741E-02 -.384E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67075 5.99091 11.87745 -0.005880 0.001294 -0.006511
0.30019 6.68762 12.47350 0.005780 0.004259 -0.000716
0.38838 7.96151 11.89406 0.001595 -0.002482 -0.003580
12.84728 8.07768 10.86359 -0.003149 -0.012308 0.000048
1.31362 8.90403 12.32619 0.008022 -0.003581 0.005514
2.12763 8.48723 13.37273 0.003302 0.003300 -0.000876
2.05302 7.20456 0.46340 0.000320 -0.003041 -0.000067
1.14306 6.25266 0.01983 0.002787 -0.004910 0.004431
2.90543 7.17377 1.67884 0.001164 -0.003347 0.010972
3.02357 9.31710 0.74163 -0.000778 0.002602 -0.001848
3.67130 9.06905 3.10769 0.013034 0.009351 0.009802
4.61009 10.08927 3.24763 -0.001322 -0.002445 0.003961
4.70059 10.80115 4.44516 -0.005736 -0.001149 0.003735
3.84493 10.47242 5.49488 0.002531 0.004727 -0.004229
2.91217 9.43517 5.36348 0.006698 0.015810 0.004758
2.82554 8.73468 4.17439 0.003682 0.005137 -0.000883
4.49055 12.27519 7.01544 0.014848 0.009074 0.001888
5.87907 12.37613 7.04960 0.000051 0.007976 0.000592
6.46236 0.03296 7.62620 -0.002546 -0.001920 -0.005859
5.65315 1.04157 8.15240 -0.004629 -0.011727 0.001025
4.26039 0.94653 8.07537 0.002528 0.011947 0.001744
3.68408 13.29738 7.50347 0.006352 0.006611 -0.001071
7.21312 2.06472 9.84520 -0.013213 0.004782 -0.006510
7.33347 3.43401 10.41692 -0.000874 -0.002722 0.002017
6.37315 4.24917 9.80994 -0.010205 0.002569 -0.009462
5.68041 3.45263 8.77412 0.003684 -0.002100 -0.003112
6.17288 5.58094 10.16127 -0.002020 -0.004567 -0.005431
7.05106 6.06262 11.12378 -0.001142 0.008979 0.000800
8.02993 5.25435 11.70769 -0.000020 0.002685 0.002060
8.19606 3.90924 11.39836 0.003863 0.004129 0.005514
8.88796 6.10624 12.55842 -0.011369 0.014865 -0.004605
7.24905 7.45600 11.60616 0.018232 -0.009492 0.003294
9.31309 8.56456 12.54881 0.004465 -0.001449 -0.004949
10.31558 8.50369 0.05212 0.002620 0.000063 0.003623
11.30866 9.47327 0.08321 0.004352 0.002767 0.000902
11.28210 10.52819 12.64544 -0.010913 -0.008669 -0.007393
10.24678 10.63494 11.71651 0.016560 0.002360 0.002898
9.26405 9.65182 11.66122 0.008400 0.001909 0.002298
12.64152 11.96727 0.42365 0.015357 0.006314 0.001554
0.44378 12.09874 0.79720 -0.008481 0.006308 0.018177
0.76476 12.49829 2.10067 -0.003495 -0.000509 0.005768
13.27365 12.79917 2.99487 -0.006162 -0.004179 -0.031950
11.93918 12.77577 2.56487 0.002847 0.003009 0.010038
11.61764 12.34647 1.29354 0.013082 0.004616 0.010278
12.61791 12.31972 5.28874 0.009452 0.006690 -0.008459
12.67722 13.03118 6.57062 -0.002972 -0.002871 0.002623
0.19649 0.47628 6.50618 0.013900 0.016323 0.000615
0.67762 0.52996 5.08047 -0.005562 -0.013387 0.003673
0.61829 1.16475 7.64129 -0.000719 -0.000842 -0.006125
13.38659 0.96140 8.79066 -0.001195 0.007029 0.012773
12.22125 0.20004 8.76622 0.000491 0.009264 -0.010056
11.85369 12.89142 7.67602 -0.012918 -0.005318 -0.005252
11.52308 0.31035 10.05910 -0.011398 -0.005731 -0.009033
0.04708 1.48955 10.20511 0.027430 0.013666 -0.011564
11.98556 1.47676 12.21805 -0.017913 -0.000451 0.016530
10.63426 1.48881 12.61344 0.009929 0.000288 -0.010196
10.26315 1.93453 0.41029 0.033706 0.002362 -0.007777
11.23168 2.40192 1.30009 -0.000799 0.001615 0.018039
12.57865 2.36662 0.93117 -0.003264 -0.009248 -0.019636
12.95683 1.89579 13.14696 -0.004256 0.002192 0.004761
9.83078 3.39122 3.06093 -0.008992 0.005998 -0.006908
8.87887 4.03312 2.26114 -0.002948 0.001383 -0.018617
7.81049 4.71203 2.85438 0.003926 -0.002451 -0.008795
7.68218 4.75441 4.24097 -0.003778 0.005070 0.003560
8.62900 4.09442 5.03748 -0.004603 0.005774 0.002825
9.69162 3.41301 4.45714 0.007582 -0.006154 0.001368
5.44391 5.37617 5.40474 -0.007050 -0.023477 -0.008275
5.16412 6.51637 6.35318 -0.002200 -0.009088 -0.010556
6.27323 7.37076 6.34816 -0.003266 0.009710 -0.002241
7.22165 6.88319 5.32389 0.010722 -0.002517 -0.013031
6.41491 8.45251 7.21430 0.006648 0.002636 -0.000733
5.34168 8.66051 8.06905 -0.001964 0.007814 0.010080
4.18828 7.87453 8.02576 -0.002456 -0.006621 -0.001681
4.06770 6.76955 7.17852 -0.016941 0.003942 0.008513
3.18308 8.49755 8.93505 0.004089 -0.001317 0.002757
5.13962 9.76024 9.04385 -0.001645 -0.021198 -0.014694
3.07525 10.78983 10.00939 -0.035053 0.011542 0.003283
1.71052 10.94136 9.73827 -0.001463 -0.014623 -0.003232
1.03593 12.10780 10.09017 0.010393 -0.006943 0.003206
1.73556 13.18923 10.63345 0.003508 -0.002878 0.006353
3.06658 12.99647 11.01911 0.000536 -0.012547 -0.002047
3.72942 11.80219 10.73390 -0.002843 -0.007771 -0.000878
1.49860 3.63904 10.04875 -0.027036 -0.002105 -0.019681
0.09647 3.06542 10.20565 -0.015125 -0.009885 -0.018289
12.63559 3.59324 9.21929 0.040965 0.004843 0.003210
13.03280 4.30909 8.14103 0.005530 -0.003020 -0.000337
0.90416 4.53140 7.86080 -0.019845 -0.008657 0.009755
1.86267 4.18376 8.74928 0.003272 -0.015591 0.007340
11.14386 5.87519 7.93306 -0.005428 0.005283 -0.004307
10.92817 6.99909 7.01567 -0.000978 -0.005120 0.009174
11.57245 6.71553 5.80266 0.001772 -0.004984 0.002512
12.36525 5.47351 5.98988 -0.009156 0.001259 0.010096
11.44212 7.54019 4.68737 0.004473 -0.005282 -0.001860
10.67939 8.68392 4.90218 0.005323 -0.000803 0.005941
10.15480 9.01364 6.15396 0.003296 -0.001809 0.011913
10.23720 8.17781 7.25570 0.001630 0.000609 0.003427
9.37540 10.26060 6.03022 -0.003359 0.004520 0.009040
10.14783 9.66959 3.92439 -0.006751 0.008108 -0.011961
8.65807 11.69562 4.14883 -0.005414 0.003279 -0.003929
7.86116 11.58161 3.00542 -0.005154 -0.003720 -0.005578
7.06497 12.65098 2.59372 -0.000067 -0.001417 -0.004682
7.06742 0.36801 3.33915 0.009413 0.002558 0.009318
7.90841 0.49566 4.45035 0.003964 0.000554 -0.000447
8.70401 12.90746 4.85053 -0.000634 -0.002764 0.001868
5.61449 1.72453 1.94539 -0.004446 0.008443 -0.005365
4.42580 2.45216 2.05424 0.008893 -0.001106 -0.005088
3.77993 2.86440 0.89148 0.002868 -0.000736 0.012851
4.30086 2.54473 13.10480 0.004133 -0.000099 0.001380
5.48650 1.81488 13.02016 -0.004268 -0.001686 -0.002891
6.16329 1.41141 0.69973 -0.008423 0.003140 0.012173
12.13109 6.88389 10.96099 -0.006185 -0.004468 -0.001243
3.40647 8.49200 1.83510 0.002819 0.002201 -0.002616
6.21389 2.15206 8.83974 -0.001182 0.003805 0.002052
8.45271 7.44463 12.35609 0.005556 0.003038 -0.000996
13.45378 13.01376 4.39340 -0.006770 -0.005837 0.010133
12.34735 1.05448 10.90355 -0.018194 -0.000653 0.013280
6.75657 5.63126 4.90024 -0.001367 -0.007728 -0.000688
3.78143 9.66667 9.47429 -0.014668 -0.005381 0.001386
12.11409 5.04276 7.33837 -0.009268 0.009771 -0.011306
9.35506 10.57823 4.66823 0.000950 -0.005614 0.007229
3.80914 11.10172 6.71463 -0.009208 -0.007114 0.000569
12.24600 4.86943 12.12448 -0.007374 -0.008400 -0.004434
12.60852 8.98290 10.07665 -0.010274 -0.004848 -0.006841
3.10536 6.24345 2.44476 0.002458 0.004187 0.008252
3.32977 10.49038 0.59962 0.004861 -0.001220 0.009903
12.31458 11.46924 12.64009 0.002900 0.005106 -0.014995
7.79759 1.04983 10.18233 0.006563 -0.004970 0.009762
4.81947 3.82972 7.99040 0.013542 -0.005110 0.005902
9.80745 5.74297 13.27409 0.008399 -0.000660 0.003065
6.54030 8.42874 11.39636 -0.013536 0.005277 -0.015931
10.98033 2.78063 2.61184 0.000529 -0.007112 -0.007994
12.00119 11.29107 5.04615 -0.006050 -0.005592 -0.003034
1.50874 1.26396 4.57809 0.003906 -0.001242 0.004233
10.41050 13.32256 10.30537 0.006006 0.001810 0.003094
2.26493 3.70592 11.01574 0.033421 -0.006581 0.016949
1.23039 1.00457 10.84627 -0.012074 0.006441 -0.009666
4.74732 4.42639 5.11170 0.007115 0.025393 0.014998
8.21944 7.44258 4.88969 -0.009623 -0.001455 0.007372
2.04563 8.09346 9.14747 0.003571 0.009057 0.000809
5.94996 10.60044 9.38762 0.011467 0.011588 -0.003876
6.23755 1.43833 3.14711 0.007393 0.002277 0.001379
10.59456 5.66833 9.01387 -0.002995 0.000529 0.002171
13.11412 4.91146 5.21050 0.003532 -0.006407 -0.002885
8.81616 10.87600 6.93478 -0.000695 -0.004888 -0.002550
10.29322 9.69245 2.71692 -0.002107 -0.002602 0.014777
1.35582 9.91106 11.91720 0.002521 -0.000377 -0.002239
1.04814 5.26615 0.47445 0.000260 0.003640 0.004724
5.24633 10.35577 2.40662 0.007073 0.003685 -0.005532
5.41481 11.61693 4.53995 0.000950 0.003630 -0.001121
2.23528 9.21921 6.19043 -0.004048 0.006622 0.004118
2.08230 7.94647 4.05953 -0.012236 -0.004607 0.004573
6.52110 11.56991 6.70199 0.007817 0.000487 0.002074
7.54609 0.08698 7.71496 0.000727 0.001691 0.004063
3.63789 1.72897 8.50213 -0.013573 0.005765 0.005274
2.60609 13.15725 7.49564 0.001734 -0.000542 0.000319
5.41126 6.20136 9.69113 0.006526 -0.002199 -0.001446
8.97381 3.29962 11.85832 0.001333 -0.002682 0.003173
10.33433 7.69323 0.77224 0.004384 -0.002300 0.009655
12.08307 9.42505 0.84748 -0.002799 0.007398 -0.005030
10.20545 11.48489 11.03805 0.006398 -0.001576 -0.004930
8.46218 9.74338 10.92967 0.003611 -0.004600 -0.007821
1.23943 11.83965 0.09923 0.011351 -0.004074 -0.001281
1.80780 12.53355 2.41677 0.001335 -0.005466 0.001570
11.14302 13.07045 3.24776 -0.005751 0.001282 0.001030
10.57798 12.27856 0.97694 -0.002371 0.001400 0.002288
1.48364 1.82552 7.61003 -0.002134 -0.005852 0.003628
10.98702 12.22866 7.70614 0.000142 -0.005332 -0.002495
9.87110 1.11279 11.93531 -0.015575 -0.002572 -0.011673
9.21497 1.89205 0.70296 -0.018678 0.002820 -0.000699
13.33437 2.68343 1.65165 0.002788 0.002024 -0.001620
0.47809 1.85527 12.89743 0.000278 0.001378 -0.001738
9.00761 4.07124 1.18237 -0.003154 -0.002267 0.011095
7.09192 5.24390 2.22912 -0.005016 0.004597 0.002196
8.53929 4.13950 6.12491 0.000373 0.004220 0.013869
10.44231 2.91095 5.07008 -0.006911 0.004356 -0.011278
7.28902 9.10401 7.22430 -0.010310 -0.003832 0.004118
3.17300 6.15078 7.15744 0.001775 0.001987 -0.000029
1.13891 10.13713 9.28220 -0.007067 0.003231 -0.006054
13.50445 12.12713 9.92904 0.000951 -0.001802 -0.001059
3.59178 0.32939 11.53597 0.005406 -0.000070 0.000889
4.76942 11.68786 11.02725 -0.001726 -0.004034 -0.004145
13.30443 3.36623 11.21552 0.008849 0.005698 0.001553
11.57936 3.42757 9.42637 -0.003574 -0.000259 0.000267
1.17409 5.01129 6.92067 0.009857 0.010128 -0.026937
2.91573 4.39583 8.56801 -0.001193 0.000564 -0.006546
11.87679 7.29225 3.71832 -0.004452 0.000408 0.002854
9.78486 8.42069 8.21785 0.003521 -0.001350 -0.006290
7.83824 10.64292 2.45248 0.002776 -0.005638 0.003363
6.40985 12.53410 1.73145 0.003831 0.000696 0.006453
7.89480 1.43338 5.00208 0.000645 0.001371 0.002720
9.33563 13.00415 5.73136 0.002094 -0.002365 0.003371
4.04165 2.69998 3.04438 -0.002018 0.005622 0.012984
2.86173 3.44836 0.97258 0.000353 -0.001193 0.001578
5.90359 1.54139 12.05089 -0.004017 -0.006438 -0.007102
7.10180 0.86458 0.61973 0.000755 -0.004478 -0.004817
11.34783 6.63090 10.34991 0.001883 -0.002860 0.002643
3.77887 2.86929 12.20685 -0.008900 0.002953 -0.008221
-----------------------------------------------------------------------------------
total drift: -0.026777 -0.020040 0.053662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6134172919 eV
energy without entropy= -1428.6621918442 energy(sigma->0) = -1428.62967548
d Force = 0.3037625E-04[-0.245E-04, 0.853E-04] d Energy = 0.7638664E-05 0.227E-04
d Force = 0.1274579E+01[ 0.127E+01, 0.127E+01] d Ewald = 0.1274579E+01 0.181E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2296754E-03 (-0.4358469E-02)
number of electron 691.9999989 magnetization
augmentation part 29.5077328 magnetization
free energy = -0.142861365213E+04 energy without entropy= -0.142866238652E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.8361258E-04 (-0.1031602E-03)
number of electron 691.9999989 magnetization
augmentation part 29.5077414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
0.8927
free energy = -0.142861373574E+04 energy without entropy= -0.142866249318E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7579976E-05 (-0.2363606E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5077414 magnetization
free energy = -0.142861372816E+04 energy without entropy= -0.142866246883E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1516 2 -55.2397 3 -55.2564 4 -57.1726 5 -55.1021
6 -55.3057 7 -55.3226 8 -55.2078 9 -57.2452 10 -57.2651
11 -55.3582 12 -54.4428 13 -54.3252 14 -55.8762 15 -54.3786
16 -54.4932 17 -55.6885 18 -54.2675 19 -54.3655 20 -55.4124
21 -54.4165 22 -54.2581 23 -57.4330 24 -55.5439 25 -55.5410
26 -57.4782 27 -55.4440 28 -55.5501 29 -55.5152 30 -55.3644
31 -57.4103 32 -57.4555 33 -55.3297 34 -54.1321 35 -54.0863
36 -55.4461 37 -53.8973 38 -54.1579 39 -55.5879 40 -54.1553
41 -54.3233 42 -55.2713 43 -54.2821 44 -54.1398 45 -57.3184
46 -55.3449 47 -55.4273 48 -57.3141 49 -55.2964 50 -55.4988
51 -55.2660 52 -55.2132 53 -56.9571 54 -57.5091 55 -55.3894
56 -54.2174 57 -54.3082 58 -55.7172 59 -54.1924 60 -54.2900
61 -55.9987 62 -54.4024 63 -54.5787 64 -55.4228 65 -54.6819
66 -54.5270 67 -57.2367 68 -55.4073 69 -55.4055 70 -57.2963
71 -55.2453 72 -55.3509 73 -55.3987 74 -55.3293 75 -57.3408
76 -57.1837 77 -55.3261 78 -54.1847 79 -54.2396 80 -55.7634
81 -54.1484 82 -54.2030 83 -56.4588 84 -55.0450 85 -55.0414
86 -56.0549 87 -55.1917 88 -54.6328 89 -57.8776 90 -55.6086
91 -55.6155 92 -57.7302 93 -55.4234 94 -55.4498 95 -55.4320
96 -55.4102 97 -57.3555 98 -57.3026 99 -55.4579 100 -54.5545
101 -54.4422 102 -55.8732 103 -54.3243 104 -54.5328 105 -55.4738
106 -53.8007 107 -53.8628 108 -53.6688 109 -53.9944 110 -54.0604
111 -70.2741 112 -70.6218 113 -70.9174 114 -70.8781 115 -70.7009
116 -70.5786 117 -70.6106 118 -70.7071 119 -71.1987 120 -70.8045
121 -77.2664 122 -75.8445 123 -75.8181 124 -75.9475 125 -76.0029
126 -76.8740 127 -76.1062 128 -76.1979 129 -76.1517 130 -76.1589
131 -77.3152 132 -76.0963 133 -75.9487 134 -75.5386 135 -75.7605
136 -77.1960 137 -75.8664 138 -76.0314 139 -76.0253 140 -75.8906
141 -77.1403 142 -76.6972 143 -76.4524 144 -76.0697 145 -75.9921
146 -37.9638 147 -38.1144 148 -37.6288 149 -37.6385 150 -37.7606
151 -37.7723 152 -37.4892 153 -37.5107 154 -37.7514 155 -37.6555
156 -38.4162 157 -38.2271 158 -37.2940 159 -37.4226 160 -36.9697
161 -37.2920 162 -37.3473 163 -37.4316 164 -37.5859 165 -37.4493
166 -38.2957 167 -38.1309 168 -37.2564 169 -37.7315 170 -37.4183
171 -37.4453 172 -37.6351 173 -37.7377 174 -38.0444 175 -37.8786
176 -38.1780 177 -38.2711 178 -37.2806 179 -37.6848 180 -37.3790
181 -37.2117 182 -37.8829 183 -38.1158 184 -38.1930 185 -37.7517
186 -38.3366 187 -38.3705 188 -37.7122 189 -37.7544 190 -37.6077
191 -37.8226 192 -36.8962 193 -37.0520 194 -37.3495 195 -37.5858
196 -39.8516 197 -36.8306
E-fermi : -0.4018 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9902 2.00000
2 -22.6716 2.00000
3 -22.6606 2.00000
4 -22.6276 2.00000
5 -22.6258 2.00000
6 -22.5793 2.00000
7 -22.5648 2.00000
8 -22.5359 2.00000
9 -22.4682 2.00000
10 -22.4456 2.00000
11 -22.4073 2.00000
12 -22.3988 2.00000
13 -22.3565 2.00000
14 -22.2959 2.00000
15 -22.2248 2.00000
16 -22.1064 2.00000
17 -22.0900 2.00000
18 -21.9805 2.00000
19 -21.9341 2.00000
20 -21.8954 2.00000
21 -21.8878 2.00000
22 -21.8717 2.00000
23 -21.8014 2.00000
24 -21.7414 2.00000
25 -21.4943 2.00000
26 -20.2766 2.00000
27 -19.9532 2.00000
28 -19.8911 2.00000
29 -19.8747 2.00000
30 -19.7750 2.00000
31 -19.7367 2.00000
32 -19.7350 2.00000
33 -19.7009 2.00000
34 -19.6559 2.00000
35 -19.3857 2.00000
36 -18.1638 2.00000
37 -18.1070 2.00000
38 -17.9757 2.00000
39 -17.9360 2.00000
40 -17.7563 2.00000
41 -17.2829 2.00000
42 -17.1367 2.00000
43 -17.1187 2.00000
44 -16.9780 2.00000
45 -16.9071 2.00000
46 -16.8488 2.00000
47 -16.7689 2.00000
48 -16.6931 2.00000
49 -16.5951 2.00000
50 -16.4086 2.00000
51 -16.0225 2.00000
52 -15.9582 2.00000
53 -15.8647 2.00000
54 -15.7566 2.00000
55 -15.6252 2.00000
56 -15.3639 2.00000
57 -15.2736 2.00000
58 -15.2581 2.00000
59 -15.0726 2.00000
60 -15.0122 2.00000
61 -14.9917 2.00000
62 -14.7852 2.00000
63 -14.7541 2.00000
64 -14.7263 2.00000
65 -14.4261 2.00000
66 -14.3377 2.00000
67 -14.2962 2.00000
68 -14.2228 2.00000
69 -14.2001 2.00000
70 -14.1774 2.00000
71 -14.0875 2.00000
72 -14.0326 2.00000
73 -13.9907 2.00000
74 -13.9730 2.00000
75 -13.9301 2.00000
76 -13.8723 2.00000
77 -13.7171 2.00000
78 -13.6504 2.00000
79 -13.4959 2.00000
80 -13.3889 2.00000
81 -13.0452 2.00000
82 -12.9238 2.00000
83 -12.8845 2.00000
84 -12.7914 2.00000
85 -12.6656 2.00000
86 -12.5695 2.00000
87 -12.5549 2.00000
88 -12.5064 2.00000
89 -12.4510 2.00000
90 -12.2898 2.00000
91 -12.1745 2.00000
92 -12.0032 2.00000
93 -11.9715 2.00000
94 -11.7446 2.00000
95 -11.7075 2.00000
96 -11.6244 2.00000
97 -11.4642 2.00000
98 -11.4517 2.00000
99 -11.3250 2.00000
100 -11.2122 2.00000
101 -11.1709 2.00000
102 -11.0746 2.00000
103 -11.0440 2.00000
104 -10.9972 2.00000
105 -10.9772 2.00000
106 -10.9009 2.00000
107 -10.8375 2.00000
108 -10.6901 2.00000
109 -10.6524 2.00000
110 -10.5731 2.00000
111 -10.5490 2.00000
112 -10.5318 2.00000
113 -10.4242 2.00000
114 -10.3795 2.00000
115 -10.3386 2.00000
116 -10.2711 2.00000
117 -10.2680 2.00000
118 -10.2048 2.00000
119 -10.1873 2.00000
120 -10.1061 2.00000
121 -10.0568 2.00000
122 -10.0073 2.00000
123 -9.9223 2.00000
124 -9.8023 2.00000
125 -9.7152 2.00000
126 -9.5736 2.00000
127 -9.4747 2.00000
128 -9.4212 2.00000
129 -9.3321 2.00000
130 -9.2213 2.00000
131 -9.1758 2.00000
132 -9.1180 2.00000
133 -9.0985 2.00000
134 -9.0434 2.00000
135 -8.9513 2.00000
136 -8.8621 2.00000
137 -8.8196 2.00000
138 -8.8040 2.00000
139 -8.7907 2.00000
140 -8.7081 2.00000
141 -8.6978 2.00000
142 -8.4682 2.00000
143 -8.4047 2.00000
144 -8.3510 2.00000
145 -8.2844 2.00000
146 -8.1405 2.00000
147 -8.1057 2.00000
148 -8.0833 2.00000
149 -8.0119 2.00000
150 -7.9048 2.00000
151 -7.8626 2.00000
152 -7.8436 2.00000
153 -7.7990 2.00000
154 -7.7879 2.00000
155 -7.7125 2.00000
156 -7.6711 2.00000
157 -7.6266 2.00000
158 -7.5734 2.00000
159 -7.5262 2.00000
160 -7.4255 2.00000
161 -7.3895 2.00000
162 -7.3443 2.00000
163 -7.2985 2.00000
164 -7.2165 2.00000
165 -7.1955 2.00000
166 -7.1599 2.00000
167 -7.1407 2.00000
168 -7.1225 2.00000
169 -7.1169 2.00000
170 -7.1000 2.00000
171 -7.0552 2.00000
172 -7.0339 2.00000
173 -7.0231 2.00000
174 -7.0041 2.00000
175 -6.9638 2.00000
176 -6.9370 2.00000
177 -6.9136 2.00000
178 -6.8904 2.00000
179 -6.8561 2.00000
180 -6.8239 2.00000
181 -6.8138 2.00000
182 -6.7961 2.00000
183 -6.7490 2.00000
184 -6.7426 2.00000
185 -6.6914 2.00000
186 -6.6864 2.00000
187 -6.6595 2.00000
188 -6.6373 2.00000
189 -6.5904 2.00000
190 -6.5729 2.00000
191 -6.5251 2.00000
192 -6.4779 2.00000
193 -6.4596 2.00000
194 -6.4399 2.00000
195 -6.3994 2.00000
196 -6.3799 2.00000
197 -6.3777 2.00000
198 -6.3557 2.00000
199 -6.3363 2.00000
200 -6.2943 2.00000
201 -6.2692 2.00000
202 -6.2279 2.00000
203 -6.1966 2.00000
204 -6.1828 2.00000
205 -6.1473 2.00000
206 -6.1275 2.00000
207 -6.1060 2.00000
208 -6.0976 2.00000
209 -6.0515 2.00000
210 -6.0282 2.00000
211 -6.0057 2.00000
212 -5.9938 2.00000
213 -5.9518 2.00000
214 -5.9439 2.00000
215 -5.9205 2.00000
216 -5.9067 2.00000
217 -5.8911 2.00000
218 -5.8699 2.00000
219 -5.8525 2.00000
220 -5.8276 2.00000
221 -5.8000 2.00000
222 -5.7697 2.00000
223 -5.7569 2.00000
224 -5.7126 2.00000
225 -5.6944 2.00000
226 -5.6832 2.00000
227 -5.6391 2.00000
228 -5.6179 2.00000
229 -5.5772 2.00000
230 -5.5521 2.00000
231 -5.5327 2.00000
232 -5.5205 2.00000
233 -5.5170 2.00000
234 -5.4620 2.00000
235 -5.4515 2.00000
236 -5.3997 2.00000
237 -5.3794 2.00000
238 -5.3587 2.00000
239 -5.3299 2.00000
240 -5.3103 2.00000
241 -5.2859 2.00000
242 -5.2570 2.00000
243 -5.2402 2.00000
244 -5.2098 2.00000
245 -5.1917 2.00000
246 -5.1799 2.00000
247 -5.1200 2.00000
248 -5.1032 2.00000
249 -5.0945 2.00000
250 -5.0785 2.00000
251 -5.0582 2.00000
252 -5.0134 2.00000
253 -4.9803 2.00000
254 -4.9666 2.00000
255 -4.9405 2.00000
256 -4.9194 2.00000
257 -4.8537 2.00000
258 -4.8426 2.00000
259 -4.8191 2.00000
260 -4.7842 2.00000
261 -4.7711 2.00000
262 -4.7391 2.00000
263 -4.6956 2.00000
264 -4.6444 2.00000
265 -4.6307 2.00000
266 -4.5635 2.00000
267 -4.4926 2.00000
268 -4.4005 2.00000
269 -4.3435 2.00000
270 -4.3183 2.00000
271 -4.2955 2.00000
272 -4.1480 2.00000
273 -4.1456 2.00000
274 -4.1114 2.00000
275 -4.0807 2.00000
276 -3.9929 2.00000
277 -3.9913 2.00000
278 -3.8701 2.00000
279 -3.8155 2.00000
280 -3.7144 2.00000
281 -3.6084 2.00000
282 -3.5656 2.00000
283 -3.4518 2.00000
284 -3.4452 2.00000
285 -3.4253 2.00000
286 -3.4080 2.00000
287 -3.2723 2.00000
288 -3.1362 2.00000
289 -3.0664 2.00000
290 -2.9891 2.00000
291 -2.9335 2.00000
292 -2.9066 2.00000
293 -2.8753 2.00000
294 -2.8711 2.00000
295 -2.8501 2.00000
296 -2.8144 2.00000
297 -2.7852 2.00000
298 -2.7570 2.00000
299 -2.7442 2.00000
300 -2.6832 2.00000
301 -2.6385 2.00000
302 -2.6292 2.00000
303 -2.6016 2.00000
304 -2.5636 2.00000
305 -2.5175 2.00000
306 -2.4956 2.00000
307 -2.4758 2.00000
308 -2.3932 2.00000
309 -2.3806 2.00000
310 -2.3740 2.00000
311 -2.3583 2.00000
312 -2.3224 2.00000
313 -2.3024 2.00000
314 -2.2946 2.00000
315 -2.2371 2.00000
316 -2.2230 2.00000
317 -2.1918 2.00000
318 -2.0779 2.00000
319 -1.9917 2.00000
320 -1.9414 2.00000
321 -1.8979 2.00000
322 -1.8646 2.00000
323 -1.8513 2.00000
324 -1.8193 2.00000
325 -1.8080 2.00000
326 -1.7948 2.00000
327 -1.7784 2.00000
328 -1.7474 2.00000
329 -1.6899 2.00000
330 -1.6482 2.00000
331 -1.6430 2.00000
332 -1.5652 2.00000
333 -1.5555 2.00000
334 -1.5088 2.00000
335 -1.5007 2.00000
336 -1.4726 2.00000
337 -1.4568 2.00000
338 -1.4144 2.00000
339 -1.3937 2.00000
340 -1.3181 2.00000
341 -1.2116 2.00000
342 -0.9003 2.00239
343 -0.7281 2.04324
344 -0.6538 2.07055
345 -0.5601 1.97572
346 -0.5385 1.90810
347 0.4890 -0.00000
348 0.5851 -0.00000
349 0.7845 -0.00000
350 0.8417 -0.00000
351 1.0216 -0.00000
352 1.1511 -0.00000
353 1.6049 -0.00000
354 1.6200 -0.00000
355 1.7693 -0.00000
356 1.7940 -0.00000
357 1.8449 -0.00000
358 1.9088 -0.00000
359 1.9264 -0.00000
360 2.1121 -0.00000
361 2.1735 -0.00000
362 2.6809 -0.00000
363 2.9180 -0.00000
364 3.0145 -0.00000
365 3.0253 -0.00000
366 3.0792 -0.00000
367 3.1673 -0.00000
368 3.1914 -0.00000
369 3.2248 -0.00000
370 3.3036 -0.00000
371 3.3153 -0.00000
372 3.3563 -0.00000
373 3.3814 -0.00000
374 3.4762 -0.00000
375 3.5453 -0.00000
376 3.5494 -0.00000
377 3.5873 -0.00000
378 3.6118 -0.00000
379 3.6867 -0.00000
380 3.7765 -0.00000
381 3.8141 -0.00000
382 3.9904 -0.00000
383 4.0723 -0.00000
384 4.1678 -0.00000
385 4.3957 -0.00000
386 4.5646 -0.00000
387 4.6002 -0.00000
388 4.6298 -0.00000
389 4.6532 -0.00000
390 4.6685 -0.00000
391 4.7227 -0.00000
392 4.7587 -0.00000
393 4.7971 -0.00000
394 4.8202 -0.00000
395 4.8668 -0.00000
396 4.9360 0.00000
397 4.9555 0.00000
398 4.9835 0.00000
399 5.0060 0.00000
400 5.0273 0.00000
401 5.0408 0.00000
402 5.0874 0.00000
403 5.1040 0.00000
404 5.1349 0.00000
405 5.2190 0.00000
406 5.2411 0.00000
407 5.3641 0.00000
408 5.4125 0.00000
409 5.4602 0.00000
410 5.5272 0.00000
411 5.6001 0.00000
412 5.6612 0.00000
413 5.7006 0.00000
414 5.7969 0.00000
415 5.8730 0.00000
416 5.9392 0.00000
417 5.9818 0.00000
418 6.0791 0.00000
419 6.1456 0.00000
420 6.1678 0.00000
421 6.2106 0.00000
422 6.2738 0.00000
423 6.3229 0.00000
424 6.3560 0.00000
425 6.3634 0.00000
426 6.4285 0.00000
427 6.5091 0.00000
428 6.5576 0.00000
429 6.5917 0.00000
430 6.6678 0.00000
431 6.7004 0.00000
432 6.7150 0.00000
433 6.7281 0.00000
434 6.7759 0.00000
435 6.7893 0.00000
436 6.8488 0.00000
437 6.8804 0.00000
438 6.9131 0.00000
439 6.9318 0.00000
440 6.9952 0.00000
441 7.0000 0.00000
442 7.0314 0.00000
443 7.0758 0.00000
444 7.1318 0.00000
445 7.1408 0.00000
446 7.1741 0.00000
447 7.1922 0.00000
448 7.2221 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.451 -0.028 -0.312 -0.105 -0.003 -0.070
-4.357 2.232 0.285 0.050 0.239 0.067 0.002 0.045
-0.451 0.285 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.028 0.050 -0.201 1.398 0.207 -0.039 0.119 0.027
-0.312 0.239 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3736.25165 112.88359 -2963.59120 -198.09920 2268.69948 1117.03384
Hartree 6043.61466 9690.75835 6537.74931 -318.89299 1159.69241 203.93210
E(xc) -2772.34803 -2774.42361 -2772.16014 0.97860 5.80645 4.89371
Local -10935.84373-18527.13744-12263.12359 543.60013 -3356.73625 -1241.53065
n-local -1260.10804 -1258.58485 -1257.78318 -8.15729 0.00202 -5.22603
augment 137.09343 139.34816 140.82221 -0.36559 2.26461 0.26405
Kinetic 11608.12017 11704.57889 11663.11917 -16.84200 -81.16294 -74.93722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9087995 -16.7625160 -19.1530414 2.2216522 -1.4342148 4.4298006
in kB -12.9842034 -10.9322471 -12.4913099 1.4489264 -0.9353722 2.8890457
external PRESSURE = -12.1359201 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.482E+02 -.129E+02 -.766E+02 0.517E+02 0.141E+02 0.788E+02 -.354E+01 -.114E+01 -.225E+01 0.748E-03 -.505E-03 -.582E-03
-.557E+02 0.705E+02 -.960E+02 0.562E+02 -.712E+02 0.966E+02 -.516E+00 0.660E+00 -.586E+00 0.205E-03 0.212E-03 -.173E-03
-.522E+02 -.252E+02 -.188E+02 0.528E+02 0.263E+02 0.186E+02 -.604E+00 -.105E+01 0.206E+00 -.500E-03 0.173E-02 -.737E-04
-.291E+02 -.318E+01 -.338E+01 0.327E+02 0.401E+01 0.601E+01 -.355E+01 -.840E+00 -.264E+01 -.104E-03 0.388E-03 0.761E-03
-.550E+02 -.763E+02 -.414E+01 0.551E+02 0.796E+02 0.246E+01 -.166E+00 -.339E+01 0.167E+01 -.116E-02 0.137E-02 -.318E-03
-.600E+02 -.780E+01 0.271E+01 0.595E+02 0.828E+01 -.385E+01 0.529E+00 -.485E+00 0.114E+01 -.507E-04 -.270E-03 0.627E-03
-.403E+02 0.109E+03 -.430E+02 0.398E+02 -.111E+03 0.428E+02 0.452E+00 0.108E+01 0.277E+00 0.791E-03 0.887E-03 -.495E-03
-.359E+02 0.149E+03 -.125E+03 0.357E+02 -.152E+03 0.126E+03 0.259E+00 0.294E+01 -.119E+01 0.709E-03 0.222E-03 -.109E-02
-.103E+02 0.700E+02 0.266E+02 0.773E+01 -.707E+02 -.301E+02 0.252E+01 0.798E+00 0.347E+01 0.168E-02 -.118E-02 -.180E-02
-.451E+02 0.226E+02 0.222E+02 0.422E+02 -.246E+02 -.251E+02 0.288E+01 0.194E+01 0.286E+01 0.434E-03 -.115E-03 -.144E-02
-.335E+02 0.228E+02 0.817E+01 0.349E+02 -.203E+02 -.263E+01 -.132E+01 -.252E+01 -.555E+01 0.371E-03 -.280E-02 -.129E-02
-.980E+02 -.437E+02 0.117E+03 0.996E+02 0.444E+02 -.118E+03 -.152E+01 -.682E+00 0.128E+01 0.287E-02 0.462E-03 -.835E-03
-.620E+02 -.900E+02 0.925E+02 0.640E+02 0.915E+02 -.931E+02 -.196E+01 -.145E+01 0.602E+00 0.130E-02 0.113E-03 0.486E-03
0.357E+02 -.351E+01 0.101E+03 -.359E+02 0.274E+00 -.108E+03 0.126E+00 0.324E+01 0.674E+01 0.152E-02 -.345E-03 0.191E-02
0.147E+03 0.608E+02 -.552E+01 -.148E+03 -.614E+02 0.657E+01 0.135E+01 0.613E+00 -.105E+01 0.253E-03 -.324E-02 0.135E-02
0.129E+03 0.997E+02 0.388E+01 -.130E+03 -.101E+03 -.386E+01 0.147E+01 0.905E+00 -.151E-01 0.101E-03 -.373E-02 0.103E-02
-.133E+02 -.725E+02 0.712E+02 0.170E+02 0.790E+02 -.695E+02 -.362E+01 -.655E+01 -.171E+01 -.156E-02 -.261E-02 -.745E-04
-.104E+03 0.101E+02 0.629E+02 0.106E+03 -.117E+02 -.631E+02 -.194E+01 0.160E+01 0.267E+00 0.155E-02 -.205E-02 -.942E-03
-.140E+03 -.165E+02 0.233E+02 0.143E+03 0.161E+02 -.236E+02 -.226E+01 0.416E+00 0.323E+00 0.114E-02 0.640E-03 -.139E-02
-.260E+02 -.256E+01 0.364E+02 0.235E+02 -.280E+01 -.395E+02 0.253E+01 0.535E+01 0.315E+01 0.121E-02 0.960E-03 -.851E-03
0.630E+02 -.841E+02 0.125E+02 -.644E+02 0.850E+02 -.117E+02 0.144E+01 -.822E+00 -.726E+00 -.717E-03 0.186E-03 -.216E-03
0.924E+02 -.606E+02 0.642E+02 -.944E+02 0.607E+02 -.643E+02 0.200E+01 -.522E-01 0.554E-01 -.182E-02 -.148E-02 0.894E-03
-.346E+02 -.163E+02 -.263E+02 0.355E+02 0.199E+02 0.286E+02 -.930E+00 -.353E+01 -.233E+01 0.105E-02 -.846E-03 -.214E-02
-.429E+02 0.292E+02 -.469E+02 0.438E+02 -.292E+02 0.478E+02 -.953E+00 -.337E-01 -.914E+00 0.117E-02 0.108E-02 -.131E-02
0.352E+02 -.469E+02 -.113E+02 -.357E+02 0.480E+02 0.117E+02 0.469E+00 -.110E+01 -.336E+00 0.126E-02 -.510E-03 -.258E-04
-.289E+02 -.312E+02 -.227E+02 0.304E+02 0.341E+02 0.256E+02 -.157E+01 -.296E+01 -.295E+01 0.849E-03 0.204E-03 -.176E-02
0.107E+03 -.650E+02 -.272E+01 -.109E+03 0.668E+02 0.145E+01 0.231E+01 -.180E+01 0.127E+01 -.326E-03 -.101E-02 0.272E-02
0.989E+02 -.195E+02 -.288E+02 -.998E+02 0.195E+02 0.280E+02 0.895E+00 0.428E-02 0.761E+00 -.218E-02 -.216E-02 0.175E-02
0.293E+02 0.530E+02 -.657E+02 -.289E+02 -.543E+02 0.656E+02 -.387E+00 0.125E+01 0.117E+00 -.180E-02 -.757E-04 0.163E-03
-.473E+02 0.839E+02 -.775E+02 0.498E+02 -.861E+02 0.792E+02 -.247E+01 0.215E+01 -.167E+01 -.421E-03 0.304E-03 -.228E-02
0.831E+02 0.262E+02 -.410E+02 -.851E+02 -.291E+02 0.385E+02 0.205E+01 0.299E+01 0.247E+01 -.142E-02 -.135E-03 0.213E-02
0.661E+02 0.177E+02 -.496E+02 -.674E+02 -.214E+02 0.478E+02 0.129E+01 0.373E+01 0.173E+01 -.227E-02 0.260E-03 0.484E-02
0.791E+02 -.560E+02 -.583E+02 -.749E+02 0.615E+02 0.592E+02 -.418E+01 -.549E+01 -.865E+00 -.274E-02 0.946E-03 0.289E-02
0.270E+02 0.597E+02 -.142E+03 -.266E+02 -.611E+02 0.145E+03 -.405E+00 0.133E+01 -.251E+01 -.796E-03 -.145E-04 0.191E-02
-.398E+02 0.547E+02 -.126E+03 0.409E+02 -.552E+02 0.127E+03 -.107E+01 0.466E+00 -.148E+01 -.110E-02 -.529E-03 0.736E-03
0.711E+02 0.120E+02 -.270E+01 -.765E+02 -.167E+02 0.245E+01 0.540E+01 0.468E+01 0.243E+00 -.589E-03 0.440E-03 0.295E-02
0.117E+03 -.869E+02 0.779E+02 -.117E+03 0.894E+02 -.801E+02 0.625E+00 -.259E+01 0.215E+01 -.503E-02 0.210E-02 0.154E-02
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.817E+02 -.682E+02 0.107E+01 -.960E+00 0.206E+01 -.370E-02 0.305E-02 0.327E-02
-.421E+02 -.877E+01 -.549E+02 0.438E+02 0.110E+02 0.613E+02 -.169E+01 -.223E+01 -.640E+01 -.117E-02 -.514E-03 -.949E-03
-.163E+03 0.313E+01 0.265E+01 0.165E+03 -.377E+01 -.379E+01 -.202E+01 0.643E+00 0.115E+01 0.303E-02 0.144E-02 -.155E-02
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.246E+02 -.218E+01 0.382E+00 -.123E+00 0.298E-02 0.151E-02 -.438E-03
-.769E+02 -.297E+02 0.196E+02 0.762E+02 0.287E+02 -.261E+02 0.699E+00 0.985E+00 0.650E+01 0.727E-03 0.132E-02 0.312E-02
0.806E+02 -.509E+02 -.402E+02 -.820E+02 0.514E+02 0.408E+02 0.140E+01 -.494E+00 -.646E+00 -.303E-02 0.769E-03 0.170E-02
0.130E+03 -.104E+02 -.153E+02 -.132E+03 0.106E+02 0.150E+02 0.214E+01 -.248E+00 0.304E+00 -.262E-02 -.347E-03 -.502E-03
-.293E+02 -.797E+01 -.352E+02 0.291E+02 0.995E+01 0.391E+02 0.242E+00 -.198E+01 -.389E+01 -.565E-03 -.862E-03 0.572E-03
0.485E+02 0.301E+02 0.855E+01 -.494E+02 -.304E+02 -.757E+01 0.837E+00 0.291E+00 -.986E+00 0.836E-04 0.288E-02 0.303E-03
-.523E+02 -.605E+02 0.583E+02 0.529E+02 0.615E+02 -.578E+02 -.631E+00 -.966E+00 -.468E+00 -.346E-02 0.723E-03 -.362E-03
-.406E+02 -.480E+02 0.124E+02 0.398E+02 0.487E+02 -.826E+01 0.741E+00 -.689E+00 -.409E+01 -.103E-02 0.233E-02 -.380E-03
-.103E+03 -.786E+02 0.988E+02 0.105E+03 0.805E+02 -.989E+02 -.243E+01 -.184E+01 0.126E+00 -.268E-02 0.238E-02 0.188E-02
-.198E+02 -.178E+02 0.920E+02 0.206E+02 0.177E+02 -.926E+02 -.780E+00 0.741E-01 0.620E+00 0.121E-02 0.179E-02 -.184E-02
0.114E+03 0.453E+02 0.795E+02 -.115E+03 -.460E+02 -.798E+02 0.901E+00 0.699E+00 0.305E+00 -.420E-03 -.453E-03 -.124E-02
0.139E+03 0.834E+02 0.270E+02 -.141E+03 -.857E+02 -.268E+02 0.257E+01 0.224E+01 -.258E+00 0.641E-04 0.183E-02 0.102E-03
0.745E+02 0.295E+02 0.625E+02 -.733E+02 -.307E+02 -.661E+02 -.122E+01 0.117E+01 0.359E+01 0.707E-03 -.272E-03 -.109E-02
-.181E+02 -.451E+02 0.122E+02 0.171E+02 0.485E+02 -.167E+02 0.988E+00 -.339E+01 0.452E+01 0.171E-03 0.741E-03 0.562E-03
0.374E+02 -.163E+02 -.690E+02 -.391E+02 0.181E+02 0.748E+02 0.170E+01 -.175E+01 -.571E+01 0.324E-02 0.265E-03 -.881E-03
0.161E+03 0.213E+02 0.522E+01 -.163E+03 -.220E+02 -.675E+01 0.243E+01 0.740E+00 0.152E+01 -.300E-02 -.150E-02 -.186E-03
0.157E+03 0.158E+02 -.276E+02 -.159E+03 -.164E+02 0.274E+02 0.154E+01 0.612E+00 0.253E+00 -.318E-02 -.170E-02 0.220E-02
-.151E+02 -.379E+02 -.258E+02 0.169E+02 0.361E+02 0.185E+02 -.176E+01 0.180E+01 0.728E+01 0.108E-02 0.298E-04 0.353E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.710E+00 -.875E+00 0.162E-02 0.503E-03 0.398E-02
-.145E+03 -.394E+02 -.996E+02 0.147E+03 0.392E+02 0.100E+03 -.228E+01 0.277E+00 -.351E+00 0.350E-02 -.454E-03 -.241E-02
0.294E+01 -.251E+02 -.157E+02 -.896E+01 0.286E+02 0.181E+02 0.602E+01 -.343E+01 -.244E+01 0.963E-03 -.347E-03 0.824E-03
0.372E+02 -.370E+02 0.105E+03 -.377E+02 0.376E+02 -.107E+03 0.463E+00 -.541E+00 0.261E+01 0.793E-03 0.253E-03 0.241E-02
0.973E+02 -.621E+02 0.128E+03 -.982E+02 0.630E+02 -.129E+03 0.887E+00 -.926E+00 0.110E+01 0.421E-03 -.550E-03 0.154E-02
0.310E+02 0.405E+02 0.477E+02 -.274E+02 -.444E+02 -.507E+02 -.364E+01 0.387E+01 0.305E+01 -.199E-03 -.164E-02 -.751E-03
-.170E+02 0.505E+02 -.115E+03 0.170E+02 -.503E+02 0.116E+03 0.364E-01 -.204E+00 -.923E+00 0.871E-03 -.202E-02 -.307E-04
-.760E+02 0.543E+02 -.954E+02 0.769E+02 -.551E+02 0.965E+02 -.979E+00 0.793E+00 -.114E+01 -.634E-03 -.291E-03 0.142E-02
0.564E+02 -.162E+01 0.400E+02 -.581E+02 0.431E+01 -.372E+02 0.169E+01 -.270E+01 -.281E+01 0.709E-03 -.507E-03 -.143E-02
0.828E+02 0.516E+02 0.435E+02 -.840E+02 -.522E+02 -.431E+02 0.110E+01 0.552E+00 -.408E+00 -.431E-03 0.512E-03 0.807E-03
-.302E+02 -.226E+02 0.196E+02 0.303E+02 0.236E+02 -.189E+02 -.161E+00 -.955E+00 -.679E+00 -.231E-03 -.531E-03 -.550E-03
0.395E+02 -.100E+02 0.202E+02 -.419E+02 0.118E+02 -.171E+02 0.244E+01 -.176E+01 -.306E+01 -.984E-03 -.350E-03 -.176E-02
-.117E+03 -.448E+02 -.480E+01 0.119E+03 0.469E+02 0.474E+01 -.266E+01 -.213E+01 0.626E-01 -.755E-03 -.390E-03 0.580E-03
-.795E+02 0.189E+02 -.189E+02 0.806E+02 -.187E+02 0.186E+02 -.107E+01 -.262E+00 0.356E+00 0.115E-02 -.140E-02 -.115E-02
0.581E+02 0.927E+02 0.488E+00 -.587E+02 -.934E+02 -.123E+01 0.571E+00 0.762E+00 0.741E+00 0.272E-02 0.393E-03 0.586E-04
0.139E+03 0.972E+02 0.389E+02 -.141E+03 -.990E+02 -.391E+02 0.239E+01 0.178E+01 0.195E+00 0.311E-02 -.837E-03 -.163E-02
-.730E+01 0.753E+02 0.299E+01 0.976E+01 -.775E+02 -.568E+01 -.246E+01 0.224E+01 0.269E+01 0.216E-03 -.605E-03 0.381E-03
-.530E+02 0.453E+02 -.432E+02 0.543E+02 -.482E+02 0.403E+02 -.120E+01 0.288E+01 0.294E+01 -.254E-03 0.863E-03 0.215E-02
-.187E+02 0.118E+01 -.747E+02 0.157E+02 0.414E+01 0.768E+02 0.298E+01 -.533E+01 -.210E+01 0.298E-02 0.376E-03 0.810E-03
0.769E+02 0.656E+02 0.534E+02 -.787E+02 -.673E+02 -.549E+02 0.176E+01 0.162E+01 0.147E+01 -.265E-04 0.114E-02 0.126E-02
0.718E+02 0.628E+02 0.152E+02 -.739E+02 -.636E+02 -.155E+02 0.209E+01 0.816E+00 0.331E+00 0.112E-02 0.861E-03 0.698E-03
-.749E+02 0.333E+02 -.639E+02 0.782E+02 -.399E+02 0.626E+02 -.329E+01 0.657E+01 0.136E+01 0.681E-03 0.277E-02 0.287E-03
-.144E+03 -.662E+02 -.144E+03 0.146E+03 0.674E+02 0.145E+03 -.170E+01 -.118E+01 -.873E+00 0.244E-02 0.208E-02 0.104E-02
-.154E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.149E+03 -.256E+01 -.119E+00 -.147E+01 0.218E-02 0.706E-03 0.130E-02
-.474E+02 -.555E+02 0.335E+02 0.444E+02 0.554E+02 -.374E+02 0.298E+01 0.973E-01 0.390E+01 -.255E-02 0.323E-02 0.288E-02
0.840E+00 -.713E+02 -.456E+02 -.161E+00 0.725E+02 0.476E+02 -.683E+00 -.123E+01 -.198E+01 0.366E-05 0.738E-03 0.259E-02
0.118E+03 0.227E+01 0.136E+02 -.120E+03 -.338E+01 -.129E+02 0.202E+01 0.111E+01 -.756E+00 -.440E-02 0.128E-02 -.865E-03
-.213E+02 0.866E+01 0.832E+02 0.250E+02 -.122E+02 -.795E+02 -.368E+01 0.349E+01 -.363E+01 -.370E-02 0.987E-03 0.213E-03
-.843E+02 -.705E+02 0.156E+03 0.859E+02 0.711E+02 -.158E+03 -.160E+01 -.603E+00 0.141E+01 0.169E-02 0.268E-02 0.324E-04
-.136E+03 -.558E+02 0.695E+02 0.139E+03 0.556E+02 -.696E+02 -.317E+01 0.169E+00 0.142E+00 -.147E-02 0.442E-02 0.752E-03
0.409E+02 -.237E+02 0.555E+02 -.415E+02 0.281E+02 -.580E+02 0.586E+00 -.440E+01 0.250E+01 -.884E-03 -.353E-02 -.174E-03
0.986E+01 -.262E+02 -.196E+02 -.106E+02 0.277E+02 0.196E+02 0.701E+00 -.151E+01 0.452E-01 -.101E-02 -.502E-04 -.163E-02
-.761E+02 0.740E+01 0.111E+03 0.761E+02 -.652E+01 -.112E+03 -.673E-01 -.884E+00 0.139E+01 -.407E-03 0.457E-03 -.179E-03
-.159E+02 -.257E+02 0.958E+02 0.135E+02 0.297E+02 -.974E+02 0.233E+01 -.401E+01 0.157E+01 0.683E-03 -.821E-03 0.216E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.890E+00 0.595E+00 0.296E+01 0.530E-03 0.353E-03 0.277E-04
-.104E+03 0.534E+02 0.797E+02 0.105E+03 -.541E+02 -.804E+02 -.511E+00 0.735E+00 0.713E+00 0.940E-04 -.381E-03 -.634E-03
-.439E+02 -.336E+01 -.803E+02 0.441E+02 0.304E+01 0.812E+02 -.191E+00 0.320E+00 -.831E+00 0.650E-03 -.533E-03 -.166E-02
0.245E+02 -.377E+02 -.136E+03 -.261E+02 0.385E+02 0.138E+03 0.161E+01 -.878E+00 -.266E+01 0.785E-03 -.178E-02 -.142E-02
-.175E+02 0.204E+02 -.453E+02 0.197E+02 -.240E+02 0.464E+02 -.224E+01 0.361E+01 -.111E+01 0.144E-02 0.490E-03 0.679E-04
-.275E+02 0.707E+02 0.362E+02 0.300E+02 -.738E+02 -.339E+02 -.252E+01 0.304E+01 -.235E+01 0.146E-03 -.957E-03 -.381E-03
0.400E+02 -.335E+02 0.617E+02 -.432E+02 0.384E+02 -.641E+02 0.315E+01 -.490E+01 0.233E+01 0.122E-02 -.259E-03 -.103E-02
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.596E+00 0.163E+01 0.111E+01 0.370E-03 -.252E-03 -.142E-02
0.833E+02 0.479E+02 0.161E+03 -.842E+02 -.488E+02 -.163E+03 0.991E+00 0.846E+00 0.173E+01 -.749E-03 0.109E-03 0.340E-04
0.182E+02 0.143E+02 0.304E+02 -.139E+02 -.198E+02 -.291E+02 -.432E+01 0.551E+01 -.134E+01 -.139E-02 -.338E-03 -.222E-03
-.918E+01 -.110E+03 -.659E+02 0.949E+01 0.112E+03 0.671E+02 -.301E+00 -.190E+01 -.126E+01 -.118E-03 0.639E-03 0.122E-02
-.454E+02 -.960E+02 -.717E+02 0.463E+02 0.967E+02 0.731E+02 -.914E+00 -.691E+00 -.135E+01 0.420E-03 0.108E-02 -.315E-03
0.632E+02 -.347E+01 0.325E+02 -.673E+02 0.540E+01 -.390E+02 0.406E+01 -.192E+01 0.648E+01 0.202E-03 -.328E-03 0.146E-02
0.113E+03 -.477E+02 -.870E+02 -.115E+03 0.487E+02 0.889E+02 0.187E+01 -.989E+00 -.189E+01 -.192E-02 -.531E-04 0.140E-02
0.109E+03 -.737E+02 -.420E+02 -.110E+03 0.744E+02 0.417E+02 0.986E+00 -.697E+00 0.328E+00 -.140E-02 0.211E-03 -.112E-02
0.459E+02 -.437E+02 0.305E+02 -.472E+02 0.446E+02 -.323E+02 0.127E+01 -.834E+00 0.175E+01 -.463E-03 0.166E-02 -.251E-03
-.273E+02 0.443E+02 0.590E+02 0.270E+02 -.441E+02 -.601E+02 0.314E+00 -.215E+00 0.110E+01 0.172E-02 0.147E-02 -.586E-03
-.616E+02 0.712E+02 0.543E+02 0.627E+02 -.716E+02 -.555E+02 -.107E+01 0.449E+00 0.124E+01 0.115E-02 0.946E-03 -.470E-03
0.109E+03 0.543E+01 0.635E+02 -.114E+03 -.523E+01 -.650E+02 0.498E+01 -.205E+00 0.148E+01 0.131E-02 0.209E-02 -.334E-02
-.131E+03 0.354E+02 -.861E+01 0.139E+03 -.365E+02 0.754E+01 -.829E+01 0.117E+01 0.107E+01 0.211E-02 -.171E-02 -.776E-03
-.405E+02 0.383E+02 0.496E+02 0.422E+02 -.399E+02 -.526E+02 -.175E+01 0.159E+01 0.303E+01 0.180E-02 -.240E-02 -.283E-02
0.827E+02 -.718E+02 -.120E+03 -.838E+02 0.742E+02 0.125E+03 0.107E+01 -.246E+01 -.471E+01 -.517E-02 -.425E-03 0.490E-02
-.969E+02 -.139E+02 0.725E+02 0.100E+03 0.129E+02 -.749E+02 -.353E+01 0.108E+01 0.232E+01 0.356E-03 0.140E-02 -.391E-02
0.707E+02 0.128E+01 -.744E+02 -.691E+02 -.269E+01 0.764E+02 -.161E+01 0.142E+01 -.200E+01 0.394E-02 0.118E-02 -.297E-02
0.313E+02 0.620E+02 0.117E+03 -.330E+02 -.637E+02 -.120E+03 0.171E+01 0.171E+01 0.355E+01 -.214E-02 0.414E-03 -.181E-02
-.229E+00 0.222E+02 -.136E+03 0.587E+00 -.227E+02 0.141E+03 -.374E+00 0.515E+00 -.541E+01 0.438E-02 0.356E-02 0.262E-02
0.906E+01 0.884E+02 0.826E+02 -.119E+02 -.950E+02 -.849E+02 0.282E+01 0.669E+01 0.229E+01 0.122E-02 -.271E-02 0.360E-02
0.652E+02 -.289E+02 0.680E+02 -.662E+02 0.295E+02 -.698E+02 0.104E+01 -.642E+00 0.178E+01 0.182E-02 0.156E-02 -.293E-02
0.134E+03 0.929E+01 0.202E+02 -.158E+03 -.245E+02 0.990E+01 0.245E+02 0.152E+02 -.301E+02 0.228E-02 -.278E-02 0.381E-02
0.648E+02 0.174E+03 -.168E+03 -.845E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 0.111E-02 0.300E-02 -.366E-02
0.705E+02 -.186E+03 0.238E+03 -.807E+02 0.227E+03 -.274E+03 0.102E+02 -.413E+02 0.350E+02 -.150E-02 0.564E-02 0.390E-02
-.279E+02 0.286E+03 -.142E+03 0.369E+02 -.329E+03 0.176E+03 -.898E+01 0.433E+02 -.345E+02 0.601E-02 -.708E-02 -.108E-01
-.169E+03 -.277E+03 0.218E+02 0.183E+03 0.331E+03 -.292E+02 -.139E+02 -.534E+02 0.744E+01 0.158E-02 -.116E-02 -.634E-02
-.644E+02 -.241E+02 0.106E+03 0.846E+02 0.363E+02 -.144E+03 -.202E+02 -.122E+02 0.375E+02 -.165E-02 -.116E-02 0.528E-02
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.432E-03 0.493E-03 -.974E-02
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.809E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.210E-02 -.102E-02 -.575E-02
-.116E+03 0.832E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 -.798E-02 0.914E-03 0.169E-02
0.182E+03 -.205E+03 -.979E+02 -.214E+03 0.249E+03 0.886E+02 0.326E+02 -.443E+02 0.925E+01 -.417E-02 -.701E-02 0.191E-01
-.156E+03 -.251E+02 -.143E+03 0.187E+03 0.174E+02 0.171E+03 -.312E+02 0.766E+01 -.279E+02 0.477E-02 -.164E-03 0.798E-02
-.208E+02 0.216E+03 0.110E+02 -.615E+01 -.262E+03 -.211E+02 0.269E+02 0.459E+02 0.101E+02 0.804E-02 -.113E-02 0.281E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.645E-02 0.301E-02 0.660E-03
0.347E+03 0.131E+03 0.885E+01 -.397E+03 -.151E+03 0.787E+00 0.501E+02 0.200E+02 -.963E+01 -.346E-02 -.281E-02 0.455E-03
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.304E+03 -.316E+02 -.351E+01 -.408E+02 -.231E-01 0.130E-01 -.113E-02
-.212E+03 -.568E+02 -.194E+03 0.233E+03 0.830E+02 0.219E+03 -.209E+02 -.261E+02 -.251E+02 0.621E-02 0.152E-02 0.153E-02
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.334E+02 0.444E+02 0.133E+02 -.418E-02 -.537E-02 -.599E-02
-.112E+03 -.670E+02 0.193E+03 0.156E+03 0.923E+02 -.213E+03 -.441E+02 -.254E+02 0.197E+02 -.157E-02 0.663E-03 -.120E-01
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.657E+01 0.505E+02 0.188E+02 -.925E+01 0.380E-02 -.591E-03 0.102E-02
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.158E+02 -.203E-02 -.600E-02 0.699E-02
0.113E+03 -.967E+02 -.956E+02 -.121E+03 0.124E+03 0.129E+03 0.837E+01 -.276E+02 -.331E+02 -.733E-02 0.675E-03 -.101E-02
0.220E+03 0.544E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.255E+02 0.105E+02 -.454E+02 -.680E-02 -.128E-01 -.780E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 -.905E-03 -.438E-03 0.421E-02
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.670E-02 0.511E-02 -.760E-03
-.122E+02 0.816E+02 0.274E+03 0.194E+02 -.809E+02 -.329E+03 -.720E+01 -.638E+00 0.559E+02 0.489E-03 -.328E-02 -.578E-02
-.107E+02 -.424E+02 0.245E+01 0.109E+02 0.479E+02 -.473E+01 -.220E+00 -.554E+01 0.228E+01 -.450E-04 -.103E-03 0.950E-04
-.439E+01 0.566E+02 -.476E+02 0.387E+01 -.619E+02 0.501E+02 0.521E+00 0.535E+01 -.245E+01 0.116E-03 -.237E-03 -.246E-03
-.425E+02 -.143E+02 0.544E+02 0.459E+02 0.158E+02 -.590E+02 -.339E+01 -.147E+01 0.456E+01 0.370E-03 -.318E-04 0.317E-04
-.246E+02 -.426E+02 0.189E+02 0.285E+02 0.470E+02 -.184E+02 -.385E+01 -.439E+01 -.450E+00 0.646E-04 0.152E-03 0.295E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 0.337E-04 -.610E-03 -.159E-03
0.566E+02 0.469E+02 -.294E+01 -.606E+02 -.512E+02 0.237E+01 0.395E+01 0.426E+01 0.564E+00 0.445E-03 -.313E-03 0.606E-05
-.351E+02 0.260E+02 0.195E+02 0.387E+02 -.304E+02 -.214E+02 -.360E+01 0.432E+01 0.181E+01 -.220E-03 -.127E-03 -.194E-03
-.641E+02 -.486E+01 -.122E+01 0.700E+02 0.505E+01 0.177E+01 -.585E+01 -.186E+00 -.541E+00 0.167E-03 0.563E-04 -.455E-03
0.292E+02 -.353E+02 -.114E+02 -.325E+02 0.396E+02 0.136E+02 0.335E+01 -.423E+01 -.226E+01 -.106E-03 -.136E-03 -.296E-03
0.442E+02 0.718E+00 0.176E+02 -.500E+02 -.152E+01 -.176E+02 0.579E+01 0.803E+00 0.220E-01 0.906E-04 -.343E-03 0.127E-03
0.400E+02 -.230E+02 0.237E+01 -.441E+02 0.264E+02 -.491E+01 0.415E+01 -.336E+01 0.254E+01 -.413E-03 -.314E-03 0.203E-03
-.238E+02 0.314E+02 -.249E+02 0.281E+02 -.347E+02 0.274E+02 -.427E+01 0.330E+01 -.251E+01 0.312E-04 0.158E-04 -.461E-03
-.235E+01 0.382E+02 -.615E+02 0.247E+01 -.427E+02 0.654E+02 -.112E+00 0.451E+01 -.397E+01 -.144E-03 0.107E-03 0.307E-03
-.432E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.407E+01 0.260E+00 -.415E+01 -.484E-04 -.263E-03 0.217E-03
0.325E+02 -.253E+02 0.334E+02 -.327E+02 0.300E+02 -.371E+02 0.262E+00 -.470E+01 0.370E+01 -.933E-03 0.273E-03 0.157E-03
0.408E+02 -.274E+02 0.350E+02 -.452E+02 0.280E+02 -.390E+02 0.438E+01 -.599E+00 0.392E+01 -.433E-03 0.420E-03 0.841E-03
-.562E+02 0.219E+01 0.158E+02 0.606E+02 -.357E+01 -.195E+02 -.432E+01 0.138E+01 0.371E+01 0.283E-03 0.409E-03 -.272E-04
-.713E+02 -.914E+01 -.118E+02 0.769E+02 0.933E+01 0.135E+02 -.561E+01 -.202E+00 -.165E+01 0.198E-03 0.328E-03 -.404E-04
0.456E+02 -.287E+02 -.236E+02 -.499E+02 0.302E+02 0.272E+02 0.431E+01 -.157E+01 -.358E+01 -.152E-03 0.959E-04 0.120E-03
0.753E+02 -.227E+01 0.939E+01 -.809E+02 0.190E+01 -.111E+02 0.559E+01 0.372E+00 0.167E+01 -.100E-03 -.104E-03 0.105E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.469E+01 -.361E+01 0.260E+00 -.367E-03 0.490E-03 0.120E-03
0.488E+02 0.326E+02 -.588E+01 -.535E+02 -.362E+02 0.610E+01 0.471E+01 0.359E+01 -.221E+00 -.355E-03 0.894E-04 0.593E-04
0.658E+02 0.178E+02 0.129E+02 -.700E+02 -.200E+02 -.167E+02 0.415E+01 0.219E+01 0.377E+01 -.226E-03 -.198E-03 0.594E-04
0.656E+02 0.127E+02 -.853E+01 -.712E+02 -.129E+02 0.101E+02 0.557E+01 0.256E+00 -.154E+01 0.206E-03 -.151E-03 0.542E-03
-.622E+02 -.321E+02 -.497E+02 0.662E+02 0.337E+02 0.535E+02 -.401E+01 -.166E+01 -.386E+01 0.186E-03 -.130E-03 0.146E-03
-.713E+02 -.837E+01 -.316E+02 0.770E+02 0.812E+01 0.303E+02 -.576E+01 0.250E+00 0.131E+01 0.135E-03 -.103E-04 -.398E-03
0.117E+02 -.703E+01 0.424E+02 -.110E+02 0.734E+01 -.482E+02 -.749E+00 -.305E+00 0.588E+01 0.338E-03 0.828E-04 0.131E-04
0.486E+02 -.338E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.385E+01 -.281E+01 0.332E+01 0.713E-04 0.731E-05 -.473E-04
-.181E+01 0.147E+02 -.597E+02 0.134E+01 -.145E+02 0.654E+02 0.468E+00 -.216E+00 -.569E+01 0.279E-03 -.406E-03 -.151E-03
-.375E+02 0.288E+02 -.385E+02 0.415E+02 -.315E+02 0.417E+02 -.399E+01 0.265E+01 -.319E+01 -.572E-04 -.874E-04 0.290E-03
-.405E+02 -.254E+02 -.974E+01 0.452E+02 0.289E+02 0.985E+01 -.473E+01 -.360E+01 -.997E-01 0.109E-03 -.122E-03 -.195E-03
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.122E+00 -.461E-04 -.361E-03 -.760E-04
0.413E+02 0.313E+02 0.387E+02 -.445E+02 -.357E+02 -.411E+02 0.321E+01 0.446E+01 0.243E+01 -.334E-04 -.148E-03 0.257E-03
0.479E+02 0.297E+02 0.114E+02 -.537E+02 -.298E+02 -.123E+02 0.588E+01 0.559E-01 0.838E+00 0.661E-04 0.358E-03 0.168E-03
-.455E+02 -.333E+02 -.478E+02 0.483E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.279E+01 0.144E-03 -.333E-03 -.123E-03
-.680E+02 -.702E+01 -.524E+02 0.738E+02 0.637E+01 0.540E+02 -.576E+01 0.641E+00 -.155E+01 -.106E-03 0.372E-03 0.386E-03
0.616E+01 -.262E+02 -.576E+02 -.785E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.517E+01 0.413E-04 -.137E-03 -.320E-03
0.734E+02 0.115E+02 -.108E+00 -.791E+02 -.123E+02 0.125E+01 0.572E+01 0.795E+00 -.115E+01 0.302E-03 0.328E-03 -.475E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.706E+02 -.151E+01 -.250E+01 0.515E+01 0.547E-04 -.114E-03 0.600E-03
-.415E+02 -.184E+02 0.145E+02 0.473E+02 0.195E+02 -.155E+02 -.576E+01 -.109E+01 0.994E+00 -.269E-03 0.567E-03 0.166E-03
-.408E+02 0.216E+02 0.634E+02 0.431E+02 -.229E+02 -.686E+02 -.233E+01 0.134E+01 0.525E+01 0.136E-03 0.871E-04 0.652E-04
0.244E+02 -.178E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.241E+01 -.136E+01 -.521E+01 0.147E-04 -.620E-04 -.760E-04
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.549E+02 -.579E+02 0.622E-01 0.504E+01 0.300E+01 -.449E-04 -.528E-04 -.407E-03
0.380E+02 0.217E+02 0.615E+02 -.415E+02 -.223E+02 -.661E+02 0.352E+01 0.638E+00 0.463E+01 -.209E-03 -.800E-04 -.537E-04
-.238E+00 -.462E+02 -.371E+02 0.133E+00 0.513E+02 0.401E+02 0.106E+00 -.507E+01 -.294E+01 -.505E-04 0.287E-03 0.222E-03
-.278E+02 -.339E+02 -.469E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.507E+00 -.477E+01 0.117E-03 0.284E-03 0.104E-03
0.380E+02 -.159E+02 -.447E+02 -.401E+02 0.173E+02 0.500E+02 0.207E+01 -.136E+01 -.535E+01 -.412E-03 0.176E-03 -.253E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.483E+01 -.310E+01 -.452E+00 -.121E-03 -.553E-04 -.392E-03
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.301E+02 -.221E+01 0.149E+01 0.508E+01 0.119E-03 0.301E-03 0.120E-03
-.401E+02 0.357E+02 0.210E+02 0.450E+02 -.386E+02 -.215E+02 -.495E+01 0.290E+01 0.485E+00 -.136E-03 0.278E-03 0.138E-03
0.561E+02 0.255E+01 0.316E+02 -.617E+02 -.440E+01 -.360E+02 0.558E+01 0.185E+01 0.432E+01 0.169E-03 0.172E-03 -.232E-03
0.989E+01 -.184E+02 0.178E+02 -.128E+02 0.202E+02 -.226E+02 0.292E+01 -.182E+01 0.484E+01 0.613E-03 -.154E-03 0.489E-03
-----------------------------------------------------------------------------------------------
0.894E+01 0.499E+01 0.606E+02 0.599E-12 0.153E-11 -.671E-12 -.895E+01 -.502E+01 -.606E+02 -.234E-01 0.102E-02 0.835E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67075 5.99082 11.87756 -0.006250 -0.005609 -0.003688
0.30027 6.68751 12.47362 0.002941 0.003229 -0.002417
0.38845 7.96131 11.89408 0.003746 -0.001772 -0.002288
12.84737 8.07742 10.86365 -0.004606 -0.009970 -0.001772
1.31374 8.90382 12.32626 0.007145 0.001210 0.001116
2.12775 8.48725 13.37277 0.003157 -0.002376 0.001974
2.05307 7.20451 0.46352 0.001650 -0.000658 0.001149
1.14309 6.25263 0.02000 0.003250 -0.004350 0.005318
2.90538 7.17380 1.67916 -0.000123 0.000196 0.006697
3.02357 9.31716 0.74174 -0.000809 0.001187 -0.001424
3.67137 9.06929 3.10785 0.005207 0.000400 0.002128
4.61004 10.08930 3.24767 0.005170 0.002659 0.000158
4.70059 10.80120 4.44512 0.000463 0.003942 0.000877
3.84499 10.47266 5.49474 0.001098 0.005853 0.001292
2.91222 9.43555 5.36347 0.002687 0.010279 0.001832
2.82549 8.73495 4.17437 -0.000737 0.004344 0.005941
4.49071 12.27547 7.01545 0.005099 0.005489 -0.000757
5.87903 12.37644 7.04962 0.006912 0.000381 -0.001886
6.46234 0.03303 7.62632 -0.000056 0.002427 -0.003080
5.65316 1.04159 8.15255 -0.000828 -0.005364 0.003689
4.26052 0.94672 8.07547 -0.003716 0.013027 0.002618
3.68426 13.29768 7.50343 0.001991 0.003061 -0.001337
7.21301 2.06487 9.84535 -0.008465 -0.001130 -0.001466
7.33335 3.43409 10.41709 -0.000137 0.001782 0.003806
6.37301 4.24928 9.80990 -0.003589 0.001219 -0.004377
5.68036 3.45266 8.77417 0.004171 0.001183 -0.000562
6.17303 5.58107 10.16117 0.001215 -0.003130 -0.003313
7.05136 6.06278 11.12370 -0.003224 0.003939 -0.002424
8.03012 5.25446 11.70775 -0.001428 0.003233 0.000843
8.19609 3.90932 11.39856 -0.000249 0.002938 0.001782
8.88811 6.10645 12.55840 -0.003392 0.006935 -0.000292
7.24943 7.45603 11.60590 0.007212 0.003547 -0.001063
9.31333 8.56452 12.54857 0.006296 0.002160 -0.003924
10.31564 8.50376 0.05207 0.004638 -0.000244 0.005161
11.30877 9.47339 0.08327 -0.000551 -0.001952 -0.001140
11.28218 10.52804 12.64524 0.000328 -0.004004 0.000228
10.24719 10.63488 11.71641 0.007415 0.000811 -0.005319
9.26442 9.65172 11.66098 0.008453 0.002962 -0.001280
12.64163 11.96736 0.42359 0.007913 0.003046 0.000476
0.44362 12.09865 0.79744 0.002799 0.002102 0.005059
0.76468 12.49818 2.10078 0.000933 -0.001279 0.003448
13.27357 12.79913 2.99463 -0.000536 -0.001321 -0.011036
11.93929 12.77579 2.56483 -0.003667 0.004650 0.011715
11.61786 12.34645 1.29363 0.001298 0.003771 0.001303
12.61790 12.31976 5.28873 0.003702 -0.001331 -0.006975
12.67729 13.03108 6.57063 -0.000613 -0.000376 0.004103
0.19679 0.47624 6.50611 0.005001 0.007197 0.001188
0.67774 0.52967 5.08039 0.000038 -0.004854 0.005576
0.61840 1.16455 7.64118 -0.001836 0.000510 0.003489
13.38653 0.96133 8.79077 0.004330 0.009115 0.001012
12.22120 0.20012 8.76611 -0.000124 0.007762 -0.007546
11.85366 12.89130 7.67598 -0.004319 0.001608 -0.006690
11.52300 0.31035 10.05895 -0.004758 -0.000114 -0.005092
0.04719 1.48971 10.20503 0.018084 0.003310 -0.009047
11.98541 1.47677 12.21814 -0.010204 -0.002520 0.008920
10.63436 1.48887 12.61334 0.002536 -0.001258 -0.012457
10.26340 1.93467 0.41009 0.007279 0.002097 -0.000373
11.23143 2.40202 1.30020 0.006483 -0.000147 0.007037
12.57841 2.36658 0.93089 -0.001684 -0.002004 0.001550
12.95669 1.89579 13.14705 0.000919 0.000112 -0.002567
9.83053 3.39142 3.06084 -0.006117 0.003041 -0.006820
8.87867 4.03319 2.26089 -0.005210 0.002472 -0.003907
7.81042 4.71213 2.85430 0.000194 0.000491 -0.008628
7.68214 4.75467 4.24092 0.000419 -0.000518 0.002359
8.62886 4.09465 5.03746 0.002614 0.000977 0.002844
9.69159 3.41306 4.45712 -0.003607 0.002575 -0.005314
5.44392 5.37606 5.40470 0.004741 -0.003793 -0.000629
5.16418 6.51632 6.35310 -0.007229 -0.003607 -0.003744
6.27333 7.37083 6.34815 -0.008329 0.003962 -0.004772
7.22188 6.88322 5.32377 -0.005395 -0.006184 -0.000658
6.41482 8.45255 7.21429 -0.002320 0.000042 0.002661
5.34137 8.66047 8.06907 0.005732 0.002357 0.000306
4.18793 7.87441 8.02567 0.002083 -0.002086 0.001070
4.06747 6.76950 7.17855 -0.005551 0.001666 -0.000360
3.18289 8.49742 8.93503 -0.000190 -0.000741 0.002463
5.13947 9.76008 9.04353 0.001767 -0.005991 -0.005170
3.07483 10.78977 10.00929 -0.019941 0.002932 0.001908
1.71040 10.94114 9.73815 -0.010702 -0.009323 -0.004320
1.03585 12.10765 10.09007 0.002545 -0.007777 0.001631
1.73539 13.18905 10.63347 -0.000068 -0.004539 0.002812
3.06638 12.99614 11.01896 0.001330 -0.003512 0.002436
3.72921 11.80198 10.73375 -0.005076 -0.006326 -0.001038
1.49869 3.63879 10.04831 -0.003517 -0.002462 0.007910
0.09651 3.06536 10.20540 -0.004772 -0.007317 -0.009475
12.63604 3.59318 9.21928 0.013755 0.004787 0.001612
13.03287 4.30904 8.14092 0.000551 -0.001543 -0.000558
0.90394 4.53122 7.86083 -0.005319 0.000191 -0.009010
1.86276 4.18337 8.74896 -0.000609 -0.015122 0.008537
11.14399 5.87529 7.93313 -0.007223 0.007112 -0.002156
10.92825 6.99906 7.01582 -0.002386 0.000369 0.004162
11.57242 6.71545 5.80270 -0.000743 -0.001837 0.003018
12.36509 5.47344 5.98990 -0.003850 0.000330 0.003197
11.44200 7.54016 4.68741 0.001280 -0.003367 0.002458
10.67928 8.68394 4.90234 0.005832 -0.001095 0.005505
10.15466 9.01371 6.15420 0.004566 -0.001737 0.006069
10.23717 8.17783 7.25579 0.002376 -0.002230 0.005570
9.37506 10.26063 6.03038 0.001574 -0.002205 0.007728
10.14770 9.66967 3.92447 -0.005794 0.003404 0.002108
8.65793 11.69563 4.14895 -0.002494 -0.000498 -0.001748
7.86113 11.58155 3.00552 -0.005648 -0.003054 -0.005490
7.06505 12.65094 2.59369 0.002835 0.000184 0.001032
7.06766 0.36797 3.33927 0.004698 0.002043 0.002027
7.90855 0.49568 4.45038 0.005858 -0.000601 0.002080
8.70402 12.90740 4.85065 -0.000981 -0.001241 0.002251
5.61463 1.72453 1.94538 0.000815 0.004783 0.001494
4.42612 2.45211 2.05434 0.002510 0.003500 0.007781
3.78010 2.86438 0.89187 0.002712 -0.000357 0.003815
4.30084 2.54463 13.10499 -0.001440 0.002695 -0.000679
5.48637 1.81471 13.02023 -0.003932 -0.002562 -0.003449
6.16321 1.41132 0.69984 0.000198 -0.001911 0.004488
12.13105 6.88374 10.96120 -0.002859 -0.003192 0.000809
3.40639 8.49210 1.83520 0.004365 0.002061 0.000634
6.21385 2.15226 8.83992 -0.001207 -0.007352 -0.001836
8.45300 7.44470 12.35585 0.003454 0.003301 -0.000194
13.45373 13.01367 4.39360 -0.004248 -0.005561 -0.008419
12.34715 1.05448 10.90362 -0.011471 0.001976 0.008510
6.75666 5.63125 4.90031 -0.001125 -0.004406 -0.003827
3.78116 9.66651 9.47410 -0.012212 0.000316 0.004111
12.11400 5.04284 7.33824 -0.004811 0.001082 -0.003354
9.35487 10.57808 4.66842 -0.003536 0.001896 0.003937
3.80910 11.10194 6.71447 -0.006097 -0.001933 0.004287
12.24599 4.86924 12.12460 -0.004629 -0.001552 -0.006082
12.60858 8.98255 10.07657 -0.009226 -0.005069 -0.006576
3.10525 6.24368 2.44529 0.001423 0.002423 0.008215
3.32977 10.49045 0.59988 0.004291 0.000074 0.008695
12.31466 11.46927 12.63993 0.003529 0.005868 -0.010832
7.79757 1.04994 10.18268 0.001380 0.000548 0.006085
4.81940 3.82978 7.99054 0.011138 -0.005167 0.002787
9.80771 5.74300 13.27407 0.000284 0.003995 -0.002707
6.54054 8.42887 11.39573 -0.003078 -0.005432 -0.012918
10.98004 2.78068 2.61162 0.001362 -0.004965 -0.000246
12.00090 11.29115 5.04604 -0.002651 0.000738 -0.001685
1.50894 1.26382 4.57807 -0.000890 -0.007398 0.005277
10.41055 13.32263 10.30529 -0.002725 -0.002518 0.003785
2.26569 3.70546 11.01550 0.008891 -0.008877 -0.009311
1.23015 1.00446 10.84617 -0.005490 0.006756 -0.006087
4.74745 4.42651 5.11189 -0.005127 0.006674 0.008449
8.21960 7.44263 4.89004 0.000569 0.001385 0.000335
2.04536 8.09343 9.14745 0.006390 0.009244 0.000334
5.94987 10.60053 9.38723 0.002282 0.002449 -0.008228
6.23788 1.43836 3.14715 0.005538 0.003176 -0.000970
10.59483 5.66876 9.01411 -0.001150 -0.001657 0.001372
13.11407 4.91150 5.21039 -0.000465 -0.004817 0.001764
8.81581 10.87591 6.93491 -0.003229 -0.002671 -0.001101
10.29314 9.69256 2.71717 -0.000634 -0.001842 0.001622
1.35594 9.91093 11.91723 0.002142 -0.002984 -0.001458
1.04819 5.26624 0.47482 -0.000241 0.002736 0.004667
5.24617 10.35570 2.40641 0.005697 0.003451 -0.002003
5.41504 11.61686 4.53968 -0.000629 0.002912 -0.000192
2.23539 9.21958 6.19053 -0.003177 0.007471 0.002536
2.08198 7.94674 4.05977 -0.008161 -0.000929 0.003676
6.52117 11.57016 6.70214 0.006323 0.001870 0.002266
7.54605 0.08699 7.71533 0.000791 0.001571 0.003692
3.63779 1.72904 8.50234 -0.010648 0.004129 0.004222
2.60621 13.15741 7.49566 0.004354 0.000301 0.000087
5.41166 6.20156 9.69092 0.004672 -0.000454 -0.002249
8.97373 3.29967 11.85858 0.001978 -0.003398 0.003463
10.33417 7.69322 0.77217 0.005087 -0.000687 0.009210
12.08306 9.42515 0.84755 -0.001287 0.007945 -0.003526
10.20597 11.48484 11.03787 0.006512 -0.002983 -0.003817
8.46262 9.74325 10.92922 0.005389 -0.004795 -0.006241
1.23933 11.83937 0.09923 0.006664 -0.001983 0.004469
1.80780 12.53330 2.41661 0.000509 -0.005269 0.003159
11.14301 13.07057 3.24762 -0.004200 0.000664 0.000684
10.57800 12.27862 0.97698 0.003880 0.001698 0.004113
1.48383 1.82518 7.61006 -0.001149 -0.004800 0.003745
10.98716 12.22869 7.70616 -0.005172 -0.009532 -0.002509
9.87115 1.11278 11.93515 -0.013238 -0.000794 -0.008883
9.21472 1.89217 0.70264 -0.004877 0.003502 -0.004285
13.33400 2.68351 1.65176 0.000097 -0.000017 -0.006952
0.47808 1.85531 12.89780 -0.002306 0.001094 -0.002558
9.00733 4.07128 1.18246 -0.001790 -0.002149 0.000039
7.09157 5.24410 2.22936 -0.002943 0.003267 0.001761
8.53919 4.13962 6.12496 0.000130 0.004777 0.011854
10.44225 2.91112 5.06974 -0.001740 0.000677 -0.006087
7.28876 9.10398 7.22430 -0.005945 0.000127 0.004753
3.17292 6.15076 7.15735 -0.001851 -0.000491 -0.000002
1.13883 10.13714 9.28178 -0.007633 0.001956 -0.006097
13.50425 12.12686 9.92870 0.006359 -0.001012 0.000206
3.59142 0.32929 11.53584 0.005422 -0.002765 -0.000248
4.76920 11.68787 11.02698 0.000459 -0.005678 -0.003855
13.30475 3.36626 11.21541 0.008310 0.005643 0.000333
11.57934 3.42764 9.42644 0.010108 0.001131 -0.001943
1.17406 5.01135 6.92035 0.005731 0.003763 -0.014022
2.91574 4.39560 8.56762 -0.000768 0.000130 -0.007022
11.87647 7.29224 3.71834 -0.003429 -0.000180 0.000880
9.78474 8.42070 8.21785 0.003366 -0.001463 -0.004704
7.83833 10.64274 2.45282 0.001970 -0.005630 0.002498
6.40994 12.53407 1.73155 0.001929 0.000815 0.003795
7.89480 1.43340 5.00204 0.001249 0.001789 0.003270
9.33560 13.00405 5.73151 0.001883 -0.002553 0.003194
4.04211 2.69999 3.04479 0.000585 0.004025 0.005886
2.86199 3.44841 0.97299 -0.000673 -0.000637 0.002311
5.90331 1.54118 12.05085 -0.004393 -0.006461 -0.005019
7.10185 0.86435 0.61955 -0.004990 -0.001110 -0.003199
11.34803 6.63066 10.34999 -0.001204 -0.003406 0.000726
3.77853 2.86924 12.20698 -0.005397 0.000875 -0.002558
-----------------------------------------------------------------------------------
total drift: -0.028046 -0.030487 0.043369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6137281587 eV
energy without entropy= -1428.6624688283 energy(sigma->0) = -1428.62997505
d Force = 0.3119964E-03[ 0.200E-03, 0.424E-03] d Energy = 0.3108668E-03 0.113E-05
d Force =-0.1124981E+01[-0.113E+01,-0.112E+01] d Ewald =-0.1124980E+01-0.622E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000311 1 .order -0.000312 -0.000424 -0.000200
(g-gl).g = 0.113E-02 g.g = 0.178E-02 gl.gl = 0.206E-02
g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.186E-03
gamma = 0.54726
trial = 0.22594
opt step = 0.42716 (harmonic = 0.42716) maximal distance =0.00143932
next E = -1428.613818 (d E = -0.00040)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2192274E-04 (-0.3366920E-02)
number of electron 691.9999989 magnetization
augmentation part 29.5077696 magnetization
free energy = -0.142861375766E+04 energy without entropy= -0.142866244976E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.5610206E-04 (-0.7230293E-04)
number of electron 691.9999989 magnetization
augmentation part 29.5077951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
1.0109
free energy = -0.142861381376E+04 energy without entropy= -0.142866251732E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4985486E-05 (-0.1888397E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5077951 magnetization
free energy = -0.142861380878E+04 energy without entropy= -0.142866249903E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1513 2 -55.2397 3 -55.2564 4 -57.1725 5 -55.1020
6 -55.3056 7 -55.3226 8 -55.2076 9 -57.2453 10 -57.2650
11 -55.3580 12 -54.4427 13 -54.3250 14 -55.8759 15 -54.3785
16 -54.4934 17 -55.6884 18 -54.2674 19 -54.3655 20 -55.4126
21 -54.4165 22 -54.2581 23 -57.4330 24 -55.5439 25 -55.5408
26 -57.4784 27 -55.4439 28 -55.5500 29 -55.5151 30 -55.3644
31 -57.4103 32 -57.4554 33 -55.3293 34 -54.1320 35 -54.0860
36 -55.4452 37 -53.8968 38 -54.1577 39 -55.5869 40 -54.1548
41 -54.3230 42 -55.2712 43 -54.2818 44 -54.1395 45 -57.3181
46 -55.3449 47 -55.4270 48 -57.3141 49 -55.2964 50 -55.4990
51 -55.2660 52 -55.2132 53 -56.9566 54 -57.5096 55 -55.3887
56 -54.2164 57 -54.3076 58 -55.7169 59 -54.1918 60 -54.2894
61 -55.9994 62 -54.4028 63 -54.5792 64 -55.4230 65 -54.6824
66 -54.5275 67 -57.2373 68 -55.4074 69 -55.4054 70 -57.2968
71 -55.2452 72 -55.3511 73 -55.3986 74 -55.3293 75 -57.3403
76 -57.1835 77 -55.3262 78 -54.1846 79 -54.2398 80 -55.7638
81 -54.1488 82 -54.2031 83 -56.4585 84 -55.0462 85 -55.0428
86 -56.0556 87 -55.1923 88 -54.6331 89 -57.8780 90 -55.6083
91 -55.6154 92 -57.7302 93 -55.4233 94 -55.4496 95 -55.4317
96 -55.4100 97 -57.3555 98 -57.3026 99 -55.4576 100 -54.5544
101 -54.4421 102 -55.8729 103 -54.3242 104 -54.5328 105 -55.4733
106 -53.8006 107 -53.8625 108 -53.6687 109 -53.9942 110 -54.0603
111 -70.2741 112 -70.6215 113 -70.9180 114 -70.8792 115 -70.7015
116 -70.5772 117 -70.6107 118 -70.7066 119 -71.1997 120 -70.8043
121 -77.2658 122 -75.8438 123 -75.8179 124 -75.9479 125 -76.0027
126 -76.8722 127 -76.1058 128 -76.1980 129 -76.1511 130 -76.1579
131 -77.3162 132 -76.0953 133 -75.9481 134 -75.5387 135 -75.7584
136 -77.1965 137 -75.8682 138 -76.0329 139 -76.0245 140 -75.8898
141 -77.1395 142 -76.6975 143 -76.4519 144 -76.0699 145 -75.9928
146 -37.9629 147 -38.1145 148 -37.6283 149 -37.6382 150 -37.7601
151 -37.7714 152 -37.4887 153 -37.5110 154 -37.7510 155 -37.6549
156 -38.4164 157 -38.2272 158 -37.2936 159 -37.4232 160 -36.9693
161 -37.2913 162 -37.3450 163 -37.4320 164 -37.5859 165 -37.4473
166 -38.2958 167 -38.1329 168 -37.2555 169 -37.7272 170 -37.4159
171 -37.4448 172 -37.6383 173 -37.7374 174 -38.0442 175 -37.8812
176 -38.1792 177 -38.2721 178 -37.2812 179 -37.6833 180 -37.3783
181 -37.2127 182 -37.8838 183 -38.1130 184 -38.1895 185 -37.7523
186 -38.3370 187 -38.3703 188 -37.7125 189 -37.7553 190 -37.6081
191 -37.8227 192 -36.8946 193 -37.0522 194 -37.3489 195 -37.5841
196 -39.8522 197 -36.8285
E-fermi : -0.4019 XC(G=0): -7.3471 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9903 2.00000
2 -22.6722 2.00000
3 -22.6595 2.00000
4 -22.6280 2.00000
5 -22.6272 2.00000
6 -22.5780 2.00000
7 -22.5636 2.00000
8 -22.5364 2.00000
9 -22.4674 2.00000
10 -22.4452 2.00000
11 -22.4097 2.00000
12 -22.3989 2.00000
13 -22.3552 2.00000
14 -22.2934 2.00000
15 -22.2242 2.00000
16 -22.1058 2.00000
17 -22.0876 2.00000
18 -21.9820 2.00000
19 -21.9326 2.00000
20 -21.8957 2.00000
21 -21.8859 2.00000
22 -21.8758 2.00000
23 -21.8023 2.00000
24 -21.7405 2.00000
25 -21.4872 2.00000
26 -20.2775 2.00000
27 -19.9538 2.00000
28 -19.8920 2.00000
29 -19.8752 2.00000
30 -19.7744 2.00000
31 -19.7358 2.00000
32 -19.7346 2.00000
33 -19.7018 2.00000
34 -19.6556 2.00000
35 -19.3858 2.00000
36 -18.1634 2.00000
37 -18.1066 2.00000
38 -17.9752 2.00000
39 -17.9354 2.00000
40 -17.7562 2.00000
41 -17.2840 2.00000
42 -17.1372 2.00000
43 -17.1195 2.00000
44 -16.9787 2.00000
45 -16.9079 2.00000
46 -16.8495 2.00000
47 -16.7698 2.00000
48 -16.6939 2.00000
49 -16.5959 2.00000
50 -16.4091 2.00000
51 -16.0227 2.00000
52 -15.9583 2.00000
53 -15.8648 2.00000
54 -15.7566 2.00000
55 -15.6252 2.00000
56 -15.3645 2.00000
57 -15.2732 2.00000
58 -15.2577 2.00000
59 -15.0724 2.00000
60 -15.0122 2.00000
61 -14.9919 2.00000
62 -14.7855 2.00000
63 -14.7542 2.00000
64 -14.7268 2.00000
65 -14.4262 2.00000
66 -14.3380 2.00000
67 -14.2967 2.00000
68 -14.2231 2.00000
69 -14.2004 2.00000
70 -14.1778 2.00000
71 -14.0879 2.00000
72 -14.0326 2.00000
73 -13.9911 2.00000
74 -13.9734 2.00000
75 -13.9302 2.00000
76 -13.8723 2.00000
77 -13.7173 2.00000
78 -13.6504 2.00000
79 -13.4962 2.00000
80 -13.3892 2.00000
81 -13.0453 2.00000
82 -12.9237 2.00000
83 -12.8851 2.00000
84 -12.7920 2.00000
85 -12.6659 2.00000
86 -12.5695 2.00000
87 -12.5551 2.00000
88 -12.5066 2.00000
89 -12.4513 2.00000
90 -12.2902 2.00000
91 -12.1750 2.00000
92 -12.0038 2.00000
93 -11.9728 2.00000
94 -11.7447 2.00000
95 -11.7077 2.00000
96 -11.6245 2.00000
97 -11.4645 2.00000
98 -11.4519 2.00000
99 -11.3248 2.00000
100 -11.2127 2.00000
101 -11.1713 2.00000
102 -11.0746 2.00000
103 -11.0441 2.00000
104 -10.9976 2.00000
105 -10.9774 2.00000
106 -10.9012 2.00000
107 -10.8376 2.00000
108 -10.6901 2.00000
109 -10.6525 2.00000
110 -10.5731 2.00000
111 -10.5492 2.00000
112 -10.5318 2.00000
113 -10.4242 2.00000
114 -10.3795 2.00000
115 -10.3388 2.00000
116 -10.2712 2.00000
117 -10.2678 2.00000
118 -10.2051 2.00000
119 -10.1871 2.00000
120 -10.1061 2.00000
121 -10.0566 2.00000
122 -10.0071 2.00000
123 -9.9223 2.00000
124 -9.8022 2.00000
125 -9.7152 2.00000
126 -9.5738 2.00000
127 -9.4749 2.00000
128 -9.4214 2.00000
129 -9.3318 2.00000
130 -9.2213 2.00000
131 -9.1762 2.00000
132 -9.1182 2.00000
133 -9.0987 2.00000
134 -9.0436 2.00000
135 -8.9516 2.00000
136 -8.8623 2.00000
137 -8.8197 2.00000
138 -8.8043 2.00000
139 -8.7906 2.00000
140 -8.7080 2.00000
141 -8.6977 2.00000
142 -8.4682 2.00000
143 -8.4046 2.00000
144 -8.3510 2.00000
145 -8.2839 2.00000
146 -8.1403 2.00000
147 -8.1055 2.00000
148 -8.0830 2.00000
149 -8.0121 2.00000
150 -7.9048 2.00000
151 -7.8626 2.00000
152 -7.8439 2.00000
153 -7.7989 2.00000
154 -7.7883 2.00000
155 -7.7124 2.00000
156 -7.6711 2.00000
157 -7.6266 2.00000
158 -7.5733 2.00000
159 -7.5258 2.00000
160 -7.4255 2.00000
161 -7.3898 2.00000
162 -7.3441 2.00000
163 -7.2983 2.00000
164 -7.2164 2.00000
165 -7.1955 2.00000
166 -7.1598 2.00000
167 -7.1406 2.00000
168 -7.1222 2.00000
169 -7.1168 2.00000
170 -7.1000 2.00000
171 -7.0551 2.00000
172 -7.0339 2.00000
173 -7.0230 2.00000
174 -7.0043 2.00000
175 -6.9637 2.00000
176 -6.9368 2.00000
177 -6.9137 2.00000
178 -6.8903 2.00000
179 -6.8561 2.00000
180 -6.8239 2.00000
181 -6.8140 2.00000
182 -6.7961 2.00000
183 -6.7489 2.00000
184 -6.7428 2.00000
185 -6.6914 2.00000
186 -6.6864 2.00000
187 -6.6597 2.00000
188 -6.6374 2.00000
189 -6.5905 2.00000
190 -6.5731 2.00000
191 -6.5253 2.00000
192 -6.4780 2.00000
193 -6.4597 2.00000
194 -6.4401 2.00000
195 -6.3993 2.00000
196 -6.3800 2.00000
197 -6.3778 2.00000
198 -6.3556 2.00000
199 -6.3362 2.00000
200 -6.2942 2.00000
201 -6.2692 2.00000
202 -6.2278 2.00000
203 -6.1965 2.00000
204 -6.1825 2.00000
205 -6.1470 2.00000
206 -6.1275 2.00000
207 -6.1061 2.00000
208 -6.0976 2.00000
209 -6.0517 2.00000
210 -6.0284 2.00000
211 -6.0055 2.00000
212 -5.9938 2.00000
213 -5.9517 2.00000
214 -5.9439 2.00000
215 -5.9202 2.00000
216 -5.9067 2.00000
217 -5.8911 2.00000
218 -5.8698 2.00000
219 -5.8525 2.00000
220 -5.8275 2.00000
221 -5.7998 2.00000
222 -5.7696 2.00000
223 -5.7568 2.00000
224 -5.7124 2.00000
225 -5.6942 2.00000
226 -5.6833 2.00000
227 -5.6391 2.00000
228 -5.6176 2.00000
229 -5.5771 2.00000
230 -5.5516 2.00000
231 -5.5326 2.00000
232 -5.5203 2.00000
233 -5.5166 2.00000
234 -5.4617 2.00000
235 -5.4512 2.00000
236 -5.3998 2.00000
237 -5.3794 2.00000
238 -5.3591 2.00000
239 -5.3302 2.00000
240 -5.3101 2.00000
241 -5.2857 2.00000
242 -5.2567 2.00000
243 -5.2401 2.00000
244 -5.2094 2.00000
245 -5.1914 2.00000
246 -5.1795 2.00000
247 -5.1196 2.00000
248 -5.1031 2.00000
249 -5.0942 2.00000
250 -5.0781 2.00000
251 -5.0581 2.00000
252 -5.0133 2.00000
253 -4.9803 2.00000
254 -4.9663 2.00000
255 -4.9403 2.00000
256 -4.9194 2.00000
257 -4.8534 2.00000
258 -4.8426 2.00000
259 -4.8194 2.00000
260 -4.7842 2.00000
261 -4.7708 2.00000
262 -4.7388 2.00000
263 -4.6955 2.00000
264 -4.6442 2.00000
265 -4.6307 2.00000
266 -4.5635 2.00000
267 -4.4926 2.00000
268 -4.4005 2.00000
269 -4.3435 2.00000
270 -4.3179 2.00000
271 -4.2951 2.00000
272 -4.1478 2.00000
273 -4.1457 2.00000
274 -4.1113 2.00000
275 -4.0807 2.00000
276 -3.9928 2.00000
277 -3.9914 2.00000
278 -3.8704 2.00000
279 -3.8155 2.00000
280 -3.7140 2.00000
281 -3.6080 2.00000
282 -3.5655 2.00000
283 -3.4522 2.00000
284 -3.4455 2.00000
285 -3.4247 2.00000
286 -3.4078 2.00000
287 -3.2720 2.00000
288 -3.1364 2.00000
289 -3.0666 2.00000
290 -2.9888 2.00000
291 -2.9336 2.00000
292 -2.9065 2.00000
293 -2.8750 2.00000
294 -2.8712 2.00000
295 -2.8499 2.00000
296 -2.8141 2.00000
297 -2.7853 2.00000
298 -2.7569 2.00000
299 -2.7442 2.00000
300 -2.6832 2.00000
301 -2.6385 2.00000
302 -2.6289 2.00000
303 -2.6014 2.00000
304 -2.5634 2.00000
305 -2.5173 2.00000
306 -2.4954 2.00000
307 -2.4757 2.00000
308 -2.3926 2.00000
309 -2.3806 2.00000
310 -2.3740 2.00000
311 -2.3582 2.00000
312 -2.3223 2.00000
313 -2.3025 2.00000
314 -2.2947 2.00000
315 -2.2373 2.00000
316 -2.2228 2.00000
317 -2.1917 2.00000
318 -2.0781 2.00000
319 -1.9919 2.00000
320 -1.9414 2.00000
321 -1.8980 2.00000
322 -1.8646 2.00000
323 -1.8514 2.00000
324 -1.8192 2.00000
325 -1.8080 2.00000
326 -1.7953 2.00000
327 -1.7787 2.00000
328 -1.7475 2.00000
329 -1.6899 2.00000
330 -1.6484 2.00000
331 -1.6430 2.00000
332 -1.5653 2.00000
333 -1.5557 2.00000
334 -1.5090 2.00000
335 -1.5009 2.00000
336 -1.4725 2.00000
337 -1.4569 2.00000
338 -1.4146 2.00000
339 -1.3942 2.00000
340 -1.3180 2.00000
341 -1.2121 2.00000
342 -0.9009 2.00236
343 -0.7287 2.04300
344 -0.6538 2.07056
345 -0.5602 1.97584
346 -0.5386 1.90824
347 0.4887 -0.00000
348 0.5846 -0.00000
349 0.7843 -0.00000
350 0.8416 -0.00000
351 1.0214 -0.00000
352 1.1498 -0.00000
353 1.6050 -0.00000
354 1.6200 -0.00000
355 1.7692 -0.00000
356 1.7941 -0.00000
357 1.8450 -0.00000
358 1.9082 -0.00000
359 1.9266 -0.00000
360 2.1121 -0.00000
361 2.1735 -0.00000
362 2.6807 -0.00000
363 2.9176 -0.00000
364 3.0144 -0.00000
365 3.0252 -0.00000
366 3.0792 -0.00000
367 3.1675 -0.00000
368 3.1914 -0.00000
369 3.2256 -0.00000
370 3.3038 -0.00000
371 3.3154 -0.00000
372 3.3568 -0.00000
373 3.3817 -0.00000
374 3.4766 -0.00000
375 3.5455 -0.00000
376 3.5493 -0.00000
377 3.5876 -0.00000
378 3.6121 -0.00000
379 3.6868 -0.00000
380 3.7770 -0.00000
381 3.8145 -0.00000
382 3.9907 -0.00000
383 4.0725 -0.00000
384 4.1677 -0.00000
385 4.3956 -0.00000
386 4.5646 -0.00000
387 4.6005 -0.00000
388 4.6300 -0.00000
389 4.6535 -0.00000
390 4.6688 -0.00000
391 4.7229 -0.00000
392 4.7584 -0.00000
393 4.7974 -0.00000
394 4.8205 -0.00000
395 4.8672 -0.00000
396 4.9358 0.00000
397 4.9558 0.00000
398 4.9836 0.00000
399 5.0060 0.00000
400 5.0273 0.00000
401 5.0407 0.00000
402 5.0873 0.00000
403 5.1044 0.00000
404 5.1351 0.00000
405 5.2189 0.00000
406 5.2412 0.00000
407 5.3640 0.00000
408 5.4124 0.00000
409 5.4600 0.00000
410 5.5270 0.00000
411 5.5999 0.00000
412 5.6607 0.00000
413 5.7003 0.00000
414 5.7966 0.00000
415 5.8729 0.00000
416 5.9391 0.00000
417 5.9817 0.00000
418 6.0789 0.00000
419 6.1453 0.00000
420 6.1675 0.00000
421 6.2105 0.00000
422 6.2736 0.00000
423 6.3226 0.00000
424 6.3560 0.00000
425 6.3632 0.00000
426 6.4281 0.00000
427 6.5090 0.00000
428 6.5574 0.00000
429 6.5915 0.00000
430 6.6676 0.00000
431 6.7003 0.00000
432 6.7148 0.00000
433 6.7280 0.00000
434 6.7756 0.00000
435 6.7892 0.00000
436 6.8490 0.00000
437 6.8804 0.00000
438 6.9131 0.00000
439 6.9319 0.00000
440 6.9956 0.00000
441 7.0001 0.00000
442 7.0313 0.00000
443 7.0757 0.00000
444 7.1318 0.00000
445 7.1409 0.00000
446 7.1745 0.00000
447 7.1924 0.00000
448 7.2222 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.451 -0.029 -0.312 -0.105 -0.003 -0.070
-4.357 2.232 0.285 0.051 0.239 0.067 0.002 0.045
-0.451 0.285 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.398 0.207 -0.039 0.119 0.027
-0.312 0.239 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3735.68636 113.04081 -2963.31120 -197.90808 2268.56164 1117.23449
Hartree 6044.18652 9691.05152 6537.86757 -318.74519 1159.53734 203.91848
E(xc) -2772.35307 -2774.42967 -2772.16434 0.97847 5.80640 4.89472
Local -10936.99020-18527.61084-12263.49648 543.27656 -3356.43356 -1241.68124
n-local -1260.11035 -1258.58029 -1257.78512 -8.15677 0.00062 -5.22386
augment 137.09125 139.34680 140.81990 -0.36587 2.26483 0.26362
Kinetic 11608.17370 11704.63344 11663.11796 -16.84529 -81.15323 -74.96584
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8741212 -16.7338503 -19.1373343 2.2338267 -1.4159664 4.4403726
in kB -12.9615867 -10.9135518 -12.4810660 1.4568664 -0.9234708 2.8959406
external PRESSURE = -12.1187348 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.482E+02 -.129E+02 -.766E+02 0.518E+02 0.140E+02 0.788E+02 -.354E+01 -.114E+01 -.225E+01 0.495E-03 -.707E-04 -.604E-03
-.557E+02 0.705E+02 -.960E+02 0.563E+02 -.712E+02 0.966E+02 -.517E+00 0.659E+00 -.587E+00 0.245E-04 0.447E-03 -.130E-03
-.522E+02 -.252E+02 -.188E+02 0.528E+02 0.263E+02 0.186E+02 -.603E+00 -.105E+01 0.206E+00 -.449E-03 0.149E-02 -.170E-03
-.292E+02 -.319E+01 -.339E+01 0.327E+02 0.402E+01 0.603E+01 -.355E+01 -.840E+00 -.264E+01 -.483E-04 0.390E-03 0.492E-03
-.550E+02 -.762E+02 -.412E+01 0.551E+02 0.796E+02 0.245E+01 -.166E+00 -.338E+01 0.167E+01 -.854E-03 0.128E-02 -.322E-03
-.601E+02 -.778E+01 0.271E+01 0.596E+02 0.826E+01 -.385E+01 0.528E+00 -.487E+00 0.114E+01 -.117E-03 0.846E-04 0.544E-03
-.403E+02 0.109E+03 -.430E+02 0.398E+02 -.111E+03 0.428E+02 0.452E+00 0.108E+01 0.278E+00 0.400E-03 0.961E-03 -.226E-03
-.359E+02 0.149E+03 -.125E+03 0.357E+02 -.152E+03 0.126E+03 0.260E+00 0.294E+01 -.119E+01 0.351E-03 0.440E-03 -.714E-03
-.102E+02 0.700E+02 0.267E+02 0.772E+01 -.708E+02 -.301E+02 0.252E+01 0.799E+00 0.347E+01 0.121E-02 -.747E-03 -.105E-02
-.451E+02 0.226E+02 0.223E+02 0.422E+02 -.246E+02 -.251E+02 0.288E+01 0.194E+01 0.286E+01 0.264E-03 0.183E-03 -.925E-03
-.335E+02 0.229E+02 0.822E+01 0.349E+02 -.204E+02 -.268E+01 -.133E+01 -.252E+01 -.555E+01 0.286E-03 -.180E-02 -.772E-03
-.981E+02 -.437E+02 0.117E+03 0.996E+02 0.444E+02 -.118E+03 -.152E+01 -.681E+00 0.128E+01 0.197E-02 0.279E-03 -.276E-03
-.621E+02 -.900E+02 0.925E+02 0.640E+02 0.915E+02 -.931E+02 -.195E+01 -.145E+01 0.601E+00 0.620E-03 -.191E-03 0.602E-03
0.357E+02 -.353E+01 0.101E+03 -.358E+02 0.295E+00 -.108E+03 0.125E+00 0.324E+01 0.674E+01 0.110E-02 -.123E-03 0.149E-02
0.147E+03 0.608E+02 -.552E+01 -.149E+03 -.614E+02 0.657E+01 0.135E+01 0.611E+00 -.105E+01 0.392E-03 -.207E-02 0.967E-03
0.129E+03 0.997E+02 0.388E+01 -.131E+03 -.101E+03 -.385E+01 0.146E+01 0.905E+00 -.116E-01 0.254E-03 -.244E-02 0.721E-03
-.133E+02 -.724E+02 0.712E+02 0.169E+02 0.790E+02 -.695E+02 -.362E+01 -.655E+01 -.171E+01 -.128E-02 -.198E-02 -.318E-05
-.104E+03 0.101E+02 0.629E+02 0.106E+03 -.117E+02 -.632E+02 -.194E+01 0.160E+01 0.268E+00 0.783E-03 -.142E-02 -.533E-03
-.140E+03 -.165E+02 0.233E+02 0.143E+03 0.161E+02 -.236E+02 -.226E+01 0.419E+00 0.324E+00 0.327E-03 0.324E-03 -.106E-02
-.261E+02 -.257E+01 0.363E+02 0.236E+02 -.279E+01 -.395E+02 0.253E+01 0.536E+01 0.315E+01 0.605E-03 0.253E-03 -.909E-03
0.630E+02 -.841E+02 0.125E+02 -.644E+02 0.850E+02 -.117E+02 0.144E+01 -.823E+00 -.726E+00 -.501E-03 -.272E-03 -.352E-03
0.924E+02 -.606E+02 0.643E+02 -.944E+02 0.607E+02 -.643E+02 0.199E+01 -.548E-01 0.565E-01 -.121E-02 -.125E-02 0.753E-03
-.346E+02 -.163E+02 -.263E+02 0.355E+02 0.198E+02 0.286E+02 -.931E+00 -.353E+01 -.233E+01 0.529E-03 -.925E-03 -.202E-02
-.428E+02 0.292E+02 -.469E+02 0.438E+02 -.291E+02 0.478E+02 -.952E+00 -.335E-01 -.914E+00 0.861E-03 0.698E-03 -.133E-02
0.352E+02 -.469E+02 -.114E+02 -.356E+02 0.480E+02 0.117E+02 0.473E+00 -.110E+01 -.333E+00 0.103E-02 -.541E-03 -.545E-03
-.289E+02 -.312E+02 -.227E+02 0.304E+02 0.341E+02 0.256E+02 -.157E+01 -.296E+01 -.295E+01 0.640E-03 -.178E-03 -.177E-02
0.107E+03 -.650E+02 -.275E+01 -.109E+03 0.668E+02 0.148E+01 0.231E+01 -.180E+01 0.127E+01 0.446E-04 -.682E-03 0.160E-02
0.989E+02 -.195E+02 -.287E+02 -.998E+02 0.195E+02 0.280E+02 0.893E+00 0.347E-02 0.761E+00 -.119E-02 -.140E-02 0.972E-03
0.293E+02 0.530E+02 -.657E+02 -.290E+02 -.543E+02 0.656E+02 -.388E+00 0.125E+01 0.117E+00 -.101E-02 0.191E-03 -.208E-04
-.473E+02 0.839E+02 -.775E+02 0.498E+02 -.861E+02 0.792E+02 -.247E+01 0.215E+01 -.167E+01 -.118E-03 0.315E-03 -.183E-02
0.831E+02 0.262E+02 -.411E+02 -.851E+02 -.291E+02 0.386E+02 0.205E+01 0.298E+01 0.247E+01 -.934E-03 0.215E-03 0.146E-02
0.662E+02 0.176E+02 -.496E+02 -.675E+02 -.213E+02 0.479E+02 0.129E+01 0.373E+01 0.173E+01 -.119E-02 0.356E-03 0.345E-02
0.791E+02 -.560E+02 -.584E+02 -.749E+02 0.615E+02 0.592E+02 -.418E+01 -.549E+01 -.864E+00 -.194E-02 0.398E-03 0.200E-02
0.270E+02 0.597E+02 -.142E+03 -.266E+02 -.610E+02 0.145E+03 -.405E+00 0.133E+01 -.251E+01 -.567E-03 -.595E-04 0.142E-02
-.398E+02 0.547E+02 -.126E+03 0.409E+02 -.552E+02 0.127E+03 -.107E+01 0.463E+00 -.148E+01 -.700E-03 -.337E-03 0.403E-03
0.710E+02 0.120E+02 -.273E+01 -.764E+02 -.167E+02 0.249E+01 0.541E+01 0.469E+01 0.247E+00 -.202E-03 0.130E-03 0.204E-02
0.117E+03 -.869E+02 0.779E+02 -.117E+03 0.895E+02 -.801E+02 0.623E+00 -.259E+01 0.214E+01 -.339E-02 0.135E-02 0.937E-03
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.817E+02 -.682E+02 0.107E+01 -.959E+00 0.206E+01 -.245E-02 0.198E-02 0.230E-02
-.420E+02 -.877E+01 -.548E+02 0.437E+02 0.110E+02 0.612E+02 -.169E+01 -.223E+01 -.640E+01 -.596E-03 -.468E-03 -.499E-03
-.163E+03 0.315E+01 0.267E+01 0.165E+03 -.379E+01 -.381E+01 -.202E+01 0.642E+00 0.114E+01 0.225E-02 0.908E-03 -.998E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.246E+02 -.219E+01 0.382E+00 -.126E+00 0.214E-02 0.791E-03 -.335E-03
-.769E+02 -.298E+02 0.195E+02 0.762E+02 0.288E+02 -.260E+02 0.701E+00 0.985E+00 0.650E+01 0.598E-03 0.726E-03 0.214E-02
0.807E+02 -.509E+02 -.402E+02 -.821E+02 0.514E+02 0.408E+02 0.140E+01 -.493E+00 -.646E+00 -.196E-02 0.529E-03 0.120E-02
0.130E+03 -.103E+02 -.153E+02 -.132E+03 0.106E+02 0.150E+02 0.213E+01 -.246E+00 0.301E+00 -.141E-02 -.349E-03 -.251E-03
-.293E+02 -.792E+01 -.352E+02 0.290E+02 0.989E+01 0.391E+02 0.242E+00 -.198E+01 -.389E+01 -.167E-03 -.700E-03 0.582E-03
0.485E+02 0.301E+02 0.854E+01 -.493E+02 -.303E+02 -.754E+01 0.836E+00 0.291E+00 -.985E+00 0.369E-03 0.209E-02 0.390E-03
-.522E+02 -.605E+02 0.583E+02 0.529E+02 0.615E+02 -.578E+02 -.636E+00 -.969E+00 -.465E+00 -.226E-02 0.318E-03 -.116E-03
-.406E+02 -.480E+02 0.124E+02 0.399E+02 0.487E+02 -.831E+01 0.739E+00 -.688E+00 -.409E+01 -.594E-03 0.149E-02 0.598E-04
-.103E+03 -.786E+02 0.987E+02 0.105E+03 0.804E+02 -.989E+02 -.243E+01 -.184E+01 0.128E+00 -.169E-02 0.172E-02 0.156E-02
-.198E+02 -.178E+02 0.920E+02 0.206E+02 0.177E+02 -.927E+02 -.778E+00 0.760E-01 0.614E+00 0.118E-02 0.131E-02 -.136E-02
0.114E+03 0.452E+02 0.795E+02 -.115E+03 -.459E+02 -.798E+02 0.902E+00 0.698E+00 0.307E+00 -.228E-03 -.463E-03 -.938E-03
0.139E+03 0.834E+02 0.270E+02 -.141E+03 -.856E+02 -.268E+02 0.258E+01 0.224E+01 -.258E+00 0.160E-03 0.130E-02 0.291E-03
0.745E+02 0.295E+02 0.625E+02 -.732E+02 -.306E+02 -.661E+02 -.122E+01 0.117E+01 0.359E+01 0.540E-03 -.329E-03 -.107E-02
-.180E+02 -.451E+02 0.122E+02 0.170E+02 0.485E+02 -.167E+02 0.989E+00 -.340E+01 0.452E+01 0.525E-03 0.535E-03 0.183E-03
0.373E+02 -.163E+02 -.690E+02 -.390E+02 0.180E+02 0.747E+02 0.170E+01 -.176E+01 -.571E+01 0.249E-02 0.242E-03 -.496E-03
0.161E+03 0.213E+02 0.522E+01 -.163E+03 -.220E+02 -.676E+01 0.242E+01 0.740E+00 0.152E+01 -.191E-02 -.104E-02 -.175E-03
0.157E+03 0.158E+02 -.276E+02 -.159E+03 -.164E+02 0.274E+02 0.153E+01 0.611E+00 0.256E+00 -.199E-02 -.104E-02 0.181E-02
-.152E+02 -.379E+02 -.258E+02 0.169E+02 0.361E+02 0.185E+02 -.176E+01 0.180E+01 0.728E+01 0.857E-03 0.232E-03 0.300E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.707E+00 -.864E+00 0.938E-03 0.286E-03 0.302E-02
-.145E+03 -.394E+02 -.996E+02 0.147E+03 0.391E+02 0.999E+02 -.227E+01 0.277E+00 -.352E+00 0.247E-02 -.516E-03 -.194E-02
0.292E+01 -.251E+02 -.157E+02 -.895E+01 0.286E+02 0.181E+02 0.602E+01 -.344E+01 -.244E+01 0.920E-03 -.940E-04 0.745E-03
0.373E+02 -.370E+02 0.105E+03 -.377E+02 0.376E+02 -.107E+03 0.462E+00 -.538E+00 0.262E+01 0.708E-03 0.440E-03 0.222E-02
0.973E+02 -.621E+02 0.128E+03 -.982E+02 0.630E+02 -.129E+03 0.884E+00 -.924E+00 0.110E+01 0.431E-03 -.153E-03 0.152E-02
0.310E+02 0.405E+02 0.478E+02 -.274E+02 -.444E+02 -.508E+02 -.364E+01 0.387E+01 0.305E+01 -.196E-03 -.935E-03 -.478E-03
-.170E+02 0.505E+02 -.115E+03 0.170E+02 -.503E+02 0.116E+03 0.406E-01 -.207E+00 -.922E+00 0.651E-03 -.128E-02 0.399E-04
-.759E+02 0.543E+02 -.954E+02 0.769E+02 -.551E+02 0.965E+02 -.983E+00 0.797E+00 -.115E+01 -.345E-03 -.224E-04 0.123E-02
0.564E+02 -.169E+01 0.400E+02 -.580E+02 0.440E+01 -.372E+02 0.169E+01 -.270E+01 -.281E+01 0.707E-03 -.586E-03 -.134E-02
0.829E+02 0.516E+02 0.434E+02 -.840E+02 -.522E+02 -.430E+02 0.110E+01 0.554E+00 -.405E+00 -.269E-03 0.277E-03 0.330E-03
-.301E+02 -.226E+02 0.196E+02 0.303E+02 0.236E+02 -.189E+02 -.164E+00 -.956E+00 -.678E+00 0.733E-04 -.355E-03 -.754E-03
0.396E+02 -.100E+02 0.202E+02 -.420E+02 0.117E+02 -.172E+02 0.244E+01 -.176E+01 -.306E+01 -.591E-03 -.398E-03 -.160E-02
-.117E+03 -.448E+02 -.482E+01 0.119E+03 0.469E+02 0.476E+01 -.266E+01 -.213E+01 0.627E-01 -.550E-03 -.130E-03 0.125E-03
-.795E+02 0.190E+02 -.189E+02 0.805E+02 -.187E+02 0.185E+02 -.107E+01 -.261E+00 0.353E+00 0.651E-03 -.751E-03 -.121E-02
0.581E+02 0.927E+02 0.509E+00 -.587E+02 -.934E+02 -.125E+01 0.575E+00 0.763E+00 0.742E+00 0.193E-02 0.704E-03 -.185E-03
0.139E+03 0.972E+02 0.390E+02 -.141E+03 -.990E+02 -.392E+02 0.239E+01 0.178E+01 0.192E+00 0.229E-02 -.495E-03 -.141E-02
-.730E+01 0.753E+02 0.296E+01 0.976E+01 -.776E+02 -.566E+01 -.246E+01 0.224E+01 0.269E+01 0.180E-03 0.372E-04 -.479E-04
-.530E+02 0.452E+02 -.433E+02 0.543E+02 -.481E+02 0.404E+02 -.120E+01 0.288E+01 0.294E+01 -.528E-03 0.107E-02 0.129E-02
-.188E+02 0.122E+01 -.747E+02 0.158E+02 0.410E+01 0.768E+02 0.299E+01 -.533E+01 -.210E+01 0.204E-02 0.714E-03 0.451E-03
0.769E+02 0.656E+02 0.534E+02 -.787E+02 -.673E+02 -.549E+02 0.176E+01 0.162E+01 0.147E+01 0.266E-03 0.112E-02 0.831E-03
0.718E+02 0.627E+02 0.152E+02 -.739E+02 -.636E+02 -.155E+02 0.208E+01 0.815E+00 0.331E+00 0.134E-02 0.564E-03 0.298E-03
-.749E+02 0.333E+02 -.640E+02 0.782E+02 -.398E+02 0.626E+02 -.330E+01 0.657E+01 0.136E+01 0.752E-03 0.200E-02 -.451E-04
-.144E+03 -.662E+02 -.144E+03 0.146E+03 0.674E+02 0.145E+03 -.170E+01 -.118E+01 -.871E+00 0.183E-02 0.131E-02 0.442E-03
-.154E+03 -.242E+02 -.147E+03 0.157E+03 0.244E+02 0.149E+03 -.257E+01 -.116E+00 -.147E+01 0.142E-02 0.597E-03 0.730E-03
-.474E+02 -.555E+02 0.333E+02 0.445E+02 0.554E+02 -.372E+02 0.298E+01 0.951E-01 0.390E+01 -.246E-02 0.178E-02 0.131E-02
0.815E+00 -.713E+02 -.457E+02 -.133E+00 0.726E+02 0.477E+02 -.677E+00 -.122E+01 -.198E+01 -.879E-04 0.286E-03 0.148E-02
0.118E+03 0.223E+01 0.136E+02 -.120E+03 -.334E+01 -.129E+02 0.201E+01 0.111E+01 -.757E+00 -.331E-02 0.880E-03 -.905E-03
-.212E+02 0.865E+01 0.832E+02 0.249E+02 -.121E+02 -.796E+02 -.368E+01 0.349E+01 -.363E+01 -.281E-02 0.598E-03 0.588E-04
-.843E+02 -.706E+02 0.156E+03 0.859E+02 0.712E+02 -.158E+03 -.159E+01 -.601E+00 0.140E+01 0.127E-02 0.168E-02 -.428E-04
-.136E+03 -.558E+02 0.695E+02 0.139E+03 0.556E+02 -.697E+02 -.318E+01 0.169E+00 0.146E+00 -.134E-02 0.290E-02 -.453E-04
0.409E+02 -.237E+02 0.555E+02 -.415E+02 0.281E+02 -.580E+02 0.587E+00 -.439E+01 0.250E+01 -.581E-03 -.278E-02 -.111E-03
0.985E+01 -.263E+02 -.196E+02 -.106E+02 0.278E+02 0.196E+02 0.699E+00 -.151E+01 0.430E-01 -.797E-03 -.219E-03 -.122E-02
-.761E+02 0.738E+01 0.111E+03 0.761E+02 -.650E+01 -.112E+03 -.682E-01 -.883E+00 0.139E+01 -.465E-03 0.745E-04 -.102E-03
-.159E+02 -.256E+02 0.958E+02 0.135E+02 0.297E+02 -.974E+02 0.233E+01 -.400E+01 0.157E+01 0.333E-03 -.852E-03 0.263E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.891E+00 0.596E+00 0.296E+01 0.226E-03 0.188E-04 -.121E-03
-.104E+03 0.534E+02 0.797E+02 0.105E+03 -.541E+02 -.804E+02 -.510E+00 0.734E+00 0.713E+00 -.241E-03 -.508E-03 -.661E-03
-.439E+02 -.339E+01 -.803E+02 0.441E+02 0.307E+01 0.811E+02 -.190E+00 0.318E+00 -.833E+00 0.169E-03 -.612E-03 -.126E-02
0.245E+02 -.376E+02 -.136E+03 -.261E+02 0.385E+02 0.138E+03 0.161E+01 -.878E+00 -.266E+01 0.484E-03 -.148E-02 -.112E-02
-.175E+02 0.204E+02 -.453E+02 0.198E+02 -.240E+02 0.464E+02 -.224E+01 0.361E+01 -.111E+01 0.791E-03 0.389E-04 0.303E-04
-.275E+02 0.707E+02 0.362E+02 0.300E+02 -.738E+02 -.338E+02 -.252E+01 0.304E+01 -.235E+01 -.102E-03 -.108E-02 -.470E-03
0.400E+02 -.335E+02 0.617E+02 -.432E+02 0.384E+02 -.641E+02 0.315E+01 -.490E+01 0.233E+01 0.629E-03 -.424E-03 -.640E-03
0.658E+02 0.830E+02 0.156E+03 -.664E+02 -.847E+02 -.157E+03 0.597E+00 0.162E+01 0.111E+01 0.612E-04 -.483E-03 -.888E-03
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.488E+02 -.163E+03 0.992E+00 0.846E+00 0.173E+01 -.678E-03 -.170E-03 0.308E-03
0.182E+02 0.143E+02 0.305E+02 -.139E+02 -.198E+02 -.291E+02 -.432E+01 0.551E+01 -.134E+01 -.104E-02 -.337E-03 0.139E-03
-.922E+01 -.110E+03 -.659E+02 0.953E+01 0.112E+03 0.672E+02 -.301E+00 -.190E+01 -.126E+01 -.124E-03 0.519E-03 0.125E-02
-.454E+02 -.960E+02 -.717E+02 0.463E+02 0.967E+02 0.731E+02 -.914E+00 -.690E+00 -.135E+01 0.902E-04 0.914E-03 -.896E-04
0.632E+02 -.346E+01 0.325E+02 -.672E+02 0.538E+01 -.390E+02 0.406E+01 -.192E+01 0.648E+01 0.261E-04 -.733E-04 0.129E-02
0.113E+03 -.477E+02 -.870E+02 -.115E+03 0.487E+02 0.889E+02 0.186E+01 -.987E+00 -.189E+01 -.144E-02 0.219E-03 0.130E-02
0.109E+03 -.737E+02 -.420E+02 -.110E+03 0.744E+02 0.416E+02 0.986E+00 -.697E+00 0.325E+00 -.109E-02 0.241E-03 -.598E-03
0.460E+02 -.438E+02 0.305E+02 -.472E+02 0.446E+02 -.323E+02 0.127E+01 -.834E+00 0.175E+01 -.458E-03 0.987E-03 -.971E-04
-.273E+02 0.443E+02 0.590E+02 0.270E+02 -.441E+02 -.601E+02 0.314E+00 -.215E+00 0.110E+01 0.125E-02 0.758E-03 -.502E-03
-.616E+02 0.712E+02 0.543E+02 0.627E+02 -.717E+02 -.556E+02 -.106E+01 0.448E+00 0.124E+01 0.638E-03 0.647E-03 -.273E-03
0.109E+03 0.543E+01 0.634E+02 -.114E+03 -.522E+01 -.649E+02 0.499E+01 -.210E+00 0.147E+01 0.102E-02 0.179E-02 -.275E-02
-.131E+03 0.354E+02 -.859E+01 0.139E+03 -.366E+02 0.753E+01 -.828E+01 0.117E+01 0.107E+01 0.152E-02 -.828E-03 -.131E-03
-.405E+02 0.384E+02 0.496E+02 0.422E+02 -.400E+02 -.526E+02 -.174E+01 0.159E+01 0.303E+01 0.904E-03 -.230E-02 -.264E-02
0.828E+02 -.718E+02 -.120E+03 -.838E+02 0.742E+02 0.125E+03 0.107E+01 -.246E+01 -.471E+01 -.348E-02 -.335E-03 0.334E-02
-.969E+02 -.139E+02 0.726E+02 0.100E+03 0.128E+02 -.750E+02 -.353E+01 0.108E+01 0.233E+01 0.554E-03 0.859E-03 -.282E-02
0.707E+02 0.126E+01 -.744E+02 -.691E+02 -.267E+01 0.764E+02 -.162E+01 0.142E+01 -.200E+01 0.309E-02 0.858E-03 -.250E-02
0.313E+02 0.620E+02 0.117E+03 -.330E+02 -.637E+02 -.120E+03 0.171E+01 0.171E+01 0.353E+01 -.152E-02 0.296E-03 -.152E-02
-.267E+00 0.222E+02 -.136E+03 0.630E+00 -.227E+02 0.141E+03 -.376E+00 0.509E+00 -.541E+01 0.297E-02 0.336E-02 0.156E-02
0.906E+01 0.884E+02 0.826E+02 -.119E+02 -.951E+02 -.849E+02 0.283E+01 0.669E+01 0.229E+01 0.895E-03 -.223E-02 0.266E-02
0.652E+02 -.289E+02 0.680E+02 -.663E+02 0.295E+02 -.698E+02 0.104E+01 -.639E+00 0.178E+01 0.893E-03 0.612E-03 -.230E-02
0.134E+03 0.923E+01 0.202E+02 -.158E+03 -.244E+02 0.993E+01 0.245E+02 0.152E+02 -.301E+02 0.162E-02 -.207E-02 0.271E-02
0.648E+02 0.174E+03 -.168E+03 -.844E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 0.799E-03 0.289E-02 -.310E-02
0.705E+02 -.186E+03 0.238E+03 -.807E+02 0.227E+03 -.274E+03 0.102E+02 -.413E+02 0.351E+02 -.774E-03 0.460E-02 0.279E-02
-.279E+02 0.286E+03 -.142E+03 0.368E+02 -.329E+03 0.176E+03 -.897E+01 0.433E+02 -.345E+02 0.423E-02 -.551E-02 -.778E-02
-.169E+03 -.277E+03 0.218E+02 0.183E+03 0.331E+03 -.292E+02 -.139E+02 -.534E+02 0.743E+01 0.864E-03 -.848E-03 -.480E-02
-.644E+02 -.241E+02 0.106E+03 0.846E+02 0.363E+02 -.144E+03 -.202E+02 -.122E+02 0.375E+02 -.110E-02 -.126E-02 0.418E-02
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.948E-03 -.742E-04 -.808E-02
0.160E+03 -.642E+02 0.175E+03 -.198E+03 0.809E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.135E-02 -.126E-02 -.504E-02
-.116E+03 0.832E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 -.624E-02 0.100E-02 0.103E-02
0.181E+03 -.205E+03 -.979E+02 -.214E+03 0.249E+03 0.886E+02 0.326E+02 -.443E+02 0.927E+01 -.237E-02 -.515E-02 0.139E-01
-.156E+03 -.251E+02 -.143E+03 0.187E+03 0.174E+02 0.171E+03 -.312E+02 0.766E+01 -.279E+02 0.396E-02 0.382E-04 0.648E-02
-.207E+02 0.216E+03 0.110E+02 -.619E+01 -.262E+03 -.211E+02 0.269E+02 0.459E+02 0.101E+02 0.648E-02 -.452E-03 0.219E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.202E+03 -.389E+02 -.346E+02 0.226E+02 -.470E-02 0.181E-02 0.127E-02
0.347E+03 0.131E+03 0.884E+01 -.398E+03 -.151E+03 0.806E+00 0.501E+02 0.200E+02 -.964E+01 -.250E-02 -.216E-02 -.106E-03
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.303E+03 -.316E+02 -.350E+01 -.408E+02 -.182E-01 0.826E-02 -.155E-02
-.212E+03 -.568E+02 -.194E+03 0.233E+03 0.829E+02 0.219E+03 -.209E+02 -.261E+02 -.251E+02 0.518E-02 0.664E-03 0.762E-03
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.133E+02 -.326E-02 -.466E-02 -.465E-02
-.112E+03 -.670E+02 0.193E+03 0.156E+03 0.924E+02 -.213E+03 -.441E+02 -.254E+02 0.197E+02 -.110E-02 0.901E-04 -.941E-02
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.657E+01 0.505E+02 0.188E+02 -.925E+01 0.323E-02 0.325E-03 0.389E-03
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.158E+02 -.220E-02 -.386E-02 0.464E-02
0.113E+03 -.967E+02 -.956E+02 -.121E+03 0.124E+03 0.129E+03 0.837E+01 -.276E+02 -.331E+02 -.572E-02 0.882E-03 -.465E-03
0.220E+03 0.544E+02 -.135E+03 -.245E+03 -.648E+02 0.181E+03 0.255E+02 0.105E+02 -.454E+02 -.457E-02 -.966E-02 -.593E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 -.113E-02 -.498E-03 0.360E-02
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.462E-02 0.351E-02 -.771E-03
-.123E+02 0.816E+02 0.274E+03 0.195E+02 -.809E+02 -.329E+03 -.720E+01 -.639E+00 0.559E+02 0.402E-03 -.300E-02 -.473E-02
-.107E+02 -.424E+02 0.244E+01 0.109E+02 0.479E+02 -.472E+01 -.220E+00 -.554E+01 0.228E+01 0.736E-06 -.480E-05 0.169E-04
-.439E+01 0.566E+02 -.476E+02 0.387E+01 -.619E+02 0.501E+02 0.521E+00 0.535E+01 -.245E+01 0.641E-04 -.121E-03 -.189E-03
-.425E+02 -.143E+02 0.544E+02 0.459E+02 0.158E+02 -.590E+02 -.339E+01 -.147E+01 0.456E+01 0.217E-03 -.849E-04 0.150E-03
-.246E+02 -.426E+02 0.189E+02 0.285E+02 0.470E+02 -.184E+02 -.385E+01 -.439E+01 -.449E+00 -.920E-04 0.171E-04 0.346E-03
0.609E+02 0.207E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 0.657E-04 -.435E-03 -.153E-03
0.566E+02 0.469E+02 -.294E+01 -.606E+02 -.511E+02 0.238E+01 0.395E+01 0.426E+01 0.563E+00 0.407E-03 -.204E-03 -.360E-04
-.350E+02 0.260E+02 0.195E+02 0.386E+02 -.304E+02 -.213E+02 -.360E+01 0.432E+01 0.181E+01 -.323E-03 -.805E-04 -.135E-03
-.641E+02 -.486E+01 -.124E+01 0.700E+02 0.504E+01 0.178E+01 -.585E+01 -.186E+00 -.542E+00 -.116E-04 0.130E-04 -.395E-03
0.292E+02 -.353E+02 -.114E+02 -.325E+02 0.396E+02 0.136E+02 0.335E+01 -.423E+01 -.226E+01 -.755E-04 -.252E-03 -.341E-03
0.442E+02 0.722E+00 0.176E+02 -.500E+02 -.153E+01 -.176E+02 0.579E+01 0.804E+00 0.217E-01 0.121E-03 -.331E-03 0.118E-03
0.400E+02 -.230E+02 0.237E+01 -.441E+02 0.264E+02 -.492E+01 0.415E+01 -.336E+01 0.254E+01 -.336E-03 -.242E-03 0.457E-04
-.238E+02 0.314E+02 -.249E+02 0.281E+02 -.347E+02 0.274E+02 -.427E+01 0.330E+01 -.251E+01 0.889E-04 0.243E-04 -.394E-03
-.234E+01 0.381E+02 -.615E+02 0.245E+01 -.427E+02 0.654E+02 -.111E+00 0.451E+01 -.397E+01 -.109E-03 0.673E-04 0.316E-03
-.432E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.408E+01 0.260E+00 -.416E+01 -.175E-05 -.209E-03 0.176E-03
0.325E+02 -.253E+02 0.334E+02 -.327E+02 0.300E+02 -.371E+02 0.262E+00 -.470E+01 0.370E+01 -.697E-03 0.161E-03 0.628E-04
0.408E+02 -.274E+02 0.350E+02 -.451E+02 0.280E+02 -.390E+02 0.438E+01 -.599E+00 0.392E+01 -.355E-03 0.270E-03 0.621E-03
-.562E+02 0.219E+01 0.158E+02 0.605E+02 -.357E+01 -.195E+02 -.432E+01 0.138E+01 0.371E+01 0.229E-03 0.304E-03 -.158E-04
-.713E+02 -.914E+01 -.118E+02 0.769E+02 0.933E+01 0.135E+02 -.561E+01 -.201E+00 -.165E+01 0.117E-03 0.172E-03 -.215E-05
0.456E+02 -.287E+02 -.236E+02 -.499E+02 0.302E+02 0.272E+02 0.431E+01 -.157E+01 -.357E+01 -.281E-04 0.899E-04 0.872E-04
0.753E+02 -.227E+01 0.939E+01 -.809E+02 0.190E+01 -.111E+02 0.559E+01 0.371E+00 0.167E+01 0.101E-04 -.115E-03 0.103E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.469E+01 -.361E+01 0.260E+00 -.230E-03 0.404E-03 0.130E-03
0.488E+02 0.326E+02 -.588E+01 -.535E+02 -.363E+02 0.610E+01 0.471E+01 0.359E+01 -.222E+00 -.248E-03 0.717E-04 0.992E-04
0.658E+02 0.178E+02 0.129E+02 -.700E+02 -.200E+02 -.167E+02 0.415E+01 0.219E+01 0.377E+01 -.606E-04 -.134E-03 0.447E-04
0.656E+02 0.127E+02 -.852E+01 -.712E+02 -.129E+02 0.101E+02 0.556E+01 0.256E+00 -.154E+01 0.290E-03 -.340E-04 0.518E-03
-.622E+02 -.321E+02 -.497E+02 0.662E+02 0.337E+02 0.535E+02 -.401E+01 -.166E+01 -.386E+01 0.121E-03 -.114E-03 0.117E-03
-.713E+02 -.837E+01 -.316E+02 0.770E+02 0.812E+01 0.303E+02 -.576E+01 0.249E+00 0.130E+01 0.502E-04 -.681E-04 -.378E-03
0.117E+02 -.703E+01 0.424E+02 -.110E+02 0.734E+01 -.483E+02 -.749E+00 -.306E+00 0.589E+01 0.337E-03 0.880E-04 0.147E-03
0.486E+02 -.338E+02 0.472E+02 -.524E+02 0.367E+02 -.506E+02 0.385E+01 -.281E+01 0.332E+01 0.125E-03 0.355E-04 0.669E-04
-.182E+01 0.147E+02 -.597E+02 0.135E+01 -.145E+02 0.654E+02 0.467E+00 -.215E+00 -.569E+01 0.235E-03 -.294E-03 -.128E-03
-.375E+02 0.288E+02 -.385E+02 0.415E+02 -.315E+02 0.417E+02 -.399E+01 0.266E+01 -.319E+01 -.919E-05 -.379E-04 0.279E-03
-.405E+02 -.254E+02 -.974E+01 0.452E+02 0.290E+02 0.985E+01 -.473E+01 -.360E+01 -.997E-01 0.112E-03 -.996E-04 -.250E-03
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.123E+00 -.227E-04 -.259E-03 -.964E-04
0.413E+02 0.313E+02 0.387E+02 -.446E+02 -.357E+02 -.411E+02 0.321E+01 0.446E+01 0.243E+01 0.840E-04 0.231E-04 0.250E-03
0.479E+02 0.297E+02 0.114E+02 -.537E+02 -.298E+02 -.123E+02 0.588E+01 0.567E-01 0.839E+00 0.184E-03 0.291E-03 0.119E-03
-.455E+02 -.334E+02 -.478E+02 0.483E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.279E+01 0.108E-03 -.365E-03 -.185E-03
-.680E+02 -.702E+01 -.524E+02 0.738E+02 0.637E+01 0.540E+02 -.576E+01 0.640E+00 -.155E+01 -.165E-03 0.350E-03 0.267E-03
0.613E+01 -.262E+02 -.576E+02 -.782E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.517E+01 -.394E-04 -.182E-03 -.336E-03
0.734E+02 0.115E+02 -.103E+00 -.791E+02 -.123E+02 0.124E+01 0.572E+01 0.793E+00 -.114E+01 0.243E-03 0.253E-03 -.445E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.705E+02 -.151E+01 -.250E+01 0.514E+01 0.497E-04 -.163E-03 0.508E-03
-.415E+02 -.184E+02 0.145E+02 0.473E+02 0.195E+02 -.155E+02 -.576E+01 -.109E+01 0.994E+00 -.269E-03 0.355E-03 0.424E-04
-.408E+02 0.216E+02 0.634E+02 0.431E+02 -.229E+02 -.686E+02 -.233E+01 0.134E+01 0.525E+01 0.109E-03 0.340E-04 0.167E-04
0.244E+02 -.178E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.241E+01 -.136E+01 -.521E+01 0.173E-04 -.541E-04 -.929E-04
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.615E-01 0.504E+01 0.300E+01 -.933E-04 -.119E-03 -.298E-03
0.380E+02 0.217E+02 0.615E+02 -.415E+02 -.223E+02 -.662E+02 0.352E+01 0.638E+00 0.463E+01 -.231E-03 -.143E-03 -.248E-04
-.238E+00 -.462E+02 -.371E+02 0.133E+00 0.513E+02 0.401E+02 0.107E+00 -.507E+01 -.294E+01 -.537E-04 0.256E-03 0.236E-03
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.507E+00 -.477E+01 0.501E-04 0.268E-03 0.103E-03
0.380E+02 -.159E+02 -.447E+02 -.401E+02 0.173E+02 0.500E+02 0.207E+01 -.136E+01 -.535E+01 -.360E-03 0.241E-03 -.162E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.483E+01 -.310E+01 -.452E+00 -.129E-03 -.198E-05 -.308E-03
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.301E+02 -.221E+01 0.149E+01 0.508E+01 0.819E-04 0.159E-03 0.151E-05
-.401E+02 0.357E+02 0.210E+02 0.450E+02 -.386E+02 -.215E+02 -.495E+01 0.290E+01 0.486E+00 -.155E-03 0.208E-03 0.130E-03
0.561E+02 0.256E+01 0.316E+02 -.617E+02 -.441E+01 -.360E+02 0.558E+01 0.185E+01 0.432E+01 0.135E-03 0.162E-03 -.232E-03
0.989E+01 -.184E+02 0.177E+02 -.128E+02 0.202E+02 -.226E+02 0.292E+01 -.182E+01 0.484E+01 0.470E-03 -.216E-03 0.310E-03
-----------------------------------------------------------------------------------------------
0.891E+01 0.502E+01 0.606E+02 0.156E-11 0.515E-12 -.725E-12 -.892E+01 -.505E+01 -.606E+02 -.168E-01 -.432E-02 -.467E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67075 5.99074 11.87765 -0.006756 -0.011796 -0.000810
0.30034 6.68741 12.47372 0.000674 0.002076 -0.003735
0.38851 7.96114 11.89409 0.005906 -0.001041 -0.001377
12.84746 8.07719 10.86369 -0.005849 -0.007445 -0.003588
1.31385 8.90362 12.32633 0.005377 0.006640 -0.003129
2.12786 8.48727 13.37280 0.003247 -0.007615 0.004926
2.05311 7.20447 0.46364 0.003285 0.001658 0.002348
1.14312 6.25261 0.02015 0.004174 -0.003811 0.006024
2.90534 7.17383 1.67945 -0.001097 0.003529 0.003128
3.02357 9.31722 0.74184 -0.000795 -0.000027 -0.000960
3.67143 9.06950 3.10800 -0.001900 -0.008236 -0.004864
4.60999 10.08933 3.24771 0.010951 0.007653 -0.002275
4.70059 10.80125 4.44510 0.006218 0.008027 -0.002181
3.84504 10.47287 5.49462 0.000133 0.006994 0.006225
2.91226 9.43590 5.36345 -0.001950 0.004718 0.000084
2.82545 8.73519 4.17435 -0.004926 0.002665 0.012412
4.49086 12.27572 7.01546 -0.003971 0.001791 -0.003600
5.87900 12.37672 7.04965 0.013709 -0.007152 -0.004383
6.46232 0.03310 7.62643 0.002861 0.006625 -0.000274
5.65317 1.04160 8.15268 0.002096 0.000611 0.006663
4.26063 0.94689 8.07555 -0.009479 0.014626 0.003657
3.68442 13.29795 7.50339 -0.002259 -0.000516 -0.001233
7.21292 2.06499 9.84548 -0.003756 -0.006084 0.002964
7.33325 3.43415 10.41724 0.000577 0.005131 0.004719
6.37289 4.24937 9.80987 0.002397 -0.000272 0.000455
5.68031 3.45268 8.77420 0.004422 0.004563 0.001786
6.17317 5.58117 10.16108 0.004058 -0.001760 -0.000566
7.05162 6.06292 11.12362 -0.006072 -0.000978 -0.005304
8.03029 5.25456 11.70780 -0.003315 0.003840 0.000055
8.19611 3.90939 11.39875 -0.004023 0.001923 -0.002028
8.88824 6.10664 12.55838 0.003663 -0.000322 0.003605
7.24977 7.45606 11.60568 -0.001803 0.015530 -0.004641
9.31354 8.56449 12.54836 0.007876 0.005645 -0.003005
10.31569 8.50382 0.05202 0.006671 -0.000386 0.006858
11.30887 9.47349 0.08331 -0.005416 -0.006521 -0.003183
11.28226 10.52791 12.64506 0.010228 0.000687 0.007879
10.24756 10.63484 11.71631 -0.001234 0.000082 -0.012733
9.26474 9.65163 11.66075 0.007554 0.005268 -0.003686
12.64172 11.96743 0.42354 0.002089 -0.000247 -0.001458
0.44347 12.09856 0.79766 0.014702 -0.001002 -0.006738
0.76461 12.49807 2.10087 0.004923 -0.001904 0.001571
13.27349 12.79910 2.99441 0.004570 0.001404 0.008246
11.93938 12.77580 2.56479 -0.010177 0.006262 0.013804
11.61806 12.34644 1.29370 -0.010138 0.002900 -0.007139
12.61789 12.31979 5.28873 -0.001699 -0.008628 -0.005828
12.67736 13.03098 6.57064 0.001656 0.002455 0.005366
0.19705 0.47620 6.50605 -0.003390 -0.000543 0.001995
0.67786 0.52942 5.08032 0.005082 0.002817 0.006941
0.61851 1.16437 7.64109 -0.003605 0.002053 0.012788
13.38647 0.96126 8.79087 0.009948 0.011315 -0.010251
12.22116 0.20019 8.76602 -0.000969 0.006066 -0.005709
11.85363 12.89119 7.67595 0.003541 0.008174 -0.008071
11.52293 0.31036 10.05882 0.001456 0.004924 -0.001775
0.04729 1.48985 10.20496 0.009512 -0.006072 -0.006830
11.98528 1.47678 12.21821 -0.002503 -0.004231 0.001533
10.63445 1.48891 12.61326 -0.004696 -0.003071 -0.014847
10.26363 1.93479 0.40990 -0.017203 0.001030 0.006624
11.23122 2.40210 1.30029 0.013131 -0.001837 -0.002876
12.57819 2.36654 0.93063 -0.000586 0.005504 0.021634
12.95656 1.89579 13.14714 0.006332 -0.002057 -0.009998
9.83030 3.39161 3.06077 -0.003299 -0.000099 -0.007257
8.87849 4.03324 2.26067 -0.007759 0.004428 0.008707
7.81035 4.71221 2.85423 -0.003113 0.002941 -0.008584
7.68210 4.75490 4.24087 0.003763 -0.005553 0.001346
8.62874 4.09486 5.03743 0.009295 -0.003774 0.002915
9.69156 3.41311 4.45710 -0.013846 0.010277 -0.010901
5.44392 5.37597 5.40467 0.015315 0.013482 0.005887
5.16423 6.51627 6.35303 -0.011901 0.001559 0.002603
6.27342 7.37089 6.34815 -0.012027 -0.000697 -0.007472
7.22209 6.88324 5.32366 -0.020236 -0.010033 0.010804
6.41474 8.45258 7.21428 -0.010823 -0.002387 0.006193
5.34109 8.66044 8.06909 0.012539 -0.003175 -0.008536
4.18762 7.87430 8.02558 0.006959 0.001328 0.003040
4.06727 6.76946 7.17858 0.005676 -0.001219 -0.008812
3.18272 8.49731 8.93501 -0.004404 -0.000772 0.002106
5.13934 9.75993 9.04325 0.004895 0.007164 0.003280
3.07446 10.78972 10.00920 -0.006166 -0.005206 0.000447
1.71030 10.94095 9.73804 -0.018587 -0.004147 -0.004865
1.03578 12.10752 10.08998 -0.004447 -0.008635 0.000343
1.73523 13.18890 10.63348 -0.003700 -0.005206 -0.000310
3.06620 12.99584 11.01884 0.001199 0.004477 0.005462
3.72902 11.80179 10.73362 -0.006184 -0.005362 -0.001030
1.49877 3.63856 10.04792 0.018645 -0.002316 0.033020
0.09654 3.06530 10.20517 0.004791 -0.004926 -0.000853
12.63643 3.59312 9.21927 -0.011576 0.005204 -0.000474
13.03293 4.30900 8.14082 -0.004777 -0.000118 -0.000682
0.90373 4.53105 7.86085 0.007694 0.008644 -0.026182
1.86284 4.18303 8.74868 -0.003034 -0.014390 0.009867
11.14410 5.87538 7.93320 -0.008878 0.008713 -0.000313
10.92833 6.99904 7.01596 -0.004013 0.005533 -0.000486
11.57240 6.71539 5.80275 -0.002989 0.001188 0.003340
12.36495 5.47338 5.98991 0.001007 -0.000383 -0.003275
11.44190 7.54012 4.68745 -0.001041 -0.001155 0.005917
10.67918 8.68396 4.90249 0.006353 -0.001209 0.005533
10.15454 9.01376 6.15440 0.006112 -0.001901 0.000398
10.23715 8.17786 7.25586 0.003498 -0.005416 0.007252
9.37476 10.26066 6.03051 0.006523 -0.008382 0.006310
10.14758 9.66975 3.92454 -0.005026 -0.000605 0.014651
8.65781 11.69564 4.14906 0.000353 -0.003913 0.000073
7.86110 11.58149 3.00562 -0.005984 -0.002707 -0.005856
7.06513 12.65089 2.59367 0.005190 0.001531 0.005864
7.06787 0.36794 3.33937 0.001278 0.001470 -0.004275
7.90867 0.49569 4.45041 0.007645 -0.001645 0.004567
8.70403 12.90734 4.85076 -0.001020 0.000193 0.002625
5.61476 1.72453 1.94537 0.005831 0.001226 0.007304
4.42641 2.45207 2.05444 -0.003575 0.007410 0.019756
3.78026 2.86436 0.89221 0.002161 -0.000021 -0.004832
4.30081 2.54455 13.10516 -0.006944 0.005368 -0.002021
5.48624 1.81456 13.02029 -0.003319 -0.002577 -0.004590
6.16313 1.41123 0.69994 0.008401 -0.006327 -0.002641
12.13102 6.88360 10.96138 0.000101 -0.002051 0.002422
3.40632 8.49220 1.83530 0.005853 0.001957 0.003823
6.21381 2.15244 8.84008 -0.000740 -0.016294 -0.004690
8.45326 7.44477 12.35565 0.002048 0.003996 0.000638
13.45367 13.01359 4.39377 -0.002255 -0.005519 -0.024781
12.34698 1.05448 10.90368 -0.005449 0.004232 0.003766
6.75674 5.63124 4.90038 -0.001093 -0.001110 -0.006479
3.78093 9.66637 9.47393 -0.009956 0.005107 0.006263
12.11391 5.04290 7.33813 -0.000844 -0.006764 0.003922
9.35470 10.57796 4.66858 -0.007502 0.008440 0.001412
3.80907 11.10213 6.71434 -0.002366 0.003629 0.006888
12.24597 4.86908 12.12470 -0.002443 0.002973 -0.007243
12.60864 8.98223 10.07650 -0.008422 -0.006253 -0.005301
3.10516 6.24388 2.44576 0.001356 0.000790 0.008819
3.32976 10.49051 0.60011 0.004186 0.001308 0.007713
12.31473 11.46929 12.63979 0.004255 0.006521 -0.007442
7.79756 1.05003 10.18299 -0.003253 0.006524 0.002615
4.81934 3.82982 7.99066 0.009334 -0.005086 -0.000008
9.80794 5.74302 13.27405 -0.006094 0.007600 -0.006908
6.54076 8.42898 11.39516 0.006124 -0.015695 -0.009476
10.97979 2.78072 2.61143 0.000344 -0.002503 0.006043
12.00065 11.29123 5.04594 0.000576 0.005807 -0.000293
1.50912 1.26369 4.57806 -0.005443 -0.012478 0.006158
10.41059 13.32269 10.30522 -0.010770 -0.006622 0.004179
2.26637 3.70505 11.01528 -0.013370 -0.010486 -0.034271
1.22995 1.00436 10.84609 -0.000267 0.006015 -0.003633
4.74756 4.42661 5.11206 -0.015409 -0.009053 0.002690
8.21974 7.44268 4.89036 0.010728 0.005189 -0.006552
2.04513 8.09341 9.14744 0.006970 0.008520 0.000381
5.94980 10.60062 9.38689 -0.006981 -0.007330 -0.012395
6.23817 1.43838 3.14717 0.004340 0.004113 -0.002532
10.59507 5.66914 9.01431 -0.000171 -0.004227 -0.000002
13.11403 4.91153 5.21029 -0.004214 -0.003247 0.005953
8.81551 10.87582 6.93503 -0.005802 0.000857 0.001558
10.29307 9.69266 2.71739 0.000457 -0.001308 -0.008344
1.35605 9.91081 11.91726 0.001729 -0.005669 -0.000636
1.04822 5.26632 0.47515 -0.000646 0.001743 0.004612
5.24602 10.35564 2.40623 0.004630 0.003222 0.000891
5.41524 11.61680 4.53944 -0.001758 0.002556 0.000605
2.23548 9.21992 6.19063 -0.002299 0.008086 0.001052
2.08169 7.94698 4.05998 -0.004263 0.002378 0.002937
6.52124 11.57039 6.70228 0.005040 0.002993 0.002408
7.54601 0.08700 7.71566 0.001179 0.001456 0.003230
3.63770 1.72910 8.50252 -0.008191 0.002832 0.003295
2.60631 13.15756 7.49567 0.006733 0.000988 -0.000108
5.41201 6.20174 9.69074 0.002923 0.001116 -0.002881
8.97365 3.29971 11.85881 0.002642 -0.004170 0.003632
10.33402 7.69321 0.77211 0.005695 0.000843 0.008656
12.08305 9.42525 0.84762 0.000154 0.008372 -0.002154
10.20643 11.48480 11.03770 0.006443 -0.004141 -0.002761
8.46302 9.74314 10.92881 0.006937 -0.004892 -0.004615
1.23923 11.83912 0.09924 0.002511 -0.000027 0.009559
1.80781 12.53307 2.41647 -0.000129 -0.005045 0.004477
11.14300 13.07067 3.24748 -0.002796 0.000018 0.000294
10.57801 12.27867 0.97703 0.009533 0.001953 0.005713
1.48399 1.82488 7.61009 -0.000427 -0.003792 0.003843
10.98728 12.22871 7.70618 -0.010196 -0.013454 -0.002611
9.87119 1.11277 11.93500 -0.011351 0.000601 -0.006592
9.21450 1.89227 0.70234 0.007315 0.003965 -0.007456
13.33368 2.68358 1.65186 -0.002488 -0.001983 -0.011889
0.47808 1.85535 12.89813 -0.004699 0.000782 -0.003342
9.00708 4.07131 1.18254 -0.000476 -0.002089 -0.010305
7.09126 5.24428 2.22957 -0.001403 0.002190 0.001098
8.53911 4.13973 6.12500 -0.000078 0.005149 0.009950
10.44219 2.91127 5.06943 0.002727 -0.002612 -0.001570
7.28852 9.10396 7.22431 -0.002156 0.003570 0.005407
3.17286 6.15075 7.15727 -0.005230 -0.003009 -0.000138
1.13876 10.13715 9.28142 -0.008502 0.000366 -0.006333
13.50408 12.12661 9.92839 0.010867 -0.000343 0.001288
3.59110 0.32919 11.53572 0.005311 -0.005508 -0.001510
4.76900 11.68788 11.02673 0.002266 -0.007140 -0.003628
13.30503 3.36629 11.21531 0.007914 0.005506 -0.001055
11.57931 3.42770 9.42651 0.022721 0.002496 -0.004026
1.17404 5.01139 6.92006 0.002001 -0.001876 -0.002516
2.91575 4.39540 8.56728 -0.000137 -0.000025 -0.007412
11.87619 7.29224 3.71836 -0.002552 -0.000597 -0.000681
9.78464 8.42071 8.21785 0.003193 -0.001611 -0.003150
7.83842 10.64257 2.45312 0.001311 -0.005637 0.001607
6.41001 12.53404 1.73164 0.000233 0.000888 0.001374
7.89480 1.43343 5.00200 0.001736 0.002280 0.003809
9.33558 13.00397 5.73164 0.001950 -0.002716 0.003186
4.04252 2.70000 3.04515 0.002793 0.002504 -0.000484
2.86223 3.44845 0.97335 -0.001617 -0.000225 0.002819
5.90307 1.54098 12.05082 -0.004675 -0.006316 -0.003110
7.10190 0.86414 0.61940 -0.010102 0.001945 -0.001854
11.34821 6.63045 10.35006 -0.004010 -0.003962 -0.001134
3.77823 2.86920 12.20710 -0.002042 -0.001015 0.002742
-----------------------------------------------------------------------------------
total drift: -0.027898 -0.031956 0.044952
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6138087780 eV
energy without entropy= -1428.6624990301 energy(sigma->0) = -1428.63003886
d Force = 0.8630480E-04[-0.534E-05, 0.178E-03] d Energy = 0.8061928E-04 0.569E-05
d Force =-0.1002498E+01[-0.100E+01,-0.100E+01] d Ewald =-0.1002498E+01 0.467E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1655698E-03 (-0.4767832E-02)
number of electron 691.9999989 magnetization
augmentation part 29.5080382 magnetization
free energy = -0.142861397933E+04 energy without entropy= -0.142866263120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.8235629E-04 (-0.1018080E-03)
number of electron 691.9999989 magnetization
augmentation part 29.5080072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9663
0.9663
free energy = -0.142861406169E+04 energy without entropy= -0.142866273851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5833412E-05 (-0.2328259E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5080072 magnetization
free energy = -0.142861405586E+04 energy without entropy= -0.142866271542E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1516 2 -55.2396 3 -55.2563 4 -57.1722 5 -55.1022
6 -55.3057 7 -55.3227 8 -55.2076 9 -57.2452 10 -57.2650
11 -55.3576 12 -54.4426 13 -54.3249 14 -55.8757 15 -54.3782
16 -54.4934 17 -55.6884 18 -54.2676 19 -54.3655 20 -55.4127
21 -54.4169 22 -54.2581 23 -57.4326 24 -55.5435 25 -55.5406
26 -57.4786 27 -55.4434 28 -55.5492 29 -55.5147 30 -55.3640
31 -57.4105 32 -57.4558 33 -55.3291 34 -54.1321 35 -54.0858
36 -55.4447 37 -53.8964 38 -54.1575 39 -55.5864 40 -54.1547
41 -54.3229 42 -55.2711 43 -54.2816 44 -54.1392 45 -57.3178
46 -55.3448 47 -55.4269 48 -57.3142 49 -55.2962 50 -55.4988
51 -55.2662 52 -55.2131 53 -56.9553 54 -57.5095 55 -55.3880
56 -54.2157 57 -54.3070 58 -55.7163 59 -54.1912 60 -54.2891
61 -55.9996 62 -54.4032 63 -54.5797 64 -55.4235 65 -54.6830
66 -54.5276 67 -57.2374 68 -55.4077 69 -55.4057 70 -57.2969
71 -55.2452 72 -55.3511 73 -55.3989 74 -55.3295 75 -57.3400
76 -57.1838 77 -55.3264 78 -54.1849 79 -54.2401 80 -55.7643
81 -54.1494 82 -54.2034 83 -56.4594 84 -55.0460 85 -55.0426
86 -56.0555 87 -55.1924 88 -54.6325 89 -57.8782 90 -55.6084
91 -55.6155 92 -57.7301 93 -55.4233 94 -55.4498 95 -55.4319
96 -55.4100 97 -57.3557 98 -57.3020 99 -55.4574 100 -54.5544
101 -54.4421 102 -55.8729 103 -54.3242 104 -54.5328 105 -55.4732
106 -53.8006 107 -53.8625 108 -53.6686 109 -53.9943 110 -54.0601
111 -70.2741 112 -70.6212 113 -70.9177 114 -70.8793 115 -70.7005
116 -70.5750 117 -70.6134 118 -70.7051 119 -71.1992 120 -70.8046
121 -77.2659 122 -75.8445 123 -75.8171 124 -75.9478 125 -76.0026
126 -76.8716 127 -76.1052 128 -76.1985 129 -76.1513 130 -76.1587
131 -77.3163 132 -76.0952 133 -75.9486 134 -75.5370 135 -75.7603
136 -77.1975 137 -75.8677 138 -76.0321 139 -76.0245 140 -75.8908
141 -77.1395 142 -76.6980 143 -76.4518 144 -76.0702 145 -75.9919
146 -37.9636 147 -38.1156 148 -37.6286 149 -37.6391 150 -37.7594
151 -37.7701 152 -37.4901 153 -37.5114 154 -37.7523 155 -37.6552
156 -38.4161 157 -38.2259 158 -37.2934 159 -37.4230 160 -36.9700
161 -37.2905 162 -37.3453 163 -37.4328 164 -37.5880 165 -37.4478
166 -38.2958 167 -38.1321 168 -37.2549 169 -37.7262 170 -37.4166
171 -37.4459 172 -37.6393 173 -37.7385 174 -38.0434 175 -37.8804
176 -38.1790 177 -38.2722 178 -37.2836 179 -37.6836 180 -37.3788
181 -37.2127 182 -37.8835 183 -38.1131 184 -38.1895 185 -37.7510
186 -38.3367 187 -38.3715 188 -37.7131 189 -37.7551 190 -37.6082
191 -37.8227 192 -36.8958 193 -37.0517 194 -37.3485 195 -37.5847
196 -39.8519 197 -36.8277
E-fermi : -0.4017 XC(G=0): -7.3471 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9904 2.00000
2 -22.6732 2.00000
3 -22.6592 2.00000
4 -22.6286 2.00000
5 -22.6278 2.00000
6 -22.5793 2.00000
7 -22.5636 2.00000
8 -22.5359 2.00000
9 -22.4676 2.00000
10 -22.4453 2.00000
11 -22.4079 2.00000
12 -22.3986 2.00000
13 -22.3561 2.00000
14 -22.2913 2.00000
15 -22.2248 2.00000
16 -22.1063 2.00000
17 -22.0894 2.00000
18 -21.9807 2.00000
19 -21.9338 2.00000
20 -21.8953 2.00000
21 -21.8876 2.00000
22 -21.8730 2.00000
23 -21.8002 2.00000
24 -21.7407 2.00000
25 -21.4933 2.00000
26 -20.2772 2.00000
27 -19.9540 2.00000
28 -19.8929 2.00000
29 -19.8749 2.00000
30 -19.7729 2.00000
31 -19.7342 2.00000
32 -19.7337 2.00000
33 -19.7026 2.00000
34 -19.6551 2.00000
35 -19.3863 2.00000
36 -18.1636 2.00000
37 -18.1064 2.00000
38 -17.9752 2.00000
39 -17.9357 2.00000
40 -17.7560 2.00000
41 -17.2842 2.00000
42 -17.1377 2.00000
43 -17.1197 2.00000
44 -16.9789 2.00000
45 -16.9079 2.00000
46 -16.8494 2.00000
47 -16.7703 2.00000
48 -16.6940 2.00000
49 -16.5959 2.00000
50 -16.4086 2.00000
51 -16.0229 2.00000
52 -15.9581 2.00000
53 -15.8650 2.00000
54 -15.7564 2.00000
55 -15.6251 2.00000
56 -15.3643 2.00000
57 -15.2736 2.00000
58 -15.2574 2.00000
59 -15.0728 2.00000
60 -15.0118 2.00000
61 -14.9920 2.00000
62 -14.7851 2.00000
63 -14.7540 2.00000
64 -14.7269 2.00000
65 -14.4262 2.00000
66 -14.3384 2.00000
67 -14.2974 2.00000
68 -14.2232 2.00000
69 -14.2007 2.00000
70 -14.1779 2.00000
71 -14.0881 2.00000
72 -14.0322 2.00000
73 -13.9910 2.00000
74 -13.9740 2.00000
75 -13.9305 2.00000
76 -13.8726 2.00000
77 -13.7171 2.00000
78 -13.6499 2.00000
79 -13.4961 2.00000
80 -13.3892 2.00000
81 -13.0452 2.00000
82 -12.9235 2.00000
83 -12.8855 2.00000
84 -12.7914 2.00000
85 -12.6658 2.00000
86 -12.5692 2.00000
87 -12.5553 2.00000
88 -12.5065 2.00000
89 -12.4511 2.00000
90 -12.2902 2.00000
91 -12.1745 2.00000
92 -12.0034 2.00000
93 -11.9727 2.00000
94 -11.7447 2.00000
95 -11.7078 2.00000
96 -11.6244 2.00000
97 -11.4646 2.00000
98 -11.4518 2.00000
99 -11.3248 2.00000
100 -11.2130 2.00000
101 -11.1714 2.00000
102 -11.0746 2.00000
103 -11.0441 2.00000
104 -10.9980 2.00000
105 -10.9772 2.00000
106 -10.9010 2.00000
107 -10.8382 2.00000
108 -10.6899 2.00000
109 -10.6525 2.00000
110 -10.5732 2.00000
111 -10.5493 2.00000
112 -10.5319 2.00000
113 -10.4239 2.00000
114 -10.3794 2.00000
115 -10.3387 2.00000
116 -10.2712 2.00000
117 -10.2678 2.00000
118 -10.2051 2.00000
119 -10.1870 2.00000
120 -10.1065 2.00000
121 -10.0566 2.00000
122 -10.0069 2.00000
123 -9.9222 2.00000
124 -9.8019 2.00000
125 -9.7152 2.00000
126 -9.5737 2.00000
127 -9.4748 2.00000
128 -9.4212 2.00000
129 -9.3317 2.00000
130 -9.2214 2.00000
131 -9.1765 2.00000
132 -9.1183 2.00000
133 -9.0989 2.00000
134 -9.0437 2.00000
135 -8.9518 2.00000
136 -8.8622 2.00000
137 -8.8196 2.00000
138 -8.8044 2.00000
139 -8.7903 2.00000
140 -8.7078 2.00000
141 -8.6974 2.00000
142 -8.4683 2.00000
143 -8.4049 2.00000
144 -8.3511 2.00000
145 -8.2837 2.00000
146 -8.1402 2.00000
147 -8.1055 2.00000
148 -8.0825 2.00000
149 -8.0121 2.00000
150 -7.9048 2.00000
151 -7.8626 2.00000
152 -7.8440 2.00000
153 -7.7990 2.00000
154 -7.7887 2.00000
155 -7.7125 2.00000
156 -7.6711 2.00000
157 -7.6265 2.00000
158 -7.5734 2.00000
159 -7.5258 2.00000
160 -7.4255 2.00000
161 -7.3901 2.00000
162 -7.3442 2.00000
163 -7.2984 2.00000
164 -7.2164 2.00000
165 -7.1957 2.00000
166 -7.1599 2.00000
167 -7.1406 2.00000
168 -7.1222 2.00000
169 -7.1169 2.00000
170 -7.1001 2.00000
171 -7.0550 2.00000
172 -7.0339 2.00000
173 -7.0231 2.00000
174 -7.0043 2.00000
175 -6.9637 2.00000
176 -6.9368 2.00000
177 -6.9137 2.00000
178 -6.8904 2.00000
179 -6.8561 2.00000
180 -6.8240 2.00000
181 -6.8140 2.00000
182 -6.7961 2.00000
183 -6.7488 2.00000
184 -6.7428 2.00000
185 -6.6915 2.00000
186 -6.6862 2.00000
187 -6.6595 2.00000
188 -6.6374 2.00000
189 -6.5904 2.00000
190 -6.5731 2.00000
191 -6.5252 2.00000
192 -6.4778 2.00000
193 -6.4597 2.00000
194 -6.4398 2.00000
195 -6.3993 2.00000
196 -6.3799 2.00000
197 -6.3780 2.00000
198 -6.3556 2.00000
199 -6.3363 2.00000
200 -6.2942 2.00000
201 -6.2693 2.00000
202 -6.2278 2.00000
203 -6.1964 2.00000
204 -6.1827 2.00000
205 -6.1470 2.00000
206 -6.1275 2.00000
207 -6.1062 2.00000
208 -6.0978 2.00000
209 -6.0519 2.00000
210 -6.0286 2.00000
211 -6.0056 2.00000
212 -5.9940 2.00000
213 -5.9518 2.00000
214 -5.9440 2.00000
215 -5.9201 2.00000
216 -5.9070 2.00000
217 -5.8912 2.00000
218 -5.8699 2.00000
219 -5.8527 2.00000
220 -5.8274 2.00000
221 -5.7998 2.00000
222 -5.7696 2.00000
223 -5.7568 2.00000
224 -5.7126 2.00000
225 -5.6942 2.00000
226 -5.6835 2.00000
227 -5.6392 2.00000
228 -5.6176 2.00000
229 -5.5773 2.00000
230 -5.5519 2.00000
231 -5.5328 2.00000
232 -5.5204 2.00000
233 -5.5168 2.00000
234 -5.4617 2.00000
235 -5.4513 2.00000
236 -5.4000 2.00000
237 -5.3793 2.00000
238 -5.3587 2.00000
239 -5.3301 2.00000
240 -5.3101 2.00000
241 -5.2857 2.00000
242 -5.2569 2.00000
243 -5.2402 2.00000
244 -5.2096 2.00000
245 -5.1912 2.00000
246 -5.1796 2.00000
247 -5.1198 2.00000
248 -5.1030 2.00000
249 -5.0942 2.00000
250 -5.0780 2.00000
251 -5.0580 2.00000
252 -5.0135 2.00000
253 -4.9804 2.00000
254 -4.9663 2.00000
255 -4.9403 2.00000
256 -4.9199 2.00000
257 -4.8532 2.00000
258 -4.8425 2.00000
259 -4.8191 2.00000
260 -4.7842 2.00000
261 -4.7710 2.00000
262 -4.7387 2.00000
263 -4.6954 2.00000
264 -4.6442 2.00000
265 -4.6308 2.00000
266 -4.5635 2.00000
267 -4.4926 2.00000
268 -4.4003 2.00000
269 -4.3433 2.00000
270 -4.3182 2.00000
271 -4.2955 2.00000
272 -4.1479 2.00000
273 -4.1458 2.00000
274 -4.1113 2.00000
275 -4.0810 2.00000
276 -3.9930 2.00000
277 -3.9916 2.00000
278 -3.8706 2.00000
279 -3.8154 2.00000
280 -3.7139 2.00000
281 -3.6080 2.00000
282 -3.5656 2.00000
283 -3.4524 2.00000
284 -3.4457 2.00000
285 -3.4247 2.00000
286 -3.4078 2.00000
287 -3.2722 2.00000
288 -3.1364 2.00000
289 -3.0666 2.00000
290 -2.9887 2.00000
291 -2.9337 2.00000
292 -2.9067 2.00000
293 -2.8748 2.00000
294 -2.8712 2.00000
295 -2.8498 2.00000
296 -2.8142 2.00000
297 -2.7848 2.00000
298 -2.7568 2.00000
299 -2.7442 2.00000
300 -2.6830 2.00000
301 -2.6383 2.00000
302 -2.6290 2.00000
303 -2.6013 2.00000
304 -2.5635 2.00000
305 -2.5172 2.00000
306 -2.4954 2.00000
307 -2.4757 2.00000
308 -2.3924 2.00000
309 -2.3806 2.00000
310 -2.3741 2.00000
311 -2.3581 2.00000
312 -2.3223 2.00000
313 -2.3025 2.00000
314 -2.2945 2.00000
315 -2.2374 2.00000
316 -2.2229 2.00000
317 -2.1918 2.00000
318 -2.0787 2.00000
319 -1.9924 2.00000
320 -1.9413 2.00000
321 -1.8976 2.00000
322 -1.8647 2.00000
323 -1.8513 2.00000
324 -1.8191 2.00000
325 -1.8079 2.00000
326 -1.7953 2.00000
327 -1.7788 2.00000
328 -1.7475 2.00000
329 -1.6899 2.00000
330 -1.6482 2.00000
331 -1.6430 2.00000
332 -1.5652 2.00000
333 -1.5554 2.00000
334 -1.5090 2.00000
335 -1.5006 2.00000
336 -1.4723 2.00000
337 -1.4568 2.00000
338 -1.4146 2.00000
339 -1.3942 2.00000
340 -1.3180 2.00000
341 -1.2121 2.00000
342 -0.9011 2.00235
343 -0.7288 2.04287
344 -0.6536 2.07056
345 -0.5601 1.97582
346 -0.5385 1.90840
347 0.4883 -0.00000
348 0.5851 -0.00000
349 0.7841 -0.00000
350 0.8416 -0.00000
351 1.0216 -0.00000
352 1.1500 -0.00000
353 1.6050 -0.00000
354 1.6204 -0.00000
355 1.7694 -0.00000
356 1.7944 -0.00000
357 1.8449 -0.00000
358 1.9087 -0.00000
359 1.9266 -0.00000
360 2.1117 -0.00000
361 2.1734 -0.00000
362 2.6815 -0.00000
363 2.9177 -0.00000
364 3.0144 -0.00000
365 3.0251 -0.00000
366 3.0793 -0.00000
367 3.1674 -0.00000
368 3.1916 -0.00000
369 3.2256 -0.00000
370 3.3040 -0.00000
371 3.3155 -0.00000
372 3.3568 -0.00000
373 3.3817 -0.00000
374 3.4767 -0.00000
375 3.5454 -0.00000
376 3.5493 -0.00000
377 3.5875 -0.00000
378 3.6118 -0.00000
379 3.6869 -0.00000
380 3.7771 -0.00000
381 3.8152 -0.00000
382 3.9909 -0.00000
383 4.0727 -0.00000
384 4.1676 -0.00000
385 4.3957 -0.00000
386 4.5646 -0.00000
387 4.6010 -0.00000
388 4.6300 -0.00000
389 4.6534 -0.00000
390 4.6685 -0.00000
391 4.7229 -0.00000
392 4.7585 -0.00000
393 4.7976 -0.00000
394 4.8207 -0.00000
395 4.8674 -0.00000
396 4.9358 0.00000
397 4.9560 0.00000
398 4.9836 0.00000
399 5.0060 0.00000
400 5.0273 0.00000
401 5.0407 0.00000
402 5.0873 0.00000
403 5.1042 0.00000
404 5.1350 0.00000
405 5.2188 0.00000
406 5.2413 0.00000
407 5.3641 0.00000
408 5.4124 0.00000
409 5.4601 0.00000
410 5.5270 0.00000
411 5.5999 0.00000
412 5.6606 0.00000
413 5.7004 0.00000
414 5.7966 0.00000
415 5.8729 0.00000
416 5.9390 0.00000
417 5.9819 0.00000
418 6.0789 0.00000
419 6.1453 0.00000
420 6.1676 0.00000
421 6.2103 0.00000
422 6.2737 0.00000
423 6.3225 0.00000
424 6.3561 0.00000
425 6.3630 0.00000
426 6.4278 0.00000
427 6.5090 0.00000
428 6.5575 0.00000
429 6.5915 0.00000
430 6.6676 0.00000
431 6.7002 0.00000
432 6.7148 0.00000
433 6.7281 0.00000
434 6.7753 0.00000
435 6.7893 0.00000
436 6.8491 0.00000
437 6.8802 0.00000
438 6.9129 0.00000
439 6.9317 0.00000
440 6.9957 0.00000
441 7.0000 0.00000
442 7.0313 0.00000
443 7.0756 0.00000
444 7.1318 0.00000
445 7.1410 0.00000
446 7.1747 0.00000
447 7.1925 0.00000
448 7.2223 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.451 -0.029 -0.312 -0.105 -0.003 -0.070
-4.357 2.232 0.285 0.051 0.239 0.067 0.002 0.045
-0.451 0.285 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.398 0.207 -0.039 0.119 0.027
-0.312 0.239 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3735.01431 113.32329 -2963.29677 -198.07084 2268.18193 1117.41198
Hartree 6044.82246 9691.42776 6537.82761 -318.67951 1159.26907 203.95801
E(xc) -2772.35858 -2774.43570 -2772.16853 0.97771 5.80597 4.89564
Local -10938.27334-18528.27714-12263.47037 543.32664 -3355.79897 -1241.88658
n-local -1260.12837 -1258.58730 -1257.79283 -8.15373 0.00321 -5.23475
augment 137.08958 139.34818 140.82072 -0.36557 2.26570 0.26295
Kinetic 11608.22063 11704.69598 11663.11115 -16.81931 -81.14229 -74.95926
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8275392 -16.6905350 -19.1546327 2.2153869 -1.4153775 4.4479901
in kB -12.9312066 -10.8853023 -12.4923477 1.4448402 -0.9230868 2.9009086
external PRESSURE = -12.1029522 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.483E+02 -.129E+02 -.766E+02 0.518E+02 0.140E+02 0.789E+02 -.354E+01 -.113E+01 -.225E+01 0.221E-02 -.819E-04 0.480E-03
-.558E+02 0.706E+02 -.960E+02 0.563E+02 -.712E+02 0.966E+02 -.515E+00 0.657E+00 -.583E+00 0.896E-03 -.729E-03 0.355E-03
-.522E+02 -.252E+02 -.188E+02 0.528E+02 0.263E+02 0.186E+02 -.603E+00 -.105E+01 0.206E+00 0.664E-04 0.152E-02 0.225E-03
-.292E+02 -.323E+01 -.342E+01 0.328E+02 0.406E+01 0.605E+01 -.355E+01 -.839E+00 -.264E+01 0.124E-02 0.869E-03 0.122E-02
-.550E+02 -.762E+02 -.413E+01 0.551E+02 0.796E+02 0.245E+01 -.167E+00 -.338E+01 0.167E+01 -.511E-03 0.153E-05 0.487E-03
-.601E+02 -.776E+01 0.274E+01 0.596E+02 0.824E+01 -.388E+01 0.528E+00 -.485E+00 0.114E+01 -.392E-03 -.102E-03 -.393E-03
-.403E+02 0.109E+03 -.430E+02 0.399E+02 -.111E+03 0.428E+02 0.453E+00 0.108E+01 0.280E+00 0.366E-03 0.347E-03 -.127E-02
-.359E+02 0.149E+03 -.125E+03 0.357E+02 -.152E+03 0.126E+03 0.260E+00 0.294E+01 -.119E+01 0.602E-03 0.328E-03 -.238E-02
-.102E+02 0.700E+02 0.267E+02 0.770E+01 -.708E+02 -.302E+02 0.252E+01 0.800E+00 0.347E+01 0.100E-02 -.939E-03 -.260E-02
-.451E+02 0.227E+02 0.223E+02 0.422E+02 -.246E+02 -.252E+02 0.288E+01 0.194E+01 0.287E+01 0.863E-04 -.426E-03 -.210E-02
-.336E+02 0.229E+02 0.821E+01 0.349E+02 -.204E+02 -.267E+01 -.133E+01 -.252E+01 -.555E+01 0.765E-04 -.100E-02 0.222E-03
-.981E+02 -.437E+02 0.117E+03 0.996E+02 0.443E+02 -.118E+03 -.152E+01 -.683E+00 0.128E+01 0.101E-03 -.980E-03 0.170E-03
-.621E+02 -.900E+02 0.925E+02 0.640E+02 0.915E+02 -.931E+02 -.195E+01 -.145E+01 0.600E+00 -.679E-03 -.149E-02 0.147E-02
0.357E+02 -.354E+01 0.101E+03 -.358E+02 0.314E+00 -.108E+03 0.125E+00 0.324E+01 0.674E+01 0.151E-02 -.898E-03 0.126E-02
0.147E+03 0.608E+02 -.551E+01 -.149E+03 -.614E+02 0.657E+01 0.135E+01 0.608E+00 -.105E+01 0.112E-02 -.231E-02 0.167E-02
0.129E+03 0.997E+02 0.390E+01 -.131E+03 -.101E+03 -.388E+01 0.146E+01 0.904E+00 -.125E-01 0.992E-03 -.257E-02 -.206E-03
-.133E+02 -.724E+02 0.712E+02 0.169E+02 0.789E+02 -.695E+02 -.362E+01 -.655E+01 -.171E+01 -.227E-03 -.191E-02 0.109E-02
-.104E+03 0.101E+02 0.629E+02 0.106E+03 -.117E+02 -.632E+02 -.194E+01 0.160E+01 0.269E+00 -.829E-03 -.124E-02 0.816E-03
-.140E+03 -.165E+02 0.233E+02 0.143E+03 0.161E+02 -.236E+02 -.226E+01 0.418E+00 0.326E+00 -.744E-03 -.427E-03 -.539E-03
-.261E+02 -.251E+01 0.363E+02 0.236E+02 -.284E+01 -.394E+02 0.253E+01 0.536E+01 0.315E+01 -.471E-03 -.138E-02 -.137E-02
0.630E+02 -.841E+02 0.125E+02 -.644E+02 0.850E+02 -.117E+02 0.144E+01 -.828E+00 -.727E+00 0.538E-03 -.217E-02 -.278E-03
0.923E+02 -.606E+02 0.643E+02 -.943E+02 0.607E+02 -.643E+02 0.199E+01 -.554E-01 0.572E-01 -.407E-03 -.151E-02 0.155E-02
-.346E+02 -.163E+02 -.263E+02 0.355E+02 0.198E+02 0.286E+02 -.929E+00 -.353E+01 -.233E+01 -.911E-04 -.402E-03 -.195E-02
-.428E+02 0.292E+02 -.469E+02 0.438E+02 -.291E+02 0.479E+02 -.952E+00 -.344E-01 -.916E+00 0.250E-03 -.757E-04 -.169E-02
0.352E+02 -.469E+02 -.114E+02 -.356E+02 0.480E+02 0.117E+02 0.476E+00 -.110E+01 -.330E+00 -.217E-03 -.249E-03 -.378E-03
-.289E+02 -.312E+02 -.227E+02 0.305E+02 0.341E+02 0.256E+02 -.157E+01 -.296E+01 -.295E+01 0.604E-03 -.638E-03 -.689E-03
0.107E+03 -.650E+02 -.277E+01 -.109E+03 0.668E+02 0.149E+01 0.231E+01 -.180E+01 0.127E+01 -.188E-02 -.657E-04 0.163E-02
0.989E+02 -.195E+02 -.288E+02 -.998E+02 0.195E+02 0.280E+02 0.894E+00 0.101E-02 0.762E+00 -.200E-02 -.201E-03 0.165E-02
0.294E+02 0.530E+02 -.657E+02 -.290E+02 -.543E+02 0.656E+02 -.389E+00 0.125E+01 0.115E+00 -.105E-02 0.389E-03 0.318E-03
-.473E+02 0.839E+02 -.775E+02 0.497E+02 -.861E+02 0.792E+02 -.247E+01 0.215E+01 -.167E+01 0.614E-03 0.304E-03 -.990E-03
0.831E+02 0.262E+02 -.411E+02 -.852E+02 -.291E+02 0.386E+02 0.205E+01 0.298E+01 0.247E+01 -.139E-02 0.105E-03 0.139E-02
0.661E+02 0.176E+02 -.497E+02 -.674E+02 -.213E+02 0.479E+02 0.129E+01 0.372E+01 0.173E+01 -.196E-02 0.386E-03 0.421E-02
0.790E+02 -.560E+02 -.584E+02 -.749E+02 0.615E+02 0.592E+02 -.418E+01 -.548E+01 -.862E+00 -.305E-02 0.839E-03 0.203E-02
0.271E+02 0.597E+02 -.142E+03 -.267E+02 -.610E+02 0.145E+03 -.406E+00 0.133E+01 -.252E+01 -.136E-02 -.114E-02 0.102E-02
-.398E+02 0.547E+02 -.126E+03 0.409E+02 -.551E+02 0.127E+03 -.107E+01 0.464E+00 -.148E+01 -.165E-03 -.498E-03 0.358E-03
0.710E+02 0.120E+02 -.277E+01 -.764E+02 -.167E+02 0.253E+01 0.540E+01 0.469E+01 0.246E+00 -.158E-02 -.700E-03 0.198E-02
0.117E+03 -.869E+02 0.779E+02 -.117E+03 0.895E+02 -.801E+02 0.622E+00 -.260E+01 0.215E+01 -.399E-02 0.946E-03 0.290E-02
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.817E+02 -.682E+02 0.107E+01 -.960E+00 0.206E+01 -.538E-02 0.170E-02 0.260E-02
-.420E+02 -.878E+01 -.548E+02 0.437E+02 0.110E+02 0.612E+02 -.169E+01 -.223E+01 -.640E+01 0.512E-03 -.605E-04 0.117E-02
-.163E+03 0.316E+01 0.267E+01 0.165E+03 -.380E+01 -.382E+01 -.202E+01 0.642E+00 0.113E+01 0.139E-02 0.150E-02 -.491E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.246E+02 -.219E+01 0.382E+00 -.130E+00 0.118E-02 0.177E-02 -.468E-03
-.769E+02 -.298E+02 0.195E+02 0.762E+02 0.288E+02 -.260E+02 0.701E+00 0.984E+00 0.651E+01 0.662E-03 0.576E-03 -.162E-03
0.807E+02 -.509E+02 -.401E+02 -.821E+02 0.514E+02 0.408E+02 0.140E+01 -.495E+00 -.653E+00 0.990E-04 -.359E-03 -.443E-03
0.130E+03 -.103E+02 -.153E+02 -.132E+03 0.106E+02 0.150E+02 0.213E+01 -.245E+00 0.302E+00 0.824E-03 -.232E-03 0.114E-02
-.293E+02 -.794E+01 -.352E+02 0.291E+02 0.991E+01 0.391E+02 0.241E+00 -.198E+01 -.389E+01 0.766E-03 -.104E-03 0.117E-02
0.484E+02 0.301E+02 0.857E+01 -.493E+02 -.304E+02 -.759E+01 0.836E+00 0.291E+00 -.989E+00 0.512E-03 0.881E-03 -.115E-02
-.522E+02 -.605E+02 0.583E+02 0.529E+02 0.615E+02 -.578E+02 -.640E+00 -.973E+00 -.463E+00 -.106E-02 0.936E-03 -.883E-04
-.406E+02 -.480E+02 0.124E+02 0.398E+02 0.487E+02 -.832E+01 0.739E+00 -.684E+00 -.408E+01 -.140E-02 0.796E-03 -.650E-03
-.103E+03 -.786E+02 0.988E+02 0.105E+03 0.804E+02 -.989E+02 -.243E+01 -.184E+01 0.126E+00 -.574E-03 0.112E-02 -.377E-03
-.197E+02 -.177E+02 0.920E+02 0.205E+02 0.177E+02 -.926E+02 -.780E+00 0.744E-01 0.612E+00 0.537E-03 -.335E-04 0.496E-03
0.114E+03 0.452E+02 0.795E+02 -.115E+03 -.459E+02 -.798E+02 0.902E+00 0.697E+00 0.311E+00 0.121E-02 -.838E-03 0.479E-04
0.139E+03 0.834E+02 0.270E+02 -.141E+03 -.856E+02 -.268E+02 0.258E+01 0.225E+01 -.255E+00 -.923E-03 -.663E-03 0.742E-03
0.745E+02 0.295E+02 0.626E+02 -.733E+02 -.306E+02 -.662E+02 -.122E+01 0.117E+01 0.359E+01 0.954E-03 -.699E-03 -.978E-03
-.179E+02 -.451E+02 0.122E+02 0.169E+02 0.485E+02 -.167E+02 0.991E+00 -.340E+01 0.452E+01 0.481E-03 -.115E-03 0.129E-02
0.373E+02 -.163E+02 -.690E+02 -.390E+02 0.180E+02 0.747E+02 0.171E+01 -.175E+01 -.572E+01 0.347E-02 0.137E-02 0.522E-03
0.161E+03 0.213E+02 0.518E+01 -.163E+03 -.220E+02 -.671E+01 0.242E+01 0.740E+00 0.153E+01 -.106E-02 0.611E-07 0.238E-02
0.157E+03 0.158E+02 -.276E+02 -.159E+03 -.164E+02 0.274E+02 0.152E+01 0.609E+00 0.254E+00 0.759E-03 -.703E-03 0.172E-02
-.152E+02 -.379E+02 -.258E+02 0.169E+02 0.361E+02 0.185E+02 -.176E+01 0.180E+01 0.728E+01 -.161E-03 0.604E-03 0.245E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.707E+00 -.863E+00 0.216E-02 0.144E-03 -.262E-05
-.145E+03 -.394E+02 -.996E+02 0.147E+03 0.391E+02 0.999E+02 -.228E+01 0.278E+00 -.347E+00 0.217E-02 0.123E-02 0.275E-03
0.289E+01 -.251E+02 -.157E+02 -.891E+01 0.286E+02 0.181E+02 0.602E+01 -.344E+01 -.244E+01 0.157E-02 -.319E-03 0.230E-03
0.373E+02 -.370E+02 0.105E+03 -.377E+02 0.376E+02 -.107E+03 0.464E+00 -.537E+00 0.262E+01 0.158E-02 0.575E-05 0.127E-02
0.973E+02 -.621E+02 0.128E+03 -.982E+02 0.631E+02 -.129E+03 0.882E+00 -.922E+00 0.110E+01 0.837E-04 -.371E-03 0.225E-02
0.310E+02 0.405E+02 0.478E+02 -.273E+02 -.444E+02 -.509E+02 -.365E+01 0.387E+01 0.305E+01 -.213E-03 -.114E-02 -.390E-03
-.171E+02 0.505E+02 -.115E+03 0.170E+02 -.503E+02 0.116E+03 0.391E-01 -.207E+00 -.922E+00 -.524E-03 -.110E-02 0.113E-02
-.760E+02 0.543E+02 -.953E+02 0.769E+02 -.551E+02 0.965E+02 -.980E+00 0.797E+00 -.115E+01 0.103E-02 -.110E-02 0.142E-02
0.564E+02 -.162E+01 0.401E+02 -.580E+02 0.432E+01 -.373E+02 0.168E+01 -.270E+01 -.281E+01 0.127E-02 -.716E-03 -.137E-02
0.829E+02 0.516E+02 0.434E+02 -.840E+02 -.521E+02 -.430E+02 0.110E+01 0.554E+00 -.406E+00 0.142E-02 0.328E-04 0.359E-03
-.301E+02 -.226E+02 0.196E+02 0.303E+02 0.236E+02 -.189E+02 -.165E+00 -.958E+00 -.677E+00 0.102E-02 -.403E-03 0.508E-03
0.395E+02 -.100E+02 0.203E+02 -.420E+02 0.118E+02 -.173E+02 0.244E+01 -.176E+01 -.306E+01 0.123E-03 -.292E-03 -.115E-02
-.117E+03 -.448E+02 -.479E+01 0.119E+03 0.469E+02 0.473E+01 -.266E+01 -.213E+01 0.598E-01 0.143E-02 -.355E-03 -.359E-03
-.794E+02 0.190E+02 -.189E+02 0.805E+02 -.188E+02 0.185E+02 -.107E+01 -.260E+00 0.355E+00 -.958E-04 0.398E-03 0.949E-03
0.581E+02 0.927E+02 0.502E+00 -.587E+02 -.934E+02 -.124E+01 0.578E+00 0.763E+00 0.740E+00 0.186E-02 0.933E-03 0.337E-03
0.139E+03 0.972E+02 0.390E+02 -.141E+03 -.990E+02 -.392E+02 0.239E+01 0.178E+01 0.192E+00 0.188E-02 0.276E-03 0.184E-03
-.739E+01 0.754E+02 0.296E+01 0.985E+01 -.776E+02 -.566E+01 -.246E+01 0.225E+01 0.269E+01 0.161E-02 -.111E-03 0.990E-04
-.529E+02 0.452E+02 -.434E+02 0.541E+02 -.481E+02 0.404E+02 -.120E+01 0.289E+01 0.294E+01 -.857E-03 -.718E-04 0.230E-02
-.188E+02 0.124E+01 -.747E+02 0.158E+02 0.408E+01 0.768E+02 0.299E+01 -.533E+01 -.210E+01 0.213E-02 0.147E-02 0.566E-03
0.770E+02 0.656E+02 0.534E+02 -.788E+02 -.673E+02 -.549E+02 0.176E+01 0.162E+01 0.147E+01 0.280E-02 0.129E-02 0.157E-02
0.718E+02 0.627E+02 0.151E+02 -.739E+02 -.635E+02 -.155E+02 0.208E+01 0.816E+00 0.332E+00 0.309E-02 0.199E-02 0.808E-03
-.748E+02 0.332E+02 -.640E+02 0.781E+02 -.398E+02 0.627E+02 -.330E+01 0.657E+01 0.136E+01 0.126E-02 0.240E-02 -.933E-04
-.144E+03 -.662E+02 -.144E+03 0.146E+03 0.674E+02 0.145E+03 -.171E+01 -.118E+01 -.871E+00 0.246E-02 0.147E-02 0.308E-03
-.154E+03 -.242E+02 -.147E+03 0.157E+03 0.243E+02 0.149E+03 -.257E+01 -.112E+00 -.147E+01 0.272E-02 0.103E-02 0.895E-03
-.473E+02 -.556E+02 0.333E+02 0.443E+02 0.555E+02 -.372E+02 0.299E+01 0.938E-01 0.389E+01 -.286E-02 0.296E-02 0.292E-02
0.816E+00 -.714E+02 -.457E+02 -.129E+00 0.726E+02 0.477E+02 -.676E+00 -.122E+01 -.197E+01 0.191E-03 0.127E-02 0.272E-02
0.118E+03 0.219E+01 0.136E+02 -.120E+03 -.330E+01 -.129E+02 0.200E+01 0.111E+01 -.758E+00 -.123E-02 0.651E-03 0.433E-03
-.211E+02 0.864E+01 0.832E+02 0.248E+02 -.121E+02 -.796E+02 -.368E+01 0.349E+01 -.363E+01 -.163E-02 0.432E-03 0.136E-02
-.844E+02 -.706E+02 0.156E+03 0.860E+02 0.712E+02 -.158E+03 -.159E+01 -.604E+00 0.140E+01 0.121E-02 0.166E-02 0.300E-02
-.136E+03 -.558E+02 0.696E+02 0.139E+03 0.556E+02 -.697E+02 -.318E+01 0.181E+00 0.139E+00 -.178E-02 0.459E-02 0.217E-02
0.408E+02 -.236E+02 0.555E+02 -.414E+02 0.280E+02 -.580E+02 0.588E+00 -.440E+01 0.250E+01 -.713E-03 -.229E-02 -.416E-03
0.982E+01 -.263E+02 -.196E+02 -.105E+02 0.278E+02 0.195E+02 0.699E+00 -.151E+01 0.428E-01 -.402E-03 -.281E-03 -.158E-02
-.761E+02 0.738E+01 0.111E+03 0.761E+02 -.650E+01 -.112E+03 -.688E-01 -.881E+00 0.139E+01 0.104E-03 0.694E-04 -.259E-03
-.158E+02 -.256E+02 0.959E+02 0.135E+02 0.296E+02 -.974E+02 0.233E+01 -.400E+01 0.157E+01 0.156E-03 0.170E-03 -.406E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.890E+00 0.597E+00 0.296E+01 0.111E-02 0.852E-04 -.913E-03
-.104E+03 0.533E+02 0.797E+02 0.105E+03 -.541E+02 -.804E+02 -.512E+00 0.735E+00 0.713E+00 0.307E-04 0.211E-03 -.134E-02
-.439E+02 -.342E+01 -.803E+02 0.441E+02 0.310E+01 0.811E+02 -.190E+00 0.318E+00 -.834E+00 -.114E-03 -.839E-04 -.511E-03
0.245E+02 -.377E+02 -.136E+03 -.261E+02 0.385E+02 0.138E+03 0.161E+01 -.876E+00 -.266E+01 -.194E-03 -.242E-03 -.136E-02
-.175E+02 0.204E+02 -.453E+02 0.198E+02 -.240E+02 0.464E+02 -.224E+01 0.361E+01 -.111E+01 0.112E-02 0.514E-03 0.286E-04
-.275E+02 0.707E+02 0.362E+02 0.300E+02 -.738E+02 -.339E+02 -.252E+01 0.304E+01 -.235E+01 0.377E-03 -.540E-03 -.404E-03
0.400E+02 -.335E+02 0.618E+02 -.432E+02 0.384E+02 -.641E+02 0.315E+01 -.490E+01 0.234E+01 0.392E-03 0.432E-03 -.906E-03
0.658E+02 0.831E+02 0.156E+03 -.664E+02 -.847E+02 -.158E+03 0.600E+00 0.163E+01 0.111E+01 0.459E-03 0.219E-03 -.536E-03
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.991E+00 0.844E+00 0.173E+01 -.140E-02 0.400E-03 -.428E-03
0.182E+02 0.143E+02 0.305E+02 -.139E+02 -.198E+02 -.291E+02 -.432E+01 0.551E+01 -.134E+01 -.136E-02 0.636E-04 0.278E-03
-.924E+01 -.110E+03 -.659E+02 0.955E+01 0.112E+03 0.672E+02 -.304E+00 -.190E+01 -.126E+01 -.121E-02 0.856E-03 0.265E-03
-.454E+02 -.960E+02 -.718E+02 0.464E+02 0.967E+02 0.731E+02 -.913E+00 -.689E+00 -.135E+01 0.303E-03 0.899E-04 -.593E-03
0.632E+02 -.347E+01 0.325E+02 -.673E+02 0.539E+01 -.390E+02 0.407E+01 -.192E+01 0.648E+01 -.880E-03 -.134E-03 -.103E-02
0.113E+03 -.478E+02 -.870E+02 -.115E+03 0.488E+02 0.889E+02 0.186E+01 -.988E+00 -.189E+01 -.140E-02 -.103E-02 -.222E-02
0.109E+03 -.737E+02 -.420E+02 -.110E+03 0.744E+02 0.416E+02 0.985E+00 -.695E+00 0.325E+00 -.937E-03 -.488E-03 -.136E-02
0.460E+02 -.438E+02 0.305E+02 -.473E+02 0.446E+02 -.323E+02 0.127E+01 -.835E+00 0.175E+01 -.759E-03 0.105E-02 -.979E-03
-.273E+02 0.444E+02 0.590E+02 0.269E+02 -.442E+02 -.601E+02 0.314E+00 -.214E+00 0.110E+01 -.513E-04 0.191E-02 0.375E-03
-.616E+02 0.712E+02 0.544E+02 0.627E+02 -.717E+02 -.556E+02 -.106E+01 0.450E+00 0.123E+01 -.148E-02 0.202E-02 0.768E-04
0.109E+03 0.542E+01 0.634E+02 -.114E+03 -.522E+01 -.648E+02 0.500E+01 -.212E+00 0.147E+01 0.151E-02 0.147E-02 -.258E-02
-.131E+03 0.354E+02 -.854E+01 0.139E+03 -.366E+02 0.747E+01 -.828E+01 0.117E+01 0.107E+01 0.308E-03 -.159E-02 -.254E-02
-.405E+02 0.383E+02 0.496E+02 0.423E+02 -.399E+02 -.526E+02 -.174E+01 0.159E+01 0.303E+01 0.443E-03 0.512E-03 -.142E-02
0.828E+02 -.718E+02 -.120E+03 -.839E+02 0.743E+02 0.125E+03 0.107E+01 -.246E+01 -.470E+01 -.501E-02 -.129E-03 0.308E-02
-.969E+02 -.140E+02 0.726E+02 0.100E+03 0.129E+02 -.749E+02 -.353E+01 0.108E+01 0.233E+01 0.203E-02 0.227E-02 0.172E-02
0.706E+02 0.122E+01 -.743E+02 -.690E+02 -.263E+01 0.763E+02 -.162E+01 0.141E+01 -.200E+01 0.607E-02 0.943E-03 -.272E-02
0.313E+02 0.620E+02 0.117E+03 -.330E+02 -.637E+02 -.120E+03 0.171E+01 0.171E+01 0.354E+01 -.140E-02 0.478E-03 0.224E-03
-.363E+00 0.221E+02 -.136E+03 0.736E+00 -.226E+02 0.141E+03 -.381E+00 0.505E+00 -.540E+01 0.658E-02 0.274E-02 0.131E-02
0.910E+01 0.885E+02 0.826E+02 -.119E+02 -.952E+02 -.848E+02 0.283E+01 0.669E+01 0.229E+01 -.197E-03 0.197E-03 0.152E-02
0.652E+02 -.289E+02 0.680E+02 -.663E+02 0.295E+02 -.698E+02 0.105E+01 -.640E+00 0.178E+01 0.277E-02 -.511E-03 -.118E-02
0.134E+03 0.920E+01 0.201E+02 -.158E+03 -.244E+02 0.996E+01 0.245E+02 0.152E+02 -.301E+02 0.186E-02 -.389E-02 0.215E-02
0.647E+02 0.174E+03 -.168E+03 -.844E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 0.158E-02 -.272E-03 0.303E-03
0.705E+02 -.186E+03 0.238E+03 -.807E+02 0.227E+03 -.274E+03 0.102E+02 -.413E+02 0.351E+02 0.192E-02 0.565E-02 0.487E-02
-.278E+02 0.286E+03 -.142E+03 0.368E+02 -.329E+03 0.176E+03 -.897E+01 0.433E+02 -.345E+02 0.378E-02 -.509E-02 -.132E-01
-.169E+03 -.277E+03 0.219E+02 0.183E+03 0.331E+03 -.293E+02 -.139E+02 -.534E+02 0.742E+01 -.105E-04 -.194E-02 -.858E-02
-.644E+02 -.241E+02 0.106E+03 0.846E+02 0.363E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 -.956E-04 -.324E-02 0.611E-02
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.545E-03 -.408E-02 -.833E-02
0.160E+03 -.643E+02 0.175E+03 -.198E+03 0.809E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 -.103E-02 0.101E-02 -.401E-02
-.116E+03 0.833E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.178E+02 -.324E+02 -.209E-02 -.209E-02 0.473E-02
0.182E+03 -.205E+03 -.978E+02 -.214E+03 0.249E+03 0.885E+02 0.326E+02 -.443E+02 0.929E+01 -.927E-02 0.454E-02 0.166E-01
-.156E+03 -.251E+02 -.143E+03 0.187E+03 0.174E+02 0.171E+03 -.312E+02 0.766E+01 -.279E+02 0.455E-02 0.137E-02 0.388E-02
-.207E+02 0.216E+03 0.110E+02 -.628E+01 -.262E+03 -.212E+02 0.269E+02 0.459E+02 0.101E+02 0.537E-02 -.577E-02 0.242E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.346E+02 0.226E+02 -.166E-02 0.743E-02 -.233E-02
0.347E+03 0.131E+03 0.884E+01 -.397E+03 -.151E+03 0.809E+00 0.501E+02 0.200E+02 -.965E+01 0.198E-02 0.288E-03 -.177E-02
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.303E+03 -.317E+02 -.350E+01 -.408E+02 -.859E-02 0.142E-01 0.194E-01
-.212E+03 -.567E+02 -.194E+03 0.233E+03 0.828E+02 0.220E+03 -.209E+02 -.261E+02 -.251E+02 0.895E-02 0.494E-04 0.331E-02
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.133E+02 0.500E-02 0.301E-02 -.409E-02
-.112E+03 -.669E+02 0.193E+03 0.156E+03 0.923E+02 -.213E+03 -.441E+02 -.254E+02 0.197E+02 -.112E-01 -.521E-02 -.422E-02
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.655E+01 0.506E+02 0.188E+02 -.925E+01 0.374E-03 -.282E-02 0.175E-02
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.158E+02 0.304E-02 -.606E-03 0.113E-01
0.113E+03 -.967E+02 -.956E+02 -.121E+03 0.124E+03 0.129E+03 0.836E+01 -.276E+02 -.331E+02 -.684E-02 -.446E-03 -.867E-04
0.220E+03 0.544E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.255E+02 0.105E+02 -.454E+02 -.616E-02 -.846E-02 -.524E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 0.996E-03 0.745E-04 -.148E-03
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.704E-02 0.251E-02 -.134E-02
-.123E+02 0.816E+02 0.274E+03 0.195E+02 -.809E+02 -.329E+03 -.721E+01 -.640E+00 0.558E+02 0.222E-04 -.272E-02 0.253E-02
-.107E+02 -.424E+02 0.244E+01 0.109E+02 0.479E+02 -.472E+01 -.219E+00 -.554E+01 0.228E+01 0.951E-04 -.149E-04 0.307E-04
-.439E+01 0.566E+02 -.476E+02 0.386E+01 -.619E+02 0.501E+02 0.522E+00 0.535E+01 -.245E+01 0.103E-03 -.360E-03 -.630E-03
-.425E+02 -.143E+02 0.544E+02 0.459E+02 0.158E+02 -.590E+02 -.339E+01 -.147E+01 0.456E+01 0.135E-03 -.134E-03 -.104E-03
-.247E+02 -.426E+02 0.189E+02 0.285E+02 0.470E+02 -.184E+02 -.385E+01 -.439E+01 -.448E+00 -.316E-04 0.933E-04 0.431E-03
0.609E+02 0.207E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 0.159E-03 -.569E-03 -.111E-03
0.566E+02 0.469E+02 -.294E+01 -.606E+02 -.511E+02 0.238E+01 0.395E+01 0.425E+01 0.562E+00 0.509E-03 -.162E-03 -.207E-03
-.350E+02 0.260E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.433E+01 0.181E+01 -.408E-03 -.389E-03 0.190E-04
-.641E+02 -.485E+01 -.125E+01 0.700E+02 0.504E+01 0.180E+01 -.585E+01 -.185E+00 -.544E+00 -.115E-03 -.178E-03 -.339E-03
0.292E+02 -.353E+02 -.114E+02 -.325E+02 0.395E+02 0.136E+02 0.335E+01 -.423E+01 -.226E+01 -.900E-04 -.292E-03 0.363E-04
0.442E+02 0.725E+00 0.175E+02 -.500E+02 -.153E+01 -.176E+02 0.579E+01 0.805E+00 0.213E-01 0.326E-04 -.450E-03 0.228E-03
0.399E+02 -.230E+02 0.238E+01 -.441E+02 0.264E+02 -.493E+01 0.414E+01 -.336E+01 0.254E+01 -.559E-03 -.129E-03 0.221E-03
-.238E+02 0.314E+02 -.249E+02 0.281E+02 -.347E+02 0.274E+02 -.427E+01 0.330E+01 -.251E+01 0.159E-04 0.215E-03 -.361E-03
-.233E+01 0.381E+02 -.615E+02 0.244E+01 -.426E+02 0.655E+02 -.110E+00 0.450E+01 -.397E+01 -.142E-03 -.209E-03 0.961E-04
-.432E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.408E+01 0.259E+00 -.416E+01 0.160E-03 -.391E-03 0.877E-04
0.325E+02 -.253E+02 0.334E+02 -.327E+02 0.300E+02 -.371E+02 0.261E+00 -.470E+01 0.370E+01 -.106E-02 0.996E-04 0.155E-03
0.408E+02 -.274E+02 0.350E+02 -.451E+02 0.280E+02 -.390E+02 0.438E+01 -.598E+00 0.392E+01 -.105E-02 0.213E-03 0.733E-03
-.562E+02 0.220E+01 0.158E+02 0.605E+02 -.357E+01 -.195E+02 -.432E+01 0.138E+01 0.371E+01 0.458E-03 0.269E-03 -.330E-03
-.713E+02 -.914E+01 -.118E+02 0.769E+02 0.933E+01 0.135E+02 -.561E+01 -.200E+00 -.165E+01 0.216E-03 0.426E-03 -.516E-04
0.456E+02 -.287E+02 -.236E+02 -.499E+02 0.302E+02 0.272E+02 0.431E+01 -.157E+01 -.358E+01 -.166E-03 0.870E-04 0.218E-03
0.753E+02 -.227E+01 0.939E+01 -.809E+02 0.190E+01 -.111E+02 0.559E+01 0.371E+00 0.167E+01 -.261E-03 -.127E-03 0.106E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.469E+01 -.361E+01 0.260E+00 -.156E-03 0.156E-03 -.443E-04
0.488E+02 0.326E+02 -.589E+01 -.535E+02 -.362E+02 0.611E+01 0.471E+01 0.359E+01 -.223E+00 -.501E-04 0.300E-04 0.230E-04
0.658E+02 0.178E+02 0.129E+02 -.700E+02 -.200E+02 -.167E+02 0.415E+01 0.219E+01 0.377E+01 -.151E-03 -.826E-04 0.321E-03
0.656E+02 0.127E+02 -.851E+01 -.712E+02 -.129E+02 0.100E+02 0.556E+01 0.256E+00 -.154E+01 0.427E-04 -.626E-04 0.742E-03
-.622E+02 -.321E+02 -.497E+02 0.662E+02 0.338E+02 0.535E+02 -.401E+01 -.166E+01 -.386E+01 0.509E-03 0.222E-04 0.305E-04
-.713E+02 -.838E+01 -.316E+02 0.770E+02 0.813E+01 0.303E+02 -.576E+01 0.249E+00 0.130E+01 0.582E-03 0.274E-03 -.308E-03
0.117E+02 -.703E+01 0.424E+02 -.110E+02 0.734E+01 -.483E+02 -.750E+00 -.305E+00 0.589E+01 0.500E-03 0.103E-03 0.309E-03
0.486E+02 -.339E+02 0.472E+02 -.524E+02 0.367E+02 -.506E+02 0.385E+01 -.281E+01 0.331E+01 0.641E-04 -.243E-04 0.910E-05
-.182E+01 0.147E+02 -.596E+02 0.135E+01 -.145E+02 0.653E+02 0.467E+00 -.215E+00 -.569E+01 0.353E-04 -.254E-03 -.387E-03
-.375E+02 0.288E+02 -.385E+02 0.415E+02 -.315E+02 0.417E+02 -.399E+01 0.266E+01 -.319E+01 -.250E-03 0.113E-03 0.734E-04
-.405E+02 -.254E+02 -.974E+01 0.452E+02 0.290E+02 0.984E+01 -.473E+01 -.360E+01 -.996E-01 -.485E-04 -.232E-03 -.533E-04
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.123E+00 0.188E-03 0.104E-03 0.157E-03
0.413E+02 0.313E+02 0.387E+02 -.446E+02 -.357E+02 -.411E+02 0.321E+01 0.446E+01 0.243E+01 0.317E-03 -.263E-03 0.310E-03
0.479E+02 0.297E+02 0.114E+02 -.537E+02 -.298E+02 -.123E+02 0.588E+01 0.569E-01 0.840E+00 0.280E-03 0.437E-03 0.123E-03
-.455E+02 -.334E+02 -.478E+02 0.483E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.279E+01 0.998E-04 -.115E-03 -.149E-03
-.680E+02 -.702E+01 -.524E+02 0.738E+02 0.637E+01 0.540E+02 -.576E+01 0.639E+00 -.155E+01 -.422E-04 0.341E-03 0.194E-03
0.611E+01 -.262E+02 -.576E+02 -.780E+01 0.278E+02 0.628E+02 0.169E+01 -.166E+01 -.517E+01 0.329E-03 0.169E-03 0.732E-04
0.734E+02 0.115E+02 -.105E+00 -.791E+02 -.123E+02 0.125E+01 0.572E+01 0.793E+00 -.115E+01 -.377E-05 0.212E-03 -.185E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.705E+02 -.151E+01 -.250E+01 0.514E+01 0.449E-04 0.158E-03 0.268E-03
-.415E+02 -.184E+02 0.145E+02 0.473E+02 0.195E+02 -.155E+02 -.576E+01 -.109E+01 0.995E+00 -.967E-05 0.642E-03 0.670E-03
-.408E+02 0.216E+02 0.634E+02 0.431E+02 -.229E+02 -.686E+02 -.233E+01 0.134E+01 0.525E+01 0.255E-03 -.576E-05 0.663E-04
0.244E+02 -.178E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.242E+01 -.137E+01 -.522E+01 -.259E-03 0.112E-03 0.282E-04
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.600E-01 0.504E+01 0.300E+01 -.160E-03 0.685E-04 -.387E-03
0.380E+02 0.217E+02 0.615E+02 -.415E+02 -.223E+02 -.662E+02 0.352E+01 0.638E+00 0.463E+01 -.246E-03 -.202E-04 -.782E-04
-.234E+00 -.462E+02 -.371E+02 0.128E+00 0.513E+02 0.401E+02 0.108E+00 -.507E+01 -.294E+01 -.194E-03 0.287E-03 0.297E-04
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.506E+00 -.477E+01 0.157E-04 0.162E-03 -.274E-04
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.173E+02 0.500E+02 0.207E+01 -.136E+01 -.535E+01 -.590E-03 0.693E-05 -.368E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.483E+01 -.310E+01 -.453E+00 -.190E-03 -.914E-04 -.764E-03
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.301E+02 -.220E+01 0.149E+01 0.508E+01 -.138E-03 0.289E-03 0.135E-03
-.401E+02 0.357E+02 0.210E+02 0.450E+02 -.386E+02 -.215E+02 -.495E+01 0.290E+01 0.488E+00 -.174E-03 0.238E-03 0.216E-03
0.561E+02 0.257E+01 0.316E+02 -.617E+02 -.442E+01 -.360E+02 0.558E+01 0.185E+01 0.432E+01 0.211E-03 0.201E-03 -.112E-03
0.989E+01 -.184E+02 0.177E+02 -.128E+02 0.202E+02 -.225E+02 0.292E+01 -.182E+01 0.484E+01 0.923E-04 -.133E-04 0.804E-04
-----------------------------------------------------------------------------------------------
0.889E+01 0.504E+01 0.606E+02 -.117E-12 0.959E-13 0.288E-12 -.894E+01 -.508E+01 -.607E+02 0.221E-01 0.114E-01 0.576E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67066 5.99050 11.87774 0.000504 -0.003398 0.000832
0.30042 6.68734 12.47379 0.001279 -0.004557 0.001126
0.38866 7.96094 11.89409 0.006552 0.000826 -0.002583
12.84747 8.07684 10.86369 -0.004029 -0.001925 -0.005080
1.31404 8.90350 12.32635 0.003498 0.002617 -0.003107
2.12802 8.48719 13.37289 0.001593 -0.005248 0.002243
2.05319 7.20445 0.46379 0.003840 -0.000793 0.005298
1.14321 6.25253 0.02039 0.002219 0.001706 0.001606
2.90528 7.17391 1.67980 0.000240 0.003223 0.003297
3.02356 9.31727 0.74193 0.001488 -0.000084 0.001857
3.67147 9.06962 3.10809 -0.004109 -0.007968 -0.002967
4.61008 10.08946 3.24772 0.009516 0.004856 -0.004376
4.70066 10.80141 4.44504 0.007049 0.008498 -0.002089
3.84509 10.47319 5.49457 0.000851 0.008281 0.006720
2.91228 9.43632 5.36344 -0.005473 0.001862 0.003076
2.82534 8.73548 4.17449 -0.006051 -0.000732 0.008619
4.49097 12.27601 7.01542 -0.004509 -0.001234 -0.004809
5.87915 12.37692 7.04962 0.009159 -0.005252 -0.002775
6.46234 0.03326 7.62653 0.004116 0.004690 -0.000007
5.65321 1.04162 8.15290 -0.002377 0.004730 0.005929
4.26064 0.94726 8.07569 -0.009325 0.006636 0.000696
3.68456 13.29823 7.50334 -0.002171 0.002167 0.000966
7.21277 2.06505 9.84566 -0.001837 -0.003450 0.005745
7.33314 3.43429 10.41745 -0.001895 0.003179 0.000979
6.37280 4.24947 9.80984 0.008816 -0.002472 0.005429
5.68033 3.45276 8.77427 0.006864 0.000594 0.004241
6.17337 5.58127 10.16098 0.002932 0.001085 -0.000990
7.05182 6.06306 11.12348 -0.003046 -0.002226 -0.002851
8.03042 5.25472 11.70786 -0.005499 0.003692 -0.001215
8.19608 3.90948 11.39892 -0.002710 0.001045 -0.000348
8.88844 6.10685 12.55840 -0.000323 -0.002490 -0.001181
7.25011 7.45629 11.60538 0.000060 0.003688 -0.006537
9.31387 8.56453 12.54810 0.010372 0.005788 0.000523
10.31584 8.50389 0.05206 0.001816 -0.003357 0.004341
11.30891 9.47351 0.08332 -0.000958 -0.004847 -0.001300
11.28247 10.52778 12.64497 0.011005 0.006554 0.004528
10.24794 10.63479 11.71604 0.000516 -0.002492 -0.010065
9.26518 9.65160 11.66047 0.003889 0.004361 -0.007676
12.64184 11.96751 0.42347 -0.000882 -0.001646 -0.002278
0.44349 12.09846 0.79780 0.015293 -0.001713 -0.010292
0.76459 12.49794 2.10099 0.006734 -0.002876 -0.003207
13.27347 12.79908 2.99429 0.003099 0.002568 0.016668
11.93935 12.77590 2.56493 -0.008388 0.002235 0.000362
11.61815 12.34647 1.29369 -0.007697 0.004636 -0.004146
12.61786 12.31971 5.28865 -0.000029 -0.003382 -0.003186
12.67744 13.03091 6.57073 0.007325 0.003665 -0.004292
0.19729 0.47615 6.50602 -0.010787 -0.007308 0.004179
0.67804 0.52918 5.08033 -0.000114 -0.000480 0.007502
0.61857 1.16421 7.64115 0.000273 0.003987 0.009760
13.38654 0.96134 8.79085 0.004658 0.007362 -0.011391
12.22110 0.20035 8.76585 0.000348 0.006929 -0.002278
11.85365 12.89118 7.67581 0.000162 0.008116 -0.002407
11.52287 0.31043 10.05866 -0.002669 0.005868 0.005170
0.04752 1.48992 10.20480 -0.002859 -0.009556 -0.001668
11.98510 1.47674 12.21831 0.008037 -0.004898 -0.006517
10.63449 1.48893 12.61298 -0.017229 -0.000290 -0.002298
10.26365 1.93494 0.40979 -0.021118 -0.002080 0.000963
11.23115 2.40216 1.30036 0.005700 -0.003747 -0.009718
12.57796 2.36657 0.93063 0.004933 0.003932 0.017186
12.95650 1.89576 13.14710 0.000963 0.000041 -0.002780
9.83001 3.39180 3.06060 -0.000870 -0.003076 -0.005562
8.87820 4.03335 2.26054 -0.004929 0.003279 0.006779
7.81024 4.71234 2.85405 -0.008147 0.005587 0.002395
7.68210 4.75508 4.24084 0.005796 -0.008440 -0.003609
8.62873 4.09503 5.03745 0.005994 -0.002047 0.005836
9.69135 3.41329 4.45694 -0.008909 0.008202 -0.011124
5.44413 5.37604 5.40470 0.001880 0.002802 0.004527
5.16414 6.51624 6.35298 -0.006269 0.005249 0.001860
6.27337 7.37094 6.34805 -0.016487 -0.003024 -0.005107
7.22205 6.88314 5.32368 -0.004745 0.002920 0.007471
6.41451 8.45259 7.21435 -0.006549 -0.004485 0.000803
5.34095 8.66036 8.06899 0.004867 -0.005238 -0.005733
4.18737 7.87420 8.02553 0.011006 0.002424 0.002641
4.06713 6.76940 7.17850 0.005602 -0.001634 -0.008880
3.18249 8.49718 8.93502 0.003456 0.004407 0.000018
5.13927 9.75986 9.04298 -0.004810 0.006786 0.005646
3.07398 10.78960 10.00911 0.001650 -0.012069 -0.002331
1.70995 10.94069 9.73785 -0.017403 0.000626 -0.003584
1.03564 12.10727 10.08989 -0.008144 -0.005247 0.000582
1.73502 13.18867 10.63349 -0.003662 -0.003784 -0.001325
3.06603 12.99558 11.01877 -0.001995 0.007159 0.005695
3.72874 11.80152 10.73346 -0.005795 -0.002160 0.000472
1.49910 3.63829 10.04793 0.004540 -0.005494 0.008306
0.09664 3.06518 10.20491 0.010886 -0.001632 0.009832
12.63670 3.59313 9.21925 -0.018421 0.005782 -0.002995
13.03293 4.30894 8.14071 -0.005222 0.002670 -0.003279
0.90361 4.53098 7.86055 0.020722 0.004026 -0.017089
1.86289 4.18248 8.74851 -0.008945 -0.004247 -0.004617
11.14410 5.87559 7.93327 -0.005613 0.003847 0.001335
10.92836 6.99908 7.01611 -0.003487 0.005747 -0.003442
11.57233 6.71533 5.80284 -0.003877 0.003204 0.002178
12.36481 5.47331 5.98989 0.001345 0.000056 -0.002318
11.44177 7.54007 4.68757 -0.001270 -0.000332 0.005805
10.67915 8.68396 4.90272 0.003428 0.001750 0.006065
10.15449 9.01380 6.15463 0.007247 -0.003187 -0.000715
10.23717 8.17781 7.25604 0.003476 -0.002724 0.003227
9.37453 10.26058 6.03074 0.005180 -0.006004 0.006254
10.14740 9.66982 3.92481 -0.002145 -0.002343 0.006107
8.65768 11.69560 4.14917 -0.000852 -0.003211 -0.000457
7.86099 11.58139 3.00564 -0.000868 -0.003111 0.000129
7.06527 12.65087 2.59371 0.003306 0.002024 0.004248
7.06812 0.36792 3.33943 0.000921 0.002219 -0.004878
7.90889 0.49568 4.45050 0.004772 0.000821 0.003130
8.70403 12.90729 4.85091 0.001014 -0.001489 0.003445
5.61497 1.72455 1.94546 0.006661 0.000553 0.008828
4.42666 2.45212 2.05479 -0.003049 0.006796 0.014206
3.78045 2.86433 0.89252 0.000195 0.001476 -0.003794
4.30070 2.54452 13.10532 -0.006072 0.003960 -0.002648
5.48607 1.81436 13.02030 -0.002351 -0.003219 -0.001573
6.16316 1.41106 0.70001 0.004066 -0.003553 -0.008976
12.13099 6.88343 10.96160 -0.001588 -0.002937 0.000931
3.40631 8.49232 1.83545 0.004441 -0.001363 0.003372
6.21376 2.15242 8.84019 0.002970 -0.012140 -0.000607
8.45356 7.44490 12.35543 0.000995 0.006883 0.001066
13.45359 13.01343 4.39364 0.001763 -0.001688 -0.018344
12.34672 1.05454 10.90380 0.003225 0.003346 -0.008670
6.75681 5.63122 4.90036 -0.002648 0.003116 -0.005630
3.78054 9.66628 9.47383 -0.001093 0.005545 0.004444
12.11382 5.04289 7.33806 -0.002103 -0.007852 0.007726
9.35442 10.57793 4.66878 -0.005056 0.005053 0.001714
3.80901 11.10238 6.71428 0.000938 0.007813 0.007837
12.24592 4.86894 12.12472 -0.004273 -0.003401 -0.005735
12.60858 8.98182 10.07635 -0.007547 -0.008271 -0.003306
3.10507 6.24412 2.44638 0.000234 0.002950 0.005505
3.32981 10.49060 0.60046 0.002672 0.000792 0.005255
12.31487 11.46940 12.63954 0.003658 0.004786 -0.000880
7.79751 1.05022 10.18336 -0.003776 0.004903 0.001856
4.81939 3.82981 7.99078 0.004668 -0.002565 -0.005202
9.80812 5.74313 13.27394 -0.002693 0.007338 -0.003279
6.54107 8.42890 11.39443 0.003160 -0.005963 -0.008932
10.97952 2.78073 2.61130 -0.001377 0.000347 0.011992
12.00039 11.29139 5.04583 -0.001791 0.001609 -0.000622
1.50924 1.26340 4.57813 -0.000585 -0.009116 0.002514
10.41050 13.32267 10.30519 -0.007124 -0.006041 0.000742
2.26692 3.70448 11.01461 -0.001485 -0.009770 -0.013583
1.22972 1.00433 10.84595 0.006486 0.000550 -0.001288
4.74749 4.42661 5.11228 -0.007390 -0.001947 0.003551
8.22004 7.44281 4.89062 -0.004604 -0.004710 -0.001860
2.04497 8.09349 9.14743 -0.002380 0.003201 0.001556
5.94964 10.60062 9.38636 -0.005093 -0.004299 -0.010739
6.23854 1.43846 3.14717 0.005368 0.002919 -0.001815
10.59532 5.66949 9.01453 -0.000546 -0.005093 -0.000761
13.11393 4.91152 5.21026 -0.004406 -0.003657 0.005295
8.81511 10.87574 6.93518 -0.004866 -0.000435 0.001484
10.29301 9.69275 2.71752 -0.001291 -0.001079 0.000339
1.35618 9.91062 11.91728 0.001922 -0.003715 -0.001358
1.04825 5.26643 0.47556 -0.001048 -0.001073 0.005575
5.24592 10.35562 2.40605 0.005300 0.003756 0.001933
5.41543 11.61677 4.53919 -0.000470 0.004932 0.001728
2.23555 9.22037 6.19074 -0.001410 0.008772 -0.000458
2.08132 7.94727 4.06025 -0.000310 0.006088 0.003107
6.52137 11.57067 6.70246 0.007223 -0.000137 0.000610
7.54598 0.08703 7.71605 0.002243 0.002058 0.002992
3.63750 1.72920 8.50276 -0.007261 0.004129 0.003615
2.60650 13.15773 7.49569 0.005347 0.000917 -0.000481
5.41242 6.20194 9.69051 0.001965 0.001847 -0.003108
8.97361 3.29970 11.85910 0.000284 -0.002574 0.002049
10.33394 7.69321 0.77215 0.006151 0.002671 0.007834
12.08303 9.42546 0.84766 0.000523 0.007950 -0.001261
10.20700 11.48471 11.03749 0.006063 -0.002372 -0.004476
8.46353 9.74296 10.92832 0.008626 -0.004819 -0.002972
1.23916 11.83885 0.09937 0.003726 0.000192 0.009756
1.80781 12.53277 2.41638 0.000805 -0.004744 0.006517
11.14296 13.07079 3.24735 -0.005392 0.001169 0.004067
10.57815 12.27875 0.97715 0.006866 0.001563 0.004057
1.48416 1.82451 7.61017 0.000664 -0.002452 0.004308
10.98728 12.22856 7.70616 -0.007814 -0.011366 -0.003105
9.87109 1.11277 11.93476 -0.008865 0.001786 -0.005269
9.21436 1.89244 0.70194 0.010133 0.004336 -0.007117
13.33330 2.68363 1.65181 0.000860 -0.000970 -0.009447
0.47801 1.85540 12.89844 -0.002676 0.000102 -0.005574
9.00680 4.07132 1.18249 -0.000441 -0.001995 -0.013419
7.09091 5.24450 2.22981 -0.001291 0.002177 -0.001249
8.53902 4.13992 6.12517 0.000942 0.004715 0.004616
10.44217 2.91139 5.06908 0.001647 -0.002114 -0.001819
7.28824 9.10398 7.22438 -0.001208 0.004534 0.005862
3.17272 6.15069 7.15718 -0.005327 -0.003566 -0.000390
1.13857 10.13716 9.28094 -0.011432 -0.003388 -0.007614
13.50402 12.12635 9.92809 0.008882 0.000774 0.001415
3.59083 0.32903 11.53558 0.006449 -0.005664 -0.001189
4.76882 11.68780 11.02642 0.001207 -0.008538 -0.004110
13.30543 3.36639 11.21519 0.006874 0.003641 -0.003317
11.57958 3.42779 9.42652 0.022848 0.002313 -0.003563
1.17405 5.01142 6.91972 0.001091 -0.003734 0.000978
2.91576 4.39518 8.56682 -0.002196 -0.001741 -0.006267
11.87586 7.29222 3.71837 -0.002331 -0.000793 -0.000407
9.78458 8.42069 8.21781 0.001816 -0.001449 0.001519
7.83852 10.64232 2.45346 -0.000072 -0.005685 -0.000089
6.41009 12.53403 1.73175 -0.000183 0.001399 0.000716
7.89483 1.43348 5.00202 0.002628 0.001586 0.003958
9.33558 13.00385 5.73183 0.001473 -0.003011 0.002613
4.04300 2.70004 3.04553 0.001948 0.003107 0.000564
2.86245 3.44849 0.97378 -0.001631 -0.000297 0.002839
5.90274 1.54069 12.05074 -0.005046 -0.006177 -0.001617
7.10181 0.86394 0.61921 -0.008540 0.001012 -0.001106
11.34835 6.63017 10.35012 -0.004896 -0.003654 -0.001540
3.77788 2.86914 12.20726 -0.000262 -0.001863 0.005955
-----------------------------------------------------------------------------------
total drift: -0.026931 -0.030065 0.041997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6140558561 eV
energy without entropy= -1428.6627154150 energy(sigma->0) = -1428.63027571
d Force = 0.2479168E-03[ 0.183E-03, 0.312E-03] d Energy = 0.2470781E-03 0.839E-06
d Force =-0.9689804E+00[-0.969E+00,-0.969E+00] d Ewald =-0.9689801E+00-0.245E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000247 1 .order -0.000248 -0.000312 -0.000183
(g-gl).g = 0.144E-02 g.g = 0.120E-02 gl.gl = 0.178E-02
g(Force) = 0.120E-02 g(Stress)= 0.000E+00 ortho =-0.265E-04
gamma = 0.80983
trial = 0.26619
opt step = 0.64434 (harmonic = 0.64434) maximal distance =0.00149607
next E = -1428.614187 (d E = -0.00038)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3985930E-04 (-0.9610206E-02)
number of electron 691.9999988 magnetization
augmentation part 29.5083877 magnetization
free energy = -0.142861402183E+04 energy without entropy= -0.142866263676E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1647060E-03 (-0.2042670E-03)
number of electron 691.9999988 magnetization
augmentation part 29.5083143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
0.9674
free energy = -0.142861418654E+04 energy without entropy= -0.142866283087E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1143523E-04 (-0.5039637E-05)
number of electron 691.9999988 magnetization
augmentation part 29.5082876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
0.9931 1.9788
free energy = -0.142861417510E+04 energy without entropy= -0.142866279789E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3722962E-06 (-0.2513351E-05)
number of electron 691.9999988 magnetization
augmentation part 29.5082876 magnetization
free energy = -0.142861417547E+04 energy without entropy= -0.142866277402E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1515 2 -55.2400 3 -55.2569 4 -57.1725 5 -55.1030
6 -55.3064 7 -55.3235 8 -55.2079 9 -57.2454 10 -57.2651
11 -55.3572 12 -54.4421 13 -54.3243 14 -55.8753 15 -54.3779
16 -54.4935 17 -55.6884 18 -54.2676 19 -54.3653 20 -55.4127
21 -54.4168 22 -54.2582 23 -57.4318 24 -55.5427 25 -55.5397
26 -57.4782 27 -55.4426 28 -55.5482 29 -55.5139 30 -55.3634
31 -57.4101 32 -57.4558 33 -55.3285 34 -54.1318 35 -54.0852
36 -55.4436 37 -53.8953 38 -54.1571 39 -55.5856 40 -54.1541
41 -54.3222 42 -55.2705 43 -54.2809 44 -54.1389 45 -57.3170
46 -55.3444 47 -55.4265 48 -57.3140 49 -55.2954 50 -55.4980
51 -55.2662 52 -55.2128 53 -56.9537 54 -57.5095 55 -55.3866
56 -54.2142 57 -54.3062 58 -55.7155 59 -54.1903 60 -54.2887
61 -56.0003 62 -54.4034 63 -54.5801 64 -55.4243 65 -54.6840
66 -54.5284 67 -57.2385 68 -55.4083 69 -55.4064 70 -57.2983
71 -55.2454 72 -55.3513 73 -55.3991 74 -55.3297 75 -57.3388
76 -57.1847 77 -55.3269 78 -54.1844 79 -54.2403 80 -55.7654
81 -54.1507 82 -54.2045 83 -56.4591 84 -55.0454 85 -55.0425
86 -56.0550 87 -55.1924 88 -54.6318 89 -57.8781 90 -55.6079
91 -55.6155 92 -57.7297 93 -55.4235 94 -55.4501 95 -55.4318
96 -55.4094 97 -57.3558 98 -57.3022 99 -55.4570 100 -54.5541
101 -54.4418 102 -55.8728 103 -54.3238 104 -54.5324 105 -55.4732
106 -53.8007 107 -53.8629 108 -53.6692 109 -53.9947 110 -54.0601
111 -70.2740 112 -70.6210 113 -70.9170 114 -70.8793 115 -70.6992
116 -70.5725 117 -70.6163 118 -70.7040 119 -71.1986 120 -70.8048
121 -77.2664 122 -75.8449 123 -75.8172 124 -75.9471 125 -76.0026
126 -76.8689 127 -76.1048 128 -76.1989 129 -76.1513 130 -76.1604
131 -77.3180 132 -76.0949 133 -75.9494 134 -75.5348 135 -75.7636
136 -77.2000 137 -75.8670 138 -76.0305 139 -76.0241 140 -75.8932
141 -77.1391 142 -76.6982 143 -76.4515 144 -76.0694 145 -75.9913
146 -37.9651 147 -38.1169 148 -37.6284 149 -37.6392 150 -37.7586
151 -37.7686 152 -37.4919 153 -37.5117 154 -37.7530 155 -37.6559
156 -38.4156 157 -38.2240 158 -37.2931 159 -37.4225 160 -36.9701
161 -37.2900 162 -37.3452 163 -37.4337 164 -37.5901 165 -37.4479
166 -38.2954 167 -38.1312 168 -37.2532 169 -37.7240 170 -37.4176
171 -37.4475 172 -37.6406 173 -37.7393 174 -38.0428 175 -37.8805
176 -38.1797 177 -38.2719 178 -37.2856 179 -37.6833 180 -37.3805
181 -37.2143 182 -37.8834 183 -38.1131 184 -38.1879 185 -37.7487
186 -38.3369 187 -38.3726 188 -37.7136 189 -37.7554 190 -37.6080
191 -37.8221 192 -36.8964 193 -37.0515 194 -37.3479 195 -37.5851
196 -39.8517 197 -36.8273
E-fermi : -0.4014 XC(G=0): -7.3471 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9904 2.00000
2 -22.6752 2.00000
3 -22.6589 2.00000
4 -22.6298 2.00000
5 -22.6287 2.00000
6 -22.5809 2.00000
7 -22.5634 2.00000
8 -22.5351 2.00000
9 -22.4677 2.00000
10 -22.4453 2.00000
11 -22.4055 2.00000
12 -22.3982 2.00000
13 -22.3574 2.00000
14 -22.2876 2.00000
15 -22.2257 2.00000
16 -22.1069 2.00000
17 -22.0917 2.00000
18 -21.9789 2.00000
19 -21.9353 2.00000
20 -21.8946 2.00000
21 -21.8901 2.00000
22 -21.8694 2.00000
23 -21.7973 2.00000
24 -21.7412 2.00000
25 -21.5016 2.00000
26 -20.2767 2.00000
27 -19.9541 2.00000
28 -19.8940 2.00000
29 -19.8745 2.00000
30 -19.7709 2.00000
31 -19.7337 2.00000
32 -19.7305 2.00000
33 -19.7040 2.00000
34 -19.6547 2.00000
35 -19.3870 2.00000
36 -18.1636 2.00000
37 -18.1057 2.00000
38 -17.9750 2.00000
39 -17.9363 2.00000
40 -17.7560 2.00000
41 -17.2843 2.00000
42 -17.1383 2.00000
43 -17.1198 2.00000
44 -16.9792 2.00000
45 -16.9077 2.00000
46 -16.8492 2.00000
47 -16.7712 2.00000
48 -16.6940 2.00000
49 -16.5957 2.00000
50 -16.4080 2.00000
51 -16.0230 2.00000
52 -15.9578 2.00000
53 -15.8654 2.00000
54 -15.7559 2.00000
55 -15.6252 2.00000
56 -15.3639 2.00000
57 -15.2740 2.00000
58 -15.2566 2.00000
59 -15.0736 2.00000
60 -15.0116 2.00000
61 -14.9921 2.00000
62 -14.7845 2.00000
63 -14.7536 2.00000
64 -14.7270 2.00000
65 -14.4262 2.00000
66 -14.3388 2.00000
67 -14.2983 2.00000
68 -14.2232 2.00000
69 -14.2010 2.00000
70 -14.1779 2.00000
71 -14.0881 2.00000
72 -14.0314 2.00000
73 -13.9908 2.00000
74 -13.9747 2.00000
75 -13.9307 2.00000
76 -13.8728 2.00000
77 -13.7169 2.00000
78 -13.6493 2.00000
79 -13.4959 2.00000
80 -13.3894 2.00000
81 -13.0450 2.00000
82 -12.9230 2.00000
83 -12.8859 2.00000
84 -12.7906 2.00000
85 -12.6656 2.00000
86 -12.5692 2.00000
87 -12.5557 2.00000
88 -12.5064 2.00000
89 -12.4508 2.00000
90 -12.2900 2.00000
91 -12.1738 2.00000
92 -12.0027 2.00000
93 -11.9725 2.00000
94 -11.7448 2.00000
95 -11.7081 2.00000
96 -11.6243 2.00000
97 -11.4646 2.00000
98 -11.4517 2.00000
99 -11.3248 2.00000
100 -11.2133 2.00000
101 -11.1713 2.00000
102 -11.0746 2.00000
103 -11.0441 2.00000
104 -10.9986 2.00000
105 -10.9770 2.00000
106 -10.9008 2.00000
107 -10.8390 2.00000
108 -10.6895 2.00000
109 -10.6524 2.00000
110 -10.5733 2.00000
111 -10.5494 2.00000
112 -10.5318 2.00000
113 -10.4235 2.00000
114 -10.3791 2.00000
115 -10.3385 2.00000
116 -10.2714 2.00000
117 -10.2678 2.00000
118 -10.2048 2.00000
119 -10.1868 2.00000
120 -10.1072 2.00000
121 -10.0566 2.00000
122 -10.0064 2.00000
123 -9.9222 2.00000
124 -9.8014 2.00000
125 -9.7151 2.00000
126 -9.5735 2.00000
127 -9.4746 2.00000
128 -9.4211 2.00000
129 -9.3313 2.00000
130 -9.2214 2.00000
131 -9.1771 2.00000
132 -9.1184 2.00000
133 -9.0990 2.00000
134 -9.0439 2.00000
135 -8.9519 2.00000
136 -8.8620 2.00000
137 -8.8194 2.00000
138 -8.8047 2.00000
139 -8.7896 2.00000
140 -8.7074 2.00000
141 -8.6971 2.00000
142 -8.4683 2.00000
143 -8.4054 2.00000
144 -8.3512 2.00000
145 -8.2834 2.00000
146 -8.1400 2.00000
147 -8.1053 2.00000
148 -8.0817 2.00000
149 -8.0121 2.00000
150 -7.9048 2.00000
151 -7.8626 2.00000
152 -7.8440 2.00000
153 -7.7992 2.00000
154 -7.7893 2.00000
155 -7.7126 2.00000
156 -7.6712 2.00000
157 -7.6262 2.00000
158 -7.5734 2.00000
159 -7.5259 2.00000
160 -7.4256 2.00000
161 -7.3906 2.00000
162 -7.3442 2.00000
163 -7.2983 2.00000
164 -7.2164 2.00000
165 -7.1958 2.00000
166 -7.1600 2.00000
167 -7.1404 2.00000
168 -7.1221 2.00000
169 -7.1168 2.00000
170 -7.1002 2.00000
171 -7.0547 2.00000
172 -7.0338 2.00000
173 -7.0231 2.00000
174 -7.0041 2.00000
175 -6.9637 2.00000
176 -6.9368 2.00000
177 -6.9137 2.00000
178 -6.8905 2.00000
179 -6.8560 2.00000
180 -6.8241 2.00000
181 -6.8140 2.00000
182 -6.7961 2.00000
183 -6.7485 2.00000
184 -6.7429 2.00000
185 -6.6917 2.00000
186 -6.6859 2.00000
187 -6.6593 2.00000
188 -6.6375 2.00000
189 -6.5902 2.00000
190 -6.5731 2.00000
191 -6.5253 2.00000
192 -6.4775 2.00000
193 -6.4598 2.00000
194 -6.4394 2.00000
195 -6.3993 2.00000
196 -6.3798 2.00000
197 -6.3782 2.00000
198 -6.3556 2.00000
199 -6.3362 2.00000
200 -6.2941 2.00000
201 -6.2694 2.00000
202 -6.2277 2.00000
203 -6.1963 2.00000
204 -6.1828 2.00000
205 -6.1471 2.00000
206 -6.1273 2.00000
207 -6.1064 2.00000
208 -6.0980 2.00000
209 -6.0523 2.00000
210 -6.0289 2.00000
211 -6.0060 2.00000
212 -5.9943 2.00000
213 -5.9519 2.00000
214 -5.9441 2.00000
215 -5.9197 2.00000
216 -5.9072 2.00000
217 -5.8912 2.00000
218 -5.8701 2.00000
219 -5.8528 2.00000
220 -5.8273 2.00000
221 -5.7999 2.00000
222 -5.7696 2.00000
223 -5.7566 2.00000
224 -5.7128 2.00000
225 -5.6940 2.00000
226 -5.6838 2.00000
227 -5.6392 2.00000
228 -5.6177 2.00000
229 -5.5774 2.00000
230 -5.5523 2.00000
231 -5.5330 2.00000
232 -5.5204 2.00000
233 -5.5171 2.00000
234 -5.4618 2.00000
235 -5.4514 2.00000
236 -5.4004 2.00000
237 -5.3791 2.00000
238 -5.3582 2.00000
239 -5.3299 2.00000
240 -5.3100 2.00000
241 -5.2857 2.00000
242 -5.2570 2.00000
243 -5.2403 2.00000
244 -5.2101 2.00000
245 -5.1910 2.00000
246 -5.1797 2.00000
247 -5.1201 2.00000
248 -5.1027 2.00000
249 -5.0941 2.00000
250 -5.0778 2.00000
251 -5.0578 2.00000
252 -5.0137 2.00000
253 -4.9805 2.00000
254 -4.9662 2.00000
255 -4.9403 2.00000
256 -4.9206 2.00000
257 -4.8530 2.00000
258 -4.8424 2.00000
259 -4.8188 2.00000
260 -4.7843 2.00000
261 -4.7713 2.00000
262 -4.7384 2.00000
263 -4.6952 2.00000
264 -4.6444 2.00000
265 -4.6308 2.00000
266 -4.5634 2.00000
267 -4.4924 2.00000
268 -4.4001 2.00000
269 -4.3429 2.00000
270 -4.3184 2.00000
271 -4.2959 2.00000
272 -4.1481 2.00000
273 -4.1458 2.00000
274 -4.1112 2.00000
275 -4.0814 2.00000
276 -3.9931 2.00000
277 -3.9920 2.00000
278 -3.8710 2.00000
279 -3.8156 2.00000
280 -3.7140 2.00000
281 -3.6079 2.00000
282 -3.5658 2.00000
283 -3.4525 2.00000
284 -3.4458 2.00000
285 -3.4249 2.00000
286 -3.4080 2.00000
287 -3.2725 2.00000
288 -3.1362 2.00000
289 -3.0666 2.00000
290 -2.9885 2.00000
291 -2.9338 2.00000
292 -2.9068 2.00000
293 -2.8746 2.00000
294 -2.8712 2.00000
295 -2.8496 2.00000
296 -2.8143 2.00000
297 -2.7841 2.00000
298 -2.7565 2.00000
299 -2.7444 2.00000
300 -2.6826 2.00000
301 -2.6382 2.00000
302 -2.6291 2.00000
303 -2.6010 2.00000
304 -2.5636 2.00000
305 -2.5170 2.00000
306 -2.4953 2.00000
307 -2.4755 2.00000
308 -2.3922 2.00000
309 -2.3805 2.00000
310 -2.3742 2.00000
311 -2.3578 2.00000
312 -2.3223 2.00000
313 -2.3025 2.00000
314 -2.2942 2.00000
315 -2.2376 2.00000
316 -2.2231 2.00000
317 -2.1922 2.00000
318 -2.0796 2.00000
319 -1.9930 2.00000
320 -1.9413 2.00000
321 -1.8969 2.00000
322 -1.8648 2.00000
323 -1.8511 2.00000
324 -1.8190 2.00000
325 -1.8077 2.00000
326 -1.7953 2.00000
327 -1.7787 2.00000
328 -1.7475 2.00000
329 -1.6898 2.00000
330 -1.6481 2.00000
331 -1.6430 2.00000
332 -1.5651 2.00000
333 -1.5548 2.00000
334 -1.5089 2.00000
335 -1.5004 2.00000
336 -1.4721 2.00000
337 -1.4566 2.00000
338 -1.4147 2.00000
339 -1.3942 2.00000
340 -1.3187 2.00000
341 -1.2119 2.00000
342 -0.9015 2.00231
343 -0.7291 2.04258
344 -0.6533 2.07056
345 -0.5599 1.97622
346 -0.5382 1.90833
347 0.4879 -0.00000
348 0.5859 -0.00000
349 0.7836 -0.00000
350 0.8414 -0.00000
351 1.0221 -0.00000
352 1.1502 -0.00000
353 1.6051 -0.00000
354 1.6210 -0.00000
355 1.7696 -0.00000
356 1.7948 -0.00000
357 1.8449 -0.00000
358 1.9094 -0.00000
359 1.9264 -0.00000
360 2.1109 -0.00000
361 2.1731 -0.00000
362 2.6826 -0.00000
363 2.9178 -0.00000
364 3.0143 -0.00000
365 3.0251 -0.00000
366 3.0796 -0.00000
367 3.1673 -0.00000
368 3.1919 -0.00000
369 3.2257 -0.00000
370 3.3043 -0.00000
371 3.3159 -0.00000
372 3.3569 -0.00000
373 3.3819 -0.00000
374 3.4769 -0.00000
375 3.5452 -0.00000
376 3.5494 -0.00000
377 3.5875 -0.00000
378 3.6112 -0.00000
379 3.6872 -0.00000
380 3.7774 -0.00000
381 3.8162 -0.00000
382 3.9909 -0.00000
383 4.0731 -0.00000
384 4.1675 -0.00000
385 4.3958 -0.00000
386 4.5647 -0.00000
387 4.6018 -0.00000
388 4.6299 -0.00000
389 4.6533 -0.00000
390 4.6681 -0.00000
391 4.7230 -0.00000
392 4.7587 -0.00000
393 4.7980 -0.00000
394 4.8212 -0.00000
395 4.8676 -0.00000
396 4.9358 0.00000
397 4.9564 0.00000
398 4.9835 0.00000
399 5.0057 0.00000
400 5.0274 0.00000
401 5.0405 0.00000
402 5.0873 0.00000
403 5.1041 0.00000
404 5.1348 0.00000
405 5.2188 0.00000
406 5.2413 0.00000
407 5.3642 0.00000
408 5.4124 0.00000
409 5.4602 0.00000
410 5.5270 0.00000
411 5.5998 0.00000
412 5.6603 0.00000
413 5.7005 0.00000
414 5.7966 0.00000
415 5.8730 0.00000
416 5.9390 0.00000
417 5.9822 0.00000
418 6.0788 0.00000
419 6.1453 0.00000
420 6.1678 0.00000
421 6.2102 0.00000
422 6.2738 0.00000
423 6.3224 0.00000
424 6.3561 0.00000
425 6.3627 0.00000
426 6.4274 0.00000
427 6.5090 0.00000
428 6.5577 0.00000
429 6.5914 0.00000
430 6.6675 0.00000
431 6.7001 0.00000
432 6.7148 0.00000
433 6.7282 0.00000
434 6.7750 0.00000
435 6.7896 0.00000
436 6.8492 0.00000
437 6.8800 0.00000
438 6.9127 0.00000
439 6.9316 0.00000
440 6.9959 0.00000
441 7.0000 0.00000
442 7.0314 0.00000
443 7.0756 0.00000
444 7.1319 0.00000
445 7.1411 0.00000
446 7.1750 0.00000
447 7.1925 0.00000
448 7.2224 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.452 -0.029 -0.313 -0.105 -0.003 -0.070
-4.359 2.233 0.286 0.051 0.240 0.067 0.002 0.046
-0.452 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.398 0.207 -0.039 0.119 0.027
-0.313 0.240 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3734.05890 113.72440 -2963.27634 -198.30203 2267.64238 1117.66364
Hartree 6045.72998 9691.90952 6537.77625 -318.60166 1158.88889 204.01804
E(xc) -2772.36738 -2774.44514 -2772.17574 0.97651 5.80536 4.89685
Local -10940.09768-18529.16201-12263.44175 543.40784 -3354.90134 -1242.18195
n-local -1260.14836 -1258.60014 -1257.79314 -8.15112 0.00728 -5.24966
augment 137.08789 139.35135 140.82221 -0.36510 2.26705 0.26212
Kinetic 11608.28566 11704.79006 11663.09046 -16.78062 -81.12974 -74.94896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7544129 -16.6175924 -19.1836779 2.1838195 -1.4201302 4.4600810
in kB -12.8835149 -10.8377303 -12.5112906 1.4242525 -0.9261864 2.9087941
external PRESSURE = -12.0775119 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.484E+02 -.129E+02 -.767E+02 0.520E+02 0.141E+02 0.789E+02 -.354E+01 -.113E+01 -.225E+01 -.108E-02 -.669E-03 -.299E-03
-.558E+02 0.706E+02 -.960E+02 0.563E+02 -.713E+02 0.966E+02 -.511E+00 0.653E+00 -.580E+00 -.620E-03 -.189E-03 -.509E-03
-.523E+02 -.253E+02 -.188E+02 0.529E+02 0.263E+02 0.186E+02 -.603E+00 -.105E+01 0.207E+00 -.114E-03 -.128E-03 -.649E-03
-.293E+02 -.327E+01 -.345E+01 0.329E+02 0.412E+01 0.608E+01 -.355E+01 -.839E+00 -.263E+01 0.152E-03 -.182E-02 0.961E-03
-.550E+02 -.762E+02 -.413E+01 0.552E+02 0.795E+02 0.245E+01 -.168E+00 -.339E+01 0.167E+01 0.265E-03 0.771E-03 -.907E-03
-.602E+02 -.773E+01 0.277E+01 0.596E+02 0.821E+01 -.392E+01 0.526E+00 -.482E+00 0.114E+01 -.211E-03 0.543E-03 -.674E-03
-.404E+02 0.110E+03 -.430E+02 0.399E+02 -.111E+03 0.427E+02 0.453E+00 0.108E+01 0.282E+00 -.787E-03 -.109E-03 -.323E-03
-.359E+02 0.149E+03 -.125E+03 0.357E+02 -.152E+03 0.126E+03 0.260E+00 0.294E+01 -.119E+01 -.504E-03 -.100E-03 -.167E-03
-.102E+02 0.701E+02 0.267E+02 0.767E+01 -.709E+02 -.302E+02 0.252E+01 0.802E+00 0.347E+01 -.536E-03 -.105E-02 0.113E-02
-.451E+02 0.227E+02 0.224E+02 0.422E+02 -.246E+02 -.253E+02 0.288E+01 0.194E+01 0.287E+01 -.321E-03 0.839E-03 -.400E-03
-.336E+02 0.229E+02 0.819E+01 0.349E+02 -.204E+02 -.265E+01 -.133E+01 -.252E+01 -.555E+01 -.140E-03 0.681E-03 -.246E-04
-.981E+02 -.436E+02 0.117E+03 0.996E+02 0.443E+02 -.118E+03 -.152E+01 -.686E+00 0.127E+01 -.583E-03 0.198E-04 0.410E-03
-.621E+02 -.900E+02 0.925E+02 0.640E+02 0.915E+02 -.931E+02 -.195E+01 -.145E+01 0.600E+00 -.805E-03 -.487E-03 0.235E-03
0.356E+02 -.357E+01 0.101E+03 -.358E+02 0.340E+00 -.108E+03 0.124E+00 0.324E+01 0.674E+01 -.407E-03 0.274E-04 -.462E-03
0.147E+03 0.608E+02 -.551E+01 -.149E+03 -.614E+02 0.656E+01 0.134E+01 0.605E+00 -.105E+01 -.384E-03 0.700E-03 0.355E-03
0.129E+03 0.997E+02 0.394E+01 -.131E+03 -.101E+03 -.392E+01 0.146E+01 0.902E+00 -.134E-01 -.265E-03 0.678E-03 -.140E-03
-.133E+02 -.724E+02 0.712E+02 0.169E+02 0.789E+02 -.695E+02 -.362E+01 -.655E+01 -.171E+01 -.242E-04 0.326E-03 0.451E-03
-.104E+03 0.101E+02 0.629E+02 0.106E+03 -.117E+02 -.632E+02 -.195E+01 0.161E+01 0.271E+00 -.128E-03 -.243E-03 0.702E-03
-.141E+03 -.165E+02 0.233E+02 0.143E+03 0.161E+02 -.236E+02 -.226E+01 0.416E+00 0.328E+00 -.722E-03 -.625E-03 0.413E-03
-.261E+02 -.243E+01 0.363E+02 0.236E+02 -.292E+01 -.394E+02 0.252E+01 0.537E+01 0.315E+01 -.873E-03 -.383E-03 0.336E-03
0.630E+02 -.841E+02 0.125E+02 -.644E+02 0.849E+02 -.117E+02 0.144E+01 -.837E+00 -.729E+00 -.244E-03 -.282E-03 0.399E-03
0.923E+02 -.606E+02 0.643E+02 -.943E+02 0.607E+02 -.643E+02 0.199E+01 -.560E-01 0.578E-01 -.408E-03 0.131E-03 0.586E-03
-.346E+02 -.163E+02 -.263E+02 0.355E+02 0.198E+02 0.286E+02 -.926E+00 -.353E+01 -.233E+01 -.177E-02 0.364E-03 -.808E-03
-.428E+02 0.292E+02 -.470E+02 0.437E+02 -.291E+02 0.479E+02 -.952E+00 -.357E-01 -.918E+00 -.634E-03 0.344E-03 -.651E-03
0.352E+02 -.469E+02 -.114E+02 -.356E+02 0.480E+02 0.118E+02 0.480E+00 -.110E+01 -.327E+00 -.310E-03 0.192E-03 -.964E-03
-.290E+02 -.311E+02 -.227E+02 0.306E+02 0.341E+02 0.257E+02 -.157E+01 -.296E+01 -.295E+01 -.222E-03 -.435E-03 -.130E-03
0.107E+03 -.650E+02 -.279E+01 -.109E+03 0.668E+02 0.151E+01 0.231E+01 -.179E+01 0.127E+01 0.347E-03 0.476E-03 -.104E-02
0.989E+02 -.195E+02 -.288E+02 -.998E+02 0.195E+02 0.280E+02 0.895E+00 -.223E-02 0.763E+00 0.109E-02 0.136E-02 -.939E-03
0.294E+02 0.530E+02 -.658E+02 -.290E+02 -.543E+02 0.657E+02 -.390E+00 0.125E+01 0.114E+00 0.119E-02 0.134E-02 -.250E-03
-.472E+02 0.840E+02 -.775E+02 0.497E+02 -.861E+02 0.792E+02 -.247E+01 0.215E+01 -.167E+01 0.274E-03 0.939E-03 -.199E-03
0.832E+02 0.261E+02 -.411E+02 -.852E+02 -.291E+02 0.387E+02 0.205E+01 0.298E+01 0.246E+01 0.158E-02 0.137E-02 -.311E-03
0.660E+02 0.176E+02 -.498E+02 -.673E+02 -.213E+02 0.480E+02 0.129E+01 0.372E+01 0.172E+01 0.199E-02 0.451E-03 -.104E-02
0.790E+02 -.560E+02 -.584E+02 -.748E+02 0.615E+02 0.592E+02 -.418E+01 -.548E+01 -.859E+00 0.945E-03 -.937E-03 -.133E-02
0.271E+02 0.597E+02 -.142E+03 -.267E+02 -.610E+02 0.145E+03 -.407E+00 0.132E+01 -.252E+01 0.440E-03 -.228E-03 -.174E-02
-.398E+02 0.546E+02 -.126E+03 0.409E+02 -.551E+02 0.127E+03 -.107E+01 0.466E+00 -.148E+01 0.438E-03 0.220E-03 -.207E-02
0.709E+02 0.120E+02 -.283E+01 -.763E+02 -.167E+02 0.259E+01 0.540E+01 0.469E+01 0.245E+00 0.170E-02 -.225E-03 -.112E-02
0.117E+03 -.869E+02 0.779E+02 -.117E+03 0.895E+02 -.801E+02 0.621E+00 -.260E+01 0.215E+01 0.192E-02 -.168E-02 -.750E-04
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.818E+02 -.683E+02 0.107E+01 -.962E+00 0.206E+01 0.136E-02 -.156E-02 -.708E-03
-.420E+02 -.878E+01 -.547E+02 0.437E+02 0.110E+02 0.611E+02 -.169E+01 -.223E+01 -.639E+01 0.761E-03 -.129E-02 -.187E-02
-.163E+03 0.317E+01 0.268E+01 0.165E+03 -.381E+01 -.382E+01 -.202E+01 0.641E+00 0.113E+01 -.386E-03 -.103E-02 -.342E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.245E+02 -.219E+01 0.382E+00 -.135E+00 -.684E-03 -.906E-03 0.246E-03
-.769E+02 -.299E+02 0.195E+02 0.762E+02 0.289E+02 -.260E+02 0.701E+00 0.983E+00 0.651E+01 0.585E-03 -.754E-03 0.470E-04
0.807E+02 -.509E+02 -.401E+02 -.821E+02 0.514E+02 0.407E+02 0.141E+01 -.497E+00 -.662E+00 0.192E-02 -.339E-03 0.357E-03
0.130E+03 -.103E+02 -.153E+02 -.132E+03 0.106E+02 0.150E+02 0.213E+01 -.244E+00 0.302E+00 0.165E-02 -.702E-03 -.838E-03
-.294E+02 -.796E+01 -.353E+02 0.291E+02 0.994E+01 0.392E+02 0.238E+00 -.198E+01 -.389E+01 0.671E-03 -.339E-03 0.103E-04
0.484E+02 0.301E+02 0.862E+01 -.492E+02 -.304E+02 -.765E+01 0.835E+00 0.291E+00 -.993E+00 0.800E-03 -.651E-03 0.423E-03
-.522E+02 -.605E+02 0.583E+02 0.528E+02 0.614E+02 -.579E+02 -.645E+00 -.978E+00 -.461E+00 0.102E-02 -.617E-03 0.726E-03
-.405E+02 -.479E+02 0.124E+02 0.398E+02 0.485E+02 -.835E+01 0.739E+00 -.680E+00 -.408E+01 0.431E-03 -.112E-02 0.620E-03
-.103E+03 -.786E+02 0.988E+02 0.105E+03 0.804E+02 -.989E+02 -.242E+01 -.184E+01 0.122E+00 0.692E-03 -.401E-03 0.847E-03
-.197E+02 -.177E+02 0.920E+02 0.204E+02 0.176E+02 -.926E+02 -.783E+00 0.724E-01 0.609E+00 0.145E-02 0.517E-04 -.161E-03
0.114E+03 0.451E+02 0.795E+02 -.115E+03 -.458E+02 -.798E+02 0.902E+00 0.696E+00 0.315E+00 0.118E-02 -.314E-03 -.616E-03
0.139E+03 0.834E+02 0.270E+02 -.141E+03 -.856E+02 -.267E+02 0.258E+01 0.225E+01 -.251E+00 0.753E-03 -.582E-03 0.110E-03
0.745E+02 0.294E+02 0.626E+02 -.733E+02 -.306E+02 -.662E+02 -.122E+01 0.117E+01 0.359E+01 0.431E-03 -.790E-03 -.104E-02
-.177E+02 -.451E+02 0.121E+02 0.167E+02 0.485E+02 -.166E+02 0.995E+00 -.340E+01 0.452E+01 0.219E-02 0.950E-03 -.158E-02
0.372E+02 -.163E+02 -.690E+02 -.389E+02 0.180E+02 0.747E+02 0.171E+01 -.175E+01 -.572E+01 0.448E-04 0.894E-04 0.335E-03
0.161E+03 0.213E+02 0.512E+01 -.164E+03 -.220E+02 -.664E+01 0.242E+01 0.741E+00 0.154E+01 0.936E-03 0.167E-03 -.722E-03
0.157E+03 0.158E+02 -.276E+02 -.159E+03 -.164E+02 0.273E+02 0.152E+01 0.607E+00 0.251E+00 0.337E-03 0.641E-03 -.783E-03
-.152E+02 -.379E+02 -.258E+02 0.169E+02 0.360E+02 0.185E+02 -.177E+01 0.180E+01 0.728E+01 0.875E-03 0.484E-03 -.150E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.170E+01 -.707E+00 -.862E+00 0.113E-02 0.397E-03 -.403E-03
-.145E+03 -.394E+02 -.996E+02 0.147E+03 0.391E+02 0.999E+02 -.228E+01 0.280E+00 -.340E+00 0.714E-03 0.719E-04 -.381E-03
0.285E+01 -.252E+02 -.156E+02 -.886E+01 0.286E+02 0.181E+02 0.602E+01 -.344E+01 -.244E+01 -.226E-02 0.218E-02 0.490E-03
0.373E+02 -.370E+02 0.105E+03 -.377E+02 0.375E+02 -.107E+03 0.466E+00 -.536E+00 0.262E+01 -.872E-03 0.160E-02 0.275E-03
0.974E+02 -.622E+02 0.128E+03 -.983E+02 0.631E+02 -.129E+03 0.879E+00 -.920E+00 0.111E+01 0.520E-03 0.715E-03 -.200E-03
0.309E+02 0.405E+02 0.479E+02 -.273E+02 -.444E+02 -.510E+02 -.365E+01 0.387E+01 0.305E+01 -.352E-04 0.109E-02 0.517E-04
-.171E+02 0.505E+02 -.115E+03 0.170E+02 -.503E+02 0.116E+03 0.372E-01 -.206E+00 -.922E+00 -.143E-03 0.117E-02 0.418E-03
-.760E+02 0.544E+02 -.953E+02 0.770E+02 -.551E+02 0.965E+02 -.976E+00 0.796E+00 -.114E+01 -.338E-03 0.122E-02 0.902E-03
0.564E+02 -.152E+01 0.401E+02 -.581E+02 0.421E+01 -.373E+02 0.168E+01 -.270E+01 -.281E+01 0.684E-03 0.154E-03 -.326E-04
0.829E+02 0.516E+02 0.434E+02 -.840E+02 -.521E+02 -.430E+02 0.111E+01 0.555E+00 -.408E+00 -.393E-03 0.607E-03 0.609E-03
-.301E+02 -.227E+02 0.197E+02 0.302E+02 0.236E+02 -.190E+02 -.167E+00 -.961E+00 -.676E+00 -.404E-03 0.570E-03 0.782E-03
0.394E+02 -.101E+02 0.204E+02 -.418E+02 0.119E+02 -.174E+02 0.245E+01 -.176E+01 -.305E+01 0.755E-03 -.474E-03 -.302E-03
-.117E+03 -.447E+02 -.475E+01 0.119E+03 0.469E+02 0.469E+01 -.265E+01 -.213E+01 0.544E-01 -.125E-03 0.750E-03 0.596E-03
-.793E+02 0.191E+02 -.189E+02 0.804E+02 -.188E+02 0.186E+02 -.107E+01 -.258E+00 0.357E+00 -.270E-03 0.518E-03 -.619E-04
0.582E+02 0.926E+02 0.492E+00 -.587E+02 -.934E+02 -.123E+01 0.582E+00 0.762E+00 0.738E+00 -.936E-03 0.864E-03 0.422E-03
0.139E+03 0.972E+02 0.390E+02 -.141E+03 -.990E+02 -.392E+02 0.240E+01 0.178E+01 0.191E+00 -.270E-03 0.900E-03 0.476E-03
-.750E+01 0.754E+02 0.296E+01 0.998E+01 -.776E+02 -.566E+01 -.246E+01 0.225E+01 0.269E+01 -.201E-02 0.383E-03 0.152E-03
-.528E+02 0.453E+02 -.435E+02 0.540E+02 -.481E+02 0.405E+02 -.120E+01 0.289E+01 0.294E+01 -.877E-03 -.545E-03 -.123E-02
-.189E+02 0.125E+01 -.748E+02 0.159E+02 0.406E+01 0.768E+02 0.300E+01 -.533E+01 -.210E+01 -.232E-02 0.173E-03 -.258E-03
0.770E+02 0.656E+02 0.534E+02 -.788E+02 -.673E+02 -.549E+02 0.177E+01 0.163E+01 0.147E+01 0.197E-03 0.314E-03 0.138E-03
0.718E+02 0.627E+02 0.151E+02 -.739E+02 -.635E+02 -.154E+02 0.208E+01 0.818E+00 0.333E+00 0.124E-02 -.170E-02 -.533E-03
-.748E+02 0.332E+02 -.641E+02 0.781E+02 -.398E+02 0.628E+02 -.330E+01 0.657E+01 0.135E+01 0.274E-03 -.191E-02 -.951E-03
-.144E+03 -.662E+02 -.144E+03 0.146E+03 0.674E+02 0.145E+03 -.171E+01 -.118E+01 -.870E+00 -.629E-03 -.856E-03 -.659E-03
-.154E+03 -.242E+02 -.147E+03 0.157E+03 0.243E+02 0.149E+03 -.257E+01 -.108E+00 -.147E+01 -.125E-02 -.504E-03 -.450E-03
-.471E+02 -.557E+02 0.333E+02 0.441E+02 0.556E+02 -.372E+02 0.299E+01 0.918E-01 0.388E+01 -.990E-03 -.212E-02 -.114E-02
0.815E+00 -.714E+02 -.458E+02 -.123E+00 0.726E+02 0.477E+02 -.675E+00 -.122E+01 -.196E+01 0.152E-02 0.973E-04 -.903E-03
0.118E+03 0.213E+01 0.136E+02 -.120E+03 -.324E+01 -.129E+02 0.200E+01 0.111E+01 -.760E+00 0.126E-02 0.302E-03 -.260E-03
-.211E+02 0.864E+01 0.832E+02 0.248E+02 -.121E+02 -.796E+02 -.368E+01 0.350E+01 -.362E+01 0.540E-03 -.228E-03 0.928E-04
-.845E+02 -.706E+02 0.156E+03 0.861E+02 0.712E+02 -.158E+03 -.158E+01 -.609E+00 0.141E+01 -.106E-02 -.755E-03 0.288E-04
-.136E+03 -.558E+02 0.697E+02 0.139E+03 0.556E+02 -.699E+02 -.318E+01 0.196E+00 0.128E+00 -.616E-03 -.175E-02 0.659E-03
0.408E+02 -.235E+02 0.555E+02 -.414E+02 0.279E+02 -.580E+02 0.589E+00 -.440E+01 0.250E+01 0.952E-04 0.928E-03 0.690E-03
0.979E+01 -.263E+02 -.195E+02 -.105E+02 0.278E+02 0.195E+02 0.699E+00 -.151E+01 0.423E-01 -.232E-03 0.384E-03 0.733E-03
-.760E+02 0.738E+01 0.111E+03 0.761E+02 -.650E+01 -.112E+03 -.696E-01 -.878E+00 0.138E+01 -.314E-03 -.314E-03 0.818E-03
-.158E+02 -.256E+02 0.959E+02 0.135E+02 0.296E+02 -.975E+02 0.233E+01 -.400E+01 0.157E+01 -.350E-03 -.451E-05 0.557E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.891E+00 0.599E+00 0.296E+01 -.998E-04 -.695E-03 0.465E-03
-.104E+03 0.533E+02 0.797E+02 0.105E+03 -.540E+02 -.804E+02 -.514E+00 0.737E+00 0.712E+00 -.244E-03 -.944E-03 0.130E-02
-.439E+02 -.347E+01 -.803E+02 0.441E+02 0.315E+01 0.811E+02 -.190E+00 0.318E+00 -.835E+00 -.362E-03 -.826E-03 0.150E-02
0.245E+02 -.377E+02 -.136E+03 -.261E+02 0.386E+02 0.138E+03 0.161E+01 -.873E+00 -.267E+01 -.447E-04 -.168E-03 0.559E-03
-.176E+02 0.204E+02 -.453E+02 0.198E+02 -.240E+02 0.464E+02 -.224E+01 0.361E+01 -.111E+01 -.180E-02 0.331E-03 0.282E-02
-.275E+02 0.708E+02 0.363E+02 0.300E+02 -.738E+02 -.340E+02 -.252E+01 0.304E+01 -.235E+01 -.391E-03 -.830E-03 0.233E-02
0.400E+02 -.335E+02 0.618E+02 -.432E+02 0.384E+02 -.641E+02 0.315E+01 -.490E+01 0.234E+01 -.547E-03 -.466E-03 0.124E-02
0.658E+02 0.831E+02 0.156E+03 -.664E+02 -.847E+02 -.158E+03 0.605E+00 0.163E+01 0.111E+01 -.770E-03 -.898E-03 0.181E-04
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.989E+00 0.843E+00 0.173E+01 -.306E-03 -.113E-02 -.161E-03
0.182E+02 0.143E+02 0.305E+02 -.139E+02 -.198E+02 -.291E+02 -.432E+01 0.551E+01 -.134E+01 0.281E-03 -.253E-03 0.620E-03
-.928E+01 -.110E+03 -.659E+02 0.959E+01 0.112E+03 0.671E+02 -.307E+00 -.190E+01 -.126E+01 0.365E-03 -.654E-04 0.131E-02
-.455E+02 -.960E+02 -.718E+02 0.464E+02 0.967E+02 0.731E+02 -.911E+00 -.689E+00 -.135E+01 -.807E-04 -.597E-04 0.139E-02
0.632E+02 -.348E+01 0.326E+02 -.673E+02 0.540E+01 -.390E+02 0.407E+01 -.192E+01 0.648E+01 -.344E-03 0.620E-03 0.173E-03
0.113E+03 -.478E+02 -.869E+02 -.115E+03 0.488E+02 0.888E+02 0.187E+01 -.989E+00 -.190E+01 -.852E-03 0.119E-02 0.721E-03
0.109E+03 -.737E+02 -.419E+02 -.110E+03 0.744E+02 0.416E+02 0.982E+00 -.693E+00 0.325E+00 -.135E-02 0.101E-02 0.454E-03
0.460E+02 -.438E+02 0.305E+02 -.473E+02 0.446E+02 -.323E+02 0.127E+01 -.837E+00 0.175E+01 -.121E-02 -.114E-03 -.117E-02
-.272E+02 0.444E+02 0.590E+02 0.269E+02 -.442E+02 -.601E+02 0.314E+00 -.213E+00 0.110E+01 -.965E-04 -.113E-02 -.128E-02
-.615E+02 0.712E+02 0.544E+02 0.626E+02 -.717E+02 -.557E+02 -.107E+01 0.452E+00 0.123E+01 0.115E-03 -.614E-03 -.651E-03
0.109E+03 0.542E+01 0.633E+02 -.114E+03 -.521E+01 -.647E+02 0.501E+01 -.214E+00 0.146E+01 -.298E-03 -.554E-03 0.337E-03
-.131E+03 0.355E+02 -.847E+01 0.139E+03 -.366E+02 0.740E+01 -.828E+01 0.116E+01 0.108E+01 -.308E-03 0.877E-03 0.182E-03
-.406E+02 0.383E+02 0.495E+02 0.423E+02 -.399E+02 -.526E+02 -.174E+01 0.159E+01 0.304E+01 -.159E-02 -.450E-03 -.377E-03
0.829E+02 -.718E+02 -.120E+03 -.840E+02 0.743E+02 0.125E+03 0.107E+01 -.246E+01 -.470E+01 0.177E-02 -.226E-04 -.150E-02
-.968E+02 -.140E+02 0.726E+02 0.100E+03 0.130E+02 -.749E+02 -.352E+01 0.107E+01 0.234E+01 0.515E-03 -.105E-02 -.206E-03
0.706E+02 0.116E+01 -.743E+02 -.689E+02 -.256E+01 0.762E+02 -.163E+01 0.140E+01 -.199E+01 0.901E-03 -.634E-04 -.467E-03
0.313E+02 0.620E+02 0.117E+03 -.331E+02 -.637E+02 -.120E+03 0.171E+01 0.172E+01 0.354E+01 0.771E-03 -.600E-03 -.556E-03
-.486E+00 0.221E+02 -.136E+03 0.887E+00 -.226E+02 0.141E+03 -.386E+00 0.501E+00 -.540E+01 -.284E-02 -.313E-03 -.654E-03
0.916E+01 0.885E+02 0.825E+02 -.120E+02 -.952E+02 -.848E+02 0.284E+01 0.669E+01 0.228E+01 0.699E-03 0.158E-03 0.242E-03
0.652E+02 -.288E+02 0.680E+02 -.663E+02 0.295E+02 -.698E+02 0.106E+01 -.643E+00 0.177E+01 -.125E-02 -.618E-03 0.192E-02
0.134E+03 0.915E+01 0.201E+02 -.158E+03 -.243E+02 0.100E+02 0.246E+02 0.152E+02 -.301E+02 -.122E-02 -.491E-03 0.125E-03
0.646E+02 0.174E+03 -.168E+03 -.843E+02 -.224E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.131E-04 0.203E-02 -.488E-03
0.704E+02 -.186E+03 0.238E+03 -.806E+02 0.227E+03 -.273E+03 0.102E+02 -.413E+02 0.351E+02 0.123E-02 -.449E-03 -.601E-04
-.277E+02 0.286E+03 -.142E+03 0.367E+02 -.329E+03 0.176E+03 -.897E+01 0.433E+02 -.346E+02 -.195E-02 -.740E-03 0.138E-02
-.169E+03 -.277E+03 0.219E+02 0.183E+03 0.331E+03 -.293E+02 -.139E+02 -.534E+02 0.740E+01 -.126E-02 0.427E-04 -.628E-03
-.644E+02 -.241E+02 0.106E+03 0.845E+02 0.363E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 0.531E-03 -.221E-02 -.105E-02
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 -.270E-02 -.843E-03 -.794E-03
0.160E+03 -.643E+02 0.175E+03 -.198E+03 0.810E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 -.457E-04 -.605E-03 0.515E-03
-.116E+03 0.833E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.178E+02 -.324E+02 0.133E-02 0.152E-02 -.159E-02
0.182E+03 -.205E+03 -.977E+02 -.214E+03 0.249E+03 0.884E+02 0.327E+02 -.442E+02 0.933E+01 0.279E-02 0.436E-03 -.285E-02
-.156E+03 -.251E+02 -.143E+03 0.187E+03 0.174E+02 0.171E+03 -.311E+02 0.766E+01 -.279E+02 0.807E-03 0.121E-02 0.210E-03
-.205E+02 0.216E+03 0.111E+02 -.642E+01 -.262E+03 -.212E+02 0.270E+02 0.459E+02 0.101E+02 0.125E-02 0.155E-02 0.566E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.346E+02 0.226E+02 0.650E-03 -.180E-02 0.146E-02
0.347E+03 0.131E+03 0.884E+01 -.397E+03 -.151E+03 0.814E+00 0.501E+02 0.199E+02 -.966E+01 0.121E-02 -.884E-03 -.532E-03
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.304E+03 -.317E+02 -.348E+01 -.408E+02 -.180E-02 -.433E-02 -.259E-02
-.212E+03 -.565E+02 -.195E+03 0.233E+03 0.826E+02 0.220E+03 -.209E+02 -.261E+02 -.251E+02 0.130E-02 0.367E-03 -.154E-02
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.132E+02 -.824E-04 -.877E-03 0.248E-03
-.112E+03 -.668E+02 0.193E+03 0.156E+03 0.921E+02 -.213E+03 -.441E+02 -.254E+02 0.196E+02 0.246E-02 -.223E-03 0.734E-04
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.653E+01 0.506E+02 0.188E+02 -.925E+01 0.167E-02 0.258E-02 -.425E-03
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.158E+02 -.922E-03 0.122E-02 -.219E-02
0.112E+03 -.967E+02 -.955E+02 -.121E+03 0.124E+03 0.129E+03 0.834E+01 -.276E+02 -.331E+02 -.486E-03 0.152E-02 0.842E-03
0.220E+03 0.544E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.255E+02 0.105E+02 -.454E+02 0.167E-02 0.201E-02 0.123E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 -.703E-03 -.108E-03 0.901E-03
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 -.287E-02 -.102E-02 0.212E-02
-.123E+02 0.815E+02 0.274E+03 0.195E+02 -.809E+02 -.329E+03 -.721E+01 -.641E+00 0.558E+02 0.416E-03 -.942E-03 -.117E-02
-.107E+02 -.424E+02 0.244E+01 0.109E+02 0.479E+02 -.472E+01 -.219E+00 -.555E+01 0.228E+01 0.511E-04 0.257E-03 -.311E-03
-.438E+01 0.566E+02 -.477E+02 0.386E+01 -.619E+02 0.501E+02 0.522E+00 0.535E+01 -.246E+01 -.805E-04 0.106E-03 -.157E-03
-.425E+02 -.143E+02 0.545E+02 0.459E+02 0.158E+02 -.590E+02 -.338E+01 -.147E+01 0.457E+01 -.208E-03 -.143E-03 0.985E-04
-.247E+02 -.426E+02 0.189E+02 0.285E+02 0.470E+02 -.184E+02 -.386E+01 -.439E+01 -.446E+00 -.304E-03 -.280E-03 0.213E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 -.942E-04 0.872E-05 0.171E-03
0.566E+02 0.469E+02 -.294E+01 -.606E+02 -.511E+02 0.239E+01 0.395E+01 0.425E+01 0.560E+00 -.143E-04 -.249E-04 -.128E-03
-.350E+02 0.260E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.433E+01 0.181E+01 0.109E-04 -.192E-03 0.182E-03
-.642E+02 -.484E+01 -.127E+01 0.700E+02 0.503E+01 0.182E+01 -.585E+01 -.184E+00 -.546E+00 -.226E-03 -.244E-03 -.577E-04
0.292E+02 -.353E+02 -.114E+02 -.325E+02 0.395E+02 0.137E+02 0.335E+01 -.423E+01 -.226E+01 -.609E-04 -.217E-03 0.738E-05
0.442E+02 0.729E+00 0.175E+02 -.500E+02 -.153E+01 -.176E+02 0.579E+01 0.806E+00 0.207E-01 -.192E-03 -.114E-03 0.160E-03
0.399E+02 -.230E+02 0.239E+01 -.441E+02 0.264E+02 -.494E+01 0.414E+01 -.336E+01 0.255E+01 -.570E-04 0.115E-03 -.154E-03
-.238E+02 0.314E+02 -.249E+02 0.281E+02 -.347E+02 0.274E+02 -.426E+01 0.330E+01 -.251E+01 0.123E-03 0.246E-03 -.556E-04
-.231E+01 0.381E+02 -.615E+02 0.242E+01 -.426E+02 0.655E+02 -.108E+00 0.450E+01 -.397E+01 0.440E-04 -.119E-03 -.345E-03
-.432E+02 0.233E+02 -.559E+02 0.473E+02 -.236E+02 0.601E+02 -.408E+01 0.257E+00 -.416E+01 0.539E-04 -.143E-04 -.452E-03
0.324E+02 -.253E+02 0.334E+02 -.327E+02 0.300E+02 -.371E+02 0.259E+00 -.470E+01 0.370E+01 0.182E-03 -.545E-03 0.610E-04
0.408E+02 -.274E+02 0.351E+02 -.451E+02 0.280E+02 -.390E+02 0.437E+01 -.596E+00 0.392E+01 0.960E-04 -.310E-03 -.534E-04
-.562E+02 0.221E+01 0.158E+02 0.605E+02 -.359E+01 -.195E+02 -.432E+01 0.138E+01 0.371E+01 -.135E-03 -.158E-03 -.179E-03
-.713E+02 -.913E+01 -.118E+02 0.769E+02 0.933E+01 0.135E+02 -.562E+01 -.199E+00 -.165E+01 -.212E-03 -.169E-03 0.211E-04
0.456E+02 -.287E+02 -.236E+02 -.499E+02 0.303E+02 0.272E+02 0.432E+01 -.157E+01 -.358E+01 0.372E-03 -.755E-04 0.110E-03
0.753E+02 -.226E+01 0.940E+01 -.809E+02 0.189E+01 -.111E+02 0.559E+01 0.371E+00 0.166E+01 0.232E-03 -.228E-03 -.224E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.470E+01 -.360E+01 0.260E+00 -.400E-05 -.612E-04 0.227E-03
0.488E+02 0.326E+02 -.590E+01 -.535E+02 -.362E+02 0.612E+01 0.470E+01 0.359E+01 -.224E+00 0.829E-04 -.166E-03 0.296E-04
0.658E+02 0.178E+02 0.129E+02 -.700E+02 -.200E+02 -.166E+02 0.415E+01 0.219E+01 0.376E+01 0.193E-03 0.409E-05 -.155E-04
0.656E+02 0.127E+02 -.849E+01 -.712E+02 -.129E+02 0.100E+02 0.556E+01 0.256E+00 -.153E+01 -.134E-03 0.178E-03 0.895E-04
-.622E+02 -.321E+02 -.497E+02 0.663E+02 0.338E+02 0.535E+02 -.401E+01 -.167E+01 -.386E+01 0.326E-03 0.126E-03 0.220E-04
-.713E+02 -.838E+01 -.316E+02 0.771E+02 0.813E+01 0.303E+02 -.577E+01 0.248E+00 0.130E+01 0.296E-03 0.155E-04 -.195E-03
0.117E+02 -.703E+01 0.424E+02 -.110E+02 0.733E+01 -.483E+02 -.750E+00 -.304E+00 0.589E+01 -.388E-05 0.348E-03 0.230E-03
0.486E+02 -.339E+02 0.472E+02 -.524E+02 0.367E+02 -.506E+02 0.385E+01 -.281E+01 0.331E+01 0.267E-03 0.384E-04 0.118E-03
-.182E+01 0.147E+02 -.596E+02 0.136E+01 -.145E+02 0.653E+02 0.468E+00 -.215E+00 -.569E+01 0.514E-05 0.180E-03 0.714E-05
-.376E+02 0.288E+02 -.385E+02 0.415E+02 -.315E+02 0.416E+02 -.399E+01 0.265E+01 -.319E+01 0.972E-04 0.117E-03 0.364E-03
-.405E+02 -.254E+02 -.973E+01 0.452E+02 0.290E+02 0.984E+01 -.473E+01 -.360E+01 -.995E-01 0.102E-03 0.154E-03 0.924E-04
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.123E+00 0.761E-04 0.279E-03 0.103E-03
0.414E+02 0.313E+02 0.387E+02 -.446E+02 -.358E+02 -.412E+02 0.321E+01 0.447E+01 0.244E+01 0.471E-03 0.355E-03 0.267E-03
0.479E+02 0.297E+02 0.115E+02 -.538E+02 -.298E+02 -.123E+02 0.588E+01 0.573E-01 0.842E+00 0.618E-03 -.284E-03 0.352E-04
-.455E+02 -.334E+02 -.478E+02 0.483E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.279E+01 -.102E-03 -.164E-03 -.213E-03
-.680E+02 -.703E+01 -.524E+02 0.738E+02 0.638E+01 0.540E+02 -.576E+01 0.636E+00 -.155E+01 -.155E-03 0.307E-04 -.354E-05
0.607E+01 -.262E+02 -.577E+02 -.776E+01 0.279E+02 0.628E+02 0.169E+01 -.166E+01 -.517E+01 0.129E-03 0.233E-03 -.224E-03
0.734E+02 0.115E+02 -.109E+00 -.791E+02 -.123E+02 0.125E+01 0.572E+01 0.792E+00 -.115E+01 0.141E-03 0.179E-03 -.577E-04
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.296E+02 -.705E+02 -.151E+01 -.250E+01 0.514E+01 -.120E-03 -.913E-04 0.124E-03
-.415E+02 -.184E+02 0.145E+02 0.472E+02 0.195E+02 -.155E+02 -.576E+01 -.110E+01 0.998E+00 0.456E-04 -.165E-03 0.106E-03
-.408E+02 0.216E+02 0.634E+02 0.431E+02 -.229E+02 -.686E+02 -.233E+01 0.134E+01 0.525E+01 0.116E-03 -.158E-03 -.795E-04
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.242E+01 -.137E+01 -.522E+01 0.347E-04 -.290E-06 -.367E-04
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.580E-01 0.504E+01 0.300E+01 -.234E-03 -.198E-03 -.115E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.352E+01 0.639E+00 0.463E+01 -.194E-03 -.303E-03 -.200E-03
-.228E+00 -.462E+02 -.371E+02 0.122E+00 0.513E+02 0.401E+02 0.110E+00 -.507E+01 -.293E+01 0.102E-04 0.112E-03 0.249E-03
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.506E+00 -.477E+01 -.493E-04 -.708E-04 0.222E-03
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.173E+02 0.500E+02 0.206E+01 -.136E+01 -.535E+01 -.267E-03 0.260E-03 0.115E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.482E+01 -.310E+01 -.454E+00 -.344E-03 0.272E-03 -.980E-04
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.301E+02 -.220E+01 0.149E+01 0.508E+01 -.677E-04 -.209E-03 -.385E-03
-.401E+02 0.357E+02 0.210E+02 0.450E+02 -.386E+02 -.215E+02 -.495E+01 0.290E+01 0.490E+00 0.401E-04 -.113E-03 -.124E-03
0.561E+02 0.258E+01 0.316E+02 -.616E+02 -.443E+01 -.360E+02 0.557E+01 0.185E+01 0.433E+01 0.159E-03 0.629E-04 0.179E-03
0.990E+01 -.184E+02 0.177E+02 -.128E+02 0.202E+02 -.225E+02 0.292E+01 -.182E+01 0.484E+01 -.284E-03 -.479E-04 -.479E-03
-----------------------------------------------------------------------------------------------
0.892E+01 0.511E+01 0.608E+02 0.302E-13 0.302E-12 -.384E-12 -.895E+01 -.513E+01 -.607E+02 0.421E-02 -.125E-01 -.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67053 5.99017 11.87787 0.011637 0.009808 0.003059
0.30054 6.68722 12.47388 0.002037 -0.015138 0.007137
0.38886 7.96066 11.89409 0.006571 0.005464 -0.003606
12.84749 8.07635 10.86370 -0.003221 0.005627 -0.007169
1.31430 8.90332 12.32640 0.000434 -0.004197 -0.002850
2.12824 8.48708 13.37303 -0.001138 -0.001939 -0.001711
2.05331 7.20442 0.46401 0.004696 -0.004177 0.009277
1.14333 6.25242 0.02073 -0.000906 0.010364 -0.005386
2.90520 7.17402 1.68030 0.003321 0.003155 0.004203
3.02354 9.31736 0.74206 0.005424 -0.000359 0.006248
3.67153 9.06979 3.10823 -0.005651 -0.006594 0.000619
4.61021 10.08964 3.24773 0.005772 -0.000261 -0.006682
4.70077 10.80163 4.44495 0.007694 0.008445 -0.001635
3.84518 10.47364 5.49450 0.001596 0.008205 0.006478
2.91231 9.43693 5.36342 -0.009792 -0.002008 0.008998
2.82518 8.73589 4.17468 -0.006530 -0.005886 0.003155
4.49113 12.27643 7.01537 -0.004904 -0.005504 -0.006210
5.87935 12.37720 7.04958 0.001880 -0.002487 -0.000249
6.46237 0.03348 7.62669 0.005450 0.001864 0.000024
5.65327 1.04166 8.15322 -0.009149 0.010083 0.004207
4.26064 0.94778 8.07589 -0.007859 -0.005993 -0.004203
3.68475 13.29863 7.50327 -0.001675 0.006442 0.004232
7.21255 2.06513 9.84592 0.000712 0.001139 0.008416
7.33299 3.43449 10.41776 -0.005096 0.000304 -0.004761
6.37266 4.24962 9.80980 0.017920 -0.005777 0.012370
5.68034 3.45288 8.77436 0.010631 -0.005237 0.007796
6.17365 5.58140 10.16084 0.000613 0.005268 -0.001369
7.05211 6.06326 11.12327 0.001149 -0.004079 0.001381
8.03062 5.25494 11.70795 -0.007737 0.004026 -0.002080
8.19604 3.90962 11.39916 -0.000096 -0.001057 0.001206
8.88871 6.10713 12.55843 -0.006963 -0.005803 -0.009025
7.25060 7.45661 11.60496 0.004388 -0.015310 -0.008080
9.31434 8.56458 12.54772 0.012249 0.005721 0.006864
10.31604 8.50398 0.05211 -0.005223 -0.007519 0.000123
11.30896 9.47355 0.08334 0.005492 -0.002494 0.001867
11.28278 10.52759 12.64484 0.012139 0.015745 0.000075
10.24848 10.63472 11.71567 0.001447 -0.004938 -0.005570
9.26581 9.65156 11.66007 -0.002024 0.003889 -0.012533
12.64202 11.96762 0.42337 -0.007801 -0.003605 -0.002653
0.44353 12.09831 0.79800 0.015838 -0.002291 -0.015143
0.76457 12.49774 2.10117 0.009302 -0.003770 -0.010754
13.27345 12.79905 2.99411 0.000815 0.004198 0.028015
11.93931 12.77604 2.56513 -0.006821 -0.004130 -0.019285
11.61826 12.34651 1.29368 -0.002842 0.006809 0.000803
12.61781 12.31960 5.28855 0.002874 0.004833 0.000922
12.67757 13.03082 6.57084 0.015441 0.005374 -0.019019
0.19762 0.47608 6.50596 -0.021557 -0.016535 0.007098
0.67831 0.52884 5.08034 -0.009002 -0.005596 0.008662
0.61867 1.16398 7.64123 0.006028 0.007102 0.004032
13.38663 0.96145 8.79081 -0.003789 0.001177 -0.012422
12.22101 0.20057 8.76560 0.002325 0.006967 0.002599
11.85368 12.89117 7.67561 -0.005408 0.007428 0.006059
11.52279 0.31052 10.05842 -0.009877 0.006483 0.014535
0.04785 1.49003 10.20457 -0.020931 -0.014317 0.005806
11.98485 1.47668 12.21845 0.023586 -0.005603 -0.017792
10.63454 1.48894 12.61258 -0.035340 0.003781 0.016969
10.26368 1.93514 0.40963 -0.025307 -0.006980 -0.006996
11.23106 2.40225 1.30045 -0.006272 -0.006740 -0.019586
12.57762 2.36661 0.93063 0.013187 0.001102 0.009391
12.95642 1.89572 13.14704 -0.007355 0.003331 0.008039
9.82960 3.39208 3.06035 0.003276 -0.005710 -0.004580
8.87778 4.03352 2.26036 0.000196 0.001295 0.003527
7.81009 4.71252 2.85378 -0.014934 0.009243 0.019060
7.68211 4.75534 4.24080 0.010360 -0.014762 -0.011328
8.62871 4.09527 5.03747 0.000507 0.000695 0.010057
9.69106 3.41356 4.45671 -0.000682 0.003551 -0.010440
5.44441 5.37615 5.40476 -0.018531 -0.013832 0.002177
5.16400 6.51619 6.35291 0.002102 0.010010 0.000589
6.27329 7.37101 6.34790 -0.022037 -0.006234 -0.001631
7.22200 6.88300 5.32371 0.019870 0.022732 0.001572
6.41419 8.45260 7.21445 0.001845 -0.008464 -0.009230
5.34075 8.66024 8.06886 -0.007509 -0.008399 -0.000958
4.18703 7.87405 8.02546 0.016396 0.003714 0.001619
4.06693 6.76932 7.17838 0.005149 -0.002282 -0.008465
3.18215 8.49699 8.93503 0.015431 0.011265 -0.003568
5.13916 9.75976 9.04261 -0.020237 0.004912 0.009139
3.07330 10.78943 10.00898 0.013325 -0.019554 -0.004446
1.70945 10.94033 9.73760 -0.015610 0.008501 -0.000850
1.03545 12.10691 10.08976 -0.012969 0.000813 0.001340
1.73472 13.18834 10.63351 -0.003790 -0.001744 -0.003135
3.06578 12.99521 11.01867 -0.006498 0.010995 0.005728
3.72834 11.80113 10.73324 -0.003895 0.001167 0.002665
1.49956 3.63791 10.04793 -0.017264 -0.008324 -0.030539
0.09678 3.06501 10.20454 0.019245 0.003638 0.025181
12.63709 3.59313 9.21923 -0.027801 0.006302 -0.007018
13.03293 4.30887 8.14055 -0.005621 0.006862 -0.006861
0.90345 4.53089 7.86011 0.040055 -0.002275 -0.003360
1.86295 4.18170 8.74826 -0.018695 0.011802 -0.025269
11.14411 5.87588 7.93337 -0.000961 -0.003447 0.003352
10.92840 6.99915 7.01631 -0.002559 0.005685 -0.008248
11.57224 6.71525 5.80296 -0.004943 0.005975 0.000590
12.36462 5.47321 5.98985 0.001732 0.000887 -0.000711
11.44159 7.54000 4.68774 -0.001857 -0.000026 0.006203
10.67912 8.68397 4.90305 0.000127 0.006528 0.004265
10.15442 9.01385 6.15495 0.008569 -0.004894 -0.002187
10.23721 8.17774 7.25628 0.003069 0.001823 -0.002315
9.37419 10.26046 6.03106 0.004329 -0.003396 0.005711
10.14713 9.66992 3.92518 0.001844 -0.004686 -0.008981
8.65750 11.69554 4.14934 -0.002651 -0.001725 -0.001908
7.86084 11.58125 3.00567 0.007163 -0.003775 0.008829
7.06547 12.65084 2.59378 -0.000779 0.004168 0.002101
7.06847 0.36789 3.33951 0.000693 0.002921 -0.005302
7.90921 0.49567 4.45062 -0.000019 0.003750 0.001233
8.70403 12.90721 4.85113 0.004711 -0.004876 0.004731
5.61526 1.72457 1.94558 0.007100 -0.000310 0.009601
4.42703 2.45219 2.05529 -0.002011 0.005961 0.004414
3.78072 2.86430 0.89296 -0.002135 0.002914 -0.002495
4.30053 2.54449 13.10554 -0.004231 0.002029 -0.003671
5.48583 1.81409 13.02031 -0.000813 -0.002481 0.003061
6.16320 1.41081 0.70011 -0.002973 0.001057 -0.017654
12.13094 6.88318 10.96192 -0.003721 -0.003752 -0.001510
3.40631 8.49250 1.83567 0.002592 -0.005877 0.002539
6.21369 2.15240 8.84035 0.008529 -0.006320 0.005047
8.45399 7.44507 12.35513 -0.000860 0.011866 0.001782
13.45347 13.01320 4.39346 0.007827 0.003882 -0.009713
12.34635 1.05463 10.90396 0.016050 0.002167 -0.026411
6.75691 5.63119 4.90034 -0.005241 0.009088 -0.004534
3.78000 9.66616 9.47368 0.012912 0.006937 0.001970
12.11368 5.04286 7.33796 -0.004104 -0.009069 0.013136
9.35402 10.57789 4.66906 -0.000855 0.000043 0.001954
3.80892 11.10275 6.71419 0.005861 0.013821 0.009804
12.24585 4.86874 12.12474 -0.007768 -0.014883 -0.002831
12.60851 8.98123 10.07615 -0.005871 -0.011462 0.001492
3.10495 6.24445 2.44726 -0.001051 0.005734 -0.000814
3.32987 10.49072 0.60095 0.000764 -0.000185 0.001013
12.31505 11.46956 12.63919 0.003057 0.002411 0.008900
7.79743 1.05049 10.18387 -0.003868 0.002278 -0.000172
4.81947 3.82979 7.99096 -0.002166 0.001031 -0.013110
9.80836 5.74330 13.27379 0.002642 0.006179 0.002838
6.54151 8.42879 11.39339 -0.003694 0.009965 -0.006692
10.97914 2.78075 2.61111 -0.003911 0.004635 0.019958
12.00001 11.29161 5.04568 -0.005200 -0.006525 -0.000922
1.50942 1.26298 4.57823 0.006421 -0.002919 -0.003008
10.41037 13.32264 10.30516 -0.000665 -0.004824 -0.004466
2.26771 3.70367 11.01365 0.017622 -0.006295 0.020826
1.22939 1.00429 10.84575 0.017027 -0.007332 0.002151
4.74738 4.42660 5.11258 0.006240 0.011262 0.005203
8.22045 7.44298 4.89099 -0.030999 -0.021167 0.005943
2.04473 8.09361 9.14742 -0.018229 -0.005826 0.003970
5.94940 10.60061 9.38561 -0.001064 -0.000017 -0.005547
6.23906 1.43857 3.14717 0.006433 0.001759 0.000099
10.59568 5.67000 9.01485 -0.002330 -0.007601 -0.002099
13.11378 4.91151 5.21021 -0.004016 -0.004289 0.004065
8.81453 10.87562 6.93539 -0.001856 -0.001275 0.001191
10.29291 9.69289 2.71771 -0.003753 -0.001622 0.017422
1.35638 9.91033 11.91730 0.002146 -0.000907 -0.002495
1.04830 5.26659 0.47614 -0.001660 -0.005313 0.006857
5.24578 10.35559 2.40579 0.006327 0.004433 0.003138
5.41570 11.61672 4.53884 0.001679 0.008625 0.003304
2.23566 9.22103 6.19090 -0.000010 0.009631 -0.002676
2.08081 7.94769 4.06062 0.005689 0.011437 0.003157
6.52156 11.57108 6.70272 0.010393 -0.004823 -0.002081
7.54595 0.08707 7.71662 0.003944 0.002895 0.002508
3.63721 1.72934 8.50311 -0.006203 0.006230 0.004110
2.60678 13.15796 7.49571 0.003336 0.000755 -0.001071
5.41301 6.20224 9.69018 0.000433 0.002864 -0.003474
8.97355 3.29968 11.85952 -0.003218 -0.000184 -0.000498
10.33382 7.69321 0.77222 0.006702 0.005260 0.006555
12.08302 9.42575 0.84772 0.001173 0.007364 0.000014
10.20782 11.48457 11.03720 0.005438 0.000558 -0.007053
8.46427 9.74269 10.92762 0.010867 -0.004652 -0.000443
1.23906 11.83846 0.09955 0.005657 0.000498 0.009651
1.80781 12.53234 2.41625 0.002425 -0.004220 0.009387
11.14290 13.07095 3.24715 -0.009420 0.002855 0.009505
10.57834 12.27887 0.97731 0.002907 0.000977 0.001537
1.48440 1.82398 7.61028 0.002352 -0.000337 0.004698
10.98728 12.22836 7.70614 -0.004039 -0.008096 -0.003839
9.87094 1.11277 11.93442 -0.005405 0.003415 -0.003298
9.21416 1.89267 0.70136 0.014085 0.004735 -0.006636
13.33277 2.68370 1.65174 0.006122 0.000530 -0.005932
0.47792 1.85548 12.89888 0.000323 -0.000865 -0.008714
9.00641 4.07133 1.18243 -0.000222 -0.001909 -0.017994
7.09041 5.24482 2.23015 -0.001374 0.002312 -0.004757
8.53888 4.14018 6.12542 0.002352 0.004009 -0.003475
10.44213 2.91157 5.06859 -0.000358 -0.001137 -0.002675
7.28784 9.10401 7.22448 0.000083 0.005697 0.006273
3.17253 6.15061 7.15705 -0.005429 -0.004353 -0.000765
1.13831 10.13717 9.28026 -0.015921 -0.009384 -0.009839
13.50395 12.12597 9.92765 0.005467 0.002550 0.001505
3.59045 0.32879 11.53538 0.008102 -0.006005 -0.000934
4.76856 11.68768 11.02598 -0.000641 -0.010368 -0.004961
13.30600 3.36653 11.21502 0.005255 0.001093 -0.006388
11.57995 3.42793 9.42655 0.022508 0.001888 -0.002946
1.17405 5.01145 6.91923 0.000021 -0.006067 0.005655
2.91576 4.39488 8.56616 -0.005254 -0.003881 -0.004641
11.87539 7.29220 3.71839 -0.002071 -0.000995 0.000088
9.78448 8.42067 8.21775 -0.000367 -0.001052 0.008436
7.83867 10.64196 2.45394 -0.001913 -0.005797 -0.002682
6.41021 12.53400 1.73191 -0.000668 0.002174 -0.000161
7.89486 1.43356 5.00203 0.003781 0.000534 0.003986
9.33558 13.00367 5.73209 0.000886 -0.003490 0.001672
4.04367 2.70010 3.04608 0.000536 0.004037 0.002124
2.86278 3.44855 0.97438 -0.001563 -0.000519 0.002689
5.90228 1.54028 12.05063 -0.005568 -0.005778 0.000623
7.10170 0.86366 0.61893 -0.006131 -0.000386 -0.000205
11.34855 6.62978 10.35021 -0.006359 -0.003302 -0.002445
3.77738 2.86905 12.20749 0.002572 -0.003163 0.010642
-----------------------------------------------------------------------------------
total drift: -0.026605 -0.024906 0.057228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6141754733 eV
energy without entropy= -1428.6627740207 energy(sigma->0) = -1428.63037499
d Force = 0.1069065E-03[-0.467E-04, 0.261E-03] d Energy = 0.1196172E-03-0.127E-04
d Force =-0.1376919E+01[-0.138E+01,-0.138E+01] d Ewald =-0.1376920E+01 0.926E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1655429E-03 (-0.2946650E-02)
number of electron 691.9999988 magnetization
augmentation part 29.5083500 magnetization
free energy = -0.142861434064E+04 energy without entropy= -0.142866291335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.5186793E-04 (-0.6358032E-04)
number of electron 691.9999988 magnetization
augmentation part 29.5082906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
0.9600
free energy = -0.142861439251E+04 energy without entropy= -0.142866296591E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3453271E-05 (-0.1294261E-05)
number of electron 691.9999988 magnetization
augmentation part 29.5082906 magnetization
free energy = -0.142861438906E+04 energy without entropy= -0.142866295683E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1517 2 -55.2401 3 -55.2568 4 -57.1723 5 -55.1027
6 -55.3065 7 -55.3233 8 -55.2080 9 -57.2454 10 -57.2654
11 -55.3572 12 -54.4424 13 -54.3246 14 -55.8756 15 -54.3778
16 -54.4935 17 -55.6884 18 -54.2676 19 -54.3652 20 -55.4128
21 -54.4173 22 -54.2580 23 -57.4316 24 -55.5425 25 -55.5398
26 -57.4781 27 -55.4425 28 -55.5479 29 -55.5138 30 -55.3634
31 -57.4102 32 -57.4557 33 -55.3285 34 -54.1321 35 -54.0854
36 -55.4438 37 -53.8953 38 -54.1571 39 -55.5856 40 -54.1540
41 -54.3222 42 -55.2706 43 -54.2810 44 -54.1386 45 -57.3170
46 -55.3445 47 -55.4267 48 -57.3140 49 -55.2955 50 -55.4980
51 -55.2662 52 -55.2130 53 -56.9535 54 -57.5096 55 -55.3867
56 -54.2144 57 -54.3059 58 -55.7152 59 -54.1900 60 -54.2885
61 -55.9998 62 -54.4037 63 -54.5803 64 -55.4240 65 -54.6840
66 -54.5279 67 -57.2381 68 -55.4080 69 -55.4062 70 -57.2981
71 -55.2452 72 -55.3511 73 -55.3993 74 -55.3300 75 -57.3393
76 -57.1848 77 -55.3274 78 -54.1856 79 -54.2410 80 -55.7658
81 -54.1508 82 -54.2045 83 -56.4597 84 -55.0455 85 -55.0418
86 -56.0550 87 -55.1926 88 -54.6317 89 -57.8783 90 -55.6082
91 -55.6156 92 -57.7298 93 -55.4233 94 -55.4500 95 -55.4320
96 -55.4098 97 -57.3559 98 -57.3016 99 -55.4567 100 -54.5542
101 -54.4417 102 -55.8727 103 -54.3239 104 -54.5324 105 -55.4731
106 -53.8004 107 -53.8624 108 -53.6686 109 -53.9944 110 -54.0597
111 -70.2743 112 -70.6211 113 -70.9172 114 -70.8795 115 -70.6994
116 -70.5722 117 -70.6157 118 -70.7047 119 -71.1982 120 -70.8042
121 -77.2664 122 -75.8449 123 -75.8167 124 -75.9477 125 -76.0029
126 -76.8703 127 -76.1044 128 -76.1985 129 -76.1514 130 -76.1598
131 -77.3162 132 -76.0949 133 -75.9492 134 -75.5345 135 -75.7632
136 -77.1996 137 -75.8672 138 -76.0318 139 -76.0240 140 -75.8932
141 -77.1397 142 -76.6988 143 -76.4518 144 -76.0702 145 -75.9907
146 -37.9653 147 -38.1166 148 -37.6291 149 -37.6402 150 -37.7591
151 -37.7686 152 -37.4921 153 -37.5121 154 -37.7534 155 -37.6560
156 -38.4157 157 -38.2234 158 -37.2933 159 -37.4229 160 -36.9704
161 -37.2906 162 -37.3468 163 -37.4340 164 -37.5899 165 -37.4484
166 -38.2963 167 -38.1303 168 -37.2533 169 -37.7255 170 -37.4190
171 -37.4471 172 -37.6401 173 -37.7402 174 -38.0430 175 -37.8789
176 -38.1792 177 -38.2717 178 -37.2869 179 -37.6853 180 -37.3810
181 -37.2137 182 -37.8838 183 -38.1153 184 -38.1890 185 -37.7473
186 -38.3362 187 -38.3733 188 -37.7135 189 -37.7549 190 -37.6080
191 -37.8224 192 -36.8974 193 -37.0511 194 -37.3473 195 -37.5855
196 -39.8515 197 -36.8272
E-fermi : -0.4010 XC(G=0): -7.3471 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9908 2.00000
2 -22.6752 2.00000
3 -22.6594 2.00000
4 -22.6288 2.00000
5 -22.6279 2.00000
6 -22.5806 2.00000
7 -22.5642 2.00000
8 -22.5351 2.00000
9 -22.4683 2.00000
10 -22.4452 2.00000
11 -22.4068 2.00000
12 -22.3985 2.00000
13 -22.3571 2.00000
14 -22.2883 2.00000
15 -22.2256 2.00000
16 -22.1066 2.00000
17 -22.0913 2.00000
18 -21.9791 2.00000
19 -21.9348 2.00000
20 -21.8949 2.00000
21 -21.8897 2.00000
22 -21.8710 2.00000
23 -21.7968 2.00000
24 -21.7411 2.00000
25 -21.5006 2.00000
26 -20.2766 2.00000
27 -19.9543 2.00000
28 -19.8940 2.00000
29 -19.8742 2.00000
30 -19.7709 2.00000
31 -19.7338 2.00000
32 -19.7303 2.00000
33 -19.7041 2.00000
34 -19.6552 2.00000
35 -19.3870 2.00000
36 -18.1642 2.00000
37 -18.1060 2.00000
38 -17.9753 2.00000
39 -17.9368 2.00000
40 -17.7559 2.00000
41 -17.2840 2.00000
42 -17.1383 2.00000
43 -17.1196 2.00000
44 -16.9790 2.00000
45 -16.9074 2.00000
46 -16.8490 2.00000
47 -16.7713 2.00000
48 -16.6937 2.00000
49 -16.5955 2.00000
50 -16.4072 2.00000
51 -16.0231 2.00000
52 -15.9580 2.00000
53 -15.8656 2.00000
54 -15.7562 2.00000
55 -15.6250 2.00000
56 -15.3638 2.00000
57 -15.2744 2.00000
58 -15.2563 2.00000
59 -15.0735 2.00000
60 -15.0115 2.00000
61 -14.9921 2.00000
62 -14.7845 2.00000
63 -14.7537 2.00000
64 -14.7269 2.00000
65 -14.4261 2.00000
66 -14.3388 2.00000
67 -14.2984 2.00000
68 -14.2233 2.00000
69 -14.2010 2.00000
70 -14.1781 2.00000
71 -14.0882 2.00000
72 -14.0314 2.00000
73 -13.9909 2.00000
74 -13.9752 2.00000
75 -13.9309 2.00000
76 -13.8731 2.00000
77 -13.7167 2.00000
78 -13.6487 2.00000
79 -13.4957 2.00000
80 -13.3891 2.00000
81 -13.0448 2.00000
82 -12.9231 2.00000
83 -12.8858 2.00000
84 -12.7903 2.00000
85 -12.6654 2.00000
86 -12.5690 2.00000
87 -12.5553 2.00000
88 -12.5063 2.00000
89 -12.4505 2.00000
90 -12.2899 2.00000
91 -12.1733 2.00000
92 -12.0022 2.00000
93 -11.9722 2.00000
94 -11.7449 2.00000
95 -11.7079 2.00000
96 -11.6244 2.00000
97 -11.4646 2.00000
98 -11.4519 2.00000
99 -11.3247 2.00000
100 -11.2132 2.00000
101 -11.1712 2.00000
102 -11.0747 2.00000
103 -11.0442 2.00000
104 -10.9986 2.00000
105 -10.9770 2.00000
106 -10.9009 2.00000
107 -10.8390 2.00000
108 -10.6897 2.00000
109 -10.6524 2.00000
110 -10.5735 2.00000
111 -10.5493 2.00000
112 -10.5317 2.00000
113 -10.4236 2.00000
114 -10.3794 2.00000
115 -10.3387 2.00000
116 -10.2715 2.00000
117 -10.2678 2.00000
118 -10.2048 2.00000
119 -10.1866 2.00000
120 -10.1071 2.00000
121 -10.0565 2.00000
122 -10.0065 2.00000
123 -9.9221 2.00000
124 -9.8012 2.00000
125 -9.7151 2.00000
126 -9.5734 2.00000
127 -9.4744 2.00000
128 -9.4210 2.00000
129 -9.3314 2.00000
130 -9.2214 2.00000
131 -9.1774 2.00000
132 -9.1183 2.00000
133 -9.0991 2.00000
134 -9.0439 2.00000
135 -8.9518 2.00000
136 -8.8618 2.00000
137 -8.8193 2.00000
138 -8.8045 2.00000
139 -8.7897 2.00000
140 -8.7073 2.00000
141 -8.6971 2.00000
142 -8.4685 2.00000
143 -8.4056 2.00000
144 -8.3515 2.00000
145 -8.2837 2.00000
146 -8.1401 2.00000
147 -8.1056 2.00000
148 -8.0819 2.00000
149 -8.0122 2.00000
150 -7.9050 2.00000
151 -7.8626 2.00000
152 -7.8441 2.00000
153 -7.7991 2.00000
154 -7.7892 2.00000
155 -7.7129 2.00000
156 -7.6713 2.00000
157 -7.6264 2.00000
158 -7.5736 2.00000
159 -7.5262 2.00000
160 -7.4257 2.00000
161 -7.3906 2.00000
162 -7.3445 2.00000
163 -7.2984 2.00000
164 -7.2165 2.00000
165 -7.1958 2.00000
166 -7.1601 2.00000
167 -7.1404 2.00000
168 -7.1222 2.00000
169 -7.1169 2.00000
170 -7.1002 2.00000
171 -7.0546 2.00000
172 -7.0338 2.00000
173 -7.0231 2.00000
174 -7.0040 2.00000
175 -6.9638 2.00000
176 -6.9368 2.00000
177 -6.9137 2.00000
178 -6.8905 2.00000
179 -6.8560 2.00000
180 -6.8241 2.00000
181 -6.8140 2.00000
182 -6.7961 2.00000
183 -6.7484 2.00000
184 -6.7429 2.00000
185 -6.6917 2.00000
186 -6.6858 2.00000
187 -6.6593 2.00000
188 -6.6374 2.00000
189 -6.5902 2.00000
190 -6.5731 2.00000
191 -6.5253 2.00000
192 -6.4776 2.00000
193 -6.4599 2.00000
194 -6.4393 2.00000
195 -6.3993 2.00000
196 -6.3799 2.00000
197 -6.3782 2.00000
198 -6.3557 2.00000
199 -6.3363 2.00000
200 -6.2941 2.00000
201 -6.2694 2.00000
202 -6.2276 2.00000
203 -6.1964 2.00000
204 -6.1829 2.00000
205 -6.1470 2.00000
206 -6.1273 2.00000
207 -6.1064 2.00000
208 -6.0981 2.00000
209 -6.0524 2.00000
210 -6.0289 2.00000
211 -6.0060 2.00000
212 -5.9943 2.00000
213 -5.9518 2.00000
214 -5.9441 2.00000
215 -5.9198 2.00000
216 -5.9072 2.00000
217 -5.8912 2.00000
218 -5.8700 2.00000
219 -5.8528 2.00000
220 -5.8272 2.00000
221 -5.7998 2.00000
222 -5.7696 2.00000
223 -5.7566 2.00000
224 -5.7128 2.00000
225 -5.6939 2.00000
226 -5.6838 2.00000
227 -5.6393 2.00000
228 -5.6178 2.00000
229 -5.5775 2.00000
230 -5.5522 2.00000
231 -5.5332 2.00000
232 -5.5203 2.00000
233 -5.5171 2.00000
234 -5.4619 2.00000
235 -5.4514 2.00000
236 -5.4005 2.00000
237 -5.3791 2.00000
238 -5.3582 2.00000
239 -5.3302 2.00000
240 -5.3101 2.00000
241 -5.2858 2.00000
242 -5.2572 2.00000
243 -5.2403 2.00000
244 -5.2101 2.00000
245 -5.1909 2.00000
246 -5.1795 2.00000
247 -5.1201 2.00000
248 -5.1028 2.00000
249 -5.0942 2.00000
250 -5.0780 2.00000
251 -5.0578 2.00000
252 -5.0136 2.00000
253 -4.9806 2.00000
254 -4.9663 2.00000
255 -4.9404 2.00000
256 -4.9206 2.00000
257 -4.8529 2.00000
258 -4.8424 2.00000
259 -4.8190 2.00000
260 -4.7844 2.00000
261 -4.7712 2.00000
262 -4.7386 2.00000
263 -4.6952 2.00000
264 -4.6444 2.00000
265 -4.6309 2.00000
266 -4.5634 2.00000
267 -4.4924 2.00000
268 -4.4001 2.00000
269 -4.3428 2.00000
270 -4.3182 2.00000
271 -4.2957 2.00000
272 -4.1480 2.00000
273 -4.1457 2.00000
274 -4.1113 2.00000
275 -4.0814 2.00000
276 -3.9932 2.00000
277 -3.9921 2.00000
278 -3.8710 2.00000
279 -3.8155 2.00000
280 -3.7140 2.00000
281 -3.6080 2.00000
282 -3.5658 2.00000
283 -3.4525 2.00000
284 -3.4457 2.00000
285 -3.4250 2.00000
286 -3.4079 2.00000
287 -3.2722 2.00000
288 -3.1363 2.00000
289 -3.0665 2.00000
290 -2.9885 2.00000
291 -2.9341 2.00000
292 -2.9071 2.00000
293 -2.8744 2.00000
294 -2.8713 2.00000
295 -2.8496 2.00000
296 -2.8143 2.00000
297 -2.7843 2.00000
298 -2.7566 2.00000
299 -2.7444 2.00000
300 -2.6828 2.00000
301 -2.6382 2.00000
302 -2.6292 2.00000
303 -2.6012 2.00000
304 -2.5636 2.00000
305 -2.5170 2.00000
306 -2.4953 2.00000
307 -2.4756 2.00000
308 -2.3923 2.00000
309 -2.3805 2.00000
310 -2.3744 2.00000
311 -2.3580 2.00000
312 -2.3224 2.00000
313 -2.3027 2.00000
314 -2.2944 2.00000
315 -2.2378 2.00000
316 -2.2231 2.00000
317 -2.1924 2.00000
318 -2.0796 2.00000
319 -1.9929 2.00000
320 -1.9411 2.00000
321 -1.8968 2.00000
322 -1.8649 2.00000
323 -1.8510 2.00000
324 -1.8189 2.00000
325 -1.8076 2.00000
326 -1.7954 2.00000
327 -1.7788 2.00000
328 -1.7476 2.00000
329 -1.6899 2.00000
330 -1.6482 2.00000
331 -1.6430 2.00000
332 -1.5652 2.00000
333 -1.5547 2.00000
334 -1.5088 2.00000
335 -1.5001 2.00000
336 -1.4721 2.00000
337 -1.4566 2.00000
338 -1.4146 2.00000
339 -1.3939 2.00000
340 -1.3189 2.00000
341 -1.2117 2.00000
342 -0.9014 2.00230
343 -0.7290 2.04246
344 -0.6531 2.07054
345 -0.5595 1.97613
346 -0.5379 1.90856
347 0.4880 -0.00000
348 0.5862 -0.00000
349 0.7838 -0.00000
350 0.8415 -0.00000
351 1.0222 -0.00000
352 1.1503 -0.00000
353 1.6049 -0.00000
354 1.6208 -0.00000
355 1.7695 -0.00000
356 1.7948 -0.00000
357 1.8450 -0.00000
358 1.9095 -0.00000
359 1.9264 -0.00000
360 2.1112 -0.00000
361 2.1732 -0.00000
362 2.6828 -0.00000
363 2.9177 -0.00000
364 3.0145 -0.00000
365 3.0251 -0.00000
366 3.0795 -0.00000
367 3.1673 -0.00000
368 3.1918 -0.00000
369 3.2258 -0.00000
370 3.3041 -0.00000
371 3.3158 -0.00000
372 3.3567 -0.00000
373 3.3818 -0.00000
374 3.4766 -0.00000
375 3.5448 -0.00000
376 3.5491 -0.00000
377 3.5872 -0.00000
378 3.6114 -0.00000
379 3.6871 -0.00000
380 3.7774 -0.00000
381 3.8161 -0.00000
382 3.9910 -0.00000
383 4.0730 -0.00000
384 4.1675 -0.00000
385 4.3957 -0.00000
386 4.5649 -0.00000
387 4.6019 -0.00000
388 4.6300 -0.00000
389 4.6534 -0.00000
390 4.6683 -0.00000
391 4.7230 -0.00000
392 4.7590 -0.00000
393 4.7979 -0.00000
394 4.8210 -0.00000
395 4.8676 -0.00000
396 4.9357 0.00000
397 4.9564 0.00000
398 4.9834 0.00000
399 5.0058 0.00000
400 5.0273 0.00000
401 5.0405 0.00000
402 5.0873 0.00000
403 5.1040 0.00000
404 5.1347 0.00000
405 5.2188 0.00000
406 5.2413 0.00000
407 5.3643 0.00000
408 5.4124 0.00000
409 5.4603 0.00000
410 5.5271 0.00000
411 5.6000 0.00000
412 5.6605 0.00000
413 5.7007 0.00000
414 5.7967 0.00000
415 5.8731 0.00000
416 5.9390 0.00000
417 5.9824 0.00000
418 6.0788 0.00000
419 6.1454 0.00000
420 6.1680 0.00000
421 6.2102 0.00000
422 6.2740 0.00000
423 6.3226 0.00000
424 6.3562 0.00000
425 6.3627 0.00000
426 6.4275 0.00000
427 6.5091 0.00000
428 6.5580 0.00000
429 6.5914 0.00000
430 6.6676 0.00000
431 6.7002 0.00000
432 6.7149 0.00000
433 6.7283 0.00000
434 6.7751 0.00000
435 6.7897 0.00000
436 6.8493 0.00000
437 6.8800 0.00000
438 6.9126 0.00000
439 6.9316 0.00000
440 6.9958 0.00000
441 7.0000 0.00000
442 7.0315 0.00000
443 7.0757 0.00000
444 7.1319 0.00000
445 7.1412 0.00000
446 7.1749 0.00000
447 7.1926 0.00000
448 7.2225 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.029 -0.313 -0.105 -0.003 -0.070
-4.358 2.233 0.286 0.051 0.240 0.067 0.003 0.046
-0.452 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.398 0.207 -0.039 0.119 0.027
-0.313 0.240 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3733.54709 113.77845 -2963.30630 -198.15304 2267.35392 1117.99487
Hartree 6046.26738 9692.12354 6537.57755 -318.53824 1158.67916 204.12949
E(xc) -2772.36893 -2774.44709 -2772.17593 0.97676 5.80505 4.89802
Local -10941.14216-18529.45880-12263.18655 543.21397 -3354.40941 -1242.59403
n-local -1260.15331 -1258.60447 -1257.79728 -8.15094 0.00867 -5.25028
augment 137.08619 139.35222 140.82224 -0.36582 2.26711 0.26153
Kinetic 11608.28736 11704.84097 11663.05892 -16.79701 -81.13008 -74.97684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7561699 -16.6008045 -19.1929519 2.1856799 -1.4255737 4.4627458
in kB -12.8846607 -10.8267815 -12.5173389 1.4254658 -0.9297366 2.9105320
external PRESSURE = -12.0762604 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.485E+02 -.129E+02 -.767E+02 0.520E+02 0.140E+02 0.790E+02 -.354E+01 -.113E+01 -.225E+01 0.137E-02 0.232E-03 0.612E-03
-.558E+02 0.706E+02 -.960E+02 0.563E+02 -.713E+02 0.966E+02 -.511E+00 0.653E+00 -.581E+00 0.273E-03 0.102E-02 -.574E-04
-.523E+02 -.252E+02 -.188E+02 0.529E+02 0.263E+02 0.186E+02 -.604E+00 -.105E+01 0.208E+00 -.850E-03 0.940E-03 0.663E-03
-.294E+02 -.327E+01 -.351E+01 0.329E+02 0.411E+01 0.614E+01 -.355E+01 -.839E+00 -.263E+01 0.686E-03 0.103E-02 0.148E-02
-.550E+02 -.761E+02 -.413E+01 0.552E+02 0.795E+02 0.246E+01 -.169E+00 -.339E+01 0.167E+01 -.626E-03 0.947E-03 0.772E-03
-.602E+02 -.771E+01 0.279E+01 0.596E+02 0.819E+01 -.393E+01 0.527E+00 -.481E+00 0.114E+01 -.582E-03 0.332E-03 -.209E-03
-.404E+02 0.110E+03 -.430E+02 0.399E+02 -.111E+03 0.427E+02 0.452E+00 0.108E+01 0.281E+00 -.476E-05 0.571E-03 -.940E-03
-.359E+02 0.149E+03 -.125E+03 0.357E+02 -.152E+03 0.126E+03 0.260E+00 0.294E+01 -.119E+01 0.639E-03 0.387E-03 -.997E-03
-.102E+02 0.701E+02 0.268E+02 0.765E+01 -.709E+02 -.302E+02 0.252E+01 0.802E+00 0.347E+01 0.453E-03 -.521E-03 -.201E-02
-.451E+02 0.227E+02 0.225E+02 0.422E+02 -.246E+02 -.253E+02 0.289E+01 0.194E+01 0.287E+01 -.215E-03 -.403E-03 -.164E-02
-.336E+02 0.229E+02 0.817E+01 0.349E+02 -.204E+02 -.262E+01 -.133E+01 -.252E+01 -.555E+01 -.913E-04 -.308E-03 0.603E-03
-.981E+02 -.436E+02 0.117E+03 0.996E+02 0.443E+02 -.118E+03 -.153E+01 -.687E+00 0.128E+01 -.738E-03 -.129E-02 0.506E-03
-.620E+02 -.900E+02 0.925E+02 0.640E+02 0.915E+02 -.931E+02 -.195E+01 -.145E+01 0.600E+00 -.131E-02 -.207E-02 0.104E-02
0.356E+02 -.357E+01 0.101E+03 -.357E+02 0.343E+00 -.108E+03 0.123E+00 0.324E+01 0.674E+01 0.645E-03 -.109E-02 0.724E-03
0.147E+03 0.608E+02 -.549E+01 -.149E+03 -.614E+02 0.655E+01 0.134E+01 0.605E+00 -.105E+01 0.147E-02 -.129E-02 0.223E-03
0.129E+03 0.997E+02 0.395E+01 -.131E+03 -.101E+03 -.393E+01 0.147E+01 0.903E+00 -.139E-01 0.123E-02 -.103E-02 -.232E-03
-.133E+02 -.724E+02 0.712E+02 0.170E+02 0.789E+02 -.695E+02 -.362E+01 -.655E+01 -.171E+01 -.524E-03 -.112E-02 0.133E-02
-.104E+03 0.100E+02 0.629E+02 0.106E+03 -.116E+02 -.632E+02 -.195E+01 0.161E+01 0.272E+00 -.108E-02 -.107E-02 0.925E-03
-.140E+03 -.165E+02 0.233E+02 0.143E+03 0.161E+02 -.236E+02 -.226E+01 0.415E+00 0.330E+00 -.103E-02 -.308E-03 0.200E-03
-.261E+02 -.238E+01 0.362E+02 0.235E+02 -.298E+01 -.394E+02 0.252E+01 0.537E+01 0.314E+01 -.373E-03 -.157E-02 -.693E-03
0.630E+02 -.841E+02 0.125E+02 -.644E+02 0.849E+02 -.117E+02 0.144E+01 -.839E+00 -.728E+00 0.410E-03 -.159E-02 0.286E-03
0.923E+02 -.606E+02 0.643E+02 -.943E+02 0.607E+02 -.643E+02 0.199E+01 -.573E-01 0.571E-01 -.610E-03 -.214E-02 0.106E-02
-.345E+02 -.163E+02 -.263E+02 0.355E+02 0.198E+02 0.286E+02 -.925E+00 -.353E+01 -.233E+01 0.400E-03 -.285E-03 -.122E-02
-.428E+02 0.292E+02 -.470E+02 0.437E+02 -.292E+02 0.479E+02 -.950E+00 -.368E-01 -.918E+00 0.113E-02 -.500E-03 -.763E-03
0.352E+02 -.469E+02 -.114E+02 -.356E+02 0.480E+02 0.118E+02 0.479E+00 -.110E+01 -.328E+00 -.584E-03 0.332E-03 -.552E-03
-.290E+02 -.312E+02 -.227E+02 0.306E+02 0.341E+02 0.256E+02 -.157E+01 -.296E+01 -.295E+01 0.294E-03 -.350E-03 -.335E-03
0.107E+03 -.650E+02 -.279E+01 -.109E+03 0.668E+02 0.151E+01 0.231E+01 -.179E+01 0.127E+01 -.114E-02 -.328E-03 0.133E-02
0.989E+02 -.195E+02 -.288E+02 -.998E+02 0.195E+02 0.280E+02 0.896E+00 -.161E-02 0.763E+00 -.120E-02 0.975E-04 0.139E-02
0.294E+02 0.531E+02 -.658E+02 -.290E+02 -.543E+02 0.657E+02 -.389E+00 0.125E+01 0.114E+00 -.328E-03 0.348E-03 0.255E-03
-.472E+02 0.840E+02 -.776E+02 0.497E+02 -.861E+02 0.792E+02 -.247E+01 0.215E+01 -.167E+01 0.436E-03 0.364E-03 -.105E-02
0.832E+02 0.261E+02 -.412E+02 -.853E+02 -.291E+02 0.387E+02 0.205E+01 0.298E+01 0.246E+01 -.929E-03 0.803E-03 0.101E-02
0.660E+02 0.175E+02 -.498E+02 -.673E+02 -.213E+02 0.481E+02 0.129E+01 0.372E+01 0.172E+01 -.126E-02 0.810E-03 0.358E-02
0.790E+02 -.560E+02 -.584E+02 -.748E+02 0.615E+02 0.592E+02 -.418E+01 -.548E+01 -.859E+00 -.228E-02 0.138E-02 0.112E-02
0.271E+02 0.597E+02 -.142E+03 -.267E+02 -.610E+02 0.145E+03 -.405E+00 0.133E+01 -.252E+01 -.584E-03 0.297E-03 0.791E-03
-.398E+02 0.546E+02 -.126E+03 0.409E+02 -.551E+02 0.127E+03 -.107E+01 0.469E+00 -.149E+01 -.101E-02 0.364E-03 -.555E-03
0.709E+02 0.121E+02 -.286E+01 -.763E+02 -.167E+02 0.261E+01 0.540E+01 0.469E+01 0.244E+00 -.151E-02 -.666E-03 0.132E-02
0.117E+03 -.869E+02 0.779E+02 -.117E+03 0.895E+02 -.801E+02 0.622E+00 -.260E+01 0.215E+01 -.203E-02 0.757E-03 0.331E-02
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.818E+02 -.682E+02 0.107E+01 -.964E+00 0.206E+01 -.332E-02 0.956E-03 0.314E-02
-.420E+02 -.879E+01 -.548E+02 0.437E+02 0.110E+02 0.611E+02 -.169E+01 -.223E+01 -.639E+01 0.296E-03 -.207E-03 0.103E-02
-.163E+03 0.316E+01 0.267E+01 0.165E+03 -.381E+01 -.382E+01 -.202E+01 0.642E+00 0.113E+01 -.129E-02 0.827E-03 -.459E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.245E+02 -.219E+01 0.383E+00 -.136E+00 -.148E-02 0.130E-02 0.217E-04
-.769E+02 -.299E+02 0.196E+02 0.762E+02 0.289E+02 -.261E+02 0.701E+00 0.981E+00 0.651E+01 0.471E-04 -.153E-03 -.152E-02
0.807E+02 -.510E+02 -.401E+02 -.821E+02 0.514E+02 0.407E+02 0.141E+01 -.497E+00 -.661E+00 0.117E-02 -.659E-03 0.197E-03
0.130E+03 -.103E+02 -.153E+02 -.132E+03 0.105E+02 0.150E+02 0.213E+01 -.244E+00 0.301E+00 0.851E-03 -.124E-02 -.543E-03
-.294E+02 -.794E+01 -.353E+02 0.292E+02 0.992E+01 0.392E+02 0.237E+00 -.198E+01 -.389E+01 0.885E-03 -.321E-03 0.545E-03
0.484E+02 0.301E+02 0.861E+01 -.492E+02 -.304E+02 -.764E+01 0.831E+00 0.289E+00 -.993E+00 -.862E-03 -.384E-03 0.448E-03
-.522E+02 -.605E+02 0.583E+02 0.529E+02 0.615E+02 -.579E+02 -.643E+00 -.978E+00 -.463E+00 0.388E-03 0.170E-02 0.396E-03
-.405E+02 -.479E+02 0.125E+02 0.398E+02 0.485E+02 -.836E+01 0.740E+00 -.678E+00 -.409E+01 -.120E-02 0.718E-03 -.251E-04
-.103E+03 -.785E+02 0.988E+02 0.105E+03 0.804E+02 -.989E+02 -.242E+01 -.184E+01 0.120E+00 -.698E-03 0.168E-03 -.111E-02
-.196E+02 -.177E+02 0.920E+02 0.204E+02 0.177E+02 -.926E+02 -.783E+00 0.716E-01 0.610E+00 0.287E-03 -.629E-03 0.105E-02
0.114E+03 0.451E+02 0.795E+02 -.115E+03 -.458E+02 -.798E+02 0.901E+00 0.694E+00 0.314E+00 0.117E-02 -.100E-02 0.100E-02
0.139E+03 0.834E+02 0.270E+02 -.141E+03 -.856E+02 -.267E+02 0.258E+01 0.224E+01 -.251E+00 0.614E-03 -.771E-03 -.828E-04
0.745E+02 0.294E+02 0.626E+02 -.733E+02 -.306E+02 -.662E+02 -.122E+01 0.117E+01 0.359E+01 0.113E-02 -.952E-03 -.392E-03
-.177E+02 -.451E+02 0.121E+02 0.167E+02 0.484E+02 -.166E+02 0.995E+00 -.339E+01 0.452E+01 0.688E-03 -.472E-03 0.553E-03
0.372E+02 -.162E+02 -.691E+02 -.389E+02 0.180E+02 0.748E+02 0.171E+01 -.175E+01 -.572E+01 0.723E-03 0.721E-05 0.267E-03
0.161E+03 0.213E+02 0.514E+01 -.164E+03 -.220E+02 -.666E+01 0.242E+01 0.741E+00 0.154E+01 0.249E-02 -.753E-03 0.553E-03
0.157E+03 0.158E+02 -.276E+02 -.159E+03 -.164E+02 0.273E+02 0.152E+01 0.606E+00 0.250E+00 0.213E-02 -.620E-03 0.170E-02
-.152E+02 -.378E+02 -.258E+02 0.169E+02 0.360E+02 0.185E+02 -.177E+01 0.180E+01 0.727E+01 0.122E-06 -.197E-03 0.132E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.708E+00 -.864E+00 0.135E-02 -.366E-03 -.427E-03
-.145E+03 -.394E+02 -.996E+02 0.147E+03 0.391E+02 0.999E+02 -.228E+01 0.279E+00 -.340E+00 0.125E-02 0.210E-03 0.178E-03
0.285E+01 -.252E+02 -.156E+02 -.887E+01 0.286E+02 0.180E+02 0.602E+01 -.344E+01 -.244E+01 0.140E-02 -.412E-04 -.619E-04
0.373E+02 -.370E+02 0.105E+03 -.377E+02 0.375E+02 -.107E+03 0.467E+00 -.535E+00 0.261E+01 0.987E-03 0.622E-03 0.210E-03
0.974E+02 -.622E+02 0.128E+03 -.983E+02 0.631E+02 -.129E+03 0.881E+00 -.922E+00 0.111E+01 0.803E-03 0.128E-03 -.313E-03
0.309E+02 0.405E+02 0.479E+02 -.273E+02 -.444E+02 -.509E+02 -.365E+01 0.387E+01 0.305E+01 0.284E-03 -.150E-03 0.862E-03
-.171E+02 0.506E+02 -.115E+03 0.171E+02 -.503E+02 0.116E+03 0.367E-01 -.206E+00 -.925E+00 0.259E-03 -.570E-03 0.110E-02
-.760E+02 0.544E+02 -.953E+02 0.770E+02 -.551E+02 0.965E+02 -.974E+00 0.795E+00 -.114E+01 0.120E-02 -.603E-03 0.151E-02
0.563E+02 -.153E+01 0.401E+02 -.580E+02 0.422E+01 -.373E+02 0.168E+01 -.270E+01 -.281E+01 0.699E-03 0.236E-03 -.652E-03
0.829E+02 0.516E+02 0.434E+02 -.840E+02 -.521E+02 -.430E+02 0.111E+01 0.554E+00 -.409E+00 0.606E-03 -.232E-03 0.170E-03
-.301E+02 -.227E+02 0.197E+02 0.302E+02 0.236E+02 -.190E+02 -.165E+00 -.960E+00 -.673E+00 0.207E-02 0.434E-03 0.322E-03
0.395E+02 -.101E+02 0.204E+02 -.419E+02 0.118E+02 -.174E+02 0.244E+01 -.176E+01 -.305E+01 -.153E-04 0.467E-03 -.102E-03
-.117E+03 -.447E+02 -.474E+01 0.119E+03 0.468E+02 0.468E+01 -.266E+01 -.213E+01 0.543E-01 0.183E-02 0.737E-03 0.239E-03
-.793E+02 0.191E+02 -.189E+02 0.803E+02 -.188E+02 0.186E+02 -.107E+01 -.257E+00 0.358E+00 0.805E-03 0.191E-02 0.127E-02
0.582E+02 0.927E+02 0.476E+00 -.588E+02 -.934E+02 -.121E+01 0.579E+00 0.762E+00 0.738E+00 -.248E-03 0.690E-03 0.547E-03
0.139E+03 0.972E+02 0.390E+02 -.141E+03 -.990E+02 -.392E+02 0.239E+01 0.178E+01 0.193E+00 0.165E-03 0.590E-03 0.743E-03
-.748E+01 0.755E+02 0.295E+01 0.995E+01 -.777E+02 -.565E+01 -.246E+01 0.225E+01 0.269E+01 0.880E-04 0.458E-03 0.595E-03
-.528E+02 0.453E+02 -.435E+02 0.539E+02 -.482E+02 0.406E+02 -.120E+01 0.289E+01 0.294E+01 -.267E-03 0.517E-03 0.194E-02
-.188E+02 0.124E+01 -.748E+02 0.158E+02 0.407E+01 0.769E+02 0.300E+01 -.533E+01 -.210E+01 0.490E-03 0.193E-02 0.479E-03
0.770E+02 0.657E+02 0.534E+02 -.788E+02 -.673E+02 -.549E+02 0.177E+01 0.163E+01 0.147E+01 0.294E-02 0.101E-02 0.153E-02
0.718E+02 0.626E+02 0.151E+02 -.739E+02 -.634E+02 -.154E+02 0.208E+01 0.818E+00 0.333E+00 0.227E-02 0.196E-02 0.104E-02
-.748E+02 0.332E+02 -.641E+02 0.781E+02 -.398E+02 0.628E+02 -.330E+01 0.657E+01 0.135E+01 0.375E-03 0.428E-03 -.422E-03
-.144E+03 -.662E+02 -.144E+03 0.146E+03 0.673E+02 0.145E+03 -.171E+01 -.118E+01 -.871E+00 0.162E-02 0.105E-03 -.241E-03
-.154E+03 -.242E+02 -.147E+03 0.157E+03 0.243E+02 0.149E+03 -.257E+01 -.107E+00 -.147E+01 0.132E-02 0.870E-03 0.379E-03
-.471E+02 -.558E+02 0.333E+02 0.441E+02 0.557E+02 -.372E+02 0.299E+01 0.914E-01 0.388E+01 -.149E-02 0.257E-02 0.194E-02
0.826E+00 -.715E+02 -.458E+02 -.134E+00 0.727E+02 0.478E+02 -.675E+00 -.122E+01 -.196E+01 -.158E-02 -.123E-03 -.152E-03
0.118E+03 0.213E+01 0.136E+02 -.120E+03 -.323E+01 -.128E+02 0.200E+01 0.111E+01 -.760E+00 0.149E-02 -.518E-03 0.657E-03
-.211E+02 0.864E+01 0.832E+02 0.248E+02 -.121E+02 -.796E+02 -.368E+01 0.350E+01 -.362E+01 0.715E-03 0.294E-04 0.105E-02
-.844E+02 -.706E+02 0.156E+03 0.860E+02 0.712E+02 -.158E+03 -.159E+01 -.611E+00 0.141E+01 -.263E-02 0.139E-02 0.137E-02
-.136E+03 -.558E+02 0.697E+02 0.139E+03 0.556E+02 -.699E+02 -.317E+01 0.199E+00 0.128E+00 -.348E-03 0.239E-02 0.325E-02
0.408E+02 -.235E+02 0.555E+02 -.414E+02 0.279E+02 -.580E+02 0.589E+00 -.440E+01 0.250E+01 -.573E-03 -.849E-03 -.628E-03
0.977E+01 -.263E+02 -.195E+02 -.105E+02 0.278E+02 0.195E+02 0.700E+00 -.151E+01 0.439E-01 -.181E-03 -.466E-03 -.602E-03
-.761E+02 0.740E+01 0.111E+03 0.761E+02 -.652E+01 -.112E+03 -.697E-01 -.878E+00 0.138E+01 0.611E-03 -.260E-03 -.386E-03
-.158E+02 -.256E+02 0.959E+02 0.135E+02 0.296E+02 -.975E+02 0.233E+01 -.400E+01 0.157E+01 0.303E-03 0.572E-03 -.602E-04
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.891E+00 0.600E+00 0.296E+01 0.783E-03 0.406E-03 -.137E-02
-.104E+03 0.533E+02 0.797E+02 0.105E+03 -.540E+02 -.805E+02 -.515E+00 0.737E+00 0.713E+00 -.619E-04 -.369E-03 -.167E-02
-.440E+02 -.351E+01 -.803E+02 0.442E+02 0.319E+01 0.811E+02 -.191E+00 0.319E+00 -.835E+00 -.465E-03 -.174E-03 -.315E-03
0.245E+02 -.377E+02 -.136E+03 -.261E+02 0.386E+02 0.138E+03 0.161E+01 -.871E+00 -.267E+01 -.514E-03 0.102E-03 -.413E-03
-.176E+02 0.204E+02 -.453E+02 0.198E+02 -.240E+02 0.465E+02 -.224E+01 0.361E+01 -.111E+01 0.108E-02 -.201E-03 0.240E-03
-.275E+02 0.708E+02 0.363E+02 0.300E+02 -.738E+02 -.340E+02 -.251E+01 0.304E+01 -.235E+01 0.290E-03 -.887E-03 -.170E-03
0.400E+02 -.335E+02 0.618E+02 -.432E+02 0.384E+02 -.642E+02 0.315E+01 -.490E+01 0.234E+01 0.799E-03 0.812E-05 -.802E-03
0.658E+02 0.831E+02 0.156E+03 -.664E+02 -.847E+02 -.158E+03 0.607E+00 0.163E+01 0.112E+01 0.182E-03 -.289E-03 -.153E-02
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.989E+00 0.842E+00 0.173E+01 -.523E-03 -.105E-02 -.726E-03
0.182E+02 0.143E+02 0.305E+02 -.139E+02 -.198E+02 -.292E+02 -.431E+01 0.551E+01 -.134E+01 -.568E-03 -.855E-03 0.353E-03
-.930E+01 -.110E+03 -.659E+02 0.961E+01 0.112E+03 0.671E+02 -.308E+00 -.190E+01 -.126E+01 -.579E-03 -.315E-03 0.208E-03
-.455E+02 -.960E+02 -.718E+02 0.464E+02 0.967E+02 0.731E+02 -.912E+00 -.688E+00 -.135E+01 0.253E-03 -.180E-03 -.720E-03
0.632E+02 -.349E+01 0.326E+02 -.673E+02 0.541E+01 -.391E+02 0.407E+01 -.192E+01 0.648E+01 -.811E-03 -.413E-03 -.191E-02
0.113E+03 -.478E+02 -.869E+02 -.115E+03 0.488E+02 0.888E+02 0.187E+01 -.989E+00 -.190E+01 -.157E-02 -.762E-03 -.209E-02
0.109E+03 -.737E+02 -.419E+02 -.110E+03 0.744E+02 0.416E+02 0.981E+00 -.692E+00 0.327E+00 -.795E-03 -.391E-03 -.755E-03
0.460E+02 -.438E+02 0.305E+02 -.473E+02 0.446E+02 -.322E+02 0.128E+01 -.839E+00 0.175E+01 0.136E-03 0.343E-03 -.441E-03
-.272E+02 0.444E+02 0.590E+02 0.269E+02 -.442E+02 -.601E+02 0.315E+00 -.212E+00 0.110E+01 -.423E-04 0.150E-02 -.717E-03
-.615E+02 0.712E+02 0.544E+02 0.626E+02 -.717E+02 -.557E+02 -.107E+01 0.453E+00 0.123E+01 -.780E-03 0.116E-02 0.322E-03
0.109E+03 0.542E+01 0.632E+02 -.114E+03 -.521E+01 -.646E+02 0.502E+01 -.218E+00 0.145E+01 0.118E-02 0.242E-02 -.188E-02
-.131E+03 0.355E+02 -.842E+01 0.139E+03 -.367E+02 0.735E+01 -.829E+01 0.116E+01 0.108E+01 -.718E-04 -.360E-03 -.188E-02
-.406E+02 0.383E+02 0.495E+02 0.423E+02 -.399E+02 -.525E+02 -.174E+01 0.159E+01 0.304E+01 0.762E-04 0.545E-03 -.745E-03
0.829E+02 -.718E+02 -.120E+03 -.840E+02 0.743E+02 0.125E+03 0.107E+01 -.246E+01 -.470E+01 -.287E-02 -.203E-03 0.224E-02
-.968E+02 -.140E+02 0.725E+02 0.100E+03 0.130E+02 -.749E+02 -.352E+01 0.107E+01 0.234E+01 0.756E-03 0.113E-02 0.287E-02
0.706E+02 0.113E+01 -.743E+02 -.689E+02 -.252E+01 0.762E+02 -.163E+01 0.140E+01 -.199E+01 0.290E-02 -.721E-03 0.109E-03
0.314E+02 0.620E+02 0.117E+03 -.331E+02 -.637E+02 -.120E+03 0.170E+01 0.172E+01 0.354E+01 0.282E-03 0.310E-03 0.767E-03
-.527E+00 0.221E+02 -.136E+03 0.927E+00 -.226E+02 0.141E+03 -.390E+00 0.498E+00 -.540E+01 0.350E-02 0.165E-02 0.135E-02
0.921E+01 0.885E+02 0.825E+02 -.121E+02 -.952E+02 -.848E+02 0.284E+01 0.669E+01 0.228E+01 0.259E-03 0.152E-02 -.668E-03
0.652E+02 -.288E+02 0.680E+02 -.663E+02 0.295E+02 -.697E+02 0.106E+01 -.643E+00 0.177E+01 0.240E-02 -.114E-02 -.141E-02
0.134E+03 0.916E+01 0.201E+02 -.158E+03 -.243E+02 0.100E+02 0.246E+02 0.152E+02 -.301E+02 -.631E-03 -.570E-02 0.548E-03
0.646E+02 0.174E+03 -.168E+03 -.843E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 0.295E-02 0.420E-02 0.257E-03
0.704E+02 -.186E+03 0.238E+03 -.806E+02 0.227E+03 -.273E+03 0.102E+02 -.413E+02 0.351E+02 0.107E-02 0.779E-02 0.265E-02
-.277E+02 0.286E+03 -.142E+03 0.367E+02 -.329E+03 0.176E+03 -.897E+01 0.433E+02 -.346E+02 0.255E-02 -.444E-02 -.969E-02
-.169E+03 -.277E+03 0.220E+02 0.183E+03 0.331E+03 -.293E+02 -.139E+02 -.534E+02 0.739E+01 -.251E-03 -.185E-02 -.684E-02
-.644E+02 -.241E+02 0.106E+03 0.845E+02 0.364E+02 -.144E+03 -.201E+02 -.122E+02 0.375E+02 -.989E-03 -.297E-02 0.203E-02
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.159E+02 0.960E-03 -.379E-02 -.584E-02
0.160E+03 -.643E+02 0.175E+03 -.198E+03 0.810E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.130E-02 -.634E-03 0.790E-03
-.116E+03 0.833E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.178E+02 -.324E+02 -.313E-02 -.101E-02 0.213E-02
0.182E+03 -.205E+03 -.977E+02 -.214E+03 0.249E+03 0.884E+02 0.327E+02 -.442E+02 0.934E+01 -.484E-02 0.173E-03 0.142E-01
-.156E+03 -.250E+02 -.143E+03 0.187E+03 0.174E+02 0.171E+03 -.311E+02 0.767E+01 -.279E+02 0.559E-02 -.658E-03 -.156E-02
-.205E+02 0.216E+03 0.111E+02 -.646E+01 -.262E+03 -.212E+02 0.270E+02 0.459E+02 0.101E+02 0.636E-02 -.219E-02 0.231E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.346E+02 0.226E+02 -.457E-02 0.456E-02 0.172E-03
0.347E+03 0.131E+03 0.884E+01 -.397E+03 -.151E+03 0.813E+00 0.501E+02 0.200E+02 -.966E+01 0.189E-02 0.455E-03 0.754E-04
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.304E+03 -.317E+02 -.347E+01 -.408E+02 -.123E-01 0.115E-01 0.709E-02
-.212E+03 -.565E+02 -.195E+03 0.233E+03 0.826E+02 0.220E+03 -.209E+02 -.261E+02 -.251E+02 0.153E-02 0.258E-03 0.183E-02
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.132E+02 -.676E-03 -.225E-02 -.477E-02
-.112E+03 -.668E+02 0.193E+03 0.156E+03 0.922E+02 -.213E+03 -.441E+02 -.254E+02 0.196E+02 0.228E-02 0.336E-02 -.652E-02
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.655E+01 0.506E+02 0.188E+02 -.925E+01 0.554E-02 0.810E-03 0.495E-03
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.158E+02 0.144E-02 -.900E-03 0.955E-02
0.112E+03 -.967E+02 -.955E+02 -.121E+03 0.124E+03 0.129E+03 0.834E+01 -.276E+02 -.331E+02 -.581E-02 -.962E-03 0.444E-03
0.220E+03 0.544E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.255E+02 0.105E+02 -.454E+02 -.472E-02 -.475E-02 -.323E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 0.179E-02 0.924E-03 -.615E-03
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.612E-02 0.167E-02 -.361E-03
-.123E+02 0.815E+02 0.274E+03 0.195E+02 -.809E+02 -.330E+03 -.722E+01 -.643E+00 0.558E+02 0.107E-02 -.221E-02 -.356E-02
-.107E+02 -.424E+02 0.244E+01 0.109E+02 0.479E+02 -.472E+01 -.219E+00 -.555E+01 0.228E+01 -.103E-03 0.563E-04 0.112E-03
-.438E+01 0.566E+02 -.477E+02 0.385E+01 -.619E+02 0.501E+02 0.523E+00 0.535E+01 -.246E+01 0.722E-04 -.754E-04 -.409E-03
-.425E+02 -.143E+02 0.545E+02 0.459E+02 0.158E+02 -.590E+02 -.338E+01 -.147E+01 0.457E+01 0.351E-04 -.207E-03 -.107E-03
-.247E+02 -.426E+02 0.189E+02 0.285E+02 0.470E+02 -.184E+02 -.386E+01 -.439E+01 -.445E+00 -.126E-03 -.116E-03 0.312E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 0.589E-04 -.368E-03 -.104E-03
0.566E+02 0.469E+02 -.294E+01 -.606E+02 -.511E+02 0.239E+01 0.395E+01 0.425E+01 0.559E+00 0.299E-03 -.116E-03 -.243E-03
-.350E+02 0.260E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.433E+01 0.181E+01 -.394E-03 -.300E-03 0.758E-04
-.642E+02 -.483E+01 -.128E+01 0.700E+02 0.502E+01 0.183E+01 -.585E+01 -.183E+00 -.548E+00 -.476E-04 -.186E-03 -.103E-03
0.292E+02 -.353E+02 -.114E+02 -.325E+02 0.395E+02 0.137E+02 0.335E+01 -.423E+01 -.227E+01 -.701E-04 -.389E-03 -.130E-05
0.442E+02 0.733E+00 0.175E+02 -.500E+02 -.154E+01 -.176E+02 0.579E+01 0.807E+00 0.206E-01 -.132E-03 -.466E-03 0.183E-03
0.399E+02 -.230E+02 0.239E+01 -.441E+02 0.264E+02 -.494E+01 0.414E+01 -.336E+01 0.255E+01 -.334E-03 -.966E-04 0.285E-03
-.238E+02 0.314E+02 -.249E+02 0.281E+02 -.347E+02 0.274E+02 -.426E+01 0.330E+01 -.251E+01 0.341E-04 0.124E-03 -.323E-03
-.230E+01 0.381E+02 -.615E+02 0.241E+01 -.426E+02 0.655E+02 -.107E+00 0.450E+01 -.397E+01 -.105E-03 0.842E-04 0.527E-04
-.432E+02 0.233E+02 -.560E+02 0.473E+02 -.235E+02 0.601E+02 -.408E+01 0.256E+00 -.416E+01 -.348E-05 -.184E-03 0.106E-04
0.324E+02 -.253E+02 0.334E+02 -.327E+02 0.300E+02 -.371E+02 0.259E+00 -.470E+01 0.370E+01 -.623E-03 0.660E-04 0.303E-03
0.408E+02 -.274E+02 0.351E+02 -.451E+02 0.280E+02 -.390E+02 0.438E+01 -.596E+00 0.393E+01 -.682E-03 0.205E-03 0.658E-03
-.562E+02 0.222E+01 0.158E+02 0.606E+02 -.360E+01 -.195E+02 -.432E+01 0.138E+01 0.371E+01 0.138E-03 0.664E-04 -.477E-03
-.713E+02 -.913E+01 -.118E+02 0.769E+02 0.932E+01 0.135E+02 -.562E+01 -.198E+00 -.165E+01 -.146E-04 0.272E-03 -.194E-05
0.456E+02 -.287E+02 -.236E+02 -.499E+02 0.303E+02 0.272E+02 0.432E+01 -.157E+01 -.358E+01 0.194E-03 -.116E-03 0.601E-04
0.753E+02 -.226E+01 0.940E+01 -.809E+02 0.189E+01 -.111E+02 0.560E+01 0.371E+00 0.166E+01 -.187E-04 -.302E-03 -.105E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.470E+01 -.360E+01 0.260E+00 -.270E-03 0.485E-04 -.919E-04
0.488E+02 0.326E+02 -.590E+01 -.535E+02 -.362E+02 0.612E+01 0.470E+01 0.359E+01 -.224E+00 0.167E-03 0.304E-05 0.901E-04
0.658E+02 0.178E+02 0.129E+02 -.700E+02 -.200E+02 -.166E+02 0.415E+01 0.219E+01 0.376E+01 0.172E-03 -.265E-03 -.122E-04
0.656E+02 0.127E+02 -.849E+01 -.712E+02 -.129E+02 0.100E+02 0.557E+01 0.255E+00 -.153E+01 0.259E-04 -.167E-03 0.529E-03
-.623E+02 -.321E+02 -.497E+02 0.663E+02 0.338E+02 0.536E+02 -.401E+01 -.167E+01 -.386E+01 0.346E-03 -.211E-04 -.529E-05
-.713E+02 -.839E+01 -.316E+02 0.771E+02 0.814E+01 0.303E+02 -.577E+01 0.248E+00 0.130E+01 0.149E-03 0.141E-04 -.188E-03
0.117E+02 -.703E+01 0.424E+02 -.110E+02 0.733E+01 -.483E+02 -.750E+00 -.303E+00 0.589E+01 0.418E-03 0.113E-03 0.880E-04
0.486E+02 -.339E+02 0.472E+02 -.524E+02 0.367E+02 -.506E+02 0.386E+01 -.281E+01 0.331E+01 0.122E-03 0.121E-03 -.291E-03
-.182E+01 0.147E+02 -.596E+02 0.136E+01 -.145E+02 0.653E+02 0.468E+00 -.215E+00 -.568E+01 0.161E-03 -.154E-03 -.211E-04
-.376E+02 0.288E+02 -.384E+02 0.415E+02 -.315E+02 0.416E+02 -.399E+01 0.265E+01 -.319E+01 -.710E-05 0.649E-04 0.235E-03
-.405E+02 -.254E+02 -.973E+01 0.452E+02 0.290E+02 0.984E+01 -.473E+01 -.360E+01 -.100E+00 0.106E-03 -.148E-03 -.263E-04
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.123E+00 -.436E-04 0.121E-03 0.119E-03
0.414E+02 0.313E+02 0.387E+02 -.446E+02 -.358E+02 -.412E+02 0.321E+01 0.447E+01 0.244E+01 0.248E-03 -.499E-04 0.353E-03
0.479E+02 0.297E+02 0.115E+02 -.538E+02 -.298E+02 -.123E+02 0.588E+01 0.573E-01 0.844E+00 0.190E-04 0.380E-03 0.205E-03
-.455E+02 -.334E+02 -.478E+02 0.483E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.279E+01 0.432E-04 -.301E-03 -.200E-03
-.680E+02 -.703E+01 -.524E+02 0.738E+02 0.638E+01 0.540E+02 -.576E+01 0.636E+00 -.155E+01 -.950E-04 0.235E-03 0.112E-03
0.606E+01 -.262E+02 -.577E+02 -.775E+01 0.279E+02 0.628E+02 0.169E+01 -.166E+01 -.517E+01 -.167E-04 -.114E-03 -.884E-04
0.734E+02 0.115E+02 -.118E+00 -.791E+02 -.123E+02 0.126E+01 0.572E+01 0.793E+00 -.115E+01 -.139E-03 -.798E-04 -.340E-04
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.705E+02 -.151E+01 -.250E+01 0.514E+01 -.292E-03 0.233E-03 -.316E-04
-.415E+02 -.184E+02 0.145E+02 0.472E+02 0.195E+02 -.155E+02 -.576E+01 -.110E+01 0.998E+00 -.524E-04 0.413E-03 0.558E-03
-.408E+02 0.216E+02 0.634E+02 0.431E+02 -.229E+02 -.686E+02 -.233E+01 0.134E+01 0.525E+01 0.173E-03 0.108E-03 0.491E-04
0.244E+02 -.179E+02 -.570E+02 -.269E+02 0.192E+02 0.622E+02 0.242E+01 -.137E+01 -.522E+01 -.116E-03 0.109E-03 0.279E-04
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.572E-01 0.504E+01 0.299E+01 -.217E-04 0.173E-04 -.391E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.352E+01 0.639E+00 0.463E+01 -.883E-04 -.229E-03 -.127E-03
-.226E+00 -.462E+02 -.371E+02 0.120E+00 0.513E+02 0.401E+02 0.111E+00 -.507E+01 -.293E+01 -.124E-03 0.115E-03 0.867E-04
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.506E+00 -.477E+01 0.100E-03 0.769E-04 0.362E-04
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.173E+02 0.500E+02 0.206E+01 -.136E+01 -.535E+01 -.594E-03 0.360E-04 -.201E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.482E+01 -.310E+01 -.454E+00 -.232E-03 0.184E-06 -.482E-03
-.143E+02 0.258E+02 0.250E+02 0.165E+02 -.273E+02 -.301E+02 -.220E+01 0.149E+01 0.508E+01 0.317E-05 0.202E-03 -.165E-04
-.401E+02 0.357E+02 0.210E+02 0.450E+02 -.386E+02 -.215E+02 -.495E+01 0.290E+01 0.491E+00 0.317E-04 0.705E-04 0.928E-04
0.560E+02 0.258E+01 0.316E+02 -.616E+02 -.444E+01 -.360E+02 0.557E+01 0.185E+01 0.433E+01 0.120E-03 0.378E-03 -.149E-03
0.990E+01 -.184E+02 0.176E+02 -.128E+02 0.202E+02 -.225E+02 0.292E+01 -.182E+01 0.484E+01 0.202E-03 -.864E-04 0.369E-04
-----------------------------------------------------------------------------------------------
0.893E+01 0.511E+01 0.607E+02 0.444E-12 0.158E-11 0.540E-12 -.898E+01 -.514E+01 -.607E+02 0.196E-01 0.985E-02 0.289E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67054 5.99005 11.87796 0.009806 0.003846 0.004781
0.30062 6.68707 12.47397 0.001560 -0.011794 0.004937
0.38901 7.96054 11.89407 0.004301 0.002170 -0.003878
12.84749 8.07613 10.86366 -0.000060 0.003857 -0.003040
1.31445 8.90320 12.32640 0.000163 -0.005400 -0.002970
2.12835 8.48701 13.37309 -0.000621 -0.001135 -0.001216
2.05341 7.20437 0.46418 0.004106 -0.002783 0.008557
1.14339 6.25243 0.02087 -0.001136 0.006878 -0.003057
2.90518 7.17410 1.68059 0.003146 0.002880 0.003342
3.02357 9.31740 0.74217 0.005757 -0.000839 0.006741
3.67153 9.06984 3.10830 -0.004790 -0.003584 0.003365
4.61031 10.08973 3.24770 0.001320 -0.003306 -0.004458
4.70088 10.80180 4.44490 0.005496 0.006415 -0.001248
3.84523 10.47393 5.49451 0.000408 0.006021 0.004828
2.91227 9.43724 5.36346 -0.007933 -0.000084 0.007206
2.82505 8.73607 4.17481 -0.004197 -0.003613 0.001463
4.49118 12.27661 7.01531 -0.002171 -0.002283 -0.004612
5.87947 12.37734 7.04956 -0.001532 -0.000502 0.000795
6.46242 0.03361 7.62677 0.002495 0.001448 0.001062
5.65324 1.04174 8.15342 -0.008744 0.008128 0.001745
4.26059 0.94802 8.07597 -0.006942 -0.006808 -0.003518
3.68485 13.29888 7.50325 -0.000821 0.004268 0.003054
7.21245 2.06518 9.84611 0.001014 0.003333 0.008673
7.33288 3.43460 10.41790 -0.001715 -0.002796 -0.002492
6.37270 4.24965 9.80986 0.015875 -0.003269 0.011290
5.68042 3.45291 8.77445 0.006709 -0.005520 0.004729
6.17380 5.58151 10.16076 0.001226 0.004923 -0.001697
7.05226 6.06334 11.12317 0.001567 -0.002801 0.000718
8.03067 5.25508 11.70798 -0.006259 -0.000484 -0.002164
8.19602 3.90969 11.39929 -0.000651 -0.000824 0.001407
8.88881 6.10724 12.55839 -0.005509 -0.004932 -0.008619
7.25088 7.45669 11.60468 0.002604 -0.012439 -0.009506
9.31466 8.56464 12.54756 0.009698 0.005671 0.005179
10.31611 8.50398 0.05214 -0.004107 -0.006092 -0.000602
11.30902 9.47355 0.08336 0.007187 0.001124 0.000275
11.28301 10.52759 12.64477 0.008505 0.013344 -0.001798
10.24878 10.63465 11.71543 0.005637 -0.004306 -0.004490
9.26613 9.65156 11.65977 0.000443 0.000566 -0.010305
12.64207 11.96765 0.42330 -0.004889 -0.002445 -0.000067
0.44365 12.09822 0.79802 0.007726 -0.001718 -0.012523
0.76462 12.49762 2.10119 0.005595 -0.003258 -0.008899
13.27344 12.79906 2.99419 0.000797 0.002105 0.018738
11.93925 12.77608 2.56512 -0.003109 -0.003161 -0.016821
11.61831 12.34657 1.29367 -0.000137 0.006026 -0.001537
12.61781 12.31957 5.28849 0.001877 0.003508 -0.001311
12.67773 13.03080 6.57079 0.008463 0.001030 -0.015998
0.19767 0.47595 6.50597 -0.016516 -0.013427 0.007479
0.67839 0.52863 5.08041 -0.006793 -0.003595 0.004640
0.61875 1.16390 7.64131 0.005324 0.004526 -0.000620
13.38666 0.96152 8.79072 -0.005550 0.000606 -0.009078
12.22098 0.20073 8.76549 -0.001370 0.004423 0.003238
11.85366 12.89120 7.67555 -0.005421 0.006484 0.005902
11.52269 0.31061 10.05839 -0.009045 0.005644 0.011712
0.04789 1.48999 10.20449 -0.022548 -0.013196 0.006899
11.98486 1.47661 12.21842 0.017157 -0.004225 -0.015866
10.63435 1.48897 12.61248 -0.028333 0.004099 0.015319
10.26354 1.93521 0.40951 -0.019780 -0.006489 -0.008794
11.23097 2.40226 1.30038 -0.008727 -0.005592 -0.017039
12.57752 2.36663 0.93069 0.008487 -0.001114 0.003939
12.95633 1.89571 13.14706 -0.006469 0.003071 0.008516
9.82941 3.39219 3.06020 0.002485 -0.005419 -0.003034
8.87756 4.03361 2.26029 -0.000048 0.001772 -0.000997
7.80991 4.71268 2.85376 -0.012207 0.007235 0.017340
7.68218 4.75538 4.24071 0.006025 -0.011388 -0.005185
8.62870 4.09540 5.03754 0.000640 0.000558 0.006652
9.69090 3.41372 4.45652 0.002634 0.001613 -0.004889
5.44445 5.37612 5.40480 -0.016180 -0.008242 0.003308
5.16394 6.51623 6.35288 0.001236 0.006911 -0.002189
6.27311 7.37101 6.34782 -0.017652 -0.002969 -0.000059
7.22209 6.88306 5.32374 0.007584 0.016044 0.005751
6.41403 8.45255 7.21445 0.003058 -0.008221 -0.010923
5.34060 8.66013 8.06879 -0.007751 -0.005275 0.001674
4.18695 7.87400 8.02543 0.012608 0.000819 0.000576
4.06685 6.76926 7.17827 0.002364 -0.000965 -0.005421
3.18207 8.49696 8.93501 0.007107 0.008460 -0.002991
5.13898 9.75974 9.04246 -0.019750 0.003599 0.007013
3.07302 10.78922 10.00889 0.011375 -0.015202 -0.002843
1.70909 10.94019 9.73745 -0.009266 0.005983 -0.001420
1.03527 12.10673 10.08970 -0.011604 0.002688 0.002169
1.73453 13.18815 10.63350 -0.002495 -0.000060 -0.002243
3.06561 12.99509 11.01866 -0.008235 0.006781 0.003845
3.72811 11.80093 10.73314 -0.003987 0.002011 0.003033
1.49969 3.63766 10.04774 -0.012933 -0.009055 -0.029355
0.09698 3.06494 10.20451 0.016117 0.004709 0.021807
12.63712 3.59318 9.21917 -0.015455 0.007189 -0.007687
13.03290 4.30888 8.14042 -0.000934 0.005608 -0.005018
0.90361 4.53082 7.85986 0.027701 -0.004103 -0.003133
1.86287 4.18136 8.74797 -0.008849 0.013307 -0.023697
11.14410 5.87602 7.93344 0.001569 -0.005830 0.002890
10.92840 6.99922 7.01637 -0.001616 0.002904 -0.006511
11.57217 6.71525 5.80303 -0.004114 0.004340 0.000124
12.36453 5.47316 5.98983 -0.000175 0.001660 0.002290
11.44148 7.53997 4.68787 -0.002150 0.001947 0.003352
10.67910 8.68401 4.90325 -0.000286 0.007176 0.002130
10.15443 9.01385 6.15511 0.007282 -0.002774 -0.001433
10.23724 8.17772 7.25640 0.002064 0.003995 -0.002755
9.37404 10.26038 6.03126 0.002764 -0.000939 0.003333
10.14700 9.66995 3.92533 0.002248 -0.005158 -0.004205
8.65739 11.69550 4.14941 -0.001656 -0.001656 0.001003
7.86081 11.58116 3.00575 0.007262 -0.003355 0.009259
7.06557 12.65085 2.59383 -0.001359 0.002717 0.000830
7.06866 0.36789 3.33952 0.002089 0.003277 -0.003651
7.90938 0.49569 4.45069 -0.000791 0.002860 0.000451
8.70405 12.90714 4.85127 0.003390 -0.003367 0.003576
5.61547 1.72459 1.94570 0.004921 0.001311 0.005426
4.42722 2.45226 2.05559 0.001377 0.004440 -0.001478
3.78084 2.86430 0.89317 -0.002066 0.003094 -0.000480
4.30042 2.54448 13.10564 -0.001762 -0.000485 -0.000300
5.48569 1.81392 13.02034 -0.002242 -0.001894 0.001639
6.16320 1.41069 0.70005 -0.006143 0.002731 -0.013954
12.13089 6.88303 10.96208 -0.003164 -0.004033 -0.000834
3.40632 8.49256 1.83579 0.001789 -0.006632 0.002296
6.21370 2.15235 8.84047 0.008105 -0.000440 0.007359
8.45421 7.44524 12.35498 -0.002031 0.009259 0.000561
13.45346 13.01311 4.39330 0.008265 0.005247 0.001118
12.34626 1.05468 10.90388 0.017854 0.002539 -0.025768
6.75693 5.63123 4.90031 -0.004847 0.008995 -0.004385
3.77980 9.66614 9.47361 0.014392 0.004092 0.000036
12.11358 5.04279 7.33799 -0.005068 -0.006096 0.010329
9.35381 10.57787 4.66923 0.000665 -0.003315 0.003583
3.80890 11.10302 6.71421 0.005752 0.012835 0.007800
12.24577 4.86855 12.12473 -0.004701 -0.009084 -0.003527
12.60844 8.98084 10.07605 -0.006637 -0.008344 -0.002792
3.10488 6.24466 2.44772 -0.002342 0.006559 0.000552
3.32991 10.49078 0.60121 -0.000154 -0.000637 0.001083
12.31517 11.46965 12.63906 0.002832 0.002136 0.010663
7.79737 1.05064 10.18415 -0.002690 -0.000950 0.001761
4.81950 3.82979 7.99098 0.001740 -0.000035 -0.009548
9.80851 5.74343 13.27372 0.001892 0.006361 0.001874
6.54172 8.42879 11.39280 -0.000014 0.009231 -0.008100
10.97892 2.78079 2.61113 -0.002699 0.003140 0.015638
11.99978 11.29169 5.04559 -0.004549 -0.003655 -0.000024
1.50955 1.26274 4.57826 0.006314 -0.004887 -0.001409
10.41030 13.32259 10.30512 0.000333 -0.003911 -0.004691
2.26823 3.70320 11.01327 0.014389 -0.008266 0.014630
1.22933 1.00422 10.84566 0.017119 -0.010578 0.002252
4.74737 4.42667 5.11278 0.003633 0.005834 0.003907
8.22048 7.44294 4.89122 -0.021152 -0.015965 0.003166
2.04450 8.09364 9.14743 -0.009442 -0.003295 0.001561
5.94927 10.60061 9.38518 -0.000874 0.002851 -0.005698
6.23938 1.43864 3.14717 0.007418 0.001940 0.000621
10.59585 5.67021 9.01500 -0.002303 -0.006687 -0.000530
13.11368 4.91147 5.21021 -0.003485 -0.005098 0.002546
8.81422 10.87555 6.93551 -0.002130 -0.003801 0.000906
10.29284 9.69294 2.71792 -0.003374 -0.001500 0.012711
1.35649 9.91018 11.91730 0.002408 0.000135 -0.002842
1.04831 5.26664 0.47649 -0.001667 -0.003981 0.006088
5.24575 10.35560 2.40567 0.007337 0.004822 0.002741
5.41586 11.61675 4.53867 0.003190 0.010852 0.003982
2.23571 9.22143 6.19097 -0.001574 0.009432 -0.001138
2.08057 7.94798 4.06084 0.005481 0.011106 0.002880
6.52173 11.57126 6.70284 0.011096 -0.006157 -0.002927
7.54595 0.08711 7.71693 0.004875 0.003407 0.002492
3.63701 1.72945 8.50332 -0.004554 0.005483 0.003494
2.60694 13.15810 7.49572 0.001264 0.000834 -0.001184
5.41332 6.20241 9.68998 -0.000111 0.003250 -0.003759
8.97349 3.29968 11.85974 -0.004575 0.000841 -0.001306
10.33380 7.69324 0.77229 0.006531 0.005594 0.006357
12.08302 9.42595 0.84775 0.001999 0.006676 0.001467
10.20828 11.48450 11.03700 0.005221 0.000978 -0.007899
8.46472 9.74253 10.92725 0.009557 -0.004417 -0.001659
1.23905 11.83826 0.09971 0.009668 -0.000611 0.006443
1.80783 12.53209 2.41624 0.003641 -0.004094 0.010403
11.14280 13.07105 3.24711 -0.009015 0.002636 0.009163
10.57847 12.27893 0.97741 -0.000349 0.000779 -0.000011
1.48454 1.82370 7.61037 0.004258 0.001168 0.004606
10.98726 12.22819 7.70611 -0.000984 -0.005113 -0.003941
9.87083 1.11279 11.93421 -0.005533 0.003761 -0.002799
9.21414 1.89282 0.70101 0.008531 0.004827 -0.004170
13.33252 2.68374 1.65167 0.010322 0.002209 -0.001797
0.47787 1.85551 12.89906 0.000327 -0.000971 -0.009261
9.00620 4.07133 1.18228 -0.001027 -0.001623 -0.015578
7.09014 5.24500 2.23030 -0.001420 0.002388 -0.005101
8.53883 4.14035 6.12552 0.002842 0.003872 -0.005145
10.44211 2.91166 5.06831 -0.001830 -0.000118 -0.003823
7.28763 9.10406 7.22457 -0.000256 0.005068 0.005990
3.17239 6.15054 7.15698 -0.003500 -0.003459 -0.001007
1.13807 10.13712 9.27985 -0.016563 -0.009243 -0.009162
13.50395 12.12579 9.92743 0.000224 0.003534 0.001069
3.59029 0.32862 11.53527 0.009049 -0.004429 0.000178
4.76842 11.68756 11.02572 -0.001705 -0.010711 -0.005051
13.30633 3.36661 11.21489 0.004127 0.000966 -0.003774
11.58029 3.42801 9.42654 0.013154 0.000565 -0.000903
1.17406 5.01143 6.91901 0.001319 -0.005865 0.004891
2.91574 4.39469 8.56578 -0.007689 -0.005526 -0.003636
11.87513 7.29218 3.71840 -0.002353 -0.000957 0.001320
9.78443 8.42066 8.21778 -0.000539 -0.001189 0.009933
7.83874 10.64174 2.45418 -0.002772 -0.004649 -0.002823
6.41027 12.53400 1.73200 -0.000720 0.002503 -0.000320
7.89490 1.43360 5.00206 0.004383 0.000347 0.004186
9.33559 13.00356 5.73224 0.001005 -0.003792 0.001980
4.04403 2.70015 3.04638 -0.000408 0.004842 0.003562
2.86294 3.44858 0.97471 -0.001941 -0.000248 0.002646
5.90200 1.54003 12.05057 -0.005945 -0.005687 0.001789
7.10160 0.86351 0.61879 -0.004247 -0.001543 -0.000352
11.34862 6.62955 10.35024 -0.006376 -0.003399 -0.001956
3.77714 2.86899 12.20768 0.002239 -0.002860 0.010092
-----------------------------------------------------------------------------------
total drift: -0.026953 -0.028119 0.044112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6143890585 eV
energy without entropy= -1428.6629568297 energy(sigma->0) = -1428.63057832
d Force = 0.2075824E-03[ 0.187E-03, 0.228E-03] d Energy = 0.2135852E-03-0.600E-05
d Force =-0.5358845E+00[-0.536E+00,-0.536E+00] d Ewald =-0.5358851E+00 0.679E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000214 1 .order -0.000208 -0.000228 -0.000187
(g-gl).g = 0.184E-02 g.g = 0.194E-02 gl.gl = 0.120E-02
g(Force) = 0.194E-02 g(Stress)= 0.000E+00 ortho =-0.123E-03
gamma = 1.53942
trial = 0.12975
opt step = 0.51902 (harmonic = 0.73496) maximal distance =0.00210611
next E = -1428.614820 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1220517E-03 (-0.2627514E-01)
number of electron 691.9999988 magnetization
augmentation part 29.5084187 magnetization
free energy = -0.142861427046E+04 energy without entropy= -0.142866279119E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4457518E-03 (-0.5544379E-03)
number of electron 691.9999988 magnetization
augmentation part 29.5083105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
0.9692
free energy = -0.142861471621E+04 energy without entropy= -0.142866323617E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.3001186E-04 (-0.1313826E-04)
number of electron 691.9999988 magnetization
augmentation part 29.5083371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
0.9906 2.0237
free energy = -0.142861468620E+04 energy without entropy= -0.142866321458E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1161694E-05 (-0.6685288E-05)
number of electron 691.9999988 magnetization
augmentation part 29.5083371 magnetization
free energy = -0.142861468736E+04 energy without entropy= -0.142866316281E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1513 2 -55.2412 3 -55.2579 4 -57.1728 5 -55.1037
6 -55.3078 7 -55.3243 8 -55.2084 9 -57.2456 10 -57.2661
11 -55.3576 12 -54.4426 13 -54.3248 14 -55.8764 15 -54.3780
16 -54.4942 17 -55.6883 18 -54.2673 19 -54.3647 20 -55.4126
21 -54.4169 22 -54.2574 23 -57.4308 24 -55.5417 25 -55.5393
26 -57.4779 27 -55.4421 28 -55.5471 29 -55.5135 30 -55.3632
31 -57.4099 32 -57.4555 33 -55.3290 34 -54.1326 35 -54.0858
36 -55.4446 37 -53.8951 38 -54.1572 39 -55.5865 40 -54.1536
41 -54.3219 42 -55.2711 43 -54.2810 44 -54.1386 45 -57.3170
46 -55.3451 47 -55.4271 48 -57.3144 49 -55.2954 50 -55.4977
51 -55.2667 52 -55.2140 53 -56.9538 54 -57.5100 55 -55.3874
56 -54.2145 57 -54.3054 58 -55.7151 59 -54.1897 60 -54.2891
61 -55.9984 62 -54.4030 63 -54.5790 64 -55.4222 65 -54.6835
66 -54.5271 67 -57.2366 68 -55.4059 69 -55.4046 70 -57.2976
71 -55.2441 72 -55.3496 73 -55.3985 74 -55.3289 75 -57.3387
76 -57.1858 77 -55.3283 78 -54.1856 79 -54.2408 80 -55.7667
81 -54.1520 82 -54.2058 83 -56.4602 84 -55.0457 85 -55.0406
86 -56.0544 87 -55.1920 88 -54.6306 89 -57.8783 90 -55.6080
91 -55.6157 92 -57.7300 93 -55.4237 94 -55.4501 95 -55.4320
96 -55.4092 97 -57.3559 98 -57.3019 99 -55.4558 100 -54.5542
101 -54.4417 102 -55.8724 103 -54.3235 104 -54.5319 105 -55.4731
106 -53.8001 107 -53.8625 108 -53.6682 109 -53.9945 110 -54.0594
111 -70.2740 112 -70.6213 113 -70.9170 114 -70.8798 115 -70.6997
116 -70.5730 117 -70.6128 118 -70.7061 119 -71.1974 120 -70.8032
121 -77.2686 122 -75.8419 123 -75.8188 124 -75.9471 125 -76.0032
126 -76.8702 127 -76.1046 128 -76.1974 129 -76.1508 130 -76.1593
131 -77.3169 132 -76.0942 133 -75.9492 134 -75.5341 135 -75.7621
136 -77.2019 137 -75.8676 138 -76.0347 139 -76.0203 140 -75.8957
141 -77.1396 142 -76.6995 143 -76.4530 144 -76.0691 145 -75.9931
146 -37.9669 147 -38.1150 148 -37.6303 149 -37.6415 150 -37.7605
151 -37.7694 152 -37.4928 153 -37.5125 154 -37.7525 155 -37.6570
156 -38.4157 157 -38.2217 158 -37.2945 159 -37.4235 160 -36.9706
161 -37.2933 162 -37.3508 163 -37.4343 164 -37.5893 165 -37.4506
166 -38.2985 167 -38.1279 168 -37.2527 169 -37.7295 170 -37.4242
171 -37.4469 172 -37.6376 173 -37.7410 174 -38.0434 175 -37.8757
176 -38.1785 177 -38.2696 178 -37.2870 179 -37.6888 180 -37.3840
181 -37.2140 182 -37.8856 183 -38.1222 184 -38.1903 185 -37.7432
186 -38.3358 187 -38.3746 188 -37.7136 189 -37.7548 190 -37.6077
191 -37.8225 192 -36.8987 193 -37.0502 194 -37.3459 195 -37.5863
196 -39.8508 197 -36.8275
E-fermi : -0.4002 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9916 2.00000
2 -22.6769 2.00000
3 -22.6617 2.00000
4 -22.6278 2.00000
5 -22.6268 2.00000
6 -22.5795 2.00000
7 -22.5657 2.00000
8 -22.5352 2.00000
9 -22.4699 2.00000
10 -22.4450 2.00000
11 -22.4102 2.00000
12 -22.3990 2.00000
13 -22.3555 2.00000
14 -22.2889 2.00000
15 -22.2250 2.00000
16 -22.1059 2.00000
17 -22.0899 2.00000
18 -21.9803 2.00000
19 -21.9337 2.00000
20 -21.8950 2.00000
21 -21.8882 2.00000
22 -21.8753 2.00000
23 -21.7961 2.00000
24 -21.7408 2.00000
25 -21.4973 2.00000
26 -20.2761 2.00000
27 -19.9546 2.00000
28 -19.8940 2.00000
29 -19.8736 2.00000
30 -19.7711 2.00000
31 -19.7341 2.00000
32 -19.7303 2.00000
33 -19.7037 2.00000
34 -19.6561 2.00000
35 -19.3865 2.00000
36 -18.1655 2.00000
37 -18.1066 2.00000
38 -17.9765 2.00000
39 -17.9374 2.00000
40 -17.7558 2.00000
41 -17.2833 2.00000
42 -17.1380 2.00000
43 -17.1191 2.00000
44 -16.9786 2.00000
45 -16.9068 2.00000
46 -16.8484 2.00000
47 -16.7713 2.00000
48 -16.6930 2.00000
49 -16.5950 2.00000
50 -16.4052 2.00000
51 -16.0234 2.00000
52 -15.9585 2.00000
53 -15.8658 2.00000
54 -15.7570 2.00000
55 -15.6248 2.00000
56 -15.3636 2.00000
57 -15.2755 2.00000
58 -15.2553 2.00000
59 -15.0725 2.00000
60 -15.0117 2.00000
61 -14.9922 2.00000
62 -14.7844 2.00000
63 -14.7537 2.00000
64 -14.7267 2.00000
65 -14.4260 2.00000
66 -14.3389 2.00000
67 -14.2981 2.00000
68 -14.2233 2.00000
69 -14.2009 2.00000
70 -14.1782 2.00000
71 -14.0882 2.00000
72 -14.0318 2.00000
73 -13.9912 2.00000
74 -13.9763 2.00000
75 -13.9315 2.00000
76 -13.8738 2.00000
77 -13.7161 2.00000
78 -13.6475 2.00000
79 -13.4951 2.00000
80 -13.3886 2.00000
81 -13.0445 2.00000
82 -12.9233 2.00000
83 -12.8855 2.00000
84 -12.7893 2.00000
85 -12.6650 2.00000
86 -12.5686 2.00000
87 -12.5540 2.00000
88 -12.5061 2.00000
89 -12.4499 2.00000
90 -12.2897 2.00000
91 -12.1720 2.00000
92 -12.0011 2.00000
93 -11.9713 2.00000
94 -11.7452 2.00000
95 -11.7069 2.00000
96 -11.6248 2.00000
97 -11.4644 2.00000
98 -11.4523 2.00000
99 -11.3247 2.00000
100 -11.2131 2.00000
101 -11.1709 2.00000
102 -11.0749 2.00000
103 -11.0446 2.00000
104 -10.9984 2.00000
105 -10.9770 2.00000
106 -10.9013 2.00000
107 -10.8389 2.00000
108 -10.6903 2.00000
109 -10.6522 2.00000
110 -10.5739 2.00000
111 -10.5493 2.00000
112 -10.5312 2.00000
113 -10.4238 2.00000
114 -10.3801 2.00000
115 -10.3390 2.00000
116 -10.2715 2.00000
117 -10.2678 2.00000
118 -10.2049 2.00000
119 -10.1860 2.00000
120 -10.1069 2.00000
121 -10.0563 2.00000
122 -10.0065 2.00000
123 -9.9218 2.00000
124 -9.8009 2.00000
125 -9.7154 2.00000
126 -9.5732 2.00000
127 -9.4740 2.00000
128 -9.4206 2.00000
129 -9.3317 2.00000
130 -9.2217 2.00000
131 -9.1779 2.00000
132 -9.1182 2.00000
133 -9.0992 2.00000
134 -9.0439 2.00000
135 -8.9516 2.00000
136 -8.8614 2.00000
137 -8.8189 2.00000
138 -8.8036 2.00000
139 -8.7897 2.00000
140 -8.7069 2.00000
141 -8.6970 2.00000
142 -8.4690 2.00000
143 -8.4056 2.00000
144 -8.3523 2.00000
145 -8.2846 2.00000
146 -8.1408 2.00000
147 -8.1063 2.00000
148 -8.0822 2.00000
149 -8.0124 2.00000
150 -7.9051 2.00000
151 -7.8625 2.00000
152 -7.8442 2.00000
153 -7.7987 2.00000
154 -7.7890 2.00000
155 -7.7135 2.00000
156 -7.6716 2.00000
157 -7.6268 2.00000
158 -7.5739 2.00000
159 -7.5271 2.00000
160 -7.4257 2.00000
161 -7.3907 2.00000
162 -7.3451 2.00000
163 -7.2986 2.00000
164 -7.2166 2.00000
165 -7.1959 2.00000
166 -7.1603 2.00000
167 -7.1404 2.00000
168 -7.1225 2.00000
169 -7.1169 2.00000
170 -7.1003 2.00000
171 -7.0545 2.00000
172 -7.0337 2.00000
173 -7.0227 2.00000
174 -7.0037 2.00000
175 -6.9640 2.00000
176 -6.9369 2.00000
177 -6.9137 2.00000
178 -6.8905 2.00000
179 -6.8559 2.00000
180 -6.8239 2.00000
181 -6.8140 2.00000
182 -6.7959 2.00000
183 -6.7483 2.00000
184 -6.7428 2.00000
185 -6.6916 2.00000
186 -6.6856 2.00000
187 -6.6594 2.00000
188 -6.6372 2.00000
189 -6.5900 2.00000
190 -6.5731 2.00000
191 -6.5254 2.00000
192 -6.4779 2.00000
193 -6.4601 2.00000
194 -6.4393 2.00000
195 -6.3992 2.00000
196 -6.3801 2.00000
197 -6.3782 2.00000
198 -6.3558 2.00000
199 -6.3363 2.00000
200 -6.2941 2.00000
201 -6.2695 2.00000
202 -6.2276 2.00000
203 -6.1968 2.00000
204 -6.1828 2.00000
205 -6.1468 2.00000
206 -6.1274 2.00000
207 -6.1064 2.00000
208 -6.0985 2.00000
209 -6.0526 2.00000
210 -6.0289 2.00000
211 -6.0059 2.00000
212 -5.9943 2.00000
213 -5.9519 2.00000
214 -5.9440 2.00000
215 -5.9200 2.00000
216 -5.9072 2.00000
217 -5.8911 2.00000
218 -5.8696 2.00000
219 -5.8527 2.00000
220 -5.8271 2.00000
221 -5.7997 2.00000
222 -5.7697 2.00000
223 -5.7565 2.00000
224 -5.7129 2.00000
225 -5.6937 2.00000
226 -5.6834 2.00000
227 -5.6394 2.00000
228 -5.6183 2.00000
229 -5.5778 2.00000
230 -5.5520 2.00000
231 -5.5334 2.00000
232 -5.5201 2.00000
233 -5.5173 2.00000
234 -5.4620 2.00000
235 -5.4515 2.00000
236 -5.4007 2.00000
237 -5.3793 2.00000
238 -5.3586 2.00000
239 -5.3308 2.00000
240 -5.3103 2.00000
241 -5.2859 2.00000
242 -5.2576 2.00000
243 -5.2402 2.00000
244 -5.2101 2.00000
245 -5.1907 2.00000
246 -5.1790 2.00000
247 -5.1201 2.00000
248 -5.1030 2.00000
249 -5.0944 2.00000
250 -5.0784 2.00000
251 -5.0580 2.00000
252 -5.0134 2.00000
253 -4.9811 2.00000
254 -4.9665 2.00000
255 -4.9408 2.00000
256 -4.9209 2.00000
257 -4.8527 2.00000
258 -4.8423 2.00000
259 -4.8194 2.00000
260 -4.7846 2.00000
261 -4.7709 2.00000
262 -4.7391 2.00000
263 -4.6950 2.00000
264 -4.6445 2.00000
265 -4.6310 2.00000
266 -4.5633 2.00000
267 -4.4926 2.00000
268 -4.4002 2.00000
269 -4.3424 2.00000
270 -4.3173 2.00000
271 -4.2951 2.00000
272 -4.1481 2.00000
273 -4.1456 2.00000
274 -4.1116 2.00000
275 -4.0814 2.00000
276 -3.9935 2.00000
277 -3.9924 2.00000
278 -3.8710 2.00000
279 -3.8156 2.00000
280 -3.7143 2.00000
281 -3.6085 2.00000
282 -3.5664 2.00000
283 -3.4525 2.00000
284 -3.4455 2.00000
285 -3.4256 2.00000
286 -3.4079 2.00000
287 -3.2717 2.00000
288 -3.1365 2.00000
289 -3.0662 2.00000
290 -2.9885 2.00000
291 -2.9348 2.00000
292 -2.9079 2.00000
293 -2.8739 2.00000
294 -2.8712 2.00000
295 -2.8497 2.00000
296 -2.8140 2.00000
297 -2.7848 2.00000
298 -2.7569 2.00000
299 -2.7443 2.00000
300 -2.6831 2.00000
301 -2.6386 2.00000
302 -2.6293 2.00000
303 -2.6013 2.00000
304 -2.5635 2.00000
305 -2.5169 2.00000
306 -2.4954 2.00000
307 -2.4759 2.00000
308 -2.3927 2.00000
309 -2.3805 2.00000
310 -2.3748 2.00000
311 -2.3583 2.00000
312 -2.3223 2.00000
313 -2.3031 2.00000
314 -2.2947 2.00000
315 -2.2379 2.00000
316 -2.2229 2.00000
317 -2.1923 2.00000
318 -2.0795 2.00000
319 -1.9927 2.00000
320 -1.9407 2.00000
321 -1.8969 2.00000
322 -1.8648 2.00000
323 -1.8509 2.00000
324 -1.8188 2.00000
325 -1.8076 2.00000
326 -1.7954 2.00000
327 -1.7789 2.00000
328 -1.7475 2.00000
329 -1.6902 2.00000
330 -1.6483 2.00000
331 -1.6430 2.00000
332 -1.5653 2.00000
333 -1.5546 2.00000
334 -1.5086 2.00000
335 -1.4995 2.00000
336 -1.4719 2.00000
337 -1.4566 2.00000
338 -1.4143 2.00000
339 -1.3930 2.00000
340 -1.3191 2.00000
341 -1.2112 2.00000
342 -0.9013 2.00226
343 -0.7288 2.04215
344 -0.6528 2.07048
345 -0.5584 1.97561
346 -0.5373 1.90950
347 0.4881 -0.00000
348 0.5869 -0.00000
349 0.7847 -0.00000
350 0.8420 -0.00000
351 1.0222 -0.00000
352 1.1507 -0.00000
353 1.6046 -0.00000
354 1.6203 -0.00000
355 1.7697 -0.00000
356 1.7948 -0.00000
357 1.8450 -0.00000
358 1.9096 -0.00000
359 1.9265 -0.00000
360 2.1121 -0.00000
361 2.1736 -0.00000
362 2.6830 -0.00000
363 2.9177 -0.00000
364 3.0152 -0.00000
365 3.0254 -0.00000
366 3.0794 -0.00000
367 3.1675 -0.00000
368 3.1914 -0.00000
369 3.2257 -0.00000
370 3.3034 -0.00000
371 3.3153 -0.00000
372 3.3563 -0.00000
373 3.3815 -0.00000
374 3.4759 -0.00000
375 3.5439 -0.00000
376 3.5485 -0.00000
377 3.5866 -0.00000
378 3.6114 -0.00000
379 3.6869 -0.00000
380 3.7772 -0.00000
381 3.8156 -0.00000
382 3.9908 -0.00000
383 4.0730 -0.00000
384 4.1675 -0.00000
385 4.3955 -0.00000
386 4.5654 -0.00000
387 4.6021 -0.00000
388 4.6299 -0.00000
389 4.6539 -0.00000
390 4.6691 -0.00000
391 4.7233 -0.00000
392 4.7600 -0.00000
393 4.7980 -0.00000
394 4.8206 -0.00000
395 4.8677 -0.00000
396 4.9356 0.00000
397 4.9566 0.00000
398 4.9831 0.00000
399 5.0060 0.00000
400 5.0271 0.00000
401 5.0404 0.00000
402 5.0876 0.00000
403 5.1036 0.00000
404 5.1345 0.00000
405 5.2188 0.00000
406 5.2415 0.00000
407 5.3645 0.00000
408 5.4125 0.00000
409 5.4604 0.00000
410 5.5275 0.00000
411 5.6005 0.00000
412 5.6610 0.00000
413 5.7013 0.00000
414 5.7972 0.00000
415 5.8734 0.00000
416 5.9391 0.00000
417 5.9832 0.00000
418 6.0787 0.00000
419 6.1458 0.00000
420 6.1687 0.00000
421 6.2105 0.00000
422 6.2744 0.00000
423 6.3230 0.00000
424 6.3562 0.00000
425 6.3627 0.00000
426 6.4277 0.00000
427 6.5093 0.00000
428 6.5588 0.00000
429 6.5914 0.00000
430 6.6680 0.00000
431 6.7003 0.00000
432 6.7154 0.00000
433 6.7284 0.00000
434 6.7753 0.00000
435 6.7903 0.00000
436 6.8495 0.00000
437 6.8801 0.00000
438 6.9125 0.00000
439 6.9317 0.00000
440 6.9957 0.00000
441 7.0000 0.00000
442 7.0317 0.00000
443 7.0760 0.00000
444 7.1321 0.00000
445 7.1415 0.00000
446 7.1746 0.00000
447 7.1928 0.00000
448 7.2226 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.450 -0.030 -0.313 -0.105 -0.003 -0.070
-4.356 2.231 0.285 0.052 0.240 0.067 0.003 0.046
-0.450 0.285 1.884 -0.201 0.247 0.204 -0.039 0.035
-0.030 0.052 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.313 0.240 0.247 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3732.01129 113.94011 -2963.39615 -197.70548 2266.48824 1118.98735
Hartree 6047.80105 9692.68972 6537.11036 -318.37294 1158.07494 204.46785
E(xc) -2772.37434 -2774.45389 -2772.17739 0.97763 5.80406 4.90120
Local -10944.18740-18530.26906-12262.55480 542.66096 -3352.96643 -1243.82874
n-local -1260.16649 -1258.61947 -1257.80450 -8.15079 0.01561 -5.25490
augment 137.08178 139.35676 140.82312 -0.36678 2.26733 0.25963
Kinetic 11608.28385 11705.00755 11662.96225 -16.84307 -81.13432 -75.05729
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7584514 -16.5339050 -19.2227274 2.1995426 -1.4505793 4.4751095
in kB -12.8861487 -10.7831506 -12.5367580 1.4345068 -0.9460448 2.9185955
external PRESSURE = -12.0686858 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.486E+02 -.128E+02 -.769E+02 0.521E+02 0.139E+02 0.792E+02 -.354E+01 -.113E+01 -.225E+01 -.168E-02 -.153E-02 -.384E-03
-.559E+02 0.707E+02 -.960E+02 0.564E+02 -.713E+02 0.966E+02 -.511E+00 0.657E+00 -.582E+00 0.229E-03 -.812E-03 -.419E-04
-.523E+02 -.252E+02 -.187E+02 0.529E+02 0.262E+02 0.185E+02 -.605E+00 -.106E+01 0.210E+00 0.700E-03 -.705E-03 -.164E-02
-.295E+02 -.323E+01 -.367E+01 0.331E+02 0.407E+01 0.631E+01 -.355E+01 -.837E+00 -.263E+01 0.798E-03 -.306E-02 -.583E-04
-.550E+02 -.761E+02 -.415E+01 0.552E+02 0.795E+02 0.248E+01 -.170E+00 -.339E+01 0.167E+01 0.143E-02 0.603E-03 -.160E-02
-.602E+02 -.768E+01 0.284E+01 0.597E+02 0.815E+01 -.398E+01 0.527E+00 -.476E+00 0.114E+01 0.930E-03 0.136E-03 -.996E-04
-.404E+02 0.110E+03 -.430E+02 0.400E+02 -.111E+03 0.427E+02 0.450E+00 0.108E+01 0.279E+00 0.853E-05 -.948E-03 0.103E-02
-.359E+02 0.149E+03 -.125E+03 0.357E+02 -.152E+03 0.126E+03 0.261E+00 0.293E+01 -.119E+01 0.104E-03 -.904E-03 0.752E-03
-.101E+02 0.702E+02 0.269E+02 0.758E+01 -.710E+02 -.303E+02 0.252E+01 0.804E+00 0.346E+01 -.734E-05 -.181E-02 0.282E-02
-.451E+02 0.227E+02 0.226E+02 0.422E+02 -.247E+02 -.255E+02 0.289E+01 0.194E+01 0.288E+01 0.885E-03 0.117E-02 0.738E-03
-.336E+02 0.229E+02 0.808E+01 0.349E+02 -.204E+02 -.252E+01 -.133E+01 -.252E+01 -.554E+01 0.294E-03 0.272E-03 -.773E-03
-.981E+02 -.435E+02 0.117E+03 0.996E+02 0.442E+02 -.118E+03 -.153E+01 -.691E+00 0.128E+01 0.893E-03 0.122E-02 -.121E-04
-.620E+02 -.900E+02 0.925E+02 0.639E+02 0.914E+02 -.931E+02 -.195E+01 -.145E+01 0.602E+00 0.978E-03 0.130E-02 -.596E-03
0.356E+02 -.359E+01 0.101E+03 -.357E+02 0.350E+00 -.108E+03 0.122E+00 0.324E+01 0.674E+01 0.161E-03 0.130E-02 -.624E-03
0.147E+03 0.607E+02 -.545E+01 -.148E+03 -.613E+02 0.650E+01 0.135E+01 0.605E+00 -.105E+01 -.108E-02 0.593E-03 0.296E-03
0.129E+03 0.997E+02 0.398E+01 -.131E+03 -.101E+03 -.397E+01 0.147E+01 0.906E+00 -.154E-01 -.765E-03 -.342E-04 -.427E-03
-.134E+02 -.724E+02 0.712E+02 0.170E+02 0.790E+02 -.695E+02 -.362E+01 -.655E+01 -.171E+01 -.866E-04 0.595E-03 -.109E-02
-.104E+03 0.100E+02 0.629E+02 0.106E+03 -.116E+02 -.632E+02 -.195E+01 0.161E+01 0.273E+00 0.298E-03 0.118E-03 -.120E-02
-.140E+03 -.166E+02 0.233E+02 0.143E+03 0.162E+02 -.236E+02 -.226E+01 0.413E+00 0.333E+00 -.654E-04 -.460E-03 -.707E-03
-.260E+02 -.222E+01 0.362E+02 0.235E+02 -.315E+01 -.393E+02 0.253E+01 0.537E+01 0.314E+01 -.885E-03 0.159E-03 0.232E-03
0.630E+02 -.841E+02 0.125E+02 -.644E+02 0.849E+02 -.117E+02 0.144E+01 -.845E+00 -.726E+00 -.483E-03 0.936E-04 -.293E-03
0.922E+02 -.606E+02 0.643E+02 -.942E+02 0.607E+02 -.643E+02 0.199E+01 -.621E-01 0.549E-01 -.111E-03 0.877E-03 -.365E-03
-.345E+02 -.163E+02 -.263E+02 0.354E+02 0.198E+02 0.287E+02 -.921E+00 -.353E+01 -.233E+01 -.260E-02 0.758E-03 -.197E-03
-.427E+02 0.292E+02 -.471E+02 0.437E+02 -.292E+02 0.480E+02 -.945E+00 -.404E-01 -.916E+00 -.156E-02 -.853E-05 -.210E-03
0.352E+02 -.470E+02 -.114E+02 -.357E+02 0.481E+02 0.118E+02 0.476E+00 -.110E+01 -.331E+00 0.842E-03 -.281E-03 0.118E-03
-.290E+02 -.312E+02 -.226E+02 0.306E+02 0.342E+02 0.256E+02 -.158E+01 -.296E+01 -.295E+01 0.853E-03 -.118E-02 0.504E-03
0.107E+03 -.650E+02 -.277E+01 -.109E+03 0.668E+02 0.150E+01 0.231E+01 -.179E+01 0.127E+01 0.149E-02 -.602E-03 -.123E-02
0.990E+02 -.195E+02 -.288E+02 -.999E+02 0.195E+02 0.280E+02 0.899E+00 0.855E-03 0.765E+00 0.101E-02 -.251E-03 -.231E-02
0.295E+02 0.531E+02 -.659E+02 -.291E+02 -.543E+02 0.658E+02 -.386E+00 0.125E+01 0.115E+00 0.303E-03 -.341E-03 -.114E-02
-.472E+02 0.840E+02 -.776E+02 0.496E+02 -.861E+02 0.793E+02 -.247E+01 0.215E+01 -.167E+01 -.120E-02 0.121E-03 -.324E-03
0.833E+02 0.261E+02 -.413E+02 -.853E+02 -.291E+02 0.388E+02 0.205E+01 0.298E+01 0.246E+01 0.197E-02 -.552E-03 -.431E-03
0.660E+02 0.174E+02 -.499E+02 -.673E+02 -.211E+02 0.482E+02 0.128E+01 0.372E+01 0.172E+01 0.149E-02 -.542E-03 -.313E-02
0.790E+02 -.561E+02 -.583E+02 -.748E+02 0.616E+02 0.592E+02 -.419E+01 -.548E+01 -.858E+00 0.110E-02 -.158E-02 -.158E-02
0.271E+02 0.596E+02 -.142E+03 -.267E+02 -.610E+02 0.145E+03 -.401E+00 0.133E+01 -.252E+01 0.353E-03 -.239E-02 -.272E-04
-.398E+02 0.545E+02 -.126E+03 0.409E+02 -.550E+02 0.127E+03 -.106E+01 0.476E+00 -.149E+01 0.442E-03 -.281E-02 0.613E-04
0.709E+02 0.121E+02 -.294E+01 -.763E+02 -.168E+02 0.270E+01 0.539E+01 0.469E+01 0.242E+00 0.236E-02 0.350E-03 -.300E-02
0.116E+03 -.869E+02 0.779E+02 -.117E+03 0.895E+02 -.800E+02 0.623E+00 -.260E+01 0.215E+01 -.928E-04 -.132E-02 -.438E-02
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.817E+02 -.682E+02 0.107E+01 -.968E+00 0.206E+01 0.698E-03 -.914E-03 -.378E-02
-.419E+02 -.883E+01 -.548E+02 0.436E+02 0.111E+02 0.612E+02 -.169E+01 -.223E+01 -.639E+01 0.999E-03 -.169E-02 -.370E-02
-.163E+03 0.315E+01 0.266E+01 0.165E+03 -.379E+01 -.380E+01 -.203E+01 0.644E+00 0.113E+01 0.430E-02 -.127E-02 -.619E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.246E+02 -.219E+01 0.386E+00 -.136E+00 0.431E-02 -.144E-02 0.318E-03
-.768E+02 -.299E+02 0.198E+02 0.761E+02 0.289E+02 -.263E+02 0.703E+00 0.976E+00 0.650E+01 0.117E-02 -.884E-03 0.290E-02
0.807E+02 -.510E+02 -.401E+02 -.821E+02 0.515E+02 0.407E+02 0.141E+01 -.497E+00 -.660E+00 -.217E-02 -.468E-03 0.235E-02
0.130E+03 -.103E+02 -.152E+02 -.132E+03 0.105E+02 0.149E+02 0.213E+01 -.246E+00 0.299E+00 -.214E-02 0.247E-04 0.146E-02
-.294E+02 -.788E+01 -.353E+02 0.292E+02 0.986E+01 0.392E+02 0.232E+00 -.198E+01 -.390E+01 -.404E-03 -.185E-02 0.105E-02
0.484E+02 0.302E+02 0.858E+01 -.493E+02 -.305E+02 -.760E+01 0.820E+00 0.285E+00 -.992E+00 0.138E-02 -.741E-03 0.974E-03
-.523E+02 -.606E+02 0.583E+02 0.529E+02 0.615E+02 -.579E+02 -.637E+00 -.977E+00 -.469E+00 0.142E-02 -.137E-02 0.187E-02
-.406E+02 -.478E+02 0.125E+02 0.398E+02 0.485E+02 -.839E+01 0.743E+00 -.674E+00 -.409E+01 0.175E-02 -.166E-02 0.201E-02
-.103E+03 -.785E+02 0.989E+02 0.105E+03 0.803E+02 -.991E+02 -.243E+01 -.184E+01 0.112E+00 0.142E-02 -.922E-03 0.687E-03
-.195E+02 -.177E+02 0.919E+02 0.203E+02 0.177E+02 -.925E+02 -.787E+00 0.691E-01 0.615E+00 0.221E-02 -.471E-03 -.183E-02
0.114E+03 0.450E+02 0.795E+02 -.115E+03 -.457E+02 -.798E+02 0.898E+00 0.688E+00 0.313E+00 0.735E-03 -.343E-03 -.180E-02
0.139E+03 0.833E+02 0.270E+02 -.141E+03 -.856E+02 -.268E+02 0.258E+01 0.224E+01 -.253E+00 0.271E-03 -.891E-03 -.256E-03
0.746E+02 0.293E+02 0.627E+02 -.733E+02 -.305E+02 -.663E+02 -.122E+01 0.117E+01 0.359E+01 -.193E-02 -.122E-02 -.224E-02
-.176E+02 -.450E+02 0.120E+02 0.166E+02 0.484E+02 -.165E+02 0.995E+00 -.339E+01 0.452E+01 0.258E-02 0.208E-03 -.268E-02
0.372E+02 -.162E+02 -.692E+02 -.389E+02 0.179E+02 0.749E+02 0.170E+01 -.174E+01 -.572E+01 -.660E-04 0.628E-03 -.130E-02
0.161E+03 0.213E+02 0.518E+01 -.163E+03 -.220E+02 -.670E+01 0.243E+01 0.738E+00 0.154E+01 -.432E-02 0.871E-03 -.537E-03
0.157E+03 0.158E+02 -.276E+02 -.159E+03 -.164E+02 0.274E+02 0.153E+01 0.606E+00 0.247E+00 -.433E-02 0.595E-03 -.192E-02
-.152E+02 -.378E+02 -.259E+02 0.169E+02 0.360E+02 0.186E+02 -.178E+01 0.180E+01 0.727E+01 -.341E-03 0.572E-03 -.383E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.172E+01 -.711E+00 -.872E+00 0.324E-02 0.188E-02 -.980E-04
-.145E+03 -.394E+02 -.996E+02 0.147E+03 0.392E+02 0.999E+02 -.228E+01 0.276E+00 -.340E+00 0.348E-02 0.168E-02 0.125E-03
0.286E+01 -.252E+02 -.155E+02 -.888E+01 0.286E+02 0.179E+02 0.602E+01 -.345E+01 -.243E+01 -.633E-02 0.286E-02 0.159E-02
0.373E+02 -.370E+02 0.105E+03 -.378E+02 0.376E+02 -.107E+03 0.470E+00 -.535E+00 0.261E+01 -.348E-02 0.699E-03 0.119E-02
0.974E+02 -.622E+02 0.128E+03 -.983E+02 0.631E+02 -.129E+03 0.887E+00 -.925E+00 0.111E+01 -.135E-02 -.454E-03 0.988E-03
0.309E+02 0.405E+02 0.479E+02 -.272E+02 -.444E+02 -.509E+02 -.366E+01 0.387E+01 0.306E+01 -.767E-03 0.244E-03 -.102E-02
-.171E+02 0.506E+02 -.115E+03 0.171E+02 -.504E+02 0.116E+03 0.358E-01 -.206E+00 -.934E+00 -.183E-02 0.147E-02 -.431E-03
-.760E+02 0.544E+02 -.953E+02 0.770E+02 -.552E+02 0.965E+02 -.967E+00 0.791E+00 -.113E+01 -.250E-02 0.150E-02 0.791E-03
0.562E+02 -.154E+01 0.402E+02 -.578E+02 0.425E+01 -.374E+02 0.167E+01 -.270E+01 -.281E+01 0.466E-03 0.111E-02 0.397E-03
0.829E+02 0.516E+02 0.435E+02 -.840E+02 -.521E+02 -.431E+02 0.111E+01 0.554E+00 -.409E+00 0.408E-03 0.521E-03 -.655E-03
-.301E+02 -.227E+02 0.198E+02 0.302E+02 0.237E+02 -.192E+02 -.157E+00 -.956E+00 -.666E+00 -.495E-03 -.529E-03 -.111E-02
0.397E+02 -.997E+01 0.204E+02 -.421E+02 0.117E+02 -.173E+02 0.244E+01 -.175E+01 -.305E+01 0.439E-03 0.527E-03 0.922E-05
-.117E+03 -.447E+02 -.472E+01 0.119E+03 0.468E+02 0.465E+01 -.265E+01 -.212E+01 0.536E-01 -.522E-03 -.331E-03 -.111E-02
-.792E+02 0.190E+02 -.190E+02 0.803E+02 -.188E+02 0.186E+02 -.108E+01 -.252E+00 0.363E+00 -.545E-03 -.406E-03 -.169E-02
0.583E+02 0.927E+02 0.432E+00 -.589E+02 -.935E+02 -.117E+01 0.572E+00 0.761E+00 0.739E+00 0.813E-03 0.436E-03 -.155E-02
0.139E+03 0.972E+02 0.390E+02 -.142E+03 -.990E+02 -.392E+02 0.239E+01 0.178E+01 0.199E+00 0.144E-02 0.695E-03 -.129E-02
-.740E+01 0.756E+02 0.293E+01 0.985E+01 -.779E+02 -.561E+01 -.246E+01 0.225E+01 0.269E+01 -.263E-02 0.174E-02 0.320E-03
-.526E+02 0.453E+02 -.436E+02 0.538E+02 -.482E+02 0.407E+02 -.120E+01 0.290E+01 0.293E+01 -.332E-02 -.132E-02 -.246E-02
-.187E+02 0.120E+01 -.748E+02 0.157E+02 0.412E+01 0.769E+02 0.301E+01 -.532E+01 -.209E+01 -.212E-02 -.110E-02 -.128E-02
0.769E+02 0.657E+02 0.535E+02 -.787E+02 -.673E+02 -.549E+02 0.178E+01 0.163E+01 0.147E+01 -.881E-03 0.448E-03 -.913E-03
0.718E+02 0.626E+02 0.150E+02 -.739E+02 -.634E+02 -.153E+02 0.208E+01 0.822E+00 0.335E+00 0.121E-02 -.252E-02 -.181E-02
-.747E+02 0.333E+02 -.642E+02 0.780E+02 -.398E+02 0.629E+02 -.330E+01 0.657E+01 0.135E+01 0.104E-02 -.236E-02 -.153E-02
-.144E+03 -.661E+02 -.144E+03 0.146E+03 0.673E+02 0.145E+03 -.171E+01 -.119E+01 -.873E+00 -.381E-03 0.472E-03 -.872E-04
-.154E+03 -.242E+02 -.147E+03 0.157E+03 0.243E+02 0.149E+03 -.257E+01 -.105E+00 -.147E+01 -.684E-03 -.397E-03 -.897E-04
-.470E+02 -.559E+02 0.331E+02 0.440E+02 0.558E+02 -.370E+02 0.300E+01 0.870E-01 0.387E+01 0.239E-02 -.294E-02 -.489E-03
0.843E+00 -.715E+02 -.458E+02 -.166E+00 0.728E+02 0.478E+02 -.674E+00 -.121E+01 -.197E+01 0.192E-02 -.448E-03 -.298E-03
0.118E+03 0.210E+01 0.135E+02 -.120E+03 -.320E+01 -.128E+02 0.202E+01 0.111E+01 -.761E+00 -.431E-03 0.978E-03 -.150E-02
-.213E+02 0.866E+01 0.832E+02 0.250E+02 -.121E+02 -.796E+02 -.368E+01 0.349E+01 -.362E+01 -.871E-04 0.649E-03 -.182E-02
-.843E+02 -.707E+02 0.156E+03 0.859E+02 0.713E+02 -.158E+03 -.161E+01 -.616E+00 0.141E+01 0.107E-02 -.129E-02 -.955E-03
-.135E+03 -.557E+02 0.697E+02 0.139E+03 0.555E+02 -.698E+02 -.316E+01 0.210E+00 0.127E+00 0.831E-03 -.214E-02 -.229E-02
0.408E+02 -.234E+02 0.556E+02 -.414E+02 0.278E+02 -.581E+02 0.590E+00 -.440E+01 0.251E+01 -.550E-03 0.196E-02 0.453E-03
0.970E+01 -.262E+02 -.195E+02 -.104E+02 0.277E+02 0.194E+02 0.701E+00 -.152E+01 0.478E-01 -.679E-03 0.154E-02 0.156E-03
-.761E+02 0.747E+01 0.111E+03 0.762E+02 -.659E+01 -.112E+03 -.681E-01 -.877E+00 0.138E+01 -.128E-02 0.898E-03 0.142E-02
-.157E+02 -.255E+02 0.959E+02 0.134E+02 0.295E+02 -.974E+02 0.233E+01 -.400E+01 0.157E+01 -.899E-03 0.893E-03 0.432E-03
-.132E+03 0.539E+02 0.166E+03 0.132E+03 -.545E+02 -.169E+03 -.889E+00 0.605E+00 0.296E+01 -.733E-03 -.363E-03 0.202E-02
-.104E+03 0.532E+02 0.798E+02 0.105E+03 -.539E+02 -.805E+02 -.516E+00 0.735E+00 0.710E+00 -.865E-03 -.929E-04 0.269E-02
-.440E+02 -.361E+01 -.803E+02 0.442E+02 0.329E+01 0.811E+02 -.194E+00 0.324E+00 -.835E+00 -.121E-03 -.854E-03 0.137E-02
0.245E+02 -.377E+02 -.135E+03 -.261E+02 0.386E+02 0.138E+03 0.161E+01 -.867E+00 -.267E+01 0.438E-03 -.172E-03 -.682E-03
-.177E+02 0.204E+02 -.454E+02 0.199E+02 -.240E+02 0.465E+02 -.225E+01 0.362E+01 -.111E+01 -.291E-02 0.965E-03 0.276E-02
-.275E+02 0.708E+02 0.363E+02 0.300E+02 -.738E+02 -.339E+02 -.251E+01 0.304E+01 -.235E+01 -.149E-02 -.426E-03 0.505E-02
0.401E+02 -.336E+02 0.619E+02 -.432E+02 0.385E+02 -.642E+02 0.315E+01 -.490E+01 0.235E+01 -.267E-02 -.367E-04 0.178E-02
0.658E+02 0.831E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.611E+00 0.163E+01 0.112E+01 -.168E-02 0.831E-03 0.285E-02
0.832E+02 0.478E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.987E+00 0.838E+00 0.173E+01 -.171E-02 0.278E-02 0.212E-02
0.181E+02 0.143E+02 0.305E+02 -.138E+02 -.199E+02 -.292E+02 -.431E+01 0.551E+01 -.134E+01 -.314E-02 0.344E-02 -.222E-03
-.936E+01 -.110E+03 -.659E+02 0.967E+01 0.112E+03 0.671E+02 -.312E+00 -.190E+01 -.126E+01 -.319E-02 -.160E-03 -.196E-02
-.455E+02 -.960E+02 -.718E+02 0.464E+02 0.967E+02 0.731E+02 -.913E+00 -.683E+00 -.136E+01 -.270E-02 -.116E-02 -.273E-03
0.633E+02 -.352E+01 0.328E+02 -.674E+02 0.545E+01 -.393E+02 0.407E+01 -.192E+01 0.648E+01 0.154E-02 -.197E-03 0.396E-02
0.113E+03 -.478E+02 -.868E+02 -.115E+03 0.488E+02 0.887E+02 0.187E+01 -.993E+00 -.191E+01 0.361E-02 -.112E-02 0.162E-02
0.109E+03 -.737E+02 -.419E+02 -.110E+03 0.744E+02 0.416E+02 0.977E+00 -.688E+00 0.330E+00 0.192E-02 -.335E-03 -.384E-04
0.460E+02 -.438E+02 0.304E+02 -.473E+02 0.447E+02 -.322E+02 0.128E+01 -.844E+00 0.176E+01 0.225E-03 -.809E-03 0.876E-04
-.271E+02 0.444E+02 0.590E+02 0.268E+02 -.442E+02 -.601E+02 0.316E+00 -.210E+00 0.109E+01 -.130E-02 -.506E-03 0.131E-02
-.614E+02 0.712E+02 0.544E+02 0.625E+02 -.717E+02 -.556E+02 -.107E+01 0.457E+00 0.124E+01 -.113E-02 -.275E-04 0.330E-02
0.109E+03 0.544E+01 0.630E+02 -.114E+03 -.522E+01 -.644E+02 0.504E+01 -.223E+00 0.144E+01 -.760E-03 -.951E-03 -.891E-03
-.131E+03 0.355E+02 -.829E+01 0.139E+03 -.367E+02 0.720E+01 -.829E+01 0.116E+01 0.109E+01 0.253E-03 -.773E-04 0.102E-02
-.406E+02 0.382E+02 0.495E+02 0.424E+02 -.398E+02 -.525E+02 -.174E+01 0.159E+01 0.305E+01 -.885E-03 -.146E-02 0.629E-03
0.830E+02 -.719E+02 -.120E+03 -.841E+02 0.744E+02 0.125E+03 0.106E+01 -.247E+01 -.471E+01 0.210E-02 -.136E-02 -.250E-02
-.968E+02 -.141E+02 0.724E+02 0.100E+03 0.131E+02 -.747E+02 -.352E+01 0.107E+01 0.233E+01 0.140E-02 -.173E-02 0.268E-02
0.706E+02 0.103E+01 -.742E+02 -.689E+02 -.240E+01 0.762E+02 -.163E+01 0.138E+01 -.198E+01 0.677E-03 -.235E-03 -.312E-02
0.314E+02 0.619E+02 0.117E+03 -.331E+02 -.636E+02 -.120E+03 0.170E+01 0.171E+01 0.355E+01 0.755E-04 0.950E-03 -.253E-03
-.627E+00 0.221E+02 -.136E+03 0.105E+01 -.226E+02 0.141E+03 -.395E+00 0.493E+00 -.540E+01 -.355E-02 0.107E-02 -.581E-03
0.934E+01 0.886E+02 0.826E+02 -.122E+02 -.953E+02 -.848E+02 0.286E+01 0.670E+01 0.228E+01 -.586E-03 0.850E-03 0.570E-04
0.653E+02 -.288E+02 0.679E+02 -.663E+02 0.294E+02 -.697E+02 0.107E+01 -.644E+00 0.176E+01 -.338E-02 0.237E-03 0.230E-02
0.134E+03 0.919E+01 0.201E+02 -.158E+03 -.244E+02 0.100E+02 0.246E+02 0.152E+02 -.301E+02 -.861E-03 0.149E-02 -.404E-03
0.645E+02 0.174E+03 -.168E+03 -.842E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 -.784E-03 0.126E-02 -.183E-03
0.704E+02 -.186E+03 0.238E+03 -.806E+02 0.227E+03 -.274E+03 0.102E+02 -.413E+02 0.351E+02 0.243E-02 -.226E-02 -.218E-02
-.276E+02 0.286E+03 -.142E+03 0.366E+02 -.329E+03 0.176E+03 -.896E+01 0.433E+02 -.346E+02 -.279E-02 -.649E-03 0.249E-02
-.169E+03 -.277E+03 0.221E+02 0.183E+03 0.331E+03 -.294E+02 -.139E+02 -.534E+02 0.736E+01 0.230E-03 0.162E-02 0.937E-03
-.644E+02 -.242E+02 0.106E+03 0.845E+02 0.364E+02 -.143E+03 -.201E+02 -.122E+02 0.375E+02 0.320E-02 -.757E-03 -.643E-02
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.160E+02 -.456E-02 0.389E-03 -.520E-04
0.160E+03 -.643E+02 0.175E+03 -.198E+03 0.810E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 -.105E-02 -.547E-03 -.207E-02
-.116E+03 0.833E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.178E+02 -.324E+02 0.222E-02 0.529E-03 -.173E-02
0.181E+03 -.205E+03 -.976E+02 -.214E+03 0.249E+03 0.883E+02 0.327E+02 -.442E+02 0.939E+01 0.333E-02 0.140E-02 -.632E-02
-.156E+03 -.249E+02 -.143E+03 0.187E+03 0.172E+02 0.171E+03 -.311E+02 0.769E+01 -.279E+02 -.311E-02 0.296E-02 0.284E-02
-.204E+02 0.216E+03 0.111E+02 -.660E+01 -.262E+03 -.212E+02 0.270E+02 0.459E+02 0.101E+02 -.269E-02 -.144E-02 0.120E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.346E+02 0.226E+02 0.576E-02 -.127E-02 0.170E-02
0.347E+03 0.131E+03 0.884E+01 -.397E+03 -.151E+03 0.809E+00 0.501E+02 0.200E+02 -.966E+01 -.267E-02 -.147E-02 -.222E-02
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.303E+03 -.318E+02 -.344E+01 -.407E+02 0.415E-02 -.910E-02 0.149E-02
-.212E+03 -.564E+02 -.195E+03 0.233E+03 0.825E+02 0.220E+03 -.210E+02 -.261E+02 -.251E+02 0.422E-02 0.874E-04 -.199E-02
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.132E+02 0.224E-02 0.141E-03 0.310E-03
-.112E+03 -.668E+02 0.193E+03 0.156E+03 0.922E+02 -.213E+03 -.442E+02 -.254E+02 0.196E+02 -.109E-02 -.186E-02 0.248E-02
0.218E+03 0.160E+03 0.158E+02 -.268E+03 -.179E+03 -.659E+01 0.505E+02 0.188E+02 -.925E+01 -.356E-02 0.228E-02 -.352E-03
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.157E+02 -.197E-02 0.289E-02 -.495E-02
0.112E+03 -.968E+02 -.954E+02 -.121E+03 0.124E+03 0.129E+03 0.831E+01 -.276E+02 -.331E+02 -.322E-03 0.947E-03 -.112E-02
0.219E+03 0.544E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.255E+02 0.105E+02 -.454E+02 0.204E-02 0.334E-02 0.190E-03
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 -.216E-03 0.179E-03 0.313E-03
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.270E+02 -.411E+02 -.455E-02 -.970E-03 0.388E-03
-.124E+02 0.815E+02 0.274E+03 0.196E+02 -.809E+02 -.330E+03 -.723E+01 -.650E+00 0.558E+02 -.223E-02 -.113E-02 0.499E-02
-.107E+02 -.424E+02 0.243E+01 0.109E+02 0.479E+02 -.471E+01 -.218E+00 -.555E+01 0.228E+01 0.285E-03 0.307E-03 -.524E-03
-.437E+01 0.566E+02 -.477E+02 0.384E+01 -.619E+02 0.501E+02 0.523E+00 0.535E+01 -.246E+01 0.165E-03 0.116E-03 -.380E-04
-.425E+02 -.143E+02 0.545E+02 0.459E+02 0.158E+02 -.591E+02 -.338E+01 -.147E+01 0.457E+01 -.244E-04 0.157E-03 0.230E-03
-.247E+02 -.426E+02 0.189E+02 0.285E+02 0.470E+02 -.184E+02 -.386E+01 -.439E+01 -.444E+00 0.497E-04 0.136E-03 -.568E-04
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 -.284E-03 -.370E-04 0.952E-04
0.567E+02 0.468E+02 -.294E+01 -.606E+02 -.511E+02 0.238E+01 0.395E+01 0.425E+01 0.558E+00 -.234E-04 -.242E-03 -.246E-03
-.350E+02 0.260E+02 0.195E+02 0.387E+02 -.304E+02 -.213E+02 -.360E+01 0.433E+01 0.180E+01 0.285E-03 -.109E-03 -.337E-03
-.642E+02 -.482E+01 -.132E+01 0.700E+02 0.501E+01 0.187E+01 -.585E+01 -.182E+00 -.552E+00 -.131E-03 -.313E-03 -.325E-03
0.291E+02 -.352E+02 -.114E+02 -.325E+02 0.395E+02 0.137E+02 0.335E+01 -.422E+01 -.227E+01 0.490E-04 -.332E-03 -.229E-03
0.442E+02 0.743E+00 0.175E+02 -.500E+02 -.155E+01 -.175E+02 0.579E+01 0.809E+00 0.203E-01 -.132E-03 -.334E-04 -.700E-05
0.399E+02 -.230E+02 0.241E+01 -.441E+02 0.264E+02 -.496E+01 0.414E+01 -.337E+01 0.255E+01 0.141E-03 -.539E-04 -.234E-03
-.238E+02 0.314E+02 -.249E+02 0.280E+02 -.347E+02 0.274E+02 -.426E+01 0.330E+01 -.251E+01 -.248E-03 0.646E-04 -.161E-04
-.228E+01 0.381E+02 -.615E+02 0.239E+01 -.426E+02 0.655E+02 -.106E+00 0.450E+01 -.397E+01 0.194E-04 -.309E-03 -.953E-04
-.432E+02 0.233E+02 -.560E+02 0.472E+02 -.235E+02 0.601E+02 -.408E+01 0.253E+00 -.416E+01 0.258E-03 -.621E-03 0.762E-04
0.324E+02 -.253E+02 0.334E+02 -.327E+02 0.300E+02 -.371E+02 0.256E+00 -.470E+01 0.370E+01 -.167E-03 -.335E-03 -.652E-03
0.408E+02 -.274E+02 0.351E+02 -.452E+02 0.280E+02 -.390E+02 0.438E+01 -.593E+00 0.393E+01 0.124E-03 -.168E-03 -.437E-03
-.562E+02 0.224E+01 0.158E+02 0.606E+02 -.363E+01 -.195E+02 -.433E+01 0.138E+01 0.372E+01 0.707E-03 -.182E-03 -.257E-03
-.713E+02 -.912E+01 -.118E+02 0.769E+02 0.932E+01 0.135E+02 -.562E+01 -.196E+00 -.165E+01 0.651E-03 -.160E-03 0.627E-04
0.456E+02 -.287E+02 -.236E+02 -.499E+02 0.303E+02 0.272E+02 0.432E+01 -.157E+01 -.357E+01 -.356E-03 -.299E-03 0.453E-03
0.753E+02 -.225E+01 0.940E+01 -.809E+02 0.187E+01 -.111E+02 0.560E+01 0.371E+00 0.166E+01 -.675E-03 0.648E-04 0.239E-03
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.470E+01 -.360E+01 0.260E+00 0.237E-03 -.178E-04 0.172E-03
0.487E+02 0.326E+02 -.591E+01 -.534E+02 -.362E+02 0.613E+01 0.469E+01 0.359E+01 -.224E+00 -.297E-03 -.370E-03 -.317E-04
0.658E+02 0.178E+02 0.129E+02 -.699E+02 -.200E+02 -.167E+02 0.415E+01 0.219E+01 0.377E+01 -.615E-03 0.642E-04 -.129E-03
0.657E+02 0.126E+02 -.849E+01 -.713E+02 -.129E+02 0.100E+02 0.557E+01 0.255E+00 -.153E+01 -.913E-03 0.151E-04 0.503E-06
-.623E+02 -.321E+02 -.497E+02 0.663E+02 0.338E+02 0.536E+02 -.401E+01 -.167E+01 -.387E+01 0.947E-03 0.460E-03 0.137E-03
-.713E+02 -.840E+01 -.317E+02 0.771E+02 0.815E+01 0.303E+02 -.577E+01 0.247E+00 0.130E+01 0.991E-03 0.269E-03 -.166E-03
0.117E+02 -.702E+01 0.424E+02 -.110E+02 0.732E+01 -.483E+02 -.750E+00 -.301E+00 0.589E+01 -.456E-03 0.823E-04 0.148E-03
0.486E+02 -.339E+02 0.473E+02 -.525E+02 0.367E+02 -.506E+02 0.386E+01 -.282E+01 0.331E+01 0.310E-04 -.345E-03 0.355E-03
-.183E+01 0.148E+02 -.596E+02 0.136E+01 -.145E+02 0.653E+02 0.469E+00 -.216E+00 -.568E+01 -.198E-03 0.236E-03 0.361E-04
-.376E+02 0.288E+02 -.384E+02 0.416E+02 -.315E+02 0.416E+02 -.399E+01 0.265E+01 -.319E+01 -.594E-04 0.510E-04 0.673E-03
-.405E+02 -.253E+02 -.974E+01 0.452E+02 0.290E+02 0.984E+01 -.473E+01 -.360E+01 -.102E+00 0.460E-03 0.285E-03 -.334E-03
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.338E+01 0.122E+00 0.242E-03 0.158E-03 -.196E-03
0.413E+02 0.313E+02 0.388E+02 -.446E+02 -.357E+02 -.412E+02 0.321E+01 0.446E+01 0.244E+01 0.536E-03 0.493E-03 0.157E-03
0.479E+02 0.297E+02 0.115E+02 -.538E+02 -.297E+02 -.123E+02 0.589E+01 0.578E-01 0.848E+00 0.963E-03 -.518E-03 -.220E-03
-.456E+02 -.334E+02 -.478E+02 0.484E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.279E+01 0.258E-03 0.327E-03 0.175E-03
-.680E+02 -.703E+01 -.524E+02 0.738E+02 0.639E+01 0.540E+02 -.576E+01 0.634E+00 -.155E+01 0.540E-04 0.241E-03 0.304E-03
0.602E+01 -.262E+02 -.577E+02 -.771E+01 0.279E+02 0.629E+02 0.169E+01 -.167E+01 -.517E+01 0.131E-03 0.427E-03 0.137E-03
0.734E+02 0.115E+02 -.145E+00 -.792E+02 -.123E+02 0.130E+01 0.573E+01 0.795E+00 -.115E+01 -.575E-03 0.250E-03 -.248E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.705E+02 -.151E+01 -.250E+01 0.514E+01 0.109E-03 -.236E-03 0.345E-04
-.414E+02 -.185E+02 0.145E+02 0.472E+02 0.196E+02 -.155E+02 -.575E+01 -.110E+01 0.998E+00 -.252E-03 -.415E-03 -.201E-03
-.407E+02 0.216E+02 0.634E+02 0.430E+02 -.229E+02 -.686E+02 -.232E+01 0.134E+01 0.525E+01 0.132E-03 -.137E-03 0.127E-03
0.244E+02 -.179E+02 -.570E+02 -.269E+02 0.192E+02 0.622E+02 0.242E+01 -.137E+01 -.522E+01 0.207E-03 -.312E-04 -.520E-03
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.550E-01 0.504E+01 0.299E+01 -.478E-03 0.102E-03 0.404E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.352E+01 0.639E+00 0.463E+01 -.292E-03 0.527E-03 0.342E-03
-.219E+00 -.462E+02 -.371E+02 0.113E+00 0.513E+02 0.401E+02 0.113E+00 -.507E+01 -.293E+01 -.734E-03 -.343E-03 -.569E-03
-.279E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.505E+00 -.477E+01 -.511E-03 -.329E-03 0.213E-04
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.173E+02 0.500E+02 0.206E+01 -.136E+01 -.536E+01 0.641E-03 -.240E-03 -.285E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.482E+01 -.310E+01 -.456E+00 0.172E-03 0.157E-03 -.143E-03
-.143E+02 0.258E+02 0.250E+02 0.165E+02 -.273E+02 -.300E+02 -.220E+01 0.149E+01 0.508E+01 -.190E-03 -.239E-04 0.881E-04
-.401E+02 0.357E+02 0.211E+02 0.450E+02 -.386E+02 -.215E+02 -.495E+01 0.291E+01 0.493E+00 -.636E-03 0.218E-03 0.650E-03
0.560E+02 0.260E+01 0.316E+02 -.616E+02 -.446E+01 -.359E+02 0.557E+01 0.185E+01 0.433E+01 0.718E-04 0.307E-04 -.123E-03
0.991E+01 -.184E+02 0.176E+02 -.128E+02 0.202E+02 -.224E+02 0.292E+01 -.182E+01 0.484E+01 0.136E-03 -.272E-03 0.865E-04
-----------------------------------------------------------------------------------------------
0.902E+01 0.519E+01 0.607E+02 0.854E-12 0.115E-11 -.209E-11 -.902E+01 -.520E+01 -.606E+02 -.185E-01 -.228E-01 -.338E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67056 5.98970 11.87822 0.004988 -0.014490 0.010277
0.30085 6.68661 12.47424 -0.000188 -0.000925 -0.001947
0.38946 7.96020 11.89400 -0.003474 -0.008115 -0.004239
12.84746 8.07546 10.86353 0.008491 -0.002492 0.010083
1.31487 8.90285 12.32641 -0.002208 -0.008931 -0.001963
2.12868 8.48680 13.37328 0.000199 0.001069 0.000736
2.05369 7.20424 0.46469 0.003739 0.001762 0.006951
1.14357 6.25246 0.02131 -0.001215 -0.003241 0.002952
2.90511 7.17434 1.68145 0.003524 0.001586 -0.000825
3.02365 9.31753 0.74250 0.006761 -0.002286 0.007641
3.67152 9.06999 3.10852 -0.002243 0.005083 0.012684
4.61062 10.09001 3.24760 -0.012474 -0.013924 0.002019
4.70119 10.80231 4.44473 -0.002279 -0.001844 0.000725
3.84539 10.47480 5.49452 -0.001719 -0.001941 -0.000942
2.91213 9.43817 5.36360 0.001519 0.003503 0.003018
2.82468 8.73661 4.17518 0.004695 0.001802 -0.003682
4.49134 12.27716 7.01511 0.006134 0.007448 0.001422
5.87983 12.37775 7.04949 -0.012680 0.004740 0.003842
6.46257 0.03400 7.62702 -0.007018 0.000961 0.003255
5.65316 1.04198 8.15400 -0.007547 0.001899 -0.006758
4.26045 0.94874 8.07621 -0.004013 -0.008862 -0.001498
3.68513 13.29963 7.50321 0.001870 -0.004247 -0.000353
7.21212 2.06533 9.84667 0.001572 0.011551 0.008535
7.33256 3.43492 10.41830 0.010681 -0.012701 0.004395
6.37282 4.24977 9.81003 0.008786 0.005734 0.007752
5.68064 3.45300 8.77474 -0.008063 -0.005763 -0.009662
6.17426 5.58182 10.16051 0.000900 0.003236 -0.001435
7.05274 6.06358 11.12286 0.002231 0.000645 0.001655
8.03084 5.25551 11.70807 -0.002279 -0.014314 -0.001998
8.19595 3.90989 11.39970 -0.001387 -0.000101 0.000970
8.88911 6.10759 12.55828 -0.001074 -0.002473 -0.006433
7.25173 7.45691 11.60386 -0.004879 -0.003088 -0.009923
9.31564 8.56484 12.54709 -0.002065 0.005608 0.001403
10.31634 8.50399 0.05223 -0.000939 -0.002014 -0.000828
11.30921 9.47356 0.08341 0.011217 0.011747 -0.004824
11.28372 10.52759 12.64456 -0.003290 0.006371 -0.004951
10.24966 10.63444 11.71473 0.013600 -0.000050 0.003387
9.26709 9.65157 11.65890 0.004628 -0.006833 -0.001154
12.64220 11.96776 0.42309 0.003741 0.000502 0.008352
0.44402 12.09794 0.79806 -0.017053 0.002619 -0.004439
0.76477 12.49724 2.10126 -0.007432 0.000100 -0.003697
13.27341 12.79910 2.99444 0.000404 -0.004185 -0.011551
11.93905 12.77622 2.56507 0.010066 -0.001771 -0.010410
11.61845 12.34676 1.29366 0.009371 0.002778 -0.008605
12.61779 12.31948 5.28834 -0.001351 -0.001543 -0.007650
12.67822 13.03074 6.57062 -0.015322 -0.012656 -0.006685
0.19780 0.47553 6.50602 -0.001431 -0.000972 0.008586
0.67864 0.52799 5.08059 -0.000606 0.003236 -0.008656
0.61901 1.16366 7.64152 0.002971 -0.001943 -0.017300
13.38674 0.96171 8.79043 -0.011884 -0.002195 0.001597
12.22089 0.20121 8.76514 -0.011814 -0.004222 0.005860
11.85360 12.89132 7.67535 -0.005527 0.002967 0.003590
11.52237 0.31089 10.05830 -0.006004 0.002169 0.003164
0.04802 1.48989 10.20424 -0.027975 -0.009828 0.010142
11.98491 1.47641 12.21831 -0.003016 0.000304 -0.009004
10.63377 1.48907 12.61217 -0.003479 0.003121 0.010924
10.26312 1.93541 0.40913 0.000240 -0.006141 -0.010897
11.23071 2.40228 1.30016 -0.017207 -0.003587 -0.009361
12.57724 2.36672 0.93087 -0.006038 -0.008641 -0.013502
12.95606 1.89571 13.14713 -0.004902 0.002078 0.009191
9.82883 3.39252 3.05972 -0.001549 -0.003575 0.001989
8.87691 4.03389 2.26006 0.001059 0.003488 -0.015614
7.80938 4.71314 2.85370 -0.003988 0.001149 0.011579
7.68238 4.75550 4.24043 -0.006145 -0.003317 0.013587
8.62868 4.09580 5.03777 -0.000104 -0.001259 -0.002112
9.69042 3.41420 4.45597 0.013923 -0.005826 0.012206
5.44456 5.37603 5.40493 -0.007753 0.009612 0.005851
5.16376 6.51635 6.35279 -0.000865 -0.004180 -0.009192
6.27257 7.37101 6.34756 0.000047 0.007560 0.002600
7.22238 6.88326 5.32382 -0.032459 -0.005651 0.018570
6.41355 8.45241 7.21443 0.008951 -0.007293 -0.016499
5.34014 8.65979 8.06856 -0.007667 0.004879 0.011159
4.18671 7.87384 8.02535 -0.000705 -0.009381 -0.002197
4.06663 6.76909 7.17792 -0.006778 0.002386 0.004824
3.18182 8.49688 8.93496 -0.021230 -0.002517 -0.000710
5.13843 9.75968 9.04204 -0.019760 -0.001988 0.002476
3.07220 10.78858 10.00860 0.003836 -0.001347 0.001079
1.70801 10.93977 9.73703 0.014284 -0.001926 -0.000662
1.03473 12.10618 10.08952 -0.005122 0.013391 0.005734
1.73398 13.18760 10.63346 0.001041 0.004479 -0.000529
3.06509 12.99471 11.01861 -0.011648 -0.005966 -0.002490
3.72741 11.80035 10.73285 -0.004252 0.004550 0.003466
1.50010 3.63690 10.04718 -0.000025 -0.008549 -0.024584
0.09756 3.06473 10.20440 0.005675 0.008608 0.010620
12.63721 3.59331 9.21900 0.023747 0.009356 -0.010010
13.03279 4.30889 8.14003 0.013601 0.002503 0.001015
0.90409 4.53063 7.85910 -0.011511 -0.006770 -0.002217
1.86262 4.18034 8.74710 0.021163 0.022168 -0.017324
11.14410 5.87643 7.93366 0.008364 -0.014167 0.000548
10.92842 6.99943 7.01654 0.001085 -0.006560 -0.002249
11.57193 6.71524 5.80325 0.000420 -0.000082 -0.002552
12.36425 5.47301 5.98976 -0.005228 0.004263 0.011234
11.44116 7.53985 4.68825 -0.001799 0.008860 -0.006095
10.67905 8.68414 4.90384 -0.000375 0.006477 -0.008387
10.15447 9.01384 6.15558 0.002588 0.004075 0.000327
10.23735 8.17765 7.25675 -0.002019 0.011035 -0.004149
9.37358 10.26014 6.03188 -0.000578 0.005512 -0.002207
10.14661 9.67002 3.92575 0.002309 -0.005974 0.011969
8.65706 11.69538 4.14964 0.002510 -0.000633 0.008626
7.86070 11.58087 3.00596 0.007939 -0.001464 0.008454
7.06588 12.65087 2.59398 -0.003382 -0.002644 -0.003496
7.06922 0.36790 3.33954 0.005769 0.004059 0.001860
7.90988 0.49575 4.45091 -0.003267 0.000670 -0.001197
8.70413 12.90693 4.85170 -0.000218 0.001378 -0.001485
5.61607 1.72462 1.94608 -0.001192 0.003463 -0.007963
4.42776 2.45248 2.05647 0.009861 -0.002262 -0.021503
3.78123 2.86430 0.89381 -0.002432 0.003444 0.005125
4.30008 2.54446 13.10593 0.006897 -0.007237 0.009749
5.48529 1.81344 13.02042 -0.005725 0.002668 -0.002056
6.16320 1.41032 0.69987 -0.016417 0.009847 -0.002298
12.13074 6.88257 10.96255 -0.000217 -0.001816 -0.001336
3.40636 8.49273 1.83618 -0.000150 -0.008796 0.000415
6.21375 2.15219 8.84082 0.008098 0.018067 0.014096
8.45488 7.44574 12.35453 -0.007677 0.002804 -0.001288
13.45341 13.01282 4.39283 0.010740 0.010393 0.034417
12.34597 1.05485 10.90364 0.024694 0.002778 -0.025088
6.75700 5.63134 4.90019 -0.004537 0.008885 -0.003339
3.77918 9.66608 9.47342 0.023775 -0.003188 -0.004895
12.11328 5.04259 7.33808 -0.007841 0.003810 0.001609
9.35317 10.57781 4.66971 0.008366 -0.013868 0.004862
3.80887 11.10385 6.71426 0.006391 0.008165 0.002820
12.24551 4.86796 12.12472 0.004729 0.008077 -0.004846
12.60821 8.97969 10.07575 -0.008167 0.006818 -0.010962
3.10467 6.24528 2.44909 -0.002234 0.003178 -0.003263
3.33003 10.49097 0.60201 -0.002834 -0.002959 -0.004659
12.31552 11.46995 12.63866 0.001541 -0.000562 0.017483
7.79718 1.05111 10.18496 0.002467 -0.011808 0.003166
4.81958 3.82978 7.99102 0.016139 -0.004556 0.002605
9.80895 5.74381 13.27353 -0.003017 0.005983 0.001144
6.54235 8.42880 11.39103 0.005663 0.006322 0.000032
10.97824 2.78091 2.61121 0.003937 -0.002093 -0.000494
11.99909 11.29191 5.04532 0.001862 0.001932 0.004522
1.50995 1.26202 4.57835 0.000431 -0.007511 0.003192
10.41008 13.32246 10.30498 0.004944 -0.000840 -0.005551
2.26981 3.70180 11.01214 -0.003979 -0.003477 0.002807
1.22913 1.00402 10.84538 0.018554 -0.018028 0.003933
4.74732 4.42687 5.11336 -0.004286 -0.011278 -0.004253
8.22055 7.44281 4.89191 0.009374 0.002262 -0.011611
2.04379 8.09372 9.14749 0.019110 0.002650 -0.004536
5.94887 10.60060 9.38389 0.000897 0.007745 0.003563
6.24033 1.43885 3.14717 0.007294 0.001083 0.002221
10.59638 5.67087 9.01546 -0.008067 -0.009299 0.000951
13.11338 4.91137 5.21022 -0.000407 -0.006434 -0.001380
8.81328 10.87535 6.93586 0.004614 -0.007253 0.000711
10.29262 9.69312 2.71854 -0.001609 -0.002578 -0.001159
1.35684 9.90972 11.91730 0.002932 0.003231 -0.003983
1.04835 5.26679 0.47755 -0.001672 -0.000271 0.003191
5.24564 10.35563 2.40532 0.010356 0.005720 0.001172
5.41632 11.61683 4.53817 0.008010 0.017824 0.005955
2.23587 9.22265 6.19117 -0.006068 0.008220 0.003284
2.07985 7.94885 4.06150 0.005929 0.009952 0.001781
6.52223 11.57180 6.70320 0.012907 -0.010396 -0.005668
7.54597 0.08723 7.71786 0.007861 0.004916 0.001932
3.63644 1.72980 8.50394 0.000112 0.003416 0.001431
2.60744 13.15849 7.49573 -0.005008 0.000656 -0.001660
5.41426 6.20293 9.68939 -0.002227 0.004102 -0.004486
8.97333 3.29965 11.86038 -0.008753 0.004079 -0.004418
10.33373 7.69333 0.77252 0.005863 0.006613 0.005463
12.08302 9.42656 0.84784 0.004724 0.004460 0.005848
10.20968 11.48430 11.03639 0.003867 0.002847 -0.010196
8.46608 9.74203 10.92614 0.004722 -0.003488 -0.004842
1.23899 11.83766 0.10018 0.022176 -0.003718 -0.004344
1.80788 12.53133 2.41621 0.007591 -0.003298 0.013372
11.14253 13.07136 3.24698 -0.007704 0.001753 0.007870
10.57883 12.27913 0.97771 -0.010124 -0.000063 -0.005083
1.48497 1.82286 7.61064 0.009868 0.006109 0.003708
10.98718 12.22771 7.70600 0.008699 0.004137 -0.004593
9.87050 1.11285 11.93361 -0.005762 0.004534 -0.001459
9.21409 1.89328 0.69997 -0.008406 0.004740 0.003558
13.33178 2.68387 1.65144 0.023255 0.007068 0.010234
0.47773 1.85561 12.89959 -0.000258 -0.001322 -0.011176
9.00558 4.07131 1.18184 -0.003057 -0.000818 -0.008870
7.08933 5.24554 2.23075 -0.001984 0.002750 -0.007114
8.53867 4.14084 6.12585 0.004271 0.003022 -0.010509
10.44205 2.91192 5.06747 -0.006817 0.003036 -0.007735
7.28700 9.10422 7.22486 -0.001313 0.002857 0.004886
3.17198 6.15034 7.15677 0.002119 -0.000967 -0.001803
1.13735 10.13697 9.27859 -0.018727 -0.009974 -0.007688
13.50393 12.12523 9.92677 -0.017097 0.006977 -0.000493
3.58984 0.32813 11.53493 0.012028 -0.000120 0.002907
4.76799 11.68718 11.02493 -0.005499 -0.011490 -0.005646
13.30734 3.36686 11.21450 0.000265 0.000856 0.003930
11.58131 3.42826 9.42652 -0.015580 -0.003636 0.005158
1.17407 5.01137 6.91834 0.005060 -0.004528 0.001964
2.91565 4.39413 8.56466 -0.015103 -0.009714 -0.000156
11.87434 7.29213 3.71842 -0.003232 -0.000595 0.005323
9.78427 8.42061 8.21785 -0.001487 -0.001441 0.014682
7.83894 10.64107 2.45490 -0.005322 -0.000730 -0.003760
6.41045 12.53400 1.73225 -0.000764 0.003419 -0.000729
7.89503 1.43374 5.00216 0.005934 -0.000382 0.004382
9.33561 13.00322 5.73268 0.001529 -0.004677 0.002510
4.04511 2.70032 3.04728 -0.003887 0.007158 0.007756
2.86343 3.44867 0.97572 -0.003016 0.000261 0.002080
5.90117 1.53927 12.05040 -0.007068 -0.004829 0.005381
7.10130 0.86306 0.61836 0.001592 -0.004891 -0.000979
11.34882 6.62886 10.35032 -0.006967 -0.003726 -0.001289
3.77640 2.86879 12.20824 0.001507 -0.001865 0.008219
-----------------------------------------------------------------------------------
total drift: -0.016631 -0.025220 0.061604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6146873618 eV
energy without entropy= -1428.6631628089 energy(sigma->0) = -1428.63084584
d Force = 0.2431990E-03[-0.761E-04, 0.562E-03] d Energy = 0.2983033E-03-0.551E-04
d Force =-0.1607591E+01[-0.161E+01,-0.161E+01] d Ewald =-0.1607591E+01 0.378E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2167404E-03 (-0.4745400E-02)
number of electron 691.9999988 magnetization
augmentation part 29.5080746 magnetization
free energy = -0.142861490294E+04 energy without entropy= -0.142866339979E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.8589058E-04 (-0.1057230E-03)
number of electron 691.9999988 magnetization
augmentation part 29.5080393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9269
0.9269
free energy = -0.142861498883E+04 energy without entropy= -0.142866347517E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.5909555E-05 (-0.2477276E-05)
number of electron 691.9999988 magnetization
augmentation part 29.5080393 magnetization
free energy = -0.142861498292E+04 energy without entropy= -0.142866347786E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1518 2 -55.2413 3 -55.2579 4 -57.1719 5 -55.1033
6 -55.3074 7 -55.3239 8 -55.2086 9 -57.2460 10 -57.2663
11 -55.3578 12 -54.4431 13 -54.3253 14 -55.8762 15 -54.3779
16 -54.4941 17 -55.6882 18 -54.2672 19 -54.3646 20 -55.4125
21 -54.4176 22 -54.2571 23 -57.4307 24 -55.5418 25 -55.5394
26 -57.4777 27 -55.4419 28 -55.5471 29 -55.5135 30 -55.3632
31 -57.4095 32 -57.4547 33 -55.3283 34 -54.1327 35 -54.0854
36 -55.4437 37 -53.8950 38 -54.1570 39 -55.5858 40 -54.1533
41 -54.3218 42 -55.2705 43 -54.2811 44 -54.1381 45 -57.3173
46 -55.3446 47 -55.4268 48 -57.3142 49 -55.2955 50 -55.4978
51 -55.2661 52 -55.2137 53 -56.9546 54 -57.5102 55 -55.3871
56 -54.2149 57 -54.3056 58 -55.7147 59 -54.1896 60 -54.2886
61 -55.9981 62 -54.4036 63 -54.5797 64 -55.4225 65 -54.6836
66 -54.5264 67 -57.2368 68 -55.4067 69 -55.4053 70 -57.2972
71 -55.2440 72 -55.3496 73 -55.3986 74 -55.3296 75 -57.3400
76 -57.1846 77 -55.3279 78 -54.1868 79 -54.2413 80 -55.7665
81 -54.1512 82 -54.2049 83 -56.4598 84 -55.0460 85 -55.0404
86 -56.0548 87 -55.1929 88 -54.6317 89 -57.8788 90 -55.6085
91 -55.6160 92 -57.7300 93 -55.4235 94 -55.4501 95 -55.4323
96 -55.4098 97 -57.3563 98 -57.3013 99 -55.4559 100 -54.5542
101 -54.4416 102 -55.8728 103 -54.3238 104 -54.5322 105 -55.4731
106 -53.8004 107 -53.8620 108 -53.6679 109 -53.9940 110 -54.0593
111 -70.2730 112 -70.6218 113 -70.9175 114 -70.8785 115 -70.7007
116 -70.5748 117 -70.6128 118 -70.7077 119 -71.1984 120 -70.8032
121 -77.2678 122 -75.8437 123 -75.8164 124 -75.9480 125 -76.0039
126 -76.8714 127 -76.1031 128 -76.1979 129 -76.1508 130 -76.1581
131 -77.3142 132 -76.0950 133 -75.9489 134 -75.5361 135 -75.7611
136 -77.2002 137 -75.8674 138 -76.0326 139 -76.0240 140 -75.8923
141 -77.1411 142 -76.6998 143 -76.4526 144 -76.0709 145 -75.9910
146 -37.9657 147 -38.1151 148 -37.6293 149 -37.6411 150 -37.7611
151 -37.7702 152 -37.4902 153 -37.5115 154 -37.7522 155 -37.6566
156 -38.4156 157 -38.2219 158 -37.2948 159 -37.4237 160 -36.9701
161 -37.2937 162 -37.3499 163 -37.4330 164 -37.5867 165 -37.4495
166 -38.2989 167 -38.1277 168 -37.2523 169 -37.7305 170 -37.4223
171 -37.4455 172 -37.6382 173 -37.7408 174 -38.0440 175 -37.8767
176 -38.1779 177 -38.2700 178 -37.2860 179 -37.6900 180 -37.3823
181 -37.2129 182 -37.8872 183 -38.1209 184 -38.1913 185 -37.7467
186 -38.3357 187 -38.3741 188 -37.7129 189 -37.7550 190 -37.6077
191 -37.8226 192 -36.8966 193 -37.0502 194 -37.3457 195 -37.5845
196 -39.8495 197 -36.8266
E-fermi : -0.4003 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9915 2.00000
2 -22.6761 2.00000
3 -22.6614 2.00000
4 -22.6282 2.00000
5 -22.6247 2.00000
6 -22.5785 2.00000
7 -22.5667 2.00000
8 -22.5355 2.00000
9 -22.4687 2.00000
10 -22.4456 2.00000
11 -22.4081 2.00000
12 -22.3998 2.00000
13 -22.3569 2.00000
14 -22.2897 2.00000
15 -22.2248 2.00000
16 -22.1055 2.00000
17 -22.0890 2.00000
18 -21.9801 2.00000
19 -21.9345 2.00000
20 -21.8958 2.00000
21 -21.8883 2.00000
22 -21.8733 2.00000
23 -21.7979 2.00000
24 -21.7402 2.00000
25 -21.4932 2.00000
26 -20.2767 2.00000
27 -19.9549 2.00000
28 -19.8929 2.00000
29 -19.8739 2.00000
30 -19.7726 2.00000
31 -19.7348 2.00000
32 -19.7324 2.00000
33 -19.7035 2.00000
34 -19.6572 2.00000
35 -19.3853 2.00000
36 -18.1659 2.00000
37 -18.1068 2.00000
38 -17.9759 2.00000
39 -17.9379 2.00000
40 -17.7552 2.00000
41 -17.2836 2.00000
42 -17.1379 2.00000
43 -17.1192 2.00000
44 -16.9787 2.00000
45 -16.9068 2.00000
46 -16.8484 2.00000
47 -16.7712 2.00000
48 -16.6931 2.00000
49 -16.5951 2.00000
50 -16.4056 2.00000
51 -16.0236 2.00000
52 -15.9584 2.00000
53 -15.8659 2.00000
54 -15.7571 2.00000
55 -15.6245 2.00000
56 -15.3637 2.00000
57 -15.2756 2.00000
58 -15.2556 2.00000
59 -15.0725 2.00000
60 -15.0113 2.00000
61 -14.9919 2.00000
62 -14.7845 2.00000
63 -14.7539 2.00000
64 -14.7265 2.00000
65 -14.4260 2.00000
66 -14.3388 2.00000
67 -14.2979 2.00000
68 -14.2232 2.00000
69 -14.2007 2.00000
70 -14.1784 2.00000
71 -14.0883 2.00000
72 -14.0321 2.00000
73 -13.9913 2.00000
74 -13.9762 2.00000
75 -13.9313 2.00000
76 -13.8734 2.00000
77 -13.7160 2.00000
78 -13.6474 2.00000
79 -13.4950 2.00000
80 -13.3888 2.00000
81 -13.0447 2.00000
82 -12.9232 2.00000
83 -12.8859 2.00000
84 -12.7893 2.00000
85 -12.6650 2.00000
86 -12.5687 2.00000
87 -12.5542 2.00000
88 -12.5065 2.00000
89 -12.4499 2.00000
90 -12.2895 2.00000
91 -12.1727 2.00000
92 -12.0019 2.00000
93 -11.9711 2.00000
94 -11.7453 2.00000
95 -11.7076 2.00000
96 -11.6247 2.00000
97 -11.4647 2.00000
98 -11.4523 2.00000
99 -11.3248 2.00000
100 -11.2128 2.00000
101 -11.1710 2.00000
102 -11.0746 2.00000
103 -11.0448 2.00000
104 -10.9986 2.00000
105 -10.9769 2.00000
106 -10.9018 2.00000
107 -10.8384 2.00000
108 -10.6907 2.00000
109 -10.6521 2.00000
110 -10.5737 2.00000
111 -10.5494 2.00000
112 -10.5308 2.00000
113 -10.4238 2.00000
114 -10.3800 2.00000
115 -10.3391 2.00000
116 -10.2720 2.00000
117 -10.2679 2.00000
118 -10.2049 2.00000
119 -10.1861 2.00000
120 -10.1065 2.00000
121 -10.0562 2.00000
122 -10.0066 2.00000
123 -9.9218 2.00000
124 -9.8011 2.00000
125 -9.7151 2.00000
126 -9.5732 2.00000
127 -9.4740 2.00000
128 -9.4208 2.00000
129 -9.3312 2.00000
130 -9.2212 2.00000
131 -9.1780 2.00000
132 -9.1180 2.00000
133 -9.0990 2.00000
134 -9.0440 2.00000
135 -8.9514 2.00000
136 -8.8615 2.00000
137 -8.8192 2.00000
138 -8.8038 2.00000
139 -8.7896 2.00000
140 -8.7071 2.00000
141 -8.6972 2.00000
142 -8.4686 2.00000
143 -8.4056 2.00000
144 -8.3521 2.00000
145 -8.2841 2.00000
146 -8.1408 2.00000
147 -8.1063 2.00000
148 -8.0822 2.00000
149 -8.0125 2.00000
150 -7.9054 2.00000
151 -7.8627 2.00000
152 -7.8445 2.00000
153 -7.7985 2.00000
154 -7.7888 2.00000
155 -7.7136 2.00000
156 -7.6716 2.00000
157 -7.6269 2.00000
158 -7.5738 2.00000
159 -7.5271 2.00000
160 -7.4260 2.00000
161 -7.3907 2.00000
162 -7.3453 2.00000
163 -7.2989 2.00000
164 -7.2166 2.00000
165 -7.1958 2.00000
166 -7.1601 2.00000
167 -7.1404 2.00000
168 -7.1223 2.00000
169 -7.1169 2.00000
170 -7.1003 2.00000
171 -7.0546 2.00000
172 -7.0337 2.00000
173 -7.0227 2.00000
174 -7.0037 2.00000
175 -6.9638 2.00000
176 -6.9368 2.00000
177 -6.9136 2.00000
178 -6.8903 2.00000
179 -6.8558 2.00000
180 -6.8237 2.00000
181 -6.8139 2.00000
182 -6.7959 2.00000
183 -6.7483 2.00000
184 -6.7428 2.00000
185 -6.6915 2.00000
186 -6.6857 2.00000
187 -6.6594 2.00000
188 -6.6373 2.00000
189 -6.5901 2.00000
190 -6.5731 2.00000
191 -6.5251 2.00000
192 -6.4780 2.00000
193 -6.4602 2.00000
194 -6.4393 2.00000
195 -6.3992 2.00000
196 -6.3802 2.00000
197 -6.3781 2.00000
198 -6.3558 2.00000
199 -6.3363 2.00000
200 -6.2940 2.00000
201 -6.2695 2.00000
202 -6.2273 2.00000
203 -6.1969 2.00000
204 -6.1825 2.00000
205 -6.1466 2.00000
206 -6.1273 2.00000
207 -6.1063 2.00000
208 -6.0982 2.00000
209 -6.0523 2.00000
210 -6.0289 2.00000
211 -6.0057 2.00000
212 -5.9942 2.00000
213 -5.9516 2.00000
214 -5.9439 2.00000
215 -5.9200 2.00000
216 -5.9070 2.00000
217 -5.8909 2.00000
218 -5.8695 2.00000
219 -5.8526 2.00000
220 -5.8270 2.00000
221 -5.7993 2.00000
222 -5.7693 2.00000
223 -5.7563 2.00000
224 -5.7125 2.00000
225 -5.6936 2.00000
226 -5.6831 2.00000
227 -5.6391 2.00000
228 -5.6183 2.00000
229 -5.5775 2.00000
230 -5.5517 2.00000
231 -5.5332 2.00000
232 -5.5198 2.00000
233 -5.5170 2.00000
234 -5.4619 2.00000
235 -5.4515 2.00000
236 -5.4004 2.00000
237 -5.3792 2.00000
238 -5.3585 2.00000
239 -5.3303 2.00000
240 -5.3102 2.00000
241 -5.2859 2.00000
242 -5.2574 2.00000
243 -5.2401 2.00000
244 -5.2097 2.00000
245 -5.1905 2.00000
246 -5.1790 2.00000
247 -5.1200 2.00000
248 -5.1028 2.00000
249 -5.0943 2.00000
250 -5.0781 2.00000
251 -5.0578 2.00000
252 -5.0129 2.00000
253 -4.9810 2.00000
254 -4.9662 2.00000
255 -4.9406 2.00000
256 -4.9204 2.00000
257 -4.8526 2.00000
258 -4.8423 2.00000
259 -4.8194 2.00000
260 -4.7844 2.00000
261 -4.7706 2.00000
262 -4.7387 2.00000
263 -4.6950 2.00000
264 -4.6443 2.00000
265 -4.6309 2.00000
266 -4.5633 2.00000
267 -4.4926 2.00000
268 -4.4003 2.00000
269 -4.3426 2.00000
270 -4.3173 2.00000
271 -4.2950 2.00000
272 -4.1477 2.00000
273 -4.1456 2.00000
274 -4.1116 2.00000
275 -4.0812 2.00000
276 -3.9935 2.00000
277 -3.9924 2.00000
278 -3.8708 2.00000
279 -3.8159 2.00000
280 -3.7141 2.00000
281 -3.6083 2.00000
282 -3.5663 2.00000
283 -3.4526 2.00000
284 -3.4455 2.00000
285 -3.4253 2.00000
286 -3.4080 2.00000
287 -3.2714 2.00000
288 -3.1369 2.00000
289 -3.0662 2.00000
290 -2.9885 2.00000
291 -2.9351 2.00000
292 -2.9079 2.00000
293 -2.8739 2.00000
294 -2.8715 2.00000
295 -2.8496 2.00000
296 -2.8138 2.00000
297 -2.7850 2.00000
298 -2.7569 2.00000
299 -2.7445 2.00000
300 -2.6832 2.00000
301 -2.6385 2.00000
302 -2.6291 2.00000
303 -2.6014 2.00000
304 -2.5636 2.00000
305 -2.5169 2.00000
306 -2.4953 2.00000
307 -2.4759 2.00000
308 -2.3927 2.00000
309 -2.3803 2.00000
310 -2.3748 2.00000
311 -2.3584 2.00000
312 -2.3221 2.00000
313 -2.3032 2.00000
314 -2.2945 2.00000
315 -2.2381 2.00000
316 -2.2229 2.00000
317 -2.1923 2.00000
318 -2.0793 2.00000
319 -1.9926 2.00000
320 -1.9405 2.00000
321 -1.8969 2.00000
322 -1.8647 2.00000
323 -1.8509 2.00000
324 -1.8188 2.00000
325 -1.8075 2.00000
326 -1.7953 2.00000
327 -1.7789 2.00000
328 -1.7476 2.00000
329 -1.6901 2.00000
330 -1.6483 2.00000
331 -1.6431 2.00000
332 -1.5653 2.00000
333 -1.5551 2.00000
334 -1.5086 2.00000
335 -1.4994 2.00000
336 -1.4718 2.00000
337 -1.4567 2.00000
338 -1.4144 2.00000
339 -1.3932 2.00000
340 -1.3194 2.00000
341 -1.2113 2.00000
342 -0.9013 2.00226
343 -0.7289 2.04217
344 -0.6527 2.07051
345 -0.5588 1.97611
346 -0.5373 1.90895
347 0.4877 -0.00000
348 0.5870 -0.00000
349 0.7845 -0.00000
350 0.8418 -0.00000
351 1.0226 -0.00000
352 1.1503 -0.00000
353 1.6044 -0.00000
354 1.6205 -0.00000
355 1.7694 -0.00000
356 1.7946 -0.00000
357 1.8448 -0.00000
358 1.9097 -0.00000
359 1.9265 -0.00000
360 2.1117 -0.00000
361 2.1734 -0.00000
362 2.6827 -0.00000
363 2.9174 -0.00000
364 3.0152 -0.00000
365 3.0254 -0.00000
366 3.0792 -0.00000
367 3.1677 -0.00000
368 3.1912 -0.00000
369 3.2261 -0.00000
370 3.3035 -0.00000
371 3.3155 -0.00000
372 3.3565 -0.00000
373 3.3817 -0.00000
374 3.4761 -0.00000
375 3.5441 -0.00000
376 3.5484 -0.00000
377 3.5867 -0.00000
378 3.6118 -0.00000
379 3.6869 -0.00000
380 3.7774 -0.00000
381 3.8152 -0.00000
382 3.9908 -0.00000
383 4.0726 -0.00000
384 4.1675 -0.00000
385 4.3952 -0.00000
386 4.5652 -0.00000
387 4.6022 -0.00000
388 4.6300 -0.00000
389 4.6538 -0.00000
390 4.6691 -0.00000
391 4.7232 -0.00000
392 4.7604 -0.00000
393 4.7980 -0.00000
394 4.8208 -0.00000
395 4.8677 -0.00000
396 4.9356 0.00000
397 4.9566 0.00000
398 4.9831 0.00000
399 5.0060 0.00000
400 5.0271 0.00000
401 5.0404 0.00000
402 5.0876 0.00000
403 5.1037 0.00000
404 5.1346 0.00000
405 5.2186 0.00000
406 5.2415 0.00000
407 5.3643 0.00000
408 5.4123 0.00000
409 5.4603 0.00000
410 5.5274 0.00000
411 5.6006 0.00000
412 5.6610 0.00000
413 5.7012 0.00000
414 5.7972 0.00000
415 5.8733 0.00000
416 5.9390 0.00000
417 5.9831 0.00000
418 6.0787 0.00000
419 6.1456 0.00000
420 6.1687 0.00000
421 6.2105 0.00000
422 6.2744 0.00000
423 6.3231 0.00000
424 6.3563 0.00000
425 6.3626 0.00000
426 6.4280 0.00000
427 6.5094 0.00000
428 6.5589 0.00000
429 6.5912 0.00000
430 6.6682 0.00000
431 6.7003 0.00000
432 6.7154 0.00000
433 6.7284 0.00000
434 6.7756 0.00000
435 6.7903 0.00000
436 6.8499 0.00000
437 6.8801 0.00000
438 6.9128 0.00000
439 6.9321 0.00000
440 6.9957 0.00000
441 7.0002 0.00000
442 7.0317 0.00000
443 7.0761 0.00000
444 7.1320 0.00000
445 7.1416 0.00000
446 7.1748 0.00000
447 7.1927 0.00000
448 7.2226 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.451 -0.030 -0.314 -0.105 -0.003 -0.070
-4.356 2.232 0.285 0.052 0.240 0.067 0.003 0.046
-0.451 0.285 1.884 -0.201 0.247 0.204 -0.039 0.035
-0.030 0.052 -0.201 1.397 0.207 -0.039 0.119 0.027
-0.314 0.240 0.247 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3731.17139 114.04246 -2963.61286 -197.35601 2266.27779 1119.42385
Hartree 6048.54801 9692.92976 6536.84460 -318.22540 1157.87846 204.74912
E(xc) -2772.37118 -2774.45229 -2772.17448 0.97832 5.80404 4.90224
Local -10945.75548-18530.64612-12262.07910 542.20158 -3352.55696 -1244.51623
n-local -1260.15281 -1258.61305 -1257.79041 -8.15486 0.01682 -5.24829
augment 137.07925 139.35689 140.82237 -0.36799 2.26715 0.25844
Kinetic 11608.22630 11705.04240 11662.93660 -16.87073 -81.13829 -75.08852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7829182 -16.5255796 -19.2388897 2.2049229 -1.4509856 4.4805984
in kB -12.9021055 -10.7777210 -12.5472988 1.4380158 -0.9463098 2.9221752
external PRESSURE = -12.0757084 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.487E+02 -.128E+02 -.769E+02 0.522E+02 0.140E+02 0.792E+02 -.354E+01 -.113E+01 -.225E+01 0.187E-02 0.828E-03 0.419E-03
-.559E+02 0.707E+02 -.960E+02 0.564E+02 -.714E+02 0.966E+02 -.510E+00 0.656E+00 -.582E+00 0.682E-03 0.114E-02 0.222E-03
-.524E+02 -.252E+02 -.187E+02 0.530E+02 0.262E+02 0.185E+02 -.605E+00 -.106E+01 0.211E+00 -.363E-03 0.133E-02 0.103E-02
-.296E+02 -.329E+01 -.369E+01 0.332E+02 0.413E+01 0.632E+01 -.355E+01 -.838E+00 -.263E+01 0.153E-02 0.167E-02 0.149E-02
-.551E+02 -.761E+02 -.415E+01 0.552E+02 0.794E+02 0.248E+01 -.169E+00 -.339E+01 0.167E+01 -.102E-02 0.970E-03 0.114E-02
-.603E+02 -.767E+01 0.286E+01 0.597E+02 0.815E+01 -.400E+01 0.529E+00 -.477E+00 0.114E+01 -.899E-03 0.424E-03 -.994E-04
-.404E+02 0.110E+03 -.429E+02 0.400E+02 -.111E+03 0.427E+02 0.447E+00 0.108E+01 0.277E+00 -.576E-03 0.680E-03 -.175E-02
-.359E+02 0.149E+03 -.124E+03 0.357E+02 -.152E+03 0.126E+03 0.261E+00 0.293E+01 -.119E+01 0.843E-03 0.959E-03 -.151E-02
-.101E+02 0.702E+02 0.269E+02 0.757E+01 -.710E+02 -.304E+02 0.252E+01 0.804E+00 0.346E+01 0.251E-03 -.715E-03 -.209E-02
-.451E+02 0.227E+02 0.227E+02 0.422E+02 -.247E+02 -.256E+02 0.289E+01 0.194E+01 0.288E+01 -.627E-03 -.439E-03 -.138E-02
-.336E+02 0.229E+02 0.810E+01 0.349E+02 -.204E+02 -.255E+01 -.133E+01 -.252E+01 -.555E+01 -.854E-03 -.118E-02 -.457E-03
-.982E+02 -.435E+02 0.117E+03 0.997E+02 0.442E+02 -.118E+03 -.153E+01 -.687E+00 0.128E+01 0.149E-03 -.164E-03 -.409E-03
-.620E+02 -.900E+02 0.925E+02 0.640E+02 0.914E+02 -.931E+02 -.195E+01 -.145E+01 0.602E+00 -.114E-02 -.176E-02 0.452E-03
0.356E+02 -.360E+01 0.101E+03 -.357E+02 0.368E+00 -.108E+03 0.122E+00 0.324E+01 0.674E+01 0.321E-03 -.118E-02 0.905E-03
0.147E+03 0.607E+02 -.544E+01 -.148E+03 -.613E+02 0.649E+01 0.135E+01 0.606E+00 -.105E+01 0.942E-03 -.267E-02 -.134E-03
0.129E+03 0.997E+02 0.397E+01 -.131E+03 -.101E+03 -.395E+01 0.147E+01 0.909E+00 -.141E-01 0.441E-03 -.166E-02 0.567E-03
-.134E+02 -.725E+02 0.713E+02 0.171E+02 0.790E+02 -.695E+02 -.363E+01 -.654E+01 -.171E+01 -.162E-02 -.178E-02 0.158E-03
-.104E+03 0.100E+02 0.629E+02 0.106E+03 -.116E+02 -.632E+02 -.195E+01 0.161E+01 0.272E+00 0.634E-03 -.185E-02 -.611E-03
-.141E+03 -.166E+02 0.232E+02 0.143E+03 0.162E+02 -.236E+02 -.226E+01 0.414E+00 0.335E+00 0.263E-03 -.257E-03 -.992E-03
-.261E+02 -.223E+01 0.361E+02 0.235E+02 -.314E+01 -.393E+02 0.253E+01 0.537E+01 0.314E+01 -.238E-03 0.865E-04 -.641E-03
0.630E+02 -.841E+02 0.124E+02 -.644E+02 0.850E+02 -.117E+02 0.144E+01 -.843E+00 -.724E+00 0.899E-04 -.255E-03 -.191E-04
0.922E+02 -.606E+02 0.643E+02 -.942E+02 0.607E+02 -.643E+02 0.199E+01 -.612E-01 0.548E-01 -.145E-02 -.216E-02 0.367E-03
-.345E+02 -.162E+02 -.264E+02 0.354E+02 0.198E+02 0.287E+02 -.922E+00 -.353E+01 -.233E+01 0.135E-02 -.763E-03 -.144E-02
-.427E+02 0.292E+02 -.472E+02 0.437E+02 -.292E+02 0.481E+02 -.946E+00 -.386E-01 -.917E+00 0.109E-02 0.459E-03 -.967E-03
0.353E+02 -.470E+02 -.114E+02 -.357E+02 0.481E+02 0.118E+02 0.475E+00 -.110E+01 -.331E+00 -.998E-03 -.452E-03 -.120E-02
-.290E+02 -.312E+02 -.227E+02 0.306E+02 0.342E+02 0.256E+02 -.157E+01 -.296E+01 -.295E+01 -.188E-04 0.761E-03 -.233E-03
0.107E+03 -.650E+02 -.277E+01 -.109E+03 0.668E+02 0.149E+01 0.231E+01 -.180E+01 0.127E+01 -.233E-02 -.183E-03 0.136E-02
0.990E+02 -.195E+02 -.288E+02 -.999E+02 0.195E+02 0.281E+02 0.898E+00 0.123E-02 0.764E+00 -.131E-02 -.557E-03 0.194E-02
0.295E+02 0.531E+02 -.659E+02 -.291E+02 -.543E+02 0.658E+02 -.385E+00 0.125E+01 0.115E+00 0.125E-03 0.867E-03 0.693E-03
-.472E+02 0.840E+02 -.776E+02 0.496E+02 -.861E+02 0.793E+02 -.247E+01 0.215E+01 -.167E+01 0.128E-02 0.333E-04 -.106E-02
0.833E+02 0.261E+02 -.413E+02 -.854E+02 -.291E+02 0.388E+02 0.205E+01 0.298E+01 0.246E+01 -.104E-02 0.548E-03 0.847E-03
0.660E+02 0.173E+02 -.499E+02 -.673E+02 -.211E+02 0.482E+02 0.128E+01 0.373E+01 0.172E+01 -.158E-02 0.449E-03 0.475E-02
0.790E+02 -.561E+02 -.584E+02 -.749E+02 0.616E+02 0.592E+02 -.420E+01 -.549E+01 -.858E+00 -.234E-02 0.132E-02 0.173E-02
0.271E+02 0.596E+02 -.142E+03 -.267E+02 -.609E+02 0.145E+03 -.398E+00 0.133E+01 -.253E+01 -.262E-05 0.139E-02 0.338E-03
-.398E+02 0.546E+02 -.126E+03 0.408E+02 -.550E+02 0.127E+03 -.106E+01 0.474E+00 -.149E+01 -.150E-02 0.786E-03 -.908E-03
0.709E+02 0.121E+02 -.297E+01 -.762E+02 -.168E+02 0.272E+01 0.540E+01 0.469E+01 0.243E+00 -.886E-03 0.439E-03 0.231E-02
0.116E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.801E+02 0.620E+00 -.259E+01 0.215E+01 -.321E-02 0.190E-02 0.434E-02
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.818E+02 -.682E+02 0.108E+01 -.968E+00 0.206E+01 -.341E-02 0.263E-02 0.440E-02
-.419E+02 -.884E+01 -.548E+02 0.436E+02 0.111E+02 0.612E+02 -.169E+01 -.223E+01 -.639E+01 -.715E-03 -.480E-03 0.287E-03
-.163E+03 0.315E+01 0.267E+01 0.165E+03 -.379E+01 -.380E+01 -.202E+01 0.643E+00 0.113E+01 -.687E-04 0.566E-03 -.656E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.246E+02 -.219E+01 0.387E+00 -.135E+00 -.923E-04 0.108E-02 -.403E-03
-.768E+02 -.299E+02 0.198E+02 0.761E+02 0.289E+02 -.263E+02 0.705E+00 0.976E+00 0.650E+01 0.161E-03 0.122E-03 0.351E-03
0.807E+02 -.510E+02 -.401E+02 -.821E+02 0.515E+02 0.407E+02 0.141E+01 -.493E+00 -.655E+00 -.180E-03 -.524E-03 0.735E-03
0.130E+03 -.103E+02 -.152E+02 -.132E+03 0.105E+02 0.149E+02 0.213E+01 -.246E+00 0.301E+00 -.351E-03 -.148E-02 -.104E-02
-.294E+02 -.786E+01 -.353E+02 0.292E+02 0.983E+01 0.392E+02 0.231E+00 -.198E+01 -.389E+01 0.860E-03 -.857E-03 -.189E-03
0.484E+02 0.302E+02 0.855E+01 -.493E+02 -.305E+02 -.756E+01 0.820E+00 0.289E+00 -.987E+00 -.116E-03 0.631E-03 0.721E-03
-.523E+02 -.605E+02 0.583E+02 0.529E+02 0.615E+02 -.579E+02 -.636E+00 -.976E+00 -.471E+00 -.973E-03 0.108E-02 -.819E-03
-.405E+02 -.479E+02 0.125E+02 0.398E+02 0.485E+02 -.837E+01 0.742E+00 -.676E+00 -.409E+01 -.106E-02 0.195E-02 0.362E-03
-.103E+03 -.785E+02 0.989E+02 0.105E+03 0.803E+02 -.990E+02 -.243E+01 -.184E+01 0.117E+00 -.975E-03 0.170E-02 0.492E-03
-.195E+02 -.178E+02 0.919E+02 0.203E+02 0.177E+02 -.926E+02 -.787E+00 0.689E-01 0.617E+00 0.870E-03 0.761E-04 0.200E-03
0.114E+03 0.449E+02 0.795E+02 -.115E+03 -.456E+02 -.798E+02 0.899E+00 0.687E+00 0.310E+00 0.982E-03 -.111E-02 0.948E-03
0.139E+03 0.833E+02 0.270E+02 -.141E+03 -.855E+02 -.268E+02 0.258E+01 0.224E+01 -.254E+00 0.123E-02 -.235E-03 0.196E-03
0.746E+02 0.293E+02 0.627E+02 -.734E+02 -.305E+02 -.663E+02 -.122E+01 0.117E+01 0.359E+01 0.676E-03 -.586E-03 0.111E-02
-.177E+02 -.451E+02 0.120E+02 0.167E+02 0.485E+02 -.165E+02 0.993E+00 -.339E+01 0.452E+01 0.228E-02 0.134E-02 0.878E-03
0.372E+02 -.162E+02 -.691E+02 -.389E+02 0.179E+02 0.749E+02 0.170E+01 -.174E+01 -.572E+01 0.745E-03 -.290E-03 -.731E-04
0.161E+03 0.213E+02 0.524E+01 -.163E+03 -.221E+02 -.677E+01 0.243E+01 0.736E+00 0.153E+01 0.330E-02 -.146E-02 -.639E-03
0.157E+03 0.158E+02 -.277E+02 -.159E+03 -.164E+02 0.274E+02 0.153E+01 0.607E+00 0.249E+00 0.163E-02 -.933E-03 0.201E-02
-.151E+02 -.378E+02 -.259E+02 0.169E+02 0.360E+02 0.187E+02 -.178E+01 0.180E+01 0.727E+01 0.870E-03 -.304E-03 0.126E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.171E+01 -.709E+00 -.870E+00 0.232E-02 0.451E-03 0.128E-02
-.145E+03 -.394E+02 -.995E+02 0.147E+03 0.391E+02 0.999E+02 -.227E+01 0.272E+00 -.345E+00 0.188E-02 -.203E-03 -.116E-02
0.289E+01 -.252E+02 -.155E+02 -.891E+01 0.286E+02 0.179E+02 0.602E+01 -.344E+01 -.243E+01 0.856E-03 -.339E-04 0.229E-03
0.373E+02 -.371E+02 0.105E+03 -.378E+02 0.376E+02 -.107E+03 0.470E+00 -.537E+00 0.261E+01 0.106E-02 0.109E-04 0.110E-02
0.974E+02 -.622E+02 0.128E+03 -.983E+02 0.631E+02 -.129E+03 0.889E+00 -.927E+00 0.111E+01 0.122E-02 -.908E-03 -.154E-03
0.309E+02 0.405E+02 0.478E+02 -.272E+02 -.444E+02 -.509E+02 -.366E+01 0.387E+01 0.306E+01 -.134E-03 -.664E-03 0.141E-02
-.172E+02 0.506E+02 -.115E+03 0.171E+02 -.504E+02 0.116E+03 0.337E-01 -.205E+00 -.937E+00 0.392E-03 -.145E-02 0.400E-03
-.760E+02 0.543E+02 -.953E+02 0.770E+02 -.551E+02 0.964E+02 -.971E+00 0.793E+00 -.113E+01 -.976E-05 -.378E-03 0.938E-03
0.561E+02 -.149E+01 0.402E+02 -.578E+02 0.419E+01 -.374E+02 0.167E+01 -.270E+01 -.281E+01 0.753E-03 -.584E-03 -.659E-03
0.829E+02 0.516E+02 0.435E+02 -.841E+02 -.521E+02 -.431E+02 0.111E+01 0.554E+00 -.408E+00 0.413E-03 0.494E-04 0.119E-02
-.300E+02 -.228E+02 0.199E+02 0.302E+02 0.237E+02 -.192E+02 -.153E+00 -.958E+00 -.667E+00 0.600E-03 -.119E-02 0.503E-03
0.396E+02 -.100E+02 0.204E+02 -.420E+02 0.118E+02 -.173E+02 0.245E+01 -.176E+01 -.306E+01 0.725E-03 0.544E-03 -.153E-03
-.117E+03 -.447E+02 -.476E+01 0.119E+03 0.469E+02 0.469E+01 -.266E+01 -.212E+01 0.586E-01 -.343E-04 0.666E-03 0.165E-02
-.792E+02 0.191E+02 -.190E+02 0.803E+02 -.188E+02 0.186E+02 -.108E+01 -.255E+00 0.360E+00 0.150E-02 0.490E-03 -.631E-03
0.583E+02 0.927E+02 0.395E+00 -.589E+02 -.935E+02 -.113E+01 0.569E+00 0.762E+00 0.739E+00 -.929E-03 0.625E-03 0.411E-03
0.139E+03 0.972E+02 0.390E+02 -.142E+03 -.990E+02 -.392E+02 0.239E+01 0.178E+01 0.198E+00 0.361E-03 -.145E-03 0.246E-03
-.748E+01 0.756E+02 0.295E+01 0.994E+01 -.779E+02 -.564E+01 -.246E+01 0.225E+01 0.269E+01 0.672E-03 0.121E-03 0.249E-03
-.527E+02 0.452E+02 -.437E+02 0.539E+02 -.481E+02 0.408E+02 -.120E+01 0.289E+01 0.293E+01 0.953E-03 0.281E-03 0.158E-02
-.187E+02 0.121E+01 -.749E+02 0.157E+02 0.411E+01 0.769E+02 0.301E+01 -.532E+01 -.210E+01 0.874E-03 0.839E-03 0.481E-03
0.770E+02 0.657E+02 0.535E+02 -.787E+02 -.674E+02 -.549E+02 0.178E+01 0.163E+01 0.147E+01 0.147E-02 0.254E-03 0.149E-02
0.718E+02 0.626E+02 0.150E+02 -.739E+02 -.634E+02 -.153E+02 0.208E+01 0.817E+00 0.333E+00 0.188E-02 0.614E-03 0.897E-03
-.747E+02 0.333E+02 -.642E+02 0.780E+02 -.399E+02 0.629E+02 -.330E+01 0.657E+01 0.135E+01 0.450E-03 0.298E-03 -.889E-04
-.144E+03 -.661E+02 -.144E+03 0.146E+03 0.672E+02 0.145E+03 -.171E+01 -.119E+01 -.872E+00 0.258E-02 0.135E-02 0.676E-03
-.154E+03 -.241E+02 -.147E+03 0.157E+03 0.242E+02 0.149E+03 -.257E+01 -.107E+00 -.147E+01 0.172E-02 0.897E-03 0.877E-03
-.471E+02 -.560E+02 0.330E+02 0.441E+02 0.559E+02 -.369E+02 0.300E+01 0.877E-01 0.387E+01 -.219E-02 0.459E-02 0.156E-02
0.847E+00 -.715E+02 -.459E+02 -.169E+00 0.728E+02 0.478E+02 -.671E+00 -.121E+01 -.197E+01 -.276E-02 -.343E-03 0.116E-03
0.118E+03 0.211E+01 0.135E+02 -.120E+03 -.321E+01 -.127E+02 0.202E+01 0.110E+01 -.758E+00 -.130E-02 -.103E-02 0.163E-02
-.213E+02 0.863E+01 0.832E+02 0.250E+02 -.121E+02 -.796E+02 -.368E+01 0.349E+01 -.362E+01 -.700E-03 0.956E-03 0.209E-04
-.843E+02 -.707E+02 0.156E+03 0.858E+02 0.713E+02 -.158E+03 -.161E+01 -.615E+00 0.141E+01 -.272E-02 0.220E-02 0.240E-02
-.135E+03 -.557E+02 0.697E+02 0.139E+03 0.555E+02 -.698E+02 -.316E+01 0.204E+00 0.130E+00 -.281E-02 0.261E-02 0.441E-02
0.408E+02 -.234E+02 0.556E+02 -.414E+02 0.278E+02 -.581E+02 0.589E+00 -.440E+01 0.251E+01 -.199E-03 -.107E-02 -.121E-03
0.970E+01 -.262E+02 -.195E+02 -.104E+02 0.277E+02 0.194E+02 0.700E+00 -.152E+01 0.491E-01 0.299E-03 -.476E-03 -.558E-04
-.761E+02 0.748E+01 0.111E+03 0.762E+02 -.660E+01 -.112E+03 -.678E-01 -.877E+00 0.138E+01 0.174E-02 -.153E-03 -.831E-03
-.158E+02 -.255E+02 0.959E+02 0.134E+02 0.295E+02 -.975E+02 0.233E+01 -.400E+01 0.157E+01 0.141E-02 0.223E-03 0.153E-03
-.132E+03 0.539E+02 0.166E+03 0.132E+03 -.545E+02 -.169E+03 -.889E+00 0.604E+00 0.296E+01 0.199E-02 0.142E-03 -.379E-03
-.104E+03 0.532E+02 0.798E+02 0.105E+03 -.539E+02 -.805E+02 -.517E+00 0.733E+00 0.712E+00 0.105E-02 -.420E-03 -.633E-03
-.440E+02 -.363E+01 -.803E+02 0.442E+02 0.332E+01 0.811E+02 -.195E+00 0.324E+00 -.834E+00 0.600E-03 -.142E-04 -.126E-02
0.245E+02 -.377E+02 -.136E+03 -.261E+02 0.386E+02 0.138E+03 0.161E+01 -.869E+00 -.267E+01 0.287E-03 -.101E-02 -.805E-04
-.177E+02 0.204E+02 -.454E+02 0.199E+02 -.240E+02 0.465E+02 -.225E+01 0.361E+01 -.111E+01 0.171E-02 0.628E-03 0.188E-03
-.275E+02 0.708E+02 0.364E+02 0.300E+02 -.738E+02 -.340E+02 -.251E+01 0.304E+01 -.235E+01 0.121E-02 0.245E-04 -.122E-02
0.400E+02 -.336E+02 0.619E+02 -.432E+02 0.385E+02 -.642E+02 0.315E+01 -.490E+01 0.235E+01 0.125E-02 0.512E-03 -.108E-02
0.658E+02 0.831E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.609E+00 0.163E+01 0.112E+01 -.237E-03 0.709E-03 -.215E-02
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.989E+00 0.838E+00 0.173E+01 -.265E-03 -.107E-02 -.370E-03
0.181E+02 0.144E+02 0.305E+02 -.138E+02 -.199E+02 -.292E+02 -.431E+01 0.551E+01 -.135E+01 -.844E-03 -.174E-02 0.512E-04
-.939E+01 -.110E+03 -.659E+02 0.970E+01 0.112E+03 0.671E+02 -.312E+00 -.190E+01 -.126E+01 -.406E-03 -.516E-03 0.254E-03
-.455E+02 -.960E+02 -.718E+02 0.464E+02 0.967E+02 0.731E+02 -.913E+00 -.683E+00 -.136E+01 0.345E-03 0.269E-03 -.114E-02
0.633E+02 -.351E+01 0.328E+02 -.673E+02 0.544E+01 -.392E+02 0.407E+01 -.192E+01 0.648E+01 -.226E-03 -.144E-02 -.283E-03
0.113E+03 -.478E+02 -.868E+02 -.115E+03 0.488E+02 0.887E+02 0.187E+01 -.991E+00 -.190E+01 -.299E-02 -.896E-03 0.959E-04
0.109E+03 -.737E+02 -.419E+02 -.110E+03 0.744E+02 0.416E+02 0.978E+00 -.688E+00 0.329E+00 -.215E-02 0.168E-03 -.110E-02
0.461E+02 -.438E+02 0.304E+02 -.473E+02 0.447E+02 -.322E+02 0.128E+01 -.844E+00 0.176E+01 -.431E-03 0.138E-02 -.342E-03
-.271E+02 0.445E+02 0.590E+02 0.267E+02 -.442E+02 -.601E+02 0.316E+00 -.210E+00 0.109E+01 0.138E-02 0.172E-02 -.115E-02
-.614E+02 0.713E+02 0.544E+02 0.625E+02 -.717E+02 -.556E+02 -.107E+01 0.454E+00 0.124E+01 0.114E-02 0.392E-03 0.172E-03
0.109E+03 0.544E+01 0.629E+02 -.114E+03 -.522E+01 -.643E+02 0.505E+01 -.224E+00 0.144E+01 0.245E-02 0.175E-02 -.150E-02
-.131E+03 0.355E+02 -.825E+01 0.139E+03 -.367E+02 0.717E+01 -.829E+01 0.116E+01 0.109E+01 -.162E-03 0.153E-02 -.101E-02
-.406E+02 0.383E+02 0.495E+02 0.424E+02 -.399E+02 -.525E+02 -.175E+01 0.159E+01 0.305E+01 -.125E-02 -.184E-02 -.338E-02
0.831E+02 -.719E+02 -.120E+03 -.842E+02 0.744E+02 0.125E+03 0.106E+01 -.247E+01 -.471E+01 -.148E-02 -.618E-03 0.293E-02
-.968E+02 -.141E+02 0.725E+02 0.100E+03 0.130E+02 -.748E+02 -.352E+01 0.106E+01 0.234E+01 -.107E-02 -.672E-03 -.392E-02
0.706E+02 0.987E+00 -.743E+02 -.690E+02 -.236E+01 0.763E+02 -.162E+01 0.138E+01 -.198E+01 -.186E-02 -.115E-02 0.498E-02
0.314E+02 0.619E+02 0.117E+03 -.331E+02 -.636E+02 -.120E+03 0.170E+01 0.171E+01 0.356E+01 -.598E-04 -.209E-02 0.203E-02
-.609E+00 0.221E+02 -.136E+03 0.102E+01 -.226E+02 0.141E+03 -.394E+00 0.495E+00 -.540E+01 -.121E-02 0.274E-03 0.210E-02
0.936E+01 0.886E+02 0.826E+02 -.122E+02 -.954E+02 -.848E+02 0.287E+01 0.670E+01 0.228E+01 0.332E-02 -.240E-03 0.487E-04
0.653E+02 -.288E+02 0.680E+02 -.664E+02 0.294E+02 -.697E+02 0.107E+01 -.642E+00 0.177E+01 0.204E-02 0.230E-02 -.287E-02
0.134E+03 0.923E+01 0.201E+02 -.158E+03 -.244E+02 0.100E+02 0.246E+02 0.152E+02 -.301E+02 -.247E-02 -.915E-02 -.219E-02
0.645E+02 0.174E+03 -.168E+03 -.842E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.125E+02 0.122E-02 -.135E-02 0.249E-02
0.703E+02 -.186E+03 0.238E+03 -.806E+02 0.227E+03 -.273E+03 0.102E+02 -.413E+02 0.351E+02 0.498E-02 0.521E-02 0.835E-02
-.276E+02 0.286E+03 -.142E+03 0.365E+02 -.329E+03 0.176E+03 -.896E+01 0.433E+02 -.346E+02 0.334E-02 -.600E-02 -.104E-01
-.169E+03 -.277E+03 0.221E+02 0.183E+03 0.331E+03 -.295E+02 -.139E+02 -.534E+02 0.736E+01 -.522E-04 -.192E-02 -.588E-02
-.644E+02 -.242E+02 0.106E+03 0.845E+02 0.364E+02 -.143E+03 -.201E+02 -.122E+02 0.375E+02 -.341E-02 -.324E-02 0.237E-03
-.107E+03 0.248E+03 -.118E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.160E+02 0.124E-02 0.762E-03 -.793E-02
0.160E+03 -.643E+02 0.175E+03 -.198E+03 0.810E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 -.578E-02 0.183E-02 -.265E-02
-.116E+03 0.833E+02 -.249E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.178E+02 -.324E+02 -.227E-02 -.370E-02 0.158E-02
0.181E+03 -.205E+03 -.976E+02 -.214E+03 0.249E+03 0.882E+02 0.327E+02 -.442E+02 0.940E+01 -.762E-02 -.179E-02 0.181E-01
-.156E+03 -.249E+02 -.143E+03 0.187E+03 0.172E+02 0.171E+03 -.311E+02 0.769E+01 -.279E+02 0.578E-02 -.105E-02 -.193E-02
-.203E+02 0.216E+03 0.111E+02 -.667E+01 -.261E+03 -.213E+02 0.270E+02 0.459E+02 0.101E+02 0.699E-02 -.423E-02 0.923E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.346E+02 0.226E+02 -.449E-02 0.839E-02 -.191E-02
0.347E+03 0.131E+03 0.882E+01 -.397E+03 -.151E+03 0.827E+00 0.501E+02 0.200E+02 -.965E+01 0.869E-03 0.896E-03 0.262E-02
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.303E+03 -.318E+02 -.343E+01 -.407E+02 -.166E-01 0.159E-01 0.533E-02
-.212E+03 -.565E+02 -.195E+03 0.233E+03 0.826E+02 0.220E+03 -.210E+02 -.261E+02 -.251E+02 -.621E-02 0.712E-02 0.215E-02
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.132E+02 0.108E-02 0.186E-02 -.345E-02
-.112E+03 -.668E+02 0.193E+03 0.156E+03 0.921E+02 -.213E+03 -.442E+02 -.254E+02 0.196E+02 -.702E-02 -.752E-03 -.149E-02
0.218E+03 0.160E+03 0.158E+02 -.268E+03 -.179E+03 -.655E+01 0.506E+02 0.188E+02 -.926E+01 -.360E-02 -.347E-02 0.210E-02
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.157E+02 -.141E-02 -.577E-02 0.950E-02
0.112E+03 -.968E+02 -.954E+02 -.121E+03 0.124E+03 0.128E+03 0.830E+01 -.276E+02 -.331E+02 -.929E-02 -.168E-02 -.124E-02
0.219E+03 0.544E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.255E+02 0.104E+02 -.454E+02 -.229E-02 -.530E-02 -.485E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 0.115E-02 0.374E-02 0.225E-02
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.270E+02 -.411E+02 0.681E-02 0.506E-02 -.754E-03
-.124E+02 0.815E+02 0.274E+03 0.196E+02 -.809E+02 -.330E+03 -.723E+01 -.653E+00 0.558E+02 0.247E-02 -.106E-02 -.185E-02
-.107E+02 -.424E+02 0.242E+01 0.109E+02 0.479E+02 -.470E+01 -.218E+00 -.555E+01 0.228E+01 -.249E-03 -.267E-03 0.441E-03
-.436E+01 0.565E+02 -.477E+02 0.384E+01 -.619E+02 0.501E+02 0.523E+00 0.534E+01 -.246E+01 0.178E-04 -.164E-03 -.542E-03
-.425E+02 -.143E+02 0.545E+02 0.459E+02 0.158E+02 -.590E+02 -.338E+01 -.147E+01 0.457E+01 -.197E-03 -.177E-03 0.500E-04
-.247E+02 -.426E+02 0.189E+02 0.285E+02 0.470E+02 -.184E+02 -.386E+01 -.439E+01 -.443E+00 -.351E-03 -.304E-03 0.187E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.218E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 0.352E-04 -.749E-03 -.228E-03
0.567E+02 0.468E+02 -.294E+01 -.606E+02 -.511E+02 0.239E+01 0.395E+01 0.425E+01 0.557E+00 0.306E-03 -.176E-03 -.240E-03
-.350E+02 0.260E+02 0.195E+02 0.386E+02 -.303E+02 -.213E+02 -.360E+01 0.433E+01 0.180E+01 -.544E-03 0.258E-05 -.110E-03
-.642E+02 -.481E+01 -.133E+01 0.700E+02 0.500E+01 0.188E+01 -.585E+01 -.181E+00 -.553E+00 -.674E-04 -.257E-03 -.438E-03
0.291E+02 -.352E+02 -.114E+02 -.325E+02 0.395E+02 0.137E+02 0.335E+01 -.422E+01 -.227E+01 -.734E-05 -.132E-03 -.239E-03
0.442E+02 0.746E+00 0.175E+02 -.500E+02 -.155E+01 -.175E+02 0.579E+01 0.810E+00 0.202E-01 -.102E-03 -.453E-03 0.499E-05
0.399E+02 -.230E+02 0.241E+01 -.441E+02 0.264E+02 -.497E+01 0.414E+01 -.337E+01 0.255E+01 -.621E-03 -.254E-03 0.272E-03
-.238E+02 0.314E+02 -.249E+02 0.280E+02 -.347E+02 0.274E+02 -.426E+01 0.330E+01 -.251E+01 0.424E-03 -.528E-05 -.249E-03
-.228E+01 0.381E+02 -.615E+02 0.239E+01 -.426E+02 0.655E+02 -.106E+00 0.450E+01 -.397E+01 -.205E-04 0.112E-03 -.129E-03
-.432E+02 0.233E+02 -.560E+02 0.472E+02 -.235E+02 0.601E+02 -.408E+01 0.252E+00 -.416E+01 -.166E-04 -.125E-03 -.104E-03
0.324E+02 -.253E+02 0.334E+02 -.326E+02 0.300E+02 -.371E+02 0.255E+00 -.470E+01 0.370E+01 -.743E-03 0.236E-03 0.630E-03
0.408E+02 -.274E+02 0.351E+02 -.452E+02 0.280E+02 -.390E+02 0.438E+01 -.592E+00 0.393E+01 -.547E-03 0.398E-03 0.110E-02
-.562E+02 0.225E+01 0.158E+02 0.606E+02 -.363E+01 -.195E+02 -.433E+01 0.138E+01 0.371E+01 -.227E-03 0.152E-03 -.912E-04
-.713E+02 -.912E+01 -.118E+02 0.769E+02 0.931E+01 0.135E+02 -.562E+01 -.195E+00 -.165E+01 -.294E-03 0.277E-03 -.175E-03
0.456E+02 -.287E+02 -.236E+02 -.499E+02 0.303E+02 0.271E+02 0.431E+01 -.157E+01 -.357E+01 0.467E-03 -.246E-03 -.198E-03
0.753E+02 -.224E+01 0.940E+01 -.809E+02 0.187E+01 -.111E+02 0.560E+01 0.371E+00 0.166E+01 0.331E-03 -.272E-03 -.996E-04
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.470E+01 -.360E+01 0.258E+00 -.451E-03 0.306E-03 -.366E-04
0.487E+02 0.326E+02 -.591E+01 -.534E+02 -.362E+02 0.613E+01 0.469E+01 0.359E+01 -.224E+00 0.344E-04 -.238E-04 0.170E-03
0.657E+02 0.178E+02 0.129E+02 -.699E+02 -.200E+02 -.167E+02 0.415E+01 0.219E+01 0.377E+01 0.605E-03 -.337E-03 0.553E-05
0.657E+02 0.126E+02 -.850E+01 -.713E+02 -.129E+02 0.100E+02 0.558E+01 0.254E+00 -.153E+01 0.224E-03 -.260E-03 0.585E-03
-.623E+02 -.321E+02 -.497E+02 0.663E+02 0.338E+02 0.536E+02 -.401E+01 -.167E+01 -.387E+01 0.851E-04 -.153E-03 -.317E-03
-.713E+02 -.840E+01 -.316E+02 0.771E+02 0.815E+01 0.303E+02 -.577E+01 0.247E+00 0.130E+01 -.228E-03 0.498E-04 -.982E-04
0.118E+02 -.702E+01 0.424E+02 -.110E+02 0.732E+01 -.483E+02 -.750E+00 -.300E+00 0.589E+01 0.624E-03 -.802E-04 0.758E-05
0.486E+02 -.339E+02 0.473E+02 -.525E+02 0.367E+02 -.506E+02 0.386E+01 -.282E+01 0.331E+01 0.163E-03 -.108E-03 -.336E-03
-.183E+01 0.148E+02 -.596E+02 0.136E+01 -.145E+02 0.653E+02 0.469E+00 -.216E+00 -.568E+01 0.998E-04 -.306E-03 0.561E-04
-.376E+02 0.288E+02 -.384E+02 0.416E+02 -.315E+02 0.416E+02 -.399E+01 0.266E+01 -.319E+01 0.925E-04 -.782E-04 0.446E-03
-.405E+02 -.254E+02 -.975E+01 0.452E+02 0.290E+02 0.986E+01 -.472E+01 -.360E+01 -.104E+00 -.132E-04 -.218E-03 -.329E-04
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.338E+01 0.122E+00 -.157E-03 0.995E-04 0.211E-03
0.413E+02 0.312E+02 0.388E+02 -.446E+02 -.357E+02 -.413E+02 0.321E+01 0.446E+01 0.244E+01 0.472E-03 -.323E-03 0.427E-03
0.479E+02 0.297E+02 0.115E+02 -.539E+02 -.297E+02 -.124E+02 0.589E+01 0.583E-01 0.850E+00 -.193E-03 0.361E-03 0.317E-03
-.456E+02 -.334E+02 -.478E+02 0.484E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.279E+01 0.267E-04 -.331E-03 -.117E-03
-.681E+02 -.703E+01 -.524E+02 0.738E+02 0.639E+01 0.539E+02 -.576E+01 0.634E+00 -.155E+01 -.167E-03 0.407E-03 0.448E-03
0.601E+01 -.262E+02 -.577E+02 -.770E+01 0.279E+02 0.629E+02 0.169E+01 -.167E+01 -.518E+01 -.393E-03 -.138E-03 -.511E-04
0.734E+02 0.115E+02 -.155E+00 -.792E+02 -.123E+02 0.131E+01 0.573E+01 0.796E+00 -.115E+01 0.146E-03 -.992E-04 0.677E-05
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.705E+02 -.151E+01 -.250E+01 0.514E+01 -.277E-03 0.473E-03 0.100E-03
-.414E+02 -.185E+02 0.145E+02 0.472E+02 0.196E+02 -.155E+02 -.576E+01 -.110E+01 0.999E+00 0.474E-03 0.594E-03 0.559E-03
-.407E+02 0.216E+02 0.634E+02 0.430E+02 -.229E+02 -.687E+02 -.232E+01 0.134E+01 0.525E+01 0.530E-03 0.737E-04 0.367E-04
0.245E+02 -.178E+02 -.570E+02 -.269E+02 0.192E+02 0.622E+02 0.242E+01 -.137E+01 -.522E+01 -.345E-05 0.586E-05 -.128E-03
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.549E-01 0.504E+01 0.299E+01 -.158E-03 0.389E-03 -.484E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.353E+01 0.639E+00 0.463E+01 -.655E-04 -.234E-03 -.271E-04
-.221E+00 -.462E+02 -.372E+02 0.114E+00 0.513E+02 0.401E+02 0.113E+00 -.507E+01 -.293E+01 -.131E-03 0.357E-04 -.147E-04
-.279E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.505E+00 -.477E+01 0.956E-04 0.138E-03 -.969E-04
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.172E+02 0.500E+02 0.206E+01 -.136E+01 -.535E+01 -.744E-03 -.115E-03 -.450E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.482E+01 -.310E+01 -.457E+00 -.351E-03 0.276E-04 -.569E-03
-.143E+02 0.258E+02 0.250E+02 0.165E+02 -.273E+02 -.301E+02 -.220E+01 0.149E+01 0.508E+01 0.220E-03 0.409E-03 0.151E-03
-.400E+02 0.357E+02 0.211E+02 0.450E+02 -.386E+02 -.215E+02 -.495E+01 0.291E+01 0.493E+00 0.135E-04 0.194E-03 0.203E-03
0.560E+02 0.261E+01 0.316E+02 -.615E+02 -.446E+01 -.359E+02 0.557E+01 0.185E+01 0.433E+01 0.384E-03 0.230E-03 -.478E-04
0.992E+01 -.184E+02 0.176E+02 -.128E+02 0.202E+02 -.224E+02 0.292E+01 -.182E+01 0.484E+01 0.298E-03 0.591E-04 0.130E-03
-----------------------------------------------------------------------------------------------
0.892E+01 0.513E+01 0.605E+02 0.111E-11 -.686E-12 -.608E-12 -.891E+01 -.516E+01 -.605E+02 -.277E-01 0.833E-02 0.403E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67062 5.98942 11.87842 0.003709 -0.005338 0.004708
0.30093 6.68641 12.47433 0.001053 -0.000679 -0.001094
0.38961 7.95998 11.89393 -0.001623 -0.009658 -0.002484
12.84753 8.07517 10.86358 0.003253 0.002363 0.001576
1.31502 8.90261 12.32640 -0.001142 -0.005855 -0.003241
2.12882 8.48672 13.37336 0.003074 0.000376 0.004292
2.05384 7.20421 0.46497 -0.000585 0.001693 0.003042
1.14363 6.25243 0.02152 -0.000089 -0.003825 0.005657
2.90512 7.17445 1.68179 0.002061 0.001493 -0.002226
3.02375 9.31755 0.74271 0.004808 -0.003981 0.005089
3.67149 9.07010 3.10874 -0.003429 0.001644 0.006681
4.61062 10.08999 3.24758 -0.006700 -0.006802 0.002968
4.70130 10.80249 4.44468 -0.001017 -0.000345 0.000312
3.84543 10.47514 5.49452 -0.001234 -0.000214 -0.000807
2.91209 9.43857 5.36368 0.001218 0.004437 0.000225
2.82458 8.73685 4.17529 0.005068 0.006457 0.001374
4.49146 12.27746 7.01504 0.003883 0.007786 0.001708
5.87985 12.37796 7.04950 -0.003454 0.000352 0.001639
6.46256 0.03416 7.62715 -0.005499 0.003839 0.005994
5.65305 1.04210 8.15417 -0.001566 0.003416 -0.004876
4.26035 0.94894 8.07629 -0.003820 -0.003808 0.001900
3.68526 13.29989 7.50319 -0.001508 -0.005123 -0.001416
7.21201 2.06550 9.84698 0.006346 0.001080 0.010574
7.33253 3.43492 10.41850 0.009535 -0.007960 0.005999
6.37295 4.24988 9.81017 0.005031 0.004089 0.003173
5.68065 3.45297 8.77476 0.001636 -0.002298 0.001645
6.17445 5.58197 10.16039 0.002630 0.002912 -0.001466
7.05295 6.06368 11.12276 0.001458 -0.000189 -0.000807
8.03088 5.25553 11.70809 -0.000749 -0.010369 -0.000553
8.19591 3.90997 11.39987 -0.001872 -0.002902 0.001650
8.88922 6.10770 12.55817 0.000985 -0.000348 -0.004695
7.25203 7.45697 11.60342 -0.004445 0.002984 -0.008748
9.31601 8.56497 12.54692 -0.006269 0.000693 -0.000070
10.31642 8.50397 0.05225 0.006553 0.005861 -0.001207
11.30940 9.47368 0.08339 0.006726 0.007188 -0.004006
11.28397 10.52766 12.64443 -0.000150 0.004227 -0.002409
10.25016 10.63436 11.71448 0.009882 0.001480 -0.003949
9.26752 9.65151 11.65853 0.010509 -0.005988 -0.000923
12.64229 11.96781 0.42309 0.002532 -0.000327 0.004583
0.44399 12.09785 0.79803 -0.008051 0.001256 -0.003690
0.76475 12.49709 2.10125 -0.002933 -0.000020 -0.000811
13.27340 12.79907 2.99442 0.002848 -0.003610 -0.008586
11.93908 12.77626 2.56494 0.004448 0.002946 -0.000811
11.61859 12.34686 1.29357 0.002743 0.003288 -0.008323
12.61777 12.31943 5.28820 -0.001485 0.000727 -0.002050
12.67827 13.03059 6.57048 -0.018374 -0.010574 0.002769
0.19783 0.47535 6.50612 0.001085 -0.001978 0.001322
0.67874 0.52776 5.08058 -0.000883 0.001865 -0.001543
0.61915 1.16355 7.64143 0.000622 -0.002656 -0.009734
13.38665 0.96177 8.79033 -0.011212 -0.001911 0.000579
12.22073 0.20136 8.76506 -0.012403 -0.004221 0.003493
11.85352 12.89139 7.67530 -0.004122 0.000800 -0.000745
11.52218 0.31102 10.05829 -0.000466 0.001370 -0.006315
0.04779 1.48975 10.20424 -0.017034 -0.005880 0.006469
11.98490 1.47633 12.21818 -0.007711 0.003132 -0.004578
10.63350 1.48914 12.61215 0.006191 -0.001645 -0.005792
10.26295 1.93543 0.40886 -0.002600 -0.002502 -0.004200
11.23043 2.40225 1.29998 -0.011079 -0.000937 -0.003020
12.57706 2.36667 0.93081 -0.007127 -0.004383 -0.003490
12.95590 1.89573 13.14725 -0.000702 -0.002513 -0.002403
9.82857 3.39262 3.05955 -0.002161 -0.001900 0.002098
8.87666 4.03404 2.25982 -0.001358 0.003683 -0.009588
7.80913 4.71334 2.85380 0.000583 -0.001880 0.002876
7.68240 4.75552 4.24045 -0.010286 0.002099 0.015291
8.62868 4.09594 5.03783 0.002069 -0.002333 -0.004722
9.69036 3.41434 4.45586 0.006843 -0.001352 0.008416
5.44452 5.37609 5.40504 -0.009186 0.004313 0.001556
5.16367 6.51635 6.35266 -0.007678 -0.003300 -0.005002
6.27236 7.37109 6.34748 0.001878 0.005030 0.000331
7.22217 6.88329 5.32403 -0.013643 -0.000857 0.005866
6.41345 8.45228 7.21426 0.000808 0.001549 -0.004656
5.33988 8.65971 8.06858 -0.000793 0.002015 0.003761
4.18660 7.87369 8.02529 -0.005757 -0.006649 0.000504
4.06647 6.76904 7.17783 -0.004286 -0.000325 0.001415
3.18151 8.49682 8.93493 -0.003314 -0.001489 -0.006028
5.13801 9.75964 9.04189 -0.005464 0.004223 0.001705
3.07190 10.78831 10.00849 0.004360 0.002578 0.002876
1.70772 10.93958 9.73685 0.009303 -0.005096 -0.003602
1.03446 12.10609 10.08951 -0.002459 0.006632 0.002669
1.73377 13.18742 10.63345 -0.000589 0.003231 -0.000486
3.06477 12.99450 11.01857 -0.004564 -0.006385 0.000225
3.72708 11.80015 10.73276 -0.004662 0.002116 0.002450
1.50026 3.63650 10.04671 0.015291 -0.007219 -0.011931
0.09786 3.06474 10.20447 0.003772 0.006895 -0.000514
12.63748 3.59345 9.21883 0.020422 0.003385 -0.000297
13.03289 4.30892 8.13989 0.013608 0.003694 -0.001737
0.90417 4.53048 7.85877 -0.013781 -0.005511 -0.005456
1.86273 4.18015 8.74658 0.012729 0.013960 -0.009910
11.14418 5.87645 7.93376 0.004770 -0.011405 0.003279
10.92843 6.99945 7.01658 -0.000137 -0.004977 0.000811
11.57184 6.71523 5.80331 0.000576 0.000384 -0.002983
12.36409 5.47300 5.98984 -0.000813 0.000176 0.004345
11.44101 7.53990 4.68835 -0.003081 0.009194 -0.005092
10.67902 8.68426 4.90400 0.001113 0.002734 -0.006225
10.15452 9.01387 6.15577 0.001215 0.006768 0.000124
10.23737 8.17773 7.25685 -0.001560 0.007353 0.001048
9.37340 10.26010 6.03211 0.001014 0.002536 -0.004526
10.14648 9.66999 3.92605 0.002747 -0.004694 0.005921
8.65695 11.69532 4.14982 0.004603 -0.003387 0.010656
7.86074 11.58074 3.00614 0.003934 -0.000872 0.005998
7.06597 12.65085 2.59401 0.000086 -0.002846 0.000515
7.06951 0.36795 3.33957 0.005312 0.000962 -0.000105
7.91006 0.49578 4.45098 -0.001688 0.000068 -0.000193
8.70416 12.90686 4.85185 -0.000520 0.002343 -0.000586
5.61631 1.72467 1.94615 -0.001058 0.003296 -0.009441
4.42808 2.45255 2.05661 0.007601 0.000567 -0.008747
3.78137 2.86434 0.89413 -0.001575 0.003339 0.001128
4.30001 2.54439 13.10614 0.002759 -0.005556 0.009638
5.48507 1.81327 13.02043 -0.006756 0.002213 -0.003111
6.16304 1.41027 0.69978 -0.007924 0.004550 0.002334
12.13068 6.88237 10.96273 0.001956 -0.003374 0.001773
3.40638 8.49271 1.83634 0.001623 -0.004326 0.004552
6.21385 2.15230 8.84110 0.001996 0.011840 0.009296
8.45507 7.44597 12.35434 -0.007208 -0.002371 -0.003447
13.45350 13.01281 4.39298 0.006652 0.004110 0.020067
12.34611 1.05495 10.90329 0.012783 0.003402 -0.008218
6.75698 5.63148 4.90011 -0.008325 0.007363 0.000200
3.77917 9.66602 9.47329 0.010934 -0.003665 -0.002691
12.11308 5.04254 7.33813 -0.002600 0.001305 -0.000543
9.35299 10.57764 4.66995 0.004785 -0.009439 0.005266
3.80892 11.10427 6.71431 0.005397 0.006057 -0.001169
12.24546 4.86780 12.12466 0.003435 0.000191 -0.001810
12.60804 8.97929 10.07552 -0.005026 -0.001238 -0.005376
3.10457 6.24557 2.44962 -0.003259 0.002496 0.001405
3.33005 10.49101 0.60228 -0.002646 -0.002284 -0.002601
12.31568 11.47006 12.63868 0.001520 -0.000158 0.015218
7.79713 1.05118 10.18533 -0.001860 -0.004691 0.003215
4.81978 3.82973 7.99106 0.008795 -0.001904 -0.004216
9.80909 5.74403 13.27346 -0.003712 0.006524 -0.000950
6.54267 8.42886 11.39032 0.009164 0.004814 -0.004893
10.97801 2.78093 2.61124 0.002943 -0.003829 -0.007205
11.99883 11.29203 5.04526 -0.000041 0.001490 0.001546
1.51012 1.26166 4.57843 0.005891 -0.005763 0.000918
10.41004 13.32240 10.30487 0.001647 -0.000315 -0.002216
2.27041 3.70119 11.01172 -0.010280 -0.008030 -0.013613
1.22924 1.00376 10.84531 0.010518 -0.013459 0.002303
4.74725 4.42684 5.11356 -0.001461 -0.007610 -0.001532
8.22068 7.44279 4.89207 -0.004672 -0.004489 -0.002009
2.04369 8.09378 9.14746 0.005327 -0.000393 -0.001857
5.94872 10.60068 9.38340 -0.006337 0.004159 -0.001535
6.24078 1.43895 3.14719 0.006768 0.004348 0.000104
10.59651 5.67104 9.01566 -0.004996 -0.007397 -0.000081
13.11325 4.91127 5.21020 -0.006413 -0.003109 0.004367
8.81295 10.87519 6.93601 0.001065 -0.007646 0.002527
10.29251 9.69317 2.71878 -0.002663 -0.002211 0.002412
1.35701 9.90956 11.91726 0.002838 0.000724 -0.003271
1.04835 5.26685 0.47800 -0.001811 0.000664 0.002441
5.24571 10.35570 2.40518 0.007436 0.003633 0.004571
5.41659 11.61705 4.53803 0.005294 0.014877 0.005558
2.23587 9.22322 6.19129 -0.007094 0.008047 0.004056
2.07962 7.94930 4.06178 0.004390 0.007783 0.000896
6.52256 11.57192 6.70329 0.007690 -0.005285 -0.003598
7.54605 0.08732 7.71826 0.004189 0.005037 0.001604
3.63621 1.72997 8.50421 0.002853 0.000287 -0.000335
2.60759 13.15865 7.49572 -0.005242 0.000553 -0.001903
5.41461 6.20318 9.68911 -0.001841 0.003685 -0.004380
8.97318 3.29968 11.86060 -0.007909 0.003838 -0.003692
10.33377 7.69344 0.77266 0.005385 0.006418 0.005367
12.08306 9.42685 0.84794 0.005361 0.004153 0.006457
10.21028 11.48424 11.03605 0.004130 0.000343 -0.008756
8.46668 9.74179 10.92564 0.004006 -0.003273 -0.005864
1.23920 11.83738 0.10033 0.019119 -0.003005 -0.003037
1.80798 12.53098 2.41633 0.003446 -0.003483 0.011870
11.14234 13.07150 3.24701 -0.001437 -0.000637 0.002045
10.57887 12.27921 0.97778 -0.008285 0.000094 -0.005633
1.48524 1.82258 7.61078 0.009600 0.005802 0.002673
10.98724 12.22756 7.70591 0.008907 0.005504 -0.004057
9.87031 1.11292 11.93335 -0.004639 0.005851 0.001194
9.21398 1.89351 0.69958 -0.011739 0.004429 0.004541
13.33172 2.68399 1.65146 0.018859 0.005285 0.007165
0.47767 1.85564 12.89970 -0.002648 -0.001037 -0.010207
9.00530 4.07129 1.18157 -0.003776 -0.000042 -0.008153
7.08898 5.24579 2.23086 -0.000578 0.001761 -0.004773
8.53864 4.14107 6.12587 0.004611 0.002959 -0.009334
10.44195 2.91206 5.06706 -0.002283 0.000223 -0.003694
7.28674 9.10431 7.22502 -0.000632 0.001841 0.003421
3.17184 6.15024 7.15666 0.002716 -0.000597 -0.001851
1.13687 10.13681 9.27800 -0.014362 -0.003632 -0.003439
13.50376 12.12508 9.92649 -0.018575 0.007755 -0.000178
3.58977 0.32793 11.53483 0.009497 -0.002088 0.001570
4.76776 11.68691 11.02455 -0.006135 -0.010857 -0.005067
13.30775 3.36696 11.21438 -0.000742 0.001987 0.008385
11.58157 3.42832 9.42657 -0.013934 -0.002746 0.004346
1.17412 5.01130 6.91809 0.005154 -0.004312 0.000620
2.91547 4.39380 8.56420 -0.005329 -0.008068 -0.002333
11.87399 7.29210 3.71849 -0.002630 -0.000752 0.004178
9.78419 8.42058 8.21802 0.000006 -0.001789 0.012152
7.83897 10.64079 2.45515 -0.005473 0.001795 -0.002332
6.41051 12.53403 1.73235 -0.001358 0.003287 -0.001898
7.89514 1.43379 5.00225 0.006338 -0.001078 0.004024
9.33563 13.00303 5.73289 0.000912 -0.004537 0.002061
4.04551 2.70046 3.04772 -0.000793 0.005514 0.000136
2.86359 3.44871 0.97615 -0.003437 0.000712 0.002225
5.90076 1.53891 12.05039 -0.007230 -0.004871 0.005276
7.10119 0.86282 0.61817 -0.002283 -0.002666 -0.000810
11.34883 6.62854 10.35035 -0.005133 -0.002946 0.000428
3.77611 2.86869 12.20855 0.002029 -0.002307 0.008879
-----------------------------------------------------------------------------------
total drift: -0.023475 -0.025868 0.045257
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6149829215 eV
energy without entropy= -1428.6634778594 energy(sigma->0) = -1428.63114790
d Force = 0.2767229E-03[ 0.233E-03, 0.320E-03] d Energy = 0.2955598E-03-0.188E-04
d Force =-0.7255344E+00[-0.726E+00,-0.725E+00] d Ewald =-0.7255346E+00 0.207E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000296 1 .order -0.000277 -0.000320 -0.000233
(g-gl).g = 0.147E-02 g.g = 0.169E-02 gl.gl = 0.194E-02
g(Force) = 0.169E-02 g(Stress)= 0.000E+00 ortho =-0.195E-03
gamma = 0.75786
trial = 0.20761
opt step = 0.76714 (harmonic = 0.76714) maximal distance =0.00222734
next E = -1428.615279 (d E = -0.00059)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4256651E-03 (-0.3399704E-01)
number of electron 691.9999989 magnetization
augmentation part 29.5074077 magnetization
free energy = -0.142861456317E+04 energy without entropy= -0.142866303268E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.5850764E-03 (-0.7338157E-03)
number of electron 691.9999989 magnetization
augmentation part 29.5073514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
0.9451
free energy = -0.142861514824E+04 energy without entropy= -0.142866365325E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4147447E-04 (-0.1950323E-04)
number of electron 691.9999989 magnetization
augmentation part 29.5075610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
0.9695 2.0281
free energy = -0.142861510677E+04 energy without entropy= -0.142866362212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1386201E-05 (-0.9624104E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5075610 magnetization
free energy = -0.142861510538E+04 energy without entropy= -0.142866361966E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1513 2 -55.2426 3 -55.2599 4 -57.1716 5 -55.1051
6 -55.3088 7 -55.3249 8 -55.2095 9 -57.2458 10 -57.2677
11 -55.3588 12 -54.4445 13 -54.3267 14 -55.8772 15 -54.3792
16 -54.4955 17 -55.6871 18 -54.2668 19 -54.3644 20 -55.4123
21 -54.4174 22 -54.2559 23 -57.4296 24 -55.5405 25 -55.5380
26 -57.4774 27 -55.4411 28 -55.5464 29 -55.5128 30 -55.3622
31 -57.4090 32 -57.4532 33 -55.3284 34 -54.1331 35 -54.0857
36 -55.4439 37 -53.8948 38 -54.1569 39 -55.5860 40 -54.1533
41 -54.3227 42 -55.2713 43 -54.2824 44 -54.1386 45 -57.3174
46 -55.3437 47 -55.4258 48 -57.3136 49 -55.2955 50 -55.4979
51 -55.2652 52 -55.2135 53 -56.9571 54 -57.5112 55 -55.3888
56 -54.2162 57 -54.3057 58 -55.7149 59 -54.1911 60 -54.2900
61 -55.9976 62 -54.4039 63 -54.5797 64 -55.4222 65 -54.6837
66 -54.5259 67 -57.2363 68 -55.4063 69 -55.4051 70 -57.2957
71 -55.2441 72 -55.3490 73 -55.3972 74 -55.3291 75 -57.3415
76 -57.1829 77 -55.3265 78 -54.1867 79 -54.2394 80 -55.7647
81 -54.1501 82 -54.2041 83 -56.4606 84 -55.0483 85 -55.0417
86 -56.0560 87 -55.1929 88 -54.6315 89 -57.8791 90 -55.6080
91 -55.6157 92 -57.7309 93 -55.4234 94 -55.4492 95 -55.4312
96 -55.4088 97 -57.3556 98 -57.3004 99 -55.4559 100 -54.5551
101 -54.4424 102 -55.8733 103 -54.3241 104 -54.5325 105 -55.4732
106 -53.8009 107 -53.8620 108 -53.6675 109 -53.9936 110 -54.0597
111 -70.2705 112 -70.6224 113 -70.9174 114 -70.8774 115 -70.7017
116 -70.5788 117 -70.6127 118 -70.7089 119 -71.2003 120 -70.8027
121 -77.2693 122 -75.8443 123 -75.8145 124 -75.9472 125 -76.0050
126 -76.8713 127 -76.0994 128 -76.2009 129 -76.1501 130 -76.1566
131 -77.3144 132 -76.0950 133 -75.9496 134 -75.5392 135 -75.7574
136 -77.1997 137 -75.8662 138 -76.0279 139 -76.0282 140 -75.8885
141 -77.1419 142 -76.6990 143 -76.4518 144 -76.0699 145 -75.9904
146 -37.9642 147 -38.1143 148 -37.6273 149 -37.6385 150 -37.7628
151 -37.7738 152 -37.4843 153 -37.5087 154 -37.7499 155 -37.6560
156 -38.4154 157 -38.2223 158 -37.2959 159 -37.4235 160 -36.9684
161 -37.2955 162 -37.3478 163 -37.4301 164 -37.5809 165 -37.4486
166 -38.2997 167 -38.1264 168 -37.2503 169 -37.7330 170 -37.4197
171 -37.4437 172 -37.6385 173 -37.7390 174 -38.0456 175 -37.8808
176 -38.1773 177 -38.2700 178 -37.2798 179 -37.6900 180 -37.3798
181 -37.2117 182 -37.8926 183 -38.1206 184 -38.1920 185 -37.7547
186 -38.3363 187 -38.3715 188 -37.7112 189 -37.7566 190 -37.6075
191 -37.8221 192 -36.8904 193 -37.0511 194 -37.3460 195 -37.5803
196 -39.8454 197 -36.8249
E-fermi : -0.4009 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9907 2.00000
2 -22.6753 2.00000
3 -22.6621 2.00000
4 -22.6296 2.00000
5 -22.6219 2.00000
6 -22.5765 2.00000
7 -22.5675 2.00000
8 -22.5359 2.00000
9 -22.4654 2.00000
10 -22.4468 2.00000
11 -22.4031 2.00000
12 -22.4006 2.00000
13 -22.3601 2.00000
14 -22.2915 2.00000
15 -22.2242 2.00000
16 -22.1044 2.00000
17 -22.0869 2.00000
18 -21.9794 2.00000
19 -21.9366 2.00000
20 -21.8971 2.00000
21 -21.8884 2.00000
22 -21.8676 2.00000
23 -21.8022 2.00000
24 -21.7387 2.00000
25 -21.4822 2.00000
26 -20.2783 2.00000
27 -19.9554 2.00000
28 -19.8908 2.00000
29 -19.8744 2.00000
30 -19.7767 2.00000
31 -19.7380 2.00000
32 -19.7362 2.00000
33 -19.7028 2.00000
34 -19.6593 2.00000
35 -19.3821 2.00000
36 -18.1662 2.00000
37 -18.1069 2.00000
38 -17.9745 2.00000
39 -17.9385 2.00000
40 -17.7546 2.00000
41 -17.2844 2.00000
42 -17.1375 2.00000
43 -17.1194 2.00000
44 -16.9789 2.00000
45 -16.9075 2.00000
46 -16.8489 2.00000
47 -16.7708 2.00000
48 -16.6937 2.00000
49 -16.5957 2.00000
50 -16.4069 2.00000
51 -16.0238 2.00000
52 -15.9581 2.00000
53 -15.8658 2.00000
54 -15.7574 2.00000
55 -15.6243 2.00000
56 -15.3642 2.00000
57 -15.2751 2.00000
58 -15.2559 2.00000
59 -15.0720 2.00000
60 -15.0108 2.00000
61 -14.9915 2.00000
62 -14.7848 2.00000
63 -14.7544 2.00000
64 -14.7263 2.00000
65 -14.4262 2.00000
66 -14.3387 2.00000
67 -14.2975 2.00000
68 -14.2232 2.00000
69 -14.2006 2.00000
70 -14.1787 2.00000
71 -14.0886 2.00000
72 -14.0337 2.00000
73 -13.9920 2.00000
74 -13.9755 2.00000
75 -13.9308 2.00000
76 -13.8728 2.00000
77 -13.7161 2.00000
78 -13.6474 2.00000
79 -13.4951 2.00000
80 -13.3892 2.00000
81 -13.0454 2.00000
82 -12.9232 2.00000
83 -12.8865 2.00000
84 -12.7890 2.00000
85 -12.6651 2.00000
86 -12.5692 2.00000
87 -12.5546 2.00000
88 -12.5074 2.00000
89 -12.4499 2.00000
90 -12.2892 2.00000
91 -12.1742 2.00000
92 -12.0038 2.00000
93 -11.9706 2.00000
94 -11.7457 2.00000
95 -11.7088 2.00000
96 -11.6245 2.00000
97 -11.4655 2.00000
98 -11.4526 2.00000
99 -11.3248 2.00000
100 -11.2123 2.00000
101 -11.1713 2.00000
102 -11.0741 2.00000
103 -11.0454 2.00000
104 -10.9989 2.00000
105 -10.9771 2.00000
106 -10.9030 2.00000
107 -10.8371 2.00000
108 -10.6914 2.00000
109 -10.6521 2.00000
110 -10.5732 2.00000
111 -10.5496 2.00000
112 -10.5303 2.00000
113 -10.4239 2.00000
114 -10.3798 2.00000
115 -10.3393 2.00000
116 -10.2730 2.00000
117 -10.2678 2.00000
118 -10.2052 2.00000
119 -10.1865 2.00000
120 -10.1058 2.00000
121 -10.0558 2.00000
122 -10.0067 2.00000
123 -9.9216 2.00000
124 -9.8016 2.00000
125 -9.7146 2.00000
126 -9.5734 2.00000
127 -9.4741 2.00000
128 -9.4215 2.00000
129 -9.3302 2.00000
130 -9.2204 2.00000
131 -9.1778 2.00000
132 -9.1179 2.00000
133 -9.0989 2.00000
134 -9.0442 2.00000
135 -8.9509 2.00000
136 -8.8618 2.00000
137 -8.8201 2.00000
138 -8.8041 2.00000
139 -8.7900 2.00000
140 -8.7078 2.00000
141 -8.6978 2.00000
142 -8.4678 2.00000
143 -8.4053 2.00000
144 -8.3517 2.00000
145 -8.2831 2.00000
146 -8.1406 2.00000
147 -8.1060 2.00000
148 -8.0821 2.00000
149 -8.0127 2.00000
150 -7.9056 2.00000
151 -7.8633 2.00000
152 -7.8450 2.00000
153 -7.7982 2.00000
154 -7.7884 2.00000
155 -7.7139 2.00000
156 -7.6717 2.00000
157 -7.6273 2.00000
158 -7.5735 2.00000
159 -7.5270 2.00000
160 -7.4265 2.00000
161 -7.3906 2.00000
162 -7.3455 2.00000
163 -7.2997 2.00000
164 -7.2163 2.00000
165 -7.1956 2.00000
166 -7.1595 2.00000
167 -7.1404 2.00000
168 -7.1217 2.00000
169 -7.1164 2.00000
170 -7.0999 2.00000
171 -7.0546 2.00000
172 -7.0338 2.00000
173 -7.0225 2.00000
174 -7.0037 2.00000
175 -6.9632 2.00000
176 -6.9364 2.00000
177 -6.9134 2.00000
178 -6.8898 2.00000
179 -6.8558 2.00000
180 -6.8232 2.00000
181 -6.8135 2.00000
182 -6.7958 2.00000
183 -6.7488 2.00000
184 -6.7426 2.00000
185 -6.6912 2.00000
186 -6.6861 2.00000
187 -6.6596 2.00000
188 -6.6373 2.00000
189 -6.5903 2.00000
190 -6.5732 2.00000
191 -6.5246 2.00000
192 -6.4782 2.00000
193 -6.4605 2.00000
194 -6.4395 2.00000
195 -6.3991 2.00000
196 -6.3805 2.00000
197 -6.3779 2.00000
198 -6.3557 2.00000
199 -6.3360 2.00000
200 -6.2937 2.00000
201 -6.2697 2.00000
202 -6.2270 2.00000
203 -6.1975 2.00000
204 -6.1818 2.00000
205 -6.1464 2.00000
206 -6.1270 2.00000
207 -6.1062 2.00000
208 -6.0974 2.00000
209 -6.0514 2.00000
210 -6.0289 2.00000
211 -6.0053 2.00000
212 -5.9939 2.00000
213 -5.9514 2.00000
214 -5.9435 2.00000
215 -5.9201 2.00000
216 -5.9064 2.00000
217 -5.8905 2.00000
218 -5.8694 2.00000
219 -5.8523 2.00000
220 -5.8267 2.00000
221 -5.7983 2.00000
222 -5.7686 2.00000
223 -5.7559 2.00000
224 -5.7122 2.00000
225 -5.6934 2.00000
226 -5.6822 2.00000
227 -5.6385 2.00000
228 -5.6184 2.00000
229 -5.5769 2.00000
230 -5.5510 2.00000
231 -5.5325 2.00000
232 -5.5192 2.00000
233 -5.5164 2.00000
234 -5.4617 2.00000
235 -5.4517 2.00000
236 -5.3996 2.00000
237 -5.3791 2.00000
238 -5.3584 2.00000
239 -5.3289 2.00000
240 -5.3103 2.00000
241 -5.2857 2.00000
242 -5.2568 2.00000
243 -5.2399 2.00000
244 -5.2086 2.00000
245 -5.1901 2.00000
246 -5.1788 2.00000
247 -5.1196 2.00000
248 -5.1021 2.00000
249 -5.0938 2.00000
250 -5.0772 2.00000
251 -5.0573 2.00000
252 -5.0120 2.00000
253 -4.9808 2.00000
254 -4.9658 2.00000
255 -4.9401 2.00000
256 -4.9195 2.00000
257 -4.8526 2.00000
258 -4.8425 2.00000
259 -4.8192 2.00000
260 -4.7841 2.00000
261 -4.7701 2.00000
262 -4.7380 2.00000
263 -4.6950 2.00000
264 -4.6441 2.00000
265 -4.6307 2.00000
266 -4.5635 2.00000
267 -4.4929 2.00000
268 -4.4007 2.00000
269 -4.3431 2.00000
270 -4.3174 2.00000
271 -4.2950 2.00000
272 -4.1470 2.00000
273 -4.1459 2.00000
274 -4.1117 2.00000
275 -4.0809 2.00000
276 -3.9934 2.00000
277 -3.9925 2.00000
278 -3.8707 2.00000
279 -3.8167 2.00000
280 -3.7137 2.00000
281 -3.6086 2.00000
282 -3.5669 2.00000
283 -3.4535 2.00000
284 -3.4460 2.00000
285 -3.4250 2.00000
286 -3.4083 2.00000
287 -3.2706 2.00000
288 -3.1375 2.00000
289 -3.0659 2.00000
290 -2.9884 2.00000
291 -2.9349 2.00000
292 -2.9075 2.00000
293 -2.8739 2.00000
294 -2.8719 2.00000
295 -2.8492 2.00000
296 -2.8130 2.00000
297 -2.7856 2.00000
298 -2.7566 2.00000
299 -2.7449 2.00000
300 -2.6834 2.00000
301 -2.6385 2.00000
302 -2.6286 2.00000
303 -2.6013 2.00000
304 -2.5639 2.00000
305 -2.5168 2.00000
306 -2.4948 2.00000
307 -2.4755 2.00000
308 -2.3925 2.00000
309 -2.3795 2.00000
310 -2.3748 2.00000
311 -2.3585 2.00000
312 -2.3216 2.00000
313 -2.3032 2.00000
314 -2.2936 2.00000
315 -2.2381 2.00000
316 -2.2230 2.00000
317 -2.1919 2.00000
318 -2.0786 2.00000
319 -1.9920 2.00000
320 -1.9398 2.00000
321 -1.8974 2.00000
322 -1.8645 2.00000
323 -1.8507 2.00000
324 -1.8189 2.00000
325 -1.8073 2.00000
326 -1.7949 2.00000
327 -1.7785 2.00000
328 -1.7477 2.00000
329 -1.6901 2.00000
330 -1.6483 2.00000
331 -1.6431 2.00000
332 -1.5656 2.00000
333 -1.5562 2.00000
334 -1.5087 2.00000
335 -1.4996 2.00000
336 -1.4716 2.00000
337 -1.4571 2.00000
338 -1.4147 2.00000
339 -1.3937 2.00000
340 -1.3194 2.00000
341 -1.2121 2.00000
342 -0.9016 2.00228
343 -0.7293 2.04228
344 -0.6531 2.07053
345 -0.5592 1.97557
346 -0.5380 1.90934
347 0.4872 -0.00000
348 0.5875 -0.00000
349 0.7842 -0.00000
350 0.8413 -0.00000
351 1.0235 -0.00000
352 1.1491 -0.00000
353 1.6047 -0.00000
354 1.6214 -0.00000
355 1.7692 -0.00000
356 1.7944 -0.00000
357 1.8443 -0.00000
358 1.9099 -0.00000
359 1.9263 -0.00000
360 2.1109 -0.00000
361 2.1729 -0.00000
362 2.6817 -0.00000
363 2.9166 -0.00000
364 3.0151 -0.00000
365 3.0251 -0.00000
366 3.0787 -0.00000
367 3.1682 -0.00000
368 3.1905 -0.00000
369 3.2267 -0.00000
370 3.3036 -0.00000
371 3.3154 -0.00000
372 3.3570 -0.00000
373 3.3821 -0.00000
374 3.4764 -0.00000
375 3.5449 -0.00000
376 3.5482 -0.00000
377 3.5866 -0.00000
378 3.6127 -0.00000
379 3.6868 -0.00000
380 3.7774 -0.00000
381 3.8134 -0.00000
382 3.9907 -0.00000
383 4.0716 -0.00000
384 4.1673 -0.00000
385 4.3946 -0.00000
386 4.5649 -0.00000
387 4.6023 -0.00000
388 4.6301 -0.00000
389 4.6537 -0.00000
390 4.6695 -0.00000
391 4.7231 -0.00000
392 4.7616 -0.00000
393 4.7986 -0.00000
394 4.8213 -0.00000
395 4.8680 -0.00000
396 4.9356 0.00000
397 4.9568 0.00000
398 4.9828 0.00000
399 5.0059 0.00000
400 5.0271 0.00000
401 5.0402 0.00000
402 5.0877 0.00000
403 5.1040 0.00000
404 5.1348 0.00000
405 5.2181 0.00000
406 5.2418 0.00000
407 5.3637 0.00000
408 5.4118 0.00000
409 5.4600 0.00000
410 5.5273 0.00000
411 5.6007 0.00000
412 5.6607 0.00000
413 5.7009 0.00000
414 5.7973 0.00000
415 5.8732 0.00000
416 5.9388 0.00000
417 5.9830 0.00000
418 6.0786 0.00000
419 6.1450 0.00000
420 6.1686 0.00000
421 6.2105 0.00000
422 6.2743 0.00000
423 6.3231 0.00000
424 6.3564 0.00000
425 6.3625 0.00000
426 6.4286 0.00000
427 6.5096 0.00000
428 6.5594 0.00000
429 6.5907 0.00000
430 6.6686 0.00000
431 6.7004 0.00000
432 6.7153 0.00000
433 6.7282 0.00000
434 6.7763 0.00000
435 6.7906 0.00000
436 6.8507 0.00000
437 6.8800 0.00000
438 6.9133 0.00000
439 6.9333 0.00000
440 6.9956 0.00000
441 7.0005 0.00000
442 7.0315 0.00000
443 7.0765 0.00000
444 7.1320 0.00000
445 7.1418 0.00000
446 7.1752 0.00000
447 7.1925 0.00000
448 7.2224 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.454 -0.030 -0.314 -0.106 -0.003 -0.070
-4.358 2.233 0.287 0.051 0.241 0.067 0.003 0.046
-0.454 0.287 1.885 -0.201 0.248 0.204 -0.039 0.035
-0.030 0.051 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.314 0.241 0.248 0.207 1.529 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3728.90715 114.31759 -2964.19612 -196.41396 2265.71095 1120.59826
Hartree 6050.41884 9693.60450 6536.31896 -317.84905 1157.40441 205.43607
E(xc) -2772.36106 -2774.44646 -2772.16530 0.98029 5.80387 4.90464
Local -10949.82329-18531.69407-12261.00165 541.00017 -3351.51717 -1246.28859
n-local -1260.12281 -1258.59927 -1257.75600 -8.15803 0.02017 -5.24208
augment 137.07205 139.35832 140.81927 -0.37070 2.26678 0.25469
Kinetic 11608.06081 11705.16759 11662.88398 -16.94993 -81.14329 -75.17047
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8482176 -16.4774174 -19.2824540 2.2387914 -1.4542844 4.4925144
in kB -12.9446928 -10.7463103 -12.5757108 1.4601042 -0.9484612 2.9299466
external PRESSURE = -12.0889046 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.489E+02 -.129E+02 -.771E+02 0.524E+02 0.141E+02 0.793E+02 -.354E+01 -.113E+01 -.225E+01 -.866E-03 -.561E-02 0.182E-02
-.560E+02 0.707E+02 -.960E+02 0.565E+02 -.714E+02 0.966E+02 -.507E+00 0.655E+00 -.579E+00 -.190E-03 -.234E-02 -.246E-05
-.525E+02 -.251E+02 -.187E+02 0.531E+02 0.262E+02 0.185E+02 -.607E+00 -.106E+01 0.213E+00 0.159E-02 -.236E-02 -.833E-03
-.298E+02 -.343E+01 -.374E+01 0.333E+02 0.429E+01 0.635E+01 -.355E+01 -.839E+00 -.263E+01 0.280E-02 -.327E-02 0.104E-02
-.551E+02 -.760E+02 -.415E+01 0.553E+02 0.794E+02 0.247E+01 -.166E+00 -.338E+01 0.167E+01 0.119E-02 -.495E-03 -.130E-02
-.603E+02 -.766E+01 0.293E+01 0.598E+02 0.813E+01 -.406E+01 0.528E+00 -.477E+00 0.115E+01 0.113E-02 -.515E-03 0.108E-02
-.404E+02 0.110E+03 -.428E+02 0.399E+02 -.111E+03 0.426E+02 0.441E+00 0.108E+01 0.268E+00 0.276E-03 -.121E-02 0.220E-02
-.360E+02 0.149E+03 -.124E+03 0.357E+02 -.152E+03 0.126E+03 0.264E+00 0.293E+01 -.118E+01 -.770E-03 -.157E-02 0.564E-03
-.100E+02 0.703E+02 0.271E+02 0.752E+01 -.711E+02 -.305E+02 0.252E+01 0.809E+00 0.346E+01 -.138E-03 -.688E-03 0.323E-02
-.451E+02 0.228E+02 0.228E+02 0.422E+02 -.247E+02 -.257E+02 0.288E+01 0.194E+01 0.287E+01 0.566E-03 0.344E-04 0.248E-02
-.336E+02 0.230E+02 0.816E+01 0.349E+02 -.205E+02 -.262E+01 -.133E+01 -.252E+01 -.555E+01 -.105E-02 -.647E-04 -.786E-03
-.982E+02 -.435E+02 0.117E+03 0.998E+02 0.442E+02 -.118E+03 -.152E+01 -.678E+00 0.128E+01 -.168E-02 -.240E-03 0.571E-04
-.620E+02 -.899E+02 0.926E+02 0.640E+02 0.914E+02 -.932E+02 -.195E+01 -.145E+01 0.605E+00 -.892E-03 0.151E-03 -.136E-02
0.355E+02 -.365E+01 0.101E+03 -.356E+02 0.418E+00 -.108E+03 0.122E+00 0.324E+01 0.674E+01 -.134E-02 -.344E-03 -.341E-02
0.147E+03 0.607E+02 -.540E+01 -.148E+03 -.613E+02 0.645E+01 0.135E+01 0.604E+00 -.105E+01 -.206E-02 -.373E-04 -.105E-02
0.129E+03 0.996E+02 0.393E+01 -.131E+03 -.101E+03 -.390E+01 0.147E+01 0.917E+00 -.813E-02 -.605E-03 0.737E-03 -.145E-02
-.135E+02 -.725E+02 0.713E+02 0.171E+02 0.791E+02 -.696E+02 -.363E+01 -.654E+01 -.171E+01 -.911E-04 0.227E-02 -.141E-02
-.104E+03 0.100E+02 0.630E+02 0.106E+03 -.116E+02 -.632E+02 -.194E+01 0.161E+01 0.269E+00 -.912E-03 0.831E-03 -.160E-02
-.141E+03 -.166E+02 0.232E+02 0.143E+03 0.162E+02 -.235E+02 -.226E+01 0.415E+00 0.336E+00 -.764E-04 0.331E-04 -.724E-03
-.261E+02 -.224E+01 0.361E+02 0.236E+02 -.313E+01 -.392E+02 0.254E+01 0.537E+01 0.314E+01 -.886E-03 0.131E-03 -.948E-04
0.630E+02 -.842E+02 0.124E+02 -.644E+02 0.850E+02 -.116E+02 0.144E+01 -.839E+00 -.718E+00 -.883E-03 -.274E-03 -.116E-02
0.922E+02 -.606E+02 0.643E+02 -.941E+02 0.606E+02 -.643E+02 0.198E+01 -.600E-01 0.549E-01 0.292E-03 0.103E-02 -.120E-02
-.345E+02 -.160E+02 -.265E+02 0.355E+02 0.195E+02 0.288E+02 -.923E+00 -.353E+01 -.233E+01 -.406E-03 0.412E-03 0.118E-02
-.427E+02 0.291E+02 -.472E+02 0.436E+02 -.291E+02 0.482E+02 -.948E+00 -.337E-01 -.918E+00 0.977E-04 0.223E-03 0.103E-02
0.353E+02 -.469E+02 -.114E+02 -.358E+02 0.480E+02 0.117E+02 0.471E+00 -.110E+01 -.334E+00 0.136E-02 -.845E-03 0.290E-03
-.291E+02 -.313E+02 -.228E+02 0.307E+02 0.342E+02 0.258E+02 -.157E+01 -.296E+01 -.295E+01 0.207E-02 -.925E-03 0.160E-02
0.107E+03 -.650E+02 -.273E+01 -.109E+03 0.668E+02 0.146E+01 0.231E+01 -.180E+01 0.128E+01 0.164E-02 -.656E-03 -.661E-03
0.990E+02 -.194E+02 -.289E+02 -.999E+02 0.194E+02 0.281E+02 0.897E+00 0.309E-02 0.763E+00 0.116E-02 -.116E-02 -.228E-02
0.295E+02 0.530E+02 -.660E+02 -.292E+02 -.543E+02 0.659E+02 -.380E+00 0.125E+01 0.116E+00 0.682E-03 -.238E-02 -.152E-02
-.471E+02 0.840E+02 -.777E+02 0.496E+02 -.861E+02 0.794E+02 -.247E+01 0.215E+01 -.167E+01 -.189E-03 -.671E-03 -.755E-04
0.834E+02 0.261E+02 -.413E+02 -.854E+02 -.291E+02 0.389E+02 0.206E+01 0.298E+01 0.247E+01 0.231E-02 -.315E-02 -.951E-03
0.660E+02 0.172E+02 -.500E+02 -.673E+02 -.209E+02 0.483E+02 0.128E+01 0.373E+01 0.172E+01 0.651E-03 -.151E-02 -.382E-02
0.791E+02 -.561E+02 -.584E+02 -.749E+02 0.616E+02 0.592E+02 -.421E+01 -.549E+01 -.859E+00 0.192E-02 -.482E-03 -.164E-02
0.271E+02 0.595E+02 -.143E+03 -.267E+02 -.608E+02 0.145E+03 -.389E+00 0.135E+01 -.253E+01 0.116E-02 -.195E-02 -.321E-03
-.397E+02 0.546E+02 -.126E+03 0.407E+02 -.551E+02 0.127E+03 -.107E+01 0.473E+00 -.148E+01 0.148E-02 -.129E-02 0.443E-04
0.708E+02 0.122E+02 -.303E+01 -.762E+02 -.169E+02 0.280E+01 0.540E+01 0.469E+01 0.250E+00 0.165E-02 0.126E-02 -.220E-02
0.116E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.801E+02 0.614E+00 -.259E+01 0.215E+01 0.994E-03 0.381E-03 -.363E-02
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.818E+02 -.683E+02 0.108E+01 -.966E+00 0.207E+01 0.176E-02 -.396E-03 -.305E-02
-.419E+02 -.885E+01 -.548E+02 0.436E+02 0.111E+02 0.612E+02 -.169E+01 -.222E+01 -.639E+01 0.149E-02 0.605E-03 -.621E-03
-.163E+03 0.313E+01 0.267E+01 0.165E+03 -.377E+01 -.381E+01 -.201E+01 0.643E+00 0.114E+01 0.484E-03 -.501E-03 0.518E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.246E+02 -.218E+01 0.388E+00 -.129E+00 0.746E-03 -.119E-02 0.641E-03
-.768E+02 -.300E+02 0.197E+02 0.761E+02 0.290E+02 -.262E+02 0.709E+00 0.976E+00 0.650E+01 0.647E-03 -.587E-03 0.196E-02
0.808E+02 -.511E+02 -.402E+02 -.822E+02 0.516E+02 0.408E+02 0.141E+01 -.487E+00 -.644E+00 0.542E-03 0.685E-03 0.909E-03
0.130E+03 -.103E+02 -.152E+02 -.132E+03 0.106E+02 0.149E+02 0.212E+01 -.247E+00 0.305E+00 0.903E-03 0.167E-02 0.387E-03
-.294E+02 -.780E+01 -.352E+02 0.292E+02 0.977E+01 0.391E+02 0.230E+00 -.197E+01 -.388E+01 0.624E-03 -.119E-02 -.102E-02
0.485E+02 0.303E+02 0.847E+01 -.493E+02 -.306E+02 -.747E+01 0.816E+00 0.299E+00 -.974E+00 0.505E-03 -.125E-02 -.111E-02
-.522E+02 -.605E+02 0.584E+02 0.529E+02 0.615E+02 -.579E+02 -.631E+00 -.973E+00 -.477E+00 0.113E-02 -.147E-02 -.815E-03
-.405E+02 -.479E+02 0.124E+02 0.398E+02 0.486E+02 -.831E+01 0.740E+00 -.680E+00 -.409E+01 -.929E-03 -.426E-02 0.599E-03
-.103E+03 -.785E+02 0.989E+02 0.105E+03 0.804E+02 -.990E+02 -.244E+01 -.184E+01 0.128E+00 0.764E-03 -.274E-03 -.328E-03
-.195E+02 -.179E+02 0.920E+02 0.203E+02 0.178E+02 -.926E+02 -.787E+00 0.677E-01 0.622E+00 -.873E-03 -.980E-04 0.563E-04
0.114E+03 0.448E+02 0.796E+02 -.115E+03 -.455E+02 -.799E+02 0.901E+00 0.684E+00 0.301E+00 -.120E-02 0.646E-03 0.417E-03
0.139E+03 0.832E+02 0.271E+02 -.141E+03 -.854E+02 -.268E+02 0.257E+01 0.223E+01 -.260E+00 -.901E-03 -.391E-03 0.968E-04
0.747E+02 0.291E+02 0.626E+02 -.734E+02 -.303E+02 -.662E+02 -.121E+01 0.116E+01 0.358E+01 -.261E-02 0.582E-03 0.845E-03
-.179E+02 -.451E+02 0.119E+02 0.169E+02 0.485E+02 -.164E+02 0.986E+00 -.338E+01 0.452E+01 -.362E-02 -.235E-03 -.468E-03
0.372E+02 -.161E+02 -.691E+02 -.389E+02 0.178E+02 0.748E+02 0.170E+01 -.173E+01 -.572E+01 -.147E-02 0.612E-03 -.125E-02
0.161E+03 0.214E+02 0.540E+01 -.163E+03 -.222E+02 -.696E+01 0.245E+01 0.728E+00 0.151E+01 -.119E-02 0.164E-02 0.537E-03
0.157E+03 0.158E+02 -.278E+02 -.159E+03 -.164E+02 0.276E+02 0.153E+01 0.611E+00 0.257E+00 -.183E-03 0.101E-02 -.156E-02
-.151E+02 -.378E+02 -.261E+02 0.169E+02 0.361E+02 0.188E+02 -.177E+01 0.180E+01 0.727E+01 -.940E-03 -.429E-03 -.455E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.704E+00 -.866E+00 -.865E-03 0.827E-03 -.637E-03
-.145E+03 -.394E+02 -.994E+02 0.147E+03 0.391E+02 0.998E+02 -.226E+01 0.263E+00 -.358E+00 -.663E-03 0.873E-03 -.315E-03
0.297E+01 -.252E+02 -.154E+02 -.899E+01 0.287E+02 0.178E+02 0.602E+01 -.344E+01 -.242E+01 -.226E-02 0.393E-03 -.705E-03
0.374E+02 -.371E+02 0.105E+03 -.379E+02 0.377E+02 -.107E+03 0.471E+00 -.541E+00 0.262E+01 -.663E-03 -.867E-03 -.910E-03
0.973E+02 -.622E+02 0.128E+03 -.982E+02 0.632E+02 -.129E+03 0.894E+00 -.932E+00 0.110E+01 -.397E-03 -.124E-02 -.532E-03
0.309E+02 0.405E+02 0.478E+02 -.272E+02 -.444E+02 -.508E+02 -.367E+01 0.388E+01 0.306E+01 -.204E-03 -.109E-02 -.109E-02
-.172E+02 0.506E+02 -.115E+03 0.172E+02 -.504E+02 0.116E+03 0.320E-01 -.206E+00 -.943E+00 -.295E-03 -.250E-03 0.261E-03
-.760E+02 0.543E+02 -.952E+02 0.770E+02 -.551E+02 0.964E+02 -.980E+00 0.796E+00 -.113E+01 -.206E-03 -.302E-03 0.410E-03
0.561E+02 -.135E+01 0.403E+02 -.578E+02 0.404E+01 -.375E+02 0.167E+01 -.270E+01 -.281E+01 -.275E-02 -.942E-03 -.267E-03
0.830E+02 0.515E+02 0.435E+02 -.842E+02 -.521E+02 -.431E+02 0.110E+01 0.552E+00 -.406E+00 -.181E-02 0.116E-02 -.564E-04
-.299E+02 -.228E+02 0.200E+02 0.301E+02 0.238E+02 -.193E+02 -.141E+00 -.965E+00 -.671E+00 -.229E-02 0.124E-03 -.184E-03
0.393E+02 -.102E+02 0.205E+02 -.417E+02 0.120E+02 -.174E+02 0.245E+01 -.176E+01 -.307E+01 -.305E-02 -.578E-03 0.145E-02
-.117E+03 -.448E+02 -.485E+01 0.119E+03 0.469E+02 0.481E+01 -.267E+01 -.211E+01 0.734E-01 -.487E-03 -.104E-02 -.217E-02
-.793E+02 0.191E+02 -.190E+02 0.804E+02 -.188E+02 0.186E+02 -.107E+01 -.263E+00 0.351E+00 -.321E-02 -.136E-02 -.114E-02
0.584E+02 0.928E+02 0.302E+00 -.590E+02 -.935E+02 -.103E+01 0.563E+00 0.763E+00 0.737E+00 -.289E-02 -.430E-03 -.566E-03
0.139E+03 0.972E+02 0.390E+02 -.142E+03 -.990E+02 -.392E+02 0.239E+01 0.177E+01 0.196E+00 -.113E-02 0.899E-03 -.540E-03
-.767E+01 0.756E+02 0.301E+01 0.102E+02 -.778E+02 -.572E+01 -.246E+01 0.225E+01 0.269E+01 -.636E-02 -.101E-02 0.464E-03
-.528E+02 0.451E+02 -.438E+02 0.540E+02 -.479E+02 0.409E+02 -.120E+01 0.289E+01 0.293E+01 -.754E-02 -.418E-02 -.275E-02
-.186E+02 0.125E+01 -.749E+02 0.156E+02 0.408E+01 0.770E+02 0.301E+01 -.531E+01 -.210E+01 -.191E-02 -.301E-02 -.167E-02
0.770E+02 0.657E+02 0.535E+02 -.788E+02 -.674E+02 -.549E+02 0.178E+01 0.162E+01 0.147E+01 -.897E-03 -.765E-03 -.111E-02
0.718E+02 0.627E+02 0.149E+02 -.739E+02 -.635E+02 -.153E+02 0.208E+01 0.809E+00 0.328E+00 -.955E-04 -.425E-03 -.632E-03
-.746E+02 0.335E+02 -.642E+02 0.779E+02 -.401E+02 0.629E+02 -.329E+01 0.657E+01 0.135E+01 -.102E-02 -.164E-02 -.731E-03
-.144E+03 -.660E+02 -.144E+03 0.146E+03 0.672E+02 0.145E+03 -.170E+01 -.119E+01 -.868E+00 -.197E-02 0.886E-03 0.388E-03
-.154E+03 -.241E+02 -.147E+03 0.157E+03 0.242E+02 0.149E+03 -.256E+01 -.112E+00 -.147E+01 -.135E-02 -.798E-03 0.326E-03
-.472E+02 -.561E+02 0.328E+02 0.443E+02 0.560E+02 -.367E+02 0.301E+01 0.877E-01 0.387E+01 0.137E-02 -.149E-02 -.153E-02
0.841E+00 -.716E+02 -.460E+02 -.177E+00 0.728E+02 0.480E+02 -.670E+00 -.121E+01 -.199E+01 -.157E-02 -.342E-03 0.408E-03
0.118E+03 0.214E+01 0.133E+02 -.120E+03 -.325E+01 -.126E+02 0.201E+01 0.110E+01 -.746E+00 -.101E-02 0.499E-03 -.502E-03
-.213E+02 0.856E+01 0.833E+02 0.250E+02 -.120E+02 -.796E+02 -.369E+01 0.349E+01 -.361E+01 0.264E-04 0.920E-04 -.664E-03
-.842E+02 -.706E+02 0.157E+03 0.857E+02 0.713E+02 -.158E+03 -.161E+01 -.611E+00 0.141E+01 0.198E-02 -.114E-02 0.419E-04
-.135E+03 -.557E+02 0.696E+02 0.139E+03 0.555E+02 -.697E+02 -.317E+01 0.194E+00 0.143E+00 0.552E-03 -.544E-03 -.355E-02
0.408E+02 -.234E+02 0.555E+02 -.414E+02 0.278E+02 -.580E+02 0.587E+00 -.441E+01 0.251E+01 0.657E-03 -.689E-03 0.137E-02
0.971E+01 -.262E+02 -.195E+02 -.104E+02 0.277E+02 0.195E+02 0.700E+00 -.152E+01 0.523E-01 0.559E-03 0.533E-03 0.493E-03
-.761E+02 0.751E+01 0.111E+03 0.762E+02 -.663E+01 -.112E+03 -.653E-01 -.879E+00 0.138E+01 -.219E-03 0.638E-03 0.115E-02
-.158E+02 -.254E+02 0.960E+02 0.135E+02 0.294E+02 -.976E+02 0.233E+01 -.400E+01 0.157E+01 -.304E-03 -.573E-03 0.125E-02
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.886E+00 0.604E+00 0.296E+01 0.470E-03 0.406E-03 0.937E-03
-.104E+03 0.532E+02 0.798E+02 0.105E+03 -.539E+02 -.805E+02 -.516E+00 0.730E+00 0.714E+00 0.178E-03 0.121E-02 0.209E-02
-.441E+02 -.371E+01 -.803E+02 0.443E+02 0.339E+01 0.811E+02 -.197E+00 0.326E+00 -.834E+00 0.290E-03 0.133E-02 0.956E-03
0.244E+02 -.377E+02 -.136E+03 -.260E+02 0.385E+02 0.138E+03 0.161E+01 -.875E+00 -.266E+01 0.689E-03 0.120E-02 -.458E-03
-.178E+02 0.203E+02 -.454E+02 0.200E+02 -.240E+02 0.465E+02 -.225E+01 0.361E+01 -.112E+01 -.211E-02 0.222E-02 0.287E-02
-.275E+02 0.708E+02 0.365E+02 0.300E+02 -.738E+02 -.342E+02 -.251E+01 0.304E+01 -.235E+01 -.572E-03 0.495E-03 0.680E-02
0.400E+02 -.336E+02 0.618E+02 -.432E+02 0.385E+02 -.642E+02 0.316E+01 -.491E+01 0.235E+01 -.980E-03 0.363E-03 0.245E-02
0.659E+02 0.831E+02 0.157E+03 -.665E+02 -.847E+02 -.158E+03 0.605E+00 0.163E+01 0.111E+01 -.123E-02 0.249E-03 0.142E-02
0.832E+02 0.479E+02 0.161E+03 -.841E+02 -.487E+02 -.163E+03 0.994E+00 0.838E+00 0.174E+01 -.115E-02 0.131E-02 0.480E-03
0.181E+02 0.144E+02 0.306E+02 -.137E+02 -.200E+02 -.293E+02 -.432E+01 0.551E+01 -.135E+01 -.374E-03 0.174E-02 0.267E-03
-.946E+01 -.110E+03 -.659E+02 0.977E+01 0.112E+03 0.672E+02 -.310E+00 -.190E+01 -.126E+01 -.403E-03 0.579E-04 -.272E-03
-.455E+02 -.960E+02 -.718E+02 0.464E+02 0.967E+02 0.731E+02 -.913E+00 -.683E+00 -.136E+01 -.603E-03 0.143E-03 0.890E-03
0.632E+02 -.349E+01 0.327E+02 -.673E+02 0.541E+01 -.392E+02 0.408E+01 -.192E+01 0.647E+01 0.859E-04 0.900E-03 -.902E-04
0.113E+03 -.479E+02 -.869E+02 -.115E+03 0.489E+02 0.888E+02 0.186E+01 -.989E+00 -.189E+01 0.102E-02 0.737E-03 -.237E-03
0.109E+03 -.738E+02 -.419E+02 -.110E+03 0.745E+02 0.416E+02 0.979E+00 -.689E+00 0.326E+00 0.749E-03 0.454E-03 0.131E-03
0.462E+02 -.439E+02 0.304E+02 -.475E+02 0.447E+02 -.321E+02 0.128E+01 -.842E+00 0.176E+01 0.344E-03 -.456E-03 0.649E-03
-.270E+02 0.445E+02 0.590E+02 0.267E+02 -.443E+02 -.601E+02 0.316E+00 -.209E+00 0.110E+01 -.338E-03 -.237E-03 0.946E-03
-.614E+02 0.713E+02 0.543E+02 0.624E+02 -.718E+02 -.556E+02 -.105E+01 0.449E+00 0.125E+01 -.720E-03 0.378E-03 0.359E-03
0.109E+03 0.545E+01 0.627E+02 -.114E+03 -.523E+01 -.641E+02 0.507E+01 -.219E+00 0.142E+01 0.492E-03 -.459E-02 0.117E-02
-.131E+03 0.355E+02 -.816E+01 0.139E+03 -.366E+02 0.709E+01 -.830E+01 0.116E+01 0.108E+01 -.674E-03 -.954E-03 0.241E-02
-.407E+02 0.385E+02 0.495E+02 0.424E+02 -.401E+02 -.525E+02 -.176E+01 0.160E+01 0.305E+01 -.561E-04 0.915E-03 0.131E-02
0.832E+02 -.720E+02 -.120E+03 -.843E+02 0.745E+02 0.125E+03 0.107E+01 -.248E+01 -.472E+01 0.156E-02 -.203E-02 -.343E-02
-.967E+02 -.141E+02 0.727E+02 0.100E+03 0.130E+02 -.751E+02 -.352E+01 0.106E+01 0.234E+01 0.139E-02 -.146E-02 0.218E-02
0.708E+02 0.878E+00 -.745E+02 -.692E+02 -.225E+01 0.765E+02 -.160E+01 0.138E+01 -.197E+01 -.143E-02 0.737E-03 -.110E-02
0.314E+02 0.619E+02 0.117E+03 -.332E+02 -.637E+02 -.120E+03 0.170E+01 0.171E+01 0.360E+01 -.123E-02 -.103E-02 -.975E-03
-.551E+00 0.221E+02 -.136E+03 0.923E+00 -.226E+02 0.141E+03 -.385E+00 0.503E+00 -.540E+01 -.457E-02 -.270E-02 -.174E-02
0.944E+01 0.888E+02 0.826E+02 -.123E+02 -.955E+02 -.848E+02 0.289E+01 0.673E+01 0.228E+01 -.496E-03 -.913E-03 0.186E-02
0.654E+02 -.288E+02 0.680E+02 -.665E+02 0.294E+02 -.698E+02 0.109E+01 -.638E+00 0.176E+01 -.142E-02 0.259E-03 0.391E-02
0.134E+03 0.930E+01 0.201E+02 -.158E+03 -.245E+02 0.992E+01 0.246E+02 0.152E+02 -.301E+02 -.190E-02 0.198E-02 -.185E-02
0.644E+02 0.174E+03 -.168E+03 -.842E+02 -.224E+03 0.181E+03 0.197E+02 0.498E+02 -.124E+02 0.387E-03 0.459E-03 0.241E-03
0.703E+02 -.186E+03 0.238E+03 -.805E+02 0.227E+03 -.273E+03 0.103E+02 -.412E+02 0.351E+02 0.287E-02 -.234E-03 -.367E-02
-.274E+02 0.286E+03 -.142E+03 0.364E+02 -.329E+03 0.176E+03 -.895E+01 0.432E+02 -.346E+02 -.429E-02 0.215E-02 0.898E-03
-.169E+03 -.277E+03 0.222E+02 0.183E+03 0.331E+03 -.296E+02 -.139E+02 -.534E+02 0.735E+01 -.996E-03 0.709E-03 0.281E-02
-.644E+02 -.242E+02 0.106E+03 0.846E+02 0.365E+02 -.143E+03 -.201E+02 -.123E+02 0.375E+02 0.242E-02 0.238E-02 -.171E-02
-.107E+03 0.248E+03 -.119E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.472E+02 -.160E+02 0.366E-04 -.423E-03 0.184E-02
0.160E+03 -.644E+02 0.175E+03 -.198E+03 0.811E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.110E-02 -.763E-03 0.302E-03
-.116E+03 0.832E+02 -.250E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 0.389E-02 -.315E-02 -.204E-02
0.181E+03 -.205E+03 -.976E+02 -.214E+03 0.249E+03 0.881E+02 0.326E+02 -.442E+02 0.943E+01 0.385E-02 -.114E-02 -.588E-02
-.156E+03 -.248E+02 -.143E+03 0.187E+03 0.170E+02 0.170E+03 -.312E+02 0.771E+01 -.279E+02 -.108E-02 -.197E-03 -.169E-02
-.202E+02 0.215E+03 0.112E+02 -.686E+01 -.261E+03 -.213E+02 0.271E+02 0.458E+02 0.101E+02 -.183E-03 0.170E-02 0.771E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.346E+02 0.226E+02 0.119E-02 -.550E-02 0.232E-02
0.347E+03 0.131E+03 0.877E+01 -.397E+03 -.151E+03 0.874E+00 0.501E+02 0.200E+02 -.963E+01 -.254E-02 0.423E-03 -.788E-03
-.255E+03 -.985E+02 -.262E+03 0.286E+03 0.102E+03 0.303E+03 -.318E+02 -.339E+01 -.406E+02 0.397E-02 -.741E-02 0.317E-02
-.212E+03 -.567E+02 -.195E+03 0.233E+03 0.828E+02 0.220E+03 -.210E+02 -.261E+02 -.250E+02 0.896E-03 -.204E-02 -.359E-03
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.132E+02 -.225E-02 -.256E-02 -.460E-03
-.112E+03 -.666E+02 0.193E+03 0.156E+03 0.918E+02 -.212E+03 -.441E+02 -.253E+02 0.196E+02 0.162E-02 0.326E-03 0.148E-02
0.218E+03 0.160E+03 0.157E+02 -.269E+03 -.179E+03 -.644E+01 0.506E+02 0.188E+02 -.927E+01 -.172E-02 -.744E-04 -.182E-02
-.283E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.156E+02 -.371E-02 0.199E-02 -.575E-02
0.112E+03 -.969E+02 -.952E+02 -.121E+03 0.125E+03 0.128E+03 0.828E+01 -.277E+02 -.331E+02 0.843E-03 0.113E-02 -.277E-03
0.219E+03 0.544E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.254E+02 0.104E+02 -.454E+02 0.204E-02 -.759E-04 0.219E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 0.173E-02 -.256E-02 -.215E-02
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.270E+02 -.411E+02 -.241E-02 -.671E-03 -.567E-03
-.124E+02 0.815E+02 0.274E+03 0.197E+02 -.808E+02 -.330E+03 -.723E+01 -.664E+00 0.558E+02 -.264E-03 0.308E-04 0.390E-02
-.107E+02 -.424E+02 0.241E+01 0.109E+02 0.479E+02 -.469E+01 -.219E+00 -.554E+01 0.228E+01 0.197E-03 0.204E-03 -.260E-03
-.435E+01 0.565E+02 -.477E+02 0.383E+01 -.619E+02 0.501E+02 0.524E+00 0.534E+01 -.246E+01 -.862E-04 0.579E-04 -.159E-03
-.425E+02 -.143E+02 0.545E+02 0.458E+02 0.158E+02 -.590E+02 -.338E+01 -.147E+01 0.456E+01 -.447E-03 -.271E-04 0.239E-03
-.247E+02 -.425E+02 0.189E+02 0.285E+02 0.469E+02 -.184E+02 -.386E+01 -.439E+01 -.442E+00 -.320E-03 -.924E-04 -.858E-04
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.217E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 -.358E-03 -.272E-03 -.824E-04
0.567E+02 0.468E+02 -.294E+01 -.607E+02 -.511E+02 0.239E+01 0.396E+01 0.425E+01 0.555E+00 0.896E-04 -.559E-04 -.403E-03
-.350E+02 0.260E+02 0.195E+02 0.386E+02 -.303E+02 -.212E+02 -.360E+01 0.432E+01 0.180E+01 0.240E-03 -.660E-05 -.501E-03
-.641E+02 -.480E+01 -.136E+01 0.700E+02 0.498E+01 0.191E+01 -.585E+01 -.180E+00 -.557E+00 0.321E-03 -.129E-03 -.214E-03
0.291E+02 -.352E+02 -.114E+02 -.324E+02 0.394E+02 0.137E+02 0.335E+01 -.421E+01 -.227E+01 -.468E-04 -.167E-03 -.359E-03
0.442E+02 0.752E+00 0.175E+02 -.500E+02 -.156E+01 -.175E+02 0.579E+01 0.811E+00 0.199E-01 -.118E-03 0.650E-04 -.276E-03
0.399E+02 -.230E+02 0.243E+01 -.440E+02 0.264E+02 -.498E+01 0.414E+01 -.337E+01 0.255E+01 -.628E-04 -.148E-03 -.106E-03
-.238E+02 0.314E+02 -.249E+02 0.280E+02 -.347E+02 0.274E+02 -.426E+01 0.330E+01 -.251E+01 0.469E-04 -.507E-04 0.228E-05
-.226E+01 0.381E+02 -.615E+02 0.237E+01 -.426E+02 0.655E+02 -.105E+00 0.450E+01 -.397E+01 0.284E-03 -.555E-03 -.132E-03
-.431E+02 0.233E+02 -.560E+02 0.472E+02 -.235E+02 0.602E+02 -.408E+01 0.249E+00 -.416E+01 0.611E-03 -.294E-03 0.143E-03
0.324E+02 -.253E+02 0.334E+02 -.326E+02 0.300E+02 -.371E+02 0.254E+00 -.470E+01 0.370E+01 0.924E-04 0.373E-03 -.556E-03
0.408E+02 -.274E+02 0.351E+02 -.452E+02 0.280E+02 -.391E+02 0.438E+01 -.590E+00 0.393E+01 0.267E-03 -.158E-03 -.301E-03
-.562E+02 0.226E+01 0.158E+02 0.606E+02 -.364E+01 -.195E+02 -.433E+01 0.139E+01 0.371E+01 0.288E-04 -.435E-04 0.191E-03
-.713E+02 -.910E+01 -.118E+02 0.769E+02 0.929E+01 0.135E+02 -.561E+01 -.192E+00 -.165E+01 0.137E-03 -.231E-03 0.195E-03
0.456E+02 -.287E+02 -.235E+02 -.499E+02 0.302E+02 0.271E+02 0.431E+01 -.157E+01 -.356E+01 0.190E-03 0.589E-04 0.225E-03
0.753E+02 -.223E+01 0.938E+01 -.809E+02 0.185E+01 -.111E+02 0.560E+01 0.371E+00 0.166E+01 -.107E-03 0.559E-03 0.252E-04
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.303E+02 -.471E+01 -.360E+01 0.254E+00 0.135E-03 0.269E-03 -.306E-04
0.487E+02 0.327E+02 -.591E+01 -.534E+02 -.362E+02 0.613E+01 0.469E+01 0.359E+01 -.223E+00 -.218E-03 -.333E-04 0.428E-04
0.657E+02 0.178E+02 0.129E+02 -.698E+02 -.200E+02 -.167E+02 0.414E+01 0.219E+01 0.377E+01 0.203E-03 0.234E-03 0.185E-05
0.657E+02 0.126E+02 -.850E+01 -.713E+02 -.129E+02 0.100E+02 0.558E+01 0.251E+00 -.153E+01 0.365E-03 0.161E-03 -.208E-03
-.622E+02 -.321E+02 -.497E+02 0.663E+02 0.338E+02 0.536E+02 -.401E+01 -.167E+01 -.386E+01 0.306E-03 0.214E-03 -.839E-04
-.713E+02 -.841E+01 -.316E+02 0.770E+02 0.816E+01 0.303E+02 -.576E+01 0.247E+00 0.130E+01 0.161E-03 0.249E-03 0.407E-04
0.118E+02 -.700E+01 0.424E+02 -.110E+02 0.730E+01 -.483E+02 -.750E+00 -.297E+00 0.588E+01 0.205E-03 -.416E-03 -.111E-03
0.486E+02 -.339E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.386E+01 -.281E+01 0.331E+01 -.218E-04 -.442E-03 -.626E-04
-.183E+01 0.148E+02 -.596E+02 0.137E+01 -.145E+02 0.653E+02 0.470E+00 -.218E+00 -.569E+01 0.512E-04 -.171E-03 0.169E-03
-.376E+02 0.288E+02 -.384E+02 0.416E+02 -.315E+02 0.416E+02 -.400E+01 0.266E+01 -.319E+01 0.176E-03 -.211E-03 0.430E-03
-.405E+02 -.254E+02 -.978E+01 0.452E+02 0.290E+02 0.989E+01 -.472E+01 -.361E+01 -.110E+00 0.580E-03 0.303E-03 -.482E-03
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.338E+01 0.122E+00 -.106E-03 0.370E-03 0.445E-04
0.413E+02 0.312E+02 0.388E+02 -.445E+02 -.356E+02 -.413E+02 0.320E+01 0.445E+01 0.244E+01 0.559E-03 -.314E-03 -.152E-03
0.480E+02 0.297E+02 0.115E+02 -.539E+02 -.297E+02 -.124E+02 0.589E+01 0.599E-01 0.855E+00 0.280E-03 -.116E-04 0.184E-04
-.456E+02 -.333E+02 -.478E+02 0.484E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.279E+01 0.171E-03 0.546E-03 0.424E-03
-.681E+02 -.703E+01 -.524E+02 0.738E+02 0.638E+01 0.539E+02 -.576E+01 0.636E+00 -.154E+01 0.900E-04 0.259E-03 0.625E-03
0.597E+01 -.263E+02 -.577E+02 -.766E+01 0.279E+02 0.630E+02 0.169E+01 -.167E+01 -.518E+01 -.647E-03 0.330E-03 0.542E-03
0.734E+02 0.115E+02 -.180E+00 -.791E+02 -.123E+02 0.134E+01 0.573E+01 0.797E+00 -.115E+01 -.424E-03 -.622E-04 0.120E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.705E+02 -.151E+01 -.250E+01 0.515E+01 0.309E-03 -.214E-03 0.371E-03
-.415E+02 -.185E+02 0.146E+02 0.473E+02 0.196E+02 -.156E+02 -.577E+01 -.110E+01 0.100E+01 -.804E-03 -.769E-04 -.120E-03
-.407E+02 0.216E+02 0.634E+02 0.430E+02 -.229E+02 -.687E+02 -.232E+01 0.135E+01 0.525E+01 0.491E-03 -.112E-03 -.146E-03
0.245E+02 -.178E+02 -.570E+02 -.269E+02 0.192E+02 0.622E+02 0.242E+01 -.136E+01 -.521E+01 0.182E-03 0.187E-03 -.319E-03
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.547E-01 0.504E+01 0.299E+01 -.519E-03 0.135E-03 0.114E-03
0.380E+02 0.217E+02 0.616E+02 -.416E+02 -.223E+02 -.662E+02 0.353E+01 0.638E+00 0.463E+01 -.397E-03 0.174E-03 -.864E-04
-.224E+00 -.462E+02 -.372E+02 0.117E+00 0.513E+02 0.401E+02 0.114E+00 -.507E+01 -.293E+01 -.179E-03 -.231E-03 -.256E-03
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.503E+00 -.477E+01 -.142E-03 -.123E-03 0.305E-04
0.380E+02 -.159E+02 -.446E+02 -.400E+02 0.172E+02 0.499E+02 0.205E+01 -.136E+01 -.534E+01 0.584E-04 0.164E-03 -.304E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.482E+01 -.311E+01 -.459E+00 -.323E-04 0.230E-03 -.151E-03
-.143E+02 0.259E+02 0.250E+02 0.165E+02 -.274E+02 -.301E+02 -.220E+01 0.150E+01 0.508E+01 0.157E-03 0.211E-03 0.219E-03
-.400E+02 0.358E+02 0.211E+02 0.450E+02 -.387E+02 -.216E+02 -.495E+01 0.290E+01 0.493E+00 -.143E-03 0.282E-03 0.171E-03
0.559E+02 0.262E+01 0.316E+02 -.615E+02 -.447E+01 -.359E+02 0.556E+01 0.185E+01 0.433E+01 -.245E-03 -.643E-03 -.235E-03
0.995E+01 -.184E+02 0.175E+02 -.129E+02 0.202E+02 -.224E+02 0.293E+01 -.182E+01 0.483E+01 0.314E-04 -.118E-04 0.348E-04
-----------------------------------------------------------------------------------------------
0.864E+01 0.511E+01 0.604E+02 0.433E-12 0.995E-12 0.224E-12 -.863E+01 -.507E+01 -.603E+02 -.386E-01 -.616E-01 -.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67077 5.98865 11.87899 0.003521 0.023057 -0.011281
0.30118 6.68589 12.47458 0.004314 0.001130 0.001857
0.39000 7.95938 11.89375 -0.001585 -0.012104 0.002509
12.84773 8.07437 10.86371 -0.012021 0.017287 -0.022273
1.31543 8.90198 12.32636 0.000814 0.003807 -0.003803
2.12919 8.48652 13.37358 0.004744 -0.001613 0.009144
2.05424 7.20412 0.46572 -0.011650 0.001984 -0.010753
1.14379 6.25237 0.02207 0.004664 -0.003664 0.010320
2.90514 7.17475 1.68272 -0.000351 0.000762 -0.008857
3.02401 9.31763 0.74327 -0.001377 -0.008574 -0.002816
3.67142 9.07040 3.10932 -0.007032 -0.008991 -0.009272
4.61062 10.08992 3.24752 0.009368 0.011813 0.004736
4.70158 10.80300 4.44452 0.001902 0.002323 -0.000053
3.84556 10.47603 5.49450 0.001870 0.002320 0.002324
2.91198 9.43968 5.36391 0.005121 0.000757 -0.006951
2.82430 8.73749 4.17559 0.007869 0.017181 0.016793
4.49179 12.27826 7.01487 -0.002823 0.008267 0.004086
5.87990 12.37853 7.04953 0.022914 -0.013733 -0.004501
6.46253 0.03461 7.62751 -0.000548 0.007444 0.008884
5.65276 1.04241 8.15462 0.014591 0.007554 -0.001497
4.26008 0.94948 8.07651 -0.002011 0.010769 0.011757
3.68562 13.30059 7.50314 -0.012358 -0.010288 -0.003382
7.21170 2.06598 9.84783 0.022719 -0.029583 0.014665
7.33246 3.43492 10.41906 0.008908 0.004868 0.009825
6.37332 4.25016 9.81056 -0.007827 -0.001259 -0.011038
5.68067 3.45291 8.77482 0.029336 0.006232 0.031853
6.17498 5.58240 10.16008 0.004179 0.001653 0.001797
7.05353 6.06396 11.12247 -0.003122 -0.003550 -0.004083
8.03100 5.25561 11.70814 0.003443 0.001357 0.004260
8.19580 3.91019 11.40034 -0.000421 -0.012440 -0.000107
8.88952 6.10801 12.55786 0.005046 0.005144 0.000770
7.25283 7.45714 11.60226 -0.005503 0.019365 -0.000424
9.31701 8.56533 12.54645 -0.019304 -0.009259 -0.003211
10.31664 8.50392 0.05233 0.026207 0.028473 -0.002025
11.30991 9.47400 0.08332 -0.007468 -0.003675 -0.004516
11.28466 10.52783 12.64407 0.005454 -0.002587 0.009868
10.25149 10.63414 11.71380 -0.004620 0.009303 -0.016445
9.26870 9.65133 11.65755 0.019480 -0.000592 0.005793
12.64254 11.96794 0.42308 -0.000999 -0.002704 -0.003422
0.44392 12.09762 0.79795 0.014127 0.000672 -0.001826
0.76471 12.49668 2.10123 0.007073 0.002467 0.007979
13.27339 12.79900 2.99438 0.009401 -0.001655 -0.002054
11.93914 12.77636 2.56461 -0.006676 0.013302 0.026584
11.61900 12.34714 1.29333 -0.015163 0.001682 -0.008846
12.61772 12.31930 5.28782 -0.001550 0.006042 0.013539
12.67839 13.03019 6.57011 -0.029443 -0.004684 0.027934
0.19794 0.47487 6.50640 0.006979 -0.002117 -0.018903
0.67899 0.52715 5.08056 -0.004935 0.002215 0.018539
0.61951 1.16324 7.64120 -0.007406 -0.001898 0.009712
13.38642 0.96193 8.79006 -0.008672 -0.002939 -0.001984
12.22031 0.20177 8.76485 -0.012884 -0.006761 -0.001575
11.85331 12.89160 7.67518 0.000947 -0.005707 -0.013055
11.52168 0.31138 10.05827 0.020718 -0.003470 -0.033180
0.04717 1.48937 10.20424 0.013854 0.006198 -0.003255
11.98486 1.47611 12.21781 -0.021615 0.010951 0.008284
10.63277 1.48933 12.61211 0.040277 -0.017906 -0.052959
10.26250 1.93548 0.40815 -0.007077 0.005875 0.019065
11.22968 2.40217 1.29949 0.002947 0.005103 0.014200
12.57659 2.36652 0.93064 -0.010288 0.007461 0.023890
12.95548 1.89578 13.14757 0.009520 -0.016324 -0.036012
9.82790 3.39288 3.05909 -0.004767 0.002422 0.005474
8.87598 4.03444 2.25916 -0.006570 0.004223 0.007508
7.80845 4.71387 2.85404 0.012196 -0.009861 -0.022008
7.68246 4.75557 4.24051 -0.021584 0.015277 0.021215
8.62865 4.09634 5.03802 0.010207 -0.009424 -0.012423
9.69022 3.41470 4.45558 -0.011703 0.008824 -0.001790
5.44443 5.37624 5.40534 -0.012801 -0.011103 -0.011764
5.16345 6.51637 6.35231 -0.026632 -0.002992 0.006246
6.27177 7.37129 6.34727 0.009333 -0.003243 -0.004863
7.22160 6.88335 5.32462 0.040780 0.015313 -0.030336
6.41317 8.45193 7.21380 -0.019896 0.027223 0.030586
5.33918 8.65947 8.06863 0.021881 -0.004765 -0.016063
4.18632 7.87326 8.02514 -0.020422 0.000185 0.008549
4.06604 6.76892 7.17759 0.002062 -0.009421 -0.006796
3.18067 8.49666 8.93485 0.049339 0.000803 -0.021821
5.13687 9.75952 9.04150 0.034585 0.022566 0.003751
3.07110 10.78757 10.00821 0.006305 0.016335 0.007029
1.70692 10.93907 9.73637 -0.001386 -0.014167 -0.009659
1.03373 12.10585 10.08947 0.007605 -0.009374 -0.004530
1.73319 13.18693 10.63340 -0.004171 -0.000690 -0.002040
3.06389 12.99392 11.01846 0.019189 -0.005143 0.007176
3.72620 11.79964 10.73253 -0.003142 -0.003802 -0.000940
1.50071 3.63544 10.04543 0.056782 0.003522 0.024504
0.09865 3.06474 10.20464 -0.007987 0.001003 -0.031483
12.63822 3.59385 9.21837 0.011441 -0.014438 0.027967
13.03314 4.30900 8.13950 0.014210 0.008405 -0.009123
0.90439 4.53009 7.85789 -0.023390 0.002967 -0.012606
1.86303 4.17963 8.74516 -0.011323 -0.000184 0.016643
11.14439 5.87651 7.93401 -0.007065 -0.004645 0.009915
10.92848 6.99950 7.01671 -0.004371 -0.001307 0.008973
11.57160 6.71522 5.80347 0.002710 0.000310 -0.004635
12.36364 5.47295 5.99007 0.012921 -0.010244 -0.014932
11.44062 7.54001 4.68860 -0.002807 0.010105 -0.004554
10.67896 8.68458 4.90443 0.005693 -0.007203 -0.001895
10.15464 9.01397 6.15629 -0.004231 0.016096 -0.003117
10.23744 8.17796 7.25711 -0.001207 -0.004711 0.014139
9.37289 10.25998 6.03272 0.007924 -0.005785 -0.009328
10.14612 9.66991 3.92683 0.005152 -0.000616 -0.012770
8.65665 11.69517 4.15030 0.012925 -0.010671 0.015088
7.86084 11.58038 3.00660 -0.007096 0.002824 -0.006878
7.06621 12.65081 2.59408 0.010025 -0.006496 0.010504
7.07028 0.36807 3.33965 0.002192 -0.007096 -0.005522
7.91052 0.49585 4.45119 0.002543 -0.002957 0.004318
8.70425 12.90666 4.85228 -0.001029 0.006135 0.000738
5.61693 1.72480 1.94634 0.002015 -0.000041 -0.012061
4.42894 2.45273 2.05699 -0.004281 0.006717 0.024084
3.78172 2.86443 0.89497 -0.001063 0.002311 -0.008777
4.29983 2.54417 13.10672 -0.008802 0.001501 0.008614
5.48447 1.81281 13.02046 -0.006380 0.003174 -0.007905
6.16260 1.41013 0.69953 0.016485 -0.008594 0.013096
12.13051 6.88182 10.96321 0.010264 -0.002947 0.006399
3.40642 8.49266 1.83678 0.006944 0.008854 0.013798
6.21412 2.15261 8.84186 -0.014135 -0.003044 -0.005378
8.45559 7.44659 12.35381 -0.009169 -0.016227 -0.005977
13.45375 13.01278 4.39340 -0.003342 -0.010763 -0.017906
12.34647 1.05521 10.90235 -0.017446 0.003213 0.037982
6.75693 5.63185 4.89989 -0.018770 0.001623 0.011141
3.77914 9.66586 9.47295 -0.018272 -0.004495 0.004690
12.11255 5.04242 7.33827 0.013803 -0.004438 -0.007152
9.35252 10.57720 4.67061 -0.000458 0.003673 0.000586
3.80905 11.10540 6.71444 0.002874 -0.007760 -0.013268
12.24531 4.86737 12.12451 -0.001016 -0.024932 0.008972
12.60757 8.97822 10.07490 0.006927 -0.017649 0.018209
3.10428 6.24634 2.45103 -0.000662 -0.009407 0.004588
3.33010 10.49114 0.60302 -0.001897 -0.001838 -0.004635
12.31610 11.47036 12.63872 0.001632 -0.000565 0.007662
7.79698 1.05137 10.18630 -0.012583 0.013768 -0.004108
4.82030 3.82959 7.99118 -0.011505 0.005227 -0.022464
9.80949 5.74461 13.27328 -0.009450 0.004571 -0.004035
6.54351 8.42904 11.38840 0.010948 -0.001003 0.000452
10.97738 2.78100 2.61131 0.003485 -0.009454 -0.031572
11.99813 11.29233 5.04509 0.001353 -0.005102 -0.004383
1.51056 1.26067 4.57862 0.014612 0.006902 -0.006880
10.40994 13.32222 10.30457 -0.007437 0.001631 0.008191
2.27203 3.69957 11.01056 -0.044844 -0.004536 -0.055956
1.22953 1.00306 10.84511 -0.013218 0.003692 0.000246
4.74708 4.42675 5.11408 0.007872 0.002612 -0.000157
8.22102 7.44271 4.89251 -0.047450 -0.022678 0.018821
2.04343 8.09394 9.14740 -0.032565 -0.013379 0.006771
5.94831 10.60088 9.38209 -0.027529 -0.014438 -0.001902
6.24201 1.43921 3.14725 -0.001448 0.009806 -0.007973
10.59686 5.67150 9.01618 -0.003591 -0.009584 -0.007218
13.11291 4.91098 5.21017 -0.021723 0.009854 0.022545
8.81205 10.87477 6.93642 0.000381 -0.000585 0.009319
10.29223 9.69329 2.71942 -0.003115 -0.003551 0.011224
1.35747 9.90915 11.91715 0.002063 -0.006483 -0.001118
1.04835 5.26701 0.47924 -0.002133 0.002684 -0.000139
5.24587 10.35589 2.40483 -0.000910 -0.002302 0.014115
5.41731 11.61762 4.53764 -0.002243 0.006548 0.004378
2.23589 9.22476 6.19160 -0.009611 0.006777 0.005896
2.07900 7.95051 4.06255 0.000836 0.001607 -0.001661
6.52345 11.57223 6.70354 -0.007148 0.009192 0.002121
7.54628 0.08758 7.71933 -0.006517 0.005295 0.000019
3.63559 1.73044 8.50492 0.010071 -0.007979 -0.005357
2.60800 13.15910 7.49570 -0.006001 -0.000272 -0.002689
5.41557 6.20385 9.68835 -0.001291 0.002164 -0.003766
8.97277 3.29976 11.86119 -0.005284 0.002991 -0.002317
10.33386 7.69372 0.77306 0.003939 0.006045 0.004807
12.08319 9.42764 0.84820 0.006769 0.003274 0.007837
10.21190 11.48409 11.03511 0.003730 -0.005586 -0.004403
8.46829 9.74115 10.92430 0.001186 -0.002257 -0.007646
1.23974 11.83663 0.10073 0.010489 -0.000608 0.000143
1.80824 12.53007 2.41666 -0.008492 -0.003364 0.007383
11.14183 13.07188 3.24708 0.016238 -0.007624 -0.014286
10.57899 12.27943 0.97796 -0.002677 0.000110 -0.007298
1.48597 1.82183 7.61117 0.008359 0.005396 -0.000643
10.98739 12.22714 7.70567 0.009548 0.009106 -0.002903
9.86980 1.11311 11.93265 -0.000786 0.009078 0.008109
9.21370 1.89414 0.69854 -0.021424 0.003171 0.007972
13.33155 2.68432 1.65149 0.006379 -0.000078 -0.002336
0.47751 1.85572 12.89998 -0.010165 -0.000409 -0.007985
9.00453 4.07125 1.18085 -0.005490 0.002026 -0.006225
7.08804 5.24645 2.23116 0.003415 -0.001160 0.000877
8.53858 4.14169 6.12594 0.005534 0.002285 -0.006520
10.44170 2.91242 5.06594 0.009733 -0.007451 0.007047
7.28602 9.10456 7.22546 0.000738 -0.001343 -0.000536
3.17145 6.14999 7.15638 0.004140 0.000103 -0.002116
1.13558 10.13637 9.27643 -0.002362 0.013193 0.008002
13.50328 12.12467 9.92576 -0.023999 0.010239 0.000259
3.58960 0.32739 11.53454 0.002730 -0.008011 -0.002930
4.76715 11.68618 11.02354 -0.008408 -0.008809 -0.003987
13.30885 3.36725 11.21407 -0.003966 0.005106 0.019740
11.58226 3.42850 9.42669 -0.008254 -0.000228 0.001868
1.17427 5.01112 6.91742 0.005012 -0.002729 -0.003468
2.91497 4.39293 8.56297 0.022764 -0.002323 -0.007704
11.87304 7.29203 3.71866 -0.000780 -0.001015 0.001031
9.78398 8.42049 8.21849 0.003710 -0.002776 0.005296
7.83904 10.64004 2.45583 -0.005985 0.009490 0.001073
6.41068 12.53412 1.73261 -0.002902 0.002769 -0.004939
7.89544 1.43392 5.00247 0.007179 -0.003063 0.002694
9.33569 13.00253 5.73344 -0.000690 -0.004140 0.000294
4.04658 2.70084 3.04891 0.006857 0.000736 -0.021228
2.86404 3.44881 0.97730 -0.004601 0.001607 0.002114
5.89966 1.53795 12.05036 -0.007058 -0.004396 0.004804
7.10091 0.86220 0.61767 -0.012721 0.003794 -0.000630
11.34885 6.62769 10.35041 -0.000222 -0.000576 0.004411
3.77535 2.86843 12.20939 0.003262 -0.002868 0.009793
-----------------------------------------------------------------------------------
total drift: -0.025842 -0.023075 0.066551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6151053818 eV
energy without entropy= -1428.6636196612 energy(sigma->0) = -1428.63127681
d Force = 0.6168191E-04[-0.506E-03, 0.629E-03] d Energy = 0.1224602E-03-0.608E-04
d Force =-0.1956113E+01[-0.196E+01,-0.196E+01] d Ewald =-0.1956113E+01-0.670E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3643845E-04 (-0.6736746E-02)
number of electron 691.9999989 magnetization
augmentation part 29.5078782 magnetization
free energy = -0.142861507033E+04 energy without entropy= -0.142866359870E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1143297E-03 (-0.1466181E-03)
number of electron 691.9999989 magnetization
augmentation part 29.5078909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9227
0.9227
free energy = -0.142861518466E+04 energy without entropy= -0.142866369842E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.9972013E-05 (-0.3732092E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5078909 magnetization
free energy = -0.142861517469E+04 energy without entropy= -0.142866368067E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1516 2 -55.2424 3 -55.2594 4 -57.1722 5 -55.1048
6 -55.3087 7 -55.3250 8 -55.2095 9 -57.2462 10 -57.2675
11 -55.3588 12 -54.4442 13 -54.3264 14 -55.8772 15 -54.3792
16 -54.4954 17 -55.6875 18 -54.2669 19 -54.3644 20 -55.4123
21 -54.4173 22 -54.2564 23 -57.4297 24 -55.5407 25 -55.5383
26 -57.4772 27 -55.4412 28 -55.5464 29 -55.5128 30 -55.3623
31 -57.4092 32 -57.4537 33 -55.3283 34 -54.1328 35 -54.0855
36 -55.4438 37 -53.8948 38 -54.1568 39 -55.5861 40 -54.1535
41 -54.3225 42 -55.2712 43 -54.2820 44 -54.1385 45 -57.3173
46 -55.3442 47 -55.4263 48 -57.3139 49 -55.2955 50 -55.4979
51 -55.2658 52 -55.2137 53 -56.9558 54 -57.5106 55 -55.3883
56 -54.2158 57 -54.3058 58 -55.7150 59 -54.1907 60 -54.2898
61 -55.9977 62 -54.4035 63 -54.5794 64 -55.4221 65 -54.6834
66 -54.5261 67 -57.2362 68 -55.4061 69 -55.4048 70 -57.2961
71 -55.2437 72 -55.3490 73 -55.3976 74 -55.3289 75 -57.3403
76 -57.1836 77 -55.3270 78 -54.1864 79 -54.2401 80 -55.7654
81 -54.1506 82 -54.2045 83 -56.4602 84 -55.0475 85 -55.0413
86 -56.0556 87 -55.1926 88 -54.6314 89 -57.8788 90 -55.6080
91 -55.6157 92 -57.7305 93 -55.4233 94 -55.4494 95 -55.4315
96 -55.4090 97 -57.3555 98 -57.3008 99 -55.4559 100 -54.5547
101 -54.4421 102 -55.8730 103 -54.3239 104 -54.5323 105 -55.4734
106 -53.8009 107 -53.8623 108 -53.6679 109 -53.9940 110 -54.0597
111 -70.2718 112 -70.6226 113 -70.9172 114 -70.8776 115 -70.7014
116 -70.5770 117 -70.6124 118 -70.7083 119 -71.1994 120 -70.8028
121 -77.2686 122 -75.8448 123 -75.8150 124 -75.9483 125 -76.0049
126 -76.8717 127 -76.1009 128 -76.1990 129 -76.1503 130 -76.1570
131 -77.3139 132 -76.0952 133 -75.9491 134 -75.5381 135 -75.7590
136 -77.1997 137 -75.8666 138 -76.0295 139 -76.0266 140 -75.8894
141 -77.1415 142 -76.6995 143 -76.4520 144 -76.0707 145 -75.9898
146 -37.9660 147 -38.1146 148 -37.6287 149 -37.6392 150 -37.7626
151 -37.7733 152 -37.4874 153 -37.5098 154 -37.7501 155 -37.6567
156 -38.4152 157 -38.2219 158 -37.2954 159 -37.4230 160 -36.9688
161 -37.2950 162 -37.3488 163 -37.4317 164 -37.5840 165 -37.4496
166 -38.2995 167 -38.1267 168 -37.2506 169 -37.7318 170 -37.4220
171 -37.4455 172 -37.6375 173 -37.7388 174 -38.0446 175 -37.8795
176 -38.1779 177 -38.2692 178 -37.2810 179 -37.6886 180 -37.3821
181 -37.2133 182 -37.8906 183 -38.1223 184 -38.1906 185 -37.7505
186 -38.3364 187 -38.3720 188 -37.7120 189 -37.7564 190 -37.6074
191 -37.8218 192 -36.8931 193 -37.0512 194 -37.3463 195 -37.5825
196 -39.8471 197 -36.8263
E-fermi : -0.4007 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9911 2.00000
2 -22.6755 2.00000
3 -22.6618 2.00000
4 -22.6286 2.00000
5 -22.6228 2.00000
6 -22.5772 2.00000
7 -22.5672 2.00000
8 -22.5356 2.00000
9 -22.4669 2.00000
10 -22.4462 2.00000
11 -22.4048 2.00000
12 -22.4010 2.00000
13 -22.3585 2.00000
14 -22.2910 2.00000
15 -22.2246 2.00000
16 -22.1045 2.00000
17 -22.0877 2.00000
18 -21.9795 2.00000
19 -21.9356 2.00000
20 -21.8970 2.00000
21 -21.8881 2.00000
22 -21.8700 2.00000
23 -21.8005 2.00000
24 -21.7395 2.00000
25 -21.4871 2.00000
26 -20.2777 2.00000
27 -19.9549 2.00000
28 -19.8915 2.00000
29 -19.8741 2.00000
30 -19.7749 2.00000
31 -19.7361 2.00000
32 -19.7357 2.00000
33 -19.7028 2.00000
34 -19.6582 2.00000
35 -19.3836 2.00000
36 -18.1660 2.00000
37 -18.1066 2.00000
38 -17.9752 2.00000
39 -17.9380 2.00000
40 -17.7552 2.00000
41 -17.2841 2.00000
42 -17.1376 2.00000
43 -17.1193 2.00000
44 -16.9788 2.00000
45 -16.9073 2.00000
46 -16.8488 2.00000
47 -16.7709 2.00000
48 -16.6935 2.00000
49 -16.5954 2.00000
50 -16.4064 2.00000
51 -16.0237 2.00000
52 -15.9582 2.00000
53 -15.8657 2.00000
54 -15.7573 2.00000
55 -15.6247 2.00000
56 -15.3640 2.00000
57 -15.2752 2.00000
58 -15.2555 2.00000
59 -15.0720 2.00000
60 -15.0113 2.00000
61 -14.9918 2.00000
62 -14.7847 2.00000
63 -14.7542 2.00000
64 -14.7263 2.00000
65 -14.4261 2.00000
66 -14.3388 2.00000
67 -14.2976 2.00000
68 -14.2235 2.00000
69 -14.2007 2.00000
70 -14.1786 2.00000
71 -14.0885 2.00000
72 -14.0331 2.00000
73 -13.9918 2.00000
74 -13.9757 2.00000
75 -13.9310 2.00000
76 -13.8731 2.00000
77 -13.7161 2.00000
78 -13.6476 2.00000
79 -13.4951 2.00000
80 -13.3890 2.00000
81 -13.0451 2.00000
82 -12.9232 2.00000
83 -12.8861 2.00000
84 -12.7889 2.00000
85 -12.6650 2.00000
86 -12.5692 2.00000
87 -12.5543 2.00000
88 -12.5070 2.00000
89 -12.4499 2.00000
90 -12.2894 2.00000
91 -12.1735 2.00000
92 -12.0029 2.00000
93 -11.9706 2.00000
94 -11.7458 2.00000
95 -11.7080 2.00000
96 -11.6246 2.00000
97 -11.4651 2.00000
98 -11.4525 2.00000
99 -11.3248 2.00000
100 -11.2124 2.00000
101 -11.1712 2.00000
102 -11.0743 2.00000
103 -11.0451 2.00000
104 -10.9986 2.00000
105 -10.9773 2.00000
106 -10.9024 2.00000
107 -10.8376 2.00000
108 -10.6910 2.00000
109 -10.6521 2.00000
110 -10.5735 2.00000
111 -10.5495 2.00000
112 -10.5306 2.00000
113 -10.4239 2.00000
114 -10.3798 2.00000
115 -10.3394 2.00000
116 -10.2724 2.00000
117 -10.2678 2.00000
118 -10.2050 2.00000
119 -10.1864 2.00000
120 -10.1063 2.00000
121 -10.0561 2.00000
122 -10.0066 2.00000
123 -9.9216 2.00000
124 -9.8014 2.00000
125 -9.7148 2.00000
126 -9.5734 2.00000
127 -9.4742 2.00000
128 -9.4211 2.00000
129 -9.3307 2.00000
130 -9.2208 2.00000
131 -9.1777 2.00000
132 -9.1179 2.00000
133 -9.0991 2.00000
134 -9.0440 2.00000
135 -8.9510 2.00000
136 -8.8617 2.00000
137 -8.8197 2.00000
138 -8.8039 2.00000
139 -8.7899 2.00000
140 -8.7076 2.00000
141 -8.6977 2.00000
142 -8.4681 2.00000
143 -8.4053 2.00000
144 -8.3520 2.00000
145 -8.2837 2.00000
146 -8.1407 2.00000
147 -8.1061 2.00000
148 -8.0819 2.00000
149 -8.0125 2.00000
150 -7.9053 2.00000
151 -7.8631 2.00000
152 -7.8447 2.00000
153 -7.7985 2.00000
154 -7.7884 2.00000
155 -7.7138 2.00000
156 -7.6718 2.00000
157 -7.6271 2.00000
158 -7.5736 2.00000
159 -7.5270 2.00000
160 -7.4263 2.00000
161 -7.3906 2.00000
162 -7.3454 2.00000
163 -7.2993 2.00000
164 -7.2164 2.00000
165 -7.1956 2.00000
166 -7.1597 2.00000
167 -7.1404 2.00000
168 -7.1220 2.00000
169 -7.1165 2.00000
170 -7.1000 2.00000
171 -7.0545 2.00000
172 -7.0337 2.00000
173 -7.0225 2.00000
174 -7.0037 2.00000
175 -6.9634 2.00000
176 -6.9365 2.00000
177 -6.9135 2.00000
178 -6.8901 2.00000
179 -6.8558 2.00000
180 -6.8234 2.00000
181 -6.8136 2.00000
182 -6.7960 2.00000
183 -6.7486 2.00000
184 -6.7426 2.00000
185 -6.6914 2.00000
186 -6.6860 2.00000
187 -6.6596 2.00000
188 -6.6373 2.00000
189 -6.5902 2.00000
190 -6.5730 2.00000
191 -6.5247 2.00000
192 -6.4782 2.00000
193 -6.4603 2.00000
194 -6.4394 2.00000
195 -6.3991 2.00000
196 -6.3805 2.00000
197 -6.3780 2.00000
198 -6.3558 2.00000
199 -6.3362 2.00000
200 -6.2938 2.00000
201 -6.2697 2.00000
202 -6.2272 2.00000
203 -6.1973 2.00000
204 -6.1822 2.00000
205 -6.1465 2.00000
206 -6.1272 2.00000
207 -6.1063 2.00000
208 -6.0978 2.00000
209 -6.0518 2.00000
210 -6.0288 2.00000
211 -6.0055 2.00000
212 -5.9940 2.00000
213 -5.9515 2.00000
214 -5.9437 2.00000
215 -5.9201 2.00000
216 -5.9067 2.00000
217 -5.8907 2.00000
218 -5.8695 2.00000
219 -5.8525 2.00000
220 -5.8268 2.00000
221 -5.7987 2.00000
222 -5.7690 2.00000
223 -5.7561 2.00000
224 -5.7124 2.00000
225 -5.6935 2.00000
226 -5.6826 2.00000
227 -5.6388 2.00000
228 -5.6185 2.00000
229 -5.5772 2.00000
230 -5.5513 2.00000
231 -5.5328 2.00000
232 -5.5195 2.00000
233 -5.5166 2.00000
234 -5.4618 2.00000
235 -5.4516 2.00000
236 -5.3999 2.00000
237 -5.3791 2.00000
238 -5.3584 2.00000
239 -5.3294 2.00000
240 -5.3103 2.00000
241 -5.2859 2.00000
242 -5.2570 2.00000
243 -5.2400 2.00000
244 -5.2090 2.00000
245 -5.1904 2.00000
246 -5.1788 2.00000
247 -5.1197 2.00000
248 -5.1024 2.00000
249 -5.0940 2.00000
250 -5.0776 2.00000
251 -5.0575 2.00000
252 -5.0125 2.00000
253 -4.9809 2.00000
254 -4.9659 2.00000
255 -4.9405 2.00000
256 -4.9200 2.00000
257 -4.8526 2.00000
258 -4.8425 2.00000
259 -4.8191 2.00000
260 -4.7843 2.00000
261 -4.7705 2.00000
262 -4.7383 2.00000
263 -4.6949 2.00000
264 -4.6443 2.00000
265 -4.6308 2.00000
266 -4.5634 2.00000
267 -4.4927 2.00000
268 -4.4005 2.00000
269 -4.3429 2.00000
270 -4.3174 2.00000
271 -4.2950 2.00000
272 -4.1473 2.00000
273 -4.1459 2.00000
274 -4.1117 2.00000
275 -4.0811 2.00000
276 -3.9935 2.00000
277 -3.9925 2.00000
278 -3.8706 2.00000
279 -3.8163 2.00000
280 -3.7140 2.00000
281 -3.6085 2.00000
282 -3.5666 2.00000
283 -3.4532 2.00000
284 -3.4458 2.00000
285 -3.4252 2.00000
286 -3.4082 2.00000
287 -3.2711 2.00000
288 -3.1372 2.00000
289 -3.0659 2.00000
290 -2.9884 2.00000
291 -2.9349 2.00000
292 -2.9076 2.00000
293 -2.8737 2.00000
294 -2.8717 2.00000
295 -2.8493 2.00000
296 -2.8133 2.00000
297 -2.7853 2.00000
298 -2.7567 2.00000
299 -2.7448 2.00000
300 -2.6833 2.00000
301 -2.6387 2.00000
302 -2.6289 2.00000
303 -2.6013 2.00000
304 -2.5639 2.00000
305 -2.5168 2.00000
306 -2.4948 2.00000
307 -2.4756 2.00000
308 -2.3926 2.00000
309 -2.3797 2.00000
310 -2.3751 2.00000
311 -2.3586 2.00000
312 -2.3219 2.00000
313 -2.3031 2.00000
314 -2.2938 2.00000
315 -2.2380 2.00000
316 -2.2229 2.00000
317 -2.1920 2.00000
318 -2.0788 2.00000
319 -1.9921 2.00000
320 -1.9399 2.00000
321 -1.8972 2.00000
322 -1.8648 2.00000
323 -1.8507 2.00000
324 -1.8188 2.00000
325 -1.8072 2.00000
326 -1.7950 2.00000
327 -1.7788 2.00000
328 -1.7478 2.00000
329 -1.6901 2.00000
330 -1.6482 2.00000
331 -1.6430 2.00000
332 -1.5655 2.00000
333 -1.5558 2.00000
334 -1.5086 2.00000
335 -1.4996 2.00000
336 -1.4718 2.00000
337 -1.4570 2.00000
338 -1.4145 2.00000
339 -1.3935 2.00000
340 -1.3192 2.00000
341 -1.2117 2.00000
342 -0.9015 2.00227
343 -0.7292 2.04223
344 -0.6529 2.07053
345 -0.5591 1.97582
346 -0.5377 1.90915
347 0.4876 -0.00000
348 0.5876 -0.00000
349 0.7844 -0.00000
350 0.8414 -0.00000
351 1.0230 -0.00000
352 1.1496 -0.00000
353 1.6047 -0.00000
354 1.6212 -0.00000
355 1.7694 -0.00000
356 1.7945 -0.00000
357 1.8446 -0.00000
358 1.9100 -0.00000
359 1.9261 -0.00000
360 2.1114 -0.00000
361 2.1730 -0.00000
362 2.6821 -0.00000
363 2.9171 -0.00000
364 3.0152 -0.00000
365 3.0253 -0.00000
366 3.0789 -0.00000
367 3.1680 -0.00000
368 3.1907 -0.00000
369 3.2264 -0.00000
370 3.3036 -0.00000
371 3.3154 -0.00000
372 3.3567 -0.00000
373 3.3819 -0.00000
374 3.4762 -0.00000
375 3.5446 -0.00000
376 3.5483 -0.00000
377 3.5866 -0.00000
378 3.6121 -0.00000
379 3.6868 -0.00000
380 3.7774 -0.00000
381 3.8142 -0.00000
382 3.9907 -0.00000
383 4.0721 -0.00000
384 4.1672 -0.00000
385 4.3949 -0.00000
386 4.5650 -0.00000
387 4.6024 -0.00000
388 4.6298 -0.00000
389 4.6538 -0.00000
390 4.6694 -0.00000
391 4.7232 -0.00000
392 4.7613 -0.00000
393 4.7984 -0.00000
394 4.8211 -0.00000
395 4.8679 -0.00000
396 4.9356 0.00000
397 4.9567 0.00000
398 4.9829 0.00000
399 5.0060 0.00000
400 5.0270 0.00000
401 5.0402 0.00000
402 5.0876 0.00000
403 5.1039 0.00000
404 5.1348 0.00000
405 5.2183 0.00000
406 5.2417 0.00000
407 5.3640 0.00000
408 5.4120 0.00000
409 5.4601 0.00000
410 5.5274 0.00000
411 5.6006 0.00000
412 5.6608 0.00000
413 5.7010 0.00000
414 5.7973 0.00000
415 5.8733 0.00000
416 5.9389 0.00000
417 5.9830 0.00000
418 6.0786 0.00000
419 6.1452 0.00000
420 6.1686 0.00000
421 6.2105 0.00000
422 6.2744 0.00000
423 6.3231 0.00000
424 6.3564 0.00000
425 6.3625 0.00000
426 6.4283 0.00000
427 6.5095 0.00000
428 6.5591 0.00000
429 6.5909 0.00000
430 6.6684 0.00000
431 6.7004 0.00000
432 6.7153 0.00000
433 6.7283 0.00000
434 6.7760 0.00000
435 6.7905 0.00000
436 6.8503 0.00000
437 6.8801 0.00000
438 6.9131 0.00000
439 6.9327 0.00000
440 6.9956 0.00000
441 7.0003 0.00000
442 7.0316 0.00000
443 7.0763 0.00000
444 7.1320 0.00000
445 7.1417 0.00000
446 7.1750 0.00000
447 7.1926 0.00000
448 7.2225 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.453 -0.030 -0.314 -0.105 -0.003 -0.070
-4.357 2.232 0.286 0.051 0.240 0.067 0.003 0.046
-0.453 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035
-0.030 0.051 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.314 0.240 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3729.91630 114.19511 -2963.93633 -196.83382 2265.96349 1120.07526
Hartree 6049.57670 9693.30282 6536.55856 -318.01663 1157.60973 205.12588
E(xc) -2772.36496 -2774.44862 -2772.16912 0.97946 5.80382 4.90325
Local -10948.00332-18531.22725-12261.48833 541.53597 -3351.97401 -1245.49212
n-local -1260.13784 -1258.60476 -1257.77658 -8.15941 0.01524 -5.24568
augment 137.07533 139.35746 140.82027 -0.36917 2.26722 0.25603
Kinetic 11608.13711 11705.11535 11662.90574 -16.91214 -81.13726 -75.13442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8189073 -16.4955102 -19.2714035 2.2242492 -1.4517729 4.4882165
in kB -12.9255770 -10.7581102 -12.5685038 1.4506200 -0.9468232 2.9271436
external PRESSURE = -12.0840637 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.129E+02 -.770E+02 0.523E+02 0.140E+02 0.793E+02 -.354E+01 -.113E+01 -.225E+01 -.155E-02 -.480E-03 -.446E-03
-.559E+02 0.707E+02 -.960E+02 0.564E+02 -.714E+02 0.966E+02 -.508E+00 0.655E+00 -.580E+00 -.335E-03 -.962E-03 -.130E-03
-.524E+02 -.251E+02 -.187E+02 0.530E+02 0.262E+02 0.185E+02 -.605E+00 -.106E+01 0.212E+00 0.967E-03 -.136E-02 -.118E-02
-.297E+02 -.337E+01 -.372E+01 0.332E+02 0.422E+01 0.634E+01 -.355E+01 -.839E+00 -.263E+01 -.123E-02 -.146E-02 -.186E-02
-.551E+02 -.760E+02 -.415E+01 0.553E+02 0.794E+02 0.248E+01 -.168E+00 -.338E+01 0.167E+01 0.149E-02 -.125E-02 -.139E-02
-.603E+02 -.766E+01 0.290E+01 0.598E+02 0.814E+01 -.404E+01 0.528E+00 -.477E+00 0.115E+01 0.111E-02 -.277E-03 0.845E-04
-.404E+02 0.110E+03 -.429E+02 0.399E+02 -.111E+03 0.426E+02 0.444E+00 0.108E+01 0.273E+00 0.568E-03 -.538E-03 0.221E-02
-.360E+02 0.149E+03 -.124E+03 0.357E+02 -.152E+03 0.126E+03 0.262E+00 0.293E+01 -.118E+01 -.995E-03 -.963E-03 0.209E-02
-.101E+02 0.703E+02 0.270E+02 0.754E+01 -.711E+02 -.305E+02 0.252E+01 0.807E+00 0.346E+01 -.678E-03 0.114E-02 0.231E-02
-.451E+02 0.227E+02 0.228E+02 0.422E+02 -.247E+02 -.256E+02 0.288E+01 0.194E+01 0.288E+01 0.618E-03 0.622E-03 0.155E-02
-.336E+02 0.230E+02 0.813E+01 0.349E+02 -.204E+02 -.259E+01 -.133E+01 -.252E+01 -.555E+01 0.702E-03 0.176E-02 0.555E-03
-.982E+02 -.435E+02 0.117E+03 0.997E+02 0.442E+02 -.118E+03 -.153E+01 -.682E+00 0.128E+01 -.630E-03 -.127E-04 0.432E-03
-.620E+02 -.900E+02 0.925E+02 0.640E+02 0.914E+02 -.931E+02 -.196E+01 -.145E+01 0.604E+00 0.789E-03 0.179E-02 -.640E-03
0.355E+02 -.363E+01 0.101E+03 -.356E+02 0.396E+00 -.108E+03 0.122E+00 0.324E+01 0.674E+01 -.118E-02 0.142E-02 -.103E-02
0.147E+03 0.607E+02 -.542E+01 -.148E+03 -.613E+02 0.646E+01 0.135E+01 0.606E+00 -.105E+01 -.183E-02 0.371E-02 0.117E-04
0.129E+03 0.996E+02 0.395E+01 -.131E+03 -.101E+03 -.392E+01 0.147E+01 0.914E+00 -.110E-01 -.108E-02 0.262E-02 -.786E-03
-.135E+02 -.725E+02 0.713E+02 0.171E+02 0.790E+02 -.696E+02 -.363E+01 -.654E+01 -.171E+01 0.123E-02 0.130E-02 -.532E-03
-.104E+03 0.100E+02 0.629E+02 0.106E+03 -.116E+02 -.632E+02 -.194E+01 0.161E+01 0.270E+00 -.110E-02 0.198E-02 0.689E-03
-.141E+03 -.166E+02 0.232E+02 0.143E+03 0.162E+02 -.236E+02 -.226E+01 0.415E+00 0.336E+00 -.473E-03 -.128E-03 0.140E-02
-.261E+02 -.223E+01 0.361E+02 0.235E+02 -.313E+01 -.392E+02 0.254E+01 0.537E+01 0.314E+01 0.103E-03 -.590E-03 0.886E-03
0.630E+02 -.842E+02 0.124E+02 -.644E+02 0.850E+02 -.117E+02 0.144E+01 -.841E+00 -.721E+00 -.576E-03 -.261E-04 0.805E-04
0.922E+02 -.606E+02 0.643E+02 -.942E+02 0.606E+02 -.643E+02 0.198E+01 -.604E-01 0.541E-01 0.115E-02 0.215E-02 -.536E-03
-.345E+02 -.161E+02 -.265E+02 0.354E+02 0.196E+02 0.288E+02 -.923E+00 -.353E+01 -.233E+01 -.158E-02 0.364E-03 0.160E-02
-.427E+02 0.292E+02 -.472E+02 0.437E+02 -.291E+02 0.481E+02 -.948E+00 -.355E-01 -.917E+00 -.125E-02 -.515E-03 0.978E-03
0.353E+02 -.470E+02 -.114E+02 -.358E+02 0.480E+02 0.117E+02 0.473E+00 -.110E+01 -.332E+00 0.141E-02 0.679E-03 0.111E-02
-.291E+02 -.312E+02 -.228E+02 0.307E+02 0.342E+02 0.257E+02 -.157E+01 -.296E+01 -.295E+01 -.106E-05 -.102E-02 0.669E-05
0.107E+03 -.650E+02 -.275E+01 -.109E+03 0.668E+02 0.147E+01 0.231E+01 -.180E+01 0.128E+01 0.314E-02 0.488E-03 -.207E-02
0.990E+02 -.194E+02 -.289E+02 -.999E+02 0.194E+02 0.281E+02 0.899E+00 0.271E-02 0.763E+00 0.195E-02 0.112E-02 -.245E-02
0.295E+02 0.530E+02 -.660E+02 -.291E+02 -.543E+02 0.659E+02 -.382E+00 0.125E+01 0.116E+00 0.236E-03 -.675E-03 -.829E-03
-.471E+02 0.840E+02 -.777E+02 0.496E+02 -.861E+02 0.793E+02 -.247E+01 0.215E+01 -.167E+01 -.120E-02 0.444E-04 0.134E-02
0.833E+02 0.261E+02 -.413E+02 -.854E+02 -.291E+02 0.389E+02 0.206E+01 0.298E+01 0.246E+01 0.155E-02 -.539E-04 -.108E-02
0.660E+02 0.173E+02 -.500E+02 -.673E+02 -.210E+02 0.482E+02 0.128E+01 0.373E+01 0.172E+01 0.227E-02 -.126E-03 -.544E-02
0.791E+02 -.561E+02 -.584E+02 -.749E+02 0.616E+02 0.592E+02 -.420E+01 -.549E+01 -.859E+00 0.329E-02 -.164E-02 -.213E-02
0.271E+02 0.595E+02 -.142E+03 -.267E+02 -.609E+02 0.145E+03 -.393E+00 0.134E+01 -.253E+01 0.269E-03 -.126E-02 -.707E-03
-.397E+02 0.546E+02 -.126E+03 0.408E+02 -.551E+02 0.127E+03 -.106E+01 0.474E+00 -.149E+01 0.230E-02 -.759E-03 0.785E-03
0.708E+02 0.122E+02 -.300E+01 -.762E+02 -.169E+02 0.276E+01 0.540E+01 0.469E+01 0.247E+00 0.165E-02 -.981E-03 -.297E-02
0.116E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.801E+02 0.619E+00 -.259E+01 0.215E+01 0.491E-02 -.269E-02 -.563E-02
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.818E+02 -.682E+02 0.108E+01 -.968E+00 0.206E+01 0.497E-02 -.364E-02 -.552E-02
-.419E+02 -.885E+01 -.548E+02 0.436E+02 0.111E+02 0.612E+02 -.169E+01 -.223E+01 -.639E+01 0.122E-02 0.247E-03 -.361E-03
-.163E+03 0.314E+01 0.267E+01 0.165E+03 -.378E+01 -.381E+01 -.202E+01 0.642E+00 0.114E+01 0.246E-03 -.138E-02 0.815E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.246E+02 -.218E+01 0.387E+00 -.131E+00 0.664E-04 -.204E-02 0.783E-03
-.768E+02 -.300E+02 0.198E+02 0.761E+02 0.290E+02 -.263E+02 0.707E+00 0.976E+00 0.650E+01 0.146E-03 -.593E-03 -.232E-03
0.808E+02 -.510E+02 -.401E+02 -.822E+02 0.515E+02 0.408E+02 0.141E+01 -.490E+00 -.650E+00 0.108E-02 0.390E-03 -.854E-03
0.130E+03 -.103E+02 -.152E+02 -.132E+03 0.106E+02 0.149E+02 0.212E+01 -.246E+00 0.303E+00 0.115E-02 0.151E-02 0.108E-02
-.294E+02 -.782E+01 -.352E+02 0.292E+02 0.980E+01 0.391E+02 0.230E+00 -.197E+01 -.389E+01 -.442E-03 0.422E-03 0.534E-03
0.485E+02 0.302E+02 0.851E+01 -.493E+02 -.305E+02 -.751E+01 0.818E+00 0.294E+00 -.979E+00 0.553E-03 -.129E-02 -.427E-03
-.522E+02 -.605E+02 0.583E+02 0.529E+02 0.615E+02 -.579E+02 -.632E+00 -.975E+00 -.474E+00 0.131E-02 -.184E-02 0.121E-02
-.405E+02 -.479E+02 0.124E+02 0.398E+02 0.486E+02 -.834E+01 0.741E+00 -.680E+00 -.409E+01 0.142E-02 -.263E-02 -.258E-03
-.103E+03 -.785E+02 0.989E+02 0.105E+03 0.803E+02 -.990E+02 -.243E+01 -.184E+01 0.123E+00 0.130E-02 -.239E-02 -.295E-03
-.195E+02 -.178E+02 0.920E+02 0.203E+02 0.178E+02 -.926E+02 -.788E+00 0.686E-01 0.619E+00 -.867E-03 -.340E-03 -.356E-03
0.114E+03 0.449E+02 0.795E+02 -.115E+03 -.456E+02 -.798E+02 0.899E+00 0.686E+00 0.305E+00 -.104E-02 0.958E-03 -.138E-02
0.139E+03 0.832E+02 0.271E+02 -.141E+03 -.855E+02 -.268E+02 0.257E+01 0.223E+01 -.257E+00 -.109E-02 -.164E-03 0.562E-04
0.746E+02 0.292E+02 0.626E+02 -.734E+02 -.304E+02 -.662E+02 -.121E+01 0.117E+01 0.358E+01 -.727E-03 0.387E-03 -.157E-02
-.178E+02 -.451E+02 0.119E+02 0.168E+02 0.485E+02 -.164E+02 0.988E+00 -.339E+01 0.452E+01 -.213E-02 -.184E-02 -.991E-03
0.372E+02 -.161E+02 -.691E+02 -.389E+02 0.178E+02 0.749E+02 0.170E+01 -.174E+01 -.572E+01 -.435E-03 0.146E-03 -.132E-03
0.161E+03 0.214E+02 0.533E+01 -.163E+03 -.221E+02 -.688E+01 0.244E+01 0.732E+00 0.152E+01 -.329E-02 0.157E-02 -.203E-05
0.157E+03 0.158E+02 -.277E+02 -.159E+03 -.164E+02 0.275E+02 0.153E+01 0.610E+00 0.252E+00 -.169E-02 0.120E-02 -.279E-02
-.151E+02 -.378E+02 -.260E+02 0.169E+02 0.360E+02 0.188E+02 -.177E+01 0.180E+01 0.727E+01 -.107E-03 0.750E-03 -.106E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.171E+01 -.706E+00 -.867E+00 -.222E-02 -.313E-03 -.145E-02
-.145E+03 -.394E+02 -.995E+02 0.147E+03 0.391E+02 0.998E+02 -.227E+01 0.267E+00 -.352E+00 -.197E-02 0.124E-03 0.100E-02
0.293E+01 -.252E+02 -.154E+02 -.895E+01 0.287E+02 0.179E+02 0.602E+01 -.344E+01 -.243E+01 -.306E-03 0.221E-03 -.318E-03
0.374E+02 -.371E+02 0.105E+03 -.378E+02 0.376E+02 -.107E+03 0.471E+00 -.539E+00 0.261E+01 -.106E-02 0.308E-03 -.132E-02
0.974E+02 -.622E+02 0.128E+03 -.982E+02 0.632E+02 -.129E+03 0.891E+00 -.930E+00 0.110E+01 -.142E-02 0.158E-02 0.148E-03
0.309E+02 0.405E+02 0.478E+02 -.272E+02 -.444E+02 -.508E+02 -.366E+01 0.388E+01 0.306E+01 0.108E-03 0.139E-02 -.162E-02
-.172E+02 0.506E+02 -.115E+03 0.172E+02 -.504E+02 0.116E+03 0.331E-01 -.205E+00 -.940E+00 -.159E-03 0.222E-02 -.307E-03
-.760E+02 0.543E+02 -.953E+02 0.770E+02 -.551E+02 0.964E+02 -.976E+00 0.795E+00 -.113E+01 0.412E-03 0.901E-03 -.113E-02
0.561E+02 -.142E+01 0.403E+02 -.578E+02 0.411E+01 -.374E+02 0.167E+01 -.270E+01 -.281E+01 -.127E-02 0.816E-03 0.500E-03
0.830E+02 0.515E+02 0.435E+02 -.841E+02 -.521E+02 -.431E+02 0.110E+01 0.553E+00 -.408E+00 -.967E-03 0.331E-03 -.168E-02
-.300E+02 -.228E+02 0.199E+02 0.301E+02 0.237E+02 -.192E+02 -.147E+00 -.961E+00 -.670E+00 -.101E-02 0.198E-02 -.689E-03
0.394E+02 -.101E+02 0.204E+02 -.419E+02 0.119E+02 -.174E+02 0.245E+01 -.176E+01 -.306E+01 -.607E-03 -.321E-03 -.201E-03
-.117E+03 -.448E+02 -.480E+01 0.119E+03 0.469E+02 0.476E+01 -.267E+01 -.212E+01 0.664E-01 -.483E-03 -.461E-03 -.201E-02
-.793E+02 0.191E+02 -.190E+02 0.804E+02 -.188E+02 0.186E+02 -.108E+01 -.260E+00 0.354E+00 -.219E-02 -.227E-03 0.331E-03
0.584E+02 0.928E+02 0.344E+00 -.589E+02 -.935E+02 -.108E+01 0.565E+00 0.762E+00 0.738E+00 0.600E-03 -.143E-04 -.718E-03
0.139E+03 0.972E+02 0.390E+02 -.142E+03 -.990E+02 -.392E+02 0.239E+01 0.178E+01 0.197E+00 -.996E-03 0.768E-03 -.625E-03
-.758E+01 0.756E+02 0.299E+01 0.101E+02 -.778E+02 -.569E+01 -.246E+01 0.225E+01 0.269E+01 -.155E-02 0.455E-03 -.363E-03
-.527E+02 0.451E+02 -.438E+02 0.540E+02 -.480E+02 0.408E+02 -.120E+01 0.289E+01 0.293E+01 -.168E-02 -.112E-03 -.211E-02
-.187E+02 0.123E+01 -.749E+02 0.157E+02 0.410E+01 0.770E+02 0.301E+01 -.532E+01 -.210E+01 -.159E-02 -.103E-02 -.388E-03
0.770E+02 0.657E+02 0.535E+02 -.788E+02 -.674E+02 -.549E+02 0.178E+01 0.162E+01 0.147E+01 -.219E-02 -.719E-03 -.216E-02
0.718E+02 0.626E+02 0.150E+02 -.739E+02 -.634E+02 -.153E+02 0.208E+01 0.813E+00 0.330E+00 -.254E-02 -.154E-02 -.148E-02
-.747E+02 0.334E+02 -.642E+02 0.779E+02 -.400E+02 0.629E+02 -.329E+01 0.657E+01 0.135E+01 -.652E-03 -.364E-03 0.151E-03
-.144E+03 -.660E+02 -.144E+03 0.146E+03 0.672E+02 0.145E+03 -.170E+01 -.119E+01 -.869E+00 -.338E-02 -.225E-02 -.857E-03
-.154E+03 -.241E+02 -.147E+03 0.157E+03 0.242E+02 0.149E+03 -.256E+01 -.110E+00 -.147E+01 -.260E-02 -.152E-02 -.958E-03
-.471E+02 -.560E+02 0.329E+02 0.442E+02 0.560E+02 -.368E+02 0.301E+01 0.859E-01 0.387E+01 0.198E-02 -.585E-02 -.141E-02
0.837E+00 -.716E+02 -.459E+02 -.173E+00 0.728E+02 0.479E+02 -.670E+00 -.121E+01 -.198E+01 0.362E-02 0.418E-03 0.951E-05
0.118E+03 0.213E+01 0.134E+02 -.120E+03 -.323E+01 -.126E+02 0.201E+01 0.110E+01 -.751E+00 0.151E-02 0.125E-02 -.194E-02
-.213E+02 0.859E+01 0.832E+02 0.250E+02 -.121E+02 -.796E+02 -.368E+01 0.349E+01 -.362E+01 0.602E-03 -.114E-02 -.227E-04
-.842E+02 -.707E+02 0.157E+03 0.858E+02 0.713E+02 -.158E+03 -.161E+01 -.614E+00 0.141E+01 0.318E-02 -.267E-02 -.330E-02
-.135E+03 -.557E+02 0.696E+02 0.139E+03 0.555E+02 -.698E+02 -.317E+01 0.197E+00 0.136E+00 0.279E-02 -.351E-02 -.554E-02
0.408E+02 -.234E+02 0.555E+02 -.414E+02 0.278E+02 -.580E+02 0.588E+00 -.441E+01 0.251E+01 0.511E-03 0.158E-02 0.103E-03
0.970E+01 -.262E+02 -.195E+02 -.104E+02 0.277E+02 0.195E+02 0.700E+00 -.152E+01 0.511E-01 0.748E-04 0.776E-03 0.151E-03
-.761E+02 0.750E+01 0.111E+03 0.762E+02 -.662E+01 -.112E+03 -.666E-01 -.879E+00 0.138E+01 -.166E-02 0.492E-03 0.895E-03
-.158E+02 -.255E+02 0.960E+02 0.135E+02 0.295E+02 -.976E+02 0.233E+01 -.400E+01 0.157E+01 -.122E-02 -.111E-03 -.439E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.888E+00 0.604E+00 0.296E+01 -.191E-02 -.614E-04 0.560E-03
-.104E+03 0.532E+02 0.798E+02 0.105E+03 -.539E+02 -.805E+02 -.516E+00 0.731E+00 0.714E+00 -.563E-03 0.362E-03 0.909E-03
-.441E+02 -.367E+01 -.803E+02 0.443E+02 0.336E+01 0.811E+02 -.196E+00 0.325E+00 -.833E+00 0.178E-04 0.701E-04 0.170E-02
0.244E+02 -.377E+02 -.136E+03 -.260E+02 0.386E+02 0.138E+03 0.161E+01 -.872E+00 -.266E+01 0.230E-03 0.138E-02 0.251E-03
-.177E+02 0.204E+02 -.454E+02 0.200E+02 -.240E+02 0.465E+02 -.225E+01 0.361E+01 -.112E+01 -.162E-02 -.866E-03 0.667E-04
-.275E+02 0.708E+02 0.365E+02 0.300E+02 -.738E+02 -.341E+02 -.251E+01 0.304E+01 -.235E+01 -.101E-02 -.442E-03 0.140E-02
0.400E+02 -.336E+02 0.618E+02 -.432E+02 0.385E+02 -.642E+02 0.316E+01 -.490E+01 0.235E+01 -.169E-02 -.113E-02 0.146E-02
0.659E+02 0.831E+02 0.157E+03 -.665E+02 -.847E+02 -.158E+03 0.606E+00 0.163E+01 0.112E+01 -.264E-03 -.148E-02 0.249E-02
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.992E+00 0.838E+00 0.174E+01 0.110E-03 0.374E-03 0.440E-03
0.181E+02 0.144E+02 0.306E+02 -.138E+02 -.199E+02 -.292E+02 -.431E+01 0.551E+01 -.135E+01 0.109E-02 0.125E-02 -.118E-04
-.943E+01 -.110E+03 -.659E+02 0.974E+01 0.112E+03 0.671E+02 -.310E+00 -.190E+01 -.126E+01 0.677E-03 0.201E-03 0.106E-03
-.455E+02 -.960E+02 -.718E+02 0.464E+02 0.967E+02 0.731E+02 -.914E+00 -.684E+00 -.136E+01 -.308E-03 -.613E-03 0.192E-02
0.632E+02 -.350E+01 0.327E+02 -.673E+02 0.542E+01 -.392E+02 0.407E+01 -.192E+01 0.648E+01 -.198E-03 0.184E-02 0.414E-03
0.113E+03 -.479E+02 -.869E+02 -.115E+03 0.489E+02 0.888E+02 0.187E+01 -.989E+00 -.190E+01 0.270E-02 0.194E-02 0.404E-03
0.109E+03 -.738E+02 -.419E+02 -.110E+03 0.745E+02 0.416E+02 0.979E+00 -.688E+00 0.328E+00 0.153E-02 0.635E-03 0.164E-02
0.461E+02 -.439E+02 0.304E+02 -.474E+02 0.447E+02 -.321E+02 0.128E+01 -.843E+00 0.176E+01 -.366E-03 -.168E-02 0.445E-03
-.270E+02 0.445E+02 0.590E+02 0.267E+02 -.443E+02 -.601E+02 0.315E+00 -.210E+00 0.110E+01 -.185E-02 -.285E-02 0.110E-02
-.614E+02 0.713E+02 0.544E+02 0.624E+02 -.718E+02 -.556E+02 -.106E+01 0.451E+00 0.124E+01 -.128E-02 -.112E-02 -.719E-03
0.109E+03 0.545E+01 0.628E+02 -.114E+03 -.523E+01 -.642E+02 0.506E+01 -.223E+00 0.143E+01 -.231E-02 -.177E-02 0.196E-02
-.131E+03 0.355E+02 -.820E+01 0.139E+03 -.367E+02 0.713E+01 -.830E+01 0.116E+01 0.109E+01 -.980E-04 -.136E-02 0.111E-02
-.407E+02 0.384E+02 0.495E+02 0.424E+02 -.400E+02 -.525E+02 -.175E+01 0.160E+01 0.305E+01 0.120E-02 0.144E-02 0.388E-02
0.832E+02 -.720E+02 -.120E+03 -.842E+02 0.745E+02 0.125E+03 0.107E+01 -.248E+01 -.472E+01 0.236E-02 0.141E-02 -.346E-02
-.968E+02 -.141E+02 0.726E+02 0.100E+03 0.130E+02 -.750E+02 -.352E+01 0.106E+01 0.234E+01 0.160E-02 0.933E-05 0.434E-02
0.707E+02 0.925E+00 -.744E+02 -.691E+02 -.230E+01 0.764E+02 -.161E+01 0.138E+01 -.198E+01 0.232E-02 0.128E-02 -.601E-02
0.314E+02 0.619E+02 0.117E+03 -.331E+02 -.636E+02 -.120E+03 0.170E+01 0.171E+01 0.358E+01 -.162E-03 0.311E-02 -.270E-02
-.580E+00 0.221E+02 -.136E+03 0.964E+00 -.226E+02 0.141E+03 -.391E+00 0.499E+00 -.540E+01 0.214E-03 -.117E-03 -.258E-02
0.941E+01 0.887E+02 0.826E+02 -.123E+02 -.955E+02 -.848E+02 0.288E+01 0.672E+01 0.228E+01 -.383E-02 0.435E-03 -.185E-03
0.654E+02 -.288E+02 0.680E+02 -.664E+02 0.294E+02 -.698E+02 0.108E+01 -.640E+00 0.177E+01 -.242E-02 -.336E-02 0.383E-02
0.134E+03 0.926E+01 0.201E+02 -.158E+03 -.245E+02 0.996E+01 0.246E+02 0.152E+02 -.301E+02 0.168E-02 0.108E-01 0.236E-02
0.644E+02 0.174E+03 -.168E+03 -.842E+02 -.224E+03 0.181E+03 0.197E+02 0.498E+02 -.124E+02 -.517E-03 0.174E-02 -.295E-02
0.703E+02 -.186E+03 0.238E+03 -.805E+02 0.227E+03 -.273E+03 0.102E+02 -.412E+02 0.351E+02 -.519E-02 -.605E-02 -.106E-01
-.275E+02 0.286E+03 -.142E+03 0.364E+02 -.329E+03 0.176E+03 -.895E+01 0.432E+02 -.346E+02 -.516E-02 0.790E-02 0.127E-01
-.169E+03 -.277E+03 0.222E+02 0.183E+03 0.331E+03 -.295E+02 -.139E+02 -.534E+02 0.735E+01 -.258E-03 0.158E-02 0.737E-02
-.644E+02 -.242E+02 0.106E+03 0.846E+02 0.364E+02 -.143E+03 -.201E+02 -.123E+02 0.375E+02 0.459E-02 0.350E-02 -.430E-03
-.107E+03 0.248E+03 -.119E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.472E+02 -.160E+02 -.146E-02 -.153E-02 0.966E-02
0.160E+03 -.644E+02 0.175E+03 -.198E+03 0.811E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.664E-02 -.241E-02 0.266E-02
-.116E+03 0.833E+02 -.250E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 0.375E-02 0.518E-02 -.215E-02
0.181E+03 -.205E+03 -.976E+02 -.214E+03 0.249E+03 0.882E+02 0.327E+02 -.442E+02 0.942E+01 0.938E-02 0.300E-02 -.225E-01
-.156E+03 -.248E+02 -.143E+03 0.187E+03 0.171E+02 0.170E+03 -.311E+02 0.770E+01 -.279E+02 -.598E-02 0.167E-02 0.283E-02
-.202E+02 0.216E+03 0.112E+02 -.678E+01 -.261E+03 -.213E+02 0.270E+02 0.459E+02 0.101E+02 -.780E-02 0.455E-02 -.782E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.346E+02 0.226E+02 0.567E-02 -.104E-01 0.256E-02
0.347E+03 0.131E+03 0.879E+01 -.397E+03 -.151E+03 0.853E+00 0.501E+02 0.200E+02 -.964E+01 -.369E-03 -.157E-02 -.375E-02
-.255E+03 -.985E+02 -.262E+03 0.286E+03 0.102E+03 0.303E+03 -.318E+02 -.341E+01 -.407E+02 0.193E-01 -.207E-01 -.655E-02
-.212E+03 -.566E+02 -.195E+03 0.233E+03 0.827E+02 0.220E+03 -.210E+02 -.261E+02 -.250E+02 0.719E-02 -.872E-02 -.278E-02
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.132E+02 -.189E-02 -.194E-02 0.420E-02
-.112E+03 -.666E+02 0.193E+03 0.156E+03 0.920E+02 -.213E+03 -.442E+02 -.253E+02 0.196E+02 0.875E-02 0.952E-03 0.205E-02
0.218E+03 0.160E+03 0.158E+02 -.269E+03 -.179E+03 -.649E+01 0.506E+02 0.188E+02 -.926E+01 0.345E-02 0.531E-02 -.264E-02
-.283E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.157E+02 0.642E-03 0.763E-02 -.123E-01
0.112E+03 -.969E+02 -.953E+02 -.121E+03 0.125E+03 0.128E+03 0.829E+01 -.277E+02 -.331E+02 0.113E-01 0.198E-02 0.202E-02
0.219E+03 0.544E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.255E+02 0.104E+02 -.454E+02 0.378E-02 0.715E-02 0.586E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 -.103E-02 -.425E-02 -.298E-02
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.270E+02 -.411E+02 -.821E-02 -.647E-02 0.130E-02
-.124E+02 0.815E+02 0.274E+03 0.197E+02 -.808E+02 -.330E+03 -.723E+01 -.659E+00 0.558E+02 -.258E-02 0.874E-03 0.235E-02
-.107E+02 -.424E+02 0.241E+01 0.109E+02 0.479E+02 -.469E+01 -.219E+00 -.554E+01 0.228E+01 0.341E-03 0.267E-03 -.522E-03
-.436E+01 0.565E+02 -.477E+02 0.383E+01 -.619E+02 0.501E+02 0.523E+00 0.534E+01 -.246E+01 0.142E-05 0.263E-03 0.662E-03
-.425E+02 -.143E+02 0.545E+02 0.458E+02 0.158E+02 -.590E+02 -.338E+01 -.147E+01 0.457E+01 0.726E-04 0.924E-04 -.286E-04
-.247E+02 -.425E+02 0.189E+02 0.285E+02 0.469E+02 -.184E+02 -.386E+01 -.439E+01 -.442E+00 0.181E-03 0.133E-03 -.213E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.217E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 -.162E-03 0.985E-03 0.200E-03
0.567E+02 0.468E+02 -.294E+01 -.607E+02 -.511E+02 0.239E+01 0.395E+01 0.425E+01 0.556E+00 -.436E-03 0.341E-03 0.228E-03
-.350E+02 0.260E+02 0.195E+02 0.386E+02 -.303E+02 -.213E+02 -.360E+01 0.432E+01 0.180E+01 0.526E-03 -.442E-04 0.988E-04
-.641E+02 -.481E+01 -.134E+01 0.700E+02 0.499E+01 0.190E+01 -.585E+01 -.181E+00 -.555E+00 0.501E-04 0.182E-03 0.548E-03
0.291E+02 -.352E+02 -.114E+02 -.324E+02 0.394E+02 0.137E+02 0.335E+01 -.422E+01 -.227E+01 -.131E-03 0.182E-04 0.229E-03
0.442E+02 0.749E+00 0.175E+02 -.500E+02 -.156E+01 -.175E+02 0.579E+01 0.810E+00 0.200E-01 -.311E-04 0.387E-03 -.217E-04
0.399E+02 -.230E+02 0.242E+01 -.440E+02 0.264E+02 -.498E+01 0.414E+01 -.337E+01 0.255E+01 0.714E-03 0.397E-03 -.375E-03
-.238E+02 0.314E+02 -.249E+02 0.280E+02 -.347E+02 0.274E+02 -.426E+01 0.330E+01 -.251E+01 -.380E-03 -.353E-05 0.290E-03
-.227E+01 0.381E+02 -.615E+02 0.238E+01 -.426E+02 0.655E+02 -.106E+00 0.450E+01 -.397E+01 0.103E-03 -.610E-04 0.160E-03
-.431E+02 0.233E+02 -.560E+02 0.472E+02 -.235E+02 0.601E+02 -.408E+01 0.250E+00 -.416E+01 0.117E-03 0.137E-03 0.495E-04
0.324E+02 -.253E+02 0.334E+02 -.326E+02 0.300E+02 -.371E+02 0.254E+00 -.470E+01 0.370E+01 0.105E-02 -.339E-03 -.874E-03
0.408E+02 -.274E+02 0.351E+02 -.452E+02 0.280E+02 -.391E+02 0.438E+01 -.591E+00 0.393E+01 0.738E-03 -.499E-03 -.134E-02
-.562E+02 0.225E+01 0.158E+02 0.606E+02 -.364E+01 -.195E+02 -.433E+01 0.139E+01 0.371E+01 0.315E-03 -.351E-03 0.871E-04
-.713E+02 -.911E+01 -.118E+02 0.769E+02 0.930E+01 0.135E+02 -.561E+01 -.193E+00 -.165E+01 0.294E-03 -.519E-03 0.251E-03
0.456E+02 -.287E+02 -.235E+02 -.499E+02 0.303E+02 0.271E+02 0.431E+01 -.157E+01 -.357E+01 -.348E-03 0.228E-03 0.248E-03
0.753E+02 -.223E+01 0.939E+01 -.809E+02 0.186E+01 -.111E+02 0.560E+01 0.371E+00 0.166E+01 -.257E-03 0.231E-03 0.771E-04
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.304E+02 -.470E+01 -.360E+01 0.256E+00 0.496E-03 -.425E-03 0.762E-04
0.487E+02 0.327E+02 -.591E+01 -.534E+02 -.362E+02 0.613E+01 0.469E+01 0.359E+01 -.223E+00 0.108E-03 -.431E-04 -.121E-03
0.657E+02 0.178E+02 0.129E+02 -.699E+02 -.200E+02 -.167E+02 0.415E+01 0.219E+01 0.377E+01 -.530E-03 0.348E-03 -.108E-03
0.657E+02 0.126E+02 -.850E+01 -.713E+02 -.129E+02 0.100E+02 0.558E+01 0.252E+00 -.153E+01 -.281E-03 0.310E-03 -.696E-03
-.623E+02 -.321E+02 -.497E+02 0.663E+02 0.338E+02 0.536E+02 -.401E+01 -.167E+01 -.386E+01 0.373E-04 0.282E-03 0.418E-03
-.713E+02 -.841E+01 -.316E+02 0.771E+02 0.816E+01 0.303E+02 -.576E+01 0.247E+00 0.130E+01 0.322E-03 -.475E-04 0.176E-04
0.118E+02 -.701E+01 0.424E+02 -.110E+02 0.731E+01 -.483E+02 -.750E+00 -.299E+00 0.589E+01 -.645E-03 0.137E-03 0.444E-04
0.486E+02 -.339E+02 0.473E+02 -.525E+02 0.367E+02 -.506E+02 0.386E+01 -.281E+01 0.331E+01 -.217E-03 0.239E-03 0.411E-03
-.183E+01 0.148E+02 -.596E+02 0.137E+01 -.145E+02 0.653E+02 0.469E+00 -.217E+00 -.568E+01 -.412E-04 0.450E-03 -.721E-05
-.376E+02 0.288E+02 -.384E+02 0.416E+02 -.315E+02 0.416E+02 -.400E+01 0.266E+01 -.319E+01 0.661E-04 0.129E-03 -.437E-03
-.405E+02 -.254E+02 -.976E+01 0.452E+02 0.290E+02 0.987E+01 -.472E+01 -.361E+01 -.108E+00 -.405E-04 0.247E-03 0.843E-05
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.338E+01 0.122E+00 0.747E-04 0.427E-04 -.330E-03
0.413E+02 0.312E+02 0.388E+02 -.445E+02 -.357E+02 -.413E+02 0.320E+01 0.445E+01 0.244E+01 -.549E-03 0.455E-03 -.506E-03
0.479E+02 0.297E+02 0.115E+02 -.539E+02 -.297E+02 -.124E+02 0.589E+01 0.593E-01 0.853E+00 0.271E-03 -.582E-03 -.439E-03
-.456E+02 -.333E+02 -.478E+02 0.484E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.279E+01 -.114E-03 0.251E-03 0.114E-03
-.681E+02 -.703E+01 -.524E+02 0.738E+02 0.638E+01 0.539E+02 -.576E+01 0.635E+00 -.154E+01 0.690E-04 -.541E-03 -.469E-03
0.598E+01 -.262E+02 -.577E+02 -.768E+01 0.279E+02 0.629E+02 0.169E+01 -.167E+01 -.518E+01 0.551E-03 0.168E-03 0.715E-04
0.734E+02 0.115E+02 -.169E+00 -.792E+02 -.123E+02 0.133E+01 0.573E+01 0.796E+00 -.115E+01 -.950E-04 0.115E-03 -.475E-04
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.705E+02 -.151E+01 -.250E+01 0.515E+01 0.261E-03 -.526E-03 -.209E-03
-.415E+02 -.185E+02 0.146E+02 0.473E+02 0.196E+02 -.156E+02 -.577E+01 -.110E+01 0.100E+01 -.728E-03 -.733E-03 -.748E-03
-.407E+02 0.216E+02 0.634E+02 0.430E+02 -.229E+02 -.687E+02 -.232E+01 0.134E+01 0.525E+01 -.474E-03 -.510E-04 -.845E-06
0.245E+02 -.178E+02 -.570E+02 -.269E+02 0.192E+02 0.622E+02 0.242E+01 -.137E+01 -.522E+01 0.140E-03 0.449E-04 0.136E-03
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.547E-01 0.504E+01 0.299E+01 0.522E-04 -.566E-03 0.554E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.353E+01 0.639E+00 0.463E+01 -.281E-04 0.292E-04 0.100E-04
-.223E+00 -.462E+02 -.372E+02 0.115E+00 0.513E+02 0.401E+02 0.114E+00 -.507E+01 -.293E+01 0.170E-03 -.836E-04 0.110E-03
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.504E+00 -.477E+01 -.622E-04 -.243E-03 0.218E-03
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.172E+02 0.499E+02 0.206E+01 -.136E+01 -.535E+01 0.651E-03 0.300E-03 0.604E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.482E+01 -.311E+01 -.458E+00 0.187E-03 0.188E-03 0.696E-03
-.143E+02 0.259E+02 0.250E+02 0.165E+02 -.273E+02 -.301E+02 -.220E+01 0.149E+01 0.508E+01 -.276E-03 -.657E-03 -.286E-03
-.400E+02 0.358E+02 0.211E+02 0.450E+02 -.387E+02 -.215E+02 -.495E+01 0.291E+01 0.493E+00 0.196E-04 -.345E-03 -.300E-03
0.559E+02 0.261E+01 0.316E+02 -.615E+02 -.446E+01 -.359E+02 0.556E+01 0.185E+01 0.433E+01 -.363E-03 -.207E-03 0.115E-04
0.994E+01 -.184E+02 0.176E+02 -.129E+02 0.202E+02 -.224E+02 0.293E+01 -.182E+01 0.484E+01 -.613E-03 -.679E-04 -.206E-03
-----------------------------------------------------------------------------------------------
0.870E+01 0.511E+01 0.605E+02 -.663E-12 -.309E-12 0.178E-13 -.876E+01 -.513E+01 -.604E+02 0.404E-01 -.146E-01 -.546E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67070 5.98899 11.87874 0.003506 0.011720 -0.004872
0.30107 6.68612 12.47447 0.003033 0.000119 0.000977
0.38982 7.95965 11.89383 -0.001640 -0.010887 0.000399
12.84764 8.07473 10.86365 -0.006269 0.011122 -0.012957
1.31525 8.90226 12.32637 -0.000769 -0.000708 -0.003886
2.12903 8.48661 13.37349 0.004054 -0.000852 0.007091
2.05406 7.20416 0.46539 -0.006766 0.001751 -0.004447
1.14372 6.25240 0.02183 0.002765 -0.003239 0.008278
2.90513 7.17462 1.68230 0.000628 0.001504 -0.005612
3.02389 9.31759 0.74302 0.001593 -0.005964 0.001101
3.67145 9.07027 3.10906 -0.005440 -0.004160 -0.002161
4.61062 10.08995 3.24755 0.002196 0.004123 0.004859
4.70146 10.80277 4.44459 -0.000032 0.000290 -0.000024
3.84550 10.47563 5.49451 0.000593 0.001566 0.001309
2.91203 9.43919 5.36381 0.003597 0.002903 -0.003765
2.82442 8.73721 4.17546 0.006464 0.012399 0.010004
4.49165 12.27790 7.01495 -0.000010 0.008287 0.003108
5.87987 12.37828 7.04951 0.011465 -0.007544 -0.001807
6.46254 0.03441 7.62735 -0.002693 0.005917 0.007649
5.65289 1.04227 8.15442 0.007288 0.005847 -0.002841
4.26020 0.94924 8.07641 -0.002732 0.004664 0.007654
3.68546 13.30028 7.50316 -0.007571 -0.008476 -0.002878
7.21184 2.06577 9.84745 0.015770 -0.016259 0.013736
7.33249 3.43492 10.41881 0.009590 -0.000694 0.008444
6.37316 4.25003 9.81039 -0.002058 0.001180 -0.004763
5.68066 3.45294 8.77479 0.017653 0.002387 0.019109
6.17474 5.58221 10.16022 0.003795 0.002729 0.000683
7.05327 6.06383 11.12260 -0.000862 -0.001846 -0.002730
8.03094 5.25558 11.70812 0.001994 -0.003610 0.002227
8.19585 3.91009 11.40013 -0.000921 -0.008192 0.000900
8.88939 6.10787 12.55800 0.003543 0.003399 -0.001802
7.25247 7.45706 11.60278 -0.004431 0.012486 -0.005293
9.31656 8.56517 12.54666 -0.013166 -0.004821 -0.002470
10.31654 8.50394 0.05229 0.017740 0.018661 -0.001692
11.30968 9.47386 0.08335 -0.001074 0.001021 -0.004468
11.28435 10.52775 12.64423 0.003471 0.000290 0.004511
10.25090 10.63424 11.71410 0.002019 0.005650 -0.011285
9.26817 9.65141 11.65799 0.015812 -0.003454 0.002090
12.64243 11.96788 0.42308 0.000696 -0.001519 0.000003
0.44395 12.09772 0.79798 0.004354 0.000855 -0.002545
0.76473 12.49686 2.10124 0.002646 0.001110 0.004280
13.27339 12.79903 2.99440 0.006414 -0.002532 -0.004969
11.93911 12.77631 2.56476 -0.001552 0.008932 0.014332
11.61882 12.34701 1.29344 -0.007336 0.002500 -0.008786
12.61774 12.31936 5.28799 -0.001868 0.003868 0.006600
12.67833 13.03037 6.57028 -0.024523 -0.007394 0.017319
0.19789 0.47508 6.50628 0.004671 -0.002397 -0.009681
0.67888 0.52742 5.08057 -0.002779 0.001569 0.009836
0.61935 1.16338 7.64130 -0.003822 -0.002202 0.001280
13.38652 0.96186 8.79018 -0.010026 -0.002428 -0.001173
12.22050 0.20159 8.76495 -0.012486 -0.005649 0.000393
11.85340 12.89151 7.67523 -0.001263 -0.002738 -0.007765
11.52190 0.31122 10.05828 0.011474 -0.001198 -0.021711
0.04745 1.48954 10.20424 -0.000234 0.000537 0.000658
11.98488 1.47621 12.21798 -0.015837 0.007494 0.002412
10.63310 1.48924 12.61213 0.025491 -0.010574 -0.032315
10.26270 1.93545 0.40847 -0.005228 0.002375 0.008506
11.23002 2.40221 1.29971 -0.003597 0.002320 0.006048
12.57680 2.36659 0.93072 -0.008528 0.002261 0.012463
12.95567 1.89576 13.14742 0.004552 -0.010413 -0.020967
9.82820 3.39277 3.05930 -0.003783 0.000542 0.003765
8.87628 4.03427 2.25945 -0.004240 0.004163 0.000189
7.80875 4.71363 2.85393 0.007161 -0.006246 -0.010916
7.68244 4.75555 4.24048 -0.016640 0.009619 0.018579
8.62866 4.09616 5.03794 0.006617 -0.006142 -0.009012
9.69028 3.41454 4.45571 -0.003462 0.004385 0.002697
5.44447 5.37617 5.40521 -0.011230 -0.004152 -0.005846
5.16355 6.51636 6.35247 -0.018345 -0.003541 0.000702
6.27203 7.37120 6.34737 0.005774 0.000402 -0.002663
7.22185 6.88332 5.32436 0.017723 0.009129 -0.014637
6.41329 8.45209 7.21400 -0.010945 0.016330 0.015435
5.33949 8.65958 8.06861 0.012084 -0.001743 -0.007554
4.18644 7.87345 8.02521 -0.014221 -0.002969 0.004969
4.06623 6.76897 7.17770 -0.000530 -0.005051 -0.003205
3.18104 8.49673 8.93488 0.027595 0.000508 -0.015142
5.13738 9.75958 9.04168 0.018767 0.015273 0.002056
3.07146 10.78790 10.00833 0.005103 0.010405 0.005230
1.70728 10.93930 9.73658 0.003126 -0.010274 -0.006948
1.03405 12.10595 10.08948 0.003485 -0.002371 -0.001372
1.73345 13.18715 10.63342 -0.002755 0.000923 -0.001471
3.06428 12.99418 11.01851 0.008808 -0.005470 0.004285
3.72659 11.79987 10.73264 -0.003354 -0.001157 0.000743
1.50051 3.63592 10.04600 0.040130 -0.001493 0.008222
0.09830 3.06474 10.20456 -0.002922 0.003819 -0.017429
12.63789 3.59367 9.21858 0.015237 -0.006664 0.015677
13.03303 4.30897 8.13967 0.013931 0.006601 -0.006339
0.90429 4.53026 7.85828 -0.019568 -0.000758 -0.009715
1.86290 4.17986 8.74579 -0.001127 0.005574 0.005235
11.14430 5.87648 7.93390 -0.001937 -0.007329 0.007096
10.92846 6.99947 7.01665 -0.002716 -0.002785 0.005618
11.57171 6.71522 5.80340 0.001623 -0.000048 -0.003560
12.36384 5.47297 5.98997 0.006935 -0.005780 -0.006896
11.44079 7.53996 4.68849 -0.002919 0.009629 -0.004865
10.67899 8.68443 4.90424 0.003484 -0.002808 -0.003184
10.15458 9.01393 6.15606 -0.001709 0.011831 -0.001669
10.23741 8.17786 7.25699 -0.001313 0.000381 0.008631
9.37311 10.26003 6.03244 0.004474 -0.002534 -0.007545
10.14628 9.66995 3.92648 0.004069 -0.002703 -0.005194
8.65679 11.69523 4.15008 0.009137 -0.007504 0.013404
7.86080 11.58054 3.00639 -0.002385 0.001253 -0.001242
7.06610 12.65083 2.59405 0.005696 -0.004893 0.006154
7.06994 0.36801 3.33961 0.003955 -0.003275 -0.002904
7.91031 0.49582 4.45110 0.000713 -0.001721 0.002245
8.70421 12.90675 4.85209 -0.001043 0.004295 0.000240
5.61665 1.72474 1.94626 0.001099 0.001502 -0.010956
4.42856 2.45265 2.05682 0.001248 0.004058 0.009349
3.78156 2.86439 0.89459 -0.001245 0.002839 -0.004457
4.29991 2.54427 13.10646 -0.003928 -0.001508 0.008994
5.48474 1.81302 13.02044 -0.006694 0.002790 -0.005788
6.16280 1.41019 0.69964 0.005639 -0.002836 0.008431
12.13059 6.88207 10.96300 0.006899 -0.004653 0.005689
3.40640 8.49268 1.83658 0.004817 0.003006 0.010595
6.21400 2.15248 8.84152 -0.006414 0.004142 0.002129
8.45536 7.44632 12.35405 -0.007226 -0.008721 -0.005548
13.45364 13.01279 4.39321 0.001297 -0.004405 -0.000690
12.34631 1.05510 10.90277 -0.003810 0.003603 0.016099
6.75695 5.63168 4.89999 -0.014461 0.004385 0.005904
3.77915 9.66593 9.47310 -0.006407 -0.005065 0.001035
12.11279 5.04248 7.33821 0.005731 -0.002087 -0.003804
9.35273 10.57740 4.67032 0.000985 -0.002436 0.004325
3.80899 11.10490 6.71439 0.004514 0.000284 -0.008734
12.24537 4.86756 12.12458 -0.000056 -0.016130 0.004248
12.60778 8.97870 10.07518 0.000635 -0.013876 0.007479
3.10441 6.24600 2.45040 -0.001998 -0.003139 0.006620
3.33008 10.49108 0.60269 -0.002029 -0.002104 -0.002155
12.31591 11.47023 12.63870 0.002657 0.000499 0.010512
7.79705 1.05128 10.18587 -0.007709 0.005474 0.000489
4.82007 3.82965 7.99113 -0.001687 0.001884 -0.014226
9.80931 5.74435 13.27336 -0.006156 0.006561 -0.003036
6.54313 8.42896 11.38925 0.011334 0.001900 -0.005351
10.97766 2.78097 2.61128 0.001363 -0.006590 -0.021692
11.99844 11.29219 5.04517 -0.000858 -0.002500 -0.002054
1.51037 1.26111 4.57853 0.011297 -0.000201 -0.003128
10.40998 13.32230 10.30471 -0.004090 0.000233 0.003072
2.27131 3.70029 11.01108 -0.027413 -0.008847 -0.039728
1.22940 1.00337 10.84520 -0.002368 -0.005078 0.000243
4.74716 4.42679 5.11385 0.003071 -0.002555 -0.000086
8.22087 7.44274 4.89232 -0.028558 -0.015064 0.010517
2.04355 8.09387 9.14743 -0.018148 -0.008101 0.003183
5.94849 10.60079 9.38268 -0.019362 -0.006439 -0.004061
6.24146 1.43909 3.14722 0.004467 0.007813 -0.004384
10.59671 5.67130 9.01595 -0.004068 -0.008038 -0.003014
13.11306 4.91111 5.21019 -0.015916 0.004011 0.015071
8.81245 10.87496 6.93624 -0.001457 -0.003536 0.008296
10.29235 9.69324 2.71914 -0.003484 -0.002562 0.008955
1.35726 9.90933 11.91720 0.002378 -0.003595 -0.001947
1.04835 5.26694 0.47869 -0.002019 0.001797 0.001084
5.24580 10.35580 2.40499 0.002610 0.000306 0.010126
5.41699 11.61736 4.53781 0.001085 0.010235 0.004862
2.23588 9.22408 6.19146 -0.008496 0.007402 0.005026
2.07928 7.94997 4.06221 0.002480 0.004527 -0.000446
6.52305 11.57209 6.70343 -0.000762 0.003096 -0.000228
7.54618 0.08747 7.71885 -0.001946 0.005199 0.000739
3.63586 1.73023 8.50460 0.006806 -0.004236 -0.003115
2.60782 13.15890 7.49571 -0.005696 0.000139 -0.002339
5.41515 6.20355 9.68869 -0.001504 0.002931 -0.004036
8.97296 3.29972 11.86093 -0.006367 0.003267 -0.002854
10.33382 7.69360 0.77288 0.004545 0.006374 0.005018
12.08313 9.42729 0.84809 0.006179 0.003726 0.007398
10.21118 11.48416 11.03553 0.003864 -0.002919 -0.006353
8.46758 9.74143 10.92490 0.002537 -0.002751 -0.006823
1.23950 11.83696 0.10055 0.014223 -0.001595 -0.001185
1.80812 12.53048 2.41651 -0.003460 -0.003419 0.009296
11.14206 13.07171 3.24705 0.008739 -0.004641 -0.007385
10.57894 12.27933 0.97788 -0.004898 0.000127 -0.006452
1.48564 1.82216 7.61100 0.008860 0.005615 0.000864
10.98732 12.22733 7.70578 0.009184 0.007438 -0.003466
9.87003 1.11302 11.93296 -0.002534 0.007677 0.004981
9.21383 1.89386 0.69901 -0.017233 0.003809 0.006403
13.33162 2.68417 1.65148 0.011491 0.002193 0.001507
0.47758 1.85568 12.89985 -0.007252 -0.000645 -0.008947
9.00487 4.07127 1.18117 -0.004772 0.001140 -0.007226
7.08846 5.24616 2.23103 0.001536 0.000252 -0.001720
8.53861 4.14141 6.12591 0.005084 0.002633 -0.007697
10.44181 2.91226 5.06644 0.004411 -0.004058 0.002226
7.28634 9.10445 7.22526 -0.000026 0.000105 0.001325
3.17162 6.15011 7.15651 0.003302 -0.000397 -0.002076
1.13616 10.13656 9.27713 -0.007867 0.005681 0.002746
13.50349 12.12485 9.92609 -0.022090 0.009126 -0.000089
3.58967 0.32763 11.53467 0.005543 -0.005632 -0.001199
4.76742 11.68651 11.02399 -0.007698 -0.009726 -0.004675
13.30836 3.36712 11.21421 -0.002527 0.003726 0.014495
11.58195 3.42842 9.42663 -0.010431 -0.001261 0.002925
1.17420 5.01120 6.91772 0.005167 -0.003158 -0.002121
2.91519 4.39332 8.56352 0.010791 -0.004728 -0.005426
11.87347 7.29206 3.71859 -0.001725 -0.000867 0.002436
9.78407 8.42053 8.21828 0.001995 -0.002334 0.008410
7.83901 10.64037 2.45552 -0.005765 0.006228 -0.000345
6.41060 12.53408 1.73249 -0.002150 0.003051 -0.003500
7.89531 1.43386 5.00237 0.006764 -0.002180 0.003220
9.33566 13.00275 5.73320 0.000056 -0.004291 0.001127
4.04611 2.70067 3.04838 0.003565 0.002843 -0.011999
2.86384 3.44876 0.97679 -0.004055 0.001232 0.002164
5.90015 1.53838 12.05037 -0.007205 -0.004528 0.005108
7.10103 0.86248 0.61790 -0.008334 0.001097 -0.000708
11.34884 6.62807 10.35038 -0.002447 -0.001700 0.002644
3.77569 2.86855 12.20902 0.002713 -0.002558 0.009422
-----------------------------------------------------------------------------------
total drift: -0.019065 -0.030871 0.062288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6151746872 eV
energy without entropy= -1428.6636806750 energy(sigma->0) = -1428.63134335
d Force = 0.9728194E-04[-0.308E-04, 0.225E-03] d Energy = 0.6930542E-04 0.280E-04
d Force = 0.8718577E+00[ 0.872E+00, 0.872E+00] d Ewald = 0.8718571E+00 0.587E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1762748E-03 (-0.6421014E-02)
number of electron 691.9999989 magnetization
augmentation part 29.5080134 magnetization
free energy = -0.142861536093E+04 energy without entropy= -0.142866390296E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1215998E-03 (-0.1476371E-03)
number of electron 691.9999989 magnetization
augmentation part 29.5080250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
0.9108
free energy = -0.142861548253E+04 energy without entropy= -0.142866403586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.9235977E-05 (-0.3331956E-05)
number of electron 691.9999989 magnetization
augmentation part 29.5080250 magnetization
free energy = -0.142861547330E+04 energy without entropy= -0.142866404476E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1514 2 -55.2425 3 -55.2591 4 -57.1718 5 -55.1041
6 -55.3082 7 -55.3245 8 -55.2096 9 -57.2463 10 -57.2675
11 -55.3588 12 -54.4442 13 -54.3265 14 -55.8767 15 -54.3787
16 -54.4950 17 -55.6875 18 -54.2669 19 -54.3643 20 -55.4120
21 -54.4178 22 -54.2563 23 -57.4308 24 -55.5412 25 -55.5387
26 -57.4763 27 -55.4413 28 -55.5465 29 -55.5131 30 -55.3627
31 -57.4090 32 -57.4539 33 -55.3278 34 -54.1329 35 -54.0854
36 -55.4438 37 -53.8948 38 -54.1566 39 -55.5862 40 -54.1536
41 -54.3225 42 -55.2712 43 -54.2822 44 -54.1383 45 -57.3179
46 -55.3441 47 -55.4264 48 -57.3138 49 -55.2958 50 -55.4982
51 -55.2661 52 -55.2139 53 -56.9564 54 -57.5103 55 -55.3882
56 -54.2160 57 -54.3060 58 -55.7148 59 -54.1904 60 -54.2892
61 -55.9974 62 -54.4041 63 -54.5796 64 -55.4216 65 -54.6832
66 -54.5255 67 -57.2363 68 -55.4064 69 -55.4051 70 -57.2963
71 -55.2434 72 -55.3486 73 -55.3980 74 -55.3295 75 -57.3405
76 -57.1836 77 -55.3264 78 -54.1869 79 -54.2401 80 -55.7652
81 -54.1497 82 -54.2034 83 -56.4601 84 -55.0462 85 -55.0409
86 -56.0553 87 -55.1930 88 -54.6315 89 -57.8792 90 -55.6080
91 -55.6156 92 -57.7306 93 -55.4230 94 -55.4494 95 -55.4317
96 -55.4094 97 -57.3559 98 -57.3010 99 -55.4557 100 -54.5547
101 -54.4420 102 -55.8730 103 -54.3241 104 -54.5325 105 -55.4731
106 -53.8011 107 -53.8621 108 -53.6677 109 -53.9939 110 -54.0597
111 -70.2706 112 -70.6232 113 -70.9170 114 -70.8768 115 -70.7024
116 -70.5781 117 -70.6115 118 -70.7088 119 -71.1993 120 -70.8038
121 -77.2675 122 -75.8438 123 -75.8158 124 -75.9478 125 -76.0050
126 -76.8720 127 -76.1028 128 -76.1969 129 -76.1504 130 -76.1577
131 -77.3129 132 -76.0954 133 -75.9483 134 -75.5388 135 -75.7608
136 -77.1987 137 -75.8669 138 -76.0307 139 -76.0257 140 -75.8900
141 -77.1412 142 -76.7000 143 -76.4530 144 -76.0703 145 -75.9904
146 -37.9642 147 -38.1158 148 -37.6278 149 -37.6384 150 -37.7615
151 -37.7720 152 -37.4861 153 -37.5087 154 -37.7518 155 -37.6564
156 -38.4147 157 -38.2235 158 -37.2940 159 -37.4226 160 -36.9698
161 -37.2933 162 -37.3475 163 -37.4309 164 -37.5836 165 -37.4489
166 -38.2983 167 -38.1280 168 -37.2518 169 -37.7325 170 -37.4188
171 -37.4451 172 -37.6382 173 -37.7389 174 -38.0445 175 -37.8794
176 -38.1769 177 -38.2705 178 -37.2818 179 -37.6884 180 -37.3795
181 -37.2115 182 -37.8888 183 -38.1175 184 -38.1925 185 -37.7529
186 -38.3363 187 -38.3722 188 -37.7116 189 -37.7552 190 -37.6075
191 -37.8222 192 -36.8930 193 -37.0509 194 -37.3469 195 -37.5820
196 -39.8448 197 -36.8252
E-fermi : -0.4010 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9921 2.00000
2 -22.6749 2.00000
3 -22.6614 2.00000
4 -22.6283 2.00000
5 -22.6220 2.00000
6 -22.5781 2.00000
7 -22.5663 2.00000
8 -22.5361 2.00000
9 -22.4692 2.00000
10 -22.4464 2.00000
11 -22.4069 2.00000
12 -22.4010 2.00000
13 -22.3584 2.00000
14 -22.2924 2.00000
15 -22.2244 2.00000
16 -22.1053 2.00000
17 -22.0891 2.00000
18 -21.9798 2.00000
19 -21.9349 2.00000
20 -21.8963 2.00000
21 -21.8887 2.00000
22 -21.8717 2.00000
23 -21.8000 2.00000
24 -21.7398 2.00000
25 -21.4938 2.00000
26 -20.2782 2.00000
27 -19.9549 2.00000
28 -19.8913 2.00000
29 -19.8751 2.00000
30 -19.7757 2.00000
31 -19.7368 2.00000
32 -19.7364 2.00000
33 -19.7031 2.00000
34 -19.6587 2.00000
35 -19.3829 2.00000
36 -18.1656 2.00000
37 -18.1069 2.00000
38 -17.9749 2.00000
39 -17.9378 2.00000
40 -17.7547 2.00000
41 -17.2840 2.00000
42 -17.1372 2.00000
43 -17.1191 2.00000
44 -16.9786 2.00000
45 -16.9073 2.00000
46 -16.8487 2.00000
47 -16.7705 2.00000
48 -16.6933 2.00000
49 -16.5953 2.00000
50 -16.4068 2.00000
51 -16.0234 2.00000
52 -15.9580 2.00000
53 -15.8654 2.00000
54 -15.7569 2.00000
55 -15.6246 2.00000
56 -15.3641 2.00000
57 -15.2751 2.00000
58 -15.2566 2.00000
59 -15.0727 2.00000
60 -15.0106 2.00000
61 -14.9916 2.00000
62 -14.7843 2.00000
63 -14.7540 2.00000
64 -14.7261 2.00000
65 -14.4261 2.00000
66 -14.3387 2.00000
67 -14.2975 2.00000
68 -14.2233 2.00000
69 -14.2005 2.00000
70 -14.1781 2.00000
71 -14.0883 2.00000
72 -14.0323 2.00000
73 -13.9913 2.00000
74 -13.9751 2.00000
75 -13.9308 2.00000
76 -13.8728 2.00000
77 -13.7161 2.00000
78 -13.6474 2.00000
79 -13.4951 2.00000
80 -13.3889 2.00000
81 -13.0453 2.00000
82 -12.9230 2.00000
83 -12.8862 2.00000
84 -12.7894 2.00000
85 -12.6648 2.00000
86 -12.5691 2.00000
87 -12.5548 2.00000
88 -12.5069 2.00000
89 -12.4500 2.00000
90 -12.2893 2.00000
91 -12.1742 2.00000
92 -12.0038 2.00000
93 -11.9707 2.00000
94 -11.7457 2.00000
95 -11.7083 2.00000
96 -11.6242 2.00000
97 -11.4652 2.00000
98 -11.4523 2.00000
99 -11.3247 2.00000
100 -11.2123 2.00000
101 -11.1713 2.00000
102 -11.0741 2.00000
103 -11.0449 2.00000
104 -10.9984 2.00000
105 -10.9769 2.00000
106 -10.9022 2.00000
107 -10.8377 2.00000
108 -10.6909 2.00000
109 -10.6521 2.00000
110 -10.5732 2.00000
111 -10.5495 2.00000
112 -10.5307 2.00000
113 -10.4238 2.00000
114 -10.3795 2.00000
115 -10.3391 2.00000
116 -10.2726 2.00000
117 -10.2678 2.00000
118 -10.2049 2.00000
119 -10.1866 2.00000
120 -10.1060 2.00000
121 -10.0561 2.00000
122 -10.0067 2.00000
123 -9.9216 2.00000
124 -9.8013 2.00000
125 -9.7145 2.00000
126 -9.5732 2.00000
127 -9.4739 2.00000
128 -9.4209 2.00000
129 -9.3303 2.00000
130 -9.2204 2.00000
131 -9.1775 2.00000
132 -9.1178 2.00000
133 -9.0988 2.00000
134 -9.0441 2.00000
135 -8.9512 2.00000
136 -8.8618 2.00000
137 -8.8200 2.00000
138 -8.8043 2.00000
139 -8.7899 2.00000
140 -8.7077 2.00000
141 -8.6977 2.00000
142 -8.4678 2.00000
143 -8.4050 2.00000
144 -8.3518 2.00000
145 -8.2834 2.00000
146 -8.1407 2.00000
147 -8.1059 2.00000
148 -8.0819 2.00000
149 -8.0126 2.00000
150 -7.9052 2.00000
151 -7.8633 2.00000
152 -7.8448 2.00000
153 -7.7984 2.00000
154 -7.7881 2.00000
155 -7.7135 2.00000
156 -7.6716 2.00000
157 -7.6272 2.00000
158 -7.5736 2.00000
159 -7.5269 2.00000
160 -7.4264 2.00000
161 -7.3907 2.00000
162 -7.3452 2.00000
163 -7.2991 2.00000
164 -7.2164 2.00000
165 -7.1956 2.00000
166 -7.1595 2.00000
167 -7.1405 2.00000
168 -7.1219 2.00000
169 -7.1167 2.00000
170 -7.1001 2.00000
171 -7.0547 2.00000
172 -7.0336 2.00000
173 -7.0225 2.00000
174 -7.0039 2.00000
175 -6.9636 2.00000
176 -6.9366 2.00000
177 -6.9136 2.00000
178 -6.8900 2.00000
179 -6.8557 2.00000
180 -6.8232 2.00000
181 -6.8138 2.00000
182 -6.7958 2.00000
183 -6.7486 2.00000
184 -6.7425 2.00000
185 -6.6913 2.00000
186 -6.6859 2.00000
187 -6.6595 2.00000
188 -6.6374 2.00000
189 -6.5900 2.00000
190 -6.5731 2.00000
191 -6.5248 2.00000
192 -6.4780 2.00000
193 -6.4603 2.00000
194 -6.4392 2.00000
195 -6.3990 2.00000
196 -6.3804 2.00000
197 -6.3781 2.00000
198 -6.3557 2.00000
199 -6.3362 2.00000
200 -6.2940 2.00000
201 -6.2697 2.00000
202 -6.2270 2.00000
203 -6.1970 2.00000
204 -6.1822 2.00000
205 -6.1464 2.00000
206 -6.1273 2.00000
207 -6.1062 2.00000
208 -6.0980 2.00000
209 -6.0517 2.00000
210 -6.0288 2.00000
211 -6.0055 2.00000
212 -5.9941 2.00000
213 -5.9515 2.00000
214 -5.9438 2.00000
215 -5.9199 2.00000
216 -5.9066 2.00000
217 -5.8907 2.00000
218 -5.8696 2.00000
219 -5.8523 2.00000
220 -5.8271 2.00000
221 -5.7989 2.00000
222 -5.7691 2.00000
223 -5.7563 2.00000
224 -5.7125 2.00000
225 -5.6935 2.00000
226 -5.6828 2.00000
227 -5.6388 2.00000
228 -5.6185 2.00000
229 -5.5771 2.00000
230 -5.5515 2.00000
231 -5.5329 2.00000
232 -5.5195 2.00000
233 -5.5167 2.00000
234 -5.4614 2.00000
235 -5.4514 2.00000
236 -5.4001 2.00000
237 -5.3792 2.00000
238 -5.3583 2.00000
239 -5.3297 2.00000
240 -5.3100 2.00000
241 -5.2858 2.00000
242 -5.2572 2.00000
243 -5.2401 2.00000
244 -5.2090 2.00000
245 -5.1901 2.00000
246 -5.1788 2.00000
247 -5.1198 2.00000
248 -5.1024 2.00000
249 -5.0940 2.00000
250 -5.0775 2.00000
251 -5.0573 2.00000
252 -5.0123 2.00000
253 -4.9808 2.00000
254 -4.9660 2.00000
255 -4.9402 2.00000
256 -4.9199 2.00000
257 -4.8526 2.00000
258 -4.8423 2.00000
259 -4.8190 2.00000
260 -4.7841 2.00000
261 -4.7702 2.00000
262 -4.7382 2.00000
263 -4.6951 2.00000
264 -4.6442 2.00000
265 -4.6308 2.00000
266 -4.5633 2.00000
267 -4.4926 2.00000
268 -4.4005 2.00000
269 -4.3429 2.00000
270 -4.3179 2.00000
271 -4.2956 2.00000
272 -4.1472 2.00000
273 -4.1457 2.00000
274 -4.1117 2.00000
275 -4.0810 2.00000
276 -3.9934 2.00000
277 -3.9924 2.00000
278 -3.8705 2.00000
279 -3.8164 2.00000
280 -3.7135 2.00000
281 -3.6083 2.00000
282 -3.5665 2.00000
283 -3.4530 2.00000
284 -3.4458 2.00000
285 -3.4250 2.00000
286 -3.4081 2.00000
287 -3.2718 2.00000
288 -3.1375 2.00000
289 -3.0658 2.00000
290 -2.9883 2.00000
291 -2.9348 2.00000
292 -2.9078 2.00000
293 -2.8742 2.00000
294 -2.8717 2.00000
295 -2.8493 2.00000
296 -2.8135 2.00000
297 -2.7852 2.00000
298 -2.7567 2.00000
299 -2.7448 2.00000
300 -2.6831 2.00000
301 -2.6385 2.00000
302 -2.6290 2.00000
303 -2.6013 2.00000
304 -2.5637 2.00000
305 -2.5169 2.00000
306 -2.4949 2.00000
307 -2.4755 2.00000
308 -2.3923 2.00000
309 -2.3797 2.00000
310 -2.3750 2.00000
311 -2.3584 2.00000
312 -2.3217 2.00000
313 -2.3035 2.00000
314 -2.2939 2.00000
315 -2.2381 2.00000
316 -2.2230 2.00000
317 -2.1918 2.00000
318 -2.0789 2.00000
319 -1.9921 2.00000
320 -1.9401 2.00000
321 -1.8969 2.00000
322 -1.8648 2.00000
323 -1.8507 2.00000
324 -1.8188 2.00000
325 -1.8073 2.00000
326 -1.7949 2.00000
327 -1.7788 2.00000
328 -1.7477 2.00000
329 -1.6900 2.00000
330 -1.6484 2.00000
331 -1.6431 2.00000
332 -1.5651 2.00000
333 -1.5554 2.00000
334 -1.5085 2.00000
335 -1.4994 2.00000
336 -1.4714 2.00000
337 -1.4570 2.00000
338 -1.4144 2.00000
339 -1.3935 2.00000
340 -1.3190 2.00000
341 -1.2118 2.00000
342 -0.9011 2.00231
343 -0.7289 2.04249
344 -0.6529 2.07056
345 -0.5593 1.97575
346 -0.5380 1.90889
347 0.4875 -0.00000
348 0.5874 -0.00000
349 0.7842 -0.00000
350 0.8414 -0.00000
351 1.0223 -0.00000
352 1.1500 -0.00000
353 1.6048 -0.00000
354 1.6215 -0.00000
355 1.7696 -0.00000
356 1.7947 -0.00000
357 1.8446 -0.00000
358 1.9101 -0.00000
359 1.9260 -0.00000
360 2.1118 -0.00000
361 2.1731 -0.00000
362 2.6816 -0.00000
363 2.9173 -0.00000
364 3.0152 -0.00000
365 3.0253 -0.00000
366 3.0790 -0.00000
367 3.1680 -0.00000
368 3.1910 -0.00000
369 3.2261 -0.00000
370 3.3037 -0.00000
371 3.3156 -0.00000
372 3.3568 -0.00000
373 3.3820 -0.00000
374 3.4765 -0.00000
375 3.5453 -0.00000
376 3.5484 -0.00000
377 3.5867 -0.00000
378 3.6118 -0.00000
379 3.6871 -0.00000
380 3.7774 -0.00000
381 3.8143 -0.00000
382 3.9910 -0.00000
383 4.0721 -0.00000
384 4.1674 -0.00000
385 4.3949 -0.00000
386 4.5650 -0.00000
387 4.6025 -0.00000
388 4.6299 -0.00000
389 4.6541 -0.00000
390 4.6700 -0.00000
391 4.7233 -0.00000
392 4.7615 -0.00000
393 4.7985 -0.00000
394 4.8213 -0.00000
395 4.8678 -0.00000
396 4.9358 0.00000
397 4.9567 0.00000
398 4.9832 0.00000
399 5.0062 0.00000
400 5.0269 0.00000
401 5.0402 0.00000
402 5.0878 0.00000
403 5.1041 0.00000
404 5.1350 0.00000
405 5.2183 0.00000
406 5.2420 0.00000
407 5.3639 0.00000
408 5.4118 0.00000
409 5.4601 0.00000
410 5.5273 0.00000
411 5.6007 0.00000
412 5.6608 0.00000
413 5.7009 0.00000
414 5.7974 0.00000
415 5.8732 0.00000
416 5.9389 0.00000
417 5.9830 0.00000
418 6.0788 0.00000
419 6.1449 0.00000
420 6.1687 0.00000
421 6.2105 0.00000
422 6.2743 0.00000
423 6.3231 0.00000
424 6.3565 0.00000
425 6.3626 0.00000
426 6.4287 0.00000
427 6.5095 0.00000
428 6.5594 0.00000
429 6.5908 0.00000
430 6.6686 0.00000
431 6.7007 0.00000
432 6.7154 0.00000
433 6.7283 0.00000
434 6.7762 0.00000
435 6.7905 0.00000
436 6.8506 0.00000
437 6.8800 0.00000
438 6.9135 0.00000
439 6.9331 0.00000
440 6.9957 0.00000
441 7.0003 0.00000
442 7.0314 0.00000
443 7.0764 0.00000
444 7.1321 0.00000
445 7.1418 0.00000
446 7.1752 0.00000
447 7.1925 0.00000
448 7.2225 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.452 -0.031 -0.314 -0.105 -0.003 -0.070
-4.356 2.232 0.286 0.052 0.240 0.067 0.003 0.046
-0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.031 0.052 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.314 0.240 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3729.06986 114.38255 -2963.90716 -196.76030 2265.84052 1120.13832
Hartree 6050.44736 9693.67152 6536.40077 -317.87338 1157.42688 205.28777
E(xc) -2772.36796 -2774.45245 -2772.17074 0.97923 5.80413 4.90346
Local -10949.70732-18531.80240-12261.33864 541.28975 -3351.64566 -1245.75661
n-local -1260.13030 -1258.60820 -1257.77585 -8.15721 0.01735 -5.24884
augment 137.07580 139.35970 140.82047 -0.36952 2.26614 0.25643
Kinetic 11608.11475 11705.17546 11662.90141 -16.90399 -81.15164 -75.11263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8231466 -16.4594354 -19.2553639 2.2045880 -1.4422788 4.4679046
in kB -12.9283419 -10.7345828 -12.5580430 1.4377974 -0.9406314 2.9138965
external PRESSURE = -12.0736559 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.128E+02 -.771E+02 0.524E+02 0.140E+02 0.793E+02 -.354E+01 -.113E+01 -.225E+01 0.111E-02 0.323E-03 0.155E-02
-.560E+02 0.707E+02 -.961E+02 0.565E+02 -.714E+02 0.966E+02 -.509E+00 0.654E+00 -.580E+00 0.682E-03 0.920E-03 0.125E-02
-.525E+02 -.251E+02 -.187E+02 0.531E+02 0.262E+02 0.185E+02 -.604E+00 -.105E+01 0.214E+00 -.203E-02 0.245E-02 0.185E-02
-.298E+02 -.335E+01 -.381E+01 0.333E+02 0.419E+01 0.643E+01 -.355E+01 -.840E+00 -.263E+01 -.176E-04 0.172E-02 0.302E-02
-.551E+02 -.760E+02 -.416E+01 0.553E+02 0.794E+02 0.248E+01 -.166E+00 -.338E+01 0.167E+01 -.209E-02 0.101E-02 0.274E-02
-.603E+02 -.767E+01 0.294E+01 0.598E+02 0.815E+01 -.408E+01 0.527E+00 -.477E+00 0.114E+01 -.148E-02 0.513E-03 -.319E-03
-.404E+02 0.110E+03 -.429E+02 0.399E+02 -.111E+03 0.426E+02 0.444E+00 0.108E+01 0.273E+00 -.175E-03 0.382E-03 -.193E-02
-.360E+02 0.149E+03 -.124E+03 0.357E+02 -.152E+03 0.126E+03 0.262E+00 0.293E+01 -.119E+01 0.945E-03 0.900E-03 -.239E-02
-.101E+02 0.703E+02 0.271E+02 0.754E+01 -.711E+02 -.305E+02 0.252E+01 0.808E+00 0.346E+01 0.343E-03 -.112E-02 -.295E-02
-.451E+02 0.228E+02 0.228E+02 0.422E+02 -.247E+02 -.257E+02 0.288E+01 0.194E+01 0.287E+01 -.420E-03 -.491E-03 -.161E-02
-.336E+02 0.230E+02 0.814E+01 0.349E+02 -.204E+02 -.260E+01 -.133E+01 -.252E+01 -.555E+01 -.469E-03 -.118E-02 -.114E-02
-.982E+02 -.435E+02 0.117E+03 0.998E+02 0.442E+02 -.118E+03 -.153E+01 -.679E+00 0.128E+01 0.297E-03 -.682E-03 -.161E-02
-.620E+02 -.900E+02 0.925E+02 0.640E+02 0.914E+02 -.932E+02 -.195E+01 -.145E+01 0.604E+00 -.156E-03 -.120E-02 0.521E-03
0.355E+02 -.364E+01 0.101E+03 -.356E+02 0.409E+00 -.108E+03 0.123E+00 0.324E+01 0.674E+01 0.104E-02 -.864E-03 0.104E-02
0.147E+03 0.607E+02 -.544E+01 -.148E+03 -.613E+02 0.648E+01 0.135E+01 0.605E+00 -.105E+01 0.670E-03 -.303E-02 0.499E-03
0.129E+03 0.996E+02 0.395E+01 -.131E+03 -.101E+03 -.393E+01 0.147E+01 0.913E+00 -.124E-01 -.320E-03 -.326E-02 -.716E-03
-.135E+02 -.725E+02 0.713E+02 0.171E+02 0.791E+02 -.696E+02 -.363E+01 -.655E+01 -.171E+01 0.326E-05 -.177E-02 0.120E-02
-.104E+03 0.100E+02 0.629E+02 0.106E+03 -.116E+02 -.632E+02 -.194E+01 0.161E+01 0.272E+00 0.930E-03 -.127E-02 0.898E-03
-.141E+03 -.166E+02 0.232E+02 0.143E+03 0.162E+02 -.236E+02 -.226E+01 0.414E+00 0.335E+00 0.763E-03 -.898E-03 -.220E-03
-.261E+02 -.224E+01 0.361E+02 0.235E+02 -.312E+01 -.392E+02 0.254E+01 0.537E+01 0.314E+01 0.537E-03 -.109E-02 0.556E-03
0.629E+02 -.842E+02 0.124E+02 -.644E+02 0.850E+02 -.117E+02 0.144E+01 -.842E+00 -.721E+00 0.173E-02 -.251E-02 0.499E-04
0.922E+02 -.606E+02 0.643E+02 -.941E+02 0.607E+02 -.643E+02 0.198E+01 -.577E-01 0.560E-01 -.290E-03 -.147E-02 0.146E-02
-.344E+02 -.161E+02 -.264E+02 0.354E+02 0.197E+02 0.288E+02 -.923E+00 -.353E+01 -.233E+01 0.117E-02 -.854E-03 -.149E-02
-.426E+02 0.292E+02 -.472E+02 0.436E+02 -.291E+02 0.481E+02 -.950E+00 -.342E-01 -.918E+00 0.276E-03 -.246E-03 -.123E-02
0.353E+02 -.470E+02 -.114E+02 -.358E+02 0.481E+02 0.118E+02 0.473E+00 -.110E+01 -.332E+00 -.129E-03 -.107E-02 0.128E-02
-.290E+02 -.313E+02 -.228E+02 0.306E+02 0.343E+02 0.257E+02 -.157E+01 -.296E+01 -.295E+01 -.216E-03 0.233E-03 0.904E-03
0.107E+03 -.650E+02 -.273E+01 -.109E+03 0.668E+02 0.145E+01 0.231E+01 -.180E+01 0.128E+01 -.278E-02 -.528E-03 0.300E-02
0.990E+02 -.194E+02 -.289E+02 -.999E+02 0.194E+02 0.281E+02 0.897E+00 0.215E-02 0.762E+00 -.136E-02 -.156E-03 0.337E-02
0.295E+02 0.530E+02 -.660E+02 -.292E+02 -.543E+02 0.659E+02 -.382E+00 0.125E+01 0.114E+00 -.284E-03 0.650E-03 0.884E-03
-.471E+02 0.839E+02 -.777E+02 0.496E+02 -.861E+02 0.794E+02 -.247E+01 0.215E+01 -.167E+01 0.143E-02 0.202E-03 -.519E-03
0.834E+02 0.261E+02 -.413E+02 -.854E+02 -.291E+02 0.389E+02 0.205E+01 0.298E+01 0.247E+01 -.128E-02 0.582E-03 0.146E-02
0.660E+02 0.173E+02 -.500E+02 -.672E+02 -.210E+02 0.483E+02 0.128E+01 0.373E+01 0.172E+01 -.218E-02 0.163E-03 0.559E-02
0.791E+02 -.561E+02 -.584E+02 -.749E+02 0.616E+02 0.593E+02 -.420E+01 -.549E+01 -.859E+00 -.223E-02 0.151E-02 0.299E-02
0.272E+02 0.596E+02 -.143E+03 -.268E+02 -.609E+02 0.145E+03 -.395E+00 0.134E+01 -.253E+01 -.206E-02 0.345E-03 0.242E-03
-.397E+02 0.546E+02 -.126E+03 0.408E+02 -.551E+02 0.127E+03 -.106E+01 0.474E+00 -.148E+01 -.942E-03 0.145E-02 -.808E-04
0.708E+02 0.122E+02 -.302E+01 -.762E+02 -.169E+02 0.277E+01 0.540E+01 0.469E+01 0.247E+00 -.186E-02 0.513E-03 0.239E-02
0.116E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.801E+02 0.617E+00 -.259E+01 0.215E+01 -.436E-02 0.187E-02 0.625E-02
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.818E+02 -.683E+02 0.107E+01 -.966E+00 0.206E+01 -.526E-02 0.378E-02 0.528E-02
-.419E+02 -.886E+01 -.548E+02 0.436E+02 0.111E+02 0.612E+02 -.169E+01 -.222E+01 -.639E+01 -.100E-02 -.339E-03 0.919E-03
-.163E+03 0.312E+01 0.267E+01 0.165E+03 -.376E+01 -.381E+01 -.201E+01 0.642E+00 0.114E+01 -.108E-02 0.105E-02 -.411E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.245E+02 -.218E+01 0.388E+00 -.130E+00 -.869E-03 0.156E-02 -.121E-02
-.768E+02 -.300E+02 0.197E+02 0.761E+02 0.290E+02 -.262E+02 0.706E+00 0.977E+00 0.651E+01 -.819E-03 0.283E-03 0.321E-04
0.808E+02 -.510E+02 -.401E+02 -.822E+02 0.515E+02 0.408E+02 0.141E+01 -.490E+00 -.652E+00 0.201E-04 -.149E-02 -.830E-03
0.130E+03 -.103E+02 -.152E+02 -.132E+03 0.106E+02 0.149E+02 0.212E+01 -.247E+00 0.309E+00 -.475E-06 -.183E-02 0.320E-03
-.294E+02 -.781E+01 -.352E+02 0.292E+02 0.978E+01 0.391E+02 0.230E+00 -.197E+01 -.388E+01 0.420E-03 -.347E-03 -.814E-03
0.484E+02 0.302E+02 0.853E+01 -.493E+02 -.305E+02 -.753E+01 0.824E+00 0.300E+00 -.981E+00 0.129E-02 0.189E-02 -.106E-02
-.522E+02 -.605E+02 0.583E+02 0.529E+02 0.615E+02 -.579E+02 -.633E+00 -.972E+00 -.473E+00 -.314E-02 0.391E-03 -.932E-03
-.405E+02 -.480E+02 0.125E+02 0.398E+02 0.487E+02 -.836E+01 0.740E+00 -.681E+00 -.409E+01 -.227E-02 0.226E-02 -.879E-03
-.103E+03 -.785E+02 0.989E+02 0.105E+03 0.804E+02 -.990E+02 -.244E+01 -.184E+01 0.126E+00 -.150E-02 0.145E-02 0.101E-03
-.195E+02 -.179E+02 0.920E+02 0.203E+02 0.178E+02 -.926E+02 -.786E+00 0.674E-01 0.621E+00 0.581E-03 -.764E-03 0.313E-03
0.114E+03 0.448E+02 0.796E+02 -.115E+03 -.455E+02 -.799E+02 0.902E+00 0.687E+00 0.304E+00 0.100E-02 -.186E-02 0.137E-04
0.139E+03 0.832E+02 0.270E+02 -.141E+03 -.854E+02 -.268E+02 0.257E+01 0.223E+01 -.256E+00 0.509E-03 0.202E-03 0.168E-02
0.747E+02 0.291E+02 0.626E+02 -.735E+02 -.303E+02 -.662E+02 -.121E+01 0.116E+01 0.358E+01 0.452E-04 -.629E-03 0.281E-02
-.179E+02 -.451E+02 0.119E+02 0.169E+02 0.485E+02 -.164E+02 0.987E+00 -.339E+01 0.452E+01 0.195E-02 0.152E-03 0.191E-02
0.372E+02 -.161E+02 -.691E+02 -.389E+02 0.178E+02 0.748E+02 0.170E+01 -.174E+01 -.572E+01 0.191E-02 -.961E-03 0.775E-03
0.161E+03 0.214E+02 0.528E+01 -.163E+03 -.221E+02 -.683E+01 0.244E+01 0.733E+00 0.152E+01 0.947E-03 -.119E-02 0.272E-02
0.157E+03 0.158E+02 -.277E+02 -.159E+03 -.164E+02 0.275E+02 0.153E+01 0.610E+00 0.252E+00 0.233E-02 -.214E-02 0.368E-03
-.151E+02 -.378E+02 -.260E+02 0.169E+02 0.360E+02 0.187E+02 -.177E+01 0.180E+01 0.727E+01 0.630E-03 -.639E-03 0.127E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.171E+01 -.706E+00 -.870E+00 0.202E-02 -.454E-03 0.263E-03
-.145E+03 -.394E+02 -.995E+02 0.147E+03 0.391E+02 0.999E+02 -.227E+01 0.267E+00 -.349E+00 0.829E-03 -.209E-03 0.801E-03
0.292E+01 -.252E+02 -.154E+02 -.895E+01 0.287E+02 0.178E+02 0.602E+01 -.344E+01 -.243E+01 0.231E-02 -.555E-03 -.323E-03
0.374E+02 -.371E+02 0.105E+03 -.378E+02 0.376E+02 -.107E+03 0.472E+00 -.542E+00 0.262E+01 0.288E-02 -.653E-03 0.812E-03
0.974E+02 -.622E+02 0.128E+03 -.982E+02 0.632E+02 -.129E+03 0.889E+00 -.928E+00 0.110E+01 0.202E-02 -.580E-03 0.190E-02
0.309E+02 0.405E+02 0.478E+02 -.272E+02 -.444E+02 -.509E+02 -.366E+01 0.388E+01 0.305E+01 0.265E-02 -.976E-03 -.726E-03
-.172E+02 0.506E+02 -.115E+03 0.172E+02 -.504E+02 0.116E+03 0.294E-01 -.203E+00 -.939E+00 0.810E-03 -.118E-02 -.709E-03
-.761E+02 0.543E+02 -.952E+02 0.770E+02 -.551E+02 0.964E+02 -.977E+00 0.793E+00 -.114E+01 0.119E-02 -.120E-02 0.458E-03
0.561E+02 -.141E+01 0.403E+02 -.578E+02 0.411E+01 -.375E+02 0.167E+01 -.270E+01 -.281E+01 0.142E-02 -.382E-03 -.134E-02
0.830E+02 0.515E+02 0.435E+02 -.841E+02 -.521E+02 -.431E+02 0.111E+01 0.555E+00 -.407E+00 0.258E-02 0.929E-03 0.912E-03
-.299E+02 -.228E+02 0.199E+02 0.301E+02 0.237E+02 -.193E+02 -.148E+00 -.962E+00 -.667E+00 0.196E-02 -.264E-03 0.110E-02
0.395E+02 -.101E+02 0.204E+02 -.420E+02 0.118E+02 -.174E+02 0.245E+01 -.176E+01 -.306E+01 0.169E-02 0.297E-03 -.500E-03
-.117E+03 -.448E+02 -.479E+01 0.119E+03 0.469E+02 0.473E+01 -.267E+01 -.212E+01 0.666E-01 0.326E-02 0.564E-03 0.579E-03
-.792E+02 0.191E+02 -.190E+02 0.803E+02 -.189E+02 0.186E+02 -.108E+01 -.261E+00 0.353E+00 0.994E-03 0.123E-02 0.170E-02
0.584E+02 0.928E+02 0.326E+00 -.589E+02 -.935E+02 -.106E+01 0.567E+00 0.766E+00 0.737E+00 0.233E-02 0.106E-02 0.197E-03
0.139E+03 0.972E+02 0.390E+02 -.142E+03 -.990E+02 -.392E+02 0.239E+01 0.177E+01 0.198E+00 0.130E-02 0.964E-03 0.823E-03
-.750E+01 0.756E+02 0.298E+01 0.997E+01 -.779E+02 -.568E+01 -.246E+01 0.225E+01 0.269E+01 0.123E-03 0.226E-03 0.161E-02
-.527E+02 0.452E+02 -.438E+02 0.539E+02 -.481E+02 0.409E+02 -.120E+01 0.289E+01 0.293E+01 0.182E-02 -.254E-03 0.249E-02
-.186E+02 0.126E+01 -.749E+02 0.156E+02 0.406E+01 0.770E+02 0.301E+01 -.532E+01 -.210E+01 0.229E-02 0.183E-02 0.113E-02
0.770E+02 0.657E+02 0.535E+02 -.788E+02 -.674E+02 -.550E+02 0.178E+01 0.162E+01 0.147E+01 0.139E-02 0.193E-02 0.296E-02
0.718E+02 0.627E+02 0.149E+02 -.739E+02 -.635E+02 -.153E+02 0.208E+01 0.811E+00 0.327E+00 0.946E-03 0.721E-03 0.148E-02
-.747E+02 0.335E+02 -.642E+02 0.779E+02 -.401E+02 0.629E+02 -.329E+01 0.657E+01 0.135E+01 0.131E-02 0.736E-03 0.685E-03
-.144E+03 -.660E+02 -.144E+03 0.146E+03 0.672E+02 0.145E+03 -.170E+01 -.119E+01 -.869E+00 0.295E-02 0.236E-02 0.861E-03
-.154E+03 -.241E+02 -.147E+03 0.157E+03 0.242E+02 0.149E+03 -.256E+01 -.113E+00 -.147E+01 0.404E-02 0.161E-02 0.129E-02
-.470E+02 -.560E+02 0.330E+02 0.441E+02 0.559E+02 -.369E+02 0.300E+01 0.882E-01 0.387E+01 -.303E-02 0.468E-02 0.340E-02
0.809E+00 -.716E+02 -.460E+02 -.132E+00 0.728E+02 0.480E+02 -.676E+00 -.121E+01 -.198E+01 -.167E-02 -.151E-02 0.368E-02
0.118E+03 0.208E+01 0.134E+02 -.120E+03 -.319E+01 -.126E+02 0.201E+01 0.110E+01 -.752E+00 -.414E-02 -.270E-03 -.436E-03
-.213E+02 0.858E+01 0.832E+02 0.250E+02 -.121E+02 -.796E+02 -.369E+01 0.349E+01 -.361E+01 -.395E-02 0.988E-04 0.631E-03
-.842E+02 -.706E+02 0.157E+03 0.858E+02 0.712E+02 -.158E+03 -.160E+01 -.611E+00 0.141E+01 -.219E-02 0.222E-02 0.261E-02
-.135E+03 -.557E+02 0.696E+02 0.138E+03 0.555E+02 -.698E+02 -.317E+01 0.195E+00 0.135E+00 -.347E-02 0.290E-02 0.522E-02
0.408E+02 -.234E+02 0.555E+02 -.414E+02 0.278E+02 -.580E+02 0.586E+00 -.440E+01 0.251E+01 -.673E-03 -.436E-03 -.723E-03
0.971E+01 -.262E+02 -.195E+02 -.104E+02 0.277E+02 0.194E+02 0.700E+00 -.151E+01 0.509E-01 -.341E-03 -.508E-04 -.118E-02
-.761E+02 0.750E+01 0.111E+03 0.762E+02 -.662E+01 -.112E+03 -.677E-01 -.877E+00 0.139E+01 0.661E-03 0.210E-03 -.181E-02
-.158E+02 -.255E+02 0.960E+02 0.134E+02 0.295E+02 -.975E+02 0.233E+01 -.400E+01 0.157E+01 0.730E-04 0.858E-03 -.745E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.886E+00 0.601E+00 0.296E+01 0.141E-02 -.670E-03 -.933E-03
-.104E+03 0.532E+02 0.798E+02 0.105E+03 -.539E+02 -.805E+02 -.518E+00 0.732E+00 0.714E+00 -.528E-03 -.433E-03 -.920E-03
-.441E+02 -.366E+01 -.803E+02 0.443E+02 0.334E+01 0.811E+02 -.197E+00 0.323E+00 -.833E+00 0.199E-03 -.186E-02 -.209E-02
0.244E+02 -.377E+02 -.136E+03 -.260E+02 0.385E+02 0.138E+03 0.161E+01 -.873E+00 -.266E+01 -.151E-03 -.915E-03 -.167E-02
-.177E+02 0.203E+02 -.454E+02 0.200E+02 -.239E+02 0.465E+02 -.225E+01 0.361E+01 -.112E+01 0.111E-02 0.103E-02 0.287E-03
-.275E+02 0.708E+02 0.365E+02 0.300E+02 -.738E+02 -.341E+02 -.251E+01 0.304E+01 -.235E+01 0.713E-03 -.166E-03 -.990E-03
0.400E+02 -.336E+02 0.619E+02 -.432E+02 0.385E+02 -.642E+02 0.315E+01 -.490E+01 0.235E+01 0.150E-02 0.121E-02 -.274E-02
0.659E+02 0.831E+02 0.157E+03 -.665E+02 -.847E+02 -.158E+03 0.606E+00 0.163E+01 0.112E+01 0.171E-02 0.657E-03 -.205E-02
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.992E+00 0.840E+00 0.174E+01 -.294E-03 -.637E-03 -.197E-02
0.181E+02 0.144E+02 0.306E+02 -.138E+02 -.199E+02 -.293E+02 -.431E+01 0.551E+01 -.135E+01 -.684E-03 -.151E-02 -.414E-03
-.944E+01 -.110E+03 -.659E+02 0.975E+01 0.112E+03 0.671E+02 -.310E+00 -.190E+01 -.126E+01 0.738E-04 -.258E-03 -.147E-03
-.455E+02 -.960E+02 -.718E+02 0.464E+02 0.967E+02 0.731E+02 -.912E+00 -.686E+00 -.136E+01 0.979E-03 0.177E-03 -.202E-02
0.632E+02 -.348E+01 0.327E+02 -.673E+02 0.541E+01 -.392E+02 0.407E+01 -.192E+01 0.648E+01 -.456E-03 -.182E-02 -.995E-03
0.113E+03 -.479E+02 -.869E+02 -.115E+03 0.489E+02 0.888E+02 0.186E+01 -.990E+00 -.190E+01 -.310E-02 -.193E-02 -.224E-02
0.109E+03 -.738E+02 -.419E+02 -.110E+03 0.745E+02 0.416E+02 0.979E+00 -.689E+00 0.329E+00 -.212E-02 -.363E-03 -.181E-02
0.462E+02 -.439E+02 0.304E+02 -.475E+02 0.447E+02 -.321E+02 0.128E+01 -.842E+00 0.176E+01 -.313E-03 0.205E-02 -.189E-02
-.270E+02 0.445E+02 0.590E+02 0.267E+02 -.443E+02 -.601E+02 0.317E+00 -.210E+00 0.110E+01 0.248E-02 0.220E-02 -.107E-02
-.614E+02 0.713E+02 0.544E+02 0.624E+02 -.718E+02 -.556E+02 -.106E+01 0.451E+00 0.124E+01 0.116E-02 0.853E-03 -.195E-02
0.109E+03 0.545E+01 0.627E+02 -.114E+03 -.523E+01 -.641E+02 0.507E+01 -.227E+00 0.143E+01 0.119E-03 0.460E-02 -.267E-02
-.131E+03 0.355E+02 -.814E+01 0.139E+03 -.367E+02 0.707E+01 -.830E+01 0.116E+01 0.108E+01 -.584E-03 0.516E-03 -.385E-02
-.407E+02 0.385E+02 0.494E+02 0.424E+02 -.401E+02 -.525E+02 -.176E+01 0.160E+01 0.305E+01 0.167E-02 -.403E-02 -.151E-02
0.832E+02 -.720E+02 -.120E+03 -.843E+02 0.745E+02 0.125E+03 0.107E+01 -.248E+01 -.472E+01 -.112E-02 0.950E-03 0.431E-02
-.967E+02 -.141E+02 0.727E+02 0.100E+03 0.130E+02 -.751E+02 -.353E+01 0.106E+01 0.234E+01 -.269E-02 0.235E-03 -.453E-02
0.708E+02 0.915E+00 -.745E+02 -.692E+02 -.229E+01 0.765E+02 -.160E+01 0.138E+01 -.198E+01 -.263E-02 -.248E-02 0.470E-02
0.314E+02 0.619E+02 0.117E+03 -.332E+02 -.636E+02 -.120E+03 0.171E+01 0.170E+01 0.359E+01 0.380E-02 -.211E-02 0.428E-03
-.552E+00 0.221E+02 -.136E+03 0.929E+00 -.226E+02 0.141E+03 -.391E+00 0.498E+00 -.541E+01 0.250E-02 0.322E-02 0.351E-02
0.947E+01 0.888E+02 0.826E+02 -.123E+02 -.955E+02 -.848E+02 0.288E+01 0.672E+01 0.228E+01 0.158E-02 0.143E-03 -.396E-03
0.654E+02 -.288E+02 0.680E+02 -.665E+02 0.294E+02 -.698E+02 0.108E+01 -.634E+00 0.177E+01 0.320E-02 0.176E-02 -.494E-02
0.134E+03 0.927E+01 0.201E+02 -.158E+03 -.245E+02 0.995E+01 0.246E+02 0.152E+02 -.301E+02 -.166E-02 -.823E-02 0.678E-03
0.644E+02 0.174E+03 -.168E+03 -.841E+02 -.224E+03 0.181E+03 0.197E+02 0.498E+02 -.124E+02 0.177E-02 0.627E-02 0.216E-02
0.703E+02 -.186E+03 0.238E+03 -.805E+02 0.227E+03 -.273E+03 0.103E+02 -.412E+02 0.351E+02 0.123E-02 0.124E-01 0.567E-02
-.274E+02 0.286E+03 -.142E+03 0.363E+02 -.329E+03 0.176E+03 -.895E+01 0.432E+02 -.346E+02 0.436E-02 -.561E-02 -.148E-01
-.169E+03 -.277E+03 0.222E+02 0.183E+03 0.331E+03 -.296E+02 -.139E+02 -.534E+02 0.735E+01 0.580E-03 -.181E-02 -.667E-02
-.644E+02 -.242E+02 0.106E+03 0.846E+02 0.364E+02 -.143E+03 -.201E+02 -.123E+02 0.375E+02 -.496E-02 -.386E-02 -.180E-02
-.107E+03 0.248E+03 -.119E+03 0.134E+03 -.295E+03 0.134E+03 -.277E+02 0.473E+02 -.160E+02 0.605E-02 -.608E-02 -.629E-02
0.160E+03 -.644E+02 0.175E+03 -.198E+03 0.811E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 -.122E-03 -.136E-02 0.676E-02
-.116E+03 0.832E+02 -.250E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 -.192E-02 -.498E-02 0.399E-02
0.181E+03 -.205E+03 -.976E+02 -.214E+03 0.249E+03 0.881E+02 0.327E+02 -.442E+02 0.943E+01 -.124E-01 0.897E-03 0.218E-01
-.156E+03 -.248E+02 -.143E+03 0.187E+03 0.171E+02 0.171E+03 -.311E+02 0.770E+01 -.279E+02 0.385E-02 0.772E-03 0.383E-02
-.202E+02 0.215E+03 0.112E+02 -.682E+01 -.261E+03 -.213E+02 0.270E+02 0.458E+02 0.101E+02 0.716E-02 -.325E-02 0.585E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.346E+02 0.226E+02 -.106E-01 0.798E-02 -.146E-02
0.347E+03 0.131E+03 0.875E+01 -.397E+03 -.151E+03 0.891E+00 0.501E+02 0.200E+02 -.964E+01 0.235E-02 0.188E-02 0.213E-02
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.303E+03 -.318E+02 -.341E+01 -.407E+02 -.451E-02 0.211E-01 0.248E-01
-.212E+03 -.567E+02 -.195E+03 0.233E+03 0.828E+02 0.220E+03 -.209E+02 -.261E+02 -.250E+02 -.564E-02 0.995E-02 0.373E-02
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.132E+02 -.601E-03 0.388E-03 -.675E-02
-.112E+03 -.667E+02 0.193E+03 0.156E+03 0.920E+02 -.213E+03 -.442E+02 -.253E+02 0.196E+02 0.721E-02 0.708E-02 -.881E-02
0.218E+03 0.160E+03 0.157E+02 -.268E+03 -.179E+03 -.647E+01 0.506E+02 0.188E+02 -.927E+01 0.633E-02 0.562E-03 0.154E-02
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.157E+02 0.976E-02 0.317E-03 0.158E-01
0.112E+03 -.969E+02 -.953E+02 -.120E+03 0.125E+03 0.128E+03 0.828E+01 -.277E+02 -.331E+02 -.103E-01 -.450E-02 -.191E-02
0.219E+03 0.545E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.255E+02 0.104E+02 -.454E+02 -.369E-02 -.348E-02 -.303E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 0.611E-02 0.993E-03 -.521E-02
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.270E+02 -.411E+02 0.886E-02 0.561E-02 -.383E-02
-.124E+02 0.815E+02 0.274E+03 0.197E+02 -.808E+02 -.330E+03 -.723E+01 -.662E+00 0.558E+02 0.338E-02 -.620E-03 -.637E-02
-.107E+02 -.424E+02 0.241E+01 0.109E+02 0.479E+02 -.469E+01 -.219E+00 -.554E+01 0.228E+01 -.536E-03 -.158E-03 0.734E-03
-.435E+01 0.565E+02 -.477E+02 0.382E+01 -.619E+02 0.501E+02 0.524E+00 0.534E+01 -.246E+01 0.142E-03 -.342E-03 -.642E-03
-.425E+02 -.143E+02 0.545E+02 0.458E+02 0.158E+02 -.590E+02 -.338E+01 -.147E+01 0.456E+01 0.533E-04 -.160E-03 -.391E-03
-.246E+02 -.425E+02 0.189E+02 0.285E+02 0.469E+02 -.184E+02 -.386E+01 -.439E+01 -.442E+00 -.347E-04 -.187E-03 0.129E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.217E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 0.725E-04 -.719E-03 -.518E-03
0.567E+02 0.468E+02 -.294E+01 -.607E+02 -.511E+02 0.238E+01 0.395E+01 0.425E+01 0.555E+00 0.193E-03 -.271E-03 -.443E-03
-.350E+02 0.260E+02 0.195E+02 0.386E+02 -.303E+02 -.213E+02 -.360E+01 0.432E+01 0.180E+01 -.365E-03 -.651E-04 0.148E-03
-.641E+02 -.480E+01 -.135E+01 0.700E+02 0.499E+01 0.191E+01 -.585E+01 -.180E+00 -.556E+00 0.333E-04 -.288E-03 -.140E-03
0.291E+02 -.352E+02 -.114E+02 -.324E+02 0.394E+02 0.137E+02 0.335E+01 -.422E+01 -.227E+01 -.166E-04 -.341E-03 0.179E-03
0.442E+02 0.750E+00 0.175E+02 -.500E+02 -.156E+01 -.175E+02 0.579E+01 0.810E+00 0.198E-01 0.959E-05 -.364E-03 0.121E-03
0.399E+02 -.230E+02 0.243E+01 -.440E+02 0.264E+02 -.498E+01 0.414E+01 -.337E+01 0.255E+01 -.375E-03 -.287E-03 0.832E-03
-.238E+02 0.314E+02 -.249E+02 0.280E+02 -.347E+02 0.274E+02 -.426E+01 0.330E+01 -.251E+01 0.355E-03 -.235E-03 -.217E-03
-.226E+01 0.381E+02 -.615E+02 0.237E+01 -.426E+02 0.655E+02 -.104E+00 0.450E+01 -.397E+01 -.323E-03 0.208E-03 -.261E-03
-.431E+02 0.233E+02 -.560E+02 0.472E+02 -.235E+02 0.601E+02 -.407E+01 0.249E+00 -.416E+01 -.351E-03 -.533E-04 -.194E-03
0.324E+02 -.253E+02 0.334E+02 -.326E+02 0.300E+02 -.371E+02 0.254E+00 -.470E+01 0.370E+01 -.101E-02 0.236E-03 0.934E-03
0.408E+02 -.274E+02 0.351E+02 -.451E+02 0.280E+02 -.391E+02 0.437E+01 -.590E+00 0.393E+01 -.749E-03 0.572E-03 0.144E-02
-.562E+02 0.225E+01 0.158E+02 0.606E+02 -.364E+01 -.195E+02 -.433E+01 0.139E+01 0.371E+01 -.498E-03 0.278E-03 -.181E-04
-.713E+02 -.910E+01 -.118E+02 0.769E+02 0.929E+01 0.135E+02 -.561E+01 -.192E+00 -.165E+01 -.444E-03 0.426E-03 -.422E-03
0.456E+02 -.287E+02 -.235E+02 -.499E+02 0.302E+02 0.271E+02 0.431E+01 -.157E+01 -.357E+01 0.216E-03 -.221E-03 -.193E-03
0.753E+02 -.222E+01 0.938E+01 -.809E+02 0.185E+01 -.110E+02 0.560E+01 0.371E+00 0.166E+01 0.260E-03 -.414E-03 -.228E-04
-.522E+02 -.366E+02 0.301E+02 0.569E+02 0.402E+02 -.303E+02 -.470E+01 -.360E+01 0.254E+00 -.741E-03 -.735E-04 -.107E-03
0.487E+02 0.327E+02 -.591E+01 -.534E+02 -.363E+02 0.613E+01 0.469E+01 0.360E+01 -.223E+00 -.157E-03 -.455E-04 0.280E-03
0.657E+02 0.178E+02 0.129E+02 -.699E+02 -.200E+02 -.166E+02 0.415E+01 0.219E+01 0.377E+01 0.424E-04 -.354E-03 0.245E-03
0.657E+02 0.126E+02 -.850E+01 -.713E+02 -.129E+02 0.100E+02 0.558E+01 0.251E+00 -.153E+01 0.313E-03 -.381E-03 0.435E-03
-.622E+02 -.321E+02 -.497E+02 0.663E+02 0.338E+02 0.535E+02 -.401E+01 -.167E+01 -.386E+01 -.152E-03 -.287E-03 -.426E-03
-.713E+02 -.841E+01 -.316E+02 0.771E+02 0.817E+01 0.303E+02 -.576E+01 0.247E+00 0.130E+01 -.335E-04 0.943E-04 0.164E-03
0.118E+02 -.700E+01 0.424E+02 -.110E+02 0.730E+01 -.483E+02 -.750E+00 -.297E+00 0.588E+01 0.750E-03 -.943E-04 0.171E-03
0.486E+02 -.339E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.386E+01 -.281E+01 0.330E+01 0.331E-03 -.301E-04 -.333E-03
-.183E+01 0.147E+02 -.596E+02 0.137E+01 -.145E+02 0.653E+02 0.470E+00 -.218E+00 -.568E+01 0.294E-03 -.352E-03 -.183E-03
-.376E+02 0.288E+02 -.384E+02 0.416E+02 -.315E+02 0.416E+02 -.400E+01 0.266E+01 -.319E+01 -.433E-04 -.388E-04 0.514E-04
-.405E+02 -.254E+02 -.977E+01 0.452E+02 0.290E+02 0.988E+01 -.472E+01 -.361E+01 -.109E+00 0.273E-03 -.220E-03 -.524E-04
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.338E+01 0.122E+00 -.224E-03 0.599E-04 0.149E-04
0.413E+02 0.312E+02 0.388E+02 -.445E+02 -.356E+02 -.413E+02 0.320E+01 0.445E+01 0.244E+01 -.103E-03 -.347E-04 0.634E-03
0.479E+02 0.297E+02 0.115E+02 -.538E+02 -.297E+02 -.124E+02 0.589E+01 0.590E-01 0.853E+00 -.273E-03 0.305E-03 0.416E-03
-.456E+02 -.333E+02 -.478E+02 0.484E+02 0.376E+02 0.506E+02 -.279E+01 -.428E+01 -.279E+01 0.145E-03 -.286E-04 -.330E-04
-.681E+02 -.702E+01 -.524E+02 0.738E+02 0.638E+01 0.539E+02 -.576E+01 0.636E+00 -.154E+01 0.346E-03 0.516E-03 0.362E-03
0.596E+01 -.262E+02 -.577E+02 -.765E+01 0.279E+02 0.629E+02 0.169E+01 -.167E+01 -.518E+01 -.367E-04 -.564E-03 0.933E-04
0.734E+02 0.115E+02 -.169E+00 -.791E+02 -.123E+02 0.132E+01 0.573E+01 0.796E+00 -.115E+01 -.960E-04 -.143E-03 -.173E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.705E+02 -.151E+01 -.250E+01 0.515E+01 -.518E-03 0.533E-03 -.379E-03
-.415E+02 -.185E+02 0.146E+02 0.473E+02 0.196E+02 -.156E+02 -.577E+01 -.110E+01 0.100E+01 0.555E-03 0.517E-03 0.117E-02
-.407E+02 0.216E+02 0.634E+02 0.430E+02 -.229E+02 -.687E+02 -.232E+01 0.135E+01 0.525E+01 0.332E-03 -.608E-05 -.201E-04
0.245E+02 -.178E+02 -.570E+02 -.269E+02 0.192E+02 0.622E+02 0.242E+01 -.136E+01 -.522E+01 -.900E-04 0.408E-04 -.272E-04
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.549E-01 0.504E+01 0.299E+01 0.204E-03 0.262E-03 -.597E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.353E+01 0.638E+00 0.463E+01 0.172E-03 -.987E-04 -.153E-03
-.225E+00 -.462E+02 -.372E+02 0.118E+00 0.513E+02 0.401E+02 0.114E+00 -.507E+01 -.293E+01 0.724E-04 0.477E-04 -.978E-04
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.502E+00 -.477E+01 0.227E-03 0.215E-03 -.180E-03
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.172E+02 0.499E+02 0.205E+01 -.136E+01 -.535E+01 -.863E-03 -.237E-03 -.538E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.482E+01 -.310E+01 -.459E+00 -.295E-03 -.137E-03 -.867E-03
-.143E+02 0.259E+02 0.250E+02 0.165E+02 -.274E+02 -.301E+02 -.220E+01 0.150E+01 0.508E+01 0.565E-03 0.415E-03 0.265E-04
-.400E+02 0.358E+02 0.211E+02 0.450E+02 -.387E+02 -.216E+02 -.495E+01 0.291E+01 0.494E+00 0.192E-03 0.144E-03 -.118E-03
0.559E+02 0.261E+01 0.316E+02 -.615E+02 -.447E+01 -.359E+02 0.556E+01 0.185E+01 0.433E+01 0.233E-03 0.694E-03 0.742E-05
0.995E+01 -.184E+02 0.175E+02 -.129E+02 0.202E+02 -.224E+02 0.293E+01 -.182E+01 0.484E+01 0.187E-03 0.280E-03 -.909E-04
-----------------------------------------------------------------------------------------------
0.877E+01 0.508E+01 0.603E+02 -.535E-12 0.341E-12 -.220E-12 -.882E+01 -.514E+01 -.604E+02 0.272E-01 0.408E-01 0.670E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67080 5.98881 11.87891 -0.002023 0.001962 -0.004830
0.30119 6.68592 12.47458 0.003372 -0.002299 0.002805
0.38996 7.95931 11.89376 0.001704 -0.004633 0.000395
12.84766 8.07453 10.86357 -0.003892 -0.001261 -0.004001
1.31540 8.90201 12.32632 0.002023 -0.001207 -0.001434
2.12921 8.48652 13.37364 0.000950 0.000418 0.002707
2.05415 7.20414 0.46564 -0.006567 0.000829 -0.004150
1.14381 6.25234 0.02213 0.000870 -0.002107 0.006375
2.90514 7.17475 1.68261 0.000821 -0.003859 -0.000790
3.02401 9.31756 0.74325 0.000422 -0.004263 -0.000894
3.67137 9.07034 3.10927 -0.001222 -0.001517 -0.003458
4.61064 10.08996 3.24757 0.004585 0.006804 0.004311
4.70157 10.80297 4.44453 0.003540 0.004964 0.000375
3.84556 10.47600 5.49452 0.002292 0.003182 0.000423
2.91202 9.43964 5.36386 0.001231 0.004220 0.002361
2.82438 8.73758 4.17567 0.003074 0.009914 0.008348
4.49178 12.27830 7.01491 0.002419 0.002493 0.000523
5.88001 12.37843 7.04951 0.013405 -0.003145 0.000329
6.46250 0.03465 7.62756 0.002437 0.002054 0.006073
5.65285 1.04245 8.15457 0.004870 0.008726 -0.000075
4.26007 0.94950 8.07657 0.001543 0.000877 0.006275
3.68553 13.30047 7.50312 -0.007658 -0.000633 0.000915
7.21187 2.06579 9.84792 0.007897 -0.007042 0.007253
7.33256 3.43492 10.41911 0.002660 0.002738 0.004675
6.37328 4.25016 9.81049 -0.000317 -0.001631 -0.003561
5.68085 3.45294 8.77501 0.008862 0.007445 0.010520
6.17499 5.58240 10.16011 0.001814 0.000792 -0.002301
7.05349 6.06392 11.12246 0.000313 -0.001790 -0.002009
8.03101 5.25557 11.70816 0.001546 0.001730 0.002310
8.19580 3.91009 11.40032 -0.001025 -0.006059 0.002237
8.88954 6.10803 12.55786 -0.001161 0.003400 -0.003526
7.25274 7.45725 11.60227 0.001097 0.004655 -0.001106
9.31682 8.56526 12.54645 -0.008558 -0.006701 0.001437
10.31680 8.50411 0.05231 0.011465 0.014058 -0.003574
11.30987 9.47400 0.08328 0.003075 0.000770 0.001400
11.28465 10.52782 12.64413 0.002659 0.002019 0.002144
10.25143 10.63421 11.71373 0.002950 0.004283 -0.009950
9.26879 9.65131 11.65762 0.011364 -0.002152 -0.002301
12.64253 11.96791 0.42308 -0.000392 -0.001066 -0.000861
0.44397 12.09764 0.79793 0.014098 0.000577 -0.000091
0.76474 12.49671 2.10128 0.006786 0.000025 0.002566
13.27345 12.79898 2.99433 0.003840 -0.000478 0.002355
11.93912 12.77644 2.56477 -0.002187 0.006854 0.008167
11.61890 12.34715 1.29326 -0.009157 0.005264 0.001816
12.61770 12.31934 5.28791 -0.005329 0.000691 0.010370
12.67814 13.03014 6.57030 -0.011846 0.001554 0.011684
0.19798 0.47487 6.50629 0.000456 -0.004274 -0.007879
0.67895 0.52720 5.08066 0.002127 0.004470 0.008678
0.61945 1.16323 7.64122 -0.003198 -0.001331 0.005105
13.38633 0.96189 8.79006 -0.009309 -0.003308 -0.000777
12.22021 0.20170 8.76487 -0.006650 -0.002665 -0.004753
11.85331 12.89156 7.67511 -0.004811 -0.004531 -0.003398
11.52182 0.31135 10.05806 0.005112 -0.003887 -0.015536
0.04720 1.48940 10.20424 0.009316 0.005932 -0.001855
11.98471 1.47620 12.21786 -0.007685 0.007190 -0.001049
10.63307 1.48921 12.61179 0.015819 -0.007378 -0.022559
10.26247 1.93550 0.40828 -0.003596 0.000581 0.001620
11.22969 2.40220 1.29957 -0.001007 0.002630 0.006657
12.57653 2.36656 0.93078 0.000484 0.001423 0.007377
12.95555 1.89568 13.14734 -0.000780 -0.007299 -0.012781
9.82790 3.39287 3.05915 -0.001905 0.000561 0.001725
8.87597 4.03446 2.25920 -0.001852 0.001141 0.002713
7.80856 4.71378 2.85392 0.002851 -0.003360 -0.007055
7.68229 4.75566 4.24069 -0.014985 0.009005 0.007076
8.62872 4.09626 5.03792 -0.000049 -0.001316 -0.006117
9.69019 3.41473 4.45563 -0.002328 0.003011 -0.004853
5.44432 5.37619 5.40526 -0.008413 -0.002419 -0.007006
5.16328 6.51633 6.35234 -0.011662 0.001848 0.000593
6.27186 7.37128 6.34726 0.001074 -0.000992 -0.000198
7.22181 6.88344 5.32444 0.000882 -0.000607 -0.009333
6.41307 8.45211 7.21398 -0.009802 0.014860 0.013677
5.33934 8.65947 8.06855 0.004951 -0.002468 -0.005159
4.18619 7.87326 8.02520 -0.006798 0.001202 0.002810
4.06606 6.76887 7.17757 -0.003475 -0.005298 -0.001546
3.18099 8.49668 8.93470 0.010789 -0.003957 -0.008700
5.13712 9.75968 9.04154 0.011605 -0.000649 -0.006598
3.07120 10.78772 10.00827 0.000438 0.006232 0.001391
1.70700 10.93900 9.73633 -0.001252 -0.005881 -0.005887
1.03380 12.10584 10.08945 -0.001469 -0.009654 -0.006125
1.73320 13.18697 10.63338 0.000701 -0.002408 -0.000438
3.06403 12.99390 11.01851 0.009348 -0.003107 0.005128
3.72622 11.79965 10.73255 -0.000853 -0.003351 0.000714
1.50108 3.63549 10.04558 0.014414 -0.001924 -0.013459
0.09857 3.06478 10.20445 -0.001123 -0.000711 -0.015938
12.63833 3.59376 9.21855 0.004434 -0.005785 0.013576
13.03327 4.30906 8.13945 0.003776 0.001373 -0.000067
0.90418 4.53010 7.85784 -0.005621 0.000181 -0.005081
1.86301 4.17972 8.74530 -0.008451 0.002525 0.001886
11.14436 5.87643 7.93407 -0.002634 -0.004050 0.002484
10.92845 6.99946 7.01676 -0.002396 -0.001264 0.005109
11.57163 6.71522 5.80343 -0.000084 0.002201 -0.001910
12.36374 5.47290 5.98999 -0.002948 0.001818 -0.000260
11.44061 7.54010 4.68854 -0.000795 0.003666 -0.001195
10.67900 8.68453 4.90437 0.001719 -0.001293 0.000620
10.15461 9.01408 6.15625 -0.000527 0.007402 0.000750
10.23742 8.17795 7.25718 -0.000778 -0.001021 0.007959
9.37296 10.25996 6.03261 0.002312 -0.000266 -0.001343
10.14618 9.66989 3.92674 0.003987 -0.001989 -0.001715
8.65676 11.69510 4.15040 0.005531 -0.006201 0.007990
7.86081 11.58041 3.00656 -0.000750 0.000001 0.001527
7.06626 12.65076 2.59414 0.004567 -0.003619 0.004678
7.07028 0.36803 3.33962 0.001893 -0.002443 -0.002909
7.91050 0.49583 4.45120 0.001019 -0.000977 0.002206
8.70423 12.90671 4.85226 0.001452 0.001035 0.002874
5.61691 1.72480 1.94622 0.000393 0.001873 -0.004054
4.42891 2.45276 2.05706 -0.001881 0.006117 0.009791
3.78169 2.86446 0.89487 -0.000716 0.002314 0.001209
4.29980 2.54417 13.10677 -0.006690 -0.000005 0.004298
5.48444 1.81287 13.02040 -0.003706 -0.000195 0.001837
6.16268 1.41011 0.69962 0.007735 -0.004309 0.002062
12.13059 6.88181 10.96324 0.002876 -0.003205 0.001227
3.40647 8.49269 1.83686 0.003169 0.003547 0.007335
6.21404 2.15264 8.84184 -0.007191 -0.002479 0.000374
8.45549 7.44647 12.35379 -0.005440 -0.008894 -0.004716
13.45375 13.01273 4.39337 -0.001718 -0.008194 -0.010459
12.34641 1.05524 10.90256 -0.013925 -0.000613 0.020272
6.75678 5.63187 4.89997 -0.014838 -0.000133 0.006805
3.77908 9.66582 9.47298 -0.011063 -0.003291 0.002639
12.11263 5.04241 7.33822 0.009412 -0.003795 -0.002825
9.35255 10.57720 4.67062 -0.000802 0.002170 0.001627
3.80909 11.10534 6.71435 0.002636 -0.002886 -0.008870
12.24532 4.86723 12.12456 0.005989 -0.004457 0.003407
12.60760 8.97814 10.07501 0.000326 -0.001974 0.000338
3.10428 6.24627 2.45102 -0.003669 -0.000641 0.000788
3.33008 10.49111 0.60296 -0.002420 -0.003660 -0.002720
12.31610 11.47035 12.63883 0.001101 -0.001900 0.006273
7.79691 1.05141 10.18625 -0.002064 -0.005280 0.004048
4.82026 3.82962 7.99103 0.005168 -0.000103 -0.006963
9.80941 5.74464 13.27326 -0.002835 0.004364 -0.000239
6.54357 8.42905 11.38845 0.006222 0.008991 -0.005878
10.97743 2.78093 2.61109 -0.002128 -0.004281 -0.016371
11.99816 11.29229 5.04508 0.001485 -0.000120 -0.003349
1.51065 1.26072 4.57857 0.009164 -0.001301 -0.001257
10.40990 13.32224 10.30462 0.002930 0.004379 0.002201
2.27166 3.69957 11.01023 -0.005373 -0.006864 -0.013808
1.22949 1.00304 10.84513 -0.010201 0.002576 -0.000019
4.74712 4.42673 5.11405 0.002188 -0.004555 -0.001037
8.22071 7.44257 4.89259 -0.010049 -0.004265 0.003377
2.04327 8.09385 9.14743 -0.001310 -0.002544 -0.000702
5.94814 10.60081 9.38213 -0.006757 0.008946 0.002773
6.24199 1.43927 3.14720 0.002576 0.007194 -0.007119
10.59680 5.67140 9.01612 -0.004026 -0.009060 -0.001311
13.11277 4.91104 5.21032 -0.006759 -0.002836 0.005348
8.81208 10.87476 6.93648 0.001570 -0.007123 0.002486
10.29221 9.69326 2.71948 -0.002634 -0.002526 -0.000574
1.35747 9.90914 11.91714 0.002035 -0.005056 -0.001977
1.04833 5.26702 0.47918 -0.002068 0.000906 0.001428
5.24589 10.35588 2.40495 0.000467 -0.001494 0.012289
5.41728 11.61769 4.53771 -0.003605 0.004800 0.004059
2.23580 9.22475 6.19164 -0.006878 0.007706 0.002620
2.07906 7.95049 4.06250 0.002473 0.004224 -0.000429
6.52339 11.57225 6.70352 -0.003142 0.004808 0.000440
7.54625 0.08762 7.71928 -0.005598 0.005532 0.000557
3.63569 1.73037 8.50485 0.006802 -0.003929 -0.002947
2.60792 13.15908 7.49568 -0.006684 -0.000761 -0.002745
5.41551 6.20384 9.68835 0.000196 0.001511 -0.002992
8.97273 3.29979 11.86113 -0.002936 0.000738 -0.000530
10.33390 7.69377 0.77309 0.004791 0.009350 0.002629
12.08324 9.42763 0.84826 0.003850 0.003506 0.004896
10.21185 11.48407 11.03510 0.003759 -0.003108 -0.006775
8.46823 9.74116 10.92431 0.005233 -0.002671 -0.004931
1.23985 11.83665 0.10069 0.008975 -0.000345 0.001369
1.80819 12.53008 2.41673 -0.006282 -0.003442 0.008017
11.14194 13.07181 3.24700 0.009997 -0.004768 -0.007792
10.57894 12.27942 0.97789 -0.003847 0.000226 -0.007427
1.48602 1.82193 7.61116 0.004765 0.002613 0.000241
10.98748 12.22724 7.70565 0.005738 0.005857 -0.003008
9.86980 1.11317 11.93274 -0.001201 0.007541 0.004360
9.21354 1.89414 0.69866 -0.016860 0.003108 0.006022
13.33167 2.68432 1.65151 0.004990 -0.000248 -0.002345
0.47745 1.85571 12.89988 -0.005647 -0.001128 -0.009613
9.00453 4.07127 1.18082 -0.005467 0.001741 -0.003990
7.08811 5.24642 2.23113 0.003529 -0.001402 0.000155
8.53863 4.14168 6.12586 0.006019 0.001829 -0.006488
10.44176 2.91236 5.06602 0.007033 -0.005518 0.005272
7.28606 9.10455 7.22545 0.000635 0.000118 0.000587
3.17150 6.15000 7.15637 0.002489 -0.001024 -0.002088
1.13558 10.13645 9.27654 -0.003413 0.009102 0.005832
13.50309 12.12478 9.92580 -0.014915 0.009149 0.001491
3.58966 0.32737 11.53454 0.003875 -0.006732 -0.001614
4.76711 11.68613 11.02355 -0.006548 -0.008873 -0.003150
13.30876 3.36728 11.21423 -0.001161 0.003273 0.011663
11.58212 3.42847 9.42671 -0.001918 0.000437 0.001208
1.17431 5.01110 6.91744 0.004360 -0.002994 -0.003407
2.91510 4.39293 8.56298 0.016993 -0.002928 -0.007952
11.87308 7.29202 3.71868 -0.000739 -0.000779 -0.000215
9.78401 8.42047 8.21855 0.003111 -0.002350 0.006209
7.83898 10.64014 2.45579 -0.005944 0.007396 0.000256
6.41065 12.53415 1.73256 -0.000691 0.002734 -0.002025
7.89549 1.43389 5.00249 0.006863 -0.002877 0.002663
9.33569 13.00251 5.73342 -0.000972 -0.003475 0.000594
4.04656 2.70085 3.04873 0.004842 0.002301 -0.013893
2.86398 3.44882 0.97726 -0.003941 0.001388 0.001905
5.89964 1.53796 12.05041 -0.006855 -0.004849 0.002572
7.10084 0.86224 0.61769 -0.008659 0.001329 -0.000345
11.34883 6.62772 10.35043 0.001583 -0.001023 0.006537
3.77542 2.86842 12.20943 0.002104 -0.002497 0.008887
-----------------------------------------------------------------------------------
total drift: -0.020084 -0.022410 0.045349
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6154732978 eV
energy without entropy= -1428.6640447584 energy(sigma->0) = -1428.63166378
d Force = 0.3019063E-03[ 0.223E-03, 0.381E-03] d Energy = 0.2986106E-03 0.330E-05
d Force =-0.1063044E+01[-0.106E+01,-0.106E+01] d Ewald =-0.1063043E+01-0.441E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000299 1 .order -0.000302 -0.000381 -0.000223
(g-gl).g = 0.178E-02 g.g = 0.171E-02 gl.gl = 0.169E-02
g(Force) = 0.171E-02 g(Stress)= 0.000E+00 ortho = 0.124E-03
gamma = 1.05515
trial = 0.20677
opt step = 0.49824 (harmonic = 0.49824) maximal distance =0.00162945
next E = -1428.615634 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4305186E-04 (-0.1250853E-01)
number of electron 691.9999990 magnetization
augmentation part 29.5084617 magnetization
free energy = -0.142861543948E+04 energy without entropy= -0.142866407207E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2100293E-03 (-0.2667336E-03)
number of electron 691.9999990 magnetization
augmentation part 29.5084405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0117
1.0117
free energy = -0.142861564951E+04 energy without entropy= -0.142866433176E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1510156E-04 (-0.7396177E-05)
number of electron 691.9999990 magnetization
augmentation part 29.5085165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
0.9966 2.0134
free energy = -0.142861563441E+04 energy without entropy= -0.142866434105E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3230380E-06 (-0.2921779E-05)
number of electron 691.9999990 magnetization
augmentation part 29.5085165 magnetization
free energy = -0.142861563409E+04 energy without entropy= -0.142866436726E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1507 2 -55.2434 3 -55.2600 4 -57.1723 5 -55.1053
6 -55.3091 7 -55.3253 8 -55.2101 9 -57.2460 10 -57.2681
11 -55.3580 12 -54.4438 13 -54.3259 14 -55.8759 15 -54.3780
16 -54.4945 17 -55.6867 18 -54.2667 19 -54.3642 20 -55.4118
21 -54.4174 22 -54.2555 23 -57.4308 24 -55.5404 25 -55.5384
26 -57.4750 27 -55.4409 28 -55.5461 29 -55.5128 30 -55.3618
31 -57.4090 32 -57.4537 33 -55.3287 34 -54.1340 35 -54.0862
36 -55.4447 37 -53.8953 38 -54.1575 39 -55.5871 40 -54.1544
41 -54.3234 42 -55.2724 43 -54.2835 44 -54.1395 45 -57.3182
46 -55.3441 47 -55.4268 48 -57.3137 49 -55.2965 50 -55.4987
51 -55.2663 52 -55.2136 53 -56.9574 54 -57.5101 55 -55.3891
56 -54.2168 57 -54.3066 58 -55.7154 59 -54.1919 60 -54.2906
61 -55.9980 62 -54.4048 63 -54.5797 64 -55.4217 65 -54.6833
66 -54.5258 67 -57.2347 68 -55.4049 69 -55.4040 70 -57.2950
71 -55.2422 72 -55.3471 73 -55.3968 74 -55.3278 75 -57.3389
76 -57.1824 77 -55.3249 78 -54.1861 79 -54.2390 80 -55.7639
81 -54.1489 82 -54.2026 83 -56.4586 84 -55.0451 85 -55.0408
86 -56.0547 87 -55.1911 88 -54.6288 89 -57.8791 90 -55.6080
91 -55.6155 92 -57.7305 93 -55.4230 94 -55.4489 95 -55.4315
96 -55.4093 97 -57.3548 98 -57.3011 99 -55.4561 100 -54.5554
101 -54.4428 102 -55.8733 103 -54.3242 104 -54.5326 105 -55.4732
106 -53.8016 107 -53.8627 108 -53.6681 109 -53.9944 110 -54.0602
111 -70.2698 112 -70.6234 113 -70.9165 114 -70.8767 115 -70.7033
116 -70.5795 117 -70.6097 118 -70.7077 119 -71.1989 120 -70.8039
121 -77.2674 122 -75.8414 123 -75.8182 124 -75.9464 125 -76.0052
126 -76.8729 127 -76.1044 128 -76.1945 129 -76.1511 130 -76.1587
131 -77.3145 132 -76.0950 133 -75.9477 134 -75.5387 135 -75.7636
136 -77.1985 137 -75.8657 138 -76.0325 139 -76.0218 140 -75.8915
141 -77.1410 142 -76.6998 143 -76.4548 144 -76.0683 145 -75.9918
146 -37.9638 147 -38.1162 148 -37.6263 149 -37.6350 150 -37.7598
151 -37.7721 152 -37.4851 153 -37.5070 154 -37.7513 155 -37.6565
156 -38.4137 157 -38.2253 158 -37.2933 159 -37.4217 160 -36.9703
161 -37.2929 162 -37.3459 163 -37.4302 164 -37.5840 165 -37.4494
166 -38.2969 167 -38.1289 168 -37.2520 169 -37.7327 170 -37.4169
171 -37.4467 172 -37.6379 173 -37.7367 174 -38.0444 175 -37.8815
176 -38.1765 177 -38.2693 178 -37.2784 179 -37.6848 180 -37.3790
181 -37.2123 182 -37.8874 183 -38.1142 184 -38.1917 185 -37.7532
186 -38.3374 187 -38.3708 188 -37.7114 189 -37.7552 190 -37.6074
191 -37.8214 192 -36.8922 193 -37.0518 194 -37.3491 195 -37.5822
196 -39.8418 197 -36.8258
E-fermi : -0.4020 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9934 2.00000
2 -22.6744 2.00000
3 -22.6612 2.00000
4 -22.6274 2.00000
5 -22.6223 2.00000
6 -22.5795 2.00000
7 -22.5652 2.00000
8 -22.5365 2.00000
9 -22.4723 2.00000
10 -22.4465 2.00000
11 -22.4094 2.00000
12 -22.4008 2.00000
13 -22.3571 2.00000
14 -22.2952 2.00000
15 -22.2241 2.00000
16 -22.1057 2.00000
17 -22.0912 2.00000
18 -21.9798 2.00000
19 -21.9339 2.00000
20 -21.8953 2.00000
21 -21.8885 2.00000
22 -21.8732 2.00000
23 -21.7992 2.00000
24 -21.7403 2.00000
25 -21.5026 2.00000
26 -20.2788 2.00000
27 -19.9545 2.00000
28 -19.8914 2.00000
29 -19.8761 2.00000
30 -19.7768 2.00000
31 -19.7383 2.00000
32 -19.7367 2.00000
33 -19.7028 2.00000
34 -19.6583 2.00000
35 -19.3821 2.00000
36 -18.1650 2.00000
37 -18.1069 2.00000
38 -17.9747 2.00000
39 -17.9365 2.00000
40 -17.7544 2.00000
41 -17.2837 2.00000
42 -17.1367 2.00000
43 -17.1188 2.00000
44 -16.9784 2.00000
45 -16.9074 2.00000
46 -16.8486 2.00000
47 -16.7696 2.00000
48 -16.6932 2.00000
49 -16.5954 2.00000
50 -16.4077 2.00000
51 -16.0230 2.00000
52 -15.9577 2.00000
53 -15.8647 2.00000
54 -15.7563 2.00000
55 -15.6246 2.00000
56 -15.3640 2.00000
57 -15.2747 2.00000
58 -15.2574 2.00000
59 -15.0723 2.00000
60 -15.0101 2.00000
61 -14.9914 2.00000
62 -14.7838 2.00000
63 -14.7537 2.00000
64 -14.7258 2.00000
65 -14.4262 2.00000
66 -14.3388 2.00000
67 -14.2977 2.00000
68 -14.2227 2.00000
69 -14.2004 2.00000
70 -14.1774 2.00000
71 -14.0878 2.00000
72 -14.0318 2.00000
73 -13.9910 2.00000
74 -13.9740 2.00000
75 -13.9307 2.00000
76 -13.8729 2.00000
77 -13.7162 2.00000
78 -13.6477 2.00000
79 -13.4954 2.00000
80 -13.3889 2.00000
81 -13.0456 2.00000
82 -12.9229 2.00000
83 -12.8862 2.00000
84 -12.7897 2.00000
85 -12.6645 2.00000
86 -12.5690 2.00000
87 -12.5546 2.00000
88 -12.5068 2.00000
89 -12.4500 2.00000
90 -12.2894 2.00000
91 -12.1749 2.00000
92 -12.0047 2.00000
93 -11.9707 2.00000
94 -11.7455 2.00000
95 -11.7079 2.00000
96 -11.6239 2.00000
97 -11.4653 2.00000
98 -11.4519 2.00000
99 -11.3245 2.00000
100 -11.2122 2.00000
101 -11.1717 2.00000
102 -11.0740 2.00000
103 -11.0448 2.00000
104 -10.9978 2.00000
105 -10.9763 2.00000
106 -10.9020 2.00000
107 -10.8375 2.00000
108 -10.6906 2.00000
109 -10.6521 2.00000
110 -10.5729 2.00000
111 -10.5495 2.00000
112 -10.5312 2.00000
113 -10.4237 2.00000
114 -10.3792 2.00000
115 -10.3386 2.00000
116 -10.2722 2.00000
117 -10.2678 2.00000
118 -10.2051 2.00000
119 -10.1871 2.00000
120 -10.1059 2.00000
121 -10.0563 2.00000
122 -10.0068 2.00000
123 -9.9215 2.00000
124 -9.8011 2.00000
125 -9.7141 2.00000
126 -9.5729 2.00000
127 -9.4736 2.00000
128 -9.4206 2.00000
129 -9.3301 2.00000
130 -9.2203 2.00000
131 -9.1769 2.00000
132 -9.1180 2.00000
133 -9.0982 2.00000
134 -9.0442 2.00000
135 -8.9514 2.00000
136 -8.8620 2.00000
137 -8.8203 2.00000
138 -8.8044 2.00000
139 -8.7905 2.00000
140 -8.7078 2.00000
141 -8.6977 2.00000
142 -8.4674 2.00000
143 -8.4042 2.00000
144 -8.3516 2.00000
145 -8.2833 2.00000
146 -8.1405 2.00000
147 -8.1056 2.00000
148 -8.0817 2.00000
149 -8.0124 2.00000
150 -7.9045 2.00000
151 -7.8635 2.00000
152 -7.8446 2.00000
153 -7.7984 2.00000
154 -7.7877 2.00000
155 -7.7130 2.00000
156 -7.6715 2.00000
157 -7.6273 2.00000
158 -7.5738 2.00000
159 -7.5268 2.00000
160 -7.4262 2.00000
161 -7.3908 2.00000
162 -7.3449 2.00000
163 -7.2986 2.00000
164 -7.2162 2.00000
165 -7.1954 2.00000
166 -7.1592 2.00000
167 -7.1405 2.00000
168 -7.1217 2.00000
169 -7.1168 2.00000
170 -7.1000 2.00000
171 -7.0549 2.00000
172 -7.0334 2.00000
173 -7.0221 2.00000
174 -7.0040 2.00000
175 -6.9636 2.00000
176 -6.9366 2.00000
177 -6.9136 2.00000
178 -6.8898 2.00000
179 -6.8556 2.00000
180 -6.8230 2.00000
181 -6.8140 2.00000
182 -6.7955 2.00000
183 -6.7488 2.00000
184 -6.7420 2.00000
185 -6.6911 2.00000
186 -6.6859 2.00000
187 -6.6595 2.00000
188 -6.6374 2.00000
189 -6.5897 2.00000
190 -6.5733 2.00000
191 -6.5247 2.00000
192 -6.4777 2.00000
193 -6.4602 2.00000
194 -6.4391 2.00000
195 -6.3990 2.00000
196 -6.3802 2.00000
197 -6.3781 2.00000
198 -6.3555 2.00000
199 -6.3360 2.00000
200 -6.2943 2.00000
201 -6.2696 2.00000
202 -6.2270 2.00000
203 -6.1970 2.00000
204 -6.1821 2.00000
205 -6.1465 2.00000
206 -6.1274 2.00000
207 -6.1061 2.00000
208 -6.0981 2.00000
209 -6.0515 2.00000
210 -6.0287 2.00000
211 -6.0056 2.00000
212 -5.9943 2.00000
213 -5.9516 2.00000
214 -5.9438 2.00000
215 -5.9197 2.00000
216 -5.9066 2.00000
217 -5.8908 2.00000
218 -5.8697 2.00000
219 -5.8520 2.00000
220 -5.8274 2.00000
221 -5.7991 2.00000
222 -5.7693 2.00000
223 -5.7565 2.00000
224 -5.7130 2.00000
225 -5.6935 2.00000
226 -5.6827 2.00000
227 -5.6388 2.00000
228 -5.6187 2.00000
229 -5.5772 2.00000
230 -5.5517 2.00000
231 -5.5330 2.00000
232 -5.5197 2.00000
233 -5.5168 2.00000
234 -5.4610 2.00000
235 -5.4512 2.00000
236 -5.4003 2.00000
237 -5.3792 2.00000
238 -5.3582 2.00000
239 -5.3299 2.00000
240 -5.3097 2.00000
241 -5.2857 2.00000
242 -5.2573 2.00000
243 -5.2402 2.00000
244 -5.2088 2.00000
245 -5.1900 2.00000
246 -5.1786 2.00000
247 -5.1197 2.00000
248 -5.1023 2.00000
249 -5.0939 2.00000
250 -5.0773 2.00000
251 -5.0571 2.00000
252 -5.0123 2.00000
253 -4.9807 2.00000
254 -4.9661 2.00000
255 -4.9402 2.00000
256 -4.9201 2.00000
257 -4.8527 2.00000
258 -4.8422 2.00000
259 -4.8182 2.00000
260 -4.7839 2.00000
261 -4.7700 2.00000
262 -4.7384 2.00000
263 -4.6950 2.00000
264 -4.6440 2.00000
265 -4.6308 2.00000
266 -4.5634 2.00000
267 -4.4926 2.00000
268 -4.4006 2.00000
269 -4.3432 2.00000
270 -4.3187 2.00000
271 -4.2965 2.00000
272 -4.1473 2.00000
273 -4.1454 2.00000
274 -4.1119 2.00000
275 -4.0811 2.00000
276 -3.9935 2.00000
277 -3.9922 2.00000
278 -3.8707 2.00000
279 -3.8166 2.00000
280 -3.7132 2.00000
281 -3.6087 2.00000
282 -3.5669 2.00000
283 -3.4529 2.00000
284 -3.4462 2.00000
285 -3.4251 2.00000
286 -3.4084 2.00000
287 -3.2730 2.00000
288 -3.1378 2.00000
289 -3.0654 2.00000
290 -2.9883 2.00000
291 -2.9344 2.00000
292 -2.9077 2.00000
293 -2.8746 2.00000
294 -2.8715 2.00000
295 -2.8492 2.00000
296 -2.8133 2.00000
297 -2.7850 2.00000
298 -2.7567 2.00000
299 -2.7448 2.00000
300 -2.6826 2.00000
301 -2.6385 2.00000
302 -2.6292 2.00000
303 -2.6012 2.00000
304 -2.5634 2.00000
305 -2.5170 2.00000
306 -2.4947 2.00000
307 -2.4752 2.00000
308 -2.3919 2.00000
309 -2.3795 2.00000
310 -2.3749 2.00000
311 -2.3583 2.00000
312 -2.3214 2.00000
313 -2.3040 2.00000
314 -2.2938 2.00000
315 -2.2380 2.00000
316 -2.2230 2.00000
317 -2.1906 2.00000
318 -2.0791 2.00000
319 -1.9921 2.00000
320 -1.9402 2.00000
321 -1.8967 2.00000
322 -1.8646 2.00000
323 -1.8507 2.00000
324 -1.8187 2.00000
325 -1.8074 2.00000
326 -1.7945 2.00000
327 -1.7785 2.00000
328 -1.7472 2.00000
329 -1.6901 2.00000
330 -1.6484 2.00000
331 -1.6431 2.00000
332 -1.5647 2.00000
333 -1.5550 2.00000
334 -1.5086 2.00000
335 -1.4994 2.00000
336 -1.4708 2.00000
337 -1.4573 2.00000
338 -1.4143 2.00000
339 -1.3934 2.00000
340 -1.3187 2.00000
341 -1.2123 2.00000
342 -0.9003 2.00241
343 -0.7283 2.04322
344 -0.6535 2.07059
345 -0.5600 1.97504
346 -0.5389 1.90874
347 0.4877 -0.00000
348 0.5873 -0.00000
349 0.7844 -0.00000
350 0.8415 -0.00000
351 1.0213 -0.00000
352 1.1508 -0.00000
353 1.6052 -0.00000
354 1.6221 -0.00000
355 1.7705 -0.00000
356 1.7952 -0.00000
357 1.8447 -0.00000
358 1.9104 -0.00000
359 1.9256 -0.00000
360 2.1128 -0.00000
361 2.1734 -0.00000
362 2.6809 -0.00000
363 2.9175 -0.00000
364 3.0150 -0.00000
365 3.0253 -0.00000
366 3.0793 -0.00000
367 3.1681 -0.00000
368 3.1915 -0.00000
369 3.2254 -0.00000
370 3.3039 -0.00000
371 3.3154 -0.00000
372 3.3567 -0.00000
373 3.3820 -0.00000
374 3.4768 -0.00000
375 3.5464 -0.00000
376 3.5486 -0.00000
377 3.5869 -0.00000
378 3.6109 -0.00000
379 3.6874 -0.00000
380 3.7768 -0.00000
381 3.8140 -0.00000
382 3.9911 -0.00000
383 4.0723 -0.00000
384 4.1676 -0.00000
385 4.3949 -0.00000
386 4.5651 -0.00000
387 4.6027 -0.00000
388 4.6299 -0.00000
389 4.6548 -0.00000
390 4.6711 -0.00000
391 4.7237 -0.00000
392 4.7620 -0.00000
393 4.7990 -0.00000
394 4.8218 -0.00000
395 4.8679 -0.00000
396 4.9361 0.00000
397 4.9568 0.00000
398 4.9834 0.00000
399 5.0068 0.00000
400 5.0268 0.00000
401 5.0403 0.00000
402 5.0881 0.00000
403 5.1046 0.00000
404 5.1357 0.00000
405 5.2185 0.00000
406 5.2426 0.00000
407 5.3638 0.00000
408 5.4115 0.00000
409 5.4600 0.00000
410 5.5274 0.00000
411 5.6006 0.00000
412 5.6607 0.00000
413 5.7008 0.00000
414 5.7977 0.00000
415 5.8734 0.00000
416 5.9390 0.00000
417 5.9829 0.00000
418 6.0792 0.00000
419 6.1444 0.00000
420 6.1688 0.00000
421 6.2104 0.00000
422 6.2742 0.00000
423 6.3231 0.00000
424 6.3567 0.00000
425 6.3626 0.00000
426 6.4290 0.00000
427 6.5095 0.00000
428 6.5600 0.00000
429 6.5906 0.00000
430 6.6688 0.00000
431 6.7010 0.00000
432 6.7154 0.00000
433 6.7282 0.00000
434 6.7764 0.00000
435 6.7904 0.00000
436 6.8508 0.00000
437 6.8798 0.00000
438 6.9140 0.00000
439 6.9335 0.00000
440 6.9959 0.00000
441 7.0001 0.00000
442 7.0313 0.00000
443 7.0766 0.00000
444 7.1323 0.00000
445 7.1420 0.00000
446 7.1755 0.00000
447 7.1925 0.00000
448 7.2224 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.120 -4.354 -0.450 -0.031 -0.314 -0.105 -0.003 -0.070
-4.354 2.231 0.285 0.052 0.240 0.067 0.003 0.046
-0.450 0.285 1.884 -0.201 0.247 0.204 -0.039 0.035
-0.031 0.052 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.314 0.240 0.247 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3727.87601 114.64677 -2963.86641 -196.65681 2265.66712 1120.22655
Hartree 6051.62250 9694.18323 6536.24405 -317.67610 1157.19349 205.51854
E(xc) -2772.37108 -2774.45647 -2772.17255 0.97885 5.80437 4.90317
Local -10952.05144-18532.59633-12261.19280 540.94966 -3351.20992 -1246.13871
n-local -1260.12322 -1258.60550 -1257.78168 -8.15386 0.02115 -5.25192
augment 137.07793 139.36528 140.82191 -0.36984 2.26514 0.25636
Kinetic 11608.08215 11705.27331 11662.89863 -16.89750 -81.16319 -75.08982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8247841 -16.3753208 -19.2344546 2.1743998 -1.4218518 4.4241567
in kB -12.9294098 -10.6797246 -12.5444063 1.4181091 -0.9273092 2.8853649
external PRESSURE = -12.0511802 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.489E+02 -.128E+02 -.772E+02 0.524E+02 0.139E+02 0.795E+02 -.355E+01 -.113E+01 -.225E+01 -.712E-03 -.196E-02 0.478E-03
-.560E+02 0.708E+02 -.961E+02 0.565E+02 -.715E+02 0.967E+02 -.510E+00 0.653E+00 -.581E+00 -.109E-03 -.891E-03 0.277E-03
-.525E+02 -.251E+02 -.187E+02 0.531E+02 0.262E+02 0.185E+02 -.602E+00 -.105E+01 0.216E+00 -.461E-03 -.101E-02 -.527E-03
-.299E+02 -.332E+01 -.393E+01 0.334E+02 0.415E+01 0.657E+01 -.355E+01 -.842E+00 -.263E+01 0.133E-03 -.105E-02 0.338E-03
-.551E+02 -.759E+02 -.416E+01 0.553E+02 0.793E+02 0.249E+01 -.163E+00 -.338E+01 0.167E+01 -.598E-04 -.117E-03 -.220E-03
-.603E+02 -.768E+01 0.300E+01 0.598E+02 0.816E+01 -.415E+01 0.525E+00 -.478E+00 0.114E+01 0.375E-03 -.557E-03 0.610E-03
-.404E+02 0.110E+03 -.428E+02 0.399E+02 -.111E+03 0.426E+02 0.446E+00 0.108E+01 0.273E+00 -.170E-03 -.118E-02 0.718E-03
-.359E+02 0.149E+03 -.124E+03 0.357E+02 -.152E+03 0.126E+03 0.261E+00 0.293E+01 -.119E+01 -.159E-03 -.995E-03 0.544E-03
-.101E+02 0.704E+02 0.271E+02 0.754E+01 -.712E+02 -.306E+02 0.252E+01 0.810E+00 0.346E+01 -.242E-04 -.112E-02 0.114E-02
-.451E+02 0.228E+02 0.229E+02 0.422E+02 -.247E+02 -.258E+02 0.288E+01 0.194E+01 0.287E+01 0.445E-03 -.706E-04 0.916E-03
-.336E+02 0.230E+02 0.815E+01 0.349E+02 -.204E+02 -.261E+01 -.132E+01 -.252E+01 -.555E+01 -.198E-03 -.137E-03 -.102E-02
-.983E+02 -.435E+02 0.117E+03 0.998E+02 0.442E+02 -.118E+03 -.152E+01 -.674E+00 0.128E+01 0.652E-04 0.322E-03 -.438E-03
-.621E+02 -.900E+02 0.926E+02 0.640E+02 0.914E+02 -.932E+02 -.195E+01 -.145E+01 0.607E+00 0.371E-03 0.568E-03 -.129E-02
0.355E+02 -.366E+01 0.101E+03 -.356E+02 0.427E+00 -.108E+03 0.124E+00 0.324E+01 0.674E+01 -.212E-03 0.128E-03 -.256E-02
0.147E+03 0.606E+02 -.546E+01 -.148E+03 -.612E+02 0.651E+01 0.135E+01 0.606E+00 -.104E+01 -.982E-03 0.170E-03 -.131E-02
0.129E+03 0.996E+02 0.396E+01 -.131E+03 -.101E+03 -.394E+01 0.147E+01 0.911E+00 -.144E-01 -.410E-03 0.272E-03 -.124E-02
-.135E+02 -.725E+02 0.713E+02 0.172E+02 0.791E+02 -.696E+02 -.363E+01 -.655E+01 -.171E+01 0.691E-03 0.189E-02 -.789E-03
-.104E+03 0.999E+01 0.630E+02 0.106E+03 -.116E+02 -.632E+02 -.194E+01 0.162E+01 0.274E+00 0.960E-03 0.511E-03 -.937E-03
-.141E+03 -.166E+02 0.232E+02 0.143E+03 0.162E+02 -.235E+02 -.225E+01 0.413E+00 0.333E+00 0.135E-02 0.568E-05 -.218E-03
-.261E+02 -.225E+01 0.361E+02 0.235E+02 -.310E+01 -.392E+02 0.254E+01 0.537E+01 0.314E+01 0.351E-03 0.241E-04 0.463E-03
0.629E+02 -.841E+02 0.123E+02 -.644E+02 0.850E+02 -.116E+02 0.145E+01 -.845E+00 -.723E+00 -.453E-03 0.250E-03 -.144E-03
0.921E+02 -.606E+02 0.643E+02 -.941E+02 0.607E+02 -.643E+02 0.198E+01 -.528E-01 0.586E-01 -.189E-03 0.110E-02 -.572E-03
-.343E+02 -.162E+02 -.264E+02 0.353E+02 0.197E+02 0.288E+02 -.922E+00 -.353E+01 -.233E+01 0.111E-02 -.811E-03 0.226E-02
-.426E+02 0.291E+02 -.472E+02 0.435E+02 -.291E+02 0.481E+02 -.952E+00 -.319E-01 -.920E+00 0.511E-03 -.757E-03 0.141E-02
0.353E+02 -.470E+02 -.115E+02 -.358E+02 0.481E+02 0.118E+02 0.474E+00 -.110E+01 -.331E+00 0.149E-02 -.481E-03 0.141E-02
-.289E+02 -.314E+02 -.227E+02 0.305E+02 0.344E+02 0.257E+02 -.157E+01 -.296E+01 -.295E+01 0.219E-02 -.749E-03 0.218E-02
0.107E+03 -.650E+02 -.271E+01 -.109E+03 0.668E+02 0.142E+01 0.231E+01 -.180E+01 0.128E+01 0.150E-02 -.354E-03 0.587E-03
0.990E+02 -.194E+02 -.289E+02 -.999E+02 0.194E+02 0.282E+02 0.896E+00 0.256E-02 0.762E+00 0.109E-02 -.546E-04 -.436E-03
0.296E+02 0.530E+02 -.661E+02 -.292E+02 -.542E+02 0.660E+02 -.382E+00 0.126E+01 0.113E+00 0.314E-03 -.930E-03 -.306E-03
-.471E+02 0.839E+02 -.778E+02 0.496E+02 -.861E+02 0.794E+02 -.247E+01 0.215E+01 -.167E+01 -.489E-03 -.856E-03 0.241E-03
0.834E+02 0.261E+02 -.413E+02 -.855E+02 -.291E+02 0.388E+02 0.205E+01 0.298E+01 0.247E+01 -.872E-04 -.622E-03 -.942E-03
0.659E+02 0.173E+02 -.500E+02 -.672E+02 -.210E+02 0.483E+02 0.128E+01 0.373E+01 0.172E+01 0.805E-03 0.885E-04 -.148E-02
0.791E+02 -.561E+02 -.585E+02 -.749E+02 0.616E+02 0.594E+02 -.420E+01 -.549E+01 -.859E+00 0.432E-03 -.210E-03 -.105E-02
0.272E+02 0.596E+02 -.143E+03 -.268E+02 -.609E+02 0.145E+03 -.398E+00 0.134E+01 -.253E+01 0.361E-03 -.337E-03 -.783E-04
-.397E+02 0.546E+02 -.126E+03 0.408E+02 -.551E+02 0.127E+03 -.106E+01 0.475E+00 -.148E+01 -.901E-05 -.430E-03 -.598E-04
0.708E+02 0.122E+02 -.303E+01 -.762E+02 -.169E+02 0.279E+01 0.540E+01 0.469E+01 0.248E+00 0.188E-03 0.432E-03 -.104E-02
0.116E+03 -.868E+02 0.779E+02 -.117E+03 0.894E+02 -.801E+02 0.616E+00 -.259E+01 0.215E+01 0.217E-03 -.247E-04 -.160E-02
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.818E+02 -.683E+02 0.107E+01 -.964E+00 0.206E+01 0.655E-03 -.155E-03 -.157E-02
-.419E+02 -.888E+01 -.549E+02 0.436E+02 0.111E+02 0.613E+02 -.169E+01 -.222E+01 -.640E+01 -.163E-04 -.221E-03 -.847E-03
-.163E+03 0.310E+01 0.267E+01 0.165E+03 -.374E+01 -.381E+01 -.201E+01 0.642E+00 0.115E+01 0.199E-03 -.123E-03 0.290E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.245E+02 -.218E+01 0.388E+00 -.128E+00 0.442E-03 -.260E-03 0.119E-03
-.767E+02 -.300E+02 0.197E+02 0.760E+02 0.290E+02 -.262E+02 0.705E+00 0.979E+00 0.651E+01 0.599E-04 -.171E-03 0.593E-03
0.808E+02 -.511E+02 -.401E+02 -.822E+02 0.516E+02 0.408E+02 0.141E+01 -.491E+00 -.655E+00 -.572E-03 0.264E-03 0.676E-03
0.130E+03 -.104E+02 -.153E+02 -.132E+03 0.106E+02 0.150E+02 0.212E+01 -.247E+00 0.316E+00 -.567E-03 0.392E-03 0.707E-04
-.294E+02 -.778E+01 -.351E+02 0.292E+02 0.975E+01 0.390E+02 0.229E+00 -.197E+01 -.388E+01 -.974E-03 -.626E-03 -.716E-04
0.484E+02 0.302E+02 0.855E+01 -.492E+02 -.305E+02 -.756E+01 0.832E+00 0.308E+00 -.984E+00 -.119E-02 -.592E-03 0.759E-04
-.522E+02 -.604E+02 0.583E+02 0.528E+02 0.614E+02 -.578E+02 -.634E+00 -.970E+00 -.472E+00 -.178E-03 -.408E-03 -.220E-03
-.405E+02 -.481E+02 0.125E+02 0.398E+02 0.488E+02 -.838E+01 0.738E+00 -.686E+00 -.409E+01 -.215E-03 -.114E-02 0.895E-04
-.103E+03 -.785E+02 0.988E+02 0.105E+03 0.804E+02 -.989E+02 -.244E+01 -.184E+01 0.130E+00 -.734E-04 0.352E-03 -.125E-03
-.195E+02 -.179E+02 0.920E+02 0.202E+02 0.178E+02 -.927E+02 -.785E+00 0.665E-01 0.623E+00 -.114E-02 0.344E-03 -.219E-03
0.114E+03 0.448E+02 0.796E+02 -.115E+03 -.455E+02 -.799E+02 0.905E+00 0.689E+00 0.301E+00 -.143E-02 0.114E-03 -.651E-03
0.139E+03 0.831E+02 0.270E+02 -.141E+03 -.854E+02 -.268E+02 0.257E+01 0.223E+01 -.255E+00 -.103E-02 -.462E-04 -.145E-03
0.748E+02 0.291E+02 0.625E+02 -.736E+02 -.302E+02 -.661E+02 -.122E+01 0.116E+01 0.359E+01 -.274E-02 -.464E-03 -.601E-03
-.180E+02 -.452E+02 0.118E+02 0.170E+02 0.486E+02 -.164E+02 0.985E+00 -.339E+01 0.451E+01 -.123E-02 0.936E-03 -.121E-02
0.371E+02 -.161E+02 -.691E+02 -.388E+02 0.178E+02 0.748E+02 0.171E+01 -.174E+01 -.572E+01 -.136E-02 0.342E-03 -.316E-03
0.161E+03 0.214E+02 0.522E+01 -.163E+03 -.221E+02 -.676E+01 0.243E+01 0.735E+00 0.153E+01 -.133E-02 0.390E-03 -.412E-03
0.157E+03 0.159E+02 -.277E+02 -.159E+03 -.165E+02 0.274E+02 0.153E+01 0.610E+00 0.250E+00 -.146E-02 0.402E-03 -.470E-03
-.151E+02 -.378E+02 -.260E+02 0.169E+02 0.360E+02 0.187E+02 -.177E+01 0.180E+01 0.727E+01 -.976E-03 -.224E-03 -.194E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.170E+01 -.706E+00 -.875E+00 0.250E-03 0.544E-03 0.269E-03
-.145E+03 -.394E+02 -.996E+02 0.147E+03 0.391E+02 0.999E+02 -.227E+01 0.268E+00 -.345E+00 0.129E-03 0.392E-03 -.154E-03
0.292E+01 -.252E+02 -.154E+02 -.893E+01 0.287E+02 0.178E+02 0.602E+01 -.344E+01 -.243E+01 -.250E-02 0.467E-03 0.199E-03
0.373E+02 -.371E+02 0.105E+03 -.378E+02 0.377E+02 -.107E+03 0.475E+00 -.545E+00 0.262E+01 -.131E-02 -.494E-03 -.768E-03
0.974E+02 -.623E+02 0.128E+03 -.982E+02 0.632E+02 -.129E+03 0.889E+00 -.927E+00 0.110E+01 -.325E-03 -.970E-03 -.117E-02
0.308E+02 0.406E+02 0.479E+02 -.272E+02 -.445E+02 -.509E+02 -.366E+01 0.388E+01 0.304E+01 -.573E-04 -.553E-03 -.584E-03
-.172E+02 0.506E+02 -.115E+03 0.172E+02 -.504E+02 0.116E+03 0.252E-01 -.199E+00 -.937E+00 0.360E-03 -.416E-03 0.980E-04
-.761E+02 0.543E+02 -.952E+02 0.771E+02 -.551E+02 0.963E+02 -.979E+00 0.791E+00 -.114E+01 -.414E-03 -.174E-03 0.712E-03
0.560E+02 -.140E+01 0.403E+02 -.577E+02 0.410E+01 -.375E+02 0.167E+01 -.270E+01 -.281E+01 -.134E-03 -.725E-03 -.112E-02
0.830E+02 0.515E+02 0.435E+02 -.841E+02 -.520E+02 -.431E+02 0.111E+01 0.558E+00 -.406E+00 -.352E-04 -.414E-03 -.101E-02
-.299E+02 -.228E+02 0.200E+02 0.300E+02 0.237E+02 -.193E+02 -.149E+00 -.961E+00 -.663E+00 0.831E-03 -.598E-03 -.149E-02
0.396E+02 -.100E+02 0.204E+02 -.421E+02 0.118E+02 -.173E+02 0.245E+01 -.176E+01 -.306E+01 -.543E-03 -.689E-03 -.249E-03
-.117E+03 -.447E+02 -.476E+01 0.119E+03 0.469E+02 0.470E+01 -.266E+01 -.212E+01 0.669E-01 0.119E-02 0.139E-03 -.593E-03
-.792E+02 0.191E+02 -.190E+02 0.802E+02 -.189E+02 0.187E+02 -.108E+01 -.263E+00 0.351E+00 0.346E-03 0.216E-03 0.220E-03
0.583E+02 0.928E+02 0.302E+00 -.589E+02 -.936E+02 -.104E+01 0.569E+00 0.771E+00 0.737E+00 0.130E-04 -.622E-03 -.404E-03
0.139E+03 0.972E+02 0.390E+02 -.142E+03 -.989E+02 -.392E+02 0.239E+01 0.178E+01 0.200E+00 0.208E-03 -.304E-03 -.718E-03
-.737E+01 0.757E+02 0.298E+01 0.982E+01 -.779E+02 -.567E+01 -.246E+01 0.225E+01 0.269E+01 -.149E-02 -.305E-03 0.373E-03
-.526E+02 0.453E+02 -.438E+02 0.538E+02 -.482E+02 0.409E+02 -.120E+01 0.289E+01 0.292E+01 -.793E-03 -.109E-02 -.543E-03
-.186E+02 0.131E+01 -.749E+02 0.156E+02 0.401E+01 0.770E+02 0.301E+01 -.532E+01 -.210E+01 -.448E-03 -.328E-03 0.190E-03
0.771E+02 0.657E+02 0.535E+02 -.788E+02 -.674E+02 -.550E+02 0.177E+01 0.163E+01 0.147E+01 -.864E-03 0.139E-03 -.519E-04
0.718E+02 0.627E+02 0.149E+02 -.739E+02 -.636E+02 -.153E+02 0.207E+01 0.808E+00 0.324E+00 -.827E-03 0.152E-03 -.205E-03
-.747E+02 0.336E+02 -.643E+02 0.780E+02 -.402E+02 0.629E+02 -.329E+01 0.657E+01 0.135E+01 -.226E-03 -.104E-03 0.501E-04
-.144E+03 -.660E+02 -.144E+03 0.146E+03 0.672E+02 0.145E+03 -.169E+01 -.119E+01 -.868E+00 0.178E-03 0.108E-02 0.111E-02
-.154E+03 -.241E+02 -.147E+03 0.157E+03 0.242E+02 0.149E+03 -.256E+01 -.118E+00 -.147E+01 0.422E-03 0.451E-03 0.112E-02
-.469E+02 -.560E+02 0.332E+02 0.439E+02 0.559E+02 -.371E+02 0.300E+01 0.871E-01 0.387E+01 -.753E-03 -.179E-02 -.242E-02
0.759E+00 -.716E+02 -.461E+02 -.743E-01 0.728E+02 0.481E+02 -.684E+00 -.122E+01 -.198E+01 0.418E-03 0.399E-03 -.798E-03
0.118E+03 0.202E+01 0.134E+02 -.120E+03 -.312E+01 -.126E+02 0.199E+01 0.110E+01 -.752E+00 0.187E-03 -.229E-03 -.130E-03
-.212E+02 0.856E+01 0.832E+02 0.249E+02 -.120E+02 -.795E+02 -.369E+01 0.348E+01 -.361E+01 0.282E-03 -.405E-03 -.422E-03
-.843E+02 -.706E+02 0.157E+03 0.859E+02 0.712E+02 -.158E+03 -.160E+01 -.609E+00 0.141E+01 -.110E-03 -.158E-02 0.140E-03
-.135E+03 -.558E+02 0.697E+02 0.138E+03 0.556E+02 -.698E+02 -.317E+01 0.188E+00 0.135E+00 -.108E-02 -.218E-02 -.642E-04
0.408E+02 -.234E+02 0.556E+02 -.414E+02 0.278E+02 -.581E+02 0.585E+00 -.440E+01 0.250E+01 -.447E-03 -.322E-03 0.932E-03
0.972E+01 -.262E+02 -.195E+02 -.104E+02 0.277E+02 0.194E+02 0.700E+00 -.151E+01 0.514E-01 0.530E-05 -.143E-03 0.480E-03
-.761E+02 0.750E+01 0.111E+03 0.762E+02 -.662E+01 -.112E+03 -.692E-01 -.874E+00 0.139E+01 0.248E-04 -.669E-03 0.116E-03
-.157E+02 -.256E+02 0.959E+02 0.133E+02 0.296E+02 -.975E+02 0.233E+01 -.400E+01 0.157E+01 -.105E-02 -.342E-03 0.537E-03
-.132E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.883E+00 0.596E+00 0.296E+01 -.807E-04 0.198E-03 -.249E-03
-.104E+03 0.532E+02 0.797E+02 0.105E+03 -.539E+02 -.804E+02 -.520E+00 0.732E+00 0.716E+00 0.557E-05 0.102E-02 0.613E-04
-.442E+02 -.364E+01 -.803E+02 0.444E+02 0.332E+01 0.812E+02 -.196E+00 0.318E+00 -.832E+00 0.101E-03 0.122E-02 0.104E-03
0.244E+02 -.377E+02 -.136E+03 -.260E+02 0.385E+02 0.138E+03 0.161E+01 -.875E+00 -.266E+01 0.153E-03 0.710E-03 0.349E-03
-.177E+02 0.203E+02 -.455E+02 0.200E+02 -.239E+02 0.466E+02 -.225E+01 0.361E+01 -.112E+01 -.802E-03 0.150E-02 0.188E-03
-.275E+02 0.708E+02 0.365E+02 0.300E+02 -.738E+02 -.342E+02 -.252E+01 0.304E+01 -.235E+01 -.644E-03 0.740E-03 0.254E-02
0.401E+02 -.336E+02 0.619E+02 -.432E+02 0.385E+02 -.642E+02 0.315E+01 -.490E+01 0.234E+01 -.159E-03 0.780E-04 0.108E-02
0.658E+02 0.831E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.606E+00 0.163E+01 0.112E+01 -.190E-03 0.697E-03 0.648E-03
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.992E+00 0.842E+00 0.173E+01 -.163E-03 0.165E-02 0.923E-04
0.181E+02 0.144E+02 0.307E+02 -.137E+02 -.199E+02 -.293E+02 -.431E+01 0.551E+01 -.135E+01 -.145E-03 0.152E-02 -.662E-03
-.945E+01 -.110E+03 -.659E+02 0.976E+01 0.112E+03 0.671E+02 -.307E+00 -.190E+01 -.126E+01 -.282E-03 0.455E-05 -.121E-02
-.455E+02 -.960E+02 -.717E+02 0.464E+02 0.967E+02 0.731E+02 -.910E+00 -.690E+00 -.135E+01 -.388E-03 0.197E-04 -.278E-03
0.632E+02 -.347E+01 0.327E+02 -.673E+02 0.539E+01 -.391E+02 0.408E+01 -.192E+01 0.648E+01 0.398E-03 0.612E-03 -.489E-03
0.113E+03 -.479E+02 -.869E+02 -.115E+03 0.489E+02 0.888E+02 0.186E+01 -.989E+00 -.190E+01 0.177E-02 -.270E-03 -.112E-02
0.109E+03 -.738E+02 -.419E+02 -.110E+03 0.745E+02 0.416E+02 0.979E+00 -.690E+00 0.331E+00 0.164E-02 -.457E-03 -.114E-03
0.462E+02 -.439E+02 0.304E+02 -.475E+02 0.448E+02 -.321E+02 0.128E+01 -.840E+00 0.176E+01 0.110E-02 -.583E-03 0.120E-02
-.270E+02 0.445E+02 0.590E+02 0.267E+02 -.443E+02 -.601E+02 0.319E+00 -.211E+00 0.111E+01 -.263E-03 0.149E-03 0.142E-02
-.613E+02 0.714E+02 0.544E+02 0.624E+02 -.718E+02 -.557E+02 -.105E+01 0.450E+00 0.124E+01 -.824E-03 0.703E-03 0.970E-03
0.109E+03 0.546E+01 0.626E+02 -.114E+03 -.523E+01 -.640E+02 0.508E+01 -.232E+00 0.142E+01 -.557E-03 -.674E-03 -.152E-03
-.131E+03 0.355E+02 -.806E+01 0.139E+03 -.367E+02 0.698E+01 -.831E+01 0.116E+01 0.108E+01 0.277E-03 -.422E-03 0.566E-03
-.407E+02 0.385E+02 0.494E+02 0.425E+02 -.402E+02 -.524E+02 -.176E+01 0.161E+01 0.304E+01 0.138E-02 -.158E-03 0.223E-02
0.832E+02 -.721E+02 -.120E+03 -.843E+02 0.745E+02 0.125E+03 0.108E+01 -.248E+01 -.472E+01 0.192E-03 -.877E-03 -.196E-02
-.967E+02 -.140E+02 0.729E+02 0.100E+03 0.130E+02 -.752E+02 -.353E+01 0.106E+01 0.235E+01 -.302E-04 -.537E-03 0.394E-03
0.708E+02 0.892E+00 -.745E+02 -.693E+02 -.228E+01 0.766E+02 -.159E+01 0.138E+01 -.199E+01 -.160E-02 0.597E-03 -.612E-03
0.315E+02 0.619E+02 0.117E+03 -.332E+02 -.636E+02 -.121E+03 0.172E+01 0.168E+01 0.360E+01 0.980E-04 0.567E-03 -.601E-03
-.508E+00 0.222E+02 -.136E+03 0.880E+00 -.227E+02 0.141E+03 -.389E+00 0.498E+00 -.541E+01 0.103E-03 0.579E-05 0.156E-03
0.955E+01 0.888E+02 0.825E+02 -.124E+02 -.956E+02 -.848E+02 0.289E+01 0.673E+01 0.229E+01 -.509E-03 -.692E-04 -.748E-03
0.654E+02 -.288E+02 0.681E+02 -.665E+02 0.294E+02 -.699E+02 0.109E+01 -.624E+00 0.177E+01 -.696E-03 0.651E-03 0.106E-02
0.133E+03 0.927E+01 0.201E+02 -.158E+03 -.245E+02 0.994E+01 0.246E+02 0.152E+02 -.301E+02 -.541E-03 0.150E-02 -.165E-02
0.643E+02 0.174E+03 -.168E+03 -.840E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.124E+02 -.578E-03 -.106E-02 0.405E-04
0.703E+02 -.186E+03 0.238E+03 -.806E+02 0.227E+03 -.274E+03 0.103E+02 -.412E+02 0.351E+02 -.181E-03 -.610E-03 -.612E-03
-.273E+02 0.286E+03 -.142E+03 0.362E+02 -.329E+03 0.176E+03 -.893E+01 0.432E+02 -.346E+02 -.178E-02 -.133E-02 0.380E-03
-.169E+03 -.277E+03 0.223E+02 0.183E+03 0.331E+03 -.296E+02 -.139E+02 -.534E+02 0.735E+01 0.224E-04 0.125E-02 0.943E-03
-.644E+02 -.242E+02 0.106E+03 0.846E+02 0.364E+02 -.143E+03 -.201E+02 -.123E+02 0.375E+02 -.506E-03 0.157E-03 -.800E-03
-.107E+03 0.248E+03 -.119E+03 0.134E+03 -.295E+03 0.135E+03 -.277E+02 0.473E+02 -.160E+02 -.274E-03 0.145E-03 0.231E-02
0.159E+03 -.644E+02 0.175E+03 -.198E+03 0.810E+02 -.211E+03 0.382E+02 -.167E+02 0.360E+02 0.623E-03 -.352E-03 -.189E-03
-.116E+03 0.832E+02 -.250E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 -.149E-03 -.798E-03 -.147E-02
0.181E+03 -.205E+03 -.975E+02 -.214E+03 0.250E+03 0.880E+02 0.326E+02 -.442E+02 0.946E+01 0.389E-02 -.650E-03 -.249E-02
-.156E+03 -.248E+02 -.143E+03 0.187E+03 0.171E+02 0.171E+03 -.311E+02 0.770E+01 -.279E+02 -.542E-03 -.376E-03 -.530E-03
-.202E+02 0.215E+03 0.113E+02 -.688E+01 -.261E+03 -.214E+02 0.271E+02 0.458E+02 0.101E+02 -.169E-02 0.740E-03 0.241E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.345E+02 0.226E+02 0.145E-02 -.157E-02 0.115E-03
0.347E+03 0.131E+03 0.871E+01 -.397E+03 -.151E+03 0.946E+00 0.501E+02 0.200E+02 -.965E+01 -.318E-02 -.558E-03 -.470E-03
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.304E+03 -.318E+02 -.339E+01 -.407E+02 -.553E-03 -.581E-02 -.275E-02
-.212E+03 -.568E+02 -.195E+03 0.233E+03 0.830E+02 0.220E+03 -.209E+02 -.262E+02 -.250E+02 0.848E-03 0.656E-03 -.286E-05
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.132E+02 0.194E-03 -.120E-02 -.137E-02
-.112E+03 -.667E+02 0.193E+03 0.157E+03 0.921E+02 -.213E+03 -.442E+02 -.253E+02 0.196E+02 -.178E-02 -.148E-02 0.105E-02
0.218E+03 0.160E+03 0.157E+02 -.268E+03 -.179E+03 -.645E+01 0.506E+02 0.188E+02 -.927E+01 -.280E-02 -.422E-03 0.295E-03
-.284E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.385E+02 -.382E+02 -.156E+02 -.660E-03 0.753E-04 -.209E-02
0.112E+03 -.969E+02 -.952E+02 -.120E+03 0.125E+03 0.128E+03 0.826E+01 -.277E+02 -.331E+02 0.510E-03 0.933E-03 -.278E-02
0.219E+03 0.545E+02 -.135E+03 -.245E+03 -.649E+02 0.181E+03 0.255E+02 0.104E+02 -.454E+02 -.578E-04 0.412E-03 0.892E-03
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 -.224E-02 -.396E-03 0.401E-03
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.269E+02 -.411E+02 -.650E-03 -.235E-04 -.674E-03
-.124E+02 0.815E+02 0.274E+03 0.197E+02 -.808E+02 -.330E+03 -.723E+01 -.668E+00 0.558E+02 -.768E-03 -.149E-03 0.206E-02
-.107E+02 -.424E+02 0.240E+01 0.109E+02 0.479E+02 -.468E+01 -.219E+00 -.554E+01 0.228E+01 -.986E-04 0.175E-03 0.198E-04
-.434E+01 0.565E+02 -.477E+02 0.381E+01 -.619E+02 0.501E+02 0.525E+00 0.534E+01 -.247E+01 0.573E-04 -.103E-03 -.118E-04
-.425E+02 -.143E+02 0.545E+02 0.458E+02 0.158E+02 -.590E+02 -.338E+01 -.147E+01 0.456E+01 0.113E-03 0.130E-03 -.786E-04
-.246E+02 -.425E+02 0.189E+02 0.285E+02 0.469E+02 -.184E+02 -.386E+01 -.438E+01 -.441E+00 0.158E-03 0.148E-03 -.249E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.217E+02 0.243E+02 0.361E+01 0.112E+01 -.437E+01 -.331E-03 -.122E-03 -.234E-03
0.567E+02 0.468E+02 -.293E+01 -.607E+02 -.510E+02 0.238E+01 0.396E+01 0.425E+01 0.555E+00 -.126E-03 -.179E-03 -.352E-03
-.350E+02 0.260E+02 0.194E+02 0.386E+02 -.303E+02 -.212E+02 -.360E+01 0.432E+01 0.180E+01 0.460E-03 -.118E-04 -.286E-03
-.641E+02 -.479E+01 -.136E+01 0.700E+02 0.498E+01 0.192E+01 -.584E+01 -.179E+00 -.557E+00 0.421E-03 -.791E-04 -.467E-04
0.291E+02 -.352E+02 -.114E+02 -.324E+02 0.394E+02 0.137E+02 0.335E+01 -.422E+01 -.227E+01 -.155E-03 0.183E-05 0.106E-04
0.442E+02 0.750E+00 0.175E+02 -.500E+02 -.156E+01 -.175E+02 0.579E+01 0.810E+00 0.196E-01 -.204E-03 0.219E-03 -.157E-03
0.399E+02 -.230E+02 0.243E+01 -.440E+02 0.264E+02 -.499E+01 0.413E+01 -.337E+01 0.255E+01 0.269E-03 -.149E-03 0.251E-03
-.238E+02 0.314E+02 -.249E+02 0.280E+02 -.347E+02 0.274E+02 -.426E+01 0.330E+01 -.251E+01 -.253E-03 -.109E-03 -.453E-04
-.224E+01 0.381E+02 -.615E+02 0.235E+01 -.425E+02 0.655E+02 -.103E+00 0.450E+01 -.397E+01 0.206E-04 -.105E-03 -.161E-04
-.431E+02 0.233E+02 -.560E+02 0.472E+02 -.235E+02 0.602E+02 -.407E+01 0.248E+00 -.416E+01 -.435E-04 -.151E-03 -.482E-05
0.324E+02 -.253E+02 0.334E+02 -.326E+02 0.300E+02 -.371E+02 0.253E+00 -.470E+01 0.370E+01 -.108E-03 0.980E-04 -.204E-03
0.408E+02 -.274E+02 0.351E+02 -.451E+02 0.280E+02 -.391E+02 0.437E+01 -.588E+00 0.393E+01 0.128E-03 -.120E-03 -.195E-04
-.562E+02 0.226E+01 0.158E+02 0.606E+02 -.364E+01 -.195E+02 -.433E+01 0.139E+01 0.370E+01 -.639E-04 0.802E-04 0.177E-03
-.712E+02 -.909E+01 -.118E+02 0.768E+02 0.927E+01 0.135E+02 -.561E+01 -.190E+00 -.165E+01 0.753E-04 0.752E-04 -.212E-04
0.456E+02 -.287E+02 -.235E+02 -.499E+02 0.302E+02 0.271E+02 0.431E+01 -.157E+01 -.357E+01 -.175E-03 0.110E-04 0.183E-03
0.753E+02 -.222E+01 0.937E+01 -.809E+02 0.184E+01 -.110E+02 0.560E+01 0.372E+00 0.166E+01 -.261E-03 0.138E-03 0.121E-04
-.522E+02 -.365E+02 0.301E+02 0.569E+02 0.401E+02 -.303E+02 -.470E+01 -.360E+01 0.252E+00 -.400E-04 0.221E-03 0.166E-04
0.487E+02 0.327E+02 -.591E+01 -.534E+02 -.363E+02 0.613E+01 0.469E+01 0.360E+01 -.223E+00 -.734E-04 0.973E-04 -.858E-05
0.657E+02 0.178E+02 0.129E+02 -.699E+02 -.200E+02 -.166E+02 0.415E+01 0.219E+01 0.376E+01 -.240E-03 -.633E-05 -.146E-03
0.657E+02 0.126E+02 -.849E+01 -.713E+02 -.128E+02 0.100E+02 0.558E+01 0.249E+00 -.153E+01 -.279E-03 0.395E-04 0.249E-04
-.622E+02 -.321E+02 -.497E+02 0.662E+02 0.338E+02 0.535E+02 -.401E+01 -.167E+01 -.385E+01 0.348E-03 0.142E-03 0.112E-03
-.713E+02 -.843E+01 -.317E+02 0.771E+02 0.818E+01 0.303E+02 -.577E+01 0.246E+00 0.129E+01 0.375E-03 0.167E-03 0.138E-03
0.118E+02 -.699E+01 0.424E+02 -.110E+02 0.729E+01 -.482E+02 -.749E+00 -.296E+00 0.588E+01 -.168E-03 -.235E-03 -.904E-05
0.486E+02 -.339E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.386E+01 -.281E+01 0.330E+01 0.172E-04 -.333E-03 -.184E-03
-.183E+01 0.147E+02 -.596E+02 0.137E+01 -.145E+02 0.653E+02 0.471E+00 -.220E+00 -.568E+01 0.140E-03 -.979E-04 -.314E-04
-.377E+02 0.289E+02 -.384E+02 0.417E+02 -.315E+02 0.416E+02 -.400E+01 0.266E+01 -.319E+01 -.173E-04 -.774E-04 0.252E-03
-.405E+02 -.254E+02 -.978E+01 0.452E+02 0.290E+02 0.989E+01 -.472E+01 -.361E+01 -.111E+00 0.513E-03 0.219E-03 -.160E-03
0.557E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.122E+00 0.493E-04 -.173E-04 -.139E-03
0.413E+02 0.312E+02 0.389E+02 -.445E+02 -.356E+02 -.413E+02 0.320E+01 0.445E+01 0.244E+01 -.138E-03 -.453E-04 0.257E-04
0.479E+02 0.297E+02 0.115E+02 -.538E+02 -.297E+02 -.124E+02 0.588E+01 0.589E-01 0.855E+00 -.187E-03 0.233E-05 -.256E-04
-.456E+02 -.333E+02 -.478E+02 0.484E+02 0.376E+02 0.506E+02 -.280E+01 -.428E+01 -.279E+01 0.353E-03 0.480E-03 0.471E-03
-.681E+02 -.702E+01 -.524E+02 0.738E+02 0.637E+01 0.539E+02 -.576E+01 0.638E+00 -.154E+01 0.368E-03 0.305E-03 0.509E-03
0.592E+01 -.262E+02 -.577E+02 -.761E+01 0.279E+02 0.629E+02 0.169E+01 -.167E+01 -.518E+01 -.237E-03 0.159E-03 0.451E-04
0.734E+02 0.115E+02 -.169E+00 -.791E+02 -.123E+02 0.132E+01 0.572E+01 0.795E+00 -.115E+01 -.202E-03 -.740E-04 0.309E-04
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.705E+02 -.151E+01 -.251E+01 0.515E+01 -.197E-03 -.374E-03 0.223E-03
-.415E+02 -.185E+02 0.146E+02 0.473E+02 0.196E+02 -.156E+02 -.577E+01 -.110E+01 0.100E+01 -.517E-03 -.360E-03 0.203E-03
-.407E+02 0.216E+02 0.635E+02 0.430E+02 -.230E+02 -.687E+02 -.232E+01 0.135E+01 0.525E+01 0.715E-04 -.360E-04 -.935E-04
0.245E+02 -.178E+02 -.570E+02 -.269E+02 0.192E+02 0.622E+02 0.242E+01 -.136E+01 -.521E+01 0.942E-04 0.112E-03 -.422E-05
0.230E+02 0.499E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.552E-01 0.504E+01 0.298E+01 -.774E-04 0.155E-03 0.161E-04
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.353E+01 0.636E+00 0.463E+01 -.142E-05 0.396E-03 -.560E-04
-.229E+00 -.462E+02 -.372E+02 0.122E+00 0.513E+02 0.401E+02 0.114E+00 -.507E+01 -.293E+01 -.528E-04 -.233E-03 -.417E-03
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.500E+00 -.477E+01 -.926E-04 -.628E-04 -.145E-03
0.380E+02 -.159E+02 -.446E+02 -.400E+02 0.172E+02 0.499E+02 0.205E+01 -.136E+01 -.535E+01 0.258E-03 -.808E-04 -.581E-03
0.442E+02 -.294E+02 -.178E+02 -.490E+02 0.325E+02 0.183E+02 0.482E+01 -.310E+01 -.461E+00 0.309E-03 -.115E-03 -.123E-03
-.143E+02 0.259E+02 0.250E+02 0.165E+02 -.274E+02 -.301E+02 -.220E+01 0.150E+01 0.508E+01 0.151E-03 0.154E-03 0.365E-03
-.400E+02 0.358E+02 0.211E+02 0.450E+02 -.387E+02 -.216E+02 -.495E+01 0.291E+01 0.496E+00 -.314E-03 0.290E-03 0.209E-03
0.559E+02 0.262E+01 0.315E+02 -.614E+02 -.447E+01 -.358E+02 0.556E+01 0.185E+01 0.433E+01 -.280E-03 -.123E-03 -.188E-03
0.998E+01 -.184E+02 0.175E+02 -.129E+02 0.202E+02 -.224E+02 0.293E+01 -.182E+01 0.484E+01 0.482E-03 -.243E-03 0.517E-03
-----------------------------------------------------------------------------------------------
0.888E+01 0.516E+01 0.604E+02 0.368E-12 -.338E-12 0.128E-11 -.887E+01 -.515E+01 -.603E+02 -.247E-01 -.243E-01 -.224E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67093 5.98855 11.87915 -0.009554 -0.011711 -0.004588
0.30137 6.68563 12.47473 0.004284 -0.005536 0.006055
0.39015 7.95883 11.89366 0.005356 0.005706 0.001117
12.84768 8.07425 10.86346 -0.001018 -0.019324 0.008192
1.31561 8.90166 12.32624 0.004423 -0.002240 0.002931
2.12947 8.48640 13.37387 -0.004281 0.002226 -0.003790
2.05428 7.20411 0.46599 -0.005702 0.000807 -0.004335
1.14393 6.25227 0.02255 -0.001088 0.000378 0.002591
2.90516 7.17493 1.68304 0.001089 -0.011151 0.005576
3.02418 9.31752 0.74358 -0.001014 -0.001657 -0.003017
3.67126 9.07045 3.10956 0.004961 0.002059 -0.005150
4.61067 10.08998 3.24761 0.008172 0.010666 0.003322
4.70172 10.80325 4.44444 0.007628 0.010986 0.004114
3.84564 10.47651 5.49453 0.005565 0.005185 -0.001734
2.91201 9.44029 5.36393 -0.001456 0.006156 0.012313
2.82431 8.73811 4.17598 -0.001857 0.004141 0.005762
4.49196 12.27885 7.01486 0.005665 -0.005417 -0.001757
5.88020 12.37863 7.04950 0.016249 0.002190 0.003237
6.46245 0.03498 7.62786 0.009037 -0.004138 0.002599
5.65279 1.04271 8.15478 0.000945 0.013226 0.003679
4.25989 0.94986 8.07680 0.007784 -0.004287 0.002913
3.68562 13.30074 7.50305 -0.008427 0.010429 0.006705
7.21193 2.06582 9.84857 -0.003235 0.007303 -0.002313
7.33266 3.43491 10.41954 -0.006317 0.007894 -0.002054
6.37345 4.25033 9.81064 0.002371 -0.005139 -0.001111
5.68111 3.45294 8.77531 -0.004768 0.016018 -0.002275
6.17533 5.58268 10.15994 -0.002092 -0.000566 -0.006245
7.05380 6.06405 11.12227 0.001697 -0.001741 0.000253
8.03110 5.25556 11.70821 0.001024 0.010198 0.002905
8.19573 3.91010 11.40059 -0.000064 -0.002514 0.004641
8.88975 6.10824 12.55767 -0.007698 0.004150 -0.006108
7.25311 7.45752 11.60155 0.009632 -0.006985 0.003930
9.31719 8.56539 12.54615 -0.002995 -0.009617 0.006574
10.31717 8.50435 0.05232 0.001497 0.006858 -0.005555
11.31014 9.47419 0.08318 0.008505 0.001070 0.008757
11.28508 10.52792 12.64400 0.001153 0.003793 -0.000702
10.25219 10.63416 11.71320 0.002831 0.003127 -0.006282
9.26965 9.65116 11.65711 0.003752 0.000606 -0.007419
12.64268 11.96796 0.42308 -0.001700 -0.000101 -0.001457
0.44400 12.09752 0.79785 0.027829 0.000489 0.003204
0.76475 12.49650 2.10132 0.012520 -0.000765 -0.000089
13.27353 12.79890 2.99423 0.000160 0.002532 0.012870
11.93913 12.77663 2.56479 -0.002952 0.003483 -0.000603
11.61902 12.34733 1.29300 -0.011629 0.008612 0.016724
12.61764 12.31933 5.28779 -0.010532 -0.003855 0.015508
12.67786 13.02981 6.57035 0.006349 0.014550 0.001748
0.19810 0.47457 6.50631 -0.007142 -0.007157 -0.005908
0.67905 0.52689 5.08078 0.008732 0.008616 0.007448
0.61960 1.16303 7.64111 -0.002974 0.000907 0.011018
13.38606 0.96195 8.78990 -0.007472 -0.004774 -0.000957
12.21980 0.20184 8.76475 0.002867 0.000208 -0.013247
11.85317 12.89163 7.67493 -0.009621 -0.006670 0.003311
11.52171 0.31153 10.05774 -0.004518 -0.008261 -0.007349
0.04686 1.48920 10.20425 0.023540 0.013624 -0.006188
11.98447 1.47619 12.21769 0.005628 0.007138 -0.006252
10.63303 1.48917 12.61131 0.002943 -0.002488 -0.009154
10.26215 1.93556 0.40801 -0.000139 -0.002868 -0.008223
11.22923 2.40219 1.29939 0.004050 0.002053 0.007041
12.57615 2.36651 0.93086 0.013661 0.000220 0.000105
12.95538 1.89556 13.14722 -0.008293 -0.002703 -0.001233
9.82747 3.39303 3.05895 0.000385 0.001391 -0.001636
8.87554 4.03474 2.25883 0.002487 -0.002940 0.006963
7.80828 4.71399 2.85390 -0.001239 -0.000811 -0.000021
7.68209 4.75582 4.24099 -0.011103 0.007296 -0.009835
8.62880 4.09639 5.03789 -0.009958 0.005063 -0.002444
9.69006 3.41499 4.45551 -0.000377 0.000368 -0.015834
5.44411 5.37622 5.40534 -0.005070 -0.000085 -0.008507
5.16290 6.51629 6.35216 -0.000543 0.009219 0.001200
6.27162 7.37140 6.34711 -0.005553 -0.003885 0.003825
7.22175 6.88360 5.32456 -0.023592 -0.014586 -0.001442
6.41277 8.45215 7.21394 -0.007538 0.013383 0.012253
5.33912 8.65931 8.06848 -0.004831 -0.003675 -0.001558
4.18584 7.87298 8.02519 0.003914 0.006753 -0.000500
4.06582 6.76873 7.17739 -0.006525 -0.004687 0.001450
3.18092 8.49660 8.93445 -0.013303 -0.011085 0.000502
5.13676 9.75983 9.04135 0.000649 -0.024323 -0.019123
3.07083 10.78746 10.00819 -0.007058 0.000253 -0.004705
1.70661 10.93858 9.73596 -0.006652 0.001512 -0.003135
1.03345 12.10567 10.08941 -0.007188 -0.020484 -0.012438
1.73285 13.18672 10.63334 0.005806 -0.008473 0.000518
3.06367 12.99351 11.01850 0.011283 0.001219 0.006078
3.72568 11.79935 10.73244 0.004724 -0.006777 0.000729
1.50189 3.63488 10.04500 -0.022044 -0.000038 -0.045352
0.09897 3.06484 10.20430 0.001032 -0.006174 -0.012445
12.63895 3.59388 9.21852 -0.012935 -0.004626 0.010576
13.03361 4.30920 8.13915 -0.011484 -0.005746 0.008819
0.90403 4.52988 7.85722 0.013307 0.002499 0.001580
1.86315 4.17951 8.74459 -0.021531 -0.000622 0.001577
11.14445 5.87636 7.93430 -0.004258 0.000882 -0.004186
10.92843 6.99945 7.01690 -0.003123 0.001010 0.005355
11.57152 6.71521 5.80346 -0.002129 0.005628 -0.000269
12.36359 5.47279 5.99002 -0.017003 0.013016 0.009309
11.44035 7.54030 4.68861 0.002828 -0.005639 0.004316
10.67901 8.68466 4.90456 -0.001662 0.000474 0.006630
10.15465 9.01431 6.15651 0.001563 -0.000215 0.003617
10.23744 8.17807 7.25745 0.000138 -0.004284 0.006704
9.37274 10.25987 6.03284 -0.000649 0.002565 0.008816
10.14604 9.66981 3.92710 0.003575 -0.000696 0.002732
8.65673 11.69491 4.15085 0.000973 -0.004165 -0.000274
7.86083 11.58024 3.00680 0.001728 -0.000945 0.004386
7.06647 12.65067 2.59426 0.003200 -0.002256 0.001885
7.07076 0.36805 3.33962 -0.000561 -0.001148 -0.002531
7.91076 0.49585 4.45134 0.001514 -0.000711 0.002440
8.70426 12.90667 4.85250 0.005011 -0.003411 0.005579
5.61727 1.72490 1.94617 0.000604 0.001880 0.005839
4.42940 2.45291 2.05740 -0.007761 0.009188 0.009473
3.78187 2.86455 0.89527 -0.000659 0.001349 0.009342
4.29964 2.54403 13.10722 -0.010198 0.003254 -0.002359
5.48402 1.81266 13.02033 0.002877 -0.003405 0.011733
6.16252 1.40999 0.69960 0.011488 -0.006133 -0.008288
12.13060 6.88144 10.96359 -0.002050 -0.001363 -0.005033
3.40656 8.49271 1.83725 0.001485 0.004933 0.003026
6.21410 2.15287 8.84229 -0.006862 -0.011495 -0.001231
8.45567 7.44669 12.35342 -0.001923 -0.007039 -0.003767
13.45390 13.01266 4.39358 -0.006179 -0.013812 -0.025210
12.34655 1.05543 10.90227 -0.028529 -0.006950 0.025985
6.75655 5.63213 4.89993 -0.014931 -0.006561 0.008281
3.77897 9.66567 9.47280 -0.017577 -0.001218 0.005053
12.11242 5.04231 7.33825 0.014703 -0.006365 -0.001415
9.35231 10.57693 4.67104 -0.002914 0.008953 -0.002335
3.80923 11.10596 6.71430 0.001461 -0.006635 -0.010237
12.24523 4.86677 12.12454 0.012530 0.007984 0.003388
12.60736 8.97736 10.07477 -0.000489 0.012104 -0.007425
3.10409 6.24665 2.45189 -0.004398 0.001090 -0.005107
3.33008 10.49115 0.60334 -0.002607 -0.006324 -0.003336
12.31637 11.47053 12.63900 0.000783 -0.004034 -0.003274
7.79673 1.05159 10.18680 0.008516 -0.023012 0.009234
4.82052 3.82957 7.99089 0.017937 -0.004599 0.006521
9.80954 5.74505 13.27311 0.001796 0.001638 0.003354
6.54420 8.42918 11.38732 -0.002793 0.020026 -0.006551
10.97710 2.78088 2.61082 -0.010091 -0.000002 -0.011756
11.99776 11.29242 5.04496 0.004546 0.000874 -0.005346
1.51106 1.26018 4.57863 0.003343 -0.002711 0.001815
10.40979 13.32214 10.30450 0.012509 0.010093 0.001199
2.27216 3.69856 11.00904 0.025621 -0.001604 0.022998
1.22962 1.00258 10.84502 -0.023317 0.014192 -0.001623
4.74707 4.42665 5.11434 0.000346 -0.007995 -0.003761
8.22050 7.44231 4.89298 0.016355 0.011783 -0.007855
2.04287 8.09382 9.14744 0.020350 0.004278 -0.005713
5.94764 10.60083 9.38135 0.010963 0.028117 0.014364
6.24273 1.43952 3.14717 0.000902 0.005386 -0.012574
10.59694 5.67154 9.01637 -0.005847 -0.011366 0.001905
13.11236 4.91094 5.21052 0.006806 -0.011734 -0.008182
8.81157 10.87447 6.93682 0.005953 -0.008263 -0.002991
10.29200 9.69329 2.71996 -0.001198 -0.002517 -0.011069
1.35775 9.90886 11.91705 0.001336 -0.007956 -0.001629
1.04830 5.26713 0.47987 -0.002151 -0.000719 0.001741
5.24602 10.35599 2.40490 -0.002917 -0.004176 0.015561
5.41769 11.61815 4.53757 -0.010289 -0.002936 0.002832
2.23569 9.22571 6.19188 -0.004320 0.007789 -0.001033
2.07876 7.95122 4.06291 0.003050 0.003961 -0.000456
6.52387 11.57246 6.70365 -0.007005 0.007831 0.001565
7.54634 0.08784 7.71988 -0.011267 0.005956 -0.000128
3.63544 1.73056 8.50520 0.006474 -0.003018 -0.002740
2.60807 13.15932 7.49563 -0.008043 -0.002127 -0.003389
5.41601 6.20426 9.68788 0.002348 -0.000656 -0.001341
8.97242 3.29988 11.86141 0.002643 -0.003254 0.002752
10.33401 7.69401 0.77337 0.004980 0.013982 -0.001406
12.08340 9.42811 0.84851 0.000461 0.003263 0.001205
10.21280 11.48395 11.03450 0.003129 -0.002778 -0.007369
8.46915 9.74077 10.92347 0.009131 -0.002428 -0.001648
1.24035 11.83622 0.10089 0.001343 0.001674 0.004941
1.80828 12.52953 2.41704 -0.010853 -0.003290 0.005893
11.14179 13.07196 3.24694 0.012324 -0.005277 -0.009020
10.57894 12.27954 0.97790 -0.001787 0.000223 -0.008714
1.48654 1.82159 7.61138 -0.001696 -0.001626 -0.000779
10.98769 12.22711 7.70547 0.000359 0.003152 -0.002384
9.86948 1.11338 11.93242 0.000495 0.007141 0.003303
9.21315 1.89454 0.69818 -0.016645 0.002001 0.005553
13.33174 2.68453 1.65155 -0.005238 -0.004200 -0.009176
0.47726 1.85574 12.89990 -0.004312 -0.001700 -0.010561
9.00404 4.07126 1.18032 -0.006288 0.002549 0.000439
7.08761 5.24679 2.23127 0.006252 -0.003672 0.002597
8.53867 4.14206 6.12579 0.007231 0.000561 -0.004873
10.44168 2.91251 5.06544 0.010507 -0.007554 0.009244
7.28566 9.10469 7.22570 0.001306 -0.000125 -0.000462
3.17133 6.14986 7.15619 0.000645 -0.002525 -0.002248
1.13476 10.13629 9.27571 0.002808 0.013744 0.009837
13.50252 12.12468 9.92539 -0.005442 0.009260 0.003414
3.58964 0.32699 11.53437 0.001131 -0.008901 -0.003009
4.76666 11.68559 11.02293 -0.005735 -0.007468 -0.001484
13.30933 3.36749 11.21426 0.000617 0.002529 0.007011
11.58235 3.42855 9.42681 0.011176 0.003031 -0.001660
1.17447 5.01095 6.91704 0.003554 -0.001599 -0.006607
2.91498 4.39238 8.56223 0.027566 0.000579 -0.011555
11.87254 7.29197 3.71881 0.000730 -0.000613 -0.003941
9.78392 8.42039 8.21893 0.004461 -0.002351 0.003173
7.83894 10.63982 2.45615 -0.006179 0.009574 0.001054
6.41071 12.53424 1.73265 0.001700 0.002352 0.000498
7.89575 1.43394 5.00266 0.006824 -0.003836 0.001650
9.33572 13.00218 5.73375 -0.002098 -0.002266 -0.000187
4.04720 2.70109 3.04921 0.006343 0.001421 -0.016885
2.86417 3.44889 0.97792 -0.003813 0.001491 0.001281
5.89894 1.53737 12.05046 -0.005992 -0.004891 -0.001258
7.10057 0.86191 0.61741 -0.009078 0.001930 -0.000128
11.34881 6.62723 10.35050 0.007732 0.000105 0.012057
3.77504 2.86824 12.21003 0.001369 -0.002125 0.007747
-----------------------------------------------------------------------------------
total drift: -0.014876 -0.016140 0.059407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6156340866 eV
energy without entropy= -1428.6643672641 energy(sigma->0) = -1428.63187848
d Force = 0.1413102E-03[-0.315E-04, 0.314E-03] d Energy = 0.1607888E-03-0.195E-04
d Force =-0.1498800E+01[-0.150E+01,-0.150E+01] d Ewald =-0.1498800E+01-0.297E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1828997E-03 (-0.7510644E-02)
number of electron 691.9999990 magnetization
augmentation part 29.5084718 magnetization
free energy = -0.142861581731E+04 energy without entropy= -0.142866460023E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1284843E-03 (-0.1590781E-03)
number of electron 691.9999991 magnetization
augmentation part 29.5082299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
0.9386
free energy = -0.142861594579E+04 energy without entropy= -0.142866471984E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.8957380E-05 (-0.3770494E-05)
number of electron 691.9999991 magnetization
augmentation part 29.5082299 magnetization
free energy = -0.142861593684E+04 energy without entropy= -0.142866473998E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1513 2 -55.2433 3 -55.2598 4 -57.1719 5 -55.1046
6 -55.3087 7 -55.3250 8 -55.2100 9 -57.2462 10 -57.2679
11 -55.3576 12 -54.4435 13 -54.3258 14 -55.8756 15 -54.3774
16 -54.4939 17 -55.6864 18 -54.2662 19 -54.3636 20 -55.4110
21 -54.4173 22 -54.2552 23 -57.4308 24 -55.5412 25 -55.5390
26 -57.4745 27 -55.4413 28 -55.5464 29 -55.5132 30 -55.3625
31 -57.4091 32 -57.4538 33 -55.3284 34 -54.1342 35 -54.0862
36 -55.4450 37 -53.8955 38 -54.1574 39 -55.5874 40 -54.1546
41 -54.3231 42 -55.2719 43 -54.2833 44 -54.1392 45 -57.3183
46 -55.3448 47 -55.4274 48 -57.3135 49 -55.2970 50 -55.4991
51 -55.2673 52 -55.2145 53 -56.9577 54 -57.5096 55 -55.3891
56 -54.2168 57 -54.3067 58 -55.7156 59 -54.1916 60 -54.2899
61 -55.9979 62 -54.4056 63 -54.5799 64 -55.4216 65 -54.6833
66 -54.5258 67 -57.2355 68 -55.4052 69 -55.4042 70 -57.2952
71 -55.2421 72 -55.3471 73 -55.3973 74 -55.3285 75 -57.3388
76 -57.1812 77 -55.3244 78 -54.1863 79 -54.2392 80 -55.7637
81 -54.1482 82 -54.2014 83 -56.4582 84 -55.0451 85 -55.0409
86 -56.0550 87 -55.1923 88 -54.6301 89 -57.8796 90 -55.6083
91 -55.6158 92 -57.7302 93 -55.4230 94 -55.4492 95 -55.4319
96 -55.4098 97 -57.3554 98 -57.3011 99 -55.4559 100 -54.5552
101 -54.4427 102 -55.8734 103 -54.3246 104 -54.5327 105 -55.4736
106 -53.8018 107 -53.8628 108 -53.6678 109 -53.9945 110 -54.0602
111 -70.2700 112 -70.6235 113 -70.9156 114 -70.8776 115 -70.7019
116 -70.5785 117 -70.6110 118 -70.7069 119 -71.1996 120 -70.8045
121 -77.2658 122 -75.8428 123 -75.8167 124 -75.9474 125 -76.0050
126 -76.8743 127 -76.1045 128 -76.1938 129 -76.1506 130 -76.1580
131 -77.3132 132 -76.0956 133 -75.9477 134 -75.5400 135 -75.7611
136 -77.1970 137 -75.8666 138 -76.0312 139 -76.0225 140 -75.8889
141 -77.1411 142 -76.7007 143 -76.4532 144 -76.0695 145 -75.9913
146 -37.9627 147 -38.1170 148 -37.6268 149 -37.6355 150 -37.7595
151 -37.7712 152 -37.4856 153 -37.5073 154 -37.7521 155 -37.6566
156 -38.4139 157 -38.2271 158 -37.2918 159 -37.4223 160 -36.9718
161 -37.2921 162 -37.3467 163 -37.4311 164 -37.5853 165 -37.4494
166 -38.2961 167 -38.1321 168 -37.2535 169 -37.7316 170 -37.4163
171 -37.4461 172 -37.6375 173 -37.7369 174 -38.0448 175 -37.8799
176 -38.1761 177 -38.2711 178 -37.2796 179 -37.6840 180 -37.3789
181 -37.2119 182 -37.8845 183 -38.1130 184 -38.1929 185 -37.7511
186 -38.3373 187 -38.3712 188 -37.7115 189 -37.7541 190 -37.6078
191 -37.8224 192 -36.8949 193 -37.0516 194 -37.3489 195 -37.5841
196 -39.8419 197 -36.8265
E-fermi : -0.4017 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9930 2.00000
2 -22.6735 2.00000
3 -22.6609 2.00000
4 -22.6272 2.00000
5 -22.6224 2.00000
6 -22.5788 2.00000
7 -22.5651 2.00000
8 -22.5370 2.00000
9 -22.4706 2.00000
10 -22.4466 2.00000
11 -22.4090 2.00000
12 -22.4015 2.00000
13 -22.3563 2.00000
14 -22.2974 2.00000
15 -22.2240 2.00000
16 -22.1050 2.00000
17 -22.0897 2.00000
18 -21.9803 2.00000
19 -21.9342 2.00000
20 -21.8963 2.00000
21 -21.8866 2.00000
22 -21.8731 2.00000
23 -21.8007 2.00000
24 -21.7396 2.00000
25 -21.4982 2.00000
26 -20.2789 2.00000
27 -19.9539 2.00000
28 -19.8918 2.00000
29 -19.8769 2.00000
30 -19.7761 2.00000
31 -19.7375 2.00000
32 -19.7368 2.00000
33 -19.7033 2.00000
34 -19.6576 2.00000
35 -19.3820 2.00000
36 -18.1652 2.00000
37 -18.1075 2.00000
38 -17.9754 2.00000
39 -17.9367 2.00000
40 -17.7542 2.00000
41 -17.2843 2.00000
42 -17.1364 2.00000
43 -17.1183 2.00000
44 -16.9785 2.00000
45 -16.9070 2.00000
46 -16.8482 2.00000
47 -16.7690 2.00000
48 -16.6926 2.00000
49 -16.5947 2.00000
50 -16.4077 2.00000
51 -16.0233 2.00000
52 -15.9580 2.00000
53 -15.8649 2.00000
54 -15.7564 2.00000
55 -15.6244 2.00000
56 -15.3647 2.00000
57 -15.2750 2.00000
58 -15.2583 2.00000
59 -15.0730 2.00000
60 -15.0099 2.00000
61 -14.9917 2.00000
62 -14.7841 2.00000
63 -14.7540 2.00000
64 -14.7257 2.00000
65 -14.4259 2.00000
66 -14.3388 2.00000
67 -14.2974 2.00000
68 -14.2224 2.00000
69 -14.2003 2.00000
70 -14.1773 2.00000
71 -14.0876 2.00000
72 -14.0311 2.00000
73 -13.9907 2.00000
74 -13.9739 2.00000
75 -13.9306 2.00000
76 -13.8727 2.00000
77 -13.7161 2.00000
78 -13.6481 2.00000
79 -13.4951 2.00000
80 -13.3887 2.00000
81 -13.0458 2.00000
82 -12.9228 2.00000
83 -12.8866 2.00000
84 -12.7905 2.00000
85 -12.6643 2.00000
86 -12.5687 2.00000
87 -12.5551 2.00000
88 -12.5071 2.00000
89 -12.4499 2.00000
90 -12.2892 2.00000
91 -12.1750 2.00000
92 -12.0048 2.00000
93 -11.9710 2.00000
94 -11.7454 2.00000
95 -11.7080 2.00000
96 -11.6237 2.00000
97 -11.4654 2.00000
98 -11.4516 2.00000
99 -11.3251 2.00000
100 -11.2121 2.00000
101 -11.1715 2.00000
102 -11.0741 2.00000
103 -11.0448 2.00000
104 -10.9977 2.00000
105 -10.9762 2.00000
106 -10.9018 2.00000
107 -10.8377 2.00000
108 -10.6911 2.00000
109 -10.6520 2.00000
110 -10.5730 2.00000
111 -10.5496 2.00000
112 -10.5311 2.00000
113 -10.4239 2.00000
114 -10.3796 2.00000
115 -10.3386 2.00000
116 -10.2720 2.00000
117 -10.2677 2.00000
118 -10.2051 2.00000
119 -10.1869 2.00000
120 -10.1058 2.00000
121 -10.0566 2.00000
122 -10.0073 2.00000
123 -9.9217 2.00000
124 -9.8013 2.00000
125 -9.7141 2.00000
126 -9.5728 2.00000
127 -9.4734 2.00000
128 -9.4202 2.00000
129 -9.3302 2.00000
130 -9.2203 2.00000
131 -9.1767 2.00000
132 -9.1179 2.00000
133 -9.0977 2.00000
134 -9.0442 2.00000
135 -8.9517 2.00000
136 -8.8620 2.00000
137 -8.8202 2.00000
138 -8.8046 2.00000
139 -8.7906 2.00000
140 -8.7080 2.00000
141 -8.6977 2.00000
142 -8.4675 2.00000
143 -8.4042 2.00000
144 -8.3518 2.00000
145 -8.2837 2.00000
146 -8.1409 2.00000
147 -8.1059 2.00000
148 -8.0823 2.00000
149 -8.0126 2.00000
150 -7.9047 2.00000
151 -7.8634 2.00000
152 -7.8446 2.00000
153 -7.7982 2.00000
154 -7.7877 2.00000
155 -7.7130 2.00000
156 -7.6714 2.00000
157 -7.6273 2.00000
158 -7.5740 2.00000
159 -7.5271 2.00000
160 -7.4263 2.00000
161 -7.3910 2.00000
162 -7.3448 2.00000
163 -7.2984 2.00000
164 -7.2163 2.00000
165 -7.1953 2.00000
166 -7.1592 2.00000
167 -7.1408 2.00000
168 -7.1219 2.00000
169 -7.1171 2.00000
170 -7.1003 2.00000
171 -7.0552 2.00000
172 -7.0335 2.00000
173 -7.0221 2.00000
174 -7.0045 2.00000
175 -6.9638 2.00000
176 -6.9366 2.00000
177 -6.9137 2.00000
178 -6.8897 2.00000
179 -6.8554 2.00000
180 -6.8228 2.00000
181 -6.8141 2.00000
182 -6.7954 2.00000
183 -6.7487 2.00000
184 -6.7419 2.00000
185 -6.6909 2.00000
186 -6.6858 2.00000
187 -6.6595 2.00000
188 -6.6374 2.00000
189 -6.5897 2.00000
190 -6.5731 2.00000
191 -6.5246 2.00000
192 -6.4777 2.00000
193 -6.4601 2.00000
194 -6.4390 2.00000
195 -6.3988 2.00000
196 -6.3803 2.00000
197 -6.3780 2.00000
198 -6.3553 2.00000
199 -6.3359 2.00000
200 -6.2942 2.00000
201 -6.2694 2.00000
202 -6.2268 2.00000
203 -6.1968 2.00000
204 -6.1820 2.00000
205 -6.1462 2.00000
206 -6.1275 2.00000
207 -6.1060 2.00000
208 -6.0981 2.00000
209 -6.0514 2.00000
210 -6.0286 2.00000
211 -6.0054 2.00000
212 -5.9941 2.00000
213 -5.9515 2.00000
214 -5.9439 2.00000
215 -5.9196 2.00000
216 -5.9064 2.00000
217 -5.8907 2.00000
218 -5.8697 2.00000
219 -5.8520 2.00000
220 -5.8273 2.00000
221 -5.7990 2.00000
222 -5.7692 2.00000
223 -5.7566 2.00000
224 -5.7133 2.00000
225 -5.6933 2.00000
226 -5.6828 2.00000
227 -5.6389 2.00000
228 -5.6186 2.00000
229 -5.5774 2.00000
230 -5.5515 2.00000
231 -5.5328 2.00000
232 -5.5197 2.00000
233 -5.5165 2.00000
234 -5.4607 2.00000
235 -5.4512 2.00000
236 -5.4004 2.00000
237 -5.3793 2.00000
238 -5.3581 2.00000
239 -5.3297 2.00000
240 -5.3096 2.00000
241 -5.2857 2.00000
242 -5.2573 2.00000
243 -5.2402 2.00000
244 -5.2082 2.00000
245 -5.1902 2.00000
246 -5.1786 2.00000
247 -5.1197 2.00000
248 -5.1023 2.00000
249 -5.0936 2.00000
250 -5.0771 2.00000
251 -5.0571 2.00000
252 -5.0121 2.00000
253 -4.9806 2.00000
254 -4.9661 2.00000
255 -4.9403 2.00000
256 -4.9200 2.00000
257 -4.8525 2.00000
258 -4.8422 2.00000
259 -4.8183 2.00000
260 -4.7839 2.00000
261 -4.7696 2.00000
262 -4.7386 2.00000
263 -4.6947 2.00000
264 -4.6436 2.00000
265 -4.6306 2.00000
266 -4.5633 2.00000
267 -4.4925 2.00000
268 -4.4002 2.00000
269 -4.3431 2.00000
270 -4.3182 2.00000
271 -4.2960 2.00000
272 -4.1474 2.00000
273 -4.1450 2.00000
274 -4.1118 2.00000
275 -4.0810 2.00000
276 -3.9935 2.00000
277 -3.9921 2.00000
278 -3.8707 2.00000
279 -3.8160 2.00000
280 -3.7131 2.00000
281 -3.6084 2.00000
282 -3.5665 2.00000
283 -3.4525 2.00000
284 -3.4459 2.00000
285 -3.4250 2.00000
286 -3.4083 2.00000
287 -3.2734 2.00000
288 -3.1379 2.00000
289 -3.0650 2.00000
290 -2.9882 2.00000
291 -2.9345 2.00000
292 -2.9079 2.00000
293 -2.8748 2.00000
294 -2.8712 2.00000
295 -2.8493 2.00000
296 -2.8135 2.00000
297 -2.7847 2.00000
298 -2.7568 2.00000
299 -2.7447 2.00000
300 -2.6828 2.00000
301 -2.6385 2.00000
302 -2.6293 2.00000
303 -2.6012 2.00000
304 -2.5635 2.00000
305 -2.5171 2.00000
306 -2.4948 2.00000
307 -2.4753 2.00000
308 -2.3922 2.00000
309 -2.3795 2.00000
310 -2.3749 2.00000
311 -2.3583 2.00000
312 -2.3213 2.00000
313 -2.3037 2.00000
314 -2.2938 2.00000
315 -2.2381 2.00000
316 -2.2231 2.00000
317 -2.1904 2.00000
318 -2.0791 2.00000
319 -1.9921 2.00000
320 -1.9401 2.00000
321 -1.8964 2.00000
322 -1.8644 2.00000
323 -1.8506 2.00000
324 -1.8187 2.00000
325 -1.8074 2.00000
326 -1.7945 2.00000
327 -1.7784 2.00000
328 -1.7471 2.00000
329 -1.6901 2.00000
330 -1.6483 2.00000
331 -1.6428 2.00000
332 -1.5644 2.00000
333 -1.5548 2.00000
334 -1.5086 2.00000
335 -1.4995 2.00000
336 -1.4706 2.00000
337 -1.4573 2.00000
338 -1.4142 2.00000
339 -1.3926 2.00000
340 -1.3183 2.00000
341 -1.2118 2.00000
342 -0.8994 2.00244
343 -0.7274 2.04346
344 -0.6531 2.07060
345 -0.5599 1.97558
346 -0.5383 1.90792
347 0.4870 -0.00000
348 0.5867 -0.00000
349 0.7842 -0.00000
350 0.8415 -0.00000
351 1.0207 -0.00000
352 1.1498 -0.00000
353 1.6047 -0.00000
354 1.6218 -0.00000
355 1.7702 -0.00000
356 1.7948 -0.00000
357 1.8442 -0.00000
358 1.9099 -0.00000
359 1.9257 -0.00000
360 2.1126 -0.00000
361 2.1734 -0.00000
362 2.6808 -0.00000
363 2.9173 -0.00000
364 3.0149 -0.00000
365 3.0252 -0.00000
366 3.0793 -0.00000
367 3.1681 -0.00000
368 3.1916 -0.00000
369 3.2252 -0.00000
370 3.3035 -0.00000
371 3.3152 -0.00000
372 3.3565 -0.00000
373 3.3817 -0.00000
374 3.4768 -0.00000
375 3.5465 -0.00000
376 3.5486 -0.00000
377 3.5869 -0.00000
378 3.6107 -0.00000
379 3.6874 -0.00000
380 3.7767 -0.00000
381 3.8143 -0.00000
382 3.9908 -0.00000
383 4.0720 -0.00000
384 4.1677 -0.00000
385 4.3947 -0.00000
386 4.5651 -0.00000
387 4.6026 -0.00000
388 4.6299 -0.00000
389 4.6550 -0.00000
390 4.6712 -0.00000
391 4.7237 -0.00000
392 4.7618 -0.00000
393 4.7992 -0.00000
394 4.8217 -0.00000
395 4.8678 -0.00000
396 4.9361 0.00000
397 4.9567 0.00000
398 4.9833 0.00000
399 5.0067 0.00000
400 5.0268 0.00000
401 5.0402 0.00000
402 5.0882 0.00000
403 5.1046 0.00000
404 5.1357 0.00000
405 5.2187 0.00000
406 5.2428 0.00000
407 5.3638 0.00000
408 5.4115 0.00000
409 5.4600 0.00000
410 5.5274 0.00000
411 5.6006 0.00000
412 5.6609 0.00000
413 5.7010 0.00000
414 5.7979 0.00000
415 5.8733 0.00000
416 5.9390 0.00000
417 5.9830 0.00000
418 6.0794 0.00000
419 6.1445 0.00000
420 6.1691 0.00000
421 6.2104 0.00000
422 6.2742 0.00000
423 6.3234 0.00000
424 6.3568 0.00000
425 6.3627 0.00000
426 6.4291 0.00000
427 6.5097 0.00000
428 6.5602 0.00000
429 6.5905 0.00000
430 6.6689 0.00000
431 6.7013 0.00000
432 6.7156 0.00000
433 6.7284 0.00000
434 6.7766 0.00000
435 6.7904 0.00000
436 6.8507 0.00000
437 6.8796 0.00000
438 6.9143 0.00000
439 6.9336 0.00000
440 6.9957 0.00000
441 7.0001 0.00000
442 7.0312 0.00000
443 7.0768 0.00000
444 7.1325 0.00000
445 7.1422 0.00000
446 7.1754 0.00000
447 7.1925 0.00000
448 7.2225 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.451 -0.031 -0.314 -0.105 -0.003 -0.070
-4.355 2.231 0.285 0.052 0.240 0.067 0.003 0.046
-0.451 0.285 1.884 -0.201 0.247 0.204 -0.039 0.035
-0.031 0.052 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.314 0.240 0.247 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3727.50186 114.57910 -2963.54552 -196.45782 2265.35994 1120.58221
Hartree 6052.29217 9694.25747 6536.08952 -317.48977 1156.92288 205.83028
E(xc) -2772.36862 -2774.45391 -2772.16628 0.97870 5.80415 4.90402
Local -10953.16221-18532.64116-12261.29987 540.55380 -3350.62521 -1246.81011
n-local -1260.11123 -1258.59761 -1257.77720 -8.15653 0.02375 -5.24831
augment 137.07951 139.36509 140.81875 -0.36931 2.26426 0.25614
Kinetic 11608.06578 11705.28602 11662.78973 -16.88012 -81.16339 -75.10514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8920677 -16.3906174 -19.2764817 2.1789480 -1.4136177 4.4090830
in kB -12.9732911 -10.6897008 -12.5718157 1.4210753 -0.9219390 2.8755340
external PRESSURE = -12.0782692 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.490E+02 -.128E+02 -.773E+02 0.525E+02 0.139E+02 0.795E+02 -.355E+01 -.113E+01 -.225E+01 0.750E-04 0.817E-03 0.351E-03
-.560E+02 0.708E+02 -.961E+02 0.565E+02 -.715E+02 0.967E+02 -.511E+00 0.654E+00 -.581E+00 -.864E-03 0.117E-02 0.462E-04
-.526E+02 -.251E+02 -.187E+02 0.532E+02 0.262E+02 0.185E+02 -.602E+00 -.105E+01 0.217E+00 -.267E-02 0.203E-02 0.923E-03
-.299E+02 -.338E+01 -.397E+01 0.335E+02 0.421E+01 0.659E+01 -.355E+01 -.843E+00 -.263E+01 -.254E-03 0.193E-02 0.211E-02
-.552E+02 -.759E+02 -.415E+01 0.553E+02 0.793E+02 0.248E+01 -.162E+00 -.338E+01 0.167E+01 -.262E-02 0.127E-02 0.169E-02
-.603E+02 -.768E+01 0.303E+01 0.598E+02 0.816E+01 -.417E+01 0.525E+00 -.480E+00 0.114E+01 -.148E-02 0.463E-03 -.420E-03
-.404E+02 0.110E+03 -.428E+02 0.400E+02 -.111E+03 0.426E+02 0.447E+00 0.108E+01 0.275E+00 0.359E-04 0.263E-03 -.134E-02
-.359E+02 0.149E+03 -.124E+03 0.357E+02 -.152E+03 0.126E+03 0.260E+00 0.293E+01 -.119E+01 0.420E-03 0.243E-03 -.186E-02
-.101E+02 0.704E+02 0.272E+02 0.754E+01 -.712E+02 -.307E+02 0.252E+01 0.810E+00 0.347E+01 0.255E-03 -.109E-02 -.301E-02
-.451E+02 0.228E+02 0.230E+02 0.423E+02 -.248E+02 -.258E+02 0.288E+01 0.194E+01 0.287E+01 -.814E-03 -.830E-03 -.188E-02
-.336E+02 0.230E+02 0.814E+01 0.349E+02 -.204E+02 -.259E+01 -.132E+01 -.252E+01 -.555E+01 -.648E-03 -.164E-02 -.482E-03
-.983E+02 -.435E+02 0.117E+03 0.998E+02 0.441E+02 -.118E+03 -.152E+01 -.672E+00 0.128E+01 -.777E-03 -.172E-02 -.998E-03
-.621E+02 -.900E+02 0.926E+02 0.640E+02 0.914E+02 -.932E+02 -.195E+01 -.145E+01 0.606E+00 -.982E-03 -.249E-02 0.649E-03
0.354E+02 -.365E+01 0.102E+03 -.356E+02 0.421E+00 -.108E+03 0.124E+00 0.324E+01 0.674E+01 0.423E-03 -.177E-02 0.119E-02
0.147E+03 0.606E+02 -.545E+01 -.148E+03 -.612E+02 0.651E+01 0.135E+01 0.605E+00 -.104E+01 0.372E-03 -.376E-02 0.905E-03
0.129E+03 0.996E+02 0.398E+01 -.131E+03 -.101E+03 -.396E+01 0.147E+01 0.909E+00 -.159E-01 -.312E-03 -.387E-02 -.465E-03
-.136E+02 -.726E+02 0.713E+02 0.172E+02 0.791E+02 -.696E+02 -.363E+01 -.655E+01 -.171E+01 -.796E-03 -.133E-02 0.106E-02
-.104E+03 0.997E+01 0.629E+02 0.106E+03 -.116E+02 -.632E+02 -.195E+01 0.162E+01 0.276E+00 -.344E-03 -.644E-03 0.211E-03
-.141E+03 -.166E+02 0.232E+02 0.143E+03 0.162E+02 -.235E+02 -.225E+01 0.414E+00 0.332E+00 -.846E-03 0.835E-03 -.577E-03
-.261E+02 -.221E+01 0.361E+02 0.235E+02 -.314E+01 -.392E+02 0.254E+01 0.536E+01 0.315E+01 0.152E-03 -.703E-03 -.768E-03
0.629E+02 -.841E+02 0.123E+02 -.643E+02 0.849E+02 -.116E+02 0.145E+01 -.843E+00 -.725E+00 0.115E-02 -.753E-03 -.728E-03
0.921E+02 -.606E+02 0.643E+02 -.941E+02 0.607E+02 -.643E+02 0.199E+01 -.539E-01 0.583E-01 -.962E-03 -.129E-02 0.750E-03
-.343E+02 -.161E+02 -.265E+02 0.353E+02 0.197E+02 0.288E+02 -.923E+00 -.354E+01 -.233E+01 0.191E-02 0.515E-03 -.188E-02
-.425E+02 0.291E+02 -.472E+02 0.435E+02 -.291E+02 0.481E+02 -.953E+00 -.343E-01 -.921E+00 0.117E-02 0.596E-03 -.159E-02
0.353E+02 -.470E+02 -.115E+02 -.358E+02 0.481E+02 0.118E+02 0.473E+00 -.110E+01 -.331E+00 0.887E-04 0.576E-04 0.395E-03
-.289E+02 -.314E+02 -.228E+02 0.305E+02 0.344E+02 0.258E+02 -.157E+01 -.296E+01 -.295E+01 0.255E-03 0.427E-03 0.205E-03
0.107E+03 -.650E+02 -.270E+01 -.109E+03 0.668E+02 0.141E+01 0.231E+01 -.180E+01 0.128E+01 -.178E-02 -.794E-03 0.258E-02
0.990E+02 -.194E+02 -.290E+02 -.999E+02 0.194E+02 0.282E+02 0.895E+00 0.523E-02 0.761E+00 -.791E-03 -.551E-03 0.260E-02
0.296E+02 0.530E+02 -.662E+02 -.292E+02 -.543E+02 0.661E+02 -.383E+00 0.126E+01 0.111E+00 0.252E-03 0.333E-03 0.204E-04
-.471E+02 0.839E+02 -.778E+02 0.496E+02 -.860E+02 0.795E+02 -.247E+01 0.215E+01 -.167E+01 0.179E-02 0.184E-02 -.132E-02
0.834E+02 0.261E+02 -.413E+02 -.855E+02 -.291E+02 0.389E+02 0.205E+01 0.298E+01 0.247E+01 -.180E-03 0.435E-03 0.124E-02
0.660E+02 0.172E+02 -.500E+02 -.673E+02 -.209E+02 0.483E+02 0.129E+01 0.373E+01 0.172E+01 -.191E-02 -.545E-03 0.524E-02
0.791E+02 -.561E+02 -.586E+02 -.749E+02 0.616E+02 0.595E+02 -.419E+01 -.548E+01 -.862E+00 -.173E-02 0.844E-03 0.236E-02
0.273E+02 0.596E+02 -.143E+03 -.269E+02 -.609E+02 0.145E+03 -.400E+00 0.133E+01 -.253E+01 -.202E-02 -.145E-04 -.515E-03
-.397E+02 0.546E+02 -.126E+03 0.408E+02 -.551E+02 0.127E+03 -.106E+01 0.476E+00 -.148E+01 -.159E-02 0.123E-02 -.129E-02
0.709E+02 0.122E+02 -.306E+01 -.763E+02 -.169E+02 0.281E+01 0.540E+01 0.469E+01 0.248E+00 -.245E-02 -.124E-03 0.197E-02
0.116E+03 -.868E+02 0.779E+02 -.117E+03 0.893E+02 -.801E+02 0.617E+00 -.259E+01 0.216E+01 -.335E-02 0.167E-02 0.689E-02
0.135E+03 -.808E+02 0.662E+02 -.136E+03 0.817E+02 -.683E+02 0.106E+01 -.963E+00 0.206E+01 -.377E-02 0.233E-02 0.663E-02
-.419E+02 -.892E+01 -.550E+02 0.436E+02 0.111E+02 0.614E+02 -.169E+01 -.222E+01 -.640E+01 -.803E-03 -.143E-03 0.153E-02
-.163E+03 0.308E+01 0.268E+01 0.165E+03 -.372E+01 -.382E+01 -.201E+01 0.642E+00 0.115E+01 -.452E-02 0.828E-03 -.569E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.245E+02 -.218E+01 0.389E+00 -.127E+00 -.411E-02 0.222E-02 -.839E-04
-.767E+02 -.300E+02 0.198E+02 0.760E+02 0.290E+02 -.263E+02 0.704E+00 0.978E+00 0.651E+01 -.129E-02 0.191E-03 -.157E-02
0.808E+02 -.511E+02 -.401E+02 -.822E+02 0.516E+02 0.407E+02 0.141E+01 -.493E+00 -.657E+00 0.206E-02 -.158E-02 -.222E-03
0.130E+03 -.104E+02 -.152E+02 -.132E+03 0.107E+02 0.149E+02 0.212E+01 -.250E+00 0.315E+00 0.123E-02 -.259E-02 -.935E-03
-.295E+02 -.782E+01 -.351E+02 0.292E+02 0.979E+01 0.390E+02 0.228E+00 -.197E+01 -.388E+01 0.976E-03 0.430E-03 -.170E-03
0.484E+02 0.302E+02 0.858E+01 -.492E+02 -.305E+02 -.759E+01 0.834E+00 0.308E+00 -.987E+00 0.253E-03 0.864E-03 -.204E-03
-.522E+02 -.604E+02 0.583E+02 0.528E+02 0.614E+02 -.578E+02 -.632E+00 -.966E+00 -.471E+00 -.201E-02 0.193E-02 -.459E-05
-.405E+02 -.481E+02 0.125E+02 0.397E+02 0.488E+02 -.841E+01 0.740E+00 -.687E+00 -.410E+01 -.343E-02 0.179E-02 -.100E-02
-.103E+03 -.785E+02 0.988E+02 0.105E+03 0.803E+02 -.990E+02 -.244E+01 -.184E+01 0.129E+00 -.160E-02 0.225E-02 -.102E-02
-.194E+02 -.179E+02 0.920E+02 0.202E+02 0.179E+02 -.927E+02 -.782E+00 0.671E-01 0.622E+00 0.144E-03 0.590E-03 0.112E-02
0.114E+03 0.447E+02 0.796E+02 -.115E+03 -.454E+02 -.800E+02 0.905E+00 0.690E+00 0.305E+00 0.919E-03 -.121E-02 0.502E-03
0.139E+03 0.831E+02 0.270E+02 -.141E+03 -.853E+02 -.267E+02 0.257E+01 0.223E+01 -.255E+00 0.985E-03 -.180E-04 0.902E-03
0.747E+02 0.290E+02 0.625E+02 -.735E+02 -.302E+02 -.661E+02 -.122E+01 0.116E+01 0.359E+01 0.179E-02 -.128E-03 0.106E-02
-.179E+02 -.452E+02 0.118E+02 0.170E+02 0.486E+02 -.163E+02 0.985E+00 -.339E+01 0.451E+01 -.728E-03 0.849E-03 0.884E-03
0.371E+02 -.161E+02 -.692E+02 -.388E+02 0.179E+02 0.749E+02 0.171E+01 -.174E+01 -.572E+01 0.189E-02 -.113E-04 0.158E-02
0.161E+03 0.214E+02 0.514E+01 -.163E+03 -.221E+02 -.668E+01 0.243E+01 0.738E+00 0.154E+01 0.228E-02 -.792E-03 0.256E-02
0.157E+03 0.159E+02 -.276E+02 -.159E+03 -.165E+02 0.274E+02 0.153E+01 0.611E+00 0.250E+00 0.275E-02 -.119E-02 0.123E-02
-.151E+02 -.378E+02 -.259E+02 0.169E+02 0.360E+02 0.186E+02 -.177E+01 0.180E+01 0.727E+01 0.989E-03 -.841E-05 0.163E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.170E+01 -.707E+00 -.879E+00 0.629E-03 0.276E-04 0.150E-03
-.145E+03 -.394E+02 -.996E+02 0.147E+03 0.391E+02 0.100E+03 -.227E+01 0.271E+00 -.344E+00 0.325E-03 0.464E-03 0.371E-03
0.289E+01 -.252E+02 -.153E+02 -.891E+01 0.287E+02 0.178E+02 0.602E+01 -.344E+01 -.243E+01 0.369E-02 -.715E-03 -.684E-03
0.373E+02 -.372E+02 0.105E+03 -.378E+02 0.377E+02 -.107E+03 0.474E+00 -.546E+00 0.262E+01 0.327E-02 -.128E-03 0.856E-03
0.973E+02 -.623E+02 0.128E+03 -.982E+02 0.632E+02 -.129E+03 0.887E+00 -.926E+00 0.110E+01 0.238E-02 -.471E-03 0.223E-02
0.308E+02 0.406E+02 0.479E+02 -.271E+02 -.445E+02 -.509E+02 -.366E+01 0.388E+01 0.304E+01 0.244E-02 -.764E-03 -.425E-04
-.172E+02 0.506E+02 -.115E+03 0.172E+02 -.504E+02 0.116E+03 0.234E-01 -.197E+00 -.939E+00 0.126E-02 -.117E-02 -.545E-03
-.761E+02 0.543E+02 -.952E+02 0.771E+02 -.550E+02 0.963E+02 -.979E+00 0.789E+00 -.114E+01 0.165E-02 -.101E-02 0.202E-02
0.561E+02 -.141E+01 0.404E+02 -.578E+02 0.411E+01 -.376E+02 0.167E+01 -.270E+01 -.281E+01 0.765E-03 -.581E-03 -.242E-03
0.830E+02 0.514E+02 0.436E+02 -.841E+02 -.520E+02 -.431E+02 0.111E+01 0.557E+00 -.405E+00 0.242E-02 -.858E-03 0.110E-02
-.299E+02 -.228E+02 0.199E+02 0.300E+02 0.238E+02 -.193E+02 -.151E+00 -.961E+00 -.663E+00 0.247E-02 -.521E-03 0.163E-02
0.396E+02 -.101E+02 0.204E+02 -.420E+02 0.118E+02 -.174E+02 0.245E+01 -.176E+01 -.306E+01 0.246E-02 -.367E-03 -.523E-03
-.117E+03 -.447E+02 -.470E+01 0.119E+03 0.468E+02 0.464E+01 -.266E+01 -.212E+01 0.629E-01 0.313E-02 -.178E-02 -.474E-03
-.791E+02 0.192E+02 -.191E+02 0.802E+02 -.189E+02 0.187E+02 -.108E+01 -.260E+00 0.353E+00 0.211E-03 -.226E-03 0.135E-02
0.583E+02 0.928E+02 0.295E+00 -.589E+02 -.936E+02 -.104E+01 0.569E+00 0.770E+00 0.735E+00 0.189E-02 -.159E-03 -.266E-04
0.139E+03 0.971E+02 0.390E+02 -.142E+03 -.989E+02 -.392E+02 0.239E+01 0.178E+01 0.200E+00 0.138E-02 0.236E-03 0.129E-02
-.740E+01 0.757E+02 0.299E+01 0.985E+01 -.779E+02 -.569E+01 -.246E+01 0.225E+01 0.269E+01 0.654E-03 -.201E-03 0.792E-03
-.526E+02 0.452E+02 -.439E+02 0.538E+02 -.481E+02 0.409E+02 -.120E+01 0.289E+01 0.293E+01 0.113E-02 -.881E-03 0.195E-02
-.186E+02 0.131E+01 -.749E+02 0.156E+02 0.400E+01 0.770E+02 0.300E+01 -.532E+01 -.210E+01 0.318E-03 0.133E-02 0.100E-02
0.770E+02 0.657E+02 0.535E+02 -.788E+02 -.674E+02 -.550E+02 0.177E+01 0.163E+01 0.148E+01 0.219E-02 0.857E-03 0.282E-02
0.718E+02 0.627E+02 0.149E+02 -.739E+02 -.636E+02 -.152E+02 0.207E+01 0.812E+00 0.324E+00 0.497E-03 0.218E-02 0.170E-02
-.746E+02 0.336E+02 -.643E+02 0.779E+02 -.402E+02 0.629E+02 -.329E+01 0.657E+01 0.135E+01 -.411E-03 0.202E-02 0.173E-03
-.144E+03 -.660E+02 -.144E+03 0.146E+03 0.672E+02 0.145E+03 -.170E+01 -.119E+01 -.871E+00 0.146E-02 0.163E-02 -.131E-04
-.154E+03 -.241E+02 -.147E+03 0.157E+03 0.242E+02 0.149E+03 -.256E+01 -.119E+00 -.147E+01 0.141E-02 0.191E-02 0.115E-02
-.470E+02 -.560E+02 0.331E+02 0.440E+02 0.559E+02 -.370E+02 0.299E+01 0.865E-01 0.387E+01 -.396E-02 0.413E-02 0.358E-02
0.726E+00 -.716E+02 -.462E+02 -.349E-01 0.728E+02 0.481E+02 -.687E+00 -.122E+01 -.198E+01 -.343E-02 -.383E-03 0.348E-02
0.118E+03 0.196E+01 0.134E+02 -.120E+03 -.306E+01 -.126E+02 0.199E+01 0.110E+01 -.756E+00 -.263E-02 0.208E-04 -.527E-03
-.212E+02 0.855E+01 0.831E+02 0.249E+02 -.120E+02 -.795E+02 -.370E+01 0.348E+01 -.361E+01 -.258E-02 -.715E-03 0.208E-02
-.843E+02 -.706E+02 0.157E+03 0.859E+02 0.712E+02 -.158E+03 -.160E+01 -.607E+00 0.142E+01 -.302E-02 0.214E-02 0.206E-02
-.135E+03 -.558E+02 0.697E+02 0.138E+03 0.557E+02 -.698E+02 -.316E+01 0.183E+00 0.135E+00 -.772E-03 0.322E-02 0.281E-02
0.408E+02 -.234E+02 0.556E+02 -.414E+02 0.278E+02 -.581E+02 0.583E+00 -.440E+01 0.250E+01 0.229E-03 -.122E-02 -.487E-03
0.972E+01 -.262E+02 -.194E+02 -.104E+02 0.277E+02 0.194E+02 0.700E+00 -.151E+01 0.514E-01 0.667E-03 -.902E-03 -.140E-02
-.761E+02 0.751E+01 0.111E+03 0.762E+02 -.663E+01 -.112E+03 -.690E-01 -.876E+00 0.139E+01 0.643E-03 -.198E-03 -.455E-03
-.157E+02 -.256E+02 0.960E+02 0.134E+02 0.296E+02 -.976E+02 0.233E+01 -.400E+01 0.157E+01 0.247E-03 0.810E-03 -.510E-03
-.132E+03 0.541E+02 0.166E+03 0.132E+03 -.547E+02 -.169E+03 -.882E+00 0.595E+00 0.296E+01 0.146E-02 -.151E-03 -.948E-03
-.104E+03 0.532E+02 0.797E+02 0.105E+03 -.540E+02 -.804E+02 -.520E+00 0.732E+00 0.715E+00 0.691E-03 -.779E-03 -.976E-03
-.442E+02 -.361E+01 -.803E+02 0.444E+02 0.330E+01 0.812E+02 -.196E+00 0.315E+00 -.830E+00 0.106E-02 -.197E-02 -.113E-02
0.244E+02 -.376E+02 -.135E+03 -.260E+02 0.385E+02 0.138E+03 0.161E+01 -.875E+00 -.266E+01 0.398E-03 -.667E-03 -.207E-02
-.178E+02 0.202E+02 -.455E+02 0.200E+02 -.238E+02 0.466E+02 -.225E+01 0.361E+01 -.112E+01 0.239E-02 0.725E-03 -.213E-04
-.275E+02 0.708E+02 0.366E+02 0.300E+02 -.738E+02 -.342E+02 -.252E+01 0.304E+01 -.235E+01 0.173E-02 -.317E-03 -.106E-02
0.401E+02 -.337E+02 0.619E+02 -.433E+02 0.386E+02 -.643E+02 0.315E+01 -.490E+01 0.234E+01 0.199E-02 0.145E-02 -.227E-02
0.658E+02 0.831E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.605E+00 0.163E+01 0.112E+01 0.218E-02 0.356E-03 -.225E-02
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.990E+00 0.845E+00 0.173E+01 -.371E-04 -.140E-02 -.243E-02
0.181E+02 0.144E+02 0.307E+02 -.137E+02 -.199E+02 -.294E+02 -.431E+01 0.552E+01 -.134E+01 -.207E-03 -.988E-03 0.225E-03
-.945E+01 -.110E+03 -.659E+02 0.976E+01 0.112E+03 0.671E+02 -.306E+00 -.190E+01 -.126E+01 0.879E-03 0.583E-04 0.344E-03
-.455E+02 -.961E+02 -.717E+02 0.464E+02 0.968E+02 0.731E+02 -.910E+00 -.691E+00 -.135E+01 0.169E-02 0.207E-03 -.162E-02
0.633E+02 -.346E+01 0.327E+02 -.673E+02 0.538E+01 -.392E+02 0.408E+01 -.192E+01 0.647E+01 -.111E-02 -.828E-03 -.205E-02
0.113E+03 -.479E+02 -.868E+02 -.115E+03 0.489E+02 0.887E+02 0.186E+01 -.991E+00 -.190E+01 -.306E-02 -.147E-02 -.226E-02
0.109E+03 -.739E+02 -.419E+02 -.110E+03 0.745E+02 0.416E+02 0.978E+00 -.689E+00 0.331E+00 -.243E-02 0.322E-03 -.128E-02
0.463E+02 -.439E+02 0.303E+02 -.476E+02 0.447E+02 -.321E+02 0.128E+01 -.841E+00 0.176E+01 0.683E-03 0.197E-02 -.135E-02
-.270E+02 0.445E+02 0.590E+02 0.266E+02 -.443E+02 -.601E+02 0.320E+00 -.212E+00 0.111E+01 0.222E-02 0.298E-02 -.198E-02
-.613E+02 0.714E+02 0.544E+02 0.624E+02 -.718E+02 -.557E+02 -.106E+01 0.451E+00 0.124E+01 0.992E-03 0.143E-02 -.116E-02
0.109E+03 0.546E+01 0.625E+02 -.114E+03 -.523E+01 -.639E+02 0.508E+01 -.234E+00 0.142E+01 -.579E-04 0.326E-02 -.204E-02
-.131E+03 0.355E+02 -.798E+01 0.139E+03 -.367E+02 0.691E+01 -.831E+01 0.116E+01 0.108E+01 -.119E-02 -.147E-02 -.458E-02
-.407E+02 0.386E+02 0.493E+02 0.425E+02 -.402E+02 -.523E+02 -.176E+01 0.161E+01 0.304E+01 0.224E-02 0.877E-03 -.195E-02
0.833E+02 -.721E+02 -.120E+03 -.844E+02 0.746E+02 0.125E+03 0.108E+01 -.248E+01 -.472E+01 0.249E-03 0.108E-02 0.466E-02
-.967E+02 -.140E+02 0.728E+02 0.100E+03 0.130E+02 -.752E+02 -.354E+01 0.106E+01 0.234E+01 -.217E-02 0.283E-02 0.138E-02
0.708E+02 0.891E+00 -.745E+02 -.692E+02 -.228E+01 0.765E+02 -.159E+01 0.138E+01 -.199E+01 0.200E-02 -.394E-03 -.164E-02
0.315E+02 0.619E+02 0.117E+03 -.332E+02 -.636E+02 -.121E+03 0.172E+01 0.168E+01 0.360E+01 0.459E-02 -.163E-02 -.621E-03
-.542E+00 0.222E+02 -.136E+03 0.914E+00 -.227E+02 0.141E+03 -.388E+00 0.500E+00 -.542E+01 0.319E-02 0.176E-02 0.122E-02
0.961E+01 0.889E+02 0.825E+02 -.125E+02 -.956E+02 -.848E+02 0.290E+01 0.674E+01 0.228E+01 -.824E-03 0.997E-03 0.776E-03
0.654E+02 -.287E+02 0.681E+02 -.665E+02 0.294E+02 -.699E+02 0.109E+01 -.617E+00 0.178E+01 0.508E-02 -.339E-03 -.326E-02
0.133E+03 0.923E+01 0.201E+02 -.158E+03 -.244E+02 0.999E+01 0.246E+02 0.152E+02 -.301E+02 -.322E-02 -.726E-02 0.398E-02
0.643E+02 0.174E+03 -.168E+03 -.840E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.124E+02 -.287E-02 0.115E-02 0.410E-03
0.702E+02 -.186E+03 0.238E+03 -.805E+02 0.227E+03 -.273E+03 0.103E+02 -.412E+02 0.351E+02 0.263E-02 0.605E-02 0.964E-02
-.272E+02 0.286E+03 -.142E+03 0.361E+02 -.329E+03 0.176E+03 -.893E+01 0.432E+02 -.347E+02 0.551E-02 -.873E-02 -.112E-01
-.169E+03 -.277E+03 0.224E+02 0.183E+03 0.331E+03 -.297E+02 -.139E+02 -.534E+02 0.735E+01 0.373E-03 -.252E-03 -.650E-02
-.645E+02 -.242E+02 0.106E+03 0.846E+02 0.364E+02 -.143E+03 -.201E+02 -.123E+02 0.375E+02 -.543E-02 -.304E-02 -.230E-02
-.107E+03 0.248E+03 -.119E+03 0.134E+03 -.295E+03 0.135E+03 -.277E+02 0.473E+02 -.160E+02 0.348E-02 0.355E-02 -.977E-02
0.159E+03 -.644E+02 0.175E+03 -.198E+03 0.810E+02 -.211E+03 0.382E+02 -.166E+02 0.360E+02 -.727E-02 0.239E-02 0.176E-02
-.116E+03 0.832E+02 -.250E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 -.318E-02 -.439E-02 0.588E-03
0.181E+03 -.205E+03 -.975E+02 -.214E+03 0.249E+03 0.880E+02 0.326E+02 -.442E+02 0.947E+01 -.737E-02 -.901E-02 0.238E-01
-.156E+03 -.248E+02 -.143E+03 0.187E+03 0.171E+02 0.171E+03 -.311E+02 0.769E+01 -.279E+02 0.545E-02 0.191E-02 0.781E-02
-.201E+02 0.215E+03 0.113E+02 -.692E+01 -.261E+03 -.215E+02 0.271E+02 0.458E+02 0.101E+02 0.534E-02 -.426E-02 0.283E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.345E+02 0.226E+02 -.106E-01 0.104E-01 -.107E-02
0.347E+03 0.131E+03 0.865E+01 -.397E+03 -.151E+03 0.101E+01 0.501E+02 0.200E+02 -.967E+01 -.118E-02 -.202E-02 0.101E-02
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.303E+03 -.318E+02 -.338E+01 -.407E+02 -.179E-01 0.199E-01 0.909E-02
-.212E+03 -.567E+02 -.195E+03 0.233E+03 0.829E+02 0.220E+03 -.209E+02 -.262E+02 -.250E+02 -.527E-03 0.471E-02 0.190E-02
0.241E+03 0.232E+03 0.156E+03 -.275E+03 -.277E+03 -.170E+03 0.335E+02 0.444E+02 0.132E+02 -.645E-03 0.243E-02 -.467E-02
-.112E+03 -.667E+02 0.193E+03 0.157E+03 0.920E+02 -.212E+03 -.442E+02 -.253E+02 0.196E+02 -.230E-02 -.564E-03 -.374E-02
0.218E+03 0.160E+03 0.157E+02 -.268E+03 -.179E+03 -.639E+01 0.506E+02 0.187E+02 -.929E+01 -.255E-02 -.305E-02 0.233E-02
-.283E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.156E+02 0.209E-02 -.116E-01 0.884E-02
0.112E+03 -.969E+02 -.951E+02 -.120E+03 0.125E+03 0.128E+03 0.824E+01 -.277E+02 -.330E+02 -.904E-02 -.475E-02 0.355E-02
0.219E+03 0.545E+02 -.135E+03 -.245E+03 -.649E+02 0.180E+03 0.255E+02 0.104E+02 -.454E+02 -.653E-03 -.174E-02 -.328E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.257E+02 0.372E+02 0.154E-02 0.555E-02 0.799E-03
0.889E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.269E+02 -.411E+02 0.843E-02 0.781E-02 -.147E-02
-.124E+02 0.815E+02 0.274E+03 0.197E+02 -.808E+02 -.330E+03 -.722E+01 -.672E+00 0.558E+02 0.462E-02 -.588E-03 -.259E-02
-.107E+02 -.423E+02 0.240E+01 0.109E+02 0.479E+02 -.468E+01 -.220E+00 -.554E+01 0.228E+01 -.642E-03 -.113E-03 0.545E-03
-.433E+01 0.566E+02 -.477E+02 0.380E+01 -.619E+02 0.501E+02 0.526E+00 0.534E+01 -.247E+01 -.567E-04 -.359E-03 -.579E-03
-.425E+02 -.143E+02 0.545E+02 0.458E+02 0.158E+02 -.590E+02 -.338E+01 -.147E+01 0.456E+01 0.147E-03 -.235E-03 -.697E-03
-.246E+02 -.425E+02 0.189E+02 0.285E+02 0.469E+02 -.184E+02 -.386E+01 -.438E+01 -.441E+00 0.153E-03 -.110E-03 0.196E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.217E+02 0.243E+02 0.361E+01 0.112E+01 -.437E+01 -.165E-03 -.107E-02 -.199E-03
0.567E+02 0.468E+02 -.293E+01 -.607E+02 -.510E+02 0.238E+01 0.396E+01 0.425E+01 0.555E+00 0.818E-04 -.617E-03 -.424E-03
-.350E+02 0.260E+02 0.194E+02 0.386E+02 -.303E+02 -.212E+02 -.360E+01 0.432E+01 0.180E+01 -.190E-03 -.357E-03 -.101E-03
-.641E+02 -.479E+01 -.137E+01 0.700E+02 0.498E+01 0.193E+01 -.584E+01 -.179E+00 -.558E+00 0.467E-03 -.211E-03 -.363E-03
0.291E+02 -.352E+02 -.115E+02 -.324E+02 0.394E+02 0.137E+02 0.335E+01 -.422E+01 -.227E+01 -.242E-03 0.109E-03 -.207E-03
0.442E+02 0.757E+00 0.175E+02 -.500E+02 -.157E+01 -.175E+02 0.579E+01 0.811E+00 0.200E-01 -.299E-03 -.282E-03 0.288E-04
0.399E+02 -.230E+02 0.243E+01 -.440E+02 0.264E+02 -.499E+01 0.413E+01 -.337E+01 0.255E+01 -.407E-03 -.431E-03 0.544E-03
-.238E+02 0.314E+02 -.249E+02 0.280E+02 -.347E+02 0.275E+02 -.426E+01 0.331E+01 -.251E+01 0.549E-03 0.143E-03 -.395E-03
-.223E+01 0.381E+02 -.615E+02 0.233E+01 -.425E+02 0.655E+02 -.102E+00 0.450E+01 -.397E+01 -.368E-03 0.293E-04 -.416E-03
-.431E+02 0.233E+02 -.560E+02 0.472E+02 -.235E+02 0.602E+02 -.407E+01 0.246E+00 -.416E+01 -.358E-03 -.205E-03 -.242E-03
0.323E+02 -.253E+02 0.334E+02 -.326E+02 0.300E+02 -.371E+02 0.252E+00 -.470E+01 0.370E+01 -.801E-03 0.393E-03 0.920E-03
0.408E+02 -.274E+02 0.351E+02 -.451E+02 0.280E+02 -.391E+02 0.437E+01 -.587E+00 0.393E+01 -.450E-03 0.353E-03 0.153E-02
-.562E+02 0.226E+01 0.158E+02 0.606E+02 -.365E+01 -.195E+02 -.433E+01 0.139E+01 0.370E+01 -.670E-03 0.990E-04 -.357E-03
-.712E+02 -.908E+01 -.118E+02 0.768E+02 0.926E+01 0.135E+02 -.561E+01 -.188E+00 -.165E+01 -.386E-03 0.589E-03 -.248E-03
0.456E+02 -.287E+02 -.235E+02 -.499E+02 0.302E+02 0.271E+02 0.431E+01 -.157E+01 -.357E+01 0.223E-03 -.973E-04 0.105E-03
0.753E+02 -.221E+01 0.937E+01 -.809E+02 0.183E+01 -.110E+02 0.560E+01 0.372E+00 0.166E+01 0.385E-03 -.547E-03 -.179E-03
-.522E+02 -.365E+02 0.301E+02 0.569E+02 0.401E+02 -.303E+02 -.470E+01 -.359E+01 0.251E+00 -.887E-03 0.303E-03 -.201E-03
0.487E+02 0.327E+02 -.591E+01 -.534E+02 -.363E+02 0.613E+01 0.469E+01 0.360E+01 -.223E+00 -.141E-03 -.146E-03 0.250E-03
0.657E+02 0.178E+02 0.129E+02 -.699E+02 -.200E+02 -.166E+02 0.415E+01 0.219E+01 0.376E+01 0.311E-03 -.398E-03 0.135E-03
0.657E+02 0.126E+02 -.848E+01 -.713E+02 -.128E+02 0.100E+02 0.558E+01 0.247E+00 -.153E+01 0.684E-03 -.158E-03 0.592E-03
-.622E+02 -.321E+02 -.497E+02 0.662E+02 0.338E+02 0.535E+02 -.401E+01 -.167E+01 -.385E+01 -.204E-03 -.120E-03 -.107E-03
-.713E+02 -.844E+01 -.317E+02 0.771E+02 0.819E+01 0.304E+02 -.577E+01 0.245E+00 0.129E+01 -.305E-03 0.191E-03 0.174E-03
0.118E+02 -.699E+01 0.423E+02 -.110E+02 0.729E+01 -.482E+02 -.748E+00 -.294E+00 0.588E+01 0.943E-03 -.170E-04 0.350E-03
0.486E+02 -.339E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.386E+01 -.281E+01 0.330E+01 0.362E-03 -.149E-04 -.181E-03
-.184E+01 0.147E+02 -.596E+02 0.138E+01 -.145E+02 0.653E+02 0.470E+00 -.221E+00 -.569E+01 0.298E-03 -.329E-03 -.144E-03
-.377E+02 0.289E+02 -.384E+02 0.417E+02 -.315E+02 0.416E+02 -.400E+01 0.266E+01 -.318E+01 -.210E-03 0.152E-03 0.429E-04
-.405E+02 -.253E+02 -.978E+01 0.452E+02 0.289E+02 0.989E+01 -.472E+01 -.361E+01 -.111E+00 0.417E-03 -.537E-03 -.207E-03
0.557E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.122E+00 -.265E-03 -.155E-03 0.188E-03
0.413E+02 0.312E+02 0.389E+02 -.445E+02 -.356E+02 -.413E+02 0.320E+01 0.444E+01 0.245E+01 0.431E-04 -.435E-03 0.460E-03
0.479E+02 0.297E+02 0.115E+02 -.538E+02 -.297E+02 -.124E+02 0.588E+01 0.568E-01 0.855E+00 -.391E-03 0.463E-03 0.329E-03
-.456E+02 -.333E+02 -.478E+02 0.484E+02 0.376E+02 0.506E+02 -.280E+01 -.428E+01 -.279E+01 -.494E-04 0.312E-04 -.782E-04
-.681E+02 -.701E+01 -.524E+02 0.738E+02 0.637E+01 0.539E+02 -.576E+01 0.639E+00 -.154E+01 0.419E-04 0.786E-03 0.668E-03
0.588E+01 -.262E+02 -.577E+02 -.756E+01 0.279E+02 0.629E+02 0.169E+01 -.167E+01 -.517E+01 -.519E-03 -.489E-03 -.528E-03
0.734E+02 0.115E+02 -.170E+00 -.791E+02 -.123E+02 0.132E+01 0.572E+01 0.794E+00 -.115E+01 0.732E-04 -.314E-04 -.206E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.705E+02 -.151E+01 -.251E+01 0.515E+01 -.437E-03 0.369E-03 0.154E-03
-.415E+02 -.185E+02 0.146E+02 0.473E+02 0.196E+02 -.156E+02 -.577E+01 -.110E+01 0.100E+01 0.107E-03 0.436E-03 0.753E-03
-.407E+02 0.216E+02 0.635E+02 0.430E+02 -.230E+02 -.687E+02 -.232E+01 0.135E+01 0.526E+01 0.287E-03 0.636E-04 0.116E-03
0.245E+02 -.178E+02 -.570E+02 -.269E+02 0.192E+02 0.622E+02 0.242E+01 -.136E+01 -.521E+01 -.222E-04 0.824E-05 -.127E-03
0.230E+02 0.500E+02 0.549E+02 -.230E+02 -.550E+02 -.579E+02 0.559E-01 0.504E+01 0.298E+01 0.317E-03 0.134E-03 -.728E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.353E+01 0.635E+00 0.463E+01 0.189E-03 -.248E-03 -.236E-03
-.234E+00 -.462E+02 -.372E+02 0.127E+00 0.513E+02 0.401E+02 0.114E+00 -.507E+01 -.293E+01 0.165E-03 0.435E-03 0.574E-04
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.499E+00 -.477E+01 0.559E-03 0.226E-03 0.763E-04
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.172E+02 0.499E+02 0.205E+01 -.136E+01 -.535E+01 -.121E-02 0.532E-04 0.852E-04
0.442E+02 -.294E+02 -.178E+02 -.491E+02 0.325E+02 0.183E+02 0.482E+01 -.310E+01 -.461E+00 -.534E-03 0.105E-03 -.686E-03
-.143E+02 0.259E+02 0.250E+02 0.164E+02 -.274E+02 -.301E+02 -.219E+01 0.150E+01 0.508E+01 0.643E-03 0.661E-03 -.469E-04
-.400E+02 0.358E+02 0.211E+02 0.450E+02 -.387E+02 -.216E+02 -.495E+01 0.291E+01 0.497E+00 0.622E-03 0.726E-04 -.576E-04
0.559E+02 0.263E+01 0.315E+02 -.614E+02 -.448E+01 -.358E+02 0.556E+01 0.185E+01 0.433E+01 0.407E-04 0.353E-03 -.123E-03
0.999E+01 -.184E+02 0.175E+02 -.129E+02 0.202E+02 -.223E+02 0.293E+01 -.182E+01 0.484E+01 0.414E-03 0.271E-03 -.209E-03
-----------------------------------------------------------------------------------------------
0.881E+01 0.504E+01 0.603E+02 -.206E-11 0.114E-12 -.132E-11 -.881E+01 -.507E+01 -.603E+02 -.171E-01 0.190E-01 0.583E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67094 5.98824 11.87928 -0.004658 -0.007740 -0.003222
0.30154 6.68536 12.47490 0.001290 -0.004180 0.003886
0.39035 7.95852 11.89360 0.005079 0.004309 0.001973
12.84769 8.07385 10.86346 -0.000865 -0.012571 0.003176
1.31581 8.90137 12.32621 0.005938 -0.000432 0.003275
2.12963 8.48633 13.37400 -0.004517 0.000512 -0.004045
2.05432 7.20410 0.46621 -0.002628 0.000644 -0.000882
1.14402 6.25221 0.02289 -0.003166 0.000246 0.001523
2.90519 7.17497 1.68341 -0.001219 -0.005331 0.002360
3.02430 9.31747 0.74379 -0.002536 -0.002169 -0.003391
3.67122 9.07055 3.10973 0.008978 0.007585 -0.000354
4.61077 10.09010 3.24767 0.005447 0.010342 0.006453
4.70191 10.80357 4.44441 0.006230 0.009639 0.002802
3.84575 10.47695 5.49452 0.005767 0.004355 -0.003214
2.91199 9.44084 5.36411 -0.001131 0.007698 0.010960
2.82425 8.73854 4.17627 -0.002483 0.003565 0.003550
4.49215 12.27922 7.01480 0.005741 -0.005303 -0.001567
5.88049 12.37881 7.04952 0.008612 0.007576 0.005897
6.46250 0.03519 7.62812 0.006570 -0.002711 0.002653
5.65276 1.04303 8.15497 0.001573 0.005700 0.002698
4.25982 0.95010 8.07700 0.008980 -0.004034 0.002019
3.68561 13.30104 7.50306 -0.002601 0.008093 0.005544
7.21193 2.06591 9.84905 -0.003740 -0.002763 -0.004911
7.33267 3.43498 10.41984 -0.008066 0.006072 -0.003461
6.37360 4.25041 9.81074 0.000802 -0.000870 -0.000565
5.68126 3.45310 8.77551 -0.001920 0.009862 -0.002627
6.17556 5.58288 10.15976 -0.000632 -0.002339 -0.006132
7.05404 6.06413 11.12212 0.000316 0.000797 -0.001507
8.03118 5.25565 11.70829 0.000987 0.007238 0.001306
8.19567 3.91007 11.40084 -0.001742 0.003379 0.006047
8.88984 6.10844 12.55747 -0.003720 0.000981 -0.001016
7.25349 7.45765 11.60105 0.002736 0.001622 0.000567
9.31744 8.56540 12.54599 0.001862 -0.004723 0.004734
10.31747 8.50459 0.05228 -0.003130 -0.000139 -0.003661
11.31042 9.47435 0.08319 0.007846 0.003661 0.007874
11.28541 10.52803 12.64389 0.000738 0.002375 -0.001463
10.25279 10.63416 11.71274 0.005288 -0.000764 -0.004192
9.27034 9.65106 11.65665 0.001535 -0.001863 -0.008622
12.64277 11.96800 0.42306 0.002749 0.003714 0.003364
0.44428 12.09744 0.79782 0.020961 0.000522 0.005986
0.76489 12.49633 2.10136 0.007790 -0.000801 0.000969
13.27359 12.79887 2.99429 -0.001704 0.001508 0.007852
11.93911 12.77680 2.56480 0.001155 0.001555 -0.003853
11.61899 12.34756 1.29297 -0.007160 0.006782 0.015197
12.61750 12.31927 5.28786 -0.008075 -0.002271 0.009319
12.67771 13.02971 6.57039 0.010227 0.015328 -0.003223
0.19812 0.47428 6.50627 -0.003836 -0.001322 0.001441
0.67921 0.52674 5.08094 0.007254 0.002273 0.000307
0.61968 1.16289 7.64114 -0.003676 -0.001126 0.008437
13.38579 0.96194 8.78976 -0.001084 -0.001613 -0.000247
12.21952 0.20195 8.76454 0.003373 0.001954 -0.012068
11.85298 12.89163 7.67483 -0.005225 -0.003248 0.003635
11.52158 0.31159 10.05744 -0.001762 -0.003166 0.001801
0.04683 1.48918 10.20420 0.020034 0.011068 -0.006510
11.98434 1.47625 12.21751 0.006856 0.005072 -0.006894
10.63302 1.48911 12.61086 -0.007263 0.003732 0.006406
10.26190 1.93557 0.40772 -0.001447 -0.003101 -0.012618
11.22892 2.40220 1.29932 0.006966 -0.000215 0.000081
12.57600 2.36648 0.93092 0.012320 -0.002072 -0.007199
12.95517 1.89545 13.14712 -0.006438 0.001928 0.007401
9.82715 3.39316 3.05879 0.002500 0.001095 -0.006911
8.87524 4.03493 2.25863 0.002178 -0.003532 0.005528
7.80806 4.71413 2.85389 -0.003746 0.001098 0.002648
7.68183 4.75601 4.24112 -0.005976 0.003370 -0.016054
8.62877 4.09654 5.03785 -0.013485 0.008484 -0.004929
9.68996 3.41519 4.45527 0.001484 -0.001638 -0.011264
5.44391 5.37624 5.40532 -0.005874 0.000936 -0.006783
5.16261 6.51634 6.35203 0.002396 0.009542 0.000331
6.27139 7.37145 6.34703 -0.007943 0.000672 0.008272
7.22148 6.88358 5.32463 -0.015316 -0.008059 -0.003632
6.41246 8.45230 7.21403 -0.003466 0.005554 0.002368
5.33892 8.65916 8.06841 -0.009746 -0.001022 0.002378
4.18561 7.87284 8.02517 0.004471 0.002712 -0.004968
4.06557 6.76858 7.17727 -0.005167 0.000922 0.004019
3.18074 8.49643 8.93426 -0.009766 -0.005915 0.004284
5.13650 9.75971 9.04103 0.007221 -0.009232 -0.009659
3.07049 10.78727 10.00808 -0.010517 -0.002713 -0.007637
1.70625 10.93827 9.73566 -0.007522 0.005165 -0.001493
1.03311 12.10535 10.08926 -0.009121 -0.015060 -0.012088
1.73263 13.18644 10.63330 0.005512 -0.010860 0.000197
3.06351 12.99322 11.01856 0.005202 -0.000084 0.003138
3.72533 11.79906 10.73236 0.002530 -0.007371 -0.000025
1.50229 3.63443 10.04412 -0.019322 -0.000826 -0.020826
0.09927 3.06483 10.20407 0.000915 -0.005918 -0.004948
12.63930 3.59393 9.21860 -0.016600 -0.000762 0.004419
13.03375 4.30925 8.13901 -0.013071 -0.009823 0.011823
0.90404 4.52973 7.85676 0.010965 0.003763 0.000113
1.86306 4.17936 8.74408 -0.002940 -0.002011 -0.003841
11.14448 5.87631 7.93444 -0.005685 0.000626 -0.002110
10.92839 6.99945 7.01706 -0.002396 0.002047 0.004114
11.57141 6.71526 5.80349 -0.003984 0.005247 0.004938
12.36332 5.47284 5.99013 -0.007820 0.004859 0.001239
11.44018 7.54040 4.68870 0.003867 -0.008245 0.004612
10.67900 8.68477 4.90477 -0.002244 0.000564 0.009015
10.15470 9.01447 6.15674 0.002925 -0.004754 0.007330
10.23745 8.17813 7.25772 0.000620 -0.003981 0.004657
9.37257 10.25982 6.03309 0.001090 0.000089 0.006160
10.14597 9.66974 3.92740 0.001907 0.002224 -0.001289
8.65671 11.69473 4.15119 -0.003266 0.000566 -0.004375
7.86086 11.58009 3.00702 0.002334 -0.000742 0.006864
7.06666 12.65058 2.59437 0.001052 0.000563 0.000222
7.07111 0.36805 3.33959 -0.001022 0.000593 -0.000764
7.91098 0.49586 4.45147 0.001756 -0.002009 0.000831
8.70433 12.90660 4.85273 0.003811 -0.006188 0.004136
5.61755 1.72498 1.94619 -0.001475 0.003379 0.005061
4.42969 2.45312 2.05775 -0.001185 0.004997 0.001000
3.78200 2.86463 0.89566 -0.001905 0.002066 0.009842
4.29943 2.54396 13.10753 -0.006662 0.000456 0.001855
5.48373 1.81246 13.02040 0.001797 -0.004105 0.013082
6.16251 1.40985 0.69951 0.004356 -0.003282 -0.005804
12.13058 6.88115 10.96380 -0.001517 -0.001734 -0.004121
3.40664 8.49277 1.83757 -0.001194 0.002088 -0.001982
6.21408 2.15293 8.84261 -0.002973 -0.008474 0.003760
8.45579 7.44679 12.35311 0.002126 -0.002995 -0.002243
13.45396 13.01246 4.39350 -0.005880 -0.011073 -0.014169
12.34639 1.05551 10.90230 -0.023719 -0.008638 0.012834
6.75623 5.63227 4.89998 -0.011156 -0.009650 0.004984
3.77872 9.66554 9.47272 -0.013042 -0.002579 0.001696
12.11240 5.04218 7.33825 0.009242 -0.001147 0.000097
9.35209 10.57680 4.67133 -0.001155 0.006940 -0.001769
3.80934 11.10637 6.71416 0.002066 -0.003747 -0.006512
12.24529 4.86650 12.12456 0.011276 0.004358 0.004242
12.60717 8.97689 10.07453 0.001813 0.005044 -0.002043
3.10391 6.24694 2.45249 -0.004581 -0.002892 -0.001379
3.33006 10.49111 0.60359 -0.001872 -0.004303 -0.003065
12.31659 11.47062 12.63910 0.000468 -0.004084 -0.004734
7.79667 1.05151 10.18730 0.003245 -0.013612 0.008362
4.82089 3.82949 7.99085 0.012993 -0.000065 0.002543
9.80966 5.74537 13.27304 -0.000333 0.002946 0.000733
6.54464 8.42947 11.38640 0.005464 0.011355 -0.006836
10.97675 2.78084 2.61051 -0.012882 0.002708 -0.004210
11.99751 11.29252 5.04482 0.002269 -0.000207 -0.004454
1.51139 1.25974 4.57870 0.004699 -0.002149 0.003957
10.40982 13.32217 10.30442 0.006461 0.006988 0.000188
2.27279 3.69777 11.00836 0.019733 -0.004876 0.006716
1.22949 1.00237 10.84493 -0.022519 0.013500 -0.001658
4.74704 4.42651 5.11451 -0.000878 -0.009424 -0.003568
8.22049 7.44224 4.89320 0.009824 0.007506 -0.004461
2.04277 8.09384 9.14740 0.012563 0.000110 -0.005785
5.94737 10.60111 9.38090 0.000479 0.017081 0.007149
6.24329 1.43976 3.14703 0.003380 0.003762 -0.010384
10.59699 5.67153 9.01657 -0.003417 -0.010965 -0.001006
13.11211 4.91075 5.21059 0.000156 -0.007124 -0.003659
8.81124 10.87418 6.93705 0.002715 -0.006842 0.000508
10.29184 9.69329 2.72021 -0.001431 -0.002833 -0.009882
1.35798 9.90857 11.91697 0.001297 -0.008572 -0.001714
1.04826 5.26721 0.48041 -0.001926 -0.001477 0.002286
5.24609 10.35603 2.40501 -0.001538 -0.004106 0.013411
5.41790 11.61847 4.53749 -0.010703 -0.003595 0.002689
2.23556 9.22650 6.19205 -0.003696 0.008069 -0.001312
2.07856 7.95181 4.06322 0.002318 0.003216 -0.000126
6.52417 11.57270 6.70377 -0.005801 0.006205 0.000906
7.54631 0.08806 7.72033 -0.009047 0.006448 0.000319
3.63532 1.73068 8.50544 0.006267 -0.002169 -0.001965
2.60810 13.15949 7.49556 -0.008641 -0.002259 -0.003315
5.41642 6.20456 9.68750 0.003099 -0.001362 -0.000980
8.97221 3.29991 11.86165 0.005800 -0.005888 0.004988
10.33415 7.69433 0.77358 0.005153 0.016263 -0.003425
12.08352 9.42851 0.84871 0.000082 0.002743 0.000858
10.21354 11.48383 11.03398 0.003061 -0.002059 -0.008498
8.46993 9.74045 10.92283 0.010240 -0.002113 -0.001278
1.24074 11.83590 0.10109 0.000755 0.001620 0.004122
1.80825 12.52908 2.41733 -0.007858 -0.003089 0.006320
11.14179 13.07201 3.24680 0.009751 -0.003677 -0.005773
10.57892 12.27963 0.97783 -0.001293 0.000794 -0.008594
1.48692 1.82132 7.61155 -0.006103 -0.004894 -0.000827
10.98785 12.22705 7.70532 -0.006372 -0.001071 -0.001759
9.86924 1.11361 11.93222 0.000468 0.005837 0.000397
9.21269 1.89486 0.69787 -0.010707 0.001275 0.003136
13.33174 2.68465 1.65149 -0.007558 -0.005272 -0.009954
0.47707 1.85575 12.89982 -0.004497 -0.002174 -0.010644
9.00362 4.07128 1.17995 -0.006871 0.002937 0.005520
7.08730 5.24703 2.23140 0.006832 -0.004334 0.002656
8.53877 4.14235 6.12569 0.007588 -0.000080 -0.002550
10.44173 2.91254 5.06509 0.008171 -0.005611 0.007668
7.28537 9.10479 7.22590 0.001456 0.000555 -0.000337
3.17121 6.14973 7.15603 -0.002243 -0.004396 -0.002153
1.13417 10.13630 9.27519 0.004389 0.012289 0.010158
13.50203 12.12470 9.92512 0.000709 0.008141 0.004358
3.58964 0.32662 11.53421 0.001789 -0.006639 -0.001235
4.76627 11.68512 11.02244 -0.001656 -0.007391 0.000600
13.30977 3.36767 11.21435 0.004423 0.000520 -0.000533
11.58263 3.42864 9.42688 0.012569 0.003129 -0.001292
1.17462 5.01082 6.91668 0.002696 -0.001612 -0.007509
2.91515 4.39198 8.56155 0.020247 -0.000468 -0.010818
11.87213 7.29193 3.71887 0.001222 -0.000384 -0.004960
9.78390 8.42030 8.21924 0.004972 -0.002113 0.002171
7.83885 10.63966 2.45644 -0.006039 0.008796 0.001034
6.41077 12.53433 1.73272 0.003791 0.001714 0.002508
7.89601 1.43393 5.00281 0.006701 -0.003744 0.001406
9.33573 13.00190 5.73399 -0.001543 -0.001273 0.001321
4.04774 2.70129 3.04942 0.004471 0.003009 -0.010729
2.86427 3.44896 0.97843 -0.003124 0.001362 0.001315
5.89835 1.53688 12.05049 -0.006350 -0.004625 -0.001701
7.10027 0.86169 0.61720 -0.003958 -0.001025 -0.000540
11.34887 6.62686 10.35067 0.007133 0.000097 0.011814
3.77477 2.86808 12.21055 -0.001593 -0.000790 0.003584
-----------------------------------------------------------------------------------
total drift: -0.016037 -0.009544 0.042983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6159368363 eV
energy without entropy= -1428.6647399800 energy(sigma->0) = -1428.63220455
d Force = 0.2870491E-03[ 0.244E-03, 0.330E-03] d Energy = 0.3027497E-03-0.157E-04
d Force =-0.6273867E+00[-0.627E+00,-0.628E+00] d Ewald =-0.6273862E+00-0.425E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000303 1 .order -0.000287 -0.000330 -0.000244
(g-gl).g = 0.189E-02 g.g = 0.178E-02 gl.gl = 0.171E-02
g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho =-0.108E-03
gamma = 1.10330
trial = 0.19908
opt step = 0.75994 (harmonic = 0.75994) maximal distance =0.00302765
next E = -1428.616265 (d E = -0.00063)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7054574E-03 (-0.5915513E-01)
number of electron 691.9999992 magnetization
augmentation part 29.5080816 magnetization
free energy = -0.142861524034E+04 energy without entropy= -0.142866407158E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.9703171E-03 (-0.1224183E-02)
number of electron 691.9999993 magnetization
augmentation part 29.5075524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9650
0.9650
free energy = -0.142861621065E+04 energy without entropy= -0.142866503941E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.6897161E-04 (-0.3140106E-04)
number of electron 691.9999993 magnetization
augmentation part 29.5076556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
0.9760 1.9924
free energy = -0.142861614168E+04 energy without entropy= -0.142866501167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1356413E-05 (-0.1593270E-04)
number of electron 691.9999993 magnetization
augmentation part 29.5077691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
2.2788 0.9180 0.9180
free energy = -0.142861614304E+04 energy without entropy= -0.142866494786E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2894158E-06 (-0.2711743E-05)
number of electron 691.9999993 magnetization
augmentation part 29.5077691 magnetization
free energy = -0.142861614333E+04 energy without entropy= -0.142866502754E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1519 2 -55.2441 3 -55.2613 4 -57.1733 5 -55.1057
6 -55.3094 7 -55.3256 8 -55.2100 9 -57.2462 10 -57.2680
11 -55.3561 12 -54.4418 13 -54.3238 14 -55.8740 15 -54.3759
16 -54.4928 17 -55.6858 18 -54.2656 19 -54.3624 20 -55.4102
21 -54.4165 22 -54.2546 23 -57.4306 24 -55.5420 25 -55.5397
26 -57.4737 27 -55.4421 28 -55.5471 29 -55.5140 30 -55.3626
31 -57.4098 32 -57.4539 33 -55.3298 34 -54.1358 35 -54.0866
36 -55.4462 37 -53.8959 38 -54.1585 39 -55.5884 40 -54.1541
41 -54.3219 42 -55.2710 43 -54.2825 44 -54.1393 45 -57.3181
46 -55.3466 47 -55.4297 48 -57.3136 49 -55.2995 50 -55.5005
51 -55.2689 52 -55.2154 53 -56.9577 54 -57.5098 55 -55.3878
56 -54.2155 57 -54.3066 58 -55.7157 59 -54.1921 60 -54.2897
61 -55.9992 62 -54.4076 63 -54.5810 64 -55.4234 65 -54.6849
66 -54.5277 67 -57.2359 68 -55.4051 69 -55.4050 70 -57.2957
71 -55.2425 72 -55.3472 73 -55.3975 74 -55.3281 75 -57.3368
76 -57.1795 77 -55.3236 78 -54.1859 79 -54.2394 80 -55.7641
81 -54.1483 82 -54.2002 83 -56.4565 84 -55.0470 85 -55.0425
86 -56.0567 87 -55.1928 88 -54.6305 89 -57.8812 90 -55.6099
91 -55.6174 92 -57.7304 93 -55.4242 94 -55.4500 95 -55.4328
96 -55.4108 97 -57.3546 98 -57.3016 99 -55.4556 100 -54.5550
101 -54.4431 102 -55.8735 103 -54.3246 104 -54.5322 105 -55.4731
106 -53.8005 107 -53.8619 108 -53.6663 109 -53.9935 110 -54.0587
111 -70.2712 112 -70.6230 113 -70.9142 114 -70.8808 115 -70.6993
116 -70.5759 117 -70.6140 118 -70.7046 119 -71.2016 120 -70.8046
121 -77.2661 122 -75.8444 123 -75.8154 124 -75.9488 125 -76.0050
126 -76.8762 127 -76.1033 128 -76.1944 129 -76.1502 130 -76.1559
131 -77.3153 132 -76.0964 133 -75.9487 134 -75.5415 135 -75.7558
136 -77.1980 137 -75.8675 138 -76.0293 139 -76.0222 140 -75.8842
141 -77.1412 142 -76.7021 143 -76.4504 144 -76.0700 145 -75.9914
146 -37.9623 147 -38.1177 148 -37.6270 149 -37.6334 150 -37.7587
151 -37.7711 152 -37.4871 153 -37.5069 154 -37.7516 155 -37.6575
156 -38.4147 157 -38.2312 158 -37.2892 159 -37.4224 160 -36.9739
161 -37.2911 162 -37.3465 163 -37.4316 164 -37.5877 165 -37.4492
166 -38.2952 167 -38.1401 168 -37.2545 169 -37.7265 170 -37.4153
171 -37.4455 172 -37.6358 173 -37.7353 174 -38.0468 175 -37.8788
176 -38.1773 177 -38.2741 178 -37.2787 179 -37.6794 180 -37.3817
181 -37.2142 182 -37.8804 183 -38.1133 184 -38.1942 185 -37.7457
186 -38.3392 187 -38.3705 188 -37.7113 189 -37.7525 190 -37.6078
191 -37.8229 192 -36.8992 193 -37.0505 194 -37.3485 195 -37.5879
196 -39.8431 197 -36.8286
E-fermi : -0.4005 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9921 2.00000
2 -22.6730 2.00000
3 -22.6621 2.00000
4 -22.6268 2.00000
5 -22.6252 2.00000
6 -22.5772 2.00000
7 -22.5641 2.00000
8 -22.5382 2.00000
9 -22.4666 2.00000
10 -22.4469 2.00000
11 -22.4082 2.00000
12 -22.4030 2.00000
13 -22.3541 2.00000
14 -22.3030 2.00000
15 -22.2242 2.00000
16 -22.1031 2.00000
17 -22.0856 2.00000
18 -21.9813 2.00000
19 -21.9353 2.00000
20 -21.8988 2.00000
21 -21.8815 2.00000
22 -21.8727 2.00000
23 -21.8039 2.00000
24 -21.7383 2.00000
25 -21.4860 2.00000
26 -20.2793 2.00000
27 -19.9527 2.00000
28 -19.8934 2.00000
29 -19.8784 2.00000
30 -19.7742 2.00000
31 -19.7371 2.00000
32 -19.7354 2.00000
33 -19.7050 2.00000
34 -19.6558 2.00000
35 -19.3823 2.00000
36 -18.1661 2.00000
37 -18.1090 2.00000
38 -17.9773 2.00000
39 -17.9374 2.00000
40 -17.7541 2.00000
41 -17.2861 2.00000
42 -17.1361 2.00000
43 -17.1170 2.00000
44 -16.9786 2.00000
45 -16.9059 2.00000
46 -16.8470 2.00000
47 -16.7678 2.00000
48 -16.6909 2.00000
49 -16.5929 2.00000
50 -16.4068 2.00000
51 -16.0242 2.00000
52 -15.9590 2.00000
53 -15.8657 2.00000
54 -15.7566 2.00000
55 -15.6240 2.00000
56 -15.3669 2.00000
57 -15.2761 2.00000
58 -15.2603 2.00000
59 -15.0747 2.00000
60 -15.0100 2.00000
61 -14.9928 2.00000
62 -14.7853 2.00000
63 -14.7549 2.00000
64 -14.7259 2.00000
65 -14.4254 2.00000
66 -14.3386 2.00000
67 -14.2973 2.00000
68 -14.2213 2.00000
69 -14.2002 2.00000
70 -14.1770 2.00000
71 -14.0869 2.00000
72 -14.0289 2.00000
73 -13.9895 2.00000
74 -13.9736 2.00000
75 -13.9304 2.00000
76 -13.8727 2.00000
77 -13.7157 2.00000
78 -13.6482 2.00000
79 -13.4945 2.00000
80 -13.3880 2.00000
81 -13.0466 2.00000
82 -12.9231 2.00000
83 -12.8876 2.00000
84 -12.7926 2.00000
85 -12.6640 2.00000
86 -12.5682 2.00000
87 -12.5563 2.00000
88 -12.5077 2.00000
89 -12.4500 2.00000
90 -12.2891 2.00000
91 -12.1756 2.00000
92 -12.0050 2.00000
93 -11.9718 2.00000
94 -11.7451 2.00000
95 -11.7085 2.00000
96 -11.6235 2.00000
97 -11.4658 2.00000
98 -11.4511 2.00000
99 -11.3262 2.00000
100 -11.2121 2.00000
101 -11.1710 2.00000
102 -11.0746 2.00000
103 -11.0449 2.00000
104 -10.9976 2.00000
105 -10.9759 2.00000
106 -10.9012 2.00000
107 -10.8386 2.00000
108 -10.6924 2.00000
109 -10.6519 2.00000
110 -10.5730 2.00000
111 -10.5497 2.00000
112 -10.5310 2.00000
113 -10.4244 2.00000
114 -10.3808 2.00000
115 -10.3387 2.00000
116 -10.2718 2.00000
117 -10.2675 2.00000
118 -10.2054 2.00000
119 -10.1862 2.00000
120 -10.1059 2.00000
121 -10.0570 2.00000
122 -10.0086 2.00000
123 -9.9224 2.00000
124 -9.8016 2.00000
125 -9.7145 2.00000
126 -9.5725 2.00000
127 -9.4731 2.00000
128 -9.4198 2.00000
129 -9.3308 2.00000
130 -9.2203 2.00000
131 -9.1763 2.00000
132 -9.1180 2.00000
133 -9.0966 2.00000
134 -9.0441 2.00000
135 -8.9523 2.00000
136 -8.8620 2.00000
137 -8.8198 2.00000
138 -8.8050 2.00000
139 -8.7906 2.00000
140 -8.7087 2.00000
141 -8.6979 2.00000
142 -8.4678 2.00000
143 -8.4042 2.00000
144 -8.3525 2.00000
145 -8.2850 2.00000
146 -8.1420 2.00000
147 -8.1069 2.00000
148 -8.0838 2.00000
149 -8.0131 2.00000
150 -7.9055 2.00000
151 -7.8634 2.00000
152 -7.8445 2.00000
153 -7.7981 2.00000
154 -7.7882 2.00000
155 -7.7131 2.00000
156 -7.6715 2.00000
157 -7.6272 2.00000
158 -7.5746 2.00000
159 -7.5276 2.00000
160 -7.4264 2.00000
161 -7.3914 2.00000
162 -7.3447 2.00000
163 -7.2982 2.00000
164 -7.2167 2.00000
165 -7.1952 2.00000
166 -7.1591 2.00000
167 -7.1419 2.00000
168 -7.1225 2.00000
169 -7.1181 2.00000
170 -7.1013 2.00000
171 -7.0559 2.00000
172 -7.0337 2.00000
173 -7.0221 2.00000
174 -7.0060 2.00000
175 -6.9642 2.00000
176 -6.9368 2.00000
177 -6.9141 2.00000
178 -6.8896 2.00000
179 -6.8552 2.00000
180 -6.8225 2.00000
181 -6.8144 2.00000
182 -6.7955 2.00000
183 -6.7485 2.00000
184 -6.7418 2.00000
185 -6.6906 2.00000
186 -6.6856 2.00000
187 -6.6598 2.00000
188 -6.6372 2.00000
189 -6.5895 2.00000
190 -6.5729 2.00000
191 -6.5241 2.00000
192 -6.4777 2.00000
193 -6.4600 2.00000
194 -6.4388 2.00000
195 -6.3986 2.00000
196 -6.3805 2.00000
197 -6.3777 2.00000
198 -6.3546 2.00000
199 -6.3352 2.00000
200 -6.2938 2.00000
201 -6.2691 2.00000
202 -6.2263 2.00000
203 -6.1963 2.00000
204 -6.1816 2.00000
205 -6.1456 2.00000
206 -6.1274 2.00000
207 -6.1057 2.00000
208 -6.0981 2.00000
209 -6.0514 2.00000
210 -6.0282 2.00000
211 -6.0049 2.00000
212 -5.9938 2.00000
213 -5.9514 2.00000
214 -5.9442 2.00000
215 -5.9195 2.00000
216 -5.9060 2.00000
217 -5.8903 2.00000
218 -5.8693 2.00000
219 -5.8519 2.00000
220 -5.8270 2.00000
221 -5.7989 2.00000
222 -5.7689 2.00000
223 -5.7567 2.00000
224 -5.7140 2.00000
225 -5.6930 2.00000
226 -5.6829 2.00000
227 -5.6391 2.00000
228 -5.6187 2.00000
229 -5.5779 2.00000
230 -5.5509 2.00000
231 -5.5323 2.00000
232 -5.5195 2.00000
233 -5.5160 2.00000
234 -5.4601 2.00000
235 -5.4513 2.00000
236 -5.4008 2.00000
237 -5.3796 2.00000
238 -5.3579 2.00000
239 -5.3295 2.00000
240 -5.3094 2.00000
241 -5.2857 2.00000
242 -5.2574 2.00000
243 -5.2402 2.00000
244 -5.2067 2.00000
245 -5.1904 2.00000
246 -5.1782 2.00000
247 -5.1198 2.00000
248 -5.1025 2.00000
249 -5.0930 2.00000
250 -5.0766 2.00000
251 -5.0572 2.00000
252 -5.0118 2.00000
253 -4.9807 2.00000
254 -4.9663 2.00000
255 -4.9408 2.00000
256 -4.9201 2.00000
257 -4.8521 2.00000
258 -4.8421 2.00000
259 -4.8188 2.00000
260 -4.7843 2.00000
261 -4.7690 2.00000
262 -4.7392 2.00000
263 -4.6940 2.00000
264 -4.6430 2.00000
265 -4.6301 2.00000
266 -4.5633 2.00000
267 -4.4922 2.00000
268 -4.3998 2.00000
269 -4.3424 2.00000
270 -4.3168 2.00000
271 -4.2948 2.00000
272 -4.1476 2.00000
273 -4.1440 2.00000
274 -4.1114 2.00000
275 -4.0810 2.00000
276 -3.9937 2.00000
277 -3.9920 2.00000
278 -3.8713 2.00000
279 -3.8148 2.00000
280 -3.7122 2.00000
281 -3.6078 2.00000
282 -3.5664 2.00000
283 -3.4519 2.00000
284 -3.4453 2.00000
285 -3.4248 2.00000
286 -3.4080 2.00000
287 -3.2734 2.00000
288 -3.1381 2.00000
289 -3.0642 2.00000
290 -2.9880 2.00000
291 -2.9349 2.00000
292 -2.9085 2.00000
293 -2.8753 2.00000
294 -2.8703 2.00000
295 -2.8497 2.00000
296 -2.8140 2.00000
297 -2.7841 2.00000
298 -2.7571 2.00000
299 -2.7446 2.00000
300 -2.6833 2.00000
301 -2.6390 2.00000
302 -2.6297 2.00000
303 -2.6014 2.00000
304 -2.5639 2.00000
305 -2.5174 2.00000
306 -2.4951 2.00000
307 -2.4756 2.00000
308 -2.3933 2.00000
309 -2.3797 2.00000
310 -2.3750 2.00000
311 -2.3583 2.00000
312 -2.3215 2.00000
313 -2.3032 2.00000
314 -2.2938 2.00000
315 -2.2387 2.00000
316 -2.2234 2.00000
317 -2.1899 2.00000
318 -2.0794 2.00000
319 -1.9921 2.00000
320 -1.9396 2.00000
321 -1.8954 2.00000
322 -1.8637 2.00000
323 -1.8505 2.00000
324 -1.8191 2.00000
325 -1.8073 2.00000
326 -1.7944 2.00000
327 -1.7784 2.00000
328 -1.7469 2.00000
329 -1.6897 2.00000
330 -1.6483 2.00000
331 -1.6418 2.00000
332 -1.5638 2.00000
333 -1.5543 2.00000
334 -1.5087 2.00000
335 -1.4992 2.00000
336 -1.4703 2.00000
337 -1.4569 2.00000
338 -1.4137 2.00000
339 -1.3905 2.00000
340 -1.3170 2.00000
341 -1.2106 2.00000
342 -0.8975 2.00248
343 -0.7257 2.04376
344 -0.6523 2.07058
345 -0.5590 1.97615
346 -0.5370 1.90703
347 0.4851 -0.00000
348 0.5850 -0.00000
349 0.7833 -0.00000
350 0.8411 -0.00000
351 1.0190 -0.00000
352 1.1468 -0.00000
353 1.6030 -0.00000
354 1.6208 -0.00000
355 1.7692 -0.00000
356 1.7935 -0.00000
357 1.8427 -0.00000
358 1.9087 -0.00000
359 1.9254 -0.00000
360 2.1118 -0.00000
361 2.1731 -0.00000
362 2.6807 -0.00000
363 2.9168 -0.00000
364 3.0145 -0.00000
365 3.0251 -0.00000
366 3.0795 -0.00000
367 3.1680 -0.00000
368 3.1918 -0.00000
369 3.2248 -0.00000
370 3.3026 -0.00000
371 3.3145 -0.00000
372 3.3560 -0.00000
373 3.3809 -0.00000
374 3.4768 -0.00000
375 3.5464 -0.00000
376 3.5485 -0.00000
377 3.5870 -0.00000
378 3.6109 -0.00000
379 3.6873 -0.00000
380 3.7765 -0.00000
381 3.8149 -0.00000
382 3.9908 -0.00000
383 4.0712 -0.00000
384 4.1678 -0.00000
385 4.3940 -0.00000
386 4.5652 -0.00000
387 4.6022 -0.00000
388 4.6299 -0.00000
389 4.6553 -0.00000
390 4.6715 -0.00000
391 4.7237 -0.00000
392 4.7614 -0.00000
393 4.7999 -0.00000
394 4.8215 -0.00000
395 4.8677 -0.00000
396 4.9363 0.00000
397 4.9566 0.00000
398 4.9824 0.00000
399 5.0063 0.00000
400 5.0267 0.00000
401 5.0400 0.00000
402 5.0884 0.00000
403 5.1047 0.00000
404 5.1356 0.00000
405 5.2189 0.00000
406 5.2434 0.00000
407 5.3642 0.00000
408 5.4116 0.00000
409 5.4602 0.00000
410 5.5275 0.00000
411 5.6006 0.00000
412 5.6613 0.00000
413 5.7014 0.00000
414 5.7986 0.00000
415 5.8733 0.00000
416 5.9391 0.00000
417 5.9832 0.00000
418 6.0798 0.00000
419 6.1445 0.00000
420 6.1698 0.00000
421 6.2102 0.00000
422 6.2745 0.00000
423 6.3241 0.00000
424 6.3571 0.00000
425 6.3628 0.00000
426 6.4292 0.00000
427 6.5102 0.00000
428 6.5609 0.00000
429 6.5904 0.00000
430 6.6692 0.00000
431 6.7019 0.00000
432 6.7161 0.00000
433 6.7288 0.00000
434 6.7771 0.00000
435 6.7901 0.00000
436 6.8503 0.00000
437 6.8792 0.00000
438 6.9148 0.00000
439 6.9338 0.00000
440 6.9953 0.00000
441 6.9998 0.00000
442 7.0309 0.00000
443 7.0774 0.00000
444 7.1327 0.00000
445 7.1424 0.00000
446 7.1751 0.00000
447 7.1922 0.00000
448 7.2227 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.452 -0.032 -0.315 -0.105 -0.003 -0.070
-4.356 2.232 0.286 0.053 0.241 0.067 0.003 0.046
-0.452 0.286 1.885 -0.201 0.247 0.204 -0.039 0.035
-0.032 0.053 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.315 0.241 0.247 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3726.44704 114.38757 -2962.64270 -195.89679 2264.49573 1121.58066
Hartree 6054.11409 9694.59909 6535.75072 -316.98078 1156.21010 206.64257
E(xc) -2772.35818 -2774.44302 -2772.14632 0.97843 5.80338 4.90567
Local -10956.20644-18532.89127-12261.66064 539.46389 -3349.04382 -1248.63143
n-local -1260.06906 -1258.57969 -1257.77061 -8.16708 0.02411 -5.23956
augment 137.08824 139.37057 140.81403 -0.36691 2.26227 0.25462
Kinetic 11608.04661 11705.36382 11662.53124 -16.83133 -81.15828 -75.15180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0173945 -16.3785476 -19.3098906 2.1994254 -1.4065114 4.3607363
in kB -13.0550273 -10.6818291 -12.5936045 1.4344304 -0.9173044 2.8440031
external PRESSURE = -12.1101536 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.129E+02 -.774E+02 0.527E+02 0.140E+02 0.797E+02 -.354E+01 -.113E+01 -.225E+01 -.132E-02 -.654E-03 -.436E-04
-.561E+02 0.709E+02 -.961E+02 0.566E+02 -.716E+02 0.966E+02 -.512E+00 0.657E+00 -.583E+00 -.102E-02 -.674E-03 0.281E-03
-.526E+02 -.250E+02 -.186E+02 0.532E+02 0.261E+02 0.184E+02 -.604E+00 -.105E+01 0.220E+00 -.193E-03 -.473E-03 -.134E-03
-.301E+02 -.354E+01 -.405E+01 0.337E+02 0.439E+01 0.666E+01 -.355E+01 -.845E+00 -.263E+01 -.939E-03 -.508E-03 -.162E-03
-.552E+02 -.758E+02 -.413E+01 0.554E+02 0.792E+02 0.246E+01 -.161E+00 -.337E+01 0.167E+01 -.367E-03 0.369E-03 -.546E-03
-.604E+02 -.767E+01 0.308E+01 0.599E+02 0.816E+01 -.423E+01 0.523E+00 -.486E+00 0.114E+01 -.385E-03 0.493E-04 0.363E-03
-.404E+02 0.110E+03 -.428E+02 0.400E+02 -.111E+03 0.426E+02 0.452E+00 0.108E+01 0.279E+00 -.121E-02 -.323E-03 0.101E-02
-.359E+02 0.150E+03 -.124E+03 0.356E+02 -.152E+03 0.126E+03 0.258E+00 0.292E+01 -.119E+01 -.144E-02 -.181E-03 0.981E-03
-.101E+02 0.705E+02 0.275E+02 0.754E+01 -.713E+02 -.310E+02 0.251E+01 0.812E+00 0.347E+01 -.121E-02 -.625E-04 0.116E-02
-.452E+02 0.229E+02 0.231E+02 0.423E+02 -.249E+02 -.260E+02 0.288E+01 0.194E+01 0.287E+01 -.852E-03 -.202E-03 0.523E-03
-.336E+02 0.229E+02 0.809E+01 0.349E+02 -.204E+02 -.253E+01 -.132E+01 -.251E+01 -.555E+01 -.102E-02 -.213E-03 -.126E-02
-.982E+02 -.434E+02 0.117E+03 0.998E+02 0.440E+02 -.118E+03 -.152E+01 -.669E+00 0.129E+01 -.557E-03 -.402E-03 -.205E-03
-.621E+02 -.900E+02 0.927E+02 0.640E+02 0.914E+02 -.933E+02 -.196E+01 -.145E+01 0.608E+00 -.885E-03 -.476E-03 -.453E-03
0.354E+02 -.364E+01 0.102E+03 -.355E+02 0.403E+00 -.108E+03 0.123E+00 0.324E+01 0.674E+01 -.169E-02 -.177E-03 -.158E-02
0.147E+03 0.606E+02 -.544E+01 -.149E+03 -.612E+02 0.650E+01 0.135E+01 0.603E+00 -.105E+01 -.215E-02 0.109E-02 -.447E-03
0.129E+03 0.996E+02 0.403E+01 -.131E+03 -.100E+03 -.402E+01 0.146E+01 0.904E+00 -.219E-01 -.164E-02 0.934E-03 -.694E-03
-.136E+02 -.727E+02 0.713E+02 0.173E+02 0.792E+02 -.696E+02 -.363E+01 -.655E+01 -.171E+01 -.503E-03 0.105E-02 -.602E-04
-.104E+03 0.993E+01 0.629E+02 0.106E+03 -.115E+02 -.632E+02 -.196E+01 0.164E+01 0.281E+00 0.846E-03 -.440E-03 0.606E-03
-.140E+03 -.166E+02 0.231E+02 0.143E+03 0.162E+02 -.234E+02 -.225E+01 0.416E+00 0.327E+00 0.154E-02 -.700E-03 0.106E-02
-.260E+02 -.211E+01 0.362E+02 0.235E+02 -.325E+01 -.394E+02 0.254E+01 0.535E+01 0.315E+01 -.420E-03 0.560E-03 0.108E-02
0.629E+02 -.840E+02 0.122E+02 -.643E+02 0.848E+02 -.115E+02 0.145E+01 -.840E+00 -.730E+00 -.226E-02 0.956E-03 0.528E-03
0.920E+02 -.606E+02 0.643E+02 -.940E+02 0.606E+02 -.643E+02 0.199E+01 -.574E-01 0.572E-01 -.212E-02 0.133E-02 0.151E-03
-.343E+02 -.160E+02 -.265E+02 0.352E+02 0.195E+02 0.288E+02 -.927E+00 -.354E+01 -.234E+01 0.103E-02 0.414E-03 0.176E-02
-.424E+02 0.291E+02 -.473E+02 0.434E+02 -.291E+02 0.482E+02 -.954E+00 -.402E-01 -.925E+00 0.115E-02 0.877E-03 0.923E-03
0.353E+02 -.470E+02 -.115E+02 -.358E+02 0.481E+02 0.119E+02 0.470E+00 -.110E+01 -.332E+00 0.173E-02 0.735E-03 -.218E-03
-.289E+02 -.315E+02 -.230E+02 0.305E+02 0.345E+02 0.259E+02 -.157E+01 -.297E+01 -.295E+01 0.851E-03 0.105E-02 0.299E-03
0.107E+03 -.651E+02 -.266E+01 -.109E+03 0.668E+02 0.137E+01 0.231E+01 -.180E+01 0.128E+01 0.250E-02 0.386E-03 -.143E-02
0.991E+02 -.194E+02 -.290E+02 -.100E+03 0.194E+02 0.283E+02 0.893E+00 0.120E-01 0.759E+00 0.269E-02 0.435E-03 -.177E-02
0.297E+02 0.531E+02 -.663E+02 -.293E+02 -.543E+02 0.662E+02 -.383E+00 0.126E+01 0.107E+00 0.175E-02 0.186E-03 -.779E-03
-.470E+02 0.838E+02 -.780E+02 0.495E+02 -.860E+02 0.796E+02 -.247E+01 0.216E+01 -.167E+01 0.802E-03 -.671E-04 0.609E-04
0.833E+02 0.261E+02 -.414E+02 -.854E+02 -.291E+02 0.390E+02 0.205E+01 0.298E+01 0.247E+01 0.123E-02 0.526E-03 -.158E-02
0.662E+02 0.170E+02 -.500E+02 -.675E+02 -.207E+02 0.483E+02 0.129E+01 0.373E+01 0.172E+01 0.330E-02 0.138E-03 -.258E-02
0.792E+02 -.562E+02 -.588E+02 -.750E+02 0.617E+02 0.596E+02 -.419E+01 -.548E+01 -.869E+00 0.229E-02 -.103E-02 -.216E-02
0.274E+02 0.595E+02 -.143E+03 -.270E+02 -.609E+02 0.145E+03 -.409E+00 0.132E+01 -.253E+01 0.187E-02 0.623E-03 -.892E-03
-.397E+02 0.546E+02 -.126E+03 0.408E+02 -.551E+02 0.128E+03 -.107E+01 0.480E+00 -.148E+01 0.147E-02 0.132E-02 -.131E-02
0.709E+02 0.123E+02 -.311E+01 -.764E+02 -.170E+02 0.287E+01 0.541E+01 0.469E+01 0.249E+00 0.356E-02 0.145E-02 -.156E-02
0.116E+03 -.867E+02 0.779E+02 -.117E+03 0.893E+02 -.801E+02 0.618E+00 -.260E+01 0.216E+01 0.490E-02 -.946E-03 -.228E-02
0.135E+03 -.807E+02 0.662E+02 -.136E+03 0.816E+02 -.683E+02 0.105E+01 -.962E+00 0.206E+01 0.426E-02 -.194E-02 -.284E-02
-.420E+02 -.901E+01 -.552E+02 0.437E+02 0.112E+02 0.616E+02 -.169E+01 -.222E+01 -.640E+01 -.545E-03 -.143E-02 -.374E-02
-.163E+03 0.303E+01 0.273E+01 0.165E+03 -.366E+01 -.387E+01 -.202E+01 0.642E+00 0.116E+01 -.178E-02 -.161E-02 -.645E-03
-.189E+03 -.179E+02 -.243E+02 0.191E+03 0.175E+02 0.245E+02 -.219E+01 0.392E+00 -.124E+00 -.184E-02 -.177E-02 -.356E-04
-.767E+02 -.300E+02 0.200E+02 0.760E+02 0.291E+02 -.265E+02 0.701E+00 0.976E+00 0.650E+01 -.316E-03 -.503E-03 0.224E-03
0.807E+02 -.512E+02 -.400E+02 -.821E+02 0.517E+02 0.407E+02 0.142E+01 -.496E+00 -.664E+00 0.147E-02 0.738E-03 -.407E-03
0.130E+03 -.104E+02 -.152E+02 -.132E+03 0.107E+02 0.149E+02 0.213E+01 -.257E+00 0.311E+00 0.162E-02 0.363E-03 -.203E-02
-.295E+02 -.791E+01 -.351E+02 0.293E+02 0.989E+01 0.390E+02 0.225E+00 -.198E+01 -.389E+01 -.434E-03 -.219E-03 0.979E-03
0.483E+02 0.301E+02 0.864E+01 -.491E+02 -.304E+02 -.767E+01 0.842E+00 0.309E+00 -.997E+00 -.812E-03 -.694E-03 0.112E-02
-.522E+02 -.604E+02 0.582E+02 0.528E+02 0.613E+02 -.577E+02 -.628E+00 -.953E+00 -.467E+00 -.651E-03 -.134E-02 0.502E-03
-.403E+02 -.481E+02 0.126E+02 0.396E+02 0.488E+02 -.849E+01 0.745E+00 -.691E+00 -.410E+01 -.229E-03 -.110E-02 0.103E-02
-.103E+03 -.785E+02 0.989E+02 0.105E+03 0.803E+02 -.990E+02 -.244E+01 -.184E+01 0.125E+00 -.933E-03 -.781E-03 0.551E-03
-.193E+02 -.180E+02 0.920E+02 0.201E+02 0.180E+02 -.926E+02 -.771E+00 0.700E-01 0.620E+00 -.239E-02 -.718E-03 -.278E-03
0.114E+03 0.445E+02 0.797E+02 -.115E+03 -.452E+02 -.800E+02 0.906E+00 0.691E+00 0.311E+00 -.111E-02 0.207E-03 0.978E-04
0.139E+03 0.830E+02 0.270E+02 -.141E+03 -.852E+02 -.267E+02 0.258E+01 0.224E+01 -.257E+00 0.560E-04 0.119E-03 0.616E-03
0.746E+02 0.288E+02 0.626E+02 -.734E+02 -.300E+02 -.661E+02 -.122E+01 0.116E+01 0.360E+01 0.384E-03 0.295E-03 0.162E-03
-.179E+02 -.452E+02 0.117E+02 0.169E+02 0.486E+02 -.163E+02 0.987E+00 -.339E+01 0.451E+01 -.381E-02 -.773E-03 -.117E-02
0.370E+02 -.162E+02 -.693E+02 -.387E+02 0.180E+02 0.750E+02 0.171E+01 -.175E+01 -.572E+01 -.159E-02 -.110E-02 -.164E-02
0.161E+03 0.214E+02 0.495E+01 -.163E+03 -.221E+02 -.645E+01 0.241E+01 0.747E+00 0.156E+01 0.303E-02 0.389E-03 -.209E-02
0.157E+03 0.160E+02 -.276E+02 -.159E+03 -.166E+02 0.273E+02 0.152E+01 0.615E+00 0.254E+00 0.234E-02 0.139E-02 -.760E-03
-.152E+02 -.377E+02 -.257E+02 0.170E+02 0.359E+02 0.184E+02 -.177E+01 0.180E+01 0.727E+01 0.153E-03 0.268E-03 -.138E-02
-.151E+03 -.861E+02 -.125E+03 0.153E+03 0.868E+02 0.126E+03 -.170E+01 -.709E+00 -.889E+00 -.248E-02 0.257E-04 0.231E-03
-.145E+03 -.394E+02 -.998E+02 0.147E+03 0.391E+02 0.100E+03 -.227E+01 0.278E+00 -.340E+00 -.302E-02 -.144E-02 -.186E-02
0.283E+01 -.252E+02 -.153E+02 -.885E+01 0.287E+02 0.177E+02 0.602E+01 -.344E+01 -.244E+01 0.342E-03 0.113E-02 -.362E-03
0.373E+02 -.372E+02 0.105E+03 -.378E+02 0.378E+02 -.107E+03 0.474E+00 -.549E+00 0.262E+01 0.153E-02 0.700E-03 -.702E-03
0.973E+02 -.623E+02 0.128E+03 -.982E+02 0.632E+02 -.129E+03 0.884E+00 -.922E+00 0.110E+01 0.100E-02 0.137E-02 -.112E-02
0.307E+02 0.407E+02 0.479E+02 -.270E+02 -.445E+02 -.510E+02 -.365E+01 0.388E+01 0.303E+01 0.138E-03 0.167E-02 0.254E-03
-.173E+02 0.506E+02 -.115E+03 0.173E+02 -.504E+02 0.116E+03 0.201E-01 -.192E+00 -.941E+00 0.133E-02 0.148E-02 0.803E-03
-.762E+02 0.542E+02 -.952E+02 0.772E+02 -.550E+02 0.963E+02 -.981E+00 0.784E+00 -.114E+01 0.188E-02 0.826E-03 -.698E-03
0.562E+02 -.145E+01 0.405E+02 -.579E+02 0.415E+01 -.377E+02 0.167E+01 -.270E+01 -.281E+01 -.242E-03 0.402E-03 -.288E-03
0.830E+02 0.513E+02 0.436E+02 -.841E+02 -.519E+02 -.432E+02 0.112E+01 0.554E+00 -.403E+00 -.115E-02 -.338E-03 -.710E-03
-.298E+02 -.229E+02 0.199E+02 0.300E+02 0.239E+02 -.193E+02 -.154E+00 -.959E+00 -.661E+00 -.803E-03 -.615E-03 -.704E-03
0.394E+02 -.102E+02 0.206E+02 -.418E+02 0.120E+02 -.175E+02 0.245E+01 -.176E+01 -.306E+01 -.696E-03 -.117E-02 -.284E-03
-.117E+03 -.446E+02 -.454E+01 0.119E+03 0.467E+02 0.446E+01 -.266E+01 -.214E+01 0.524E-01 -.356E-03 -.173E-04 0.405E-03
-.790E+02 0.193E+02 -.191E+02 0.800E+02 -.190E+02 0.188E+02 -.109E+01 -.248E+00 0.360E+00 -.769E-04 -.122E-02 -.956E-03
0.583E+02 0.929E+02 0.279E+00 -.589E+02 -.937E+02 -.103E+01 0.571E+00 0.768E+00 0.730E+00 -.120E-02 -.480E-03 -.234E-03
0.139E+03 0.971E+02 0.389E+02 -.142E+03 -.989E+02 -.391E+02 0.239E+01 0.178E+01 0.203E+00 -.623E-03 -.307E-03 -.629E-03
-.748E+01 0.757E+02 0.305E+01 0.995E+01 -.779E+02 -.573E+01 -.247E+01 0.225E+01 0.270E+01 -.202E-02 -.513E-03 -.516E-03
-.527E+02 0.451E+02 -.440E+02 0.539E+02 -.480E+02 0.411E+02 -.120E+01 0.290E+01 0.293E+01 -.702E-03 -.883E-03 -.122E-02
-.185E+02 0.133E+01 -.749E+02 0.155E+02 0.398E+01 0.770E+02 0.300E+01 -.532E+01 -.211E+01 -.235E-02 -.506E-03 0.172E-03
0.770E+02 0.657E+02 0.535E+02 -.788E+02 -.674E+02 -.550E+02 0.176E+01 0.164E+01 0.148E+01 -.322E-02 -.688E-04 -.764E-03
0.718E+02 0.627E+02 0.148E+02 -.739E+02 -.635E+02 -.152E+02 0.207E+01 0.824E+00 0.323E+00 -.269E-02 -.155E-02 -.950E-03
-.746E+02 0.337E+02 -.643E+02 0.779E+02 -.403E+02 0.630E+02 -.329E+01 0.657E+01 0.136E+01 -.196E-02 -.213E-02 -.562E-03
-.144E+03 -.660E+02 -.145E+03 0.146E+03 0.672E+02 0.145E+03 -.170E+01 -.119E+01 -.877E+00 -.164E-02 -.751E-03 0.326E-03
-.154E+03 -.240E+02 -.147E+03 0.157E+03 0.241E+02 0.149E+03 -.256E+01 -.122E+00 -.147E+01 -.137E-02 -.871E-03 0.480E-03
-.472E+02 -.560E+02 0.329E+02 0.442E+02 0.559E+02 -.368E+02 0.298E+01 0.797E-01 0.388E+01 -.171E-03 -.270E-02 -.320E-02
0.619E+00 -.716E+02 -.464E+02 0.770E-01 0.728E+02 0.484E+02 -.696E+00 -.122E+01 -.198E+01 -.708E-03 -.101E-02 -.213E-02
0.118E+03 0.179E+01 0.133E+02 -.120E+03 -.289E+01 -.126E+02 0.198E+01 0.111E+01 -.767E+00 -.726E-04 -.980E-03 -.368E-03
-.212E+02 0.853E+01 0.830E+02 0.248E+02 -.120E+02 -.794E+02 -.370E+01 0.347E+01 -.360E+01 0.780E-03 -.621E-03 -.111E-02
-.842E+02 -.706E+02 0.157E+03 0.858E+02 0.712E+02 -.158E+03 -.160E+01 -.603E+00 0.143E+01 0.319E-03 -.238E-02 -.555E-03
-.135E+03 -.560E+02 0.697E+02 0.138E+03 0.559E+02 -.699E+02 -.314E+01 0.167E+00 0.138E+00 -.156E-02 -.252E-02 -.258E-02
0.407E+02 -.233E+02 0.556E+02 -.413E+02 0.277E+02 -.581E+02 0.579E+00 -.440E+01 0.251E+01 -.211E-03 0.134E-03 0.102E-02
0.972E+01 -.261E+02 -.194E+02 -.104E+02 0.277E+02 0.193E+02 0.702E+00 -.151E+01 0.512E-01 -.266E-04 0.555E-03 0.102E-02
-.761E+02 0.752E+01 0.111E+03 0.761E+02 -.663E+01 -.112E+03 -.681E-01 -.882E+00 0.140E+01 -.414E-03 -.144E-04 0.158E-03
-.157E+02 -.256E+02 0.962E+02 0.134E+02 0.296E+02 -.978E+02 0.233E+01 -.401E+01 0.157E+01 -.833E-03 -.847E-03 0.588E-03
-.132E+03 0.541E+02 0.166E+03 0.132E+03 -.547E+02 -.169E+03 -.879E+00 0.590E+00 0.297E+01 -.333E-03 0.386E-04 0.230E-04
-.104E+03 0.532E+02 0.797E+02 0.105E+03 -.540E+02 -.804E+02 -.522E+00 0.734E+00 0.714E+00 0.660E-03 -.436E-04 0.655E-03
-.444E+02 -.357E+01 -.804E+02 0.446E+02 0.324E+01 0.812E+02 -.195E+00 0.304E+00 -.827E+00 0.755E-03 0.103E-02 0.111E-02
0.243E+02 -.376E+02 -.135E+03 -.260E+02 0.385E+02 0.138E+03 0.162E+01 -.877E+00 -.267E+01 0.810E-03 0.690E-03 0.143E-02
-.178E+02 0.202E+02 -.455E+02 0.201E+02 -.238E+02 0.466E+02 -.225E+01 0.360E+01 -.112E+01 0.726E-03 -.366E-03 0.176E-02
-.275E+02 0.708E+02 0.367E+02 0.300E+02 -.738E+02 -.344E+02 -.252E+01 0.304E+01 -.235E+01 0.854E-03 -.117E-02 0.897E-03
0.402E+02 -.338E+02 0.620E+02 -.433E+02 0.387E+02 -.643E+02 0.314E+01 -.490E+01 0.234E+01 0.175E-02 -.209E-02 0.208E-02
0.658E+02 0.831E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.602E+00 0.163E+01 0.112E+01 0.533E-03 -.304E-02 -.978E-03
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.987E+00 0.852E+00 0.173E+01 0.137E-02 -.315E-02 -.164E-02
0.180E+02 0.144E+02 0.308E+02 -.137E+02 -.199E+02 -.294E+02 -.431E+01 0.552E+01 -.134E+01 0.403E-02 -.209E-02 0.472E-03
-.946E+01 -.110E+03 -.659E+02 0.976E+01 0.112E+03 0.671E+02 -.303E+00 -.191E+01 -.127E+01 0.410E-02 0.243E-03 0.321E-02
-.455E+02 -.961E+02 -.717E+02 0.464E+02 0.968E+02 0.730E+02 -.911E+00 -.696E+00 -.135E+01 0.278E-02 0.337E-03 0.336E-02
0.633E+02 -.345E+01 0.328E+02 -.674E+02 0.537E+01 -.393E+02 0.408E+01 -.191E+01 0.647E+01 -.995E-03 0.254E-02 -.271E-02
0.113E+03 -.480E+02 -.868E+02 -.115E+03 0.489E+02 0.887E+02 0.187E+01 -.995E+00 -.192E+01 -.324E-02 0.464E-02 0.689E-03
0.109E+03 -.739E+02 -.419E+02 -.110E+03 0.746E+02 0.416E+02 0.973E+00 -.686E+00 0.331E+00 -.259E-02 0.266E-02 0.123E-02
0.464E+02 -.439E+02 0.303E+02 -.476E+02 0.447E+02 -.320E+02 0.129E+01 -.843E+00 0.177E+01 -.172E-02 0.733E-04 -.919E-03
-.268E+02 0.446E+02 0.590E+02 0.265E+02 -.443E+02 -.601E+02 0.322E+00 -.214E+00 0.111E+01 0.114E-02 -.216E-02 -.219E-02
-.612E+02 0.714E+02 0.544E+02 0.622E+02 -.719E+02 -.557E+02 -.106E+01 0.456E+00 0.125E+01 0.169E-02 -.112E-02 -.410E-02
0.109E+03 0.547E+01 0.623E+02 -.114E+03 -.523E+01 -.637E+02 0.510E+01 -.235E+00 0.141E+01 -.134E-02 -.177E-02 0.970E-03
-.131E+03 0.356E+02 -.778E+01 0.139E+03 -.368E+02 0.669E+01 -.831E+01 0.117E+01 0.108E+01 -.105E-02 -.500E-03 0.343E-03
-.408E+02 0.386E+02 0.491E+02 0.426E+02 -.402E+02 -.521E+02 -.176E+01 0.161E+01 0.302E+01 -.408E-03 0.100E-02 0.143E-02
0.833E+02 -.723E+02 -.120E+03 -.844E+02 0.748E+02 0.125E+03 0.109E+01 -.248E+01 -.472E+01 0.265E-02 -.774E-03 -.331E-02
-.967E+02 -.141E+02 0.727E+02 0.100E+03 0.130E+02 -.751E+02 -.355E+01 0.107E+01 0.233E+01 -.420E-03 -.154E-02 -.414E-03
0.707E+02 0.887E+00 -.744E+02 -.692E+02 -.230E+01 0.763E+02 -.158E+01 0.140E+01 -.199E+01 -.314E-02 -.574E-03 0.158E-02
0.314E+02 0.619E+02 0.117E+03 -.332E+02 -.636E+02 -.121E+03 0.173E+01 0.168E+01 0.360E+01 -.140E-02 0.584E-03 0.315E-04
-.623E+00 0.222E+02 -.136E+03 0.101E+01 -.227E+02 0.141E+03 -.384E+00 0.508E+00 -.543E+01 -.379E-02 -.152E-02 -.401E-03
0.976E+01 0.889E+02 0.825E+02 -.127E+02 -.957E+02 -.848E+02 0.290E+01 0.676E+01 0.228E+01 -.757E-04 -.107E-02 -.872E-04
0.655E+02 -.286E+02 0.682E+02 -.666E+02 0.292E+02 -.700E+02 0.110E+01 -.598E+00 0.178E+01 0.772E-03 -.227E-02 0.347E-02
0.133E+03 0.911E+01 0.200E+02 -.158E+03 -.243E+02 0.101E+02 0.246E+02 0.152E+02 -.301E+02 -.239E-02 0.864E-03 -.228E-02
0.641E+02 0.174E+03 -.168E+03 -.839E+02 -.224E+03 0.181E+03 0.197E+02 0.498E+02 -.124E+02 0.289E-03 0.156E-02 -.917E-03
0.701E+02 -.186E+03 0.238E+03 -.804E+02 0.227E+03 -.273E+03 0.103E+02 -.412E+02 0.351E+02 -.179E-02 0.246E-02 -.422E-02
-.270E+02 0.286E+03 -.142E+03 0.359E+02 -.329E+03 0.176E+03 -.890E+01 0.432E+02 -.347E+02 -.505E-02 0.311E-02 0.241E-02
-.169E+03 -.277E+03 0.225E+02 0.183E+03 0.331E+03 -.298E+02 -.139E+02 -.534E+02 0.734E+01 -.280E-02 -.471E-03 0.105E-02
-.646E+02 -.242E+02 0.106E+03 0.847E+02 0.365E+02 -.143E+03 -.201E+02 -.123E+02 0.375E+02 0.390E-03 -.279E-03 -.944E-04
-.106E+03 0.248E+03 -.119E+03 0.134E+03 -.295E+03 0.135E+03 -.276E+02 0.473E+02 -.159E+02 0.291E-03 -.732E-03 0.389E-02
0.159E+03 -.644E+02 0.175E+03 -.197E+03 0.810E+02 -.211E+03 0.382E+02 -.166E+02 0.361E+02 0.169E-02 0.917E-03 -.184E-02
-.116E+03 0.831E+02 -.250E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 0.264E-02 0.761E-03 -.170E-02
0.181E+03 -.205E+03 -.974E+02 -.214E+03 0.249E+03 0.879E+02 0.326E+02 -.442E+02 0.952E+01 0.693E-02 0.213E-02 -.994E-02
-.156E+03 -.248E+02 -.143E+03 0.187E+03 0.172E+02 0.171E+03 -.311E+02 0.769E+01 -.280E+02 0.698E-03 -.863E-03 -.363E-02
-.200E+02 0.215E+03 0.115E+02 -.705E+01 -.261E+03 -.217E+02 0.271E+02 0.458E+02 0.102E+02 -.247E-03 0.299E-02 0.837E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.345E+02 0.227E+02 0.171E-02 -.386E-02 0.202E-02
0.347E+03 0.131E+03 0.852E+01 -.397E+03 -.151E+03 0.119E+01 0.501E+02 0.200E+02 -.971E+01 0.519E-02 0.885E-03 -.818E-03
-.255E+03 -.985E+02 -.263E+03 0.286E+03 0.102E+03 0.303E+03 -.318E+02 -.333E+01 -.407E+02 0.386E-02 -.109E-01 -.324E-02
-.212E+03 -.566E+02 -.195E+03 0.233E+03 0.828E+02 0.220E+03 -.210E+02 -.261E+02 -.250E+02 -.344E-02 -.144E-02 -.121E-02
0.241E+03 0.233E+03 0.156E+03 -.275E+03 -.277E+03 -.169E+03 0.335E+02 0.444E+02 0.131E+02 -.524E-04 0.166E-02 0.250E-02
-.112E+03 -.665E+02 0.193E+03 0.157E+03 0.918E+02 -.212E+03 -.442E+02 -.253E+02 0.196E+02 0.371E-02 -.302E-03 0.516E-03
0.218E+03 0.160E+03 0.155E+02 -.268E+03 -.179E+03 -.621E+01 0.506E+02 0.187E+02 -.931E+01 0.821E-03 0.240E-02 -.143E-02
-.283E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.156E+02 0.138E-02 0.558E-02 -.328E-02
0.112E+03 -.969E+02 -.950E+02 -.120E+03 0.125E+03 0.128E+03 0.818E+01 -.277E+02 -.330E+02 0.332E-02 0.501E-02 0.314E-03
0.219E+03 0.546E+02 -.135E+03 -.245E+03 -.650E+02 0.180E+03 0.254E+02 0.104E+02 -.454E+02 0.546E-03 0.103E-02 0.184E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.140E-02 -.354E-02 -.126E-02
0.890E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.269E+02 -.411E+02 0.760E-03 -.439E-02 -.231E-03
-.124E+02 0.815E+02 0.275E+03 0.196E+02 -.808E+02 -.331E+03 -.721E+01 -.683E+00 0.558E+02 0.105E-02 -.178E-02 -.245E-02
-.107E+02 -.423E+02 0.239E+01 0.109E+02 0.479E+02 -.467E+01 -.220E+00 -.554E+01 0.228E+01 -.339E-03 0.356E-03 -.142E-03
-.431E+01 0.566E+02 -.477E+02 0.378E+01 -.619E+02 0.502E+02 0.528E+00 0.534E+01 -.247E+01 -.288E-03 0.253E-03 0.228E-04
-.425E+02 -.143E+02 0.545E+02 0.459E+02 0.157E+02 -.591E+02 -.338E+01 -.147E+01 0.457E+01 -.205E-03 -.333E-03 0.107E-05
-.246E+02 -.425E+02 0.189E+02 0.285E+02 0.469E+02 -.184E+02 -.386E+01 -.438E+01 -.440E+00 -.413E-03 -.584E-03 0.928E-04
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.217E+02 0.243E+02 0.361E+01 0.112E+01 -.437E+01 -.493E-03 0.366E-04 -.907E-06
0.568E+02 0.468E+02 -.291E+01 -.607E+02 -.510E+02 0.236E+01 0.396E+01 0.424E+01 0.555E+00 -.381E-03 -.903E-04 -.238E-03
-.350E+02 0.259E+02 0.194E+02 0.386E+02 -.303E+02 -.212E+02 -.361E+01 0.432E+01 0.180E+01 0.284E-03 -.234E-03 0.143E-03
-.642E+02 -.479E+01 -.139E+01 0.700E+02 0.497E+01 0.195E+01 -.585E+01 -.179E+00 -.561E+00 0.477E-03 -.172E-03 0.163E-03
0.291E+02 -.352E+02 -.115E+02 -.324E+02 0.394E+02 0.137E+02 0.335E+01 -.421E+01 -.227E+01 -.418E-03 0.524E-04 -.141E-03
0.442E+02 0.774E+00 0.175E+02 -.500E+02 -.159E+01 -.175E+02 0.579E+01 0.814E+00 0.213E-01 -.693E-03 0.178E-03 -.228E-04
0.398E+02 -.230E+02 0.244E+01 -.440E+02 0.264E+02 -.500E+01 0.413E+01 -.337E+01 0.256E+01 0.308E-03 0.261E-04 -.193E-03
-.238E+02 0.314E+02 -.250E+02 0.281E+02 -.347E+02 0.275E+02 -.427E+01 0.331E+01 -.252E+01 0.222E-03 0.102E-03 -.792E-04
-.219E+01 0.380E+02 -.615E+02 0.230E+01 -.425E+02 0.655E+02 -.990E-01 0.449E+01 -.397E+01 0.231E-03 -.815E-04 -.269E-04
-.431E+02 0.232E+02 -.560E+02 0.471E+02 -.235E+02 0.602E+02 -.407E+01 0.242E+00 -.416E+01 -.932E-04 0.206E-03 -.381E-03
0.323E+02 -.252E+02 0.334E+02 -.325E+02 0.299E+02 -.371E+02 0.250E+00 -.470E+01 0.371E+01 0.829E-03 -.390E-03 -.113E-03
0.408E+02 -.273E+02 0.352E+02 -.451E+02 0.279E+02 -.391E+02 0.437E+01 -.583E+00 0.393E+01 0.560E-03 -.422E-03 -.388E-03
-.562E+02 0.228E+01 0.157E+02 0.605E+02 -.367E+01 -.194E+02 -.433E+01 0.139E+01 0.370E+01 -.759E-03 -.186E-03 0.109E-03
-.712E+02 -.905E+01 -.118E+02 0.768E+02 0.923E+01 0.135E+02 -.561E+01 -.184E+00 -.166E+01 -.644E-03 -.297E-03 -.324E-04
0.456E+02 -.287E+02 -.235E+02 -.499E+02 0.303E+02 0.271E+02 0.432E+01 -.157E+01 -.357E+01 0.582E-03 0.160E-03 -.534E-04
0.753E+02 -.218E+01 0.938E+01 -.809E+02 0.180E+01 -.110E+02 0.560E+01 0.374E+00 0.166E+01 0.622E-03 -.343E-04 -.407E-03
-.522E+02 -.365E+02 0.301E+02 0.568E+02 0.400E+02 -.303E+02 -.470E+01 -.359E+01 0.249E+00 -.111E-03 0.219E-03 0.887E-04
0.487E+02 0.328E+02 -.591E+01 -.535E+02 -.364E+02 0.613E+01 0.470E+01 0.361E+01 -.222E+00 0.527E-03 0.196E-03 0.186E-03
0.657E+02 0.178E+02 0.129E+02 -.699E+02 -.200E+02 -.166E+02 0.416E+01 0.218E+01 0.376E+01 0.913E-03 0.205E-03 -.546E-04
0.656E+02 0.126E+02 -.846E+01 -.712E+02 -.128E+02 0.998E+01 0.557E+01 0.241E+00 -.152E+01 0.721E-03 0.386E-03 -.161E-03
-.622E+02 -.321E+02 -.496E+02 0.662E+02 0.338E+02 0.535E+02 -.401E+01 -.167E+01 -.385E+01 -.258E-03 0.117E-03 0.215E-03
-.713E+02 -.846E+01 -.317E+02 0.771E+02 0.822E+01 0.304E+02 -.576E+01 0.243E+00 0.129E+01 -.390E-03 -.160E-03 -.135E-03
0.118E+02 -.698E+01 0.423E+02 -.111E+02 0.727E+01 -.482E+02 -.745E+00 -.291E+00 0.587E+01 0.458E-03 0.451E-04 -.421E-04
0.486E+02 -.339E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.386E+01 -.281E+01 0.330E+01 0.269E-03 0.198E-03 -.247E-04
-.187E+01 0.147E+02 -.596E+02 0.141E+01 -.145E+02 0.653E+02 0.469E+00 -.224E+00 -.569E+01 0.266E-03 0.237E-03 0.313E-03
-.377E+02 0.289E+02 -.384E+02 0.417E+02 -.315E+02 0.416E+02 -.400E+01 0.266E+01 -.318E+01 0.512E-03 -.106E-04 0.195E-03
-.405E+02 -.253E+02 -.978E+01 0.452E+02 0.289E+02 0.989E+01 -.472E+01 -.361E+01 -.113E+00 0.409E-03 0.236E-04 0.311E-04
0.557E+02 0.323E+02 0.184E+02 -.606E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.123E+00 0.130E-03 0.111E-03 -.125E-03
0.414E+02 0.311E+02 0.389E+02 -.446E+02 -.356E+02 -.413E+02 0.321E+01 0.444E+01 0.245E+01 -.340E-03 0.386E-03 0.108E-03
0.479E+02 0.297E+02 0.115E+02 -.537E+02 -.297E+02 -.124E+02 0.587E+01 0.512E-01 0.855E+00 -.296E-03 -.183E-03 -.160E-04
-.456E+02 -.333E+02 -.478E+02 0.484E+02 0.376E+02 0.506E+02 -.280E+01 -.428E+01 -.279E+01 -.146E-03 0.172E-04 0.333E-04
-.681E+02 -.699E+01 -.524E+02 0.739E+02 0.634E+01 0.539E+02 -.577E+01 0.643E+00 -.153E+01 0.680E-04 -.324E-04 0.199E-03
0.577E+01 -.262E+02 -.577E+02 -.743E+01 0.279E+02 0.629E+02 0.168E+01 -.167E+01 -.516E+01 -.625E-03 -.136E-03 0.223E-03
0.734E+02 0.115E+02 -.174E+00 -.791E+02 -.122E+02 0.132E+01 0.572E+01 0.793E+00 -.115E+01 -.229E-03 -.279E-03 0.781E-04
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.706E+02 -.152E+01 -.251E+01 0.515E+01 -.139E-03 -.502E-03 0.263E-03
-.414E+02 -.184E+02 0.146E+02 0.472E+02 0.195E+02 -.157E+02 -.576E+01 -.109E+01 0.100E+01 -.663E-03 -.369E-03 -.241E-03
-.407E+02 0.217E+02 0.635E+02 0.430E+02 -.230E+02 -.688E+02 -.232E+01 0.135E+01 0.526E+01 0.507E-04 -.583E-04 -.214E-03
0.245E+02 -.178E+02 -.569E+02 -.269E+02 0.191E+02 0.621E+02 0.242E+01 -.136E+01 -.521E+01 0.352E-03 0.560E-04 0.734E-04
0.230E+02 0.500E+02 0.549E+02 -.231E+02 -.550E+02 -.579E+02 0.578E-01 0.504E+01 0.298E+01 0.158E-03 -.558E-03 -.227E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.661E+02 0.353E+01 0.631E+00 0.462E+01 -.107E-03 -.680E-03 -.721E-03
-.248E+00 -.462E+02 -.372E+02 0.140E+00 0.513E+02 0.401E+02 0.113E+00 -.507E+01 -.293E+01 0.737E-03 0.365E-03 0.603E-03
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.496E+00 -.477E+01 0.512E-03 0.239E-04 0.373E-03
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.172E+02 0.500E+02 0.205E+01 -.137E+01 -.536E+01 -.715E-03 0.781E-03 0.204E-03
0.442E+02 -.294E+02 -.178E+02 -.491E+02 0.325E+02 0.183E+02 0.482E+01 -.310E+01 -.463E+00 -.424E-03 0.390E-03 0.102E-03
-.142E+02 0.259E+02 0.250E+02 0.164E+02 -.274E+02 -.301E+02 -.219E+01 0.151E+01 0.508E+01 0.344E-03 -.190E-03 -.366E-03
-.400E+02 0.359E+02 0.211E+02 0.450E+02 -.388E+02 -.216E+02 -.495E+01 0.292E+01 0.499E+00 0.603E-03 -.118E-03 -.677E-03
0.558E+02 0.266E+01 0.315E+02 -.614E+02 -.451E+01 -.358E+02 0.556E+01 0.185E+01 0.433E+01 -.122E-03 0.276E-04 0.943E-04
0.100E+02 -.184E+02 0.175E+02 -.130E+02 0.202E+02 -.223E+02 0.294E+01 -.182E+01 0.484E+01 -.610E-03 0.181E-03 -.679E-03
-----------------------------------------------------------------------------------------------
0.864E+01 0.487E+01 0.605E+02 -.220E-12 0.409E-12 0.125E-11 -.867E+01 -.487E+01 -.604E+02 0.839E-02 -.282E-01 -.573E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67097 5.98738 11.87967 0.010728 0.007492 0.000540
0.30203 6.68460 12.47538 -0.007402 -0.001025 -0.003762
0.39091 7.95766 11.89342 0.002810 0.001036 0.006163
12.84771 8.07273 10.86345 -0.002321 0.009105 -0.013122
1.31638 8.90055 12.32613 0.005602 0.005145 0.002892
2.13006 8.48613 13.37436 -0.006245 -0.003828 -0.005180
2.05444 7.20406 0.46683 0.007898 0.000391 0.008325
1.14426 6.25205 0.02386 -0.006896 -0.001802 -0.002517
2.90526 7.17506 1.68447 -0.007877 0.011185 -0.007435
3.02463 9.31734 0.74440 -0.006204 -0.004451 -0.002715
3.67111 9.07083 3.11020 0.020673 0.023142 0.013719
4.61106 10.09043 3.24784 -0.003390 0.006126 0.014645
4.70245 10.80447 4.44434 0.000203 0.002889 0.002008
3.84606 10.47818 5.49450 0.007616 0.001442 -0.008583
2.91193 9.44238 5.36459 -0.000228 0.008081 0.010036
2.82406 8.73977 4.17708 -0.002611 -0.000482 -0.005129
4.49270 12.28025 7.01464 0.005037 -0.004234 0.001041
5.88133 12.37931 7.04959 -0.013986 0.022896 0.013391
6.46263 0.03577 7.62883 -0.001669 0.002395 0.002138
5.65266 1.04393 8.15552 0.002976 -0.014103 -0.001657
4.25964 0.95075 8.07756 0.012977 -0.005271 -0.002175
3.68557 13.30189 7.50309 0.013899 -0.000290 0.002354
7.21196 2.06618 9.85038 -0.003898 -0.031663 -0.011404
7.33270 3.43518 10.42068 -0.012527 0.001232 -0.009332
6.37403 4.25063 9.81103 -0.003972 0.011275 0.000986
5.68169 3.45353 8.77608 0.006387 -0.007106 -0.003558
6.17623 5.58344 10.15925 0.001310 -0.008742 -0.005852
7.05474 6.06435 11.12171 -0.004870 0.006657 -0.004065
8.03140 5.25591 11.70849 0.000469 -0.000843 -0.003165
8.19551 3.91001 11.40154 -0.003576 0.022282 0.009603
8.89009 6.10902 12.55690 0.007641 -0.007830 0.013926
7.25454 7.45802 11.59964 -0.018223 0.026030 -0.004702
9.31813 8.56542 12.54555 0.015469 0.010383 -0.000007
10.31829 8.50527 0.05216 -0.020149 -0.019721 0.000483
11.31121 9.47478 0.08321 0.006203 0.013061 0.003430
11.28634 10.52834 12.64359 -0.003211 -0.002746 -0.002445
10.25448 10.63415 11.71144 0.007367 -0.011654 0.006172
9.27228 9.65077 11.65537 -0.009103 -0.007402 -0.006044
12.64303 11.96810 0.42302 0.015325 0.013733 0.020363
0.44509 12.09721 0.79774 -0.000673 0.001616 0.012465
0.76525 12.49587 2.10146 -0.007123 0.000992 0.004139
13.27377 12.79878 2.99443 -0.006003 -0.001879 -0.007798
11.93905 12.77728 2.56483 0.017946 -0.005071 -0.015793
11.61893 12.34819 1.29288 0.007314 0.000381 0.010123
12.61709 12.31913 5.28803 0.000228 0.003577 -0.008718
12.67729 13.02941 6.57053 0.022617 0.018779 -0.018264
0.19819 0.47345 6.50615 0.002639 0.017849 0.023534
0.67966 0.52630 5.08140 0.002540 -0.014424 -0.021037
0.61991 1.16249 7.64120 -0.006120 -0.005604 0.000282
13.38502 0.96192 8.78939 0.018671 0.007115 0.001585
12.21874 0.20227 8.76395 0.007653 0.003158 -0.009161
11.85243 12.89160 7.67455 0.007505 0.005333 0.005113
11.52121 0.31175 10.05657 0.009477 0.009866 0.027803
0.04674 1.48912 10.20405 0.010275 0.003835 -0.006975
11.98398 1.47642 12.21699 0.012088 0.000363 -0.007119
10.63302 1.48895 12.60959 -0.035945 0.020327 0.052691
10.26121 1.93563 0.40693 -0.000347 -0.005889 -0.021633
11.22804 2.40223 1.29911 0.014824 -0.007740 -0.022689
12.57556 2.36639 0.93110 0.009247 -0.008409 -0.026778
12.95459 1.89512 13.14683 -0.001287 0.015235 0.031870
9.82626 3.39352 3.05832 0.009232 -0.000777 -0.023647
8.87438 4.03544 2.25805 0.003205 -0.005915 0.000773
7.80745 4.71455 2.85385 -0.009640 0.006261 0.013308
7.68110 4.75655 4.24148 0.009502 -0.008209 -0.034400
8.62867 4.09695 5.03773 -0.022828 0.016266 -0.012484
9.68967 3.41576 4.45460 0.006023 -0.007518 0.000956
5.44333 5.37630 5.40527 -0.009020 0.003839 -0.001453
5.16179 6.51650 6.35168 0.011739 0.009476 -0.001444
6.27073 7.37160 6.34681 -0.014019 0.013924 0.022936
7.22071 6.88353 5.32484 0.010880 0.013340 -0.010561
6.41161 8.45274 7.21428 0.012337 -0.020088 -0.025816
5.33833 8.65874 8.06820 -0.025467 0.006324 0.015716
4.18496 7.87244 8.02513 0.006996 -0.009989 -0.018129
4.06488 6.76816 7.17693 -0.000360 0.017488 0.013557
3.18022 8.49596 8.93373 0.001650 0.008466 0.013933
5.13575 9.75937 9.04011 0.028380 0.036066 0.019073
3.06952 10.78673 10.00778 -0.016918 -0.011054 -0.015237
1.70524 10.93741 9.73481 -0.009378 0.013712 0.001988
1.03217 12.10445 10.08884 -0.013268 0.001431 -0.009855
1.73204 13.18568 10.63321 0.003745 -0.017936 -0.001296
3.06306 12.99242 11.01872 -0.010510 -0.001931 -0.006171
3.72433 11.79824 10.73213 -0.000136 -0.009515 -0.003211
1.50340 3.63315 10.04165 -0.009501 0.000050 0.050933
0.10014 3.06478 10.20341 -0.000776 -0.005302 0.020168
12.64026 3.59407 9.21882 -0.029225 0.009463 -0.016912
13.03415 4.30939 8.13860 -0.020164 -0.021784 0.023017
0.90407 4.52931 7.85548 0.002707 0.010585 -0.004482
1.86280 4.17891 8.74263 0.049391 -0.000855 -0.013328
11.14456 5.87619 7.93484 -0.008820 -0.000491 0.001558
10.92828 6.99946 7.01752 -0.000132 0.004593 -0.000481
11.57112 6.71539 5.80357 -0.008846 0.004639 0.019694
12.36255 5.47297 5.99044 0.020549 -0.018697 -0.023771
11.43970 7.54067 4.68897 0.007566 -0.015312 0.005065
10.67898 8.68507 4.90535 -0.004456 0.000789 0.015737
10.15483 9.01493 6.15740 0.006039 -0.020810 0.016932
10.23749 8.17828 7.25847 0.001784 -0.003294 -0.003189
9.37209 10.25968 6.03382 0.008054 -0.007954 -0.002311
10.14577 9.66955 3.92824 -0.002533 0.011625 -0.014440
8.65666 11.69421 4.15214 -0.014940 0.015138 -0.015661
7.86096 11.57969 3.00765 0.004880 0.000560 0.012543
7.06720 12.65032 2.59469 -0.004789 0.006357 -0.005762
7.07212 0.36806 3.33953 -0.002395 0.007152 0.004674
7.91158 0.49588 4.45185 0.001791 -0.006175 -0.003287
8.70453 12.90641 4.85338 0.000686 -0.012760 -0.001212
5.61833 1.72523 1.94625 -0.006443 0.006245 0.002531
4.43052 2.45370 2.05873 0.013277 -0.005810 -0.023896
3.78236 2.86486 0.89676 -0.006733 0.003941 0.012332
4.29882 2.54375 13.10841 0.003899 -0.005060 0.012553
5.48291 1.81192 13.02057 0.001227 -0.004184 0.013406
6.16248 1.40943 0.69924 -0.015314 0.007901 0.002110
12.13054 6.88033 10.96439 0.000174 -0.001154 -0.003073
3.40687 8.49293 1.83847 -0.008428 -0.005363 -0.017136
6.21401 2.15311 8.84353 0.008585 0.001003 0.017175
8.45613 7.44707 12.35223 0.013520 0.009440 0.003339
13.45411 13.01192 4.39328 -0.006055 -0.002684 0.016668
12.34592 1.05574 10.90239 -0.009688 -0.014920 -0.025621
6.75534 5.63265 4.90013 0.000675 -0.018985 -0.003883
3.77802 9.66517 9.47248 0.000649 -0.005274 -0.007681
12.11235 5.04180 7.33826 -0.005609 0.013681 0.004644
9.35149 10.57646 4.67217 0.006615 0.001183 -0.002405
3.80967 11.10751 6.71378 0.005350 0.004651 0.003355
12.24545 4.86574 12.12460 0.005439 -0.011268 0.008911
12.60663 8.97555 10.07382 0.010235 -0.016446 0.020274
3.10339 6.24778 2.45420 -0.001414 -0.020247 0.007458
3.32999 10.49102 0.60430 0.000209 0.000278 -0.005142
12.31718 11.47088 12.63937 0.003055 -0.002089 -0.018184
7.79650 1.05127 10.18870 -0.007683 0.010597 0.002260
4.82194 3.82926 7.99074 0.001627 0.011118 -0.003595
9.80998 5.74629 13.27283 -0.008128 0.005337 -0.006361
6.54588 8.43027 11.38381 0.023106 -0.013984 0.000046
10.97579 2.78073 2.60963 -0.024836 0.012461 0.015768
11.99679 11.29283 5.04442 -0.002358 -0.007817 -0.001461
1.51234 1.25852 4.57888 0.003210 0.001998 0.009674
10.40992 13.32225 10.30420 -0.012518 -0.002310 -0.001296
2.27455 3.69557 11.00645 -0.003325 -0.005539 -0.039029
1.22912 1.00178 10.84467 -0.023713 0.010969 -0.003746
4.74694 4.42612 5.11502 -0.005890 -0.014064 -0.007851
8.22047 7.44202 4.89382 -0.013745 -0.005856 0.004578
2.04248 8.09390 9.14726 -0.012298 -0.013531 -0.004631
5.94662 10.60192 9.37964 -0.032302 -0.022899 -0.008925
6.24489 1.44044 3.14663 0.009496 -0.004706 -0.006149
10.59712 5.67152 9.01715 0.001032 -0.011379 -0.009201
13.11142 4.91023 5.21078 -0.017995 0.009806 0.011154
8.81030 10.87336 6.93769 -0.004537 0.004775 0.013858
10.29137 9.69329 2.72093 -0.000868 -0.003841 -0.002005
1.35862 9.90776 11.91674 0.000746 -0.010706 -0.001562
1.04814 5.26742 0.48193 -0.001223 -0.004258 0.003506
5.24628 10.35615 2.40532 0.002535 -0.003813 0.006622
5.41850 11.61936 4.53726 -0.011130 -0.004565 0.002191
2.23520 9.22873 6.19254 -0.001819 0.008370 -0.002320
2.07799 7.95348 4.06408 0.001031 0.001348 0.000424
6.52499 11.57337 6.70409 -0.002589 0.001710 -0.001202
7.54621 0.08868 7.72160 -0.002547 0.007946 0.001047
3.63497 1.73102 8.50611 0.005253 0.000978 0.000158
2.60819 13.15995 7.49537 -0.010008 -0.002733 -0.003304
5.41756 6.20542 9.68646 0.004834 -0.003528 0.000435
8.97161 3.30002 11.86233 0.015685 -0.013656 0.011171
10.33452 7.69523 0.77415 0.005354 0.023313 -0.010021
12.08386 9.42962 0.84926 -0.000740 0.001520 -0.000091
10.21564 11.48350 11.03250 0.002128 0.001285 -0.011761
8.47214 9.73955 10.92101 0.013204 -0.000847 0.000622
1.24183 11.83502 0.10166 -0.000656 0.001785 0.001006
1.80815 12.52782 2.41815 0.001161 -0.002016 0.007549
11.14179 13.07218 3.24642 0.002181 0.000861 0.003518
10.57887 12.27990 0.97761 0.000529 0.002148 -0.008450
1.48799 1.82057 7.61201 -0.019819 -0.014235 -0.001396
10.98831 12.22687 7.70487 -0.026596 -0.013951 -0.000048
9.86858 1.11425 11.93164 -0.000314 0.001746 -0.008257
9.21139 1.89576 0.69700 0.006653 -0.000985 -0.003847
13.33173 2.68498 1.65133 -0.014674 -0.008571 -0.013316
0.47655 1.85577 12.89960 -0.005922 -0.003260 -0.010693
9.00242 4.07133 1.17890 -0.008175 0.003980 0.019933
7.08641 5.24771 2.23177 0.008344 -0.006001 0.002501
8.53904 4.14317 6.12541 0.008581 -0.002042 0.003493
10.44185 2.91265 5.06410 0.000434 0.000590 0.002403
7.28457 9.10508 7.22643 0.001697 0.001956 -0.000256
3.17087 6.14935 7.15558 -0.011263 -0.010255 -0.002083
1.13251 10.13634 9.27369 0.008480 0.007490 0.010424
13.50067 12.12474 9.92435 0.017798 0.005358 0.006889
3.58963 0.32559 11.53375 0.003501 -0.000342 0.003089
4.76518 11.68378 11.02108 0.009395 -0.006820 0.006012
13.31099 3.36819 11.21460 0.015404 -0.005729 -0.023734
11.58343 3.42888 9.42706 0.017296 0.003768 -0.000969
1.17504 5.01047 6.91565 0.000270 -0.000263 -0.011049
2.91564 4.39083 8.55964 -0.000394 -0.002280 -0.008258
11.87100 7.29180 3.71904 0.002643 0.000513 -0.007624
9.78383 8.42006 8.22013 0.006084 -0.001244 -0.000550
7.83860 10.63923 2.45725 -0.005538 0.006982 0.000479
6.41095 12.53459 1.73293 0.010133 0.000136 0.008612
7.89675 1.43392 5.00321 0.006170 -0.003079 0.000567
9.33575 13.00113 5.73466 0.000765 0.001791 0.005831
4.04927 2.70186 3.04999 -0.001910 0.007701 0.007882
2.86457 3.44916 0.97988 -0.001734 0.001157 0.001018
5.89669 1.53549 12.05056 -0.006710 -0.003131 -0.003429
7.09945 0.86104 0.61659 0.011841 -0.009565 -0.002201
11.34904 6.62582 10.35115 0.005362 0.000374 0.010529
3.77399 2.86764 12.21201 -0.010005 0.003719 -0.009339
-----------------------------------------------------------------------------------
total drift: -0.018600 -0.019076 0.053831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6161433276 eV
energy without entropy= -1428.6650275417 energy(sigma->0) = -1428.63243807
d Force = 0.1854892E-03[-0.316E-03, 0.687E-03] d Energy = 0.2064913E-03-0.210E-04
d Force =-0.1766078E+01[-0.176E+01,-0.177E+01] d Ewald =-0.1766078E+01 0.408E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4765581E-04 (-0.5876691E-02)
number of electron 691.9999992 magnetization
augmentation part 29.5078391 magnetization
free energy = -0.142861609538E+04 energy without entropy= -0.142866494664E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.9311353E-04 (-0.1216056E-03)
number of electron 691.9999992 magnetization
augmentation part 29.5080064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9359
0.9359
free energy = -0.142861618850E+04 energy without entropy= -0.142866506769E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.8277188E-05 (-0.3074072E-05)
number of electron 691.9999992 magnetization
augmentation part 29.5080064 magnetization
free energy = -0.142861618022E+04 energy without entropy= -0.142866504187E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1518 2 -55.2440 3 -55.2611 4 -57.1732 5 -55.1056
6 -55.3094 7 -55.3256 8 -55.2101 9 -57.2462 10 -57.2680
11 -55.3562 12 -54.4420 13 -54.3239 14 -55.8740 15 -54.3762
16 -54.4929 17 -55.6855 18 -54.2654 19 -54.3625 20 -55.4103
21 -54.4164 22 -54.2545 23 -57.4305 24 -55.5416 25 -55.5392
26 -57.4738 27 -55.4417 28 -55.5469 29 -55.5138 30 -55.3625
31 -57.4097 32 -57.4540 33 -55.3296 34 -54.1354 35 -54.0867
36 -55.4461 37 -53.8960 38 -54.1583 39 -55.5882 40 -54.1542
41 -54.3222 42 -55.2716 43 -54.2827 44 -54.1393 45 -57.3183
46 -55.3462 47 -55.4292 48 -57.3139 49 -55.2989 50 -55.5003
51 -55.2685 52 -55.2152 53 -56.9578 54 -57.5100 55 -55.3886
56 -54.2160 57 -54.3066 58 -55.7159 59 -54.1921 60 -54.2900
61 -55.9990 62 -54.4070 63 -54.5808 64 -55.4231 65 -54.6847
66 -54.5275 67 -57.2356 68 -55.4049 69 -55.4044 70 -57.2956
71 -55.2421 72 -55.3469 73 -55.3970 74 -55.3279 75 -57.3370
76 -57.1800 77 -55.3237 78 -54.1857 79 -54.2391 80 -55.7638
81 -54.1482 82 -54.2006 83 -56.4573 84 -55.0467 85 -55.0423
86 -56.0563 87 -55.1925 88 -54.6301 89 -57.8809 90 -55.6096
91 -55.6170 92 -57.7306 93 -55.4241 94 -55.4498 95 -55.4325
96 -55.4106 97 -57.3548 98 -57.3016 99 -55.4555 100 -54.5550
101 -54.4428 102 -55.8730 103 -54.3243 104 -54.5323 105 -55.4728
106 -53.8008 107 -53.8622 108 -53.6665 109 -53.9938 110 -54.0590
111 -70.2710 112 -70.6232 113 -70.9146 114 -70.8798 115 -70.7007
116 -70.5773 117 -70.6129 118 -70.7051 119 -71.2011 120 -70.8046
121 -77.2658 122 -75.8439 123 -75.8161 124 -75.9483 125 -76.0051
126 -76.8763 127 -76.1033 128 -76.1943 129 -76.1504 130 -76.1565
131 -77.3155 132 -76.0963 133 -75.9485 134 -75.5411 135 -75.7574
136 -77.1978 137 -75.8670 138 -76.0300 139 -76.0220 140 -75.8854
141 -77.1400 142 -76.7017 143 -76.4516 144 -76.0698 145 -75.9915
146 -37.9632 147 -38.1172 148 -37.6263 149 -37.6326 150 -37.7586
151 -37.7716 152 -37.4863 153 -37.5064 154 -37.7508 155 -37.6572
156 -38.4144 157 -38.2298 158 -37.2906 159 -37.4221 160 -36.9729
161 -37.2919 162 -37.3458 163 -37.4307 164 -37.5867 165 -37.4492
166 -38.2961 167 -38.1376 168 -37.2533 169 -37.7276 170 -37.4160
171 -37.4461 172 -37.6363 173 -37.7353 174 -38.0466 175 -37.8804
176 -38.1773 177 -38.2722 178 -37.2775 179 -37.6799 180 -37.3815
181 -37.2142 182 -37.8826 183 -38.1144 184 -38.1930 185 -37.7473
186 -38.3394 187 -38.3703 188 -37.7113 189 -37.7535 190 -37.6076
191 -37.8221 192 -36.8971 193 -37.0509 194 -37.3489 195 -37.5864
196 -39.8431 197 -36.8282
E-fermi : -0.4009 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9926 2.00000
2 -22.6732 2.00000
3 -22.6613 2.00000
4 -22.6268 2.00000
5 -22.6248 2.00000
6 -22.5778 2.00000
7 -22.5636 2.00000
8 -22.5379 2.00000
9 -22.4681 2.00000
10 -22.4470 2.00000
11 -22.4085 2.00000
12 -22.4025 2.00000
13 -22.3545 2.00000
14 -22.3017 2.00000
15 -22.2243 2.00000
16 -22.1035 2.00000
17 -22.0870 2.00000
18 -21.9811 2.00000
19 -21.9351 2.00000
20 -21.8980 2.00000
21 -21.8828 2.00000
22 -21.8728 2.00000
23 -21.8030 2.00000
24 -21.7389 2.00000
25 -21.4898 2.00000
26 -20.2794 2.00000
27 -19.9529 2.00000
28 -19.8930 2.00000
29 -19.8780 2.00000
30 -19.7751 2.00000
31 -19.7370 2.00000
32 -19.7363 2.00000
33 -19.7044 2.00000
34 -19.6562 2.00000
35 -19.3824 2.00000
36 -18.1660 2.00000
37 -18.1085 2.00000
38 -17.9770 2.00000
39 -17.9371 2.00000
40 -17.7542 2.00000
41 -17.2856 2.00000
42 -17.1362 2.00000
43 -17.1173 2.00000
44 -16.9785 2.00000
45 -16.9063 2.00000
46 -16.8473 2.00000
47 -16.7681 2.00000
48 -16.6915 2.00000
49 -16.5935 2.00000
50 -16.4069 2.00000
51 -16.0239 2.00000
52 -15.9587 2.00000
53 -15.8654 2.00000
54 -15.7566 2.00000
55 -15.6241 2.00000
56 -15.3663 2.00000
57 -15.2759 2.00000
58 -15.2596 2.00000
59 -15.0739 2.00000
60 -15.0101 2.00000
61 -14.9926 2.00000
62 -14.7850 2.00000
63 -14.7546 2.00000
64 -14.7258 2.00000
65 -14.4256 2.00000
66 -14.3385 2.00000
67 -14.2975 2.00000
68 -14.2213 2.00000
69 -14.2003 2.00000
70 -14.1770 2.00000
71 -14.0869 2.00000
72 -14.0296 2.00000
73 -13.9898 2.00000
74 -13.9736 2.00000
75 -13.9305 2.00000
76 -13.8728 2.00000
77 -13.7159 2.00000
78 -13.6481 2.00000
79 -13.4947 2.00000
80 -13.3881 2.00000
81 -13.0464 2.00000
82 -12.9230 2.00000
83 -12.8874 2.00000
84 -12.7919 2.00000
85 -12.6641 2.00000
86 -12.5684 2.00000
87 -12.5559 2.00000
88 -12.5076 2.00000
89 -12.4500 2.00000
90 -12.2892 2.00000
91 -12.1755 2.00000
92 -12.0050 2.00000
93 -11.9715 2.00000
94 -11.7452 2.00000
95 -11.7082 2.00000
96 -11.6236 2.00000
97 -11.4657 2.00000
98 -11.4512 2.00000
99 -11.3257 2.00000
100 -11.2120 2.00000
101 -11.1713 2.00000
102 -11.0745 2.00000
103 -11.0449 2.00000
104 -10.9976 2.00000
105 -10.9758 2.00000
106 -10.9016 2.00000
107 -10.8383 2.00000
108 -10.6920 2.00000
109 -10.6519 2.00000
110 -10.5730 2.00000
111 -10.5497 2.00000
112 -10.5310 2.00000
113 -10.4243 2.00000
114 -10.3805 2.00000
115 -10.3386 2.00000
116 -10.2718 2.00000
117 -10.2675 2.00000
118 -10.2053 2.00000
119 -10.1864 2.00000
120 -10.1060 2.00000
121 -10.0568 2.00000
122 -10.0082 2.00000
123 -9.9221 2.00000
124 -9.8015 2.00000
125 -9.7144 2.00000
126 -9.5725 2.00000
127 -9.4732 2.00000
128 -9.4201 2.00000
129 -9.3306 2.00000
130 -9.2203 2.00000
131 -9.1764 2.00000
132 -9.1181 2.00000
133 -9.0966 2.00000
134 -9.0442 2.00000
135 -8.9520 2.00000
136 -8.8621 2.00000
137 -8.8200 2.00000
138 -8.8047 2.00000
139 -8.7907 2.00000
140 -8.7085 2.00000
141 -8.6979 2.00000
142 -8.4677 2.00000
143 -8.4042 2.00000
144 -8.3523 2.00000
145 -8.2847 2.00000
146 -8.1418 2.00000
147 -8.1067 2.00000
148 -8.0833 2.00000
149 -8.0130 2.00000
150 -7.9052 2.00000
151 -7.8634 2.00000
152 -7.8444 2.00000
153 -7.7983 2.00000
154 -7.7882 2.00000
155 -7.7131 2.00000
156 -7.6714 2.00000
157 -7.6272 2.00000
158 -7.5744 2.00000
159 -7.5274 2.00000
160 -7.4263 2.00000
161 -7.3913 2.00000
162 -7.3447 2.00000
163 -7.2983 2.00000
164 -7.2166 2.00000
165 -7.1952 2.00000
166 -7.1591 2.00000
167 -7.1416 2.00000
168 -7.1223 2.00000
169 -7.1178 2.00000
170 -7.1011 2.00000
171 -7.0556 2.00000
172 -7.0337 2.00000
173 -7.0221 2.00000
174 -7.0057 2.00000
175 -6.9641 2.00000
176 -6.9368 2.00000
177 -6.9140 2.00000
178 -6.8897 2.00000
179 -6.8553 2.00000
180 -6.8227 2.00000
181 -6.8143 2.00000
182 -6.7955 2.00000
183 -6.7487 2.00000
184 -6.7418 2.00000
185 -6.6907 2.00000
186 -6.6856 2.00000
187 -6.6597 2.00000
188 -6.6373 2.00000
189 -6.5895 2.00000
190 -6.5730 2.00000
191 -6.5242 2.00000
192 -6.4777 2.00000
193 -6.4600 2.00000
194 -6.4389 2.00000
195 -6.3987 2.00000
196 -6.3805 2.00000
197 -6.3777 2.00000
198 -6.3547 2.00000
199 -6.3353 2.00000
200 -6.2940 2.00000
201 -6.2691 2.00000
202 -6.2265 2.00000
203 -6.1965 2.00000
204 -6.1817 2.00000
205 -6.1458 2.00000
206 -6.1274 2.00000
207 -6.1057 2.00000
208 -6.0981 2.00000
209 -6.0514 2.00000
210 -6.0284 2.00000
211 -6.0050 2.00000
212 -5.9939 2.00000
213 -5.9514 2.00000
214 -5.9441 2.00000
215 -5.9195 2.00000
216 -5.9060 2.00000
217 -5.8905 2.00000
218 -5.8693 2.00000
219 -5.8519 2.00000
220 -5.8271 2.00000
221 -5.7989 2.00000
222 -5.7689 2.00000
223 -5.7567 2.00000
224 -5.7138 2.00000
225 -5.6931 2.00000
226 -5.6828 2.00000
227 -5.6390 2.00000
228 -5.6187 2.00000
229 -5.5777 2.00000
230 -5.5510 2.00000
231 -5.5324 2.00000
232 -5.5195 2.00000
233 -5.5162 2.00000
234 -5.4603 2.00000
235 -5.4513 2.00000
236 -5.4006 2.00000
237 -5.3796 2.00000
238 -5.3580 2.00000
239 -5.3295 2.00000
240 -5.3095 2.00000
241 -5.2857 2.00000
242 -5.2574 2.00000
243 -5.2401 2.00000
244 -5.2071 2.00000
245 -5.1902 2.00000
246 -5.1782 2.00000
247 -5.1197 2.00000
248 -5.1024 2.00000
249 -5.0932 2.00000
250 -5.0766 2.00000
251 -5.0572 2.00000
252 -5.0119 2.00000
253 -4.9808 2.00000
254 -4.9663 2.00000
255 -4.9408 2.00000
256 -4.9201 2.00000
257 -4.8522 2.00000
258 -4.8420 2.00000
259 -4.8186 2.00000
260 -4.7842 2.00000
261 -4.7692 2.00000
262 -4.7390 2.00000
263 -4.6942 2.00000
264 -4.6431 2.00000
265 -4.6301 2.00000
266 -4.5633 2.00000
267 -4.4924 2.00000
268 -4.4000 2.00000
269 -4.3425 2.00000
270 -4.3173 2.00000
271 -4.2953 2.00000
272 -4.1475 2.00000
273 -4.1441 2.00000
274 -4.1114 2.00000
275 -4.0809 2.00000
276 -3.9936 2.00000
277 -3.9919 2.00000
278 -3.8713 2.00000
279 -3.8151 2.00000
280 -3.7123 2.00000
281 -3.6081 2.00000
282 -3.5666 2.00000
283 -3.4520 2.00000
284 -3.4455 2.00000
285 -3.4248 2.00000
286 -3.4080 2.00000
287 -3.2732 2.00000
288 -3.1382 2.00000
289 -3.0643 2.00000
290 -2.9881 2.00000
291 -2.9349 2.00000
292 -2.9084 2.00000
293 -2.8752 2.00000
294 -2.8706 2.00000
295 -2.8496 2.00000
296 -2.8138 2.00000
297 -2.7843 2.00000
298 -2.7570 2.00000
299 -2.7446 2.00000
300 -2.6832 2.00000
301 -2.6389 2.00000
302 -2.6297 2.00000
303 -2.6014 2.00000
304 -2.5638 2.00000
305 -2.5174 2.00000
306 -2.4950 2.00000
307 -2.4755 2.00000
308 -2.3931 2.00000
309 -2.3796 2.00000
310 -2.3750 2.00000
311 -2.3584 2.00000
312 -2.3215 2.00000
313 -2.3035 2.00000
314 -2.2938 2.00000
315 -2.2386 2.00000
316 -2.2233 2.00000
317 -2.1898 2.00000
318 -2.0794 2.00000
319 -1.9920 2.00000
320 -1.9396 2.00000
321 -1.8957 2.00000
322 -1.8637 2.00000
323 -1.8505 2.00000
324 -1.8191 2.00000
325 -1.8073 2.00000
326 -1.7944 2.00000
327 -1.7785 2.00000
328 -1.7469 2.00000
329 -1.6898 2.00000
330 -1.6483 2.00000
331 -1.6420 2.00000
332 -1.5639 2.00000
333 -1.5546 2.00000
334 -1.5087 2.00000
335 -1.4992 2.00000
336 -1.4704 2.00000
337 -1.4570 2.00000
338 -1.4138 2.00000
339 -1.3909 2.00000
340 -1.3172 2.00000
341 -1.2111 2.00000
342 -0.8979 2.00248
343 -0.7260 2.04377
344 -0.6527 2.07057
345 -0.5590 1.97511
346 -0.5376 1.90808
347 0.4856 -0.00000
348 0.5856 -0.00000
349 0.7837 -0.00000
350 0.8412 -0.00000
351 1.0194 -0.00000
352 1.1477 -0.00000
353 1.6034 -0.00000
354 1.6211 -0.00000
355 1.7695 -0.00000
356 1.7939 -0.00000
357 1.8430 -0.00000
358 1.9091 -0.00000
359 1.9254 -0.00000
360 2.1121 -0.00000
361 2.1731 -0.00000
362 2.6806 -0.00000
363 2.9169 -0.00000
364 3.0146 -0.00000
365 3.0252 -0.00000
366 3.0797 -0.00000
367 3.1681 -0.00000
368 3.1919 -0.00000
369 3.2249 -0.00000
370 3.3029 -0.00000
371 3.3147 -0.00000
372 3.3563 -0.00000
373 3.3812 -0.00000
374 3.4769 -0.00000
375 3.5465 -0.00000
376 3.5486 -0.00000
377 3.5870 -0.00000
378 3.6109 -0.00000
379 3.6874 -0.00000
380 3.7765 -0.00000
381 3.8145 -0.00000
382 3.9910 -0.00000
383 4.0714 -0.00000
384 4.1677 -0.00000
385 4.3941 -0.00000
386 4.5651 -0.00000
387 4.6023 -0.00000
388 4.6299 -0.00000
389 4.6552 -0.00000
390 4.6714 -0.00000
391 4.7237 -0.00000
392 4.7616 -0.00000
393 4.7998 -0.00000
394 4.8216 -0.00000
395 4.8678 -0.00000
396 4.9362 0.00000
397 4.9565 0.00000
398 4.9827 0.00000
399 5.0065 0.00000
400 5.0267 0.00000
401 5.0400 0.00000
402 5.0883 0.00000
403 5.1046 0.00000
404 5.1356 0.00000
405 5.2188 0.00000
406 5.2432 0.00000
407 5.3641 0.00000
408 5.4115 0.00000
409 5.4601 0.00000
410 5.5275 0.00000
411 5.6006 0.00000
412 5.6612 0.00000
413 5.7013 0.00000
414 5.7985 0.00000
415 5.8733 0.00000
416 5.9391 0.00000
417 5.9831 0.00000
418 6.0797 0.00000
419 6.1444 0.00000
420 6.1697 0.00000
421 6.2103 0.00000
422 6.2744 0.00000
423 6.3238 0.00000
424 6.3570 0.00000
425 6.3628 0.00000
426 6.4291 0.00000
427 6.5101 0.00000
428 6.5607 0.00000
429 6.5905 0.00000
430 6.6691 0.00000
431 6.7017 0.00000
432 6.7159 0.00000
433 6.7287 0.00000
434 6.7769 0.00000
435 6.7901 0.00000
436 6.8504 0.00000
437 6.8793 0.00000
438 6.9146 0.00000
439 6.9337 0.00000
440 6.9956 0.00000
441 6.9999 0.00000
442 7.0311 0.00000
443 7.0772 0.00000
444 7.1326 0.00000
445 7.1423 0.00000
446 7.1751 0.00000
447 7.1923 0.00000
448 7.2227 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.452 -0.032 -0.315 -0.105 -0.003 -0.070
-4.356 2.231 0.286 0.052 0.241 0.067 0.003 0.046
-0.452 0.286 1.885 -0.201 0.247 0.204 -0.039 0.035
-0.032 0.052 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.315 0.241 0.247 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3726.77941 114.44805 -2962.92689 -196.07357 2264.76777 1121.26671
Hartree 6053.51065 9694.54148 6535.88625 -317.13735 1156.45888 206.37053
E(xc) -2772.36126 -2774.44615 -2772.15284 0.97851 5.80347 4.90490
Local -10955.21417-18532.86611-12261.57517 539.80784 -3349.56855 -1248.04316
n-local -1260.08232 -1258.59010 -1257.77616 -8.16119 0.02645 -5.24559
augment 137.08488 139.36872 140.81524 -0.36793 2.26305 0.25502
Kinetic 11608.04973 11705.34450 11662.62121 -16.85304 -81.15558 -75.13835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9775143 -16.3852276 -19.2939754 2.1932734 -1.4045305 4.3700801
in kB -13.0290181 -10.6861857 -12.5832248 1.4304182 -0.9160125 2.8500970
external PRESSURE = -12.0994762 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.128E+02 -.774E+02 0.526E+02 0.140E+02 0.796E+02 -.354E+01 -.113E+01 -.225E+01 -.400E-03 -.731E-03 -.202E-03
-.561E+02 0.709E+02 -.961E+02 0.566E+02 -.715E+02 0.966E+02 -.511E+00 0.656E+00 -.582E+00 0.571E-03 -.112E-02 0.194E-03
-.526E+02 -.251E+02 -.186E+02 0.532E+02 0.261E+02 0.184E+02 -.603E+00 -.105E+01 0.218E+00 0.202E-02 -.186E-02 -.611E-03
-.301E+02 -.349E+01 -.402E+01 0.336E+02 0.434E+01 0.664E+01 -.355E+01 -.844E+00 -.263E+01 -.417E-03 -.154E-02 -.181E-02
-.552E+02 -.758E+02 -.413E+01 0.554E+02 0.792E+02 0.247E+01 -.161E+00 -.338E+01 0.167E+01 0.191E-02 -.141E-02 -.122E-02
-.604E+02 -.767E+01 0.306E+01 0.598E+02 0.816E+01 -.421E+01 0.523E+00 -.484E+00 0.114E+01 0.101E-02 -.687E-03 0.420E-03
-.404E+02 0.110E+03 -.428E+02 0.400E+02 -.111E+03 0.426E+02 0.450E+00 0.108E+01 0.279E+00 -.262E-03 -.639E-03 0.125E-02
-.359E+02 0.150E+03 -.124E+03 0.357E+02 -.152E+03 0.126E+03 0.258E+00 0.292E+01 -.119E+01 -.545E-03 -.729E-03 0.213E-02
-.101E+02 0.704E+02 0.274E+02 0.754E+01 -.713E+02 -.309E+02 0.251E+01 0.812E+00 0.347E+01 -.467E-03 0.213E-03 0.233E-02
-.452E+02 0.229E+02 0.231E+02 0.423E+02 -.249E+02 -.259E+02 0.288E+01 0.194E+01 0.287E+01 0.494E-03 0.644E-03 0.136E-02
-.336E+02 0.229E+02 0.810E+01 0.349E+02 -.204E+02 -.255E+01 -.132E+01 -.252E+01 -.555E+01 0.381E-03 0.123E-02 -.260E-03
-.983E+02 -.434E+02 0.117E+03 0.998E+02 0.441E+02 -.118E+03 -.152E+01 -.671E+00 0.128E+01 0.109E-02 0.167E-02 0.174E-03
-.621E+02 -.900E+02 0.926E+02 0.640E+02 0.914E+02 -.932E+02 -.196E+01 -.145E+01 0.607E+00 0.127E-02 0.268E-02 -.121E-02
0.354E+02 -.365E+01 0.102E+03 -.355E+02 0.409E+00 -.108E+03 0.123E+00 0.324E+01 0.674E+01 -.824E-03 0.192E-02 -.123E-02
0.147E+03 0.606E+02 -.545E+01 -.148E+03 -.612E+02 0.650E+01 0.135E+01 0.605E+00 -.105E+01 -.124E-02 0.355E-02 -.120E-02
0.129E+03 0.996E+02 0.402E+01 -.131E+03 -.100E+03 -.400E+01 0.146E+01 0.906E+00 -.198E-01 -.437E-03 0.345E-02 -.775E-04
-.136E+02 -.726E+02 0.713E+02 0.173E+02 0.792E+02 -.696E+02 -.363E+01 -.655E+01 -.171E+01 0.598E-03 0.156E-02 -.125E-02
-.104E+03 0.994E+01 0.629E+02 0.106E+03 -.116E+02 -.632E+02 -.196E+01 0.163E+01 0.279E+00 0.959E-03 0.926E-03 -.432E-03
-.140E+03 -.166E+02 0.231E+02 0.143E+03 0.162E+02 -.234E+02 -.225E+01 0.415E+00 0.329E+00 0.160E-02 -.502E-03 0.588E-03
-.260E+02 -.215E+01 0.362E+02 0.235E+02 -.322E+01 -.393E+02 0.254E+01 0.536E+01 0.315E+01 0.375E-03 0.106E-02 0.992E-03
0.629E+02 -.840E+02 0.123E+02 -.643E+02 0.849E+02 -.115E+02 0.145E+01 -.841E+00 -.728E+00 -.141E-02 0.120E-02 0.747E-03
0.921E+02 -.606E+02 0.643E+02 -.940E+02 0.606E+02 -.643E+02 0.199E+01 -.558E-01 0.574E-01 0.286E-03 0.168E-02 -.939E-03
-.343E+02 -.160E+02 -.265E+02 0.352E+02 0.195E+02 0.288E+02 -.925E+00 -.354E+01 -.234E+01 -.117E-02 -.396E-03 0.235E-02
-.424E+02 0.291E+02 -.473E+02 0.434E+02 -.291E+02 0.482E+02 -.954E+00 -.380E-01 -.923E+00 -.755E-03 -.468E-03 0.200E-02
0.353E+02 -.470E+02 -.115E+02 -.358E+02 0.481E+02 0.119E+02 0.471E+00 -.110E+01 -.331E+00 0.446E-03 0.710E-04 0.736E-04
-.289E+02 -.315E+02 -.229E+02 0.305E+02 0.345E+02 0.259E+02 -.157E+01 -.297E+01 -.295E+01 0.243E-03 -.260E-03 0.235E-03
0.107E+03 -.650E+02 -.267E+01 -.109E+03 0.668E+02 0.139E+01 0.231E+01 -.180E+01 0.128E+01 0.243E-02 0.701E-03 -.197E-02
0.991E+02 -.194E+02 -.290E+02 -.100E+03 0.194E+02 0.282E+02 0.895E+00 0.103E-01 0.759E+00 0.135E-02 0.570E-03 -.218E-02
0.297E+02 0.530E+02 -.663E+02 -.293E+02 -.543E+02 0.661E+02 -.383E+00 0.126E+01 0.108E+00 0.909E-04 -.130E-03 0.279E-03
-.470E+02 0.838E+02 -.779E+02 0.495E+02 -.860E+02 0.796E+02 -.247E+01 0.216E+01 -.167E+01 -.143E-02 -.173E-02 0.171E-02
0.833E+02 0.261E+02 -.414E+02 -.854E+02 -.291E+02 0.390E+02 0.205E+01 0.298E+01 0.247E+01 0.364E-03 -.171E-03 -.111E-02
0.661E+02 0.170E+02 -.500E+02 -.674E+02 -.207E+02 0.483E+02 0.129E+01 0.373E+01 0.172E+01 0.257E-02 0.500E-03 -.459E-02
0.791E+02 -.562E+02 -.587E+02 -.750E+02 0.617E+02 0.596E+02 -.419E+01 -.548E+01 -.867E+00 0.202E-02 -.748E-03 -.234E-02
0.273E+02 0.595E+02 -.143E+03 -.269E+02 -.609E+02 0.145E+03 -.406E+00 0.133E+01 -.253E+01 0.178E-02 0.272E-03 0.216E-03
-.397E+02 0.546E+02 -.126E+03 0.408E+02 -.551E+02 0.128E+03 -.107E+01 0.479E+00 -.148E+01 0.128E-02 -.941E-03 0.100E-02
0.709E+02 0.123E+02 -.310E+01 -.763E+02 -.170E+02 0.285E+01 0.541E+01 0.469E+01 0.249E+00 0.226E-02 0.183E-04 -.189E-02
0.116E+03 -.867E+02 0.779E+02 -.117E+03 0.893E+02 -.801E+02 0.619E+00 -.260E+01 0.216E+01 0.373E-02 -.186E-02 -.657E-02
0.135E+03 -.807E+02 0.662E+02 -.136E+03 0.817E+02 -.683E+02 0.106E+01 -.963E+00 0.206E+01 0.433E-02 -.275E-02 -.612E-02
-.419E+02 -.898E+01 -.551E+02 0.436E+02 0.112E+02 0.616E+02 -.169E+01 -.222E+01 -.640E+01 0.249E-03 0.324E-04 -.129E-02
-.163E+03 0.304E+01 0.271E+01 0.165E+03 -.368E+01 -.386E+01 -.202E+01 0.642E+00 0.115E+01 0.332E-02 -.848E-03 0.807E-03
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.245E+02 -.219E+01 0.390E+00 -.125E+00 0.296E-02 -.198E-02 0.244E-03
-.767E+02 -.300E+02 0.199E+02 0.760E+02 0.291E+02 -.264E+02 0.701E+00 0.977E+00 0.651E+01 0.798E-03 -.638E-04 0.148E-02
0.807E+02 -.511E+02 -.400E+02 -.821E+02 0.516E+02 0.407E+02 0.142E+01 -.495E+00 -.662E+00 -.176E-02 0.156E-02 0.201E-03
0.130E+03 -.104E+02 -.152E+02 -.132E+03 0.107E+02 0.149E+02 0.213E+01 -.254E+00 0.312E+00 -.940E-03 0.237E-02 0.737E-03
-.295E+02 -.788E+01 -.351E+02 0.293E+02 0.986E+01 0.390E+02 0.226E+00 -.198E+01 -.389E+01 -.126E-02 -.370E-03 0.152E-03
0.483E+02 0.301E+02 0.862E+01 -.492E+02 -.304E+02 -.764E+01 0.839E+00 0.308E+00 -.994E+00 -.691E-03 -.858E-03 0.296E-04
-.522E+02 -.604E+02 0.582E+02 0.528E+02 0.614E+02 -.578E+02 -.629E+00 -.957E+00 -.468E+00 0.135E-02 -.163E-02 -.235E-03
-.404E+02 -.481E+02 0.125E+02 0.396E+02 0.488E+02 -.846E+01 0.744E+00 -.690E+00 -.410E+01 0.251E-02 -.142E-02 0.750E-03
-.103E+03 -.785E+02 0.989E+02 0.105E+03 0.803E+02 -.990E+02 -.244E+01 -.184E+01 0.127E+00 0.790E-03 -.202E-02 0.584E-03
-.194E+02 -.180E+02 0.920E+02 0.202E+02 0.179E+02 -.926E+02 -.775E+00 0.693E-01 0.620E+00 -.760E-03 -.347E-03 -.143E-02
0.114E+03 0.446E+02 0.797E+02 -.115E+03 -.453E+02 -.800E+02 0.905E+00 0.691E+00 0.309E+00 -.136E-02 0.120E-02 -.712E-03
0.139E+03 0.830E+02 0.270E+02 -.141E+03 -.853E+02 -.267E+02 0.258E+01 0.223E+01 -.256E+00 -.131E-02 -.215E-03 -.108E-02
0.747E+02 0.289E+02 0.626E+02 -.734E+02 -.300E+02 -.661E+02 -.122E+01 0.116E+01 0.360E+01 -.200E-02 -.110E-03 -.135E-02
-.179E+02 -.452E+02 0.118E+02 0.169E+02 0.486E+02 -.163E+02 0.986E+00 -.339E+01 0.451E+01 0.175E-03 -.603E-03 -.982E-03
0.370E+02 -.162E+02 -.693E+02 -.387E+02 0.179E+02 0.750E+02 0.171E+01 -.174E+01 -.572E+01 -.185E-02 0.609E-04 -.109E-02
0.161E+03 0.214E+02 0.501E+01 -.163E+03 -.221E+02 -.652E+01 0.242E+01 0.745E+00 0.155E+01 -.219E-02 0.751E-03 -.227E-02
0.157E+03 0.159E+02 -.276E+02 -.159E+03 -.166E+02 0.273E+02 0.153E+01 0.614E+00 0.253E+00 -.268E-02 0.127E-02 -.934E-03
-.152E+02 -.377E+02 -.257E+02 0.169E+02 0.359E+02 0.185E+02 -.177E+01 0.180E+01 0.727E+01 -.785E-03 0.119E-03 -.118E-02
-.151E+03 -.861E+02 -.125E+03 0.153E+03 0.868E+02 0.126E+03 -.170E+01 -.708E+00 -.885E+00 -.494E-03 0.313E-04 0.897E-04
-.145E+03 -.394E+02 -.997E+02 0.147E+03 0.391E+02 0.100E+03 -.227E+01 0.276E+00 -.342E+00 -.403E-03 -.277E-03 0.121E-03
0.286E+01 -.252E+02 -.153E+02 -.887E+01 0.287E+02 0.177E+02 0.602E+01 -.344E+01 -.244E+01 -.317E-02 0.564E-03 0.721E-03
0.373E+02 -.372E+02 0.105E+03 -.378E+02 0.378E+02 -.107E+03 0.474E+00 -.548E+00 0.262E+01 -.300E-02 0.154E-04 -.874E-03
0.973E+02 -.623E+02 0.128E+03 -.982E+02 0.632E+02 -.129E+03 0.885E+00 -.924E+00 0.110E+01 -.208E-02 0.277E-03 -.234E-02
0.307E+02 0.406E+02 0.479E+02 -.271E+02 -.445E+02 -.510E+02 -.365E+01 0.388E+01 0.303E+01 -.183E-02 0.506E-03 -.360E-03
-.173E+02 0.506E+02 -.115E+03 0.172E+02 -.504E+02 0.116E+03 0.214E-01 -.193E+00 -.940E+00 -.613E-03 0.110E-02 0.147E-03
-.762E+02 0.542E+02 -.952E+02 0.772E+02 -.550E+02 0.963E+02 -.981E+00 0.787E+00 -.114E+01 -.118E-02 0.970E-03 -.203E-02
0.561E+02 -.144E+01 0.404E+02 -.578E+02 0.414E+01 -.376E+02 0.167E+01 -.270E+01 -.281E+01 -.374E-03 0.860E-04 -.528E-03
0.830E+02 0.514E+02 0.436E+02 -.841E+02 -.519E+02 -.432E+02 0.111E+01 0.554E+00 -.404E+00 -.181E-02 0.301E-03 -.146E-02
-.298E+02 -.229E+02 0.199E+02 0.300E+02 0.239E+02 -.193E+02 -.153E+00 -.959E+00 -.662E+00 -.146E-02 0.152E-03 -.181E-02
0.394E+02 -.102E+02 0.205E+02 -.419E+02 0.119E+02 -.175E+02 0.245E+01 -.176E+01 -.306E+01 -.148E-02 -.404E-04 -.874E-05
-.117E+03 -.447E+02 -.459E+01 0.119E+03 0.468E+02 0.452E+01 -.266E+01 -.213E+01 0.556E-01 -.213E-02 0.128E-02 0.459E-03
-.790E+02 0.192E+02 -.191E+02 0.801E+02 -.190E+02 0.188E+02 -.109E+01 -.252E+00 0.358E+00 0.492E-03 -.945E-04 -.111E-02
0.583E+02 0.929E+02 0.284E+00 -.589E+02 -.937E+02 -.103E+01 0.570E+00 0.769E+00 0.731E+00 -.148E-02 -.159E-03 0.159E-03
0.139E+03 0.971E+02 0.389E+02 -.142E+03 -.989E+02 -.391E+02 0.239E+01 0.178E+01 0.202E+00 -.124E-02 -.751E-03 -.139E-02
-.745E+01 0.757E+02 0.303E+01 0.992E+01 -.779E+02 -.572E+01 -.247E+01 0.225E+01 0.270E+01 -.734E-03 -.421E-04 -.576E-03
-.527E+02 0.451E+02 -.440E+02 0.539E+02 -.480E+02 0.410E+02 -.120E+01 0.290E+01 0.293E+01 -.485E-03 0.574E-03 -.150E-02
-.185E+02 0.133E+01 -.749E+02 0.155E+02 0.399E+01 0.770E+02 0.300E+01 -.532E+01 -.211E+01 -.503E-03 -.114E-02 -.362E-03
0.770E+02 0.657E+02 0.535E+02 -.788E+02 -.674E+02 -.550E+02 0.177E+01 0.164E+01 0.148E+01 -.315E-02 -.817E-03 -.258E-02
0.718E+02 0.627E+02 0.149E+02 -.739E+02 -.635E+02 -.152E+02 0.207E+01 0.820E+00 0.323E+00 -.174E-02 -.180E-02 -.160E-02
-.746E+02 0.337E+02 -.643E+02 0.779E+02 -.403E+02 0.629E+02 -.329E+01 0.657E+01 0.135E+01 -.365E-03 -.108E-02 0.180E-03
-.144E+03 -.660E+02 -.145E+03 0.146E+03 0.672E+02 0.145E+03 -.170E+01 -.119E+01 -.874E+00 -.147E-02 -.117E-02 0.665E-03
-.154E+03 -.240E+02 -.147E+03 0.157E+03 0.241E+02 0.149E+03 -.256E+01 -.121E+00 -.147E+01 -.142E-02 -.151E-02 -.328E-03
-.471E+02 -.560E+02 0.330E+02 0.441E+02 0.559E+02 -.368E+02 0.298E+01 0.802E-01 0.388E+01 0.323E-02 -.421E-02 -.294E-02
0.648E+00 -.716E+02 -.463E+02 0.417E-01 0.728E+02 0.483E+02 -.693E+00 -.122E+01 -.198E+01 0.279E-02 0.309E-03 -.333E-02
0.118E+03 0.184E+01 0.133E+02 -.120E+03 -.294E+01 -.126E+02 0.199E+01 0.111E+01 -.763E+00 0.224E-02 -.230E-03 0.403E-03
-.212E+02 0.853E+01 0.831E+02 0.249E+02 -.120E+02 -.794E+02 -.370E+01 0.347E+01 -.360E+01 0.187E-02 0.337E-03 -.213E-02
-.842E+02 -.706E+02 0.157E+03 0.858E+02 0.712E+02 -.158E+03 -.160E+01 -.605E+00 0.142E+01 0.212E-02 -.254E-02 -.237E-02
-.135E+03 -.560E+02 0.697E+02 0.138E+03 0.558E+02 -.699E+02 -.315E+01 0.171E+00 0.136E+00 0.261E-03 -.362E-02 -.272E-02
0.408E+02 -.233E+02 0.556E+02 -.413E+02 0.277E+02 -.581E+02 0.580E+00 -.440E+01 0.251E+01 -.406E-03 0.114E-02 0.366E-03
0.972E+01 -.262E+02 -.194E+02 -.104E+02 0.277E+02 0.194E+02 0.702E+00 -.151E+01 0.515E-01 -.576E-03 0.826E-03 0.121E-02
-.761E+02 0.752E+01 0.111E+03 0.761E+02 -.663E+01 -.112E+03 -.685E-01 -.880E+00 0.140E+01 -.830E-03 0.132E-03 0.268E-03
-.157E+02 -.256E+02 0.961E+02 0.134E+02 0.296E+02 -.977E+02 0.233E+01 -.401E+01 0.157E+01 -.619E-03 -.970E-03 0.166E-03
-.132E+03 0.541E+02 0.166E+03 0.132E+03 -.547E+02 -.169E+03 -.880E+00 0.591E+00 0.296E+01 -.155E-02 0.146E-03 0.779E-03
-.104E+03 0.532E+02 0.797E+02 0.105E+03 -.540E+02 -.804E+02 -.522E+00 0.733E+00 0.715E+00 -.317E-03 0.781E-03 0.735E-03
-.443E+02 -.359E+01 -.804E+02 0.445E+02 0.326E+01 0.812E+02 -.195E+00 0.307E+00 -.828E+00 -.351E-03 0.199E-02 0.107E-02
0.244E+02 -.376E+02 -.135E+03 -.260E+02 0.385E+02 0.138E+03 0.161E+01 -.876E+00 -.267E+01 0.597E-04 0.745E-03 0.204E-02
-.178E+02 0.202E+02 -.455E+02 0.201E+02 -.238E+02 0.466E+02 -.225E+01 0.360E+01 -.112E+01 -.134E-02 -.607E-03 0.102E-04
-.275E+02 0.708E+02 0.367E+02 0.300E+02 -.738E+02 -.343E+02 -.252E+01 0.304E+01 -.235E+01 -.117E-02 0.180E-03 0.829E-03
0.402E+02 -.337E+02 0.620E+02 -.433E+02 0.387E+02 -.643E+02 0.315E+01 -.490E+01 0.234E+01 -.133E-02 -.132E-02 0.194E-02
0.658E+02 0.831E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.603E+00 0.163E+01 0.112E+01 -.155E-02 -.194E-03 0.185E-02
0.832E+02 0.478E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.988E+00 0.850E+00 0.173E+01 0.545E-03 0.167E-02 0.195E-02
0.181E+02 0.144E+02 0.308E+02 -.137E+02 -.199E+02 -.294E+02 -.431E+01 0.552E+01 -.134E+01 0.534E-03 0.142E-02 -.838E-03
-.946E+01 -.110E+03 -.659E+02 0.976E+01 0.112E+03 0.671E+02 -.303E+00 -.191E+01 -.126E+01 -.202E-03 0.231E-03 -.832E-03
-.455E+02 -.961E+02 -.717E+02 0.464E+02 0.968E+02 0.730E+02 -.911E+00 -.695E+00 -.135E+01 -.867E-03 -.106E-03 0.138E-02
0.633E+02 -.346E+01 0.328E+02 -.674E+02 0.538E+01 -.392E+02 0.408E+01 -.192E+01 0.648E+01 0.125E-02 0.123E-02 0.174E-02
0.113E+03 -.479E+02 -.868E+02 -.115E+03 0.489E+02 0.887E+02 0.187E+01 -.993E+00 -.191E+01 0.290E-02 0.193E-02 0.193E-02
0.109E+03 -.739E+02 -.419E+02 -.110E+03 0.746E+02 0.416E+02 0.974E+00 -.687E+00 0.331E+00 0.220E-02 0.112E-03 0.128E-02
0.463E+02 -.439E+02 0.303E+02 -.476E+02 0.447E+02 -.321E+02 0.128E+01 -.842E+00 0.176E+01 -.581E-03 -.164E-02 0.187E-02
-.269E+02 0.446E+02 0.590E+02 0.266E+02 -.443E+02 -.601E+02 0.321E+00 -.215E+00 0.111E+01 -.204E-02 -.263E-02 0.233E-02
-.612E+02 0.714E+02 0.544E+02 0.623E+02 -.719E+02 -.557E+02 -.106E+01 0.454E+00 0.124E+01 -.807E-03 -.109E-02 0.117E-02
0.109E+03 0.547E+01 0.623E+02 -.114E+03 -.523E+01 -.638E+02 0.509E+01 -.236E+00 0.141E+01 -.551E-03 -.285E-02 0.202E-02
-.131E+03 0.356E+02 -.785E+01 0.139E+03 -.368E+02 0.676E+01 -.831E+01 0.117E+01 0.108E+01 0.995E-03 0.797E-03 0.343E-02
-.408E+02 0.386E+02 0.491E+02 0.426E+02 -.402E+02 -.521E+02 -.176E+01 0.161E+01 0.303E+01 -.156E-02 -.328E-03 0.247E-02
0.833E+02 -.723E+02 -.120E+03 -.844E+02 0.747E+02 0.125E+03 0.109E+01 -.248E+01 -.472E+01 0.485E-03 -.719E-03 -.446E-02
-.967E+02 -.141E+02 0.728E+02 0.100E+03 0.130E+02 -.751E+02 -.355E+01 0.107E+01 0.234E+01 0.148E-02 -.241E-02 -.130E-02
0.707E+02 0.887E+00 -.744E+02 -.692E+02 -.229E+01 0.764E+02 -.158E+01 0.139E+01 -.199E+01 -.216E-02 0.498E-03 0.130E-02
0.314E+02 0.619E+02 0.117E+03 -.332E+02 -.636E+02 -.121E+03 0.173E+01 0.168E+01 0.360E+01 -.346E-02 0.108E-02 -.295E-03
-.596E+00 0.222E+02 -.136E+03 0.980E+00 -.227E+02 0.141E+03 -.386E+00 0.505E+00 -.543E+01 -.279E-02 -.171E-02 -.755E-03
0.971E+01 0.889E+02 0.825E+02 -.126E+02 -.956E+02 -.848E+02 0.290E+01 0.675E+01 0.228E+01 0.203E-03 -.115E-02 -.107E-02
0.655E+02 -.286E+02 0.682E+02 -.665E+02 0.293E+02 -.700E+02 0.110E+01 -.605E+00 0.178E+01 -.407E-02 0.217E-03 0.288E-02
0.133E+03 0.914E+01 0.200E+02 -.158E+03 -.243E+02 0.101E+02 0.246E+02 0.152E+02 -.301E+02 0.231E-02 0.748E-02 -.393E-02
0.642E+02 0.174E+03 -.168E+03 -.839E+02 -.224E+03 0.181E+03 0.197E+02 0.498E+02 -.124E+02 0.235E-02 -.167E-02 -.115E-03
0.702E+02 -.186E+03 0.238E+03 -.805E+02 0.227E+03 -.273E+03 0.103E+02 -.412E+02 0.351E+02 -.369E-02 -.552E-02 -.896E-02
-.271E+02 0.286E+03 -.142E+03 0.360E+02 -.329E+03 0.176E+03 -.891E+01 0.432E+02 -.347E+02 -.551E-02 0.664E-02 0.102E-01
-.169E+03 -.277E+03 0.224E+02 0.183E+03 0.331E+03 -.298E+02 -.139E+02 -.534E+02 0.734E+01 -.676E-03 0.334E-03 0.600E-02
-.645E+02 -.242E+02 0.106E+03 0.847E+02 0.365E+02 -.143E+03 -.201E+02 -.123E+02 0.375E+02 0.426E-02 0.257E-02 0.278E-02
-.106E+03 0.248E+03 -.119E+03 0.134E+03 -.295E+03 0.135E+03 -.276E+02 0.473E+02 -.159E+02 -.235E-02 -.305E-02 0.101E-01
0.159E+03 -.644E+02 0.175E+03 -.197E+03 0.810E+02 -.211E+03 0.382E+02 -.166E+02 0.361E+02 0.692E-02 -.214E-02 -.173E-02
-.116E+03 0.831E+02 -.250E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 0.299E-02 0.432E-02 -.590E-03
0.181E+03 -.205E+03 -.974E+02 -.214E+03 0.249E+03 0.879E+02 0.326E+02 -.442E+02 0.950E+01 0.853E-02 0.800E-02 -.220E-01
-.156E+03 -.248E+02 -.143E+03 0.187E+03 0.172E+02 0.171E+03 -.311E+02 0.769E+01 -.279E+02 -.468E-02 -.181E-02 -.680E-02
-.201E+02 0.215E+03 0.115E+02 -.701E+01 -.261E+03 -.216E+02 0.271E+02 0.458E+02 0.102E+02 -.551E-02 0.407E-02 -.252E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.345E+02 0.227E+02 0.921E-02 -.931E-02 0.669E-03
0.347E+03 0.131E+03 0.856E+01 -.397E+03 -.151E+03 0.114E+01 0.501E+02 0.200E+02 -.970E+01 0.116E-02 0.134E-02 -.125E-02
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.303E+03 -.318E+02 -.334E+01 -.407E+02 0.162E-01 -.195E-01 -.791E-02
-.212E+03 -.567E+02 -.195E+03 0.233E+03 0.828E+02 0.220E+03 -.210E+02 -.262E+02 -.250E+02 -.124E-03 -.392E-02 -.152E-02
0.241E+03 0.233E+03 0.156E+03 -.275E+03 -.277E+03 -.169E+03 0.335E+02 0.444E+02 0.131E+02 0.516E-03 -.279E-02 0.320E-02
-.112E+03 -.666E+02 0.193E+03 0.157E+03 0.919E+02 -.212E+03 -.442E+02 -.253E+02 0.196E+02 0.290E-02 -.158E-03 0.321E-02
0.218E+03 0.160E+03 0.156E+02 -.268E+03 -.179E+03 -.627E+01 0.506E+02 0.187E+02 -.931E+01 0.860E-03 0.259E-02 -.172E-02
-.283E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.382E+02 -.156E+02 -.146E-02 0.103E-01 -.823E-02
0.112E+03 -.969E+02 -.951E+02 -.120E+03 0.125E+03 0.128E+03 0.820E+01 -.277E+02 -.330E+02 0.925E-02 0.537E-02 -.425E-02
0.219E+03 0.545E+02 -.135E+03 -.245E+03 -.650E+02 0.180E+03 0.254E+02 0.104E+02 -.454E+02 0.518E-03 0.184E-02 0.313E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.223E-02 -.577E-02 -.112E-02
0.890E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.269E+02 -.411E+02 -.642E-02 -.729E-02 0.160E-02
-.124E+02 0.815E+02 0.275E+03 0.196E+02 -.808E+02 -.330E+03 -.721E+01 -.680E+00 0.558E+02 -.408E-02 0.367E-03 0.266E-02
-.107E+02 -.423E+02 0.239E+01 0.109E+02 0.479E+02 -.467E+01 -.220E+00 -.554E+01 0.228E+01 0.386E-03 0.470E-04 -.338E-03
-.432E+01 0.566E+02 -.477E+02 0.379E+01 -.619E+02 0.501E+02 0.527E+00 0.534E+01 -.247E+01 0.518E-04 0.181E-03 0.590E-03
-.425E+02 -.143E+02 0.545E+02 0.459E+02 0.158E+02 -.591E+02 -.338E+01 -.147E+01 0.456E+01 0.456E-04 0.260E-03 0.435E-03
-.246E+02 -.425E+02 0.189E+02 0.285E+02 0.469E+02 -.184E+02 -.386E+01 -.438E+01 -.440E+00 0.389E-04 0.234E-03 -.350E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.217E+02 0.243E+02 0.361E+01 0.112E+01 -.437E+01 -.163E-03 0.963E-03 0.136E-03
0.568E+02 0.468E+02 -.292E+01 -.607E+02 -.510E+02 0.237E+01 0.396E+01 0.424E+01 0.555E+00 -.319E-03 0.423E-03 0.241E-03
-.350E+02 0.259E+02 0.194E+02 0.386E+02 -.303E+02 -.212E+02 -.361E+01 0.432E+01 0.180E+01 0.451E-03 0.330E-03 -.251E-05
-.641E+02 -.479E+01 -.138E+01 0.700E+02 0.498E+01 0.194E+01 -.584E+01 -.179E+00 -.561E+00 -.112E-03 0.201E-03 0.322E-03
0.291E+02 -.352E+02 -.115E+02 -.324E+02 0.394E+02 0.137E+02 0.335E+01 -.421E+01 -.227E+01 0.531E-04 0.192E-04 0.197E-03
0.442E+02 0.768E+00 0.175E+02 -.500E+02 -.158E+01 -.175E+02 0.579E+01 0.813E+00 0.209E-01 -.414E-04 0.405E-03 -.120E-03
0.398E+02 -.230E+02 0.244E+01 -.440E+02 0.264E+02 -.500E+01 0.413E+01 -.337E+01 0.255E+01 0.534E-03 0.318E-03 -.355E-03
-.238E+02 0.314E+02 -.250E+02 0.281E+02 -.347E+02 0.275E+02 -.427E+01 0.331E+01 -.252E+01 -.455E-03 -.154E-03 0.460E-03
-.220E+01 0.380E+02 -.615E+02 0.231E+01 -.425E+02 0.655E+02 -.999E-01 0.449E+01 -.397E+01 0.320E-03 0.752E-05 0.368E-03
-.431E+02 0.232E+02 -.560E+02 0.471E+02 -.235E+02 0.602E+02 -.407E+01 0.243E+00 -.416E+01 0.230E-03 0.216E-03 0.197E-03
0.323E+02 -.252E+02 0.334E+02 -.326E+02 0.299E+02 -.371E+02 0.251E+00 -.470E+01 0.371E+01 0.852E-03 -.424E-03 -.873E-03
0.408E+02 -.274E+02 0.352E+02 -.451E+02 0.279E+02 -.391E+02 0.437E+01 -.585E+00 0.393E+01 0.652E-03 -.432E-03 -.132E-02
-.562E+02 0.227E+01 0.158E+02 0.606E+02 -.366E+01 -.194E+02 -.433E+01 0.139E+01 0.370E+01 0.416E-03 -.841E-04 0.444E-03
-.712E+02 -.906E+01 -.118E+02 0.768E+02 0.924E+01 0.135E+02 -.561E+01 -.185E+00 -.166E+01 0.151E-03 -.437E-03 0.187E-03
0.456E+02 -.287E+02 -.235E+02 -.499E+02 0.302E+02 0.271E+02 0.432E+01 -.157E+01 -.357E+01 -.142E-03 0.118E-03 -.841E-04
0.753E+02 -.219E+01 0.937E+01 -.809E+02 0.181E+01 -.110E+02 0.560E+01 0.374E+00 0.166E+01 -.263E-03 0.473E-03 0.163E-03
-.522E+02 -.365E+02 0.301E+02 0.569E+02 0.401E+02 -.303E+02 -.470E+01 -.359E+01 0.250E+00 0.590E-03 -.233E-03 0.104E-03
0.487E+02 0.327E+02 -.591E+01 -.534E+02 -.364E+02 0.613E+01 0.470E+01 0.361E+01 -.222E+00 0.151E-03 0.954E-04 -.236E-03
0.657E+02 0.178E+02 0.129E+02 -.699E+02 -.200E+02 -.166E+02 0.416E+01 0.218E+01 0.376E+01 -.251E-03 0.358E-03 -.998E-04
0.656E+02 0.126E+02 -.847E+01 -.712E+02 -.128E+02 0.999E+01 0.557E+01 0.243E+00 -.153E+01 -.634E-03 0.198E-03 -.473E-03
-.622E+02 -.321E+02 -.496E+02 0.662E+02 0.338E+02 0.535E+02 -.401E+01 -.167E+01 -.385E+01 0.184E-03 0.136E-03 0.149E-03
-.713E+02 -.845E+01 -.317E+02 0.771E+02 0.821E+01 0.304E+02 -.576E+01 0.244E+00 0.129E+01 0.232E-03 -.803E-04 -.311E-04
0.118E+02 -.698E+01 0.423E+02 -.111E+02 0.728E+01 -.482E+02 -.746E+00 -.292E+00 0.588E+01 -.841E-03 -.289E-04 -.302E-03
0.486E+02 -.339E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.386E+01 -.281E+01 0.330E+01 -.281E-03 -.839E-04 0.101E-03
-.186E+01 0.147E+02 -.596E+02 0.140E+01 -.145E+02 0.653E+02 0.469E+00 -.223E+00 -.569E+01 -.101E-03 0.301E-03 0.562E-04
-.377E+02 0.289E+02 -.384E+02 0.417E+02 -.315E+02 0.416E+02 -.400E+01 0.266E+01 -.318E+01 0.271E-03 -.143E-03 -.606E-04
-.405E+02 -.253E+02 -.978E+01 0.452E+02 0.289E+02 0.989E+01 -.472E+01 -.361E+01 -.112E+00 -.927E-04 0.433E-03 0.177E-03
0.557E+02 0.323E+02 0.184E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.123E+00 0.155E-03 -.191E-04 -.252E-03
0.414E+02 0.312E+02 0.389E+02 -.446E+02 -.356E+02 -.413E+02 0.321E+01 0.444E+01 0.245E+01 -.389E-03 0.411E-03 -.418E-03
0.479E+02 0.297E+02 0.115E+02 -.537E+02 -.297E+02 -.124E+02 0.588E+01 0.530E-01 0.855E+00 0.295E-04 -.427E-03 -.341E-03
-.456E+02 -.333E+02 -.478E+02 0.484E+02 0.376E+02 0.506E+02 -.280E+01 -.428E+01 -.279E+01 0.103E-03 0.159E-03 0.307E-03
-.681E+02 -.700E+01 -.524E+02 0.739E+02 0.635E+01 0.539E+02 -.577E+01 0.642E+00 -.153E+01 0.786E-04 -.639E-03 -.363E-03
0.580E+01 -.262E+02 -.577E+02 -.747E+01 0.279E+02 0.629E+02 0.168E+01 -.167E+01 -.516E+01 0.399E-03 0.429E-03 0.544E-03
0.734E+02 0.115E+02 -.173E+00 -.791E+02 -.122E+02 0.132E+01 0.572E+01 0.794E+00 -.115E+01 -.113E-03 -.766E-05 0.148E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.706E+02 -.151E+01 -.251E+01 0.515E+01 0.224E-03 -.493E-03 -.243E-03
-.415E+02 -.184E+02 0.146E+02 0.472E+02 0.195E+02 -.156E+02 -.576E+01 -.109E+01 0.100E+01 -.231E-03 -.522E-03 -.670E-03
-.407E+02 0.216E+02 0.635E+02 0.430E+02 -.230E+02 -.688E+02 -.232E+01 0.135E+01 0.526E+01 -.326E-03 -.724E-04 -.117E-03
0.245E+02 -.178E+02 -.569E+02 -.269E+02 0.191E+02 0.621E+02 0.242E+01 -.136E+01 -.521E+01 0.164E-03 0.144E-04 0.145E-03
0.230E+02 0.500E+02 0.549E+02 -.231E+02 -.550E+02 -.579E+02 0.572E-01 0.504E+01 0.298E+01 -.142E-03 -.985E-04 0.601E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.353E+01 0.632E+00 0.463E+01 -.592E-04 0.361E-03 0.149E-03
-.243E+00 -.462E+02 -.372E+02 0.136E+00 0.513E+02 0.401E+02 0.113E+00 -.507E+01 -.293E+01 0.106E-04 -.332E-03 -.211E-03
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.497E+00 -.477E+01 -.322E-03 -.197E-03 -.927E-04
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.172E+02 0.499E+02 0.205E+01 -.136E+01 -.536E+01 0.107E-02 0.381E-04 -.249E-03
0.442E+02 -.294E+02 -.178E+02 -.491E+02 0.325E+02 0.183E+02 0.482E+01 -.310E+01 -.463E+00 0.508E-03 -.750E-04 0.628E-03
-.142E+02 0.259E+02 0.250E+02 0.164E+02 -.274E+02 -.301E+02 -.219E+01 0.150E+01 0.508E+01 -.525E-03 -.525E-03 0.263E-03
-.400E+02 0.358E+02 0.211E+02 0.450E+02 -.388E+02 -.216E+02 -.495E+01 0.291E+01 0.498E+00 -.569E-03 0.337E-04 0.112E-03
0.558E+02 0.265E+01 0.315E+02 -.614E+02 -.450E+01 -.358E+02 0.556E+01 0.185E+01 0.433E+01 -.162E-03 -.288E-03 0.904E-04
0.100E+02 -.184E+02 0.175E+02 -.130E+02 0.202E+02 -.223E+02 0.293E+01 -.182E+01 0.484E+01 -.356E-03 -.210E-03 0.422E-03
-----------------------------------------------------------------------------------------------
0.868E+01 0.494E+01 0.605E+02 -.265E-12 -.121E-11 0.153E-12 -.872E+01 -.494E+01 -.603E+02 0.153E-01 -.200E-01 -.576E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67096 5.98765 11.87955 0.006126 0.002765 -0.000557
0.30188 6.68484 12.47523 -0.004552 -0.001696 -0.001444
0.39073 7.95793 11.89348 0.003252 0.001997 0.004413
12.84770 8.07308 10.86345 -0.002099 0.002351 -0.008524
1.31620 8.90081 12.32616 0.005769 0.003354 0.003064
2.12992 8.48619 13.37425 -0.005679 -0.002439 -0.004807
2.05440 7.20407 0.46664 0.004622 0.000464 0.005712
1.14418 6.25210 0.02355 -0.005964 -0.000853 -0.001545
2.90524 7.17503 1.68414 -0.005882 0.007284 -0.004845
3.02453 9.31738 0.74421 -0.004694 -0.004087 -0.002515
3.67114 9.07074 3.11005 0.017214 0.018470 0.009620
4.61097 10.09033 3.24778 -0.000954 0.007042 0.012470
4.70228 10.80418 4.44436 0.001848 0.004677 0.002292
3.84597 10.47779 5.49450 0.007440 0.002067 -0.008015
2.91195 9.44189 5.36444 -0.000420 0.008426 0.010890
2.82412 8.73939 4.17682 -0.002579 0.000881 -0.002376
4.49252 12.27993 7.01469 0.004936 -0.005401 -0.000024
5.88107 12.37916 7.04956 -0.007086 0.017507 0.010988
6.46259 0.03559 7.62861 0.000753 0.000969 0.002310
5.65269 1.04365 8.15535 0.002318 -0.007415 -0.000143
4.25970 0.95055 8.07738 0.011796 -0.004919 -0.001042
3.68558 13.30162 7.50308 0.008835 0.002195 0.003294
7.21195 2.06610 9.84996 -0.003526 -0.022991 -0.008905
7.33269 3.43512 10.42042 -0.011038 0.002888 -0.007457
6.37390 4.25056 9.81094 -0.002287 0.007628 0.000683
5.68156 3.45339 8.77590 0.004454 -0.001795 -0.002796
6.17602 5.58326 10.15941 0.000555 -0.006815 -0.005713
7.05452 6.06428 11.12184 -0.003152 0.004973 -0.003298
8.03133 5.25583 11.70842 0.000710 0.001607 -0.001692
8.19556 3.91003 11.40132 -0.002721 0.016692 0.008896
8.89001 6.10884 12.55708 0.004146 -0.004662 0.009133
7.25421 7.45790 11.60009 -0.011458 0.019106 -0.003944
9.31791 8.56541 12.54569 0.011203 0.006054 0.001248
10.31803 8.50506 0.05220 -0.015143 -0.013479 -0.001056
11.31096 9.47465 0.08320 0.007031 0.010757 0.004208
11.28605 10.52825 12.64368 -0.002445 -0.002020 -0.001747
10.25395 10.63416 11.71185 0.006802 -0.008774 0.004084
9.27167 9.65086 11.65577 -0.005850 -0.005700 -0.006203
12.64295 11.96807 0.42303 0.012197 0.011007 0.016076
0.44483 12.09728 0.79777 0.005284 0.000790 0.010206
0.76514 12.49602 2.10143 -0.002791 0.000542 0.003417
13.27371 12.79881 2.99439 -0.005340 -0.000648 -0.003901
11.93907 12.77713 2.56482 0.013337 -0.002851 -0.011755
11.61895 12.34799 1.29290 0.003131 0.002475 0.011327
12.61722 12.31917 5.28798 -0.001971 0.001737 -0.003302
12.67742 13.02951 6.57049 0.018808 0.017720 -0.013595
0.19817 0.47371 6.50618 0.000530 0.011839 0.016760
0.67952 0.52644 5.08126 0.004357 -0.009253 -0.014373
0.61984 1.16262 7.64118 -0.005246 -0.004224 0.002681
13.38526 0.96192 8.78951 0.012439 0.004346 0.000983
12.21899 0.20217 8.76413 0.007018 0.002882 -0.009640
11.85260 12.89161 7.67464 0.003762 0.003137 0.004855
11.52132 0.31170 10.05684 0.006591 0.005854 0.019361
0.04677 1.48914 10.20410 0.013428 0.005888 -0.006916
11.98409 1.47637 12.21715 0.009983 0.002038 -0.006255
10.63302 1.48900 12.60999 -0.026152 0.015758 0.038461
10.26143 1.93561 0.40718 -0.000381 -0.005051 -0.018705
11.22832 2.40222 1.29918 0.012209 -0.005734 -0.016190
12.57570 2.36641 0.93105 0.009504 -0.006269 -0.020290
12.95477 1.89523 13.14692 -0.002953 0.010960 0.023865
9.82654 3.39341 3.05846 0.006667 0.000115 -0.018223
8.87465 4.03528 2.25823 0.003422 -0.005308 0.002838
7.80764 4.71442 2.85386 -0.007718 0.004132 0.010374
7.68133 4.75638 4.24136 0.004974 -0.004726 -0.028993
8.62870 4.09682 5.03777 -0.019944 0.013807 -0.010189
9.68976 3.41558 4.45481 0.004334 -0.005202 -0.002693
5.44351 5.37628 5.40528 -0.008386 0.003003 -0.002876
5.16205 6.51645 6.35179 0.008561 0.009228 -0.000965
6.27094 7.37155 6.34688 -0.011758 0.009891 0.018621
7.22095 6.88355 5.32478 0.003608 0.006863 -0.008751
6.41188 8.45260 7.21420 0.007785 -0.012235 -0.017291
5.33851 8.65887 8.06827 -0.021237 0.003934 0.011958
4.18517 7.87257 8.02514 0.006068 -0.006104 -0.014438
4.06510 6.76829 7.17704 -0.001586 0.012653 0.010864
3.18038 8.49611 8.93390 -0.001543 0.003703 0.010970
5.13599 9.75948 9.04040 0.022813 0.022926 0.010157
3.06982 10.78690 10.00787 -0.015394 -0.008417 -0.013050
1.70556 10.93768 9.73508 -0.007595 0.012208 0.001324
1.03247 12.10473 10.08897 -0.011538 -0.003811 -0.010805
1.73223 13.18592 10.63324 0.004720 -0.016544 -0.001106
3.06320 12.99268 11.01867 -0.005536 -0.000984 -0.003193
3.72464 11.79850 10.73220 0.001088 -0.008671 -0.002590
1.50305 3.63355 10.04243 -0.011450 -0.000550 0.028412
0.09987 3.06480 10.20362 -0.000247 -0.005558 0.012816
12.63996 3.59402 9.21875 -0.026601 0.006174 -0.010332
13.03403 4.30934 8.13873 -0.018128 -0.018142 0.019708
0.90406 4.52944 7.85589 0.005644 0.008806 -0.002937
1.86288 4.17905 8.74308 0.033248 -0.000954 -0.010933
11.14454 5.87623 7.93471 -0.008173 -0.000063 0.000518
10.92832 6.99946 7.01738 -0.000849 0.003797 0.000912
11.57121 6.71535 5.80354 -0.007351 0.004834 0.015207
12.36279 5.47293 5.99034 0.011842 -0.011479 -0.016262
11.43985 7.54058 4.68888 0.006433 -0.012998 0.004789
10.67899 8.68497 4.90516 -0.004300 0.000661 0.013922
10.15479 9.01479 6.15719 0.005064 -0.016082 0.014211
10.23748 8.17824 7.25823 0.001498 -0.003430 -0.001022
9.37224 10.25972 6.03359 0.005759 -0.005697 0.000584
10.14583 9.66961 3.92797 -0.001177 0.008625 -0.009988
8.65668 11.69438 4.15184 -0.011078 0.010611 -0.012505
7.86093 11.57982 3.00745 0.003965 0.000270 0.010454
7.06703 12.65040 2.59459 -0.003576 0.004633 -0.004645
7.07180 0.36806 3.33955 -0.002602 0.006388 0.003040
7.91139 0.49587 4.45173 0.002011 -0.005171 -0.001534
8.70447 12.90647 4.85318 0.001268 -0.010750 -0.000372
5.61808 1.72515 1.94623 -0.003978 0.004901 0.004167
4.43026 2.45352 2.05842 0.008190 -0.001839 -0.016156
3.78224 2.86479 0.89642 -0.005295 0.003114 0.011540
4.29901 2.54382 13.10813 -0.000267 -0.002294 0.008536
5.48317 1.81209 13.02052 0.002174 -0.004500 0.013369
6.16249 1.40956 0.69932 -0.009001 0.004630 -0.001270
12.13055 6.88059 10.96420 -0.000244 -0.002088 -0.002965
3.40680 8.49288 1.83819 -0.006000 -0.002982 -0.011841
6.21403 2.15305 8.84324 0.005465 -0.001367 0.013922
8.45602 7.44698 12.35251 0.010116 0.005974 0.001191
13.45406 13.01209 4.39335 -0.006090 -0.005715 0.007344
12.34607 1.05567 10.90236 -0.014487 -0.013161 -0.014346
6.75562 5.63253 4.90008 -0.003774 -0.016025 -0.000991
3.77824 9.66529 9.47256 -0.004424 -0.005005 -0.004919
12.11236 5.04192 7.33826 -0.001136 0.008862 0.003487
9.35168 10.57657 4.67191 0.003780 0.002952 -0.001260
3.80957 11.10715 6.71390 0.004450 0.002862 0.000051
12.24540 4.86598 12.12459 0.007085 -0.007542 0.007671
12.60680 8.97597 10.07405 0.007319 -0.011361 0.013591
3.10355 6.24752 2.45366 -0.002360 -0.014857 0.005962
3.33001 10.49105 0.60407 -0.000440 -0.001263 -0.004283
12.31699 11.47080 12.63929 0.003135 -0.002201 -0.015162
7.79655 1.05134 10.18826 -0.003950 0.003000 0.004674
4.82161 3.82933 7.99077 0.005743 0.007247 -0.001495
9.80988 5.74600 13.27289 -0.005500 0.005339 -0.004050
6.54549 8.43002 11.38463 0.018207 -0.005971 -0.003406
10.97609 2.78076 2.60991 -0.022304 0.009579 0.008955
11.99701 11.29273 5.04455 -0.001499 -0.005748 -0.002487
1.51204 1.25890 4.57882 0.003541 0.000150 0.008143
10.40989 13.32223 10.30427 -0.006904 0.000438 -0.000806
2.27399 3.69627 11.00705 0.003738 -0.006360 -0.026641
1.22924 1.00197 10.84475 -0.023827 0.011442 -0.003503
4.74697 4.42624 5.11486 -0.004503 -0.013126 -0.006562
8.22048 7.44209 4.89362 -0.006979 -0.002206 0.002099
2.04257 8.09388 9.14730 -0.005831 -0.009655 -0.004718
5.94686 10.60166 9.38004 -0.023252 -0.011324 -0.004440
6.24438 1.44023 3.14676 0.008780 -0.002694 -0.008935
10.59708 5.67153 9.01697 -0.000294 -0.011233 -0.006490
13.11164 4.91039 5.21072 -0.012836 0.004761 0.006996
8.81060 10.87362 6.93748 -0.002695 0.001420 0.010453
10.29152 9.69329 2.72071 -0.001129 -0.003465 -0.003307
1.35842 9.90802 11.91681 0.000921 -0.010137 -0.001545
1.04818 5.26735 0.48145 -0.001461 -0.003435 0.003153
5.24622 10.35611 2.40522 0.001344 -0.003868 0.008626
5.41831 11.61908 4.53733 -0.010832 -0.004057 0.002372
2.23532 9.22803 6.19238 -0.002452 0.008302 -0.001957
2.07817 7.95295 4.06381 0.001480 0.001962 0.000241
6.52473 11.57316 6.70399 -0.003626 0.003126 -0.000551
7.54624 0.08848 7.72120 -0.004459 0.007497 0.000837
3.63508 1.73091 8.50590 0.005495 0.000101 -0.000481
2.60816 13.15981 7.49543 -0.009509 -0.002601 -0.003326
5.41720 6.20515 9.68679 0.004318 -0.002859 0.000029
8.97180 3.29998 11.86211 0.012702 -0.011300 0.009301
10.33440 7.69495 0.77397 0.005235 0.021332 -0.008073
12.08375 9.42927 0.84909 -0.000521 0.001989 0.000244
10.21498 11.48360 11.03296 0.002374 0.000381 -0.010761
8.47144 9.73984 10.92158 0.012358 -0.001296 0.000127
1.24149 11.83530 0.10148 -0.000090 0.001711 0.001892
1.80818 12.52822 2.41789 -0.001477 -0.002348 0.007260
11.14179 13.07213 3.24654 0.004431 -0.000552 0.000717
10.57888 12.27981 0.97768 0.000001 0.001699 -0.008455
1.48766 1.82081 7.61186 -0.015675 -0.011437 -0.001235
10.98817 12.22693 7.70501 -0.020460 -0.010080 -0.000577
9.86879 1.11405 11.93182 -0.000285 0.002984 -0.005666
9.21180 1.89548 0.69728 0.001229 -0.000217 -0.001667
13.33173 2.68488 1.65138 -0.012465 -0.007543 -0.012384
0.47672 1.85576 12.89967 -0.005521 -0.002894 -0.010651
9.00279 4.07132 1.17923 -0.007801 0.003605 0.015604
7.08669 5.24750 2.23165 0.007849 -0.005446 0.002540
8.53896 4.14291 6.12550 0.008269 -0.001393 0.001519
10.44181 2.91261 5.06441 0.002569 -0.001162 0.003832
7.28482 9.10499 7.22626 0.001626 0.001459 -0.000334
3.17098 6.14947 7.15572 -0.008627 -0.008548 -0.002134
1.13303 10.13633 9.27416 0.007093 0.008818 0.010161
13.50110 12.12473 9.92459 0.012405 0.006283 0.006084
3.58963 0.32591 11.53390 0.002946 -0.002366 0.001640
4.76552 11.68420 11.02151 0.005842 -0.006974 0.004208
13.31061 3.36803 11.21452 0.012124 -0.003902 -0.016941
11.58318 3.42881 9.42700 0.016000 0.003677 -0.001169
1.17491 5.01058 6.91598 0.001090 -0.000523 -0.010173
2.91549 4.39119 8.56024 0.006029 -0.001705 -0.009055
11.87136 7.29184 3.71898 0.002159 0.000288 -0.006699
9.78385 8.42014 8.21985 0.005670 -0.001467 0.000401
7.83868 10.63937 2.45700 -0.005738 0.007564 0.000647
6.41090 12.53451 1.73286 0.008201 0.000701 0.006884
7.89652 1.43392 5.00308 0.006301 -0.003206 0.000804
9.33574 13.00137 5.73445 0.000175 0.000863 0.004572
4.04879 2.70168 3.04981 -0.000107 0.006344 0.002428
2.86448 3.44910 0.97942 -0.002252 0.001266 0.001089
5.89721 1.53593 12.05054 -0.006503 -0.003535 -0.002924
7.09971 0.86124 0.61678 0.007254 -0.006968 -0.001661
11.34898 6.62615 10.35100 0.006013 0.000254 0.010976
3.77424 2.86778 12.21155 -0.007394 0.002485 -0.005599
-----------------------------------------------------------------------------------
total drift: -0.020144 -0.020934 0.053276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6161802187 eV
energy without entropy= -1428.6650418717 energy(sigma->0) = -1428.63246744
d Force = 0.4612045E-04[-0.725E-05, 0.995E-04] d Energy = 0.3689112E-04 0.923E-05
d Force = 0.5560856E+00[ 0.556E+00, 0.556E+00] d Ewald = 0.5560854E+00 0.259E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1664702E-03 (-0.1015866E-01)
number of electron 691.9999992 magnetization
augmentation part 29.5084808 magnetization
free energy = -0.142861635497E+04 energy without entropy= -0.142866522833E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1812409E-03 (-0.2218948E-03)
number of electron 691.9999992 magnetization
augmentation part 29.5082554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
0.9110
free energy = -0.142861653621E+04 energy without entropy= -0.142866534376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1293034E-04 (-0.4871543E-05)
number of electron 691.9999992 magnetization
augmentation part 29.5082937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
0.9777 1.9381
free energy = -0.142861652328E+04 energy without entropy= -0.142866535369E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1208929E-05 (-0.2488915E-05)
number of electron 691.9999992 magnetization
augmentation part 29.5082937 magnetization
free energy = -0.142861652207E+04 energy without entropy= -0.142866528844E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1520 2 -55.2441 3 -55.2613 4 -57.1732 5 -55.1055
6 -55.3094 7 -55.3257 8 -55.2102 9 -57.2464 10 -57.2681
11 -55.3567 12 -54.4423 13 -54.3240 14 -55.8744 15 -54.3763
16 -54.4933 17 -55.6855 18 -54.2653 19 -54.3621 20 -55.4098
21 -54.4163 22 -54.2546 23 -57.4305 24 -55.5414 25 -55.5388
26 -57.4735 27 -55.4414 28 -55.5465 29 -55.5134 30 -55.3623
31 -57.4090 32 -57.4538 33 -55.3294 34 -54.1352 35 -54.0866
36 -55.4459 37 -53.8958 38 -54.1581 39 -55.5888 40 -54.1546
41 -54.3221 42 -55.2715 43 -54.2826 44 -54.1398 45 -57.3183
46 -55.3464 47 -55.4292 48 -57.3141 49 -55.2986 50 -55.4999
51 -55.2686 52 -55.2154 53 -56.9573 54 -57.5097 55 -55.3887
56 -54.2157 57 -54.3067 58 -55.7166 59 -54.1922 60 -54.2898
61 -55.9989 62 -54.4069 63 -54.5803 64 -55.4226 65 -54.6845
66 -54.5274 67 -57.2357 68 -55.4050 69 -55.4042 70 -57.2957
71 -55.2421 72 -55.3469 73 -55.3969 74 -55.3279 75 -57.3364
76 -57.1801 77 -55.3239 78 -54.1860 79 -54.2398 80 -55.7645
81 -54.1490 82 -54.2008 83 -56.4573 84 -55.0467 85 -55.0415
86 -56.0560 87 -55.1930 88 -54.6305 89 -57.8806 90 -55.6094
91 -55.6169 92 -57.7302 93 -55.4240 94 -55.4498 95 -55.4323
96 -55.4104 97 -57.3549 98 -57.3015 99 -55.4545 100 -54.5546
101 -54.4423 102 -55.8727 103 -54.3240 104 -54.5320 105 -55.4719
106 -53.7997 107 -53.8615 108 -53.6654 109 -53.9931 110 -54.0580
111 -70.2710 112 -70.6237 113 -70.9141 114 -70.8791 115 -70.7000
116 -70.5769 117 -70.6131 118 -70.7039 119 -71.2001 120 -70.8042
121 -77.2665 122 -75.8434 123 -75.8169 124 -75.9473 125 -76.0052
126 -76.8756 127 -76.1034 128 -76.1947 129 -76.1504 130 -76.1574
131 -77.3166 132 -76.0961 133 -75.9494 134 -75.5401 135 -75.7577
136 -77.1982 137 -75.8663 138 -76.0307 139 -76.0214 140 -75.8879
141 -77.1393 142 -76.7015 143 -76.4524 144 -76.0691 145 -75.9923
146 -37.9632 147 -38.1176 148 -37.6272 149 -37.6348 150 -37.7596
151 -37.7715 152 -37.4855 153 -37.5074 154 -37.7510 155 -37.6559
156 -38.4145 157 -38.2292 158 -37.2912 159 -37.4232 160 -36.9726
161 -37.2927 162 -37.3468 163 -37.4317 164 -37.5866 165 -37.4489
166 -38.2955 167 -38.1386 168 -37.2534 169 -37.7262 170 -37.4163
171 -37.4447 172 -37.6364 173 -37.7362 174 -38.0461 175 -37.8784
176 -38.1769 177 -38.2728 178 -37.2796 179 -37.6819 180 -37.3818
181 -37.2144 182 -37.8816 183 -38.1160 184 -38.1943 185 -37.7475
186 -38.3390 187 -38.3706 188 -37.7115 189 -37.7532 190 -37.6072
191 -37.8229 192 -36.8975 193 -37.0510 194 -37.3475 195 -37.5864
196 -39.8444 197 -36.8273
E-fermi : -0.4003 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9929 2.00000
2 -22.6732 2.00000
3 -22.6625 2.00000
4 -22.6274 2.00000
5 -22.6263 2.00000
6 -22.5789 2.00000
7 -22.5635 2.00000
8 -22.5377 2.00000
9 -22.4698 2.00000
10 -22.4469 2.00000
11 -22.4082 2.00000
12 -22.4021 2.00000
13 -22.3558 2.00000
14 -22.3008 2.00000
15 -22.2247 2.00000
16 -22.1041 2.00000
17 -22.0886 2.00000
18 -21.9810 2.00000
19 -21.9356 2.00000
20 -21.8970 2.00000
21 -21.8855 2.00000
22 -21.8720 2.00000
23 -21.8028 2.00000
24 -21.7395 2.00000
25 -21.4900 2.00000
26 -20.2787 2.00000
27 -19.9531 2.00000
28 -19.8928 2.00000
29 -19.8779 2.00000
30 -19.7744 2.00000
31 -19.7368 2.00000
32 -19.7354 2.00000
33 -19.7043 2.00000
34 -19.6560 2.00000
35 -19.3824 2.00000
36 -18.1661 2.00000
37 -18.1085 2.00000
38 -17.9776 2.00000
39 -17.9376 2.00000
40 -17.7541 2.00000
41 -17.2854 2.00000
42 -17.1361 2.00000
43 -17.1172 2.00000
44 -16.9783 2.00000
45 -16.9062 2.00000
46 -16.8474 2.00000
47 -16.7683 2.00000
48 -16.6914 2.00000
49 -16.5932 2.00000
50 -16.4067 2.00000
51 -16.0237 2.00000
52 -15.9584 2.00000
53 -15.8653 2.00000
54 -15.7567 2.00000
55 -15.6239 2.00000
56 -15.3662 2.00000
57 -15.2760 2.00000
58 -15.2597 2.00000
59 -15.0743 2.00000
60 -15.0101 2.00000
61 -14.9928 2.00000
62 -14.7850 2.00000
63 -14.7545 2.00000
64 -14.7259 2.00000
65 -14.4254 2.00000
66 -14.3382 2.00000
67 -14.2967 2.00000
68 -14.2216 2.00000
69 -14.2000 2.00000
70 -14.1772 2.00000
71 -14.0871 2.00000
72 -14.0304 2.00000
73 -13.9905 2.00000
74 -13.9743 2.00000
75 -13.9304 2.00000
76 -13.8725 2.00000
77 -13.7155 2.00000
78 -13.6482 2.00000
79 -13.4942 2.00000
80 -13.3877 2.00000
81 -13.0460 2.00000
82 -12.9229 2.00000
83 -12.8869 2.00000
84 -12.7919 2.00000
85 -12.6641 2.00000
86 -12.5681 2.00000
87 -12.5557 2.00000
88 -12.5071 2.00000
89 -12.4497 2.00000
90 -12.2890 2.00000
91 -12.1751 2.00000
92 -12.0045 2.00000
93 -11.9714 2.00000
94 -11.7454 2.00000
95 -11.7079 2.00000
96 -11.6238 2.00000
97 -11.4657 2.00000
98 -11.4514 2.00000
99 -11.3253 2.00000
100 -11.2119 2.00000
101 -11.1712 2.00000
102 -11.0743 2.00000
103 -11.0449 2.00000
104 -10.9975 2.00000
105 -10.9762 2.00000
106 -10.9015 2.00000
107 -10.8382 2.00000
108 -10.6919 2.00000
109 -10.6518 2.00000
110 -10.5727 2.00000
111 -10.5495 2.00000
112 -10.5308 2.00000
113 -10.4242 2.00000
114 -10.3807 2.00000
115 -10.3389 2.00000
116 -10.2717 2.00000
117 -10.2674 2.00000
118 -10.2055 2.00000
119 -10.1859 2.00000
120 -10.1061 2.00000
121 -10.0566 2.00000
122 -10.0083 2.00000
123 -9.9220 2.00000
124 -9.8013 2.00000
125 -9.7145 2.00000
126 -9.5726 2.00000
127 -9.4730 2.00000
128 -9.4197 2.00000
129 -9.3306 2.00000
130 -9.2204 2.00000
131 -9.1766 2.00000
132 -9.1180 2.00000
133 -9.0968 2.00000
134 -9.0440 2.00000
135 -8.9518 2.00000
136 -8.8618 2.00000
137 -8.8197 2.00000
138 -8.8044 2.00000
139 -8.7904 2.00000
140 -8.7083 2.00000
141 -8.6978 2.00000
142 -8.4673 2.00000
143 -8.4039 2.00000
144 -8.3522 2.00000
145 -8.2849 2.00000
146 -8.1418 2.00000
147 -8.1068 2.00000
148 -8.0834 2.00000
149 -8.0131 2.00000
150 -7.9055 2.00000
151 -7.8632 2.00000
152 -7.8445 2.00000
153 -7.7980 2.00000
154 -7.7883 2.00000
155 -7.7132 2.00000
156 -7.6715 2.00000
157 -7.6272 2.00000
158 -7.5743 2.00000
159 -7.5275 2.00000
160 -7.4264 2.00000
161 -7.3913 2.00000
162 -7.3447 2.00000
163 -7.2985 2.00000
164 -7.2164 2.00000
165 -7.1950 2.00000
166 -7.1589 2.00000
167 -7.1417 2.00000
168 -7.1221 2.00000
169 -7.1178 2.00000
170 -7.1013 2.00000
171 -7.0556 2.00000
172 -7.0336 2.00000
173 -7.0219 2.00000
174 -7.0058 2.00000
175 -6.9640 2.00000
176 -6.9367 2.00000
177 -6.9141 2.00000
178 -6.8896 2.00000
179 -6.8553 2.00000
180 -6.8228 2.00000
181 -6.8145 2.00000
182 -6.7955 2.00000
183 -6.7487 2.00000
184 -6.7420 2.00000
185 -6.6907 2.00000
186 -6.6856 2.00000
187 -6.6599 2.00000
188 -6.6372 2.00000
189 -6.5895 2.00000
190 -6.5730 2.00000
191 -6.5243 2.00000
192 -6.4778 2.00000
193 -6.4600 2.00000
194 -6.4389 2.00000
195 -6.3987 2.00000
196 -6.3807 2.00000
197 -6.3778 2.00000
198 -6.3548 2.00000
199 -6.3355 2.00000
200 -6.2941 2.00000
201 -6.2693 2.00000
202 -6.2263 2.00000
203 -6.1966 2.00000
204 -6.1816 2.00000
205 -6.1458 2.00000
206 -6.1273 2.00000
207 -6.1057 2.00000
208 -6.0983 2.00000
209 -6.0518 2.00000
210 -6.0283 2.00000
211 -6.0053 2.00000
212 -5.9939 2.00000
213 -5.9515 2.00000
214 -5.9441 2.00000
215 -5.9196 2.00000
216 -5.9060 2.00000
217 -5.8906 2.00000
218 -5.8693 2.00000
219 -5.8519 2.00000
220 -5.8273 2.00000
221 -5.7990 2.00000
222 -5.7690 2.00000
223 -5.7567 2.00000
224 -5.7138 2.00000
225 -5.6929 2.00000
226 -5.6826 2.00000
227 -5.6390 2.00000
228 -5.6188 2.00000
229 -5.5779 2.00000
230 -5.5513 2.00000
231 -5.5325 2.00000
232 -5.5192 2.00000
233 -5.5163 2.00000
234 -5.4607 2.00000
235 -5.4515 2.00000
236 -5.4008 2.00000
237 -5.3796 2.00000
238 -5.3583 2.00000
239 -5.3296 2.00000
240 -5.3098 2.00000
241 -5.2857 2.00000
242 -5.2575 2.00000
243 -5.2402 2.00000
244 -5.2073 2.00000
245 -5.1904 2.00000
246 -5.1784 2.00000
247 -5.1200 2.00000
248 -5.1026 2.00000
249 -5.0933 2.00000
250 -5.0769 2.00000
251 -5.0573 2.00000
252 -5.0120 2.00000
253 -4.9810 2.00000
254 -4.9664 2.00000
255 -4.9410 2.00000
256 -4.9202 2.00000
257 -4.8524 2.00000
258 -4.8421 2.00000
259 -4.8192 2.00000
260 -4.7843 2.00000
261 -4.7691 2.00000
262 -4.7390 2.00000
263 -4.6943 2.00000
264 -4.6434 2.00000
265 -4.6302 2.00000
266 -4.5634 2.00000
267 -4.4922 2.00000
268 -4.4000 2.00000
269 -4.3423 2.00000
270 -4.3174 2.00000
271 -4.2956 2.00000
272 -4.1472 2.00000
273 -4.1442 2.00000
274 -4.1115 2.00000
275 -4.0807 2.00000
276 -3.9936 2.00000
277 -3.9921 2.00000
278 -3.8713 2.00000
279 -3.8150 2.00000
280 -3.7119 2.00000
281 -3.6080 2.00000
282 -3.5663 2.00000
283 -3.4522 2.00000
284 -3.4456 2.00000
285 -3.4244 2.00000
286 -3.4078 2.00000
287 -3.2722 2.00000
288 -3.1381 2.00000
289 -3.0642 2.00000
290 -2.9881 2.00000
291 -2.9349 2.00000
292 -2.9086 2.00000
293 -2.8752 2.00000
294 -2.8708 2.00000
295 -2.8496 2.00000
296 -2.8138 2.00000
297 -2.7846 2.00000
298 -2.7568 2.00000
299 -2.7446 2.00000
300 -2.6832 2.00000
301 -2.6390 2.00000
302 -2.6296 2.00000
303 -2.6013 2.00000
304 -2.5638 2.00000
305 -2.5174 2.00000
306 -2.4951 2.00000
307 -2.4755 2.00000
308 -2.3934 2.00000
309 -2.3798 2.00000
310 -2.3749 2.00000
311 -2.3585 2.00000
312 -2.3216 2.00000
313 -2.3036 2.00000
314 -2.2939 2.00000
315 -2.2388 2.00000
316 -2.2235 2.00000
317 -2.1904 2.00000
318 -2.0787 2.00000
319 -1.9916 2.00000
320 -1.9397 2.00000
321 -1.8961 2.00000
322 -1.8639 2.00000
323 -1.8506 2.00000
324 -1.8193 2.00000
325 -1.8074 2.00000
326 -1.7944 2.00000
327 -1.7783 2.00000
328 -1.7469 2.00000
329 -1.6903 2.00000
330 -1.6482 2.00000
331 -1.6422 2.00000
332 -1.5641 2.00000
333 -1.5545 2.00000
334 -1.5085 2.00000
335 -1.4993 2.00000
336 -1.4706 2.00000
337 -1.4569 2.00000
338 -1.4137 2.00000
339 -1.3908 2.00000
340 -1.3174 2.00000
341 -1.2109 2.00000
342 -0.8981 2.00243
343 -0.7262 2.04339
344 -0.6524 2.07054
345 -0.5583 1.97491
346 -0.5372 1.90872
347 0.4861 -0.00000
348 0.5860 -0.00000
349 0.7840 -0.00000
350 0.8414 -0.00000
351 1.0197 -0.00000
352 1.1479 -0.00000
353 1.6037 -0.00000
354 1.6216 -0.00000
355 1.7696 -0.00000
356 1.7940 -0.00000
357 1.8432 -0.00000
358 1.9096 -0.00000
359 1.9255 -0.00000
360 2.1124 -0.00000
361 2.1733 -0.00000
362 2.6811 -0.00000
363 2.9168 -0.00000
364 3.0150 -0.00000
365 3.0253 -0.00000
366 3.0796 -0.00000
367 3.1685 -0.00000
368 3.1917 -0.00000
369 3.2254 -0.00000
370 3.3031 -0.00000
371 3.3146 -0.00000
372 3.3563 -0.00000
373 3.3816 -0.00000
374 3.4769 -0.00000
375 3.5463 -0.00000
376 3.5481 -0.00000
377 3.5870 -0.00000
378 3.6119 -0.00000
379 3.6873 -0.00000
380 3.7767 -0.00000
381 3.8142 -0.00000
382 3.9913 -0.00000
383 4.0714 -0.00000
384 4.1678 -0.00000
385 4.3940 -0.00000
386 4.5652 -0.00000
387 4.6029 -0.00000
388 4.6298 -0.00000
389 4.6555 -0.00000
390 4.6716 -0.00000
391 4.7238 -0.00000
392 4.7618 -0.00000
393 4.8002 -0.00000
394 4.8215 -0.00000
395 4.8679 -0.00000
396 4.9363 0.00000
397 4.9567 0.00000
398 4.9824 0.00000
399 5.0065 0.00000
400 5.0267 0.00000
401 5.0399 0.00000
402 5.0883 0.00000
403 5.1045 0.00000
404 5.1355 0.00000
405 5.2189 0.00000
406 5.2433 0.00000
407 5.3641 0.00000
408 5.4116 0.00000
409 5.4602 0.00000
410 5.5276 0.00000
411 5.6007 0.00000
412 5.6611 0.00000
413 5.7014 0.00000
414 5.7986 0.00000
415 5.8733 0.00000
416 5.9389 0.00000
417 5.9832 0.00000
418 6.0795 0.00000
419 6.1444 0.00000
420 6.1698 0.00000
421 6.2104 0.00000
422 6.2743 0.00000
423 6.3238 0.00000
424 6.3569 0.00000
425 6.3626 0.00000
426 6.4290 0.00000
427 6.5103 0.00000
428 6.5606 0.00000
429 6.5903 0.00000
430 6.6691 0.00000
431 6.7016 0.00000
432 6.7161 0.00000
433 6.7287 0.00000
434 6.7771 0.00000
435 6.7902 0.00000
436 6.8502 0.00000
437 6.8795 0.00000
438 6.9146 0.00000
439 6.9338 0.00000
440 6.9956 0.00000
441 6.9999 0.00000
442 7.0311 0.00000
443 7.0774 0.00000
444 7.1325 0.00000
445 7.1423 0.00000
446 7.1750 0.00000
447 7.1923 0.00000
448 7.2228 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.452 -0.032 -0.315 -0.105 -0.003 -0.070
-4.355 2.231 0.286 0.053 0.241 0.067 0.003 0.046
-0.452 0.286 1.885 -0.201 0.247 0.204 -0.039 0.035
-0.032 0.053 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.315 0.241 0.247 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3726.22225 114.61030 -2962.52276 -195.75322 2264.34161 1122.19180
Hartree 6054.32681 9694.89317 6535.85550 -316.93414 1156.15748 206.74447
E(xc) -2772.37034 -2774.45527 -2772.15813 0.97883 5.80293 4.90742
Local -10956.63762-18533.39459-12261.84238 539.29973 -3348.84342 -1249.23369
n-local -1260.09057 -1258.59904 -1257.78468 -8.15814 0.02805 -5.24407
augment 137.08852 139.37058 140.81542 -0.36800 2.26167 0.25298
Kinetic 11608.10664 11705.42598 11662.60497 -16.87043 -81.15011 -75.22363
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9844228 -16.3344881 -19.2176864 2.1946339 -1.4017856 4.3952831
in kB -13.0335237 -10.6530941 -12.5334703 1.4313054 -0.9142223 2.8665340
external PRESSURE = -12.0733627 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.128E+02 -.774E+02 0.527E+02 0.140E+02 0.797E+02 -.354E+01 -.113E+01 -.225E+01 0.175E-04 -.161E-02 -.241E-03
-.561E+02 0.709E+02 -.961E+02 0.566E+02 -.715E+02 0.966E+02 -.512E+00 0.657E+00 -.583E+00 0.102E-02 -.123E-02 0.937E-04
-.526E+02 -.250E+02 -.186E+02 0.532E+02 0.261E+02 0.184E+02 -.604E+00 -.105E+01 0.221E+00 0.159E-02 -.141E-02 -.871E-03
-.301E+02 -.348E+01 -.410E+01 0.337E+02 0.432E+01 0.672E+01 -.355E+01 -.844E+00 -.262E+01 0.125E-02 -.240E-02 -.794E-03
-.552E+02 -.758E+02 -.412E+01 0.554E+02 0.792E+02 0.245E+01 -.163E+00 -.338E+01 0.167E+01 0.235E-02 -.511E-03 -.732E-03
-.604E+02 -.766E+01 0.308E+01 0.599E+02 0.814E+01 -.422E+01 0.524E+00 -.485E+00 0.114E+01 0.162E-02 -.512E-03 0.158E-03
-.404E+02 0.110E+03 -.428E+02 0.400E+02 -.111E+03 0.425E+02 0.450E+00 0.108E+01 0.278E+00 0.678E-03 -.746E-03 0.348E-03
-.359E+02 0.150E+03 -.124E+03 0.357E+02 -.152E+03 0.126E+03 0.259E+00 0.292E+01 -.119E+01 0.847E-03 -.587E-03 0.226E-03
-.101E+02 0.705E+02 0.274E+02 0.755E+01 -.713E+02 -.309E+02 0.251E+01 0.813E+00 0.347E+01 0.606E-03 -.100E-02 0.127E-02
-.452E+02 0.229E+02 0.231E+02 0.423E+02 -.249E+02 -.260E+02 0.288E+01 0.194E+01 0.287E+01 0.119E-02 -.512E-03 0.536E-03
-.336E+02 0.230E+02 0.815E+01 0.349E+02 -.204E+02 -.259E+01 -.132E+01 -.252E+01 -.555E+01 0.973E-03 0.508E-03 0.274E-03
-.982E+02 -.434E+02 0.117E+03 0.998E+02 0.440E+02 -.118E+03 -.152E+01 -.670E+00 0.128E+01 0.572E-03 0.107E-02 0.104E-02
-.621E+02 -.900E+02 0.927E+02 0.641E+02 0.914E+02 -.933E+02 -.196E+01 -.145E+01 0.608E+00 0.583E-03 0.647E-03 -.296E-03
0.354E+02 -.364E+01 0.102E+03 -.355E+02 0.404E+00 -.108E+03 0.121E+00 0.324E+01 0.674E+01 0.106E-02 0.347E-03 -.170E-02
0.147E+03 0.606E+02 -.543E+01 -.149E+03 -.612E+02 0.648E+01 0.135E+01 0.602E+00 -.105E+01 0.760E-03 0.446E-03 -.345E-04
0.129E+03 0.996E+02 0.404E+01 -.131E+03 -.100E+03 -.402E+01 0.147E+01 0.906E+00 -.207E-01 0.861E-03 0.290E-03 0.234E-04
-.136E+02 -.727E+02 0.713E+02 0.173E+02 0.792E+02 -.696E+02 -.363E+01 -.655E+01 -.171E+01 0.120E-02 0.856E-03 -.872E-03
-.104E+03 0.994E+01 0.629E+02 0.106E+03 -.116E+02 -.632E+02 -.196E+01 0.163E+01 0.279E+00 0.310E-03 0.109E-03 -.110E-02
-.140E+03 -.166E+02 0.231E+02 0.143E+03 0.162E+02 -.234E+02 -.225E+01 0.417E+00 0.327E+00 -.536E-03 -.582E-03 -.105E-02
-.261E+02 -.214E+01 0.362E+02 0.235E+02 -.322E+01 -.393E+02 0.254E+01 0.535E+01 0.315E+01 -.423E-03 -.883E-03 -.555E-03
0.629E+02 -.840E+02 0.122E+02 -.643E+02 0.849E+02 -.115E+02 0.144E+01 -.839E+00 -.730E+00 0.452E-03 -.378E-03 -.522E-03
0.921E+02 -.606E+02 0.643E+02 -.940E+02 0.606E+02 -.643E+02 0.199E+01 -.588E-01 0.569E-01 0.738E-03 0.263E-03 -.481E-03
-.343E+02 -.160E+02 -.265E+02 0.352E+02 0.196E+02 0.288E+02 -.927E+00 -.354E+01 -.234E+01 -.107E-02 -.909E-03 0.493E-03
-.424E+02 0.291E+02 -.473E+02 0.434E+02 -.291E+02 0.482E+02 -.951E+00 -.379E-01 -.922E+00 -.130E-02 -.742E-04 0.179E-03
0.353E+02 -.470E+02 -.115E+02 -.358E+02 0.481E+02 0.119E+02 0.469E+00 -.110E+01 -.333E+00 -.390E-03 -.242E-03 -.150E-03
-.290E+02 -.315E+02 -.230E+02 0.305E+02 0.345E+02 0.259E+02 -.157E+01 -.297E+01 -.295E+01 0.682E-03 -.384E-03 0.552E-03
0.107E+03 -.651E+02 -.267E+01 -.109E+03 0.669E+02 0.138E+01 0.231E+01 -.180E+01 0.128E+01 -.188E-03 -.497E-03 -.624E-03
0.991E+02 -.194E+02 -.290E+02 -.100E+03 0.194E+02 0.283E+02 0.893E+00 0.104E-01 0.759E+00 -.525E-03 -.370E-03 -.103E-02
0.297E+02 0.530E+02 -.663E+02 -.293E+02 -.543E+02 0.662E+02 -.384E+00 0.126E+01 0.107E+00 -.637E-03 -.854E-03 -.253E-03
-.470E+02 0.839E+02 -.780E+02 0.495E+02 -.860E+02 0.796E+02 -.247E+01 0.216E+01 -.167E+01 -.130E-02 -.254E-03 0.115E-03
0.834E+02 0.261E+02 -.414E+02 -.854E+02 -.291E+02 0.390E+02 0.205E+01 0.299E+01 0.247E+01 -.872E-03 -.159E-02 -.631E-03
0.661E+02 0.171E+02 -.501E+02 -.674E+02 -.208E+02 0.484E+02 0.129E+01 0.373E+01 0.172E+01 -.155E-02 0.280E-03 -.204E-02
0.792E+02 -.562E+02 -.588E+02 -.750E+02 0.617E+02 0.596E+02 -.419E+01 -.548E+01 -.870E+00 -.143E-02 -.143E-02 -.706E-03
0.273E+02 0.595E+02 -.143E+03 -.269E+02 -.608E+02 0.145E+03 -.403E+00 0.133E+01 -.253E+01 -.795E-04 -.234E-02 0.180E-02
-.397E+02 0.546E+02 -.126E+03 0.407E+02 -.551E+02 0.128E+03 -.107E+01 0.478E+00 -.148E+01 -.318E-03 -.325E-02 0.201E-02
0.709E+02 0.123E+02 -.314E+01 -.763E+02 -.170E+02 0.289E+01 0.541E+01 0.469E+01 0.249E+00 -.133E-02 -.158E-02 -.157E-02
0.116E+03 -.867E+02 0.779E+02 -.117E+03 0.893E+02 -.801E+02 0.615E+00 -.260E+01 0.216E+01 -.260E-02 -.242E-03 -.371E-02
0.135E+03 -.807E+02 0.662E+02 -.136E+03 0.817E+02 -.683E+02 0.106E+01 -.960E+00 0.206E+01 -.222E-02 0.295E-03 -.306E-02
-.419E+02 -.899E+01 -.551E+02 0.436E+02 0.112E+02 0.616E+02 -.169E+01 -.222E+01 -.640E+01 0.144E-02 0.557E-03 0.139E-02
-.163E+03 0.303E+01 0.275E+01 0.165E+03 -.368E+01 -.390E+01 -.202E+01 0.643E+00 0.116E+01 0.544E-02 0.447E-03 0.111E-02
-.189E+03 -.179E+02 -.244E+02 0.191E+03 0.175E+02 0.245E+02 -.219E+01 0.392E+00 -.124E+00 0.451E-02 -.350E-04 0.430E-03
-.767E+02 -.301E+02 0.199E+02 0.760E+02 0.291E+02 -.264E+02 0.701E+00 0.976E+00 0.650E+01 0.885E-03 -.154E-03 0.146E-02
0.807E+02 -.512E+02 -.400E+02 -.821E+02 0.517E+02 0.407E+02 0.142E+01 -.496E+00 -.661E+00 -.307E-02 0.226E-03 0.248E-02
0.130E+03 -.104E+02 -.151E+02 -.132E+03 0.107E+02 0.148E+02 0.213E+01 -.258E+00 0.306E+00 -.336E-02 0.107E-02 0.362E-02
-.295E+02 -.789E+01 -.351E+02 0.293E+02 0.987E+01 0.390E+02 0.227E+00 -.198E+01 -.389E+01 -.121E-02 -.120E-02 0.193E-02
0.484E+02 0.301E+02 0.864E+01 -.492E+02 -.304E+02 -.766E+01 0.837E+00 0.305E+00 -.993E+00 -.177E-03 -.209E-03 0.107E-02
-.522E+02 -.604E+02 0.583E+02 0.528E+02 0.614E+02 -.578E+02 -.629E+00 -.956E+00 -.472E+00 0.909E-03 -.153E-03 0.108E-02
-.403E+02 -.481E+02 0.126E+02 0.396E+02 0.488E+02 -.849E+01 0.746E+00 -.689E+00 -.410E+01 0.244E-02 0.502E-03 0.169E-02
-.103E+03 -.785E+02 0.989E+02 0.105E+03 0.803E+02 -.990E+02 -.244E+01 -.184E+01 0.125E+00 0.973E-03 -.746E-04 -.275E-03
-.193E+02 -.180E+02 0.920E+02 0.201E+02 0.180E+02 -.926E+02 -.773E+00 0.691E-01 0.618E+00 0.705E-03 -.186E-03 -.146E-02
0.114E+03 0.445E+02 0.797E+02 -.115E+03 -.452E+02 -.800E+02 0.906E+00 0.690E+00 0.314E+00 -.142E-03 -.164E-03 -.170E-02
0.139E+03 0.830E+02 0.270E+02 -.141E+03 -.853E+02 -.268E+02 0.258E+01 0.224E+01 -.259E+00 -.122E-03 0.644E-04 -.486E-03
0.747E+02 0.289E+02 0.626E+02 -.734E+02 -.300E+02 -.662E+02 -.122E+01 0.116E+01 0.360E+01 -.852E-03 0.214E-03 -.265E-02
-.178E+02 -.452E+02 0.117E+02 0.168E+02 0.486E+02 -.163E+02 0.987E+00 -.339E+01 0.451E+01 0.966E-03 0.962E-03 -.215E-02
0.370E+02 -.162E+02 -.693E+02 -.387E+02 0.180E+02 0.750E+02 0.170E+01 -.175E+01 -.572E+01 -.444E-03 0.154E-02 -.109E-02
0.161E+03 0.214E+02 0.504E+01 -.163E+03 -.221E+02 -.657E+01 0.242E+01 0.744E+00 0.155E+01 -.311E-02 0.134E-02 -.123E-03
0.157E+03 0.159E+02 -.277E+02 -.159E+03 -.166E+02 0.274E+02 0.152E+01 0.617E+00 0.262E+00 -.361E-02 0.541E-03 -.636E-03
-.152E+02 -.377E+02 -.258E+02 0.170E+02 0.359E+02 0.185E+02 -.177E+01 0.180E+01 0.727E+01 -.968E-03 0.607E-03 -.141E-02
-.151E+03 -.861E+02 -.125E+03 0.153E+03 0.868E+02 0.126E+03 -.171E+01 -.707E+00 -.884E+00 0.253E-02 0.168E-02 0.201E-03
-.145E+03 -.394E+02 -.997E+02 0.147E+03 0.391E+02 0.100E+03 -.227E+01 0.275E+00 -.350E+00 0.247E-02 0.218E-02 0.497E-03
0.289E+01 -.253E+02 -.153E+02 -.890E+01 0.287E+02 0.177E+02 0.602E+01 -.344E+01 -.244E+01 -.416E-02 0.642E-03 0.612E-03
0.373E+02 -.373E+02 0.105E+03 -.378E+02 0.378E+02 -.107E+03 0.472E+00 -.548E+00 0.262E+01 -.316E-02 -.677E-03 0.476E-03
0.973E+02 -.623E+02 0.128E+03 -.982E+02 0.632E+02 -.129E+03 0.887E+00 -.923E+00 0.110E+01 -.200E-02 -.168E-02 0.213E-04
0.307E+02 0.406E+02 0.479E+02 -.271E+02 -.445E+02 -.510E+02 -.365E+01 0.388E+01 0.303E+01 -.206E-02 -.104E-02 -.961E-03
-.173E+02 0.506E+02 -.115E+03 0.173E+02 -.504E+02 0.116E+03 0.266E-01 -.195E+00 -.941E+00 -.191E-02 -.396E-03 -.717E-04
-.762E+02 0.542E+02 -.952E+02 0.772E+02 -.550E+02 0.963E+02 -.983E+00 0.786E+00 -.114E+01 -.155E-02 -.485E-03 0.621E-03
0.562E+02 -.146E+01 0.405E+02 -.579E+02 0.415E+01 -.377E+02 0.168E+01 -.270E+01 -.281E+01 -.571E-03 -.799E-03 -.862E-03
0.830E+02 0.514E+02 0.437E+02 -.841E+02 -.519E+02 -.432E+02 0.111E+01 0.551E+00 -.402E+00 -.522E-03 0.635E-03 -.220E-03
-.299E+02 -.229E+02 0.200E+02 0.300E+02 0.238E+02 -.193E+02 -.151E+00 -.961E+00 -.666E+00 -.118E-02 0.408E-03 -.317E-03
0.395E+02 -.102E+02 0.206E+02 -.419E+02 0.120E+02 -.175E+02 0.245E+01 -.176E+01 -.306E+01 -.193E-02 -.215E-03 0.238E-03
-.117E+03 -.447E+02 -.459E+01 0.119E+03 0.468E+02 0.452E+01 -.266E+01 -.213E+01 0.582E-01 -.638E-03 0.577E-03 -.595E-03
-.790E+02 0.193E+02 -.191E+02 0.801E+02 -.190E+02 0.188E+02 -.108E+01 -.250E+00 0.355E+00 -.781E-03 0.378E-03 -.533E-03
0.584E+02 0.929E+02 0.256E+00 -.589E+02 -.936E+02 -.995E+00 0.570E+00 0.771E+00 0.734E+00 -.238E-03 0.398E-03 -.453E-03
0.139E+03 0.972E+02 0.390E+02 -.142E+03 -.989E+02 -.391E+02 0.239E+01 0.178E+01 0.199E+00 0.484E-03 0.821E-03 -.333E-03
-.748E+01 0.757E+02 0.303E+01 0.995E+01 -.779E+02 -.572E+01 -.247E+01 0.225E+01 0.270E+01 -.402E-03 0.132E-03 -.510E-03
-.526E+02 0.452E+02 -.440E+02 0.538E+02 -.481E+02 0.411E+02 -.120E+01 0.290E+01 0.293E+01 -.748E-03 0.435E-04 -.110E-02
-.185E+02 0.133E+01 -.749E+02 0.155E+02 0.399E+01 0.770E+02 0.300E+01 -.532E+01 -.210E+01 -.292E-03 0.848E-04 -.694E-03
0.770E+02 0.658E+02 0.535E+02 -.788E+02 -.674E+02 -.550E+02 0.176E+01 0.164E+01 0.148E+01 0.108E-02 0.282E-03 -.919E-03
0.718E+02 0.627E+02 0.148E+02 -.739E+02 -.635E+02 -.152E+02 0.207E+01 0.826E+00 0.327E+00 0.205E-02 -.154E-02 -.200E-02
-.746E+02 0.337E+02 -.643E+02 0.778E+02 -.402E+02 0.630E+02 -.329E+01 0.657E+01 0.135E+01 0.235E-02 -.192E-02 -.140E-02
-.144E+03 -.660E+02 -.145E+03 0.146E+03 0.672E+02 0.145E+03 -.170E+01 -.119E+01 -.878E+00 0.194E-02 0.153E-03 0.136E-03
-.154E+03 -.240E+02 -.147E+03 0.157E+03 0.241E+02 0.149E+03 -.256E+01 -.121E+00 -.147E+01 0.746E-03 0.158E-03 -.863E-04
-.471E+02 -.561E+02 0.330E+02 0.441E+02 0.560E+02 -.368E+02 0.299E+01 0.819E-01 0.388E+01 0.101E-02 -.113E-02 -.175E-02
0.639E+00 -.717E+02 -.464E+02 0.482E-01 0.729E+02 0.484E+02 -.694E+00 -.122E+01 -.198E+01 0.137E-02 0.474E-03 -.811E-03
0.118E+03 0.183E+01 0.133E+02 -.120E+03 -.293E+01 -.125E+02 0.199E+01 0.110E+01 -.764E+00 0.239E-03 0.698E-03 -.136E-02
-.212E+02 0.851E+01 0.831E+02 0.249E+02 -.120E+02 -.795E+02 -.370E+01 0.348E+01 -.361E+01 0.704E-04 0.694E-04 -.101E-02
-.842E+02 -.706E+02 0.157E+03 0.858E+02 0.712E+02 -.158E+03 -.159E+01 -.605E+00 0.143E+01 0.631E-03 -.818E-03 -.122E-03
-.135E+03 -.560E+02 0.697E+02 0.138E+03 0.558E+02 -.699E+02 -.315E+01 0.170E+00 0.139E+00 0.889E-03 -.106E-02 -.581E-03
0.408E+02 -.233E+02 0.556E+02 -.413E+02 0.277E+02 -.581E+02 0.580E+00 -.440E+01 0.251E+01 -.365E-03 -.121E-03 0.230E-03
0.972E+01 -.261E+02 -.194E+02 -.104E+02 0.276E+02 0.194E+02 0.702E+00 -.151E+01 0.508E-01 -.315E-03 0.392E-03 -.698E-04
-.761E+02 0.754E+01 0.111E+03 0.762E+02 -.665E+01 -.112E+03 -.662E-01 -.883E+00 0.140E+01 -.440E-04 -.255E-03 0.519E-03
-.157E+02 -.256E+02 0.961E+02 0.133E+02 0.297E+02 -.977E+02 0.233E+01 -.401E+01 0.157E+01 -.415E-03 0.999E-06 0.509E-03
-.132E+03 0.541E+02 0.166E+03 0.132E+03 -.547E+02 -.169E+03 -.880E+00 0.593E+00 0.296E+01 -.386E-04 -.126E-03 0.619E-03
-.104E+03 0.532E+02 0.797E+02 0.105E+03 -.540E+02 -.804E+02 -.520E+00 0.731E+00 0.712E+00 -.863E-03 0.664E-03 0.107E-02
-.444E+02 -.361E+01 -.804E+02 0.446E+02 0.329E+01 0.812E+02 -.196E+00 0.308E+00 -.831E+00 -.707E-03 0.524E-03 0.305E-03
0.244E+02 -.376E+02 -.135E+03 -.260E+02 0.385E+02 0.138E+03 0.161E+01 -.876E+00 -.267E+01 -.266E-03 0.433E-03 -.583E-03
-.178E+02 0.202E+02 -.455E+02 0.201E+02 -.238E+02 0.466E+02 -.225E+01 0.360E+01 -.112E+01 -.204E-02 0.125E-02 -.114E-03
-.275E+02 0.708E+02 0.367E+02 0.300E+02 -.738E+02 -.344E+02 -.252E+01 0.304E+01 -.235E+01 -.196E-02 0.964E-03 0.271E-02
0.402E+02 -.337E+02 0.620E+02 -.433E+02 0.387E+02 -.643E+02 0.315E+01 -.490E+01 0.234E+01 -.262E-02 0.877E-03 0.808E-03
0.658E+02 0.831E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.600E+00 0.163E+01 0.111E+01 -.147E-02 0.231E-02 0.317E-02
0.832E+02 0.479E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.989E+00 0.851E+00 0.173E+01 -.180E-02 0.373E-02 0.250E-02
0.180E+02 0.144E+02 0.308E+02 -.137E+02 -.200E+02 -.294E+02 -.431E+01 0.552E+01 -.134E+01 -.311E-02 0.294E-02 -.616E-03
-.947E+01 -.110E+03 -.659E+02 0.978E+01 0.112E+03 0.671E+02 -.303E+00 -.191E+01 -.126E+01 -.360E-02 -.389E-03 -.307E-02
-.455E+02 -.961E+02 -.717E+02 0.464E+02 0.968E+02 0.730E+02 -.911E+00 -.693E+00 -.135E+01 -.316E-02 -.914E-03 -.194E-02
0.633E+02 -.345E+01 0.328E+02 -.674E+02 0.537E+01 -.393E+02 0.408E+01 -.192E+01 0.647E+01 0.883E-03 -.290E-03 0.206E-02
0.113E+03 -.480E+02 -.868E+02 -.115E+03 0.490E+02 0.887E+02 0.187E+01 -.994E+00 -.191E+01 0.490E-02 -.275E-02 -.585E-03
0.109E+03 -.739E+02 -.419E+02 -.110E+03 0.746E+02 0.415E+02 0.974E+00 -.687E+00 0.327E+00 0.429E-02 -.204E-02 -.562E-04
0.464E+02 -.439E+02 0.303E+02 -.477E+02 0.447E+02 -.321E+02 0.129E+01 -.842E+00 0.176E+01 0.174E-02 -.101E-02 0.223E-02
-.268E+02 0.445E+02 0.590E+02 0.265E+02 -.443E+02 -.601E+02 0.321E+00 -.214E+00 0.110E+01 -.182E-02 0.695E-03 0.363E-02
-.612E+02 0.714E+02 0.544E+02 0.623E+02 -.719E+02 -.557E+02 -.106E+01 0.454E+00 0.125E+01 -.275E-02 0.133E-02 0.503E-02
0.108E+03 0.548E+01 0.622E+02 -.114E+03 -.524E+01 -.637E+02 0.510E+01 -.238E+00 0.141E+01 0.466E-03 -.155E-02 -.119E-02
-.131E+03 0.356E+02 -.784E+01 0.139E+03 -.368E+02 0.676E+01 -.831E+01 0.117E+01 0.107E+01 0.101E-02 0.432E-04 0.726E-03
-.408E+02 0.386E+02 0.490E+02 0.425E+02 -.402E+02 -.521E+02 -.176E+01 0.161E+01 0.302E+01 -.102E-02 -.633E-03 -.224E-03
0.834E+02 -.723E+02 -.120E+03 -.845E+02 0.748E+02 0.125E+03 0.109E+01 -.247E+01 -.472E+01 -.191E-02 -.248E-02 -.157E-02
-.967E+02 -.141E+02 0.727E+02 0.100E+03 0.130E+02 -.751E+02 -.355E+01 0.107E+01 0.233E+01 0.120E-02 -.189E-03 0.348E-02
0.707E+02 0.850E+00 -.744E+02 -.691E+02 -.225E+01 0.764E+02 -.159E+01 0.139E+01 -.198E+01 0.200E-03 0.827E-03 -.307E-02
0.314E+02 0.619E+02 0.117E+03 -.331E+02 -.636E+02 -.121E+03 0.173E+01 0.169E+01 0.360E+01 -.143E-02 -.125E-02 -.111E-02
-.653E+00 0.222E+02 -.136E+03 0.105E+01 -.227E+02 0.141E+03 -.399E+00 0.507E+00 -.543E+01 -.295E-03 -.536E-04 -.112E-02
0.972E+01 0.889E+02 0.825E+02 -.126E+02 -.956E+02 -.848E+02 0.290E+01 0.675E+01 0.229E+01 0.239E-03 -.401E-03 -.294E-03
0.655E+02 -.286E+02 0.682E+02 -.666E+02 0.292E+02 -.700E+02 0.110E+01 -.602E+00 0.178E+01 -.337E-02 0.226E-02 0.411E-03
0.133E+03 0.912E+01 0.200E+02 -.158E+03 -.243E+02 0.101E+02 0.246E+02 0.152E+02 -.301E+02 0.412E-03 -.293E-03 -.160E-02
0.641E+02 0.174E+03 -.168E+03 -.838E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.124E+02 0.538E-03 0.100E-02 -.725E-03
0.701E+02 -.186E+03 0.238E+03 -.804E+02 0.227E+03 -.273E+03 0.103E+02 -.412E+02 0.352E+02 0.229E-02 -.871E-03 -.299E-02
-.270E+02 0.286E+03 -.142E+03 0.359E+02 -.329E+03 0.176E+03 -.890E+01 0.432E+02 -.347E+02 -.186E-03 -.104E-02 0.844E-03
-.169E+03 -.277E+03 0.225E+02 0.183E+03 0.331E+03 -.298E+02 -.139E+02 -.534E+02 0.734E+01 0.192E-02 0.233E-03 0.604E-03
-.646E+02 -.242E+02 0.106E+03 0.847E+02 0.365E+02 -.143E+03 -.201E+02 -.123E+02 0.375E+02 0.149E-02 -.784E-03 -.461E-02
-.106E+03 0.248E+03 -.119E+03 0.134E+03 -.295E+03 0.135E+03 -.276E+02 0.473E+02 -.160E+02 -.324E-02 -.863E-03 -.889E-04
0.159E+03 -.644E+02 0.175E+03 -.197E+03 0.810E+02 -.212E+03 0.382E+02 -.166E+02 0.361E+02 0.497E-03 -.309E-03 -.917E-03
-.116E+03 0.831E+02 -.250E+03 0.158E+03 -.101E+03 0.282E+03 -.420E+02 0.177E+02 -.324E+02 -.105E-02 -.164E-02 -.925E-03
0.181E+03 -.205E+03 -.974E+02 -.214E+03 0.250E+03 0.878E+02 0.326E+02 -.442E+02 0.953E+01 -.574E-03 0.625E-03 -.324E-02
-.156E+03 -.248E+02 -.143E+03 0.187E+03 0.171E+02 0.171E+03 -.311E+02 0.770E+01 -.279E+02 -.185E-02 0.161E-02 0.299E-02
-.200E+02 0.215E+03 0.115E+02 -.705E+01 -.261E+03 -.217E+02 0.271E+02 0.458E+02 0.102E+02 -.208E-02 -.752E-03 0.190E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.389E+02 -.345E+02 0.227E+02 0.502E-02 0.479E-03 0.821E-03
0.347E+03 0.131E+03 0.854E+01 -.397E+03 -.151E+03 0.117E+01 0.501E+02 0.200E+02 -.970E+01 -.175E-02 0.105E-02 -.328E-02
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.303E+03 -.318E+02 -.332E+01 -.407E+02 0.222E-02 -.394E-02 0.397E-03
-.212E+03 -.565E+02 -.195E+03 0.233E+03 0.826E+02 0.220E+03 -.210E+02 -.261E+02 -.250E+02 0.384E-02 0.151E-02 -.131E-02
0.241E+03 0.233E+03 0.156E+03 -.275E+03 -.277E+03 -.169E+03 0.334E+02 0.444E+02 0.131E+02 0.579E-03 -.160E-02 -.129E-02
-.112E+03 -.665E+02 0.193E+03 0.157E+03 0.918E+02 -.212E+03 -.442E+02 -.253E+02 0.196E+02 -.736E-03 0.872E-03 0.292E-03
0.218E+03 0.160E+03 0.155E+02 -.268E+03 -.179E+03 -.624E+01 0.506E+02 0.187E+02 -.931E+01 0.215E-02 0.142E-02 -.103E-02
-.283E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.383E+02 -.156E+02 -.106E-02 0.162E-02 -.244E-02
0.112E+03 -.969E+02 -.950E+02 -.120E+03 0.125E+03 0.128E+03 0.817E+01 -.277E+02 -.330E+02 -.156E-02 -.283E-03 -.341E-02
0.219E+03 0.546E+02 -.135E+03 -.245E+03 -.650E+02 0.180E+03 0.254E+02 0.104E+02 -.454E+02 -.413E-03 0.101E-03 -.542E-03
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.268E-03 -.285E-03 0.315E-03
0.890E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.269E+02 -.411E+02 -.272E-02 0.319E-03 -.197E-02
-.124E+02 0.815E+02 0.275E+03 0.196E+02 -.808E+02 -.331E+03 -.721E+01 -.679E+00 0.558E+02 -.274E-02 -.308E-03 0.340E-02
-.107E+02 -.423E+02 0.239E+01 0.109E+02 0.479E+02 -.468E+01 -.220E+00 -.554E+01 0.228E+01 0.641E-03 -.840E-05 -.385E-03
-.431E+01 0.566E+02 -.477E+02 0.378E+01 -.619E+02 0.502E+02 0.528E+00 0.534E+01 -.247E+01 0.261E-03 0.613E-04 -.670E-04
-.425E+02 -.143E+02 0.545E+02 0.459E+02 0.157E+02 -.591E+02 -.338E+01 -.147E+01 0.457E+01 -.330E-04 0.231E-03 0.301E-03
-.246E+02 -.425E+02 0.189E+02 0.285E+02 0.469E+02 -.184E+02 -.386E+01 -.438E+01 -.440E+00 0.759E-04 0.129E-03 -.145E-03
0.609E+02 0.206E+02 -.199E+02 -.645E+02 -.217E+02 0.243E+02 0.361E+01 0.112E+01 -.437E+01 0.156E-03 -.108E-03 -.351E-04
0.568E+02 0.468E+02 -.291E+01 -.607E+02 -.510E+02 0.236E+01 0.396E+01 0.424E+01 0.555E+00 0.185E-03 -.177E-03 -.843E-04
-.350E+02 0.259E+02 0.194E+02 0.386E+02 -.303E+02 -.212E+02 -.360E+01 0.432E+01 0.179E+01 -.375E-04 0.442E-04 -.306E-03
-.642E+02 -.479E+01 -.139E+01 0.700E+02 0.498E+01 0.195E+01 -.585E+01 -.179E+00 -.562E+00 -.255E-03 -.223E-03 -.337E-03
0.291E+02 -.352E+02 -.115E+02 -.324E+02 0.394E+02 0.137E+02 0.335E+01 -.421E+01 -.227E+01 0.109E-03 -.155E-03 -.137E-03
0.442E+02 0.775E+00 0.175E+02 -.500E+02 -.159E+01 -.175E+02 0.579E+01 0.814E+00 0.217E-01 0.175E-03 -.427E-04 -.645E-04
0.398E+02 -.230E+02 0.244E+01 -.440E+02 0.264E+02 -.500E+01 0.413E+01 -.337E+01 0.256E+01 -.513E-04 -.271E-04 -.785E-04
-.238E+02 0.314E+02 -.250E+02 0.280E+02 -.347E+02 0.275E+02 -.427E+01 0.331E+01 -.252E+01 -.389E-03 0.263E-04 -.936E-05
-.220E+01 0.380E+02 -.615E+02 0.230E+01 -.425E+02 0.655E+02 -.100E+00 0.449E+01 -.397E+01 -.824E-04 -.463E-03 0.350E-03
-.431E+02 0.232E+02 -.560E+02 0.471E+02 -.235E+02 0.602E+02 -.407E+01 0.243E+00 -.417E+01 0.218E-03 -.798E-03 0.588E-03
0.323E+02 -.252E+02 0.334E+02 -.325E+02 0.299E+02 -.371E+02 0.250E+00 -.470E+01 0.371E+01 -.610E-03 0.359E-04 -.748E-03
0.408E+02 -.273E+02 0.352E+02 -.451E+02 0.279E+02 -.391E+02 0.437E+01 -.584E+00 0.393E+01 -.664E-03 -.111E-05 -.497E-03
-.562E+02 0.228E+01 0.158E+02 0.605E+02 -.367E+01 -.194E+02 -.433E+01 0.139E+01 0.370E+01 0.113E-02 0.150E-04 -.101E-03
-.712E+02 -.904E+01 -.118E+02 0.768E+02 0.922E+01 0.135E+02 -.561E+01 -.184E+00 -.166E+01 0.944E-03 0.835E-04 0.719E-04
0.456E+02 -.287E+02 -.235E+02 -.499E+02 0.302E+02 0.271E+02 0.432E+01 -.157E+01 -.357E+01 -.753E-03 -.784E-04 0.474E-03
0.753E+02 -.217E+01 0.938E+01 -.809E+02 0.180E+01 -.110E+02 0.560E+01 0.375E+00 0.166E+01 -.106E-02 0.293E-03 0.658E-03
-.522E+02 -.365E+02 0.301E+02 0.568E+02 0.401E+02 -.303E+02 -.470E+01 -.359E+01 0.249E+00 0.271E-03 0.108E-03 -.399E-04
0.487E+02 0.327E+02 -.591E+01 -.534E+02 -.364E+02 0.613E+01 0.470E+01 0.361E+01 -.222E+00 -.119E-03 0.253E-04 -.176E-03
0.657E+02 0.178E+02 0.129E+02 -.699E+02 -.200E+02 -.166E+02 0.416E+01 0.218E+01 0.376E+01 -.625E-03 0.235E-03 -.463E-04
0.656E+02 0.126E+02 -.847E+01 -.712E+02 -.128E+02 0.999E+01 0.557E+01 0.241E+00 -.153E+01 -.899E-03 0.181E-04 0.235E-03
-.622E+02 -.321E+02 -.496E+02 0.662E+02 0.338E+02 0.535E+02 -.401E+01 -.167E+01 -.385E+01 0.679E-03 0.360E-03 0.143E-03
-.713E+02 -.846E+01 -.317E+02 0.771E+02 0.821E+01 0.303E+02 -.576E+01 0.244E+00 0.130E+01 0.819E-03 0.431E-03 0.119E-03
0.118E+02 -.698E+01 0.423E+02 -.111E+02 0.728E+01 -.482E+02 -.745E+00 -.292E+00 0.588E+01 -.549E-03 -.187E-03 0.181E-03
0.486E+02 -.339E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.386E+01 -.282E+01 0.330E+01 -.288E-03 -.495E-03 0.135E-03
-.188E+01 0.147E+02 -.596E+02 0.142E+01 -.145E+02 0.653E+02 0.467E+00 -.223E+00 -.569E+01 -.264E-03 -.127E-03 0.141E-03
-.377E+02 0.289E+02 -.384E+02 0.417E+02 -.315E+02 0.416E+02 -.400E+01 0.266E+01 -.318E+01 -.776E-04 -.156E-03 0.419E-03
-.405E+02 -.253E+02 -.978E+01 0.452E+02 0.289E+02 0.989E+01 -.472E+01 -.361E+01 -.114E+00 0.477E-05 0.287E-03 -.204E-03
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.124E+00 0.265E-03 0.197E-03 -.796E-04
0.414E+02 0.312E+02 0.389E+02 -.446E+02 -.356E+02 -.414E+02 0.321E+01 0.444E+01 0.245E+01 0.568E-03 0.229E-03 -.655E-04
0.479E+02 0.297E+02 0.115E+02 -.537E+02 -.297E+02 -.124E+02 0.588E+01 0.501E-01 0.855E+00 0.683E-03 -.216E-03 -.516E-03
-.456E+02 -.333E+02 -.478E+02 0.484E+02 0.376E+02 0.506E+02 -.280E+01 -.428E+01 -.279E+01 0.463E-03 0.214E-03 0.239E-03
-.681E+02 -.699E+01 -.524E+02 0.739E+02 0.634E+01 0.539E+02 -.577E+01 0.643E+00 -.153E+01 0.125E-03 0.249E-03 0.107E-03
0.577E+01 -.263E+02 -.577E+02 -.743E+01 0.279E+02 0.629E+02 0.168E+01 -.167E+01 -.516E+01 0.115E-03 0.366E-03 -.353E-04
0.734E+02 0.115E+02 -.186E+00 -.791E+02 -.122E+02 0.134E+01 0.572E+01 0.795E+00 -.115E+01 -.277E-03 0.154E-03 -.266E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.706E+02 -.152E+01 -.251E+01 0.515E+01 0.200E-03 -.992E-04 -.169E-04
-.414E+02 -.184E+02 0.146E+02 0.472E+02 0.195E+02 -.157E+02 -.576E+01 -.109E+01 0.100E+01 -.122E-03 -.158E-03 0.290E-04
-.407E+02 0.217E+02 0.635E+02 0.430E+02 -.230E+02 -.688E+02 -.231E+01 0.135E+01 0.526E+01 0.155E-03 -.104E-03 0.733E-04
0.245E+02 -.178E+02 -.569E+02 -.269E+02 0.191E+02 0.621E+02 0.242E+01 -.136E+01 -.521E+01 -.874E-04 0.603E-04 -.349E-03
0.230E+02 0.500E+02 0.549E+02 -.231E+02 -.550E+02 -.579E+02 0.586E-01 0.504E+01 0.298E+01 -.433E-03 0.413E-03 0.526E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.353E+01 0.631E+00 0.463E+01 -.219E-03 0.828E-03 0.577E-03
-.250E+00 -.462E+02 -.372E+02 0.144E+00 0.513E+02 0.401E+02 0.113E+00 -.507E+01 -.293E+01 -.774E-03 -.495E-03 -.790E-03
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.496E+00 -.477E+01 -.559E-03 -.148E-03 -.276E-03
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.172E+02 0.499E+02 0.205E+01 -.136E+01 -.536E+01 0.924E-03 -.529E-03 -.674E-03
0.442E+02 -.294E+02 -.178E+02 -.491E+02 0.325E+02 0.183E+02 0.482E+01 -.310E+01 -.463E+00 0.739E-03 -.237E-03 -.118E-03
-.142E+02 0.259E+02 0.250E+02 0.164E+02 -.274E+02 -.301E+02 -.219E+01 0.151E+01 0.508E+01 -.280E-03 0.110E-03 0.514E-03
-.400E+02 0.359E+02 0.211E+02 0.450E+02 -.388E+02 -.216E+02 -.495E+01 0.292E+01 0.499E+00 -.109E-02 0.466E-03 0.935E-03
0.558E+02 0.267E+01 0.315E+02 -.614E+02 -.452E+01 -.358E+02 0.556E+01 0.185E+01 0.433E+01 0.852E-04 -.140E-03 -.191E-03
0.100E+02 -.184E+02 0.175E+02 -.130E+02 0.202E+02 -.223E+02 0.294E+01 -.182E+01 0.484E+01 0.647E-03 -.361E-03 0.679E-03
-----------------------------------------------------------------------------------------------
0.880E+01 0.489E+01 0.604E+02 0.545E-12 0.121E-12 0.760E-12 -.880E+01 -.489E+01 -.603E+02 -.201E-01 -.145E-01 -.273E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67103 5.98734 11.87969 0.007038 0.001595 0.001001
0.30202 6.68453 12.47540 -0.005852 0.001329 -0.003607
0.39097 7.95761 11.89345 0.001259 -0.000030 0.005061
12.84769 8.07267 10.86337 0.002858 -0.000721 -0.001639
1.31648 8.90052 12.32615 0.002003 0.001643 0.000724
2.13004 8.48609 13.37435 -0.002793 -0.003962 -0.001370
2.05449 7.20406 0.46693 0.002981 -0.002235 0.004504
1.14422 6.25203 0.02391 -0.004424 -0.001736 -0.000235
2.90521 7.17513 1.68450 -0.004825 -0.000312 0.002360
3.02461 9.31729 0.74442 -0.006144 -0.001968 -0.004342
3.67125 9.07102 3.11032 0.011346 0.013371 0.009179
4.61107 10.09052 3.24796 0.000896 0.008273 0.010547
4.70250 10.80457 4.44435 -0.001079 0.001532 0.002369
3.84615 10.47829 5.49442 0.004750 0.001273 -0.002888
2.91193 9.44256 5.36473 0.000203 0.004527 0.000775
2.82403 8.73987 4.17711 0.000696 0.004994 -0.001410
4.49278 12.28028 7.01463 0.001234 0.000232 0.002694
5.88133 12.37951 7.04969 -0.009418 0.013305 0.008888
6.46264 0.03583 7.62890 -0.000724 0.005526 0.003130
5.65267 1.04393 8.15555 0.005644 -0.010792 0.000626
4.25973 0.95076 8.07759 0.008434 -0.001974 -0.000594
3.68565 13.30197 7.50312 0.008338 -0.004695 0.000338
7.21193 2.06599 9.85040 -0.006274 -0.016380 -0.008563
7.33260 3.43522 10.42068 -0.006272 0.000253 -0.003431
6.37404 4.25072 9.81105 -0.004238 0.005459 -0.001681
5.68176 3.45354 8.77610 0.006752 -0.005894 -0.002083
6.17629 5.58342 10.15916 0.002231 -0.002401 -0.002549
7.05476 6.06441 11.12165 -0.004820 0.006389 -0.004233
8.03143 5.25595 11.70849 -0.001142 0.004308 -0.002022
8.19548 3.91016 11.40167 -0.002330 0.010125 0.005678
8.89014 6.10902 12.55694 -0.000898 -0.001433 0.006827
7.25452 7.45822 11.59950 -0.002976 0.006664 0.000100
9.31828 8.56547 12.54553 0.010026 0.007164 -0.003214
10.31821 8.50520 0.05215 -0.007810 -0.003893 -0.001321
11.31133 9.47491 0.08325 -0.003615 0.005205 0.000574
11.28638 10.52835 12.64355 0.000806 -0.003053 0.000422
10.25467 10.63407 11.71139 0.001912 -0.008865 0.000350
9.27237 9.65070 11.65522 -0.001238 -0.005039 -0.001499
12.64316 11.96821 0.42316 0.010905 0.010200 0.012680
0.44519 12.09720 0.79783 -0.002412 0.000494 0.009181
0.76526 12.49584 2.10150 -0.005447 0.001422 0.007929
13.27373 12.79877 2.99441 -0.002079 -0.001798 -0.006683
11.93917 12.77729 2.56472 0.012130 -0.001353 -0.006431
11.61895 12.34826 1.29297 0.006879 -0.002628 -0.001052
12.61705 12.31913 5.28801 0.000110 0.001439 -0.008400
12.67743 13.02955 6.57042 0.011116 0.012208 -0.008796
0.19820 0.47350 6.50629 0.004746 0.014934 0.010374
0.67974 0.52619 5.08131 0.000549 -0.013540 -0.012937
0.61988 1.16242 7.64123 -0.003276 -0.002535 0.003085
13.38507 0.96196 8.78937 0.015208 0.005684 0.001598
12.21875 0.20232 8.76382 0.006549 0.004736 -0.000603
11.85243 12.89163 7.67457 0.007031 0.002555 -0.002344
11.52124 0.31181 10.05668 0.003041 0.004278 0.018414
0.04685 1.48917 10.20398 0.004834 0.001880 -0.007885
11.98404 1.47645 12.21690 -0.000606 0.001549 0.002792
10.63278 1.48908 12.60985 -0.019272 0.011237 0.023859
10.26116 1.93558 0.40670 -0.004513 0.001779 0.000077
11.22809 2.40219 1.29895 0.010342 -0.006567 -0.019416
12.57561 2.36632 0.93093 -0.000900 -0.002893 -0.011049
12.95452 1.89520 13.14702 0.003609 0.006186 0.007144
9.82625 3.39355 3.05812 0.003490 0.001264 -0.013550
8.87435 4.03543 2.25803 -0.002724 -0.002168 0.002709
7.80733 4.71462 2.85394 -0.002677 0.001648 0.000095
7.68109 4.75655 4.24124 0.002162 -0.004067 -0.020310
8.62848 4.09711 5.03763 -0.008815 0.007190 -0.011982
9.68969 3.41576 4.45453 -0.001910 -0.002066 0.001534
5.44321 5.37633 5.40524 -0.009187 -0.002214 -0.003805
5.16181 6.51660 6.35164 0.001616 0.006083 0.001998
6.27057 7.37170 6.34696 -0.005241 0.005601 0.008832
7.22068 6.88359 5.32478 0.000744 0.006892 -0.004896
6.41161 8.45266 7.21414 0.002401 -0.009330 -0.009511
5.33809 8.65874 8.06829 -0.007423 0.005375 0.005402
4.18497 7.87236 8.02500 0.000317 -0.000836 -0.006230
4.06482 6.76824 7.17700 -0.000134 0.006306 0.003753
3.18017 8.49596 8.93379 0.001521 0.004803 0.010194
5.13591 9.75955 9.04014 0.001435 0.009353 0.008671
3.06931 10.78662 10.00764 -0.009897 -0.007199 -0.010977
1.70510 10.93746 9.73476 -0.009530 0.009381 -0.000108
1.03200 12.10435 10.08871 -0.005195 0.007097 -0.005480
1.73204 13.18547 10.63320 -0.003007 -0.010734 -0.002278
3.06298 12.99236 11.01870 -0.007042 -0.004093 -0.006190
3.72427 11.79810 10.73209 -0.002902 -0.009785 -0.004629
1.50338 3.63305 10.04172 -0.009857 0.002946 0.029879
0.10020 3.06473 10.20348 -0.005236 -0.004295 0.010991
12.64009 3.59413 9.21875 -0.015692 0.002238 -0.005167
13.03402 4.30924 8.13875 -0.011657 -0.010892 0.008543
0.90412 4.52936 7.85537 0.004495 0.005685 0.003062
1.86308 4.17887 8.74242 0.029995 -0.002658 -0.011323
11.14449 5.87618 7.93487 -0.005292 -0.000882 -0.002327
10.92827 6.99949 7.01756 -0.000484 0.002108 0.002969
11.57103 6.71544 5.80371 -0.003861 0.000096 0.013067
12.36260 5.47288 5.99032 0.004744 -0.006668 -0.005973
11.43973 7.54057 4.68903 0.003164 -0.008247 0.005362
10.67894 8.68510 4.90551 -0.000354 -0.004193 0.009262
10.15488 9.01482 6.15758 0.003136 -0.012391 0.010548
10.23751 8.17826 7.25851 0.000853 -0.004736 0.002775
9.37211 10.25961 6.03388 0.003918 -0.003795 0.003525
10.14574 9.66961 3.92821 -0.002622 0.008612 -0.005333
8.65656 11.69427 4.15210 -0.007470 0.008387 -0.007110
7.86100 11.57966 3.00779 -0.003218 0.003820 0.003098
7.06721 12.65034 2.59467 0.000266 0.005024 0.000058
7.07217 0.36812 3.33955 -0.002514 0.003946 0.001135
7.91164 0.49583 4.45186 0.003351 -0.005636 -0.000260
8.70456 12.90630 4.85343 -0.001226 -0.005703 0.000064
5.61835 1.72529 1.94629 -0.001130 0.002692 0.000379
4.43066 2.45372 2.05865 0.008304 -0.001718 -0.011079
3.78234 2.86491 0.89695 -0.005863 0.003429 0.004821
4.29877 2.54371 13.10854 0.000881 -0.003303 0.010262
5.48287 1.81184 13.02071 -0.001042 -0.003372 0.005120
6.16240 1.40945 0.69921 -0.007655 0.002802 0.005681
12.13053 6.88025 10.96441 0.004055 -0.001394 0.000418
3.40683 8.49292 1.83843 -0.004856 -0.001350 -0.009198
6.21406 2.15311 8.84372 0.003679 -0.003005 0.010511
8.45624 7.44714 12.35218 0.009859 0.007094 0.002179
13.45407 13.01183 4.39333 -0.003655 -0.000977 0.011413
12.34576 1.05564 10.90227 -0.001948 -0.007005 -0.017552
6.75524 5.63253 4.90013 0.002127 -0.012520 -0.003885
3.77793 9.66510 9.47242 -0.001446 -0.002196 -0.004982
12.11233 5.04186 7.33829 -0.004370 0.011001 0.005340
9.35148 10.57646 4.67222 0.004843 0.002423 -0.002743
3.80974 11.10762 6.71375 0.005298 0.003124 0.002921
12.24553 4.86562 12.12467 0.007317 -0.004400 0.007148
12.60665 8.97535 10.07390 0.007427 -0.003704 0.009890
3.10333 6.24770 2.45437 -0.003454 -0.008944 -0.002422
3.32998 10.49101 0.60431 -0.000146 -0.001073 -0.005014
12.31725 11.47088 12.63926 0.004870 0.001636 -0.010511
7.79645 1.05128 10.18884 -0.003492 0.002014 0.003653
4.82207 3.82931 7.99072 0.001446 0.009890 -0.003820
9.80996 5.74640 13.27278 -0.000153 0.000973 0.000239
6.54614 8.43028 11.38360 0.010136 0.002830 -0.002568
10.97552 2.78080 2.60964 -0.011561 0.005057 0.005443
11.99672 11.29280 5.04437 -0.000745 -0.004172 0.000643
1.51244 1.25843 4.57896 0.004169 0.002371 0.006720
10.40986 13.32226 10.30418 -0.008864 -0.000794 -0.001251
2.27471 3.69536 11.00608 0.003329 -0.004367 -0.023389
1.22888 1.00184 10.84462 -0.014398 0.003455 -0.000974
4.74689 4.42597 5.11500 -0.002566 -0.006320 -0.005016
8.22041 7.44198 4.89388 -0.007443 -0.002536 0.000693
2.04240 8.09382 9.14721 -0.009486 -0.011700 -0.004182
5.94635 10.60187 9.37951 -0.008552 -0.000201 0.001297
6.24508 1.44047 3.14652 0.007312 -0.001739 -0.004848
10.59713 5.67142 9.01713 -0.001392 -0.010997 -0.006082
13.11126 4.91023 5.21085 -0.004778 0.000398 -0.003219
8.81021 10.87332 6.93783 0.000223 0.000470 0.005976
10.29133 9.69326 2.72096 -0.000127 -0.003586 -0.006383
1.35867 9.90761 11.91671 0.001179 -0.007529 -0.002482
1.04812 5.26741 0.48206 -0.001325 -0.003348 0.002957
5.24630 10.35612 2.40542 0.002660 -0.003368 0.006665
5.41845 11.61939 4.53726 -0.008224 -0.001514 0.002487
2.23516 9.22897 6.19255 -0.002838 0.008307 -0.000185
2.07796 7.95361 4.06415 0.000344 0.000444 -0.000190
6.52502 11.57345 6.70411 -0.004576 0.004897 0.000203
7.54617 0.08879 7.72169 -0.000593 0.007527 0.001034
3.63499 1.73104 8.50616 0.006574 -0.000392 -0.000546
2.60811 13.15996 7.49532 -0.004658 -0.001655 -0.003001
5.41768 6.20546 9.68638 0.004209 -0.003472 -0.000201
8.97168 3.29992 11.86246 0.010569 -0.009171 0.008544
10.33460 7.69549 0.77411 0.004382 0.016452 -0.004945
12.08388 9.42972 0.84931 0.000534 0.001587 0.001147
10.21581 11.48348 11.03229 0.002736 -0.002206 -0.008709
8.47241 9.73948 10.92088 0.009831 -0.000877 -0.002470
1.24191 11.83497 0.10171 -0.000923 0.001893 0.001483
1.80813 12.52771 2.41827 0.001105 -0.001951 0.007598
11.14183 13.07219 3.24640 0.004547 0.000079 0.001702
10.57886 12.27993 0.97752 0.003069 0.002449 -0.006934
1.48793 1.82041 7.61203 -0.017375 -0.012451 -0.001511
10.98816 12.22677 7.70483 -0.021320 -0.009770 -0.000049
9.86853 1.11433 11.93154 0.000948 0.002786 -0.005294
9.21131 1.89583 0.69692 0.008332 -0.000840 -0.004138
13.33162 2.68494 1.65121 -0.012307 -0.007786 -0.011593
0.47647 1.85575 12.89949 -0.006671 -0.002744 -0.008832
9.00226 4.07137 1.17897 -0.007911 0.004034 0.016937
7.08642 5.24771 2.23182 0.006278 -0.004684 0.001128
8.53914 4.14321 6.12541 0.007004 -0.001233 0.000923
10.44188 2.91264 5.06406 -0.000451 0.001143 0.001952
7.28452 9.10511 7.22647 0.001376 0.000914 -0.001163
3.17077 6.14925 7.15552 -0.007484 -0.006835 -0.001420
1.13245 10.13642 9.27368 0.006743 0.005230 0.008992
13.50069 12.12480 9.92435 0.011176 0.005045 0.005565
3.58966 0.32549 11.53374 0.002533 -0.000644 0.002684
4.76515 11.68362 11.02102 0.008238 -0.006725 0.005950
13.31119 3.36819 11.21447 0.012895 -0.004639 -0.018067
11.58363 3.42893 9.42706 0.006318 0.002432 0.001114
1.17508 5.01044 6.91549 -0.000952 -0.000288 -0.010679
2.91573 4.39073 8.55942 0.005266 -0.001608 -0.008734
11.87094 7.29179 3.71899 0.002400 0.000207 -0.005861
9.78387 8.42003 8.22020 0.006034 -0.001309 -0.000792
7.83853 10.63927 2.45732 -0.005111 0.006173 0.000871
6.41104 12.53462 1.73301 0.007582 -0.000455 0.005292
7.89686 1.43389 5.00325 0.006207 -0.003665 0.000241
9.33575 13.00108 5.73475 0.000162 0.001000 0.004676
4.04938 2.70195 3.05006 0.000005 0.006561 0.003889
2.86457 3.44918 0.97999 -0.002398 0.001646 0.001934
5.89651 1.53536 12.05054 -0.007463 -0.002455 -0.000429
7.09946 0.86093 0.61653 0.008157 -0.007307 -0.001746
11.34910 6.62574 10.35129 0.001698 -0.000922 0.007755
3.77387 2.86763 12.21207 -0.008181 0.002438 -0.006468
-----------------------------------------------------------------------------------
total drift: -0.015360 -0.013062 0.051218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6165220678 eV
energy without entropy= -1428.6652884418 energy(sigma->0) = -1428.63277753
d Force = 0.3273551E-03[ 0.249E-03, 0.406E-03] d Energy = 0.3418491E-03-0.145E-04
d Force =-0.1123580E+01[-0.112E+01,-0.112E+01] d Ewald =-0.1123579E+01-0.378E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000342 1 .order -0.000327 -0.000406 -0.000249
(g-gl).g = 0.207E-02 g.g = 0.213E-02 gl.gl = 0.178E-02
g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho = 0.410E-04
gamma = 1.16496
trial = 0.18628
opt step = 0.48041 (harmonic = 0.48041) maximal distance =0.00248615
next E = -1428.616704 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1204525E-03 (-0.2514025E-01)
number of electron 691.9999993 magnetization
augmentation part 29.5092323 magnetization
free energy = -0.142861640282E+04 energy without entropy= -0.142866515884E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.4279397E-03 (-0.5328426E-03)
number of electron 691.9999993 magnetization
augmentation part 29.5088662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
0.9670
free energy = -0.142861683076E+04 energy without entropy= -0.142866550958E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2783086E-04 (-0.1274576E-04)
number of electron 691.9999993 magnetization
augmentation part 29.5089101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
0.9813 1.9948
free energy = -0.142861680293E+04 energy without entropy= -0.142866549402E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.8586940E-06 (-0.6317895E-05)
number of electron 691.9999993 magnetization
augmentation part 29.5089101 magnetization
free energy = -0.142861680379E+04 energy without entropy= -0.142866538810E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1523 2 -55.2445 3 -55.2619 4 -57.1738 5 -55.1059
6 -55.3098 7 -55.3262 8 -55.2106 9 -57.2467 10 -57.2687
11 -55.3577 12 -54.4429 13 -54.3244 14 -55.8751 15 -54.3770
16 -54.4943 17 -55.6857 18 -54.2654 19 -54.3617 20 -55.4096
21 -54.4163 22 -54.2549 23 -57.4302 24 -55.5408 25 -55.5381
26 -57.4732 27 -55.4409 28 -55.5458 29 -55.5127 30 -55.3617
31 -57.4081 32 -57.4536 33 -55.3286 34 -54.1347 35 -54.0859
36 -55.4449 37 -53.8951 38 -54.1576 39 -55.5886 40 -54.1545
41 -54.3215 42 -55.2709 43 -54.2820 44 -54.1399 45 -57.3180
46 -55.3466 47 -55.4292 48 -57.3143 49 -55.2984 50 -55.4995
51 -55.2685 52 -55.2155 53 -56.9563 54 -57.5095 55 -55.3885
56 -54.2150 57 -54.3066 58 -55.7171 59 -54.1923 60 -54.2895
61 -55.9987 62 -54.4066 63 -54.5797 64 -55.4223 65 -54.6844
66 -54.5273 67 -57.2354 68 -55.4050 69 -55.4040 70 -57.2959
71 -55.2421 72 -55.3469 73 -55.3966 74 -55.3277 75 -57.3355
76 -57.1812 77 -55.3248 78 -54.1868 79 -54.2411 80 -55.7657
81 -54.1507 82 -54.2016 83 -56.4575 84 -55.0471 85 -55.0406
86 -56.0558 87 -55.1931 88 -54.6305 89 -57.8801 90 -55.6091
91 -55.6166 92 -57.7301 93 -55.4239 94 -55.4495 95 -55.4318
96 -55.4101 97 -57.3544 98 -57.3014 99 -55.4535 100 -54.5539
101 -54.4415 102 -55.8722 103 -54.3234 104 -54.5314 105 -55.4708
106 -53.7984 107 -53.8605 108 -53.6639 109 -53.9921 110 -54.0567
111 -70.2714 112 -70.6249 113 -70.9135 114 -70.8776 115 -70.6990
116 -70.5766 117 -70.6132 118 -70.7024 119 -71.1984 120 -70.8036
121 -77.2681 122 -75.8429 123 -75.8182 124 -75.9463 125 -76.0055
126 -76.8737 127 -76.1032 128 -76.1956 129 -76.1503 130 -76.1587
131 -77.3183 132 -76.0957 133 -75.9506 134 -75.5383 135 -75.7576
136 -77.1990 137 -75.8650 138 -76.0315 139 -76.0207 140 -75.8920
141 -77.1385 142 -76.7012 143 -76.4538 144 -76.0680 145 -75.9931
146 -37.9644 147 -38.1178 148 -37.6285 149 -37.6373 150 -37.7614
151 -37.7727 152 -37.4845 153 -37.5087 154 -37.7506 155 -37.6545
156 -38.4147 157 -38.2278 158 -37.2927 159 -37.4240 160 -36.9711
161 -37.2943 162 -37.3473 163 -37.4323 164 -37.5861 165 -37.4480
166 -38.2950 167 -38.1398 168 -37.2521 169 -37.7232 170 -37.4171
171 -37.4430 172 -37.6361 173 -37.7367 174 -38.0456 175 -37.8765
176 -38.1771 177 -38.2728 178 -37.2815 179 -37.6839 180 -37.3838
181 -37.2163 182 -37.8811 183 -38.1198 184 -38.1951 185 -37.7476
186 -38.3392 187 -38.3701 188 -37.7117 189 -37.7534 190 -37.6063
191 -37.8231 192 -36.8970 193 -37.0510 194 -37.3455 195 -37.5860
196 -39.8467 197 -36.8263
E-fermi : -0.3990 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9934 2.00000
2 -22.6733 2.00000
3 -22.6647 2.00000
4 -22.6290 2.00000
5 -22.6279 2.00000
6 -22.5805 2.00000
7 -22.5634 2.00000
8 -22.5373 2.00000
9 -22.4725 2.00000
10 -22.4465 2.00000
11 -22.4078 2.00000
12 -22.4016 2.00000
13 -22.3582 2.00000
14 -22.2987 2.00000
15 -22.2255 2.00000
16 -22.1050 2.00000
17 -22.0914 2.00000
18 -21.9807 2.00000
19 -21.9364 2.00000
20 -21.8956 2.00000
21 -21.8901 2.00000
22 -21.8706 2.00000
23 -21.8023 2.00000
24 -21.7406 2.00000
25 -21.4900 2.00000
26 -20.2777 2.00000
27 -19.9533 2.00000
28 -19.8924 2.00000
29 -19.8776 2.00000
30 -19.7731 2.00000
31 -19.7367 2.00000
32 -19.7339 2.00000
33 -19.7041 2.00000
34 -19.6558 2.00000
35 -19.3827 2.00000
36 -18.1663 2.00000
37 -18.1084 2.00000
38 -17.9785 2.00000
39 -17.9386 2.00000
40 -17.7541 2.00000
41 -17.2851 2.00000
42 -17.1360 2.00000
43 -17.1172 2.00000
44 -16.9780 2.00000
45 -16.9059 2.00000
46 -16.8474 2.00000
47 -16.7688 2.00000
48 -16.6912 2.00000
49 -16.5927 2.00000
50 -16.4066 2.00000
51 -16.0233 2.00000
52 -15.9580 2.00000
53 -15.8652 2.00000
54 -15.7567 2.00000
55 -15.6239 2.00000
56 -15.3661 2.00000
57 -15.2761 2.00000
58 -15.2598 2.00000
59 -15.0750 2.00000
60 -15.0102 2.00000
61 -14.9931 2.00000
62 -14.7850 2.00000
63 -14.7542 2.00000
64 -14.7259 2.00000
65 -14.4251 2.00000
66 -14.3377 2.00000
67 -14.2955 2.00000
68 -14.2224 2.00000
69 -14.1997 2.00000
70 -14.1776 2.00000
71 -14.0875 2.00000
72 -14.0313 2.00000
73 -13.9913 2.00000
74 -13.9757 2.00000
75 -13.9300 2.00000
76 -13.8719 2.00000
77 -13.7149 2.00000
78 -13.6486 2.00000
79 -13.4933 2.00000
80 -13.3872 2.00000
81 -13.0455 2.00000
82 -12.9227 2.00000
83 -12.8862 2.00000
84 -12.7918 2.00000
85 -12.6641 2.00000
86 -12.5679 2.00000
87 -12.5555 2.00000
88 -12.5065 2.00000
89 -12.4494 2.00000
90 -12.2887 2.00000
91 -12.1743 2.00000
92 -12.0036 2.00000
93 -11.9712 2.00000
94 -11.7458 2.00000
95 -11.7077 2.00000
96 -11.6241 2.00000
97 -11.4658 2.00000
98 -11.4517 2.00000
99 -11.3246 2.00000
100 -11.2118 2.00000
101 -11.1709 2.00000
102 -11.0738 2.00000
103 -11.0448 2.00000
104 -10.9976 2.00000
105 -10.9769 2.00000
106 -10.9014 2.00000
107 -10.8381 2.00000
108 -10.6915 2.00000
109 -10.6515 2.00000
110 -10.5723 2.00000
111 -10.5493 2.00000
112 -10.5302 2.00000
113 -10.4240 2.00000
114 -10.3808 2.00000
115 -10.3396 2.00000
116 -10.2716 2.00000
117 -10.2670 2.00000
118 -10.2056 2.00000
119 -10.1850 2.00000
120 -10.1064 2.00000
121 -10.0562 2.00000
122 -10.0084 2.00000
123 -9.9219 2.00000
124 -9.8011 2.00000
125 -9.7147 2.00000
126 -9.5729 2.00000
127 -9.4728 2.00000
128 -9.4194 2.00000
129 -9.3305 2.00000
130 -9.2203 2.00000
131 -9.1769 2.00000
132 -9.1177 2.00000
133 -9.0972 2.00000
134 -9.0437 2.00000
135 -8.9514 2.00000
136 -8.8614 2.00000
137 -8.8191 2.00000
138 -8.8038 2.00000
139 -8.7896 2.00000
140 -8.7080 2.00000
141 -8.6978 2.00000
142 -8.4667 2.00000
143 -8.4035 2.00000
144 -8.3520 2.00000
145 -8.2850 2.00000
146 -8.1420 2.00000
147 -8.1069 2.00000
148 -8.0836 2.00000
149 -8.0133 2.00000
150 -7.9062 2.00000
151 -7.8630 2.00000
152 -7.8446 2.00000
153 -7.7977 2.00000
154 -7.7885 2.00000
155 -7.7136 2.00000
156 -7.6718 2.00000
157 -7.6271 2.00000
158 -7.5741 2.00000
159 -7.5276 2.00000
160 -7.4268 2.00000
161 -7.3914 2.00000
162 -7.3448 2.00000
163 -7.2989 2.00000
164 -7.2162 2.00000
165 -7.1946 2.00000
166 -7.1585 2.00000
167 -7.1418 2.00000
168 -7.1218 2.00000
169 -7.1176 2.00000
170 -7.1014 2.00000
171 -7.0556 2.00000
172 -7.0337 2.00000
173 -7.0218 2.00000
174 -7.0059 2.00000
175 -6.9640 2.00000
176 -6.9365 2.00000
177 -6.9144 2.00000
178 -6.8894 2.00000
179 -6.8554 2.00000
180 -6.8230 2.00000
181 -6.8147 2.00000
182 -6.7957 2.00000
183 -6.7487 2.00000
184 -6.7422 2.00000
185 -6.6907 2.00000
186 -6.6856 2.00000
187 -6.6601 2.00000
188 -6.6372 2.00000
189 -6.5896 2.00000
190 -6.5728 2.00000
191 -6.5246 2.00000
192 -6.4780 2.00000
193 -6.4600 2.00000
194 -6.4390 2.00000
195 -6.3989 2.00000
196 -6.3812 2.00000
197 -6.3778 2.00000
198 -6.3551 2.00000
199 -6.3358 2.00000
200 -6.2944 2.00000
201 -6.2696 2.00000
202 -6.2260 2.00000
203 -6.1967 2.00000
204 -6.1813 2.00000
205 -6.1458 2.00000
206 -6.1269 2.00000
207 -6.1058 2.00000
208 -6.0987 2.00000
209 -6.0525 2.00000
210 -6.0281 2.00000
211 -6.0058 2.00000
212 -5.9939 2.00000
213 -5.9516 2.00000
214 -5.9441 2.00000
215 -5.9197 2.00000
216 -5.9061 2.00000
217 -5.8907 2.00000
218 -5.8694 2.00000
219 -5.8520 2.00000
220 -5.8275 2.00000
221 -5.7992 2.00000
222 -5.7692 2.00000
223 -5.7566 2.00000
224 -5.7137 2.00000
225 -5.6926 2.00000
226 -5.6823 2.00000
227 -5.6391 2.00000
228 -5.6190 2.00000
229 -5.5781 2.00000
230 -5.5519 2.00000
231 -5.5325 2.00000
232 -5.5188 2.00000
233 -5.5164 2.00000
234 -5.4615 2.00000
235 -5.4519 2.00000
236 -5.4011 2.00000
237 -5.3796 2.00000
238 -5.3589 2.00000
239 -5.3297 2.00000
240 -5.3102 2.00000
241 -5.2857 2.00000
242 -5.2575 2.00000
243 -5.2402 2.00000
244 -5.2079 2.00000
245 -5.1906 2.00000
246 -5.1786 2.00000
247 -5.1206 2.00000
248 -5.1028 2.00000
249 -5.0934 2.00000
250 -5.0773 2.00000
251 -5.0574 2.00000
252 -5.0121 2.00000
253 -4.9813 2.00000
254 -4.9666 2.00000
255 -4.9412 2.00000
256 -4.9203 2.00000
257 -4.8528 2.00000
258 -4.8422 2.00000
259 -4.8201 2.00000
260 -4.7846 2.00000
261 -4.7693 2.00000
262 -4.7387 2.00000
263 -4.6944 2.00000
264 -4.6439 2.00000
265 -4.6301 2.00000
266 -4.5635 2.00000
267 -4.4919 2.00000
268 -4.4001 2.00000
269 -4.3421 2.00000
270 -4.3176 2.00000
271 -4.2958 2.00000
272 -4.1466 2.00000
273 -4.1445 2.00000
274 -4.1114 2.00000
275 -4.0805 2.00000
276 -3.9938 2.00000
277 -3.9924 2.00000
278 -3.8712 2.00000
279 -3.8148 2.00000
280 -3.7112 2.00000
281 -3.6077 2.00000
282 -3.5658 2.00000
283 -3.4526 2.00000
284 -3.4458 2.00000
285 -3.4238 2.00000
286 -3.4076 2.00000
287 -3.2707 2.00000
288 -3.1380 2.00000
289 -3.0643 2.00000
290 -2.9880 2.00000
291 -2.9348 2.00000
292 -2.9089 2.00000
293 -2.8753 2.00000
294 -2.8711 2.00000
295 -2.8496 2.00000
296 -2.8140 2.00000
297 -2.7850 2.00000
298 -2.7564 2.00000
299 -2.7446 2.00000
300 -2.6833 2.00000
301 -2.6393 2.00000
302 -2.6296 2.00000
303 -2.6011 2.00000
304 -2.5640 2.00000
305 -2.5175 2.00000
306 -2.4953 2.00000
307 -2.4755 2.00000
308 -2.3939 2.00000
309 -2.3800 2.00000
310 -2.3749 2.00000
311 -2.3587 2.00000
312 -2.3220 2.00000
313 -2.3038 2.00000
314 -2.2941 2.00000
315 -2.2392 2.00000
316 -2.2238 2.00000
317 -2.1913 2.00000
318 -2.0776 2.00000
319 -1.9909 2.00000
320 -1.9397 2.00000
321 -1.8966 2.00000
322 -1.8643 2.00000
323 -1.8507 2.00000
324 -1.8196 2.00000
325 -1.8074 2.00000
326 -1.7943 2.00000
327 -1.7782 2.00000
328 -1.7470 2.00000
329 -1.6909 2.00000
330 -1.6481 2.00000
331 -1.6425 2.00000
332 -1.5645 2.00000
333 -1.5544 2.00000
334 -1.5081 2.00000
335 -1.4995 2.00000
336 -1.4710 2.00000
337 -1.4566 2.00000
338 -1.4135 2.00000
339 -1.3906 2.00000
340 -1.3174 2.00000
341 -1.2102 2.00000
342 -0.8987 2.00233
343 -0.7267 2.04259
344 -0.6515 2.07050
345 -0.5572 1.97536
346 -0.5361 1.90921
347 0.4869 -0.00000
348 0.5867 -0.00000
349 0.7844 -0.00000
350 0.8416 -0.00000
351 1.0202 -0.00000
352 1.1483 -0.00000
353 1.6041 -0.00000
354 1.6224 -0.00000
355 1.7696 -0.00000
356 1.7941 -0.00000
357 1.8436 -0.00000
358 1.9104 -0.00000
359 1.9255 -0.00000
360 2.1126 -0.00000
361 2.1733 -0.00000
362 2.6818 -0.00000
363 2.9165 -0.00000
364 3.0155 -0.00000
365 3.0255 -0.00000
366 3.0795 -0.00000
367 3.1690 -0.00000
368 3.1913 -0.00000
369 3.2264 -0.00000
370 3.3036 -0.00000
371 3.3149 -0.00000
372 3.3565 -0.00000
373 3.3823 -0.00000
374 3.4769 -0.00000
375 3.5456 -0.00000
376 3.5473 -0.00000
377 3.5868 -0.00000
378 3.6134 -0.00000
379 3.6873 -0.00000
380 3.7772 -0.00000
381 3.8140 -0.00000
382 3.9918 -0.00000
383 4.0716 -0.00000
384 4.1679 -0.00000
385 4.3939 -0.00000
386 4.5653 -0.00000
387 4.6039 -0.00000
388 4.6296 -0.00000
389 4.6560 -0.00000
390 4.6719 -0.00000
391 4.7239 -0.00000
392 4.7622 -0.00000
393 4.8009 -0.00000
394 4.8214 -0.00000
395 4.8681 -0.00000
396 4.9364 0.00000
397 4.9570 0.00000
398 4.9820 0.00000
399 5.0065 0.00000
400 5.0267 0.00000
401 5.0396 0.00000
402 5.0882 0.00000
403 5.1045 0.00000
404 5.1354 0.00000
405 5.2190 0.00000
406 5.2435 0.00000
407 5.3641 0.00000
408 5.4117 0.00000
409 5.4603 0.00000
410 5.5276 0.00000
411 5.6009 0.00000
412 5.6611 0.00000
413 5.7016 0.00000
414 5.7988 0.00000
415 5.8733 0.00000
416 5.9386 0.00000
417 5.9834 0.00000
418 6.0792 0.00000
419 6.1444 0.00000
420 6.1699 0.00000
421 6.2107 0.00000
422 6.2742 0.00000
423 6.3238 0.00000
424 6.3567 0.00000
425 6.3624 0.00000
426 6.4288 0.00000
427 6.5107 0.00000
428 6.5604 0.00000
429 6.5901 0.00000
430 6.6691 0.00000
431 6.7016 0.00000
432 6.7162 0.00000
433 6.7286 0.00000
434 6.7774 0.00000
435 6.7905 0.00000
436 6.8500 0.00000
437 6.8798 0.00000
438 6.9146 0.00000
439 6.9341 0.00000
440 6.9954 0.00000
441 6.9999 0.00000
442 7.0311 0.00000
443 7.0777 0.00000
444 7.1323 0.00000
445 7.1423 0.00000
446 7.1749 0.00000
447 7.1923 0.00000
448 7.2229 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.452 -0.032 -0.315 -0.105 -0.003 -0.070
-4.355 2.231 0.286 0.053 0.241 0.067 0.003 0.046
-0.452 0.286 1.884 -0.201 0.247 0.204 -0.039 0.035
-0.032 0.053 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.315 0.241 0.247 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3725.34260 114.86595 -2961.88503 -195.24724 2263.66913 1123.65061
Hartree 6055.62891 9695.43849 6535.78571 -316.62425 1155.66175 207.34381
E(xc) -2772.38429 -2774.46918 -2772.16677 0.97935 5.80201 4.91104
Local -10958.90134-18534.21750-12262.23183 538.50655 -3347.67668 -1251.12190
n-local -1260.10161 -1258.61519 -1257.80474 -8.15914 0.03268 -5.24625
augment 137.09447 139.37360 140.81560 -0.36730 2.25986 0.24940
Kinetic 11608.20449 11705.55746 11662.58335 -16.88594 -81.13928 -75.36028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9875832 -16.2519953 -19.0893372 2.2020281 -1.3905294 4.4264372
in kB -13.0355848 -10.5992936 -12.4497631 1.4361278 -0.9068813 2.8868522
external PRESSURE = -12.0282138 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.128E+02 -.775E+02 0.528E+02 0.140E+02 0.798E+02 -.354E+01 -.113E+01 -.225E+01 -.447E-03 -.274E-02 -.457E-03
-.561E+02 0.709E+02 -.961E+02 0.566E+02 -.716E+02 0.966E+02 -.512E+00 0.659E+00 -.583E+00 0.139E-02 -.174E-02 0.372E-04
-.527E+02 -.250E+02 -.186E+02 0.533E+02 0.260E+02 0.184E+02 -.604E+00 -.105E+01 0.223E+00 0.252E-02 -.206E-02 -.152E-02
-.303E+02 -.346E+01 -.422E+01 0.338E+02 0.430E+01 0.685E+01 -.355E+01 -.844E+00 -.262E+01 0.199E-02 -.398E-02 -.866E-03
-.552E+02 -.757E+02 -.409E+01 0.554E+02 0.791E+02 0.242E+01 -.164E+00 -.338E+01 0.167E+01 0.364E-02 -.682E-03 -.142E-02
-.604E+02 -.764E+01 0.309E+01 0.599E+02 0.812E+01 -.423E+01 0.526E+00 -.487E+00 0.115E+01 0.235E-02 -.618E-03 0.133E-03
-.404E+02 0.110E+03 -.428E+02 0.400E+02 -.111E+03 0.425E+02 0.450E+00 0.107E+01 0.280E+00 0.759E-03 -.847E-03 0.671E-03
-.359E+02 0.150E+03 -.124E+03 0.357E+02 -.152E+03 0.126E+03 0.260E+00 0.292E+01 -.119E+01 0.941E-03 -.674E-03 0.509E-03
-.101E+02 0.706E+02 0.275E+02 0.758E+01 -.714E+02 -.310E+02 0.251E+01 0.816E+00 0.347E+01 0.745E-03 -.141E-02 0.261E-02
-.452E+02 0.230E+02 0.232E+02 0.424E+02 -.249E+02 -.261E+02 0.287E+01 0.195E+01 0.287E+01 0.151E-02 -.103E-02 0.100E-02
-.335E+02 0.230E+02 0.823E+01 0.349E+02 -.205E+02 -.267E+01 -.132E+01 -.252E+01 -.555E+01 0.130E-02 0.954E-03 0.758E-03
-.982E+02 -.433E+02 0.117E+03 0.998E+02 0.440E+02 -.118E+03 -.152E+01 -.671E+00 0.128E+01 0.243E-03 0.122E-02 0.207E-02
-.621E+02 -.900E+02 0.927E+02 0.641E+02 0.914E+02 -.933E+02 -.196E+01 -.146E+01 0.610E+00 0.280E-03 0.529E-03 -.207E-03
0.353E+02 -.363E+01 0.102E+03 -.355E+02 0.396E+00 -.108E+03 0.119E+00 0.324E+01 0.675E+01 0.126E-02 0.227E-03 -.306E-02
0.147E+03 0.606E+02 -.539E+01 -.149E+03 -.612E+02 0.644E+01 0.135E+01 0.598E+00 -.106E+01 0.882E-03 0.107E-02 -.729E-04
0.129E+03 0.995E+02 0.409E+01 -.131E+03 -.100E+03 -.406E+01 0.147E+01 0.907E+00 -.214E-01 0.128E-02 0.995E-03 0.119E-04
-.137E+02 -.727E+02 0.713E+02 0.173E+02 0.793E+02 -.695E+02 -.364E+01 -.655E+01 -.171E+01 0.177E-02 0.150E-02 -.110E-02
-.104E+03 0.994E+01 0.629E+02 0.106E+03 -.116E+02 -.632E+02 -.197E+01 0.163E+01 0.278E+00 -.814E-04 0.108E-03 -.121E-02
-.140E+03 -.167E+02 0.230E+02 0.143E+03 0.163E+02 -.234E+02 -.225E+01 0.419E+00 0.325E+00 -.108E-02 -.137E-02 -.110E-02
-.261E+02 -.214E+01 0.362E+02 0.235E+02 -.322E+01 -.394E+02 0.254E+01 0.535E+01 0.316E+01 -.912E-03 -.187E-02 -.596E-03
0.629E+02 -.840E+02 0.122E+02 -.643E+02 0.848E+02 -.114E+02 0.144E+01 -.836E+00 -.731E+00 0.308E-03 -.110E-02 -.680E-03
0.921E+02 -.605E+02 0.642E+02 -.940E+02 0.606E+02 -.643E+02 0.199E+01 -.627E-01 0.553E-01 0.112E-02 0.192E-03 -.582E-03
-.343E+02 -.160E+02 -.266E+02 0.352E+02 0.196E+02 0.289E+02 -.928E+00 -.353E+01 -.234E+01 -.137E-02 -.200E-02 0.893E-03
-.424E+02 0.292E+02 -.473E+02 0.434E+02 -.291E+02 0.483E+02 -.948E+00 -.374E-01 -.918E+00 -.189E-02 0.793E-04 0.132E-03
0.353E+02 -.470E+02 -.116E+02 -.358E+02 0.481E+02 0.119E+02 0.467E+00 -.110E+01 -.336E+00 -.216E-03 -.411E-04 -.335E-03
-.290E+02 -.315E+02 -.230E+02 0.305E+02 0.345E+02 0.260E+02 -.157E+01 -.297E+01 -.296E+01 0.155E-02 -.625E-03 0.130E-02
0.107E+03 -.651E+02 -.266E+01 -.109E+03 0.669E+02 0.138E+01 0.231E+01 -.180E+01 0.129E+01 0.242E-03 -.436E-03 -.141E-02
0.991E+02 -.194E+02 -.291E+02 -.100E+03 0.194E+02 0.283E+02 0.891E+00 0.121E-01 0.757E+00 -.234E-03 -.256E-04 -.203E-02
0.298E+02 0.530E+02 -.664E+02 -.294E+02 -.543E+02 0.662E+02 -.385E+00 0.126E+01 0.106E+00 -.477E-03 -.915E-03 -.679E-03
-.469E+02 0.839E+02 -.780E+02 0.494E+02 -.861E+02 0.797E+02 -.247E+01 0.215E+01 -.168E+01 -.178E-02 -.417E-04 0.523E-04
0.835E+02 0.261E+02 -.414E+02 -.855E+02 -.291E+02 0.390E+02 0.205E+01 0.299E+01 0.247E+01 -.111E-02 -.195E-02 -.165E-02
0.661E+02 0.171E+02 -.502E+02 -.674E+02 -.208E+02 0.485E+02 0.129E+01 0.373E+01 0.172E+01 -.197E-02 0.997E-03 -.380E-02
0.792E+02 -.563E+02 -.588E+02 -.750E+02 0.618E+02 0.597E+02 -.419E+01 -.548E+01 -.874E+00 -.146E-02 -.219E-02 -.176E-02
0.273E+02 0.594E+02 -.143E+03 -.269E+02 -.607E+02 0.145E+03 -.399E+00 0.134E+01 -.253E+01 0.144E-03 -.328E-02 0.175E-02
-.396E+02 0.547E+02 -.126E+03 0.407E+02 -.551E+02 0.128E+03 -.108E+01 0.475E+00 -.149E+01 0.305E-03 -.414E-02 0.201E-02
0.710E+02 0.123E+02 -.320E+01 -.764E+02 -.170E+02 0.296E+01 0.541E+01 0.469E+01 0.249E+00 -.707E-03 -.199E-02 -.282E-02
0.116E+03 -.866E+02 0.780E+02 -.117E+03 0.892E+02 -.801E+02 0.611E+00 -.260E+01 0.216E+01 -.235E-02 -.817E-03 -.584E-02
0.135E+03 -.807E+02 0.662E+02 -.136E+03 0.816E+02 -.683E+02 0.105E+01 -.957E+00 0.207E+01 -.218E-02 -.335E-03 -.513E-02
-.419E+02 -.900E+01 -.551E+02 0.436E+02 0.112E+02 0.616E+02 -.168E+01 -.222E+01 -.641E+01 0.226E-02 0.114E-03 0.853E-03
-.163E+03 0.302E+01 0.281E+01 0.165E+03 -.366E+01 -.396E+01 -.203E+01 0.644E+00 0.116E+01 0.745E-02 -.172E-03 0.127E-02
-.189E+03 -.180E+02 -.244E+02 0.191E+03 0.176E+02 0.245E+02 -.219E+01 0.394E+00 -.121E+00 0.629E-02 -.101E-02 0.490E-03
-.767E+02 -.301E+02 0.200E+02 0.760E+02 0.291E+02 -.265E+02 0.703E+00 0.974E+00 0.650E+01 0.156E-02 -.888E-03 0.183E-02
0.807E+02 -.512E+02 -.400E+02 -.821E+02 0.517E+02 0.407E+02 0.141E+01 -.496E+00 -.658E+00 -.355E-02 -.127E-04 0.309E-02
0.130E+03 -.104E+02 -.150E+02 -.132E+03 0.107E+02 0.147E+02 0.214E+01 -.262E+00 0.298E+00 -.377E-02 0.132E-02 0.439E-02
-.295E+02 -.791E+01 -.351E+02 0.292E+02 0.988E+01 0.390E+02 0.229E+00 -.197E+01 -.389E+01 -.161E-02 -.240E-02 0.324E-02
0.484E+02 0.301E+02 0.867E+01 -.492E+02 -.304E+02 -.768E+01 0.832E+00 0.299E+00 -.993E+00 0.776E-04 -.580E-03 0.208E-02
-.522E+02 -.604E+02 0.583E+02 0.529E+02 0.614E+02 -.579E+02 -.628E+00 -.955E+00 -.476E+00 0.147E-02 -.837E-03 0.224E-02
-.402E+02 -.481E+02 0.126E+02 0.395E+02 0.488E+02 -.853E+01 0.749E+00 -.689E+00 -.410E+01 0.391E-02 0.210E-03 0.311E-02
-.103E+03 -.785E+02 0.989E+02 0.105E+03 0.803E+02 -.990E+02 -.244E+01 -.183E+01 0.122E+00 0.148E-02 -.796E-03 -.104E-03
-.192E+02 -.181E+02 0.919E+02 0.200E+02 0.180E+02 -.926E+02 -.770E+00 0.694E-01 0.615E+00 0.975E-03 -.827E-03 -.221E-02
0.114E+03 0.444E+02 0.797E+02 -.115E+03 -.451E+02 -.800E+02 0.909E+00 0.689E+00 0.321E+00 -.768E-04 -.513E-03 -.252E-02
0.139E+03 0.830E+02 0.271E+02 -.141E+03 -.853E+02 -.268E+02 0.258E+01 0.224E+01 -.263E+00 0.933E-04 -.431E-04 -.279E-03
0.747E+02 0.288E+02 0.626E+02 -.734E+02 -.300E+02 -.662E+02 -.122E+01 0.116E+01 0.360E+01 -.108E-02 0.933E-04 -.373E-02
-.177E+02 -.452E+02 0.117E+02 0.167E+02 0.486E+02 -.162E+02 0.989E+00 -.339E+01 0.451E+01 0.773E-03 0.959E-03 -.369E-02
0.370E+02 -.163E+02 -.694E+02 -.387E+02 0.181E+02 0.751E+02 0.169E+01 -.175E+01 -.571E+01 -.816E-03 0.189E-02 -.220E-02
0.161E+03 0.215E+02 0.510E+01 -.163E+03 -.222E+02 -.664E+01 0.242E+01 0.743E+00 0.154E+01 -.464E-02 0.213E-02 -.501E-03
0.157E+03 0.159E+02 -.278E+02 -.159E+03 -.165E+02 0.276E+02 0.152E+01 0.621E+00 0.275E+00 -.498E-02 0.930E-03 -.219E-02
-.152E+02 -.376E+02 -.258E+02 0.170E+02 0.358E+02 0.185E+02 -.177E+01 0.180E+01 0.727E+01 -.116E-02 0.755E-03 -.389E-02
-.151E+03 -.861E+02 -.126E+03 0.153E+03 0.868E+02 0.126E+03 -.171E+01 -.706E+00 -.881E+00 0.374E-02 0.237E-02 -.542E-03
-.145E+03 -.393E+02 -.996E+02 0.147E+03 0.391E+02 0.100E+03 -.226E+01 0.274E+00 -.363E+00 0.322E-02 0.307E-02 0.570E-03
0.293E+01 -.253E+02 -.153E+02 -.895E+01 0.288E+02 0.178E+02 0.603E+01 -.345E+01 -.243E+01 -.706E-02 0.194E-02 0.975E-03
0.374E+02 -.373E+02 0.105E+03 -.379E+02 0.379E+02 -.108E+03 0.469E+00 -.546E+00 0.262E+01 -.461E-02 -.481E-03 0.585E-03
0.972E+02 -.623E+02 0.128E+03 -.981E+02 0.632E+02 -.129E+03 0.889E+00 -.923E+00 0.109E+01 -.293E-02 -.187E-02 0.126E-03
0.307E+02 0.406E+02 0.479E+02 -.271E+02 -.445E+02 -.509E+02 -.365E+01 0.387E+01 0.304E+01 -.330E-02 -.959E-03 -.143E-02
-.174E+02 0.506E+02 -.115E+03 0.174E+02 -.504E+02 0.116E+03 0.353E-01 -.199E+00 -.941E+00 -.292E-02 0.104E-03 0.299E-04
-.762E+02 0.541E+02 -.952E+02 0.772E+02 -.549E+02 0.964E+02 -.986E+00 0.787E+00 -.114E+01 -.224E-02 -.168E-03 0.986E-03
0.564E+02 -.149E+01 0.406E+02 -.580E+02 0.418E+01 -.377E+02 0.168E+01 -.270E+01 -.281E+01 -.117E-02 -.771E-03 -.133E-02
0.831E+02 0.513E+02 0.437E+02 -.842E+02 -.519E+02 -.433E+02 0.111E+01 0.547E+00 -.399E+00 -.118E-02 0.171E-02 -.265E-03
-.299E+02 -.228E+02 0.201E+02 0.301E+02 0.238E+02 -.194E+02 -.147E+00 -.964E+00 -.673E+00 -.260E-02 0.951E-03 -.206E-03
0.395E+02 -.102E+02 0.206E+02 -.420E+02 0.120E+02 -.176E+02 0.245E+01 -.176E+01 -.306E+01 -.402E-02 -.479E-03 0.831E-03
-.117E+03 -.447E+02 -.458E+01 0.119E+03 0.469E+02 0.452E+01 -.267E+01 -.213E+01 0.622E-01 -.167E-02 0.732E-03 -.900E-03
-.790E+02 0.193E+02 -.192E+02 0.801E+02 -.191E+02 0.188E+02 -.107E+01 -.245E+00 0.350E+00 -.180E-02 0.537E-03 -.845E-03
0.584E+02 0.929E+02 0.210E+00 -.590E+02 -.936E+02 -.942E+00 0.568E+00 0.774E+00 0.738E+00 -.745E-03 0.824E-03 -.794E-03
0.139E+03 0.972E+02 0.390E+02 -.142E+03 -.990E+02 -.392E+02 0.240E+01 0.178E+01 0.195E+00 0.471E-03 0.192E-02 -.422E-03
-.753E+01 0.757E+02 0.303E+01 0.100E+02 -.780E+02 -.572E+01 -.247E+01 0.225E+01 0.270E+01 -.146E-02 0.293E-03 -.816E-03
-.525E+02 0.453E+02 -.440E+02 0.536E+02 -.482E+02 0.411E+02 -.120E+01 0.290E+01 0.293E+01 -.166E-02 -.214E-03 -.207E-02
-.185E+02 0.133E+01 -.749E+02 0.155E+02 0.398E+01 0.770E+02 0.301E+01 -.532E+01 -.210E+01 -.117E-02 -.478E-04 -.124E-02
0.770E+02 0.658E+02 0.536E+02 -.788E+02 -.674E+02 -.550E+02 0.176E+01 0.164E+01 0.148E+01 0.108E-02 0.347E-03 -.169E-02
0.719E+02 0.626E+02 0.148E+02 -.739E+02 -.634E+02 -.151E+02 0.208E+01 0.836E+00 0.332E+00 0.287E-02 -.306E-02 -.327E-02
-.745E+02 0.336E+02 -.644E+02 0.778E+02 -.402E+02 0.630E+02 -.330E+01 0.658E+01 0.135E+01 0.346E-02 -.466E-02 -.264E-02
-.144E+03 -.660E+02 -.145E+03 0.146E+03 0.672E+02 0.146E+03 -.171E+01 -.120E+01 -.882E+00 0.221E-02 -.731E-03 -.335E-03
-.154E+03 -.240E+02 -.147E+03 0.157E+03 0.241E+02 0.149E+03 -.256E+01 -.120E+00 -.147E+01 0.322E-03 -.255E-03 -.476E-03
-.471E+02 -.561E+02 0.330E+02 0.441E+02 0.561E+02 -.368E+02 0.299E+01 0.819E-01 0.388E+01 0.167E-02 -.197E-02 -.310E-02
0.622E+00 -.717E+02 -.465E+02 0.588E-01 0.729E+02 0.485E+02 -.695E+00 -.122E+01 -.198E+01 0.195E-02 0.564E-03 -.138E-02
0.117E+03 0.180E+01 0.132E+02 -.119E+03 -.291E+01 -.124E+02 0.200E+01 0.110E+01 -.765E+00 0.242E-03 0.138E-02 -.225E-02
-.212E+02 0.847E+01 0.831E+02 0.249E+02 -.120E+02 -.795E+02 -.369E+01 0.348E+01 -.362E+01 -.187E-03 0.308E-03 -.158E-02
-.841E+02 -.706E+02 0.157E+03 0.857E+02 0.712E+02 -.158E+03 -.159E+01 -.605E+00 0.143E+01 0.131E-02 -.123E-02 -.350E-03
-.135E+03 -.560E+02 0.697E+02 0.138E+03 0.559E+02 -.699E+02 -.315E+01 0.165E+00 0.140E+00 0.167E-02 -.172E-02 -.148E-02
0.407E+02 -.233E+02 0.556E+02 -.413E+02 0.277E+02 -.582E+02 0.581E+00 -.440E+01 0.251E+01 -.583E-03 -.720E-04 0.103E-02
0.971E+01 -.261E+02 -.194E+02 -.104E+02 0.276E+02 0.194E+02 0.704E+00 -.151E+01 0.514E-01 -.331E-03 0.842E-03 0.336E-03
-.761E+02 0.757E+01 0.111E+03 0.762E+02 -.669E+01 -.112E+03 -.628E-01 -.887E+00 0.139E+01 0.276E-04 -.196E-03 0.121E-02
-.156E+02 -.257E+02 0.961E+02 0.132E+02 0.297E+02 -.977E+02 0.233E+01 -.401E+01 0.157E+01 -.688E-03 0.193E-03 0.135E-02
-.132E+03 0.541E+02 0.166E+03 0.132E+03 -.547E+02 -.169E+03 -.881E+00 0.596E+00 0.297E+01 0.168E-03 -.170E-03 0.140E-02
-.105E+03 0.532E+02 0.797E+02 0.105E+03 -.540E+02 -.804E+02 -.516E+00 0.727E+00 0.708E+00 -.785E-03 0.942E-03 0.232E-02
-.444E+02 -.366E+01 -.804E+02 0.446E+02 0.334E+01 0.812E+02 -.199E+00 0.309E+00 -.835E+00 -.584E-03 0.766E-03 0.125E-02
0.244E+02 -.376E+02 -.135E+03 -.260E+02 0.385E+02 0.138E+03 0.162E+01 -.876E+00 -.266E+01 -.119E-03 0.811E-03 -.352E-03
-.179E+02 0.201E+02 -.455E+02 0.201E+02 -.237E+02 0.466E+02 -.226E+01 0.360E+01 -.112E+01 -.316E-02 0.189E-02 0.124E-02
-.275E+02 0.708E+02 0.367E+02 0.301E+02 -.738E+02 -.344E+02 -.252E+01 0.304E+01 -.235E+01 -.247E-02 0.987E-03 0.494E-02
0.402E+02 -.338E+02 0.620E+02 -.433E+02 0.387E+02 -.643E+02 0.315E+01 -.490E+01 0.234E+01 -.389E-02 0.805E-03 0.195E-02
0.659E+02 0.831E+02 0.157E+03 -.665E+02 -.847E+02 -.158E+03 0.595E+00 0.164E+01 0.111E+01 -.246E-02 0.234E-02 0.466E-02
0.831E+02 0.479E+02 0.161E+03 -.841E+02 -.487E+02 -.163E+03 0.989E+00 0.853E+00 0.174E+01 -.273E-02 0.422E-02 0.336E-02
0.180E+02 0.145E+02 0.308E+02 -.137E+02 -.200E+02 -.294E+02 -.431E+01 0.552E+01 -.135E+01 -.387E-02 0.332E-02 -.451E-03
-.948E+01 -.110E+03 -.659E+02 0.980E+01 0.112E+03 0.671E+02 -.302E+00 -.191E+01 -.126E+01 -.460E-02 -.760E-03 -.313E-02
-.455E+02 -.962E+02 -.717E+02 0.464E+02 0.969E+02 0.730E+02 -.914E+00 -.690E+00 -.135E+01 -.427E-02 -.163E-02 -.154E-02
0.634E+02 -.343E+01 0.328E+02 -.675E+02 0.535E+01 -.393E+02 0.409E+01 -.192E+01 0.647E+01 0.836E-03 0.856E-04 0.230E-02
0.113E+03 -.480E+02 -.868E+02 -.115E+03 0.490E+02 0.887E+02 0.186E+01 -.993E+00 -.191E+01 0.613E-02 -.273E-02 -.576E-03
0.109E+03 -.740E+02 -.418E+02 -.110E+03 0.747E+02 0.415E+02 0.973E+00 -.688E+00 0.324E+00 0.540E-02 -.209E-02 0.155E-03
0.464E+02 -.439E+02 0.303E+02 -.477E+02 0.448E+02 -.320E+02 0.129E+01 -.841E+00 0.176E+01 0.198E-02 -.141E-02 0.271E-02
-.267E+02 0.445E+02 0.591E+02 0.264E+02 -.443E+02 -.602E+02 0.320E+00 -.213E+00 0.110E+01 -.237E-02 0.313E-03 0.436E-02
-.612E+02 0.715E+02 0.544E+02 0.622E+02 -.720E+02 -.556E+02 -.106E+01 0.453E+00 0.125E+01 -.369E-02 0.151E-02 0.592E-02
0.108E+03 0.550E+01 0.621E+02 -.114E+03 -.526E+01 -.635E+02 0.510E+01 -.242E+00 0.140E+01 0.524E-03 -.273E-02 -.143E-02
-.131E+03 0.357E+02 -.783E+01 0.139E+03 -.368E+02 0.676E+01 -.831E+01 0.117E+01 0.107E+01 0.131E-02 0.301E-03 0.168E-02
-.407E+02 0.387E+02 0.489E+02 0.425E+02 -.403E+02 -.519E+02 -.175E+01 0.160E+01 0.301E+01 -.152E-02 -.143E-02 0.346E-03
0.835E+02 -.724E+02 -.120E+03 -.846E+02 0.748E+02 0.125E+03 0.110E+01 -.247E+01 -.471E+01 -.226E-02 -.347E-02 -.338E-02
-.967E+02 -.141E+02 0.727E+02 0.100E+03 0.130E+02 -.750E+02 -.355E+01 0.108E+01 0.233E+01 0.202E-02 -.136E-02 0.522E-02
0.706E+02 0.793E+00 -.744E+02 -.690E+02 -.219E+01 0.763E+02 -.159E+01 0.140E+01 -.197E+01 -.236E-03 0.422E-03 -.486E-02
0.314E+02 0.619E+02 0.117E+03 -.331E+02 -.636E+02 -.121E+03 0.173E+01 0.170E+01 0.359E+01 -.297E-02 -.162E-02 -.151E-02
-.738E+00 0.222E+02 -.136E+03 0.116E+01 -.227E+02 0.141E+03 -.420E+00 0.511E+00 -.543E+01 -.156E-02 -.476E-03 -.207E-02
0.973E+01 0.889E+02 0.825E+02 -.126E+02 -.956E+02 -.848E+02 0.289E+01 0.675E+01 0.229E+01 0.560E-03 -.481E-03 -.172E-04
0.655E+02 -.286E+02 0.682E+02 -.666E+02 0.292E+02 -.700E+02 0.111E+01 -.599E+00 0.178E+01 -.492E-02 0.278E-02 0.189E-02
0.133E+03 0.907E+01 0.199E+02 -.158E+03 -.242E+02 0.102E+02 0.246E+02 0.152E+02 -.301E+02 0.519E-03 -.453E-04 -.283E-02
0.640E+02 0.174E+03 -.168E+03 -.837E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.124E+02 0.756E-03 0.137E-02 -.116E-02
0.701E+02 -.186E+03 0.238E+03 -.804E+02 0.227E+03 -.273E+03 0.103E+02 -.412E+02 0.352E+02 0.367E-02 -.194E-02 -.431E-02
-.268E+02 0.286E+03 -.142E+03 0.357E+02 -.329E+03 0.176E+03 -.888E+01 0.432E+02 -.347E+02 -.102E-02 -.898E-03 0.309E-02
-.169E+03 -.277E+03 0.226E+02 0.183E+03 0.331E+03 -.299E+02 -.139E+02 -.534E+02 0.734E+01 0.219E-02 -.428E-03 0.127E-02
-.646E+02 -.243E+02 0.106E+03 0.848E+02 0.365E+02 -.143E+03 -.202E+02 -.123E+02 0.375E+02 0.280E-02 -.159E-02 -.709E-02
-.106E+03 0.248E+03 -.119E+03 0.134E+03 -.295E+03 0.135E+03 -.276E+02 0.473E+02 -.160E+02 -.479E-02 -.189E-02 0.431E-03
0.159E+03 -.644E+02 0.175E+03 -.197E+03 0.810E+02 -.212E+03 0.382E+02 -.166E+02 0.361E+02 0.132E-02 -.358E-03 -.134E-02
-.116E+03 0.831E+02 -.250E+03 0.158E+03 -.101E+03 0.283E+03 -.420E+02 0.177E+02 -.324E+02 -.144E-02 -.145E-02 -.283E-02
0.181E+03 -.205E+03 -.973E+02 -.214E+03 0.250E+03 0.877E+02 0.326E+02 -.442E+02 0.957E+01 0.586E-03 0.924E-03 -.690E-02
-.156E+03 -.247E+02 -.143E+03 0.187E+03 0.169E+02 0.171E+03 -.311E+02 0.772E+01 -.279E+02 -.374E-02 0.310E-02 0.380E-02
-.200E+02 0.215E+03 0.116E+02 -.710E+01 -.261E+03 -.218E+02 0.271E+02 0.458E+02 0.102E+02 -.270E-02 -.137E-02 0.318E-02
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.390E+02 -.345E+02 0.227E+02 0.816E-02 -.435E-03 0.215E-02
0.347E+03 0.131E+03 0.850E+01 -.397E+03 -.151E+03 0.122E+01 0.501E+02 0.200E+02 -.971E+01 -.203E-02 0.132E-02 -.500E-02
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.303E+03 -.318E+02 -.330E+01 -.406E+02 0.375E-02 -.723E-02 -.718E-03
-.212E+03 -.563E+02 -.195E+03 0.233E+03 0.823E+02 0.220E+03 -.210E+02 -.261E+02 -.250E+02 0.445E-02 0.105E-02 -.314E-02
0.241E+03 0.233E+03 0.156E+03 -.275E+03 -.277E+03 -.169E+03 0.334E+02 0.444E+02 0.131E+02 0.154E-03 -.206E-02 -.146E-02
-.112E+03 -.665E+02 0.193E+03 0.157E+03 0.918E+02 -.212E+03 -.442E+02 -.253E+02 0.195E+02 -.174E-02 0.992E-03 0.125E-02
0.218E+03 0.160E+03 0.155E+02 -.268E+03 -.179E+03 -.619E+01 0.506E+02 0.187E+02 -.931E+01 0.298E-02 0.287E-02 -.177E-02
-.283E+03 -.184E+03 -.189E+03 0.322E+03 0.223E+03 0.204E+03 -.384E+02 -.383E+02 -.156E+02 -.323E-02 0.208E-02 -.501E-02
0.112E+03 -.969E+02 -.949E+02 -.120E+03 0.125E+03 0.128E+03 0.813E+01 -.277E+02 -.330E+02 -.167E-02 0.253E-03 -.432E-02
0.219E+03 0.546E+02 -.135E+03 -.245E+03 -.651E+02 0.180E+03 0.254E+02 0.104E+02 -.454E+02 -.557E-03 0.379E-03 -.343E-04
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.352E+03 -.341E+02 0.258E+02 0.372E+02 -.102E-02 -.464E-04 0.154E-02
0.890E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.269E+02 -.411E+02 -.492E-02 0.144E-03 -.102E-02
-.124E+02 0.815E+02 0.275E+03 0.196E+02 -.808E+02 -.331E+03 -.720E+01 -.677E+00 0.559E+02 -.367E-02 -.983E-03 0.521E-02
-.107E+02 -.423E+02 0.240E+01 0.109E+02 0.479E+02 -.468E+01 -.220E+00 -.554E+01 0.228E+01 0.931E-03 0.672E-04 -.690E-03
-.430E+01 0.565E+02 -.477E+02 0.377E+01 -.619E+02 0.502E+02 0.529E+00 0.534E+01 -.247E+01 0.335E-03 0.260E-03 -.123E-03
-.425E+02 -.143E+02 0.546E+02 0.459E+02 0.157E+02 -.591E+02 -.338E+01 -.147E+01 0.457E+01 -.254E-03 0.166E-03 0.572E-03
-.246E+02 -.425E+02 0.189E+02 0.285E+02 0.469E+02 -.185E+02 -.386E+01 -.439E+01 -.440E+00 -.193E-03 -.121E-03 -.685E-04
0.609E+02 0.205E+02 -.199E+02 -.645E+02 -.217E+02 0.243E+02 0.361E+01 0.112E+01 -.437E+01 0.234E-03 -.101E-03 -.400E-04
0.568E+02 0.468E+02 -.290E+01 -.608E+02 -.510E+02 0.235E+01 0.396E+01 0.424E+01 0.554E+00 0.310E-03 -.179E-03 -.135E-03
-.350E+02 0.259E+02 0.194E+02 0.386E+02 -.302E+02 -.212E+02 -.360E+01 0.432E+01 0.179E+01 -.151E-03 0.260E-04 -.338E-03
-.642E+02 -.479E+01 -.139E+01 0.700E+02 0.498E+01 0.196E+01 -.585E+01 -.180E+00 -.564E+00 -.438E-03 -.425E-03 -.371E-03
0.290E+02 -.351E+02 -.115E+02 -.324E+02 0.394E+02 0.138E+02 0.335E+01 -.421E+01 -.227E+01 0.107E-03 -.377E-03 -.238E-03
0.442E+02 0.787E+00 0.175E+02 -.499E+02 -.160E+01 -.175E+02 0.579E+01 0.815E+00 0.231E-01 0.240E-03 -.142E-03 -.323E-04
0.398E+02 -.230E+02 0.245E+01 -.439E+02 0.264E+02 -.501E+01 0.413E+01 -.337E+01 0.256E+01 -.512E-04 0.848E-04 -.195E-03
-.238E+02 0.314E+02 -.250E+02 0.280E+02 -.347E+02 0.275E+02 -.426E+01 0.331E+01 -.251E+01 -.501E-03 0.723E-04 -.755E-04
-.219E+01 0.380E+02 -.615E+02 0.229E+01 -.425E+02 0.655E+02 -.101E+00 0.449E+01 -.398E+01 -.541E-04 -.650E-03 0.358E-03
-.431E+02 0.232E+02 -.560E+02 0.471E+02 -.235E+02 0.602E+02 -.407E+01 0.241E+00 -.417E+01 0.413E-03 -.107E-02 0.621E-03
0.323E+02 -.252E+02 0.334E+02 -.325E+02 0.299E+02 -.371E+02 0.250E+00 -.470E+01 0.371E+01 -.661E-03 -.706E-04 -.112E-02
0.408E+02 -.273E+02 0.352E+02 -.451E+02 0.279E+02 -.391E+02 0.437E+01 -.582E+00 0.394E+01 -.849E-03 -.135E-03 -.827E-03
-.562E+02 0.228E+01 0.157E+02 0.605E+02 -.368E+01 -.194E+02 -.433E+01 0.139E+01 0.370E+01 0.148E-02 -.111E-03 -.199E-03
-.712E+02 -.902E+01 -.118E+02 0.768E+02 0.920E+01 0.135E+02 -.561E+01 -.181E+00 -.166E+01 0.128E-02 -.104E-03 0.117E-03
0.456E+02 -.287E+02 -.235E+02 -.499E+02 0.302E+02 0.271E+02 0.432E+01 -.157E+01 -.357E+01 -.901E-03 -.185E-03 0.683E-03
0.753E+02 -.216E+01 0.939E+01 -.809E+02 0.178E+01 -.111E+02 0.559E+01 0.376E+00 0.166E+01 -.130E-02 0.351E-03 0.757E-03
-.522E+02 -.365E+02 0.301E+02 0.568E+02 0.400E+02 -.303E+02 -.470E+01 -.358E+01 0.248E+00 0.452E-03 0.940E-04 -.230E-05
0.487E+02 0.328E+02 -.591E+01 -.534E+02 -.364E+02 0.613E+01 0.470E+01 0.361E+01 -.220E+00 -.976E-04 0.241E-06 -.160E-03
0.657E+02 0.178E+02 0.129E+02 -.699E+02 -.200E+02 -.166E+02 0.416E+01 0.218E+01 0.376E+01 -.833E-03 0.361E-03 -.160E-03
0.656E+02 0.125E+02 -.847E+01 -.711E+02 -.128E+02 0.998E+01 0.556E+01 0.237E+00 -.152E+01 -.117E-02 0.985E-04 0.117E-03
-.622E+02 -.321E+02 -.497E+02 0.662E+02 0.338E+02 0.535E+02 -.401E+01 -.167E+01 -.385E+01 0.107E-02 0.578E-03 0.144E-03
-.713E+02 -.847E+01 -.316E+02 0.771E+02 0.822E+01 0.303E+02 -.576E+01 0.244E+00 0.130E+01 0.114E-02 0.596E-03 0.129E-03
0.118E+02 -.698E+01 0.423E+02 -.111E+02 0.728E+01 -.482E+02 -.742E+00 -.291E+00 0.587E+01 -.769E-03 -.184E-03 0.239E-03
0.486E+02 -.339E+02 0.473E+02 -.524E+02 0.367E+02 -.506E+02 0.386E+01 -.282E+01 0.330E+01 -.402E-03 -.602E-03 0.252E-03
-.190E+01 0.147E+02 -.596E+02 0.145E+01 -.145E+02 0.653E+02 0.463E+00 -.223E+00 -.569E+01 -.393E-03 -.816E-04 0.356E-03
-.377E+02 0.289E+02 -.384E+02 0.417E+02 -.315E+02 0.415E+02 -.400E+01 0.266E+01 -.318E+01 -.170E-04 -.198E-03 0.795E-03
-.405E+02 -.253E+02 -.979E+01 0.452E+02 0.289E+02 0.991E+01 -.472E+01 -.361E+01 -.116E+00 -.429E-04 0.463E-03 -.249E-03
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.125E+00 0.404E-03 0.461E-03 -.111E-03
0.414E+02 0.312E+02 0.389E+02 -.446E+02 -.356E+02 -.414E+02 0.321E+01 0.444E+01 0.245E+01 0.939E-03 0.449E-03 -.808E-04
0.479E+02 0.296E+02 0.115E+02 -.538E+02 -.297E+02 -.124E+02 0.588E+01 0.455E-01 0.855E+00 0.116E-02 -.464E-03 -.750E-03
-.457E+02 -.333E+02 -.478E+02 0.485E+02 0.376E+02 0.506E+02 -.281E+01 -.428E+01 -.278E+01 0.612E-03 0.112E-03 0.191E-03
-.681E+02 -.699E+01 -.524E+02 0.739E+02 0.634E+01 0.539E+02 -.577E+01 0.645E+00 -.153E+01 0.786E-04 0.284E-03 0.933E-04
0.571E+01 -.263E+02 -.578E+02 -.737E+01 0.279E+02 0.629E+02 0.168E+01 -.167E+01 -.516E+01 0.526E-04 0.654E-03 -.147E-04
0.734E+02 0.115E+02 -.206E+00 -.791E+02 -.123E+02 0.137E+01 0.573E+01 0.796E+00 -.115E+01 -.462E-03 0.280E-03 -.386E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.706E+02 -.152E+01 -.251E+01 0.515E+01 0.382E-03 -.908E-04 -.496E-05
-.414E+02 -.184E+02 0.147E+02 0.472E+02 0.195E+02 -.157E+02 -.576E+01 -.109E+01 0.100E+01 -.362E-03 -.213E-03 -.227E-04
-.406E+02 0.217E+02 0.635E+02 0.429E+02 -.230E+02 -.688E+02 -.231E+01 0.135E+01 0.526E+01 0.342E-03 -.146E-03 0.822E-04
0.245E+02 -.178E+02 -.569E+02 -.269E+02 0.191E+02 0.621E+02 0.242E+01 -.136E+01 -.521E+01 -.650E-04 0.102E-03 -.474E-03
0.230E+02 0.500E+02 0.550E+02 -.231E+02 -.550E+02 -.580E+02 0.607E-01 0.504E+01 0.299E+01 -.760E-03 0.385E-03 0.712E-03
0.381E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.353E+01 0.630E+00 0.463E+01 -.475E-03 0.898E-03 0.646E-03
-.262E+00 -.462E+02 -.372E+02 0.157E+00 0.513E+02 0.401E+02 0.112E+00 -.507E+01 -.293E+01 -.103E-02 -.639E-03 -.838E-03
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.496E+00 -.477E+01 -.748E-03 -.289E-03 -.144E-03
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.172E+02 0.499E+02 0.205E+01 -.137E+01 -.536E+01 0.111E-02 -.509E-03 -.768E-03
0.443E+02 -.294E+02 -.178E+02 -.491E+02 0.326E+02 0.183E+02 0.482E+01 -.310E+01 -.463E+00 0.897E-03 -.122E-03 -.134E-03
-.142E+02 0.260E+02 0.250E+02 0.164E+02 -.275E+02 -.301E+02 -.218E+01 0.151E+01 0.508E+01 -.300E-03 0.219E-04 0.452E-03
-.400E+02 0.359E+02 0.211E+02 0.450E+02 -.388E+02 -.216E+02 -.495E+01 0.292E+01 0.500E+00 -.141E-02 0.567E-03 0.108E-02
0.558E+02 0.270E+01 0.315E+02 -.614E+02 -.456E+01 -.358E+02 0.556E+01 0.185E+01 0.433E+01 0.149E-03 -.228E-03 -.224E-03
0.101E+02 -.184E+02 0.175E+02 -.130E+02 0.202E+02 -.223E+02 0.294E+01 -.182E+01 0.484E+01 0.759E-03 -.448E-03 0.708E-03
-----------------------------------------------------------------------------------------------
0.895E+01 0.484E+01 0.604E+02 0.152E-11 -.238E-12 -.107E-11 -.892E+01 -.482E+01 -.603E+02 -.357E-01 -.370E-01 -.450E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67113 5.98685 11.87992 0.009033 -0.000264 0.003814
0.30226 6.68404 12.47567 -0.008586 0.006842 -0.007120
0.39136 7.95711 11.89340 -0.002611 -0.002577 0.004735
12.84767 8.07202 10.86324 0.010016 -0.005097 0.007941
1.31691 8.90007 12.32614 -0.003790 -0.001828 -0.002882
2.13023 8.48593 13.37450 0.001622 -0.006254 0.004010
2.05463 7.20405 0.46739 0.000525 -0.005943 0.003405
1.14428 6.25193 0.02448 -0.002626 -0.001321 0.000024
2.90517 7.17529 1.68508 -0.003586 -0.010322 0.011764
3.02475 9.31715 0.74476 -0.008061 0.001741 -0.007845
3.67143 9.07145 3.11075 0.001922 0.006009 0.009472
4.61123 10.09082 3.24824 0.003554 0.009111 0.008929
4.70286 10.80518 4.44434 -0.006170 -0.004084 0.002624
3.84645 10.47907 5.49430 0.001411 0.000319 0.003897
2.91188 9.44362 5.36518 0.001839 -0.002595 -0.014680
2.82388 8.74064 4.17757 0.005881 0.009985 0.000370
4.49318 12.28084 7.01453 -0.005820 0.007633 0.007335
5.88174 12.38006 7.04989 -0.013207 0.005278 0.005577
6.46273 0.03620 7.62937 -0.004789 0.012502 0.004878
5.65265 1.04437 8.15589 0.010748 -0.016205 0.001794
4.25979 0.95109 8.07792 0.003763 0.002430 -0.000183
3.68575 13.30252 7.50319 0.007053 -0.015837 -0.004565
7.21189 2.06583 9.85108 -0.008607 -0.006177 -0.007664
7.33247 3.43538 10.42109 0.001568 -0.003954 0.002686
6.37427 4.25096 9.81124 -0.006489 0.000462 -0.005648
5.68209 3.45378 8.77641 0.010789 -0.012061 -0.000446
6.17670 5.58367 10.15877 0.003867 0.004080 0.003404
7.05514 6.06461 11.12136 -0.007872 0.009600 -0.005278
8.03157 5.25613 11.70858 -0.004047 0.008828 -0.002439
8.19534 3.91036 11.40222 -0.001136 0.000514 0.001293
8.89035 6.10930 12.55672 -0.008524 0.004405 0.002889
7.25500 7.45872 11.59858 0.010968 -0.011737 0.006271
9.31887 8.56557 12.54527 0.007366 0.009210 -0.010201
10.31850 8.50543 0.05206 0.004042 0.011345 -0.002098
11.31191 9.47533 0.08333 -0.020900 -0.003775 -0.005592
11.28692 10.52851 12.64334 0.005437 -0.004856 0.004686
10.25580 10.63394 11.71066 -0.007471 -0.009995 -0.004322
9.27347 9.65044 11.65434 0.005592 -0.002730 0.007324
12.64350 11.96843 0.42336 0.009307 0.008995 0.007375
0.44576 12.09706 0.79793 -0.015335 0.000037 0.007941
0.76544 12.49556 2.10161 -0.010052 0.003349 0.014746
13.27376 12.79870 2.99444 0.004112 -0.004113 -0.010965
11.93932 12.77754 2.56457 0.008544 0.001009 0.003568
11.61895 12.34868 1.29307 0.011386 -0.010292 -0.019983
12.61677 12.31907 5.28808 0.004266 0.001060 -0.017014
12.67744 13.02962 6.57031 -0.000891 0.003538 -0.001501
0.19824 0.47316 6.50645 0.011176 0.018919 0.000190
0.68007 0.52580 5.08139 -0.006091 -0.020421 -0.010993
0.61994 1.16212 7.64130 0.000040 0.000631 0.003180
13.38478 0.96200 8.78915 0.019887 0.008009 0.002724
12.21837 0.20255 8.76332 0.007454 0.007943 0.015142
11.85214 12.89166 7.67447 0.012072 0.000837 -0.014027
11.52111 0.31199 10.05643 -0.001992 0.001835 0.016314
0.04699 1.48922 10.20379 -0.008974 -0.004684 -0.009521
11.98397 1.47658 12.21649 -0.017473 0.000715 0.018255
10.63241 1.48920 12.60962 -0.007350 0.005268 0.001978
10.26073 1.93554 0.40595 -0.010587 0.012520 0.029885
11.22773 2.40213 1.29860 0.006871 -0.007850 -0.023739
12.57548 2.36618 0.93075 -0.016615 0.002936 0.005188
12.95412 1.89516 13.14719 0.013970 -0.001030 -0.018542
9.82580 3.39377 3.05757 -0.000707 0.002679 -0.005763
8.87388 4.03567 2.25772 -0.011856 0.003988 0.004105
7.80685 4.71493 2.85407 0.005524 -0.002705 -0.015552
7.68072 4.75681 4.24105 -0.001322 -0.003396 -0.007175
8.62814 4.09756 5.03741 0.009213 -0.004332 -0.014770
9.68958 3.41603 4.45408 -0.011145 0.003419 0.009570
5.44274 5.37641 5.40516 -0.010468 -0.009563 -0.004721
5.16143 6.51683 6.35141 -0.009357 0.001099 0.006304
6.27000 7.37193 6.34709 0.006297 -0.000948 -0.006188
7.22027 6.88366 5.32478 -0.001266 0.007169 -0.000222
6.41120 8.45276 7.21405 -0.005953 -0.004267 0.002671
5.33743 8.65854 8.06834 0.014480 0.008532 -0.004944
4.18466 7.87203 8.02477 -0.009555 0.005942 0.004935
4.06437 6.76816 7.17695 0.003052 -0.003145 -0.006806
3.17983 8.49573 8.93363 0.007614 0.006321 0.008619
5.13577 9.75967 9.03972 -0.030637 -0.010321 0.006873
3.06850 10.78617 10.00727 -0.001517 -0.005479 -0.008069
1.70437 10.93711 9.73425 -0.010838 0.007043 -0.001274
1.03126 12.10374 10.08829 0.005875 0.024946 0.003297
1.73174 13.18477 10.63313 -0.015826 -0.001340 -0.004347
3.06262 12.99186 11.01875 -0.008100 -0.008825 -0.010310
3.72367 11.79748 10.73192 -0.008834 -0.011472 -0.008068
1.50390 3.63226 10.04062 -0.005665 0.008358 0.032460
0.10072 3.06462 10.20326 -0.012379 -0.002503 0.009093
12.64031 3.59430 9.21874 -0.001069 -0.004034 0.003244
13.03401 4.30906 8.13878 -0.001685 0.000496 -0.008861
0.90422 4.52923 7.85454 0.003293 0.002033 0.011715
1.86339 4.17858 8.74138 0.025665 -0.005593 -0.012889
11.14443 5.87610 7.93512 -0.000790 -0.002766 -0.006348
10.92818 6.99955 7.01785 0.000202 -0.001098 0.007387
11.57075 6.71559 5.80397 0.001845 -0.007470 0.009793
12.36230 5.47279 5.99028 -0.006185 0.000937 0.009637
11.43953 7.54055 4.68926 -0.001481 -0.000673 0.005551
10.67887 8.68529 4.90606 0.006089 -0.011902 0.002181
10.15503 9.01488 6.15818 -0.000477 -0.006379 0.005028
10.23755 8.17831 7.25896 -0.000360 -0.006639 0.008909
9.37190 10.25945 6.03433 0.001330 -0.001645 0.008312
10.14560 9.66962 3.92858 -0.005175 0.008429 0.001469
8.65638 11.69411 4.15250 -0.001795 0.005310 -0.000849
7.86111 11.57942 3.00832 -0.013961 0.009654 -0.008333
7.06749 12.65025 2.59480 0.004427 0.007573 0.006741
7.07275 0.36822 3.33956 -0.002439 -0.000034 -0.001154
7.91204 0.49577 4.45206 0.005187 -0.006988 0.001062
8.70470 12.90603 4.85382 -0.005550 0.000797 -0.001716
5.61877 1.72551 1.94638 0.003307 -0.001002 -0.007236
4.43128 2.45405 2.05902 0.008311 -0.002225 -0.002893
3.78248 2.86510 0.89778 -0.007626 0.002776 -0.005308
4.29840 2.54356 13.10920 0.002244 -0.002999 0.011067
5.48241 1.81145 13.02101 -0.006622 -0.000311 -0.008962
6.16225 1.40926 0.69903 -0.005156 0.001146 0.017871
12.13050 6.87973 10.96473 0.011333 -0.000419 0.006081
3.40689 8.49297 1.83881 -0.002645 0.001686 -0.004135
6.21410 2.15320 8.84448 0.001771 -0.004991 0.005960
8.45659 7.44739 12.35166 0.009942 0.010646 0.003623
13.45408 13.01142 4.39330 -0.000107 0.006445 0.018036
12.34527 1.05559 10.90212 0.018233 0.002882 -0.023555
6.75464 5.63254 4.90021 0.011065 -0.006708 -0.008235
3.77743 9.66480 9.47221 0.002778 0.002395 -0.005069
12.11228 5.04175 7.33835 -0.009806 0.014286 0.008622
9.35116 10.57629 4.67271 0.007050 0.000741 -0.004070
3.81000 11.10835 6.71352 0.006867 0.004544 0.006475
12.24573 4.86504 12.12481 0.007542 -0.002328 0.006956
12.60643 8.97437 10.07366 0.007229 0.004607 0.005279
3.10298 6.24800 2.45550 -0.005130 -0.000004 -0.013612
3.32993 10.49093 0.60468 0.000491 -0.001183 -0.006067
12.31766 11.47100 12.63921 0.008478 0.008061 -0.004528
7.79630 1.05118 10.18977 -0.002574 0.000264 0.002529
4.82279 3.82927 7.99063 -0.004577 0.013389 -0.007646
9.81008 5.74704 13.27259 0.008721 -0.004722 0.006953
6.54715 8.43069 11.38197 -0.002027 0.017363 -0.003304
10.97461 2.78087 2.60923 0.003436 -0.001353 -0.001582
11.99626 11.29290 5.04409 -0.000223 -0.002476 0.005035
1.51307 1.25768 4.57919 0.004628 0.005337 0.004853
10.40982 13.32232 10.30403 -0.013137 -0.003194 -0.001989
2.27583 3.69392 11.00453 0.003009 -0.002868 -0.022085
1.22832 1.00165 10.84441 -0.000020 -0.010776 0.002048
4.74677 4.42554 5.11521 -0.000199 0.002992 -0.002484
8.22030 7.44182 4.89428 -0.010062 -0.004014 -0.000418
2.04214 8.09372 9.14706 -0.017756 -0.015816 -0.003102
5.94556 10.60220 9.37868 0.011527 0.015747 0.008556
6.24618 1.44085 3.14615 0.006544 -0.000840 0.001410
10.59721 5.67126 9.01739 -0.002954 -0.010955 -0.004826
13.11065 4.90998 5.21107 0.006870 -0.006138 -0.018882
8.80961 10.87283 6.93837 0.003576 -0.000538 0.001065
10.29103 9.69321 2.72135 0.001232 -0.003707 -0.008737
1.35908 9.90698 11.91655 0.001492 -0.003672 -0.003819
1.04803 5.26749 0.48304 -0.001127 -0.003339 0.002623
5.24644 10.35614 2.40573 0.004893 -0.002532 0.003275
5.41866 11.61988 4.53716 -0.003715 0.002970 0.002626
2.23490 9.23045 6.19282 -0.003495 0.008310 0.002612
2.07764 7.95466 4.06468 -0.001306 -0.001854 -0.000849
6.52548 11.57390 6.70430 -0.006123 0.007778 0.001337
7.54604 0.08927 7.72248 0.005742 0.007678 0.001287
3.63486 1.73125 8.50656 0.008185 -0.000970 -0.000673
2.60803 13.16021 7.49516 0.003211 -0.000183 -0.002610
5.41844 6.20594 9.68575 0.004009 -0.004373 -0.000513
8.97150 3.29983 11.86300 0.007456 -0.005883 0.007375
10.33490 7.69634 0.77435 0.002967 0.009135 -0.000282
12.08408 9.43043 0.84965 0.002314 0.001026 0.002738
10.21713 11.48328 11.03124 0.003185 -0.005969 -0.005607
8.47393 9.73891 10.91977 0.005799 -0.000121 -0.006285
1.24257 11.83446 0.10208 -0.002010 0.002147 0.000525
1.80806 12.52690 2.41888 0.005426 -0.001215 0.008215
11.14189 13.07228 3.24618 0.004675 0.001096 0.003282
10.57883 12.28012 0.97727 0.008066 0.003660 -0.004688
1.48836 1.81979 7.61229 -0.020403 -0.014256 -0.002075
10.98815 12.22652 7.70455 -0.023091 -0.009621 0.000700
9.86812 1.11476 11.93111 0.002573 0.002315 -0.005057
9.21053 1.89637 0.69637 0.019724 -0.001762 -0.008126
13.33144 2.68503 1.65093 -0.012191 -0.008251 -0.010640
0.47607 1.85572 12.89920 -0.008724 -0.002405 -0.005940
9.00142 4.07146 1.17855 -0.008101 0.004730 0.019084
7.08599 5.24805 2.23208 0.003758 -0.003369 -0.001253
8.53942 4.14369 6.12526 0.005067 -0.000945 -0.000243
10.44199 2.91269 5.06351 -0.005666 0.005108 -0.001441
7.28406 9.10531 7.22679 0.000968 -0.000044 -0.002586
3.17044 6.14890 7.15522 -0.006076 -0.004422 -0.000392
1.13154 10.13656 9.27291 0.006006 -0.000740 0.006883
13.50003 12.12492 9.92397 0.009090 0.003262 0.004727
3.58969 0.32482 11.53348 0.001776 0.001867 0.004055
4.76456 11.68271 11.02025 0.011812 -0.006278 0.008471
13.31211 3.36845 11.21438 0.014415 -0.006031 -0.020747
11.58434 3.42914 9.42716 -0.008597 0.000603 0.004562
1.17535 5.01022 6.91472 -0.004140 0.000484 -0.012150
2.91611 4.39001 8.55812 0.004268 -0.001322 -0.008261
11.87027 7.29172 3.71900 0.002672 0.000238 -0.004380
9.78391 8.41986 8.22075 0.006491 -0.000969 -0.002531
7.83829 10.63911 2.45782 -0.004055 0.003995 0.001070
6.41127 12.53479 1.73323 0.007036 -0.002154 0.003103
7.89740 1.43384 5.00351 0.006020 -0.004387 -0.000811
9.33576 13.00062 5.73523 0.000434 0.001281 0.005068
4.05031 2.70239 3.05044 -0.000095 0.007010 0.006564
2.86472 3.44932 0.98089 -0.002791 0.002343 0.003045
5.89540 1.53446 12.05055 -0.008945 -0.000580 0.003382
7.09905 0.86044 0.61614 0.009820 -0.007906 -0.001891
11.34929 6.62511 10.35173 -0.005139 -0.002813 0.002502
3.77329 2.86740 12.21288 -0.009253 0.002488 -0.007906
-----------------------------------------------------------------------------------
total drift: -0.011309 -0.011866 0.065809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6168037918 eV
energy without entropy= -1428.6653881007 energy(sigma->0) = -1428.63299856
d Force = 0.2048222E-03[ 0.171E-04, 0.393E-03] d Energy = 0.2817240E-03-0.769E-04
d Force =-0.1773037E+01[-0.177E+01,-0.177E+01] d Ewald =-0.1773037E+01 0.709E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2461559E-03 (-0.8957428E-02)
number of electron 691.9999992 magnetization
augmentation part 29.5090564 magnetization
free energy = -0.142861704909E+04 energy without entropy= -0.142866566267E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1563633E-03 (-0.1970656E-03)
number of electron 691.9999993 magnetization
augmentation part 29.5087467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
0.9496
free energy = -0.142861720545E+04 energy without entropy= -0.142866582590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1148017E-04 (-0.5062758E-05)
number of electron 691.9999993 magnetization
augmentation part 29.5088184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
0.9870 1.9667
free energy = -0.142861719397E+04 energy without entropy= -0.142866580425E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1129956E-07 (-0.2812624E-05)
number of electron 691.9999993 magnetization
augmentation part 29.5088184 magnetization
free energy = -0.142861719396E+04 energy without entropy= -0.142866577827E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1524 2 -55.2447 3 -55.2619 4 -57.1737 5 -55.1061
6 -55.3100 7 -55.3262 8 -55.2111 9 -57.2470 10 -57.2686
11 -55.3579 12 -54.4433 13 -54.3248 14 -55.8755 15 -54.3773
16 -54.4946 17 -55.6856 18 -54.2657 19 -54.3617 20 -55.4096
21 -54.4167 22 -54.2551 23 -57.4304 24 -55.5408 25 -55.5383
26 -57.4735 27 -55.4410 28 -55.5459 29 -55.5132 30 -55.3620
31 -57.4079 32 -57.4536 33 -55.3276 34 -54.1339 35 -54.0850
36 -55.4437 37 -53.8943 38 -54.1565 39 -55.5873 40 -54.1548
41 -54.3217 42 -55.2707 43 -54.2825 44 -54.1401 45 -57.3184
46 -55.3459 47 -55.4284 48 -57.3141 49 -55.2973 50 -55.4987
51 -55.2681 52 -55.2155 53 -56.9555 54 -57.5090 55 -55.3881
56 -54.2152 57 -54.3064 58 -55.7162 59 -54.1924 60 -54.2895
61 -55.9976 62 -54.4048 63 -54.5781 64 -55.4207 65 -54.6829
66 -54.5256 67 -57.2352 68 -55.4052 69 -55.4043 70 -57.2951
71 -55.2422 72 -55.3473 73 -55.3972 74 -55.3279 75 -57.3363
76 -57.1821 77 -55.3257 78 -54.1879 79 -54.2416 80 -55.7659
81 -54.1518 82 -54.2023 83 -56.4582 84 -55.0465 85 -55.0400
86 -56.0562 87 -55.1923 88 -54.6300 89 -57.8797 90 -55.6089
91 -55.6167 92 -57.7301 93 -55.4237 94 -55.4493 95 -55.4319
96 -55.4100 97 -57.3551 98 -57.3012 99 -55.4537 100 -54.5538
101 -54.4413 102 -55.8728 103 -54.3235 104 -54.5313 105 -55.4718
106 -53.7995 107 -53.8612 108 -53.6648 109 -53.9926 110 -54.0577
111 -70.2720 112 -70.6246 113 -70.9147 114 -70.8777 115 -70.7000
116 -70.5766 117 -70.6117 118 -70.7048 119 -71.1989 120 -70.8041
121 -77.2680 122 -75.8431 123 -75.8174 124 -75.9480 125 -76.0055
126 -76.8715 127 -76.1036 128 -76.1941 129 -76.1490 130 -76.1573
131 -77.3158 132 -76.0959 133 -75.9494 134 -75.5369 135 -75.7601
136 -77.1980 137 -75.8657 138 -76.0315 139 -76.0196 140 -75.8905
141 -77.1398 142 -76.7007 143 -76.4524 144 -76.0691 145 -75.9920
146 -37.9655 147 -38.1179 148 -37.6293 149 -37.6381 150 -37.7609
151 -37.7724 152 -37.4838 153 -37.5090 154 -37.7513 155 -37.6537
156 -38.4148 157 -38.2258 158 -37.2931 159 -37.4215 160 -36.9693
161 -37.2938 162 -37.3463 163 -37.4319 164 -37.5860 165 -37.4478
166 -38.2964 167 -38.1363 168 -37.2517 169 -37.7259 170 -37.4187
171 -37.4455 172 -37.6363 173 -37.7371 174 -38.0429 175 -37.8749
176 -38.1761 177 -38.2717 178 -37.2833 179 -37.6852 180 -37.3832
181 -37.2151 182 -37.8840 183 -38.1206 184 -38.1923 185 -37.7495
186 -38.3379 187 -38.3709 188 -37.7120 189 -37.7535 190 -37.6057
191 -37.8224 192 -36.8961 193 -37.0524 194 -37.3465 195 -37.5847
196 -39.8462 197 -36.8242
E-fermi : -0.3996 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9928 2.00000
2 -22.6731 2.00000
3 -22.6653 2.00000
4 -22.6274 2.00000
5 -22.6259 2.00000
6 -22.5783 2.00000
7 -22.5648 2.00000
8 -22.5370 2.00000
9 -22.4702 2.00000
10 -22.4463 2.00000
11 -22.4083 2.00000
12 -22.4024 2.00000
13 -22.3561 2.00000
14 -22.2950 2.00000
15 -22.2252 2.00000
16 -22.1039 2.00000
17 -22.0884 2.00000
18 -21.9800 2.00000
19 -21.9347 2.00000
20 -21.8973 2.00000
21 -21.8861 2.00000
22 -21.8722 2.00000
23 -21.8005 2.00000
24 -21.7399 2.00000
25 -21.4966 2.00000
26 -20.2779 2.00000
27 -19.9542 2.00000
28 -19.8917 2.00000
29 -19.8776 2.00000
30 -19.7735 2.00000
31 -19.7362 2.00000
32 -19.7339 2.00000
33 -19.7033 2.00000
34 -19.6568 2.00000
35 -19.3833 2.00000
36 -18.1664 2.00000
37 -18.1086 2.00000
38 -17.9778 2.00000
39 -17.9391 2.00000
40 -17.7539 2.00000
41 -17.2847 2.00000
42 -17.1359 2.00000
43 -17.1180 2.00000
44 -16.9782 2.00000
45 -16.9066 2.00000
46 -16.8479 2.00000
47 -16.7697 2.00000
48 -16.6917 2.00000
49 -16.5934 2.00000
50 -16.4080 2.00000
51 -16.0234 2.00000
52 -15.9578 2.00000
53 -15.8651 2.00000
54 -15.7564 2.00000
55 -15.6240 2.00000
56 -15.3655 2.00000
57 -15.2763 2.00000
58 -15.2600 2.00000
59 -15.0758 2.00000
60 -15.0100 2.00000
61 -14.9931 2.00000
62 -14.7847 2.00000
63 -14.7542 2.00000
64 -14.7262 2.00000
65 -14.4254 2.00000
66 -14.3383 2.00000
67 -14.2952 2.00000
68 -14.2234 2.00000
69 -14.1997 2.00000
70 -14.1777 2.00000
71 -14.0878 2.00000
72 -14.0317 2.00000
73 -13.9916 2.00000
74 -13.9763 2.00000
75 -13.9303 2.00000
76 -13.8719 2.00000
77 -13.7149 2.00000
78 -13.6493 2.00000
79 -13.4935 2.00000
80 -13.3876 2.00000
81 -13.0453 2.00000
82 -12.9226 2.00000
83 -12.8864 2.00000
84 -12.7922 2.00000
85 -12.6640 2.00000
86 -12.5682 2.00000
87 -12.5558 2.00000
88 -12.5063 2.00000
89 -12.4493 2.00000
90 -12.2888 2.00000
91 -12.1742 2.00000
92 -12.0039 2.00000
93 -11.9719 2.00000
94 -11.7460 2.00000
95 -11.7083 2.00000
96 -11.6238 2.00000
97 -11.4657 2.00000
98 -11.4522 2.00000
99 -11.3244 2.00000
100 -11.2121 2.00000
101 -11.1712 2.00000
102 -11.0735 2.00000
103 -11.0447 2.00000
104 -10.9976 2.00000
105 -10.9773 2.00000
106 -10.9013 2.00000
107 -10.8382 2.00000
108 -10.6910 2.00000
109 -10.6517 2.00000
110 -10.5720 2.00000
111 -10.5495 2.00000
112 -10.5305 2.00000
113 -10.4236 2.00000
114 -10.3804 2.00000
115 -10.3397 2.00000
116 -10.2723 2.00000
117 -10.2675 2.00000
118 -10.2054 2.00000
119 -10.1858 2.00000
120 -10.1067 2.00000
121 -10.0567 2.00000
122 -10.0081 2.00000
123 -9.9219 2.00000
124 -9.8010 2.00000
125 -9.7144 2.00000
126 -9.5731 2.00000
127 -9.4730 2.00000
128 -9.4193 2.00000
129 -9.3301 2.00000
130 -9.2199 2.00000
131 -9.1770 2.00000
132 -9.1174 2.00000
133 -9.0977 2.00000
134 -9.0439 2.00000
135 -8.9516 2.00000
136 -8.8616 2.00000
137 -8.8195 2.00000
138 -8.8039 2.00000
139 -8.7889 2.00000
140 -8.7082 2.00000
141 -8.6980 2.00000
142 -8.4665 2.00000
143 -8.4036 2.00000
144 -8.3517 2.00000
145 -8.2842 2.00000
146 -8.1415 2.00000
147 -8.1065 2.00000
148 -8.0832 2.00000
149 -8.0132 2.00000
150 -7.9059 2.00000
151 -7.8632 2.00000
152 -7.8450 2.00000
153 -7.7976 2.00000
154 -7.7880 2.00000
155 -7.7137 2.00000
156 -7.6719 2.00000
157 -7.6270 2.00000
158 -7.5740 2.00000
159 -7.5274 2.00000
160 -7.4270 2.00000
161 -7.3914 2.00000
162 -7.3449 2.00000
163 -7.2990 2.00000
164 -7.2160 2.00000
165 -7.1947 2.00000
166 -7.1585 2.00000
167 -7.1417 2.00000
168 -7.1215 2.00000
169 -7.1176 2.00000
170 -7.1013 2.00000
171 -7.0554 2.00000
172 -7.0335 2.00000
173 -7.0217 2.00000
174 -7.0056 2.00000
175 -6.9638 2.00000
176 -6.9363 2.00000
177 -6.9141 2.00000
178 -6.8894 2.00000
179 -6.8553 2.00000
180 -6.8229 2.00000
181 -6.8146 2.00000
182 -6.7958 2.00000
183 -6.7487 2.00000
184 -6.7419 2.00000
185 -6.6907 2.00000
186 -6.6857 2.00000
187 -6.6601 2.00000
188 -6.6373 2.00000
189 -6.5896 2.00000
190 -6.5719 2.00000
191 -6.5246 2.00000
192 -6.4780 2.00000
193 -6.4596 2.00000
194 -6.4388 2.00000
195 -6.3985 2.00000
196 -6.3812 2.00000
197 -6.3779 2.00000
198 -6.3551 2.00000
199 -6.3356 2.00000
200 -6.2942 2.00000
201 -6.2696 2.00000
202 -6.2260 2.00000
203 -6.1963 2.00000
204 -6.1812 2.00000
205 -6.1457 2.00000
206 -6.1269 2.00000
207 -6.1061 2.00000
208 -6.0990 2.00000
209 -6.0527 2.00000
210 -6.0276 2.00000
211 -6.0056 2.00000
212 -5.9938 2.00000
213 -5.9518 2.00000
214 -5.9440 2.00000
215 -5.9197 2.00000
216 -5.9064 2.00000
217 -5.8906 2.00000
218 -5.8698 2.00000
219 -5.8522 2.00000
220 -5.8272 2.00000
221 -5.7990 2.00000
222 -5.7693 2.00000
223 -5.7567 2.00000
224 -5.7135 2.00000
225 -5.6925 2.00000
226 -5.6824 2.00000
227 -5.6390 2.00000
228 -5.6190 2.00000
229 -5.5780 2.00000
230 -5.5513 2.00000
231 -5.5326 2.00000
232 -5.5188 2.00000
233 -5.5160 2.00000
234 -5.4614 2.00000
235 -5.4514 2.00000
236 -5.4011 2.00000
237 -5.3793 2.00000
238 -5.3586 2.00000
239 -5.3296 2.00000
240 -5.3100 2.00000
241 -5.2858 2.00000
242 -5.2575 2.00000
243 -5.2401 2.00000
244 -5.2076 2.00000
245 -5.1908 2.00000
246 -5.1784 2.00000
247 -5.1205 2.00000
248 -5.1028 2.00000
249 -5.0933 2.00000
250 -5.0775 2.00000
251 -5.0570 2.00000
252 -5.0119 2.00000
253 -4.9809 2.00000
254 -4.9662 2.00000
255 -4.9409 2.00000
256 -4.9202 2.00000
257 -4.8526 2.00000
258 -4.8424 2.00000
259 -4.8196 2.00000
260 -4.7844 2.00000
261 -4.7693 2.00000
262 -4.7383 2.00000
263 -4.6946 2.00000
264 -4.6441 2.00000
265 -4.6302 2.00000
266 -4.5631 2.00000
267 -4.4914 2.00000
268 -4.3997 2.00000
269 -4.3424 2.00000
270 -4.3179 2.00000
271 -4.2963 2.00000
272 -4.1463 2.00000
273 -4.1449 2.00000
274 -4.1114 2.00000
275 -4.0805 2.00000
276 -3.9937 2.00000
277 -3.9925 2.00000
278 -3.8703 2.00000
279 -3.8144 2.00000
280 -3.7107 2.00000
281 -3.6077 2.00000
282 -3.5652 2.00000
283 -3.4525 2.00000
284 -3.4455 2.00000
285 -3.4241 2.00000
286 -3.4083 2.00000
287 -3.2719 2.00000
288 -3.1377 2.00000
289 -3.0644 2.00000
290 -2.9877 2.00000
291 -2.9347 2.00000
292 -2.9086 2.00000
293 -2.8754 2.00000
294 -2.8711 2.00000
295 -2.8497 2.00000
296 -2.8142 2.00000
297 -2.7848 2.00000
298 -2.7563 2.00000
299 -2.7448 2.00000
300 -2.6830 2.00000
301 -2.6392 2.00000
302 -2.6298 2.00000
303 -2.6011 2.00000
304 -2.5641 2.00000
305 -2.5172 2.00000
306 -2.4951 2.00000
307 -2.4754 2.00000
308 -2.3933 2.00000
309 -2.3797 2.00000
310 -2.3752 2.00000
311 -2.3586 2.00000
312 -2.3220 2.00000
313 -2.3034 2.00000
314 -2.2941 2.00000
315 -2.2390 2.00000
316 -2.2236 2.00000
317 -2.1908 2.00000
318 -2.0774 2.00000
319 -1.9907 2.00000
320 -1.9398 2.00000
321 -1.8964 2.00000
322 -1.8650 2.00000
323 -1.8508 2.00000
324 -1.8193 2.00000
325 -1.8072 2.00000
326 -1.7942 2.00000
327 -1.7785 2.00000
328 -1.7472 2.00000
329 -1.6910 2.00000
330 -1.6478 2.00000
331 -1.6424 2.00000
332 -1.5646 2.00000
333 -1.5543 2.00000
334 -1.5079 2.00000
335 -1.5000 2.00000
336 -1.4711 2.00000
337 -1.4567 2.00000
338 -1.4134 2.00000
339 -1.3915 2.00000
340 -1.3176 2.00000
341 -1.2104 2.00000
342 -0.8995 2.00232
343 -0.7275 2.04250
344 -0.6515 2.07056
345 -0.5580 1.97610
346 -0.5364 1.90852
347 0.4869 -0.00000
348 0.5861 -0.00000
349 0.7840 -0.00000
350 0.8414 -0.00000
351 1.0205 -0.00000
352 1.1500 -0.00000
353 1.6045 -0.00000
354 1.6225 -0.00000
355 1.7702 -0.00000
356 1.7947 -0.00000
357 1.8438 -0.00000
358 1.9098 -0.00000
359 1.9251 -0.00000
360 2.1122 -0.00000
361 2.1731 -0.00000
362 2.6821 -0.00000
363 2.9177 -0.00000
364 3.0160 -0.00000
365 3.0260 -0.00000
366 3.0798 -0.00000
367 3.1689 -0.00000
368 3.1916 -0.00000
369 3.2264 -0.00000
370 3.3037 -0.00000
371 3.3154 -0.00000
372 3.3566 -0.00000
373 3.3823 -0.00000
374 3.4769 -0.00000
375 3.5455 -0.00000
376 3.5474 -0.00000
377 3.5868 -0.00000
378 3.6125 -0.00000
379 3.6875 -0.00000
380 3.7774 -0.00000
381 3.8144 -0.00000
382 3.9919 -0.00000
383 4.0716 -0.00000
384 4.1678 -0.00000
385 4.3938 -0.00000
386 4.5651 -0.00000
387 4.6040 -0.00000
388 4.6295 -0.00000
389 4.6562 -0.00000
390 4.6719 -0.00000
391 4.7237 -0.00000
392 4.7618 -0.00000
393 4.8005 -0.00000
394 4.8215 -0.00000
395 4.8680 -0.00000
396 4.9363 0.00000
397 4.9571 0.00000
398 4.9820 0.00000
399 5.0061 0.00000
400 5.0266 0.00000
401 5.0394 0.00000
402 5.0881 0.00000
403 5.1043 0.00000
404 5.1352 0.00000
405 5.2188 0.00000
406 5.2432 0.00000
407 5.3638 0.00000
408 5.4115 0.00000
409 5.4602 0.00000
410 5.5275 0.00000
411 5.6009 0.00000
412 5.6609 0.00000
413 5.7014 0.00000
414 5.7987 0.00000
415 5.8735 0.00000
416 5.9384 0.00000
417 5.9835 0.00000
418 6.0791 0.00000
419 6.1440 0.00000
420 6.1698 0.00000
421 6.2108 0.00000
422 6.2741 0.00000
423 6.3235 0.00000
424 6.3567 0.00000
425 6.3622 0.00000
426 6.4291 0.00000
427 6.5106 0.00000
428 6.5603 0.00000
429 6.5899 0.00000
430 6.6692 0.00000
431 6.7017 0.00000
432 6.7161 0.00000
433 6.7286 0.00000
434 6.7775 0.00000
435 6.7908 0.00000
436 6.8504 0.00000
437 6.8800 0.00000
438 6.9145 0.00000
439 6.9343 0.00000
440 6.9956 0.00000
441 7.0000 0.00000
442 7.0310 0.00000
443 7.0775 0.00000
444 7.1322 0.00000
445 7.1423 0.00000
446 7.1752 0.00000
447 7.1922 0.00000
448 7.2229 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.451 -0.032 -0.315 -0.105 -0.003 -0.070
-4.355 2.231 0.285 0.053 0.241 0.067 0.003 0.046
-0.451 0.285 1.884 -0.201 0.247 0.204 -0.039 0.035
-0.032 0.053 -0.201 1.397 0.207 -0.039 0.118 0.027
-0.315 0.241 0.247 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3724.44079 115.43314 -2962.35992 -195.12425 2263.48493 1123.93763
Hartree 6056.39986 9695.88751 6535.51857 -316.49095 1155.41429 207.56071
E(xc) -2772.38762 -2774.47327 -2772.17151 0.97926 5.80166 4.91199
Local -10960.54155-18535.21008-12261.55873 538.23266 -3347.20754 -1251.63062
n-local -1260.09437 -1258.61456 -1257.80558 -8.15886 0.03846 -5.24942
augment 137.09098 139.36954 140.81446 -0.36748 2.25943 0.24791
Kinetic 11608.16841 11705.57491 11662.68378 -16.89454 -81.15152 -75.39024
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9907004 -16.2184235 -19.0645675 2.1758440 -1.3602908 4.3879631
in kB -13.0376178 -10.5773987 -12.4336086 1.4190510 -0.8871601 2.8617599
external PRESSURE = -12.0162083 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.128E+02 -.775E+02 0.528E+02 0.139E+02 0.798E+02 -.354E+01 -.113E+01 -.225E+01 0.196E-03 -.114E-02 0.274E-03
-.562E+02 0.709E+02 -.961E+02 0.567E+02 -.716E+02 0.967E+02 -.509E+00 0.657E+00 -.580E+00 0.342E-03 -.195E-03 -.489E-04
-.527E+02 -.250E+02 -.186E+02 0.533E+02 0.261E+02 0.184E+02 -.605E+00 -.105E+01 0.222E+00 0.654E-03 -.455E-03 -.326E-03
-.303E+02 -.349E+01 -.424E+01 0.339E+02 0.433E+01 0.686E+01 -.355E+01 -.844E+00 -.262E+01 0.108E-02 -.112E-02 0.704E-03
-.553E+02 -.757E+02 -.409E+01 0.554E+02 0.791E+02 0.242E+01 -.164E+00 -.338E+01 0.167E+01 0.655E-03 0.934E-04 -.535E-03
-.604E+02 -.762E+01 0.312E+01 0.599E+02 0.810E+01 -.426E+01 0.525E+00 -.486E+00 0.114E+01 0.355E-03 0.460E-04 0.187E-03
-.404E+02 0.110E+03 -.428E+02 0.400E+02 -.111E+03 0.425E+02 0.448E+00 0.107E+01 0.278E+00 -.128E-04 -.113E-03 0.621E-03
-.359E+02 0.150E+03 -.124E+03 0.356E+02 -.152E+03 0.126E+03 0.260E+00 0.292E+01 -.119E+01 0.682E-04 0.348E-04 0.100E-03
-.101E+02 0.705E+02 0.275E+02 0.757E+01 -.714E+02 -.310E+02 0.251E+01 0.816E+00 0.347E+01 -.537E-03 -.892E-03 0.919E-03
-.453E+02 0.230E+02 0.232E+02 0.424E+02 -.249E+02 -.261E+02 0.287E+01 0.195E+01 0.287E+01 -.457E-03 -.464E-03 0.848E-04
-.335E+02 0.231E+02 0.834E+01 0.349E+02 -.206E+02 -.279E+01 -.133E+01 -.252E+01 -.555E+01 -.827E-04 0.889E-03 0.935E-03
-.982E+02 -.433E+02 0.117E+03 0.998E+02 0.440E+02 -.118E+03 -.152E+01 -.674E+00 0.128E+01 -.924E-03 0.193E-03 0.138E-02
-.621E+02 -.900E+02 0.927E+02 0.641E+02 0.914E+02 -.933E+02 -.196E+01 -.146E+01 0.611E+00 -.104E-02 -.647E-03 -.253E-03
0.353E+02 -.362E+01 0.102E+03 -.354E+02 0.385E+00 -.108E+03 0.118E+00 0.324E+01 0.675E+01 -.149E-03 -.197E-03 -.232E-02
0.147E+03 0.606E+02 -.542E+01 -.149E+03 -.612E+02 0.647E+01 0.135E+01 0.600E+00 -.106E+01 -.503E-04 0.755E-03 -.916E-03
0.129E+03 0.996E+02 0.414E+01 -.131E+03 -.100E+03 -.412E+01 0.147E+01 0.904E+00 -.227E-01 0.243E-03 0.110E-02 -.242E-03
-.137E+02 -.727E+02 0.713E+02 0.173E+02 0.793E+02 -.696E+02 -.364E+01 -.655E+01 -.171E+01 0.241E-03 0.974E-03 0.991E-04
-.104E+03 0.995E+01 0.629E+02 0.106E+03 -.116E+02 -.632E+02 -.197E+01 0.163E+01 0.277E+00 -.887E-03 0.326E-03 0.380E-03
-.141E+03 -.166E+02 0.231E+02 0.143E+03 0.162E+02 -.234E+02 -.225E+01 0.416E+00 0.324E+00 -.114E-02 -.319E-03 0.581E-03
-.260E+02 -.219E+01 0.362E+02 0.235E+02 -.316E+01 -.394E+02 0.254E+01 0.535E+01 0.316E+01 -.226E-03 -.117E-02 0.443E-03
0.629E+02 -.840E+02 0.122E+02 -.643E+02 0.848E+02 -.114E+02 0.144E+01 -.840E+00 -.732E+00 0.507E-03 -.119E-02 0.846E-04
0.921E+02 -.606E+02 0.642E+02 -.941E+02 0.606E+02 -.643E+02 0.199E+01 -.577E-01 0.571E-01 0.449E-03 -.572E-03 0.137E-03
-.343E+02 -.160E+02 -.266E+02 0.353E+02 0.196E+02 0.289E+02 -.929E+00 -.353E+01 -.233E+01 -.836E-03 -.160E-02 0.121E-03
-.424E+02 0.292E+02 -.474E+02 0.433E+02 -.292E+02 0.483E+02 -.948E+00 -.350E-01 -.917E+00 -.509E-03 -.517E-03 -.498E-04
0.353E+02 -.470E+02 -.116E+02 -.358E+02 0.481E+02 0.119E+02 0.470E+00 -.110E+01 -.335E+00 0.430E-05 0.168E-03 0.533E-05
-.289E+02 -.315E+02 -.230E+02 0.305E+02 0.345E+02 0.259E+02 -.157E+01 -.298E+01 -.296E+01 0.552E-03 -.101E-02 0.546E-03
0.107E+03 -.651E+02 -.265E+01 -.109E+03 0.669E+02 0.137E+01 0.231E+01 -.180E+01 0.129E+01 0.114E-03 0.309E-03 -.439E-03
0.991E+02 -.194E+02 -.291E+02 -.100E+03 0.194E+02 0.284E+02 0.895E+00 0.128E-01 0.759E+00 0.778E-04 0.860E-04 -.116E-02
0.298E+02 0.530E+02 -.664E+02 -.294E+02 -.542E+02 0.663E+02 -.385E+00 0.126E+01 0.107E+00 0.175E-03 -.446E-04 -.588E-03
-.469E+02 0.839E+02 -.781E+02 0.493E+02 -.861E+02 0.797E+02 -.247E+01 0.215E+01 -.168E+01 0.100E-03 -.303E-03 0.804E-04
0.835E+02 0.261E+02 -.415E+02 -.855E+02 -.291E+02 0.391E+02 0.205E+01 0.299E+01 0.247E+01 0.450E-03 0.142E-03 -.921E-03
0.662E+02 0.170E+02 -.502E+02 -.674E+02 -.207E+02 0.485E+02 0.129E+01 0.373E+01 0.172E+01 0.784E-04 0.934E-03 -.163E-02
0.792E+02 -.562E+02 -.589E+02 -.750E+02 0.617E+02 0.598E+02 -.419E+01 -.548E+01 -.873E+00 0.938E-03 0.128E-03 -.111E-02
0.274E+02 0.594E+02 -.143E+03 -.270E+02 -.607E+02 0.145E+03 -.399E+00 0.134E+01 -.252E+01 0.568E-03 0.282E-03 -.107E-02
-.396E+02 0.546E+02 -.126E+03 0.407E+02 -.551E+02 0.128E+03 -.107E+01 0.476E+00 -.148E+01 0.410E-03 -.189E-03 -.906E-03
0.709E+02 0.123E+02 -.323E+01 -.763E+02 -.170E+02 0.298E+01 0.541E+01 0.469E+01 0.247E+00 0.808E-03 -.447E-03 -.871E-03
0.116E+03 -.866E+02 0.780E+02 -.117E+03 0.892E+02 -.801E+02 0.612E+00 -.260E+01 0.216E+01 0.893E-03 -.113E-02 -.768E-03
0.135E+03 -.807E+02 0.662E+02 -.136E+03 0.816E+02 -.683E+02 0.105E+01 -.954E+00 0.206E+01 0.103E-02 -.786E-03 -.860E-03
-.419E+02 -.899E+01 -.551E+02 0.436E+02 0.112E+02 0.615E+02 -.169E+01 -.222E+01 -.641E+01 0.103E-02 -.232E-03 -.325E-03
-.163E+03 0.303E+01 0.283E+01 0.165E+03 -.367E+01 -.398E+01 -.203E+01 0.645E+00 0.116E+01 0.189E-03 -.441E-03 0.318E-03
-.189E+03 -.179E+02 -.243E+02 0.191E+03 0.176E+02 0.244E+02 -.218E+01 0.392E+00 -.123E+00 -.114E-03 -.845E-03 0.307E-03
-.766E+02 -.301E+02 0.199E+02 0.759E+02 0.292E+02 -.264E+02 0.702E+00 0.975E+00 0.651E+01 0.102E-02 -.985E-03 0.129E-03
0.807E+02 -.513E+02 -.400E+02 -.821E+02 0.518E+02 0.407E+02 0.141E+01 -.497E+00 -.660E+00 0.152E-02 -.434E-03 0.188E-03
0.130E+03 -.104E+02 -.151E+02 -.132E+03 0.107E+02 0.147E+02 0.214E+01 -.259E+00 0.303E+00 0.117E-02 -.611E-04 -.354E-03
-.294E+02 -.789E+01 -.351E+02 0.292E+02 0.987E+01 0.390E+02 0.231E+00 -.197E+01 -.389E+01 0.562E-03 -.106E-02 -.429E-03
0.484E+02 0.301E+02 0.871E+01 -.492E+02 -.304E+02 -.772E+01 0.830E+00 0.297E+00 -.991E+00 0.681E-03 -.674E-03 0.178E-03
-.522E+02 -.604E+02 0.584E+02 0.529E+02 0.614E+02 -.579E+02 -.633E+00 -.960E+00 -.477E+00 0.832E-03 -.855E-03 0.952E-03
-.403E+02 -.481E+02 0.127E+02 0.395E+02 0.488E+02 -.859E+01 0.748E+00 -.687E+00 -.410E+01 0.408E-03 -.196E-02 0.205E-03
-.103E+03 -.785E+02 0.989E+02 0.105E+03 0.803E+02 -.990E+02 -.244E+01 -.183E+01 0.120E+00 0.587E-03 -.729E-03 0.855E-03
-.192E+02 -.181E+02 0.920E+02 0.200E+02 0.180E+02 -.926E+02 -.774E+00 0.671E-01 0.616E+00 0.945E-03 -.217E-03 0.545E-03
0.114E+03 0.443E+02 0.797E+02 -.115E+03 -.450E+02 -.800E+02 0.911E+00 0.686E+00 0.316E+00 0.106E-02 0.136E-03 0.437E-03
0.139E+03 0.830E+02 0.270E+02 -.141E+03 -.853E+02 -.268E+02 0.258E+01 0.224E+01 -.258E+00 0.443E-03 -.577E-03 -.388E-04
0.747E+02 0.289E+02 0.626E+02 -.735E+02 -.300E+02 -.662E+02 -.122E+01 0.116E+01 0.360E+01 0.321E-03 -.176E-05 -.103E-03
-.177E+02 -.452E+02 0.117E+02 0.167E+02 0.486E+02 -.162E+02 0.987E+00 -.339E+01 0.451E+01 -.398E-03 0.446E-03 -.106E-02
0.370E+02 -.163E+02 -.693E+02 -.387E+02 0.180E+02 0.750E+02 0.170E+01 -.175E+01 -.571E+01 0.819E-04 0.440E-03 -.147E-03
0.161E+03 0.215E+02 0.511E+01 -.163E+03 -.222E+02 -.665E+01 0.242E+01 0.743E+00 0.154E+01 -.544E-03 0.763E-03 0.379E-03
0.157E+03 0.160E+02 -.278E+02 -.159E+03 -.166E+02 0.276E+02 0.153E+01 0.618E+00 0.266E+00 -.116E-03 0.133E-03 -.145E-02
-.152E+02 -.376E+02 -.259E+02 0.170E+02 0.358E+02 0.186E+02 -.178E+01 0.180E+01 0.728E+01 0.216E-03 -.942E-03 -.475E-02
-.151E+03 -.861E+02 -.126E+03 0.153E+03 0.868E+02 0.126E+03 -.171E+01 -.707E+00 -.887E+00 0.111E-02 0.632E-04 -.127E-02
-.145E+03 -.393E+02 -.997E+02 0.147E+03 0.391E+02 0.100E+03 -.226E+01 0.273E+00 -.362E+00 0.832E-03 0.441E-03 -.138E-03
0.293E+01 -.254E+02 -.153E+02 -.895E+01 0.288E+02 0.178E+02 0.602E+01 -.345E+01 -.243E+01 -.376E-02 0.179E-02 0.163E-04
0.374E+02 -.373E+02 0.105E+03 -.378E+02 0.379E+02 -.108E+03 0.472E+00 -.547E+00 0.262E+01 -.149E-02 0.506E-03 0.463E-04
0.972E+02 -.624E+02 0.128E+03 -.981E+02 0.633E+02 -.129E+03 0.887E+00 -.922E+00 0.109E+01 -.140E-03 -.324E-03 -.189E-03
0.307E+02 0.406E+02 0.479E+02 -.271E+02 -.444E+02 -.509E+02 -.365E+01 0.387E+01 0.304E+01 -.703E-03 0.968E-04 -.121E-02
-.174E+02 0.506E+02 -.115E+03 0.174E+02 -.504E+02 0.116E+03 0.350E-01 -.200E+00 -.935E+00 -.632E-03 0.458E-03 -.396E-03
-.762E+02 0.541E+02 -.952E+02 0.772E+02 -.549E+02 0.963E+02 -.984E+00 0.786E+00 -.114E+01 -.875E-03 0.476E-03 0.295E-03
0.563E+02 -.159E+01 0.406E+02 -.580E+02 0.430E+01 -.378E+02 0.169E+01 -.270E+01 -.281E+01 -.164E-02 -.117E-03 -.389E-03
0.830E+02 0.513E+02 0.438E+02 -.842E+02 -.519E+02 -.434E+02 0.111E+01 0.545E+00 -.400E+00 -.968E-03 0.675E-03 -.441E-03
-.299E+02 -.228E+02 0.201E+02 0.301E+02 0.238E+02 -.194E+02 -.150E+00 -.965E+00 -.674E+00 -.966E-03 0.551E-03 -.542E-03
0.396E+02 -.102E+02 0.207E+02 -.421E+02 0.120E+02 -.176E+02 0.245E+01 -.176E+01 -.306E+01 -.195E-02 0.381E-03 0.495E-03
-.117E+03 -.447E+02 -.457E+01 0.119E+03 0.469E+02 0.451E+01 -.267E+01 -.213E+01 0.632E-01 -.311E-03 0.449E-03 -.596E-03
-.790E+02 0.193E+02 -.192E+02 0.801E+02 -.191E+02 0.188E+02 -.108E+01 -.244E+00 0.351E+00 -.621E-03 0.654E-04 -.820E-03
0.584E+02 0.929E+02 0.211E+00 -.590E+02 -.936E+02 -.943E+00 0.570E+00 0.776E+00 0.739E+00 -.532E-03 0.190E-03 -.686E-03
0.139E+03 0.972E+02 0.390E+02 -.142E+03 -.990E+02 -.392E+02 0.239E+01 0.178E+01 0.196E+00 -.586E-04 0.530E-03 -.661E-03
-.744E+01 0.758E+02 0.296E+01 0.990E+01 -.781E+02 -.565E+01 -.247E+01 0.225E+01 0.270E+01 -.206E-02 0.945E-03 0.591E-03
-.526E+02 0.453E+02 -.441E+02 0.538E+02 -.481E+02 0.412E+02 -.121E+01 0.290E+01 0.293E+01 -.203E-02 0.241E-03 -.365E-03
-.184E+02 0.134E+01 -.749E+02 0.154E+02 0.397E+01 0.770E+02 0.301E+01 -.532E+01 -.210E+01 -.126E-02 -.212E-03 -.479E-03
0.770E+02 0.658E+02 0.536E+02 -.788E+02 -.674E+02 -.551E+02 0.177E+01 0.164E+01 0.148E+01 0.682E-04 0.704E-03 -.329E-04
0.719E+02 0.626E+02 0.148E+02 -.740E+02 -.634E+02 -.152E+02 0.208E+01 0.832E+00 0.333E+00 0.101E-02 -.105E-02 -.542E-03
-.745E+02 0.336E+02 -.645E+02 0.778E+02 -.401E+02 0.631E+02 -.329E+01 0.658E+01 0.135E+01 -.220E-04 -.310E-02 -.123E-02
-.144E+03 -.660E+02 -.145E+03 0.146E+03 0.672E+02 0.146E+03 -.170E+01 -.120E+01 -.881E+00 -.455E-03 -.764E-03 -.414E-03
-.154E+03 -.240E+02 -.148E+03 0.157E+03 0.241E+02 0.149E+03 -.256E+01 -.118E+00 -.147E+01 -.815E-03 -.667E-03 -.465E-03
-.469E+02 -.563E+02 0.331E+02 0.439E+02 0.562E+02 -.369E+02 0.300E+01 0.822E-01 0.388E+01 -.706E-03 -.171E-02 -.105E-02
0.602E+00 -.718E+02 -.465E+02 0.793E-01 0.730E+02 0.485E+02 -.691E+00 -.122E+01 -.198E+01 0.565E-03 -.726E-03 0.595E-03
0.117E+03 0.177E+01 0.132E+02 -.119E+03 -.287E+01 -.124E+02 0.200E+01 0.110E+01 -.767E+00 0.408E-03 -.235E-03 0.698E-03
-.213E+02 0.848E+01 0.831E+02 0.250E+02 -.120E+02 -.795E+02 -.369E+01 0.349E+01 -.361E+01 -.365E-03 0.176E-03 -.187E-04
-.840E+02 -.706E+02 0.157E+03 0.856E+02 0.712E+02 -.158E+03 -.159E+01 -.606E+00 0.143E+01 0.767E-03 -.599E-03 0.250E-03
-.135E+03 -.560E+02 0.697E+02 0.138E+03 0.558E+02 -.699E+02 -.316E+01 0.167E+00 0.142E+00 0.586E-03 -.124E-02 0.151E-03
0.408E+02 -.233E+02 0.556E+02 -.414E+02 0.277E+02 -.581E+02 0.583E+00 -.440E+01 0.251E+01 -.102E-03 0.306E-03 0.900E-03
0.971E+01 -.261E+02 -.194E+02 -.104E+02 0.276E+02 0.194E+02 0.704E+00 -.152E+01 0.505E-01 -.567E-04 0.861E-03 0.940E-03
-.761E+02 0.756E+01 0.111E+03 0.762E+02 -.668E+01 -.112E+03 -.616E-01 -.887E+00 0.139E+01 -.146E-03 0.803E-03 0.973E-03
-.156E+02 -.257E+02 0.962E+02 0.133E+02 0.297E+02 -.978E+02 0.233E+01 -.401E+01 0.157E+01 -.323E-04 0.143E-03 0.656E-03
-.132E+03 0.541E+02 0.166E+03 0.132E+03 -.547E+02 -.169E+03 -.881E+00 0.596E+00 0.296E+01 0.594E-03 0.425E-03 0.388E-03
-.104E+03 0.532E+02 0.797E+02 0.105E+03 -.539E+02 -.805E+02 -.517E+00 0.728E+00 0.708E+00 0.518E-03 0.507E-03 0.111E-02
-.445E+02 -.369E+01 -.803E+02 0.447E+02 0.337E+01 0.812E+02 -.200E+00 0.310E+00 -.836E+00 0.348E-03 0.235E-03 0.157E-02
0.244E+02 -.376E+02 -.135E+03 -.260E+02 0.385E+02 0.138E+03 0.162E+01 -.876E+00 -.267E+01 0.355E-03 0.549E-03 0.563E-03
-.179E+02 0.201E+02 -.454E+02 0.202E+02 -.237E+02 0.465E+02 -.226E+01 0.360E+01 -.112E+01 -.994E-03 0.867E-03 0.214E-02
-.276E+02 0.708E+02 0.368E+02 0.301E+02 -.738E+02 -.344E+02 -.252E+01 0.304E+01 -.235E+01 0.442E-04 0.226E-03 0.190E-02
0.401E+02 -.337E+02 0.620E+02 -.433E+02 0.386E+02 -.643E+02 0.315E+01 -.491E+01 0.234E+01 -.859E-03 0.253E-03 0.854E-03
0.659E+02 0.831E+02 0.157E+03 -.665E+02 -.847E+02 -.158E+03 0.596E+00 0.163E+01 0.111E+01 -.984E-03 -.106E-03 0.440E-03
0.831E+02 0.479E+02 0.161E+03 -.841E+02 -.487E+02 -.163E+03 0.986E+00 0.853E+00 0.174E+01 -.556E-03 -.588E-03 0.791E-04
0.180E+02 0.145E+02 0.308E+02 -.137E+02 -.200E+02 -.294E+02 -.430E+01 0.553E+01 -.135E+01 0.498E-04 -.811E-03 0.105E-03
-.949E+01 -.110E+03 -.659E+02 0.979E+01 0.112E+03 0.671E+02 -.304E+00 -.190E+01 -.127E+01 -.181E-03 -.104E-02 0.532E-03
-.455E+02 -.962E+02 -.717E+02 0.465E+02 0.969E+02 0.731E+02 -.913E+00 -.690E+00 -.135E+01 -.595E-03 -.484E-03 0.599E-03
0.634E+02 -.343E+01 0.328E+02 -.675E+02 0.534E+01 -.392E+02 0.409E+01 -.192E+01 0.647E+01 -.630E-03 0.454E-03 -.911E-03
0.113E+03 -.480E+02 -.868E+02 -.115E+03 0.490E+02 0.887E+02 0.186E+01 -.992E+00 -.191E+01 -.393E-03 0.724E-03 -.506E-03
0.109E+03 -.740E+02 -.418E+02 -.110E+03 0.747E+02 0.415E+02 0.977E+00 -.690E+00 0.324E+00 -.440E-03 0.495E-03 0.278E-03
0.465E+02 -.439E+02 0.303E+02 -.478E+02 0.448E+02 -.321E+02 0.128E+01 -.838E+00 0.176E+01 -.609E-03 -.301E-03 0.189E-04
-.267E+02 0.446E+02 0.591E+02 0.264E+02 -.444E+02 -.602E+02 0.318E+00 -.213E+00 0.110E+01 -.282E-03 -.856E-03 -.266E-03
-.612E+02 0.715E+02 0.545E+02 0.622E+02 -.720E+02 -.557E+02 -.105E+01 0.451E+00 0.124E+01 -.540E-03 -.273E-03 -.253E-03
0.108E+03 0.553E+01 0.620E+02 -.114E+03 -.529E+01 -.634E+02 0.511E+01 -.244E+00 0.140E+01 0.694E-03 -.409E-03 0.260E-03
-.131E+03 0.357E+02 -.784E+01 0.139E+03 -.368E+02 0.678E+01 -.831E+01 0.117E+01 0.107E+01 -.836E-03 -.133E-03 0.349E-03
-.407E+02 0.387E+02 0.489E+02 0.424E+02 -.403E+02 -.519E+02 -.174E+01 0.161E+01 0.300E+01 -.616E-03 -.243E-02 0.146E-03
0.835E+02 -.724E+02 -.120E+03 -.846E+02 0.749E+02 0.125E+03 0.109E+01 -.248E+01 -.472E+01 0.127E-02 0.506E-03 -.142E-02
-.967E+02 -.141E+02 0.728E+02 0.100E+03 0.130E+02 -.751E+02 -.354E+01 0.109E+01 0.233E+01 0.931E-03 -.181E-02 -.626E-03
0.706E+02 0.725E+00 -.745E+02 -.690E+02 -.211E+01 0.764E+02 -.160E+01 0.139E+01 -.198E+01 0.109E-02 0.689E-04 -.154E-02
0.314E+02 0.619E+02 0.117E+03 -.331E+02 -.636E+02 -.121E+03 0.172E+01 0.170E+01 0.358E+01 -.135E-02 0.486E-03 -.596E-03
-.733E+00 0.222E+02 -.136E+03 0.115E+01 -.227E+02 0.142E+03 -.421E+00 0.504E+00 -.543E+01 -.247E-02 0.144E-02 0.537E-03
0.968E+01 0.889E+02 0.825E+02 -.126E+02 -.956E+02 -.848E+02 0.289E+01 0.675E+01 0.228E+01 -.368E-03 0.185E-03 0.144E-02
0.655E+02 -.286E+02 0.682E+02 -.666E+02 0.292E+02 -.700E+02 0.111E+01 -.602E+00 0.178E+01 -.806E-03 0.642E-03 0.123E-02
0.133E+03 0.910E+01 0.199E+02 -.158E+03 -.242E+02 0.101E+02 0.246E+02 0.152E+02 -.301E+02 -.806E-03 0.694E-03 -.100E-02
0.640E+02 0.174E+03 -.168E+03 -.837E+02 -.223E+03 0.181E+03 0.197E+02 0.498E+02 -.124E+02 0.927E-03 0.154E-03 -.394E-03
0.701E+02 -.186E+03 0.238E+03 -.804E+02 0.227E+03 -.273E+03 0.103E+02 -.412E+02 0.352E+02 0.150E-02 0.304E-03 -.643E-03
-.268E+02 0.286E+03 -.142E+03 0.357E+02 -.329E+03 0.176E+03 -.888E+01 0.432E+02 -.347E+02 -.171E-02 0.988E-03 -.159E-03
-.169E+03 -.277E+03 0.226E+02 0.183E+03 0.331E+03 -.300E+02 -.139E+02 -.534E+02 0.733E+01 -.745E-03 -.956E-03 0.276E-03
-.647E+02 -.243E+02 0.106E+03 0.848E+02 0.366E+02 -.143E+03 -.202E+02 -.123E+02 0.375E+02 0.921E-03 -.805E-03 -.775E-03
-.106E+03 0.248E+03 -.119E+03 0.134E+03 -.295E+03 0.135E+03 -.276E+02 0.473E+02 -.160E+02 -.231E-02 -.101E-02 0.690E-04
0.159E+03 -.644E+02 0.175E+03 -.197E+03 0.810E+02 -.212E+03 0.381E+02 -.166E+02 0.361E+02 -.841E-03 0.145E-03 -.123E-02
-.116E+03 0.831E+02 -.250E+03 0.158E+03 -.101E+03 0.283E+03 -.420E+02 0.177E+02 -.324E+02 0.120E-02 -.316E-03 -.147E-02
0.181E+03 -.205E+03 -.972E+02 -.214E+03 0.250E+03 0.877E+02 0.326E+02 -.442E+02 0.958E+01 0.260E-03 0.153E-02 -.309E-02
-.156E+03 -.246E+02 -.143E+03 0.187E+03 0.169E+02 0.170E+03 -.311E+02 0.773E+01 -.279E+02 -.112E-02 0.428E-03 -.822E-03
-.199E+02 0.215E+03 0.116E+02 -.714E+01 -.261E+03 -.218E+02 0.271E+02 0.458E+02 0.102E+02 0.698E-03 -.331E-03 0.149E-03
-.247E+03 -.248E+03 0.180E+03 0.286E+03 0.283E+03 -.203E+03 -.390E+02 -.345E+02 0.226E+02 0.203E-02 -.197E-02 0.152E-03
0.347E+03 0.131E+03 0.850E+01 -.397E+03 -.151E+03 0.120E+01 0.501E+02 0.200E+02 -.970E+01 0.140E-03 0.246E-03 -.428E-03
-.255E+03 -.985E+02 -.263E+03 0.287E+03 0.102E+03 0.303E+03 -.319E+02 -.328E+01 -.406E+02 -.689E-03 -.408E-02 -.560E-03
-.212E+03 -.562E+02 -.195E+03 0.233E+03 0.823E+02 0.220E+03 -.210E+02 -.261E+02 -.250E+02 -.182E-03 -.571E-03 -.132E-02
0.241E+03 0.233E+03 0.156E+03 -.275E+03 -.277E+03 -.169E+03 0.334E+02 0.445E+02 0.131E+02 -.632E-03 0.690E-03 -.768E-05
-.113E+03 -.665E+02 0.193E+03 0.157E+03 0.918E+02 -.212E+03 -.442E+02 -.253E+02 0.195E+02 -.223E-02 0.495E-06 0.109E-02
0.218E+03 0.160E+03 0.155E+02 -.268E+03 -.179E+03 -.623E+01 0.506E+02 0.187E+02 -.930E+01 -.189E-02 0.132E-02 0.602E-03
-.283E+03 -.184E+03 -.189E+03 0.322E+03 0.222E+03 0.204E+03 -.384E+02 -.383E+02 -.156E+02 -.341E-03 0.301E-02 -.119E-02
0.112E+03 -.969E+02 -.949E+02 -.120E+03 0.125E+03 0.128E+03 0.811E+01 -.277E+02 -.330E+02 -.760E-03 0.329E-03 -.552E-03
0.219E+03 0.547E+02 -.135E+03 -.245E+03 -.651E+02 0.180E+03 0.254E+02 0.104E+02 -.454E+02 0.176E-03 0.728E-03 0.396E-05
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.352E+03 -.341E+02 0.258E+02 0.372E+02 0.132E-02 -.829E-03 -.133E-02
0.890E+02 -.140E+03 -.273E+03 -.113E+03 0.167E+03 0.314E+03 0.242E+02 -.269E+02 -.411E+02 -.160E-02 -.732E-04 0.104E-02
-.124E+02 0.815E+02 0.275E+03 0.196E+02 -.808E+02 -.331E+03 -.720E+01 -.668E+00 0.558E+02 0.363E-04 -.121E-03 -.818E-05
-.107E+02 -.423E+02 0.240E+01 0.109E+02 0.479E+02 -.469E+01 -.220E+00 -.554E+01 0.228E+01 0.146E-03 0.165E-03 -.235E-03
-.430E+01 0.565E+02 -.477E+02 0.377E+01 -.619E+02 0.502E+02 0.529E+00 0.534E+01 -.247E+01 0.107E-03 0.142E-03 -.123E-03
-.425E+02 -.142E+02 0.546E+02 0.459E+02 0.157E+02 -.592E+02 -.338E+01 -.147E+01 0.457E+01 -.328E-03 -.878E-04 0.281E-03
-.246E+02 -.425E+02 0.189E+02 0.285E+02 0.469E+02 -.185E+02 -.386E+01 -.439E+01 -.440E+00 -.454E-03 -.436E-03 0.464E-04
0.609E+02 0.205E+02 -.199E+02 -.645E+02 -.216E+02 0.243E+02 0.361E+01 0.111E+01 -.437E+01 0.207E-04 0.451E-04 -.201E-03
0.568E+02 0.467E+02 -.290E+01 -.608E+02 -.510E+02 0.234E+01 0.396E+01 0.424E+01 0.554E+00 0.136E-03 0.839E-04 -.188E-03
-.350E+02 0.259E+02 0.194E+02 0.385E+02 -.302E+02 -.212E+02 -.360E+01 0.432E+01 0.179E+01 -.136E-03 -.440E-04 -.441E-05
-.642E+02 -.478E+01 -.139E+01 0.700E+02 0.497E+01 0.196E+01 -.585E+01 -.180E+00 -.564E+00 -.331E-03 -.200E-03 0.408E-04
0.290E+02 -.351E+02 -.115E+02 -.324E+02 0.394E+02 0.138E+02 0.336E+01 -.421E+01 -.227E+01 -.244E-04 -.262E-03 0.267E-05
0.441E+02 0.783E+00 0.175E+02 -.499E+02 -.160E+01 -.175E+02 0.578E+01 0.814E+00 0.237E-01 0.585E-04 -.200E-03 0.111E-03
0.398E+02 -.230E+02 0.246E+01 -.439E+02 0.264E+02 -.501E+01 0.413E+01 -.337E+01 0.256E+01 -.451E-04 0.513E-04 -.498E-06
-.237E+02 0.314E+02 -.250E+02 0.280E+02 -.347E+02 0.275E+02 -.426E+01 0.331E+01 -.251E+01 0.754E-04 -.111E-03 -.134E-04
-.218E+01 0.380E+02 -.616E+02 0.228E+01 -.425E+02 0.655E+02 -.101E+00 0.449E+01 -.398E+01 0.112E-03 0.198E-05 -.187E-03
-.430E+02 0.232E+02 -.560E+02 0.471E+02 -.235E+02 0.602E+02 -.406E+01 0.239E+00 -.417E+01 0.132E-03 -.734E-04 -.201E-03
0.323E+02 -.252E+02 0.334E+02 -.325E+02 0.298E+02 -.371E+02 0.248E+00 -.469E+01 0.371E+01 0.516E-04 -.245E-03 -.705E-04
0.408E+02 -.273E+02 0.352E+02 -.451E+02 0.279E+02 -.392E+02 0.437E+01 -.582E+00 0.394E+01 0.290E-04 -.128E-03 -.629E-04
-.562E+02 0.229E+01 0.157E+02 0.605E+02 -.368E+01 -.194E+02 -.433E+01 0.139E+01 0.369E+01 -.227E-04 -.698E-04 -.716E-04
-.712E+02 -.901E+01 -.118E+02 0.768E+02 0.918E+01 0.135E+02 -.561E+01 -.179E+00 -.166E+01 -.598E-04 -.192E-03 0.836E-05
0.456E+02 -.287E+02 -.235E+02 -.499E+02 0.302E+02 0.271E+02 0.432E+01 -.157E+01 -.357E+01 0.153E-03 -.162E-03 0.110E-03
0.753E+02 -.215E+01 0.939E+01 -.809E+02 0.178E+01 -.111E+02 0.559E+01 0.376E+00 0.166E+01 0.521E-04 0.876E-05 -.470E-04
-.522E+02 -.365E+02 0.301E+02 0.569E+02 0.400E+02 -.303E+02 -.470E+01 -.358E+01 0.248E+00 0.494E-04 -.135E-03 0.186E-03
0.487E+02 0.327E+02 -.592E+01 -.534E+02 -.363E+02 0.614E+01 0.469E+01 0.361E+01 -.221E+00 -.172E-04 -.180E-03 0.753E-05
0.657E+02 0.178E+02 0.129E+02 -.698E+02 -.199E+02 -.166E+02 0.416E+01 0.218E+01 0.376E+01 0.276E-05 0.983E-04 0.260E-04
0.656E+02 0.125E+02 -.846E+01 -.712E+02 -.128E+02 0.998E+01 0.557E+01 0.236E+00 -.152E+01 0.105E-03 -.659E-05 -.227E-03
-.622E+02 -.321E+02 -.497E+02 0.662E+02 0.338E+02 0.535E+02 -.401E+01 -.167E+01 -.385E+01 0.479E-03 0.842E-04 -.140E-03
-.713E+02 -.847E+01 -.316E+02 0.771E+02 0.822E+01 0.303E+02 -.576E+01 0.244E+00 0.130E+01 0.255E-03 0.124E-03 0.406E-05
0.118E+02 -.698E+01 0.423E+02 -.111E+02 0.728E+01 -.482E+02 -.742E+00 -.290E+00 0.588E+01 -.722E-04 -.828E-04 0.114E-03
0.486E+02 -.339E+02 0.473E+02 -.525E+02 0.368E+02 -.506E+02 0.386E+01 -.282E+01 0.330E+01 0.140E-04 -.155E-03 0.135E-03
-.192E+01 0.147E+02 -.596E+02 0.146E+01 -.145E+02 0.653E+02 0.461E+00 -.223E+00 -.568E+01 -.646E-04 0.140E-04 0.192E-03
-.377E+02 0.288E+02 -.384E+02 0.417E+02 -.315E+02 0.415E+02 -.400E+01 0.266E+01 -.317E+01 0.563E-04 -.773E-04 0.362E-03
-.405E+02 -.253E+02 -.979E+01 0.452E+02 0.289E+02 0.991E+01 -.472E+01 -.361E+01 -.117E+00 0.866E-04 0.209E-03 -.872E-04
0.557E+02 0.323E+02 0.185E+02 -.605E+02 -.357E+02 -.186E+02 0.485E+01 0.339E+01 0.126E+00 0.175E-03 0.202E-03 -.968E-04
0.414E+02 0.312E+02 0.389E+02 -.446E+02 -.356E+02 -.414E+02 0.321E+01 0.444E+01 0.245E+01 0.370E-03 0.266E-03 0.139E-03
0.479E+02 0.296E+02 0.115E+02 -.538E+02 -.297E+02 -.124E+02 0.588E+01 0.447E-01 0.855E+00 0.698E-03 -.199E-03 0.269E-04
-.457E+02 -.333E+02 -.478E+02 0.485E+02 0.376E+02 0.506E+02 -.281E+01 -.428E+01 -.278E+01 0.103E-03 -.113E-04 0.992E-05
-.681E+02 -.699E+01 -.524E+02 0.739E+02 0.634E+01 0.539E+02 -.577E+01 0.645E+00 -.153E+01 -.755E-04 0.127E-03 0.420E-04
0.569E+01 -.263E+02 -.578E+02 -.735E+01 0.280E+02 0.629E+02 0.168E+01 -.167E+01 -.517E+01 0.733E-05 0.714E-04 -.277E-05
0.734E+02 0.115E+02 -.217E+00 -.791E+02 -.123E+02 0.138E+01 0.573E+01 0.796E+00 -.116E+01 -.122E-03 -.853E-05 0.120E-03
-.340E+02 -.272E+02 0.654E+02 0.355E+02 0.297E+02 -.706E+02 -.152E+01 -.250E+01 0.514E+01 0.241E-03 -.148E-04 0.184E-04
-.414E+02 -.184E+02 0.147E+02 0.472E+02 0.195E+02 -.157E+02 -.577E+01 -.109E+01 0.101E+01 -.144E-03 -.131E-03 0.588E-04
-.406E+02 0.217E+02 0.635E+02 0.429E+02 -.230E+02 -.688E+02 -.231E+01 0.135E+01 0.526E+01 0.308E-03 0.667E-04 -.144E-03
0.245E+02 -.178E+02 -.569E+02 -.269E+02 0.191E+02 0.621E+02 0.242E+01 -.136E+01 -.521E+01 0.111E-03 0.107E-03 -.134E-03
0.230E+02 0.500E+02 0.550E+02 -.231E+02 -.550E+02 -.580E+02 0.611E-01 0.504E+01 0.299E+01 -.288E-03 -.312E-04 0.921E-05
0.381E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.662E+02 0.353E+01 0.630E+00 0.463E+01 -.215E-03 -.127E-03 -.645E-04
-.271E+00 -.462E+02 -.372E+02 0.166E+00 0.513E+02 0.401E+02 0.111E+00 -.507E+01 -.293E+01 -.182E-03 -.206E-03 0.883E-04
-.278E+02 -.339E+02 -.470E+02 0.312E+02 0.344E+02 0.517E+02 -.334E+01 -.495E+00 -.477E+01 -.175E-03 -.154E-03 0.453E-04
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.172E+02 0.499E+02 0.205E+01 -.137E+01 -.536E+01 -.168E-03 0.151E-03 -.148E-03
0.443E+02 -.294E+02 -.178E+02 -.491E+02 0.326E+02 0.183E+02 0.483E+01 -.310E+01 -.464E+00 -.604E-04 0.144E-03 -.114E-03
-.142E+02 0.260E+02 0.250E+02 0.163E+02 -.275E+02 -.301E+02 -.218E+01 0.151E+01 0.508E+01 0.267E-04 -.159E-03 -.210E-03
-.400E+02 0.359E+02 0.211E+02 0.449E+02 -.388E+02 -.216E+02 -.495E+01 0.292E+01 0.502E+00 -.108E-03 -.947E-06 -.504E-04
0.558E+02 0.271E+01 0.315E+02 -.614E+02 -.457E+01 -.358E+02 0.556E+01 0.185E+01 0.433E+01 0.666E-04 0.466E-04 0.668E-05
0.101E+02 -.184E+02 0.174E+02 -.130E+02 0.202E+02 -.223E+02 0.294E+01 -.182E+01 0.484E+01 -.555E-04 -.909E-04 -.949E-04
-----------------------------------------------------------------------------------------------
0.901E+01 0.477E+01 0.604E+02 -.789E-12 0.309E-12 -.394E-12 -.902E+01 -.477E+01 -.604E+02 -.165E-01 -.195E-01 -.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.67129 5.98658 11.88009 0.006113 -0.003684 0.004168
0.30229 6.68384 12.47574 -0.001963 0.003259 0.001265
0.39154 7.95681 11.89343 -0.003295 -0.000224 0.002079
12.84778 8.07160 10.86327 0.010462 -0.000251 0.006352
1.31710 8.89980 12.32611 -0.002447 -0.005427 -0.000520
2.13035 8.48577 13.37464 -0.000065 -0.005502 0.001295
2.05471 7.20397 0.46769 -0.002129 -0.007999 0.002053
1.14429 6.25185 0.02480 -0.003704 -0.000114 -0.001556
2.90511 7.17526 1.68554 -0.005062 0.001354 0.002877
3.02473 9.31709 0.74485 -0.006351 0.001382 -0.005178
3.67155 9.07176 3.11110 -0.000600 0.003524 0.001528
4.61136 10.09110 3.24850 0.003034 0.004642 0.002161
4.70298 10.80548 4.44436 -0.003439 0.000737 0.006293
3.84663 10.47951 5.49427 -0.002311 -0.000777 0.007927
2.91188 9.44418 5.36526 -0.000195 0.001302 -0.006561
2.82386 8.74118 4.17783 0.001509 0.003279 -0.004230
4.49334 12.28124 7.01456 -0.003269 0.002794 0.004333
5.88181 12.38043 7.05006 -0.007539 0.002941 0.004145
6.46273 0.03655 7.62969 0.003294 0.003039 0.000104
5.65276 1.04443 8.15609 0.002018 -0.005823 0.007558
4.25987 0.95130 8.07810 0.002964 -0.004103 -0.003126
3.68589 13.30264 7.50318 -0.000335 -0.003352 0.001061
7.21177 2.06566 9.85138 -0.005680 0.002181 -0.000829
7.33241 3.43543 10.42135 0.001097 -0.003474 0.002951
6.37433 4.25111 9.81127 -0.000868 -0.004513 -0.002699
5.68240 3.45377 8.77658 -0.000930 -0.005097 -0.008983
6.17698 5.58385 10.15859 0.000655 0.004346 0.000382
7.05526 6.06484 11.12113 -0.001678 0.008300 -0.000825
8.03161 5.25633 11.70861 -0.005022 0.007292 -0.002504
8.19525 3.91048 11.40255 0.002066 -0.004559 0.001389
8.89036 6.10951 12.55664 0.001743 0.004292 0.009677
7.25540 7.45886 11.59815 0.002849 0.006017 0.002968
9.31928 8.56573 12.54501 0.006573 0.003170 -0.006702
10.31871 8.50569 0.05199 0.001926 0.009565 -0.001771
11.31199 9.47552 0.08330 -0.009841 -0.001880 0.002963
11.28728 10.52854 12.64328 0.004451 0.001390 -0.002195
10.25634 10.63375 11.71020 -0.001121 -0.004132 -0.003949
9.27415 9.65026 11.65394 0.002948 0.001801 -0.000063
12.64379 11.96866 0.42356 0.003069 0.001875 -0.008086
0.44589 12.09699 0.79807 -0.004202 0.000811 0.008792
0.76543 12.49545 2.10184 0.001793 0.000109 0.007889
13.27383 12.79861 2.99433 0.001906 -0.000652 0.003660
11.93951 12.77769 2.56453 -0.000607 -0.001243 -0.002804
11.61909 12.34879 1.29290 0.009940 -0.006355 -0.009495
12.61667 12.31904 5.28791 0.002547 0.000911 -0.007312
12.67743 13.02970 6.57023 0.000971 0.002789 -0.004043
0.19840 0.47320 6.50655 0.004995 0.010021 -0.008152
0.68019 0.52533 5.08130 0.003845 -0.006521 -0.003725
0.61998 1.16196 7.64138 0.002025 0.000542 0.000394
13.38485 0.96213 8.78907 0.008661 0.002094 0.004499
12.21824 0.20277 8.76322 0.007202 0.004162 0.010060
11.85213 12.89169 7.67424 0.001657 -0.001431 -0.004012
11.52101 0.31211 10.05648 -0.006588 -0.001940 0.006594
0.04696 1.48920 10.20357 -0.008699 -0.003793 -0.006386
11.98372 1.47666 12.21648 -0.011782 -0.001438 0.010319
10.63211 1.48933 12.60952 -0.006500 0.005275 0.001018
10.26037 1.93567 0.40589 -0.004060 0.008325 0.016368
11.22761 2.40200 1.29812 -0.003200 -0.000689 -0.004818
12.57521 2.36613 0.93072 -0.007800 -0.000755 -0.006899
12.95406 1.89512 13.14706 0.001312 -0.000119 -0.014456
9.82554 3.39393 3.05720 -0.002690 0.002266 0.003845
8.87348 4.03585 2.25759 -0.006502 0.000383 0.003220
7.80664 4.71507 2.85395 0.002104 -0.001388 -0.011600
7.68050 4.75692 4.24086 -0.001639 -0.003372 -0.004522
8.62806 4.09776 5.03712 0.006093 -0.002976 -0.004005
9.68939 3.41622 4.45394 -0.005013 0.000839 -0.001047
5.44235 5.37634 5.40506 0.000949 -0.002033 -0.002748
5.16111 6.51697 6.35136 -0.005234 -0.003301 0.000362
6.26976 7.37204 6.34709 0.003299 -0.005539 -0.009758
7.22002 6.88378 5.32478 -0.007902 -0.002922 0.001748
6.41090 8.45276 7.21403 0.000819 0.000987 0.003454
5.33723 8.65853 8.06830 0.005413 0.004995 -0.003742
4.18438 7.87191 8.02470 -0.004803 0.009592 0.006463
4.06416 6.76808 7.17684 -0.004736 -0.003727 -0.003698
3.17973 8.49567 8.93363 -0.011616 -0.005282 0.007057
5.13534 9.75961 9.03957 -0.010707 0.006859 0.010524
3.06803 10.78585 10.00697 -0.003998 -0.002349 -0.006573
1.70384 10.93700 9.73396 -0.003601 0.008050 0.000189
1.03092 12.10370 10.08810 0.004281 0.016912 0.000877
1.73139 13.18437 10.63304 -0.010861 0.010994 -0.000026
3.06233 12.99147 11.01866 -0.005544 -0.006752 -0.008240
3.72324 11.79699 10.73172 -0.001887 -0.007933 -0.005166
1.50412 3.63192 10.04039 -0.009094 0.010473 -0.003723
0.10087 3.06454 10.20325 -0.008416 -0.002922 -0.002111
12.64041 3.59435 9.21877 0.004220 -0.002962 0.001776
13.03398 4.30897 8.13869 0.002141 0.002719 -0.008171
0.90431 4.52919 7.85422 0.007005 0.002781 0.007134
1.86386 4.17835 8.74065 0.003709 -0.011211 -0.002499
11.14438 5.87602 7.93518 -0.002981 -0.001375 -0.001083
10.92814 6.99956 7.01810 0.001356 -0.003412 0.007731
11.57061 6.71559 5.80423 0.003298 -0.006850 0.004200
12.36206 5.47276 5.99037 0.001974 -0.005283 0.001973
11.43940 7.54053 4.68946 0.000665 -0.003334 0.002989
10.67890 8.68525 4.90640 0.002175 -0.005820 -0.000558
10.15511 9.01483 6.15857 -0.001619 -0.003508 0.001298
10.23757 8.17826 7.25931 -0.000066 -0.005230 0.006965
9.37180 10.25934 6.03468 0.002246 -0.003018 0.005295
10.14547 9.66972 3.92880 -0.001269 0.002423 -0.001715
8.65625 11.69408 4.15272 -0.000512 -0.000080 -0.001697
7.86101 11.57940 3.00851 -0.010718 0.007036 -0.004014
7.06769 12.65029 2.59495 0.000406 0.009196 0.003804
7.07304 0.36827 3.33955 0.001596 -0.000339 0.002908
7.91232 0.49566 4.45219 -0.000058 -0.000889 -0.002023
8.70471 12.90589 4.85402 -0.001768 0.000456 0.002499
5.61904 1.72562 1.94635 0.004115 -0.001277 -0.001680
4.43172 2.45421 2.05919 0.001125 0.001377 0.003367
3.78247 2.86523 0.89818 -0.002469 -0.000196 -0.003580
4.29822 2.54343 13.10970 -0.004092 0.001175 -0.002983
5.48207 1.81123 13.02107 -0.007102 -0.000712 -0.001963
6.16211 1.40917 0.69914 0.003197 -0.003708 0.005692
12.13062 6.87943 10.96498 0.006543 -0.004299 0.003334
3.40689 8.49303 1.83898 -0.000451 0.003824 0.004942
6.21414 2.15319 8.84497 -0.001758 -0.008413 0.000268
8.45690 7.44766 12.35141 0.005959 0.006753 0.000938
13.45408 13.01127 4.39350 0.001269 0.004339 0.000500
12.34521 1.05559 10.90176 0.011847 0.008791 -0.004894
6.75443 5.63246 4.90016 0.005903 -0.000139 -0.004903
3.77719 9.66467 9.47203 -0.002410 0.002316 -0.003354
12.11214 5.04186 7.33848 -0.002751 0.007693 0.005102
9.35107 10.57620 4.67293 0.004596 0.002556 -0.001147
3.81023 11.10882 6.71347 0.005793 0.002677 0.005116
12.24593 4.86470 12.12497 0.009434 0.000773 0.006416
12.60639 8.97389 10.07359 0.007936 0.000930 0.006627
3.10273 6.24817 2.45596 -0.002925 -0.008833 -0.003156
3.32991 10.49088 0.60482 0.000125 -0.000382 -0.006219
12.31799 11.47117 12.63913 0.007701 0.007321 0.001519
7.79618 1.05112 10.19031 -0.002626 -0.002292 0.003080
4.82314 3.82941 7.99048 0.007211 0.006946 0.001102
9.81025 5.74733 13.27257 0.001395 -0.002310 0.001221
6.54770 8.43112 11.38103 0.008728 0.003559 -0.001993
10.97415 2.78089 2.60898 0.007699 -0.004085 -0.009001
11.99600 11.29292 5.04399 0.000554 -0.000023 0.004007
1.51348 1.25733 4.57937 -0.001968 -0.004032 0.005625
10.40964 13.32231 10.30393 -0.008279 -0.000583 -0.001275
2.27649 3.69309 11.00341 0.018714 -0.003439 0.002042
1.22801 1.00141 10.84432 0.003634 -0.014489 0.002761
4.74670 4.42534 5.11530 -0.006946 -0.003251 -0.003797
8.22012 7.44168 4.89450 -0.001703 0.001791 -0.003376
2.04179 8.09347 9.14694 0.000554 -0.007285 -0.004886
5.94526 10.60257 9.37831 -0.006791 -0.000806 0.000779
6.24686 1.44105 3.14596 0.004687 0.002519 0.003166
10.59721 5.67104 9.01747 -0.003204 -0.009948 -0.004357
13.11040 4.90976 5.21096 -0.004260 0.000821 -0.007945
8.80931 10.87256 6.93868 0.002402 -0.000181 0.001594
10.29087 9.69314 2.72147 -0.000459 -0.002954 -0.000677
1.35932 9.90658 11.91641 0.001601 -0.001262 -0.004656
1.04796 5.26750 0.48361 -0.001343 -0.002259 0.001707
5.24658 10.35612 2.40594 0.005720 -0.001582 0.002582
5.41873 11.62019 4.53713 -0.002774 0.003630 0.002763
2.23472 9.23137 6.19300 -0.000909 0.008604 -0.000395
2.07744 7.95521 4.06497 0.001137 0.000805 -0.000803
6.52566 11.57424 6.70442 -0.008196 0.010458 0.002590
7.54604 0.08963 7.72293 0.005384 0.007404 0.001058
3.63488 1.73135 8.50677 0.008119 -0.000101 -0.000298
2.60802 13.16035 7.49504 0.008252 0.000293 -0.002608
5.41891 6.20616 9.68538 0.003080 -0.003621 -0.001211
8.97148 3.29970 11.86339 0.002482 -0.001001 0.005061
10.33510 7.69692 0.77447 0.001974 0.005853 0.001528
12.08422 9.43083 0.84987 -0.002732 0.000529 -0.001523
10.21789 11.48310 11.03059 0.003019 -0.009383 -0.003351
8.47484 9.73860 10.91909 0.005692 -0.000490 -0.005963
1.24292 11.83420 0.10229 -0.006140 0.003443 0.003734
1.80808 12.52644 2.41931 0.002936 -0.000905 0.007373
11.14198 13.07234 3.24610 0.005632 0.001306 0.002985
10.57891 12.28026 0.97708 0.010478 0.003838 -0.004496
1.48836 1.81927 7.61241 -0.013634 -0.008848 -0.002099
10.98788 12.22627 7.70440 -0.012989 -0.001638 0.000245
9.86792 1.11503 11.93081 0.002390 0.002200 -0.004610
9.21034 1.89665 0.69596 0.012541 -0.001565 -0.004271
13.33120 2.68499 1.65066 -0.010479 -0.006735 -0.006459
0.47575 1.85568 12.89897 -0.001065 -0.002544 -0.006783
9.00085 4.07156 1.17854 -0.007528 0.005163 0.014097
7.08580 5.24820 2.23221 0.000762 -0.001225 -0.004755
8.53964 4.14394 6.12517 0.004109 -0.000669 -0.006065
10.44198 2.91278 5.06319 -0.007720 0.006767 -0.002030
7.28381 9.10542 7.22694 -0.001448 -0.002268 -0.003226
3.17019 6.14866 7.15504 -0.002483 -0.001564 -0.000093
1.13110 10.13663 9.27257 0.002643 -0.004539 0.004665
13.49977 12.12502 9.92381 0.006162 0.003215 0.004065
3.58974 0.32447 11.53339 -0.002383 -0.002500 0.001221
4.76437 11.68212 11.01992 0.004724 -0.005474 0.006943
13.31279 3.36853 11.21409 0.009799 -0.004434 -0.011049
11.58464 3.42926 9.42726 -0.014444 0.000105 0.005924
1.17546 5.01010 6.91415 -0.007081 -0.001652 -0.007221
2.91637 4.38959 8.55730 0.011101 -0.000430 -0.009258
11.86994 7.29168 3.71895 0.001333 0.000815 0.000123
9.78401 8.41976 8.22102 0.004903 -0.000154 0.000706
7.83812 10.63907 2.45811 -0.004022 0.003272 0.000487
6.41148 12.53486 1.73339 0.006867 -0.002066 0.002545
7.89777 1.43376 5.00364 0.005989 -0.005148 -0.001595
9.33577 13.00038 5.73555 -0.001222 0.001162 0.002612
4.05083 2.70271 3.05074 0.002416 0.005698 0.003481
2.86477 3.44943 0.98142 -0.003887 0.003355 0.003395
5.89468 1.53396 12.05059 -0.008179 -0.000540 0.002054
7.09895 0.86007 0.61590 0.004308 -0.004398 -0.000309
11.34934 6.62473 10.35201 -0.003260 -0.002116 0.003543
3.77287 2.86730 12.21324 -0.005417 -0.000153 -0.001205
-----------------------------------------------------------------------------------
total drift: -0.020239 -0.021062 0.064101
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6171939608 eV
energy without entropy= -1428.6657782683 energy(sigma->0) = -1428.63338873
d Force = 0.3480789E-03[ 0.250E-03, 0.446E-03] d Energy = 0.3901690E-03-0.421E-04
d Force =-0.9940540E+00[-0.994E+00,-0.994E+00] d Ewald =-0.9940553E+00 0.127E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000390 1 .order -0.000348 -0.000446 -0.000250
(g-gl).g = 0.142E-02 g.g = 0.178E-02 gl.gl = 0.213E-02
g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.580E-04
gamma = 0.66599
trial = 0.24511
opt step = 0.35446 (harmonic = 0.55856) maximal distance =0.00133229
next E = -1428.617254 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 8.6 %
volume of typ 2: 0.7 %
volume of typ 3: 1.7 %
volume of typ 4: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.697 1.453 0.093 2.243
2 0.700 1.506 0.037 2.243
3 0.699 1.497 0.037 2.233
4 0.696 1.442 0.092 2.230
5 0.698 1.491 0.033 2.222
6 0.699 1.507 0.038 2.244
7 0.699 1.506 0.037 2.243
8 0.696 1.489 0.033 2.218
9 0.697 1.443 0.091 2.231
10 0.698 1.441 0.090 2.230
11 0.682 1.490 0.047 2.219
12 0.696 1.494 0.033 2.223
13 0.692 1.510 0.032 2.233
14 0.689 1.455 0.057 2.200
15 0.695 1.510 0.032 2.238
16 0.696 1.499 0.033 2.228
17 0.688 1.459 0.055 2.201
18 0.696 1.504 0.032 2.232
19 0.695 1.494 0.032 2.222
20 0.683 1.488 0.046 2.218
21 0.697 1.502 0.033 2.232
22 0.699 1.513 0.033 2.245
23 0.698 1.445 0.091 2.233
24 0.700 1.506 0.038 2.243
25 0.700 1.511 0.038 2.249
26 0.698 1.451 0.092 2.240
27 0.696 1.492 0.033 2.221
28 0.700 1.508 0.038 2.246
29 0.701 1.511 0.038 2.250
30 0.697 1.492 0.033 2.221
31 0.698 1.448 0.091 2.237
32 0.696 1.443 0.090 2.230
33 0.682 1.480 0.046 2.208
34 0.697 1.502 0.033 2.231
35 0.697 1.509 0.033 2.238
36 0.689 1.453 0.054 2.196
37 0.698 1.506 0.032 2.236
38 0.694 1.496 0.032 2.222
39 0.689 1.450 0.055 2.194
40 0.694 1.499 0.031 2.224
41 0.694 1.488 0.032 2.215
42 0.681 1.484 0.046 2.212
43 0.699 1.500 0.033 2.232
44 0.698 1.512 0.033 2.242
45 0.700 1.455 0.092 2.247
46 0.701 1.520 0.039 2.260
47 0.697 1.497 0.037 2.231
48 0.695 1.433 0.090 2.218
49 0.694 1.490 0.033 2.217
50 0.698 1.493 0.037 2.228
51 0.703 1.519 0.039 2.261
52 0.697 1.496 0.033 2.226
53 0.696 1.459 0.093 2.247
54 0.657 1.364 0.059 2.079
55 0.680 1.471 0.045 2.196
56 0.695 1.496 0.032 2.222
57 0.693 1.506 0.032 2.231
58 0.686 1.450 0.054 2.190
59 0.695 1.500 0.032 2.227
60 0.694 1.493 0.032 2.219
61 0.686 1.446 0.055 2.188
62 0.693 1.504 0.031 2.228
63 0.697 1.487 0.033 2.216
64 0.680 1.482 0.046 2.208
65 0.696 1.492 0.033 2.221
66 0.694 1.504 0.032 2.229
67 0.696 1.432 0.090 2.217
68 0.697 1.492 0.036 2.226
69 0.700 1.508 0.038 2.246
70 0.700 1.452 0.092 2.244
71 0.697 1.494 0.033 2.224
72 0.702 1.511 0.038 2.251
73 0.698 1.505 0.037 2.240
74 0.695 1.483 0.032 2.210
75 0.695 1.436 0.089 2.220
76 0.697 1.443 0.091 2.231
77 0.681 1.477 0.045 2.203
78 0.696 1.502 0.033 2.231
79 0.694 1.509 0.033 2.236
80 0.685 1.443 0.053 2.181
81 0.695 1.501 0.032 2.227
82 0.695 1.490 0.032 2.217
83 0.703 1.435 0.076 2.214
84 0.674 1.493 0.031 2.198
85 0.696 1.477 0.031 2.204
86 0.683 1.483 0.047 2.212
87 0.702 1.480 0.033 2.215
88 0.704 1.502 0.031 2.237
89 0.700 1.444 0.090 2.233
90 0.700 1.518 0.038 2.256
91 0.697 1.505 0.037 2.239
92 0.698 1.435 0.090 2.223
93 0.695 1.487 0.033 2.214
94 0.701 1.501 0.037 2.239
95 0.703 1.513 0.038 2.254
96 0.697 1.496 0.033 2.226
97 0.698 1.450 0.091 2.239
98 0.699 1.443 0.092 2.233
99 0.682 1.492 0.047 2.221
100 0.695 1.493 0.033 2.220
101 0.691 1.505 0.032 2.228
102 0.687 1.454 0.057 2.198
103 0.697 1.510 0.032 2.239
104 0.696 1.500 0.033 2.230
105 0.688 1.452 0.055 2.195
106 0.697 1.502 0.032 2.230
107 0.696 1.487 0.033 2.216
108 0.696 1.498 0.033 2.226
109 0.695 1.491 0.033 2.220
110 0.693 1.508 0.032 2.234
111 0.973 2.267 0.027 3.267
112 0.967 2.230 0.032 3.228
113 0.966 2.235 0.032 3.234
114 0.965 2.225 0.031 3.222
115 0.966 2.231 0.032 3.229
116 0.960 2.217 0.030 3.207
117 0.965 2.233 0.032 3.229
118 0.964 2.219 0.031 3.213
119 0.966 2.227 0.031 3.224
120 0.966 2.243 0.033 3.242
121 1.244 2.932 0.022 4.198
122 1.277 2.879 0.023 4.180
123 1.276 2.877 0.023 4.176
124 1.279 2.871 0.024 4.174
125 1.278 2.875 0.024 4.177
126 1.248 2.912 0.021 4.181
127 1.281 2.869 0.025 4.175
128 1.278 2.882 0.024 4.184
129 1.280 2.877 0.024 4.181
130 1.279 2.874 0.024 4.176
131 1.245 2.922 0.021 4.188
132 1.276 2.887 0.023 4.186
133 1.280 2.869 0.024 4.173
134 1.277 2.885 0.023 4.185
135 1.278 2.867 0.022 4.167
136 1.250 2.902 0.019 4.171
137 1.281 2.870 0.025 4.176
138 1.276 2.886 0.023 4.185
139 1.276 2.879 0.023 4.178
140 1.281 2.875 0.024 4.180
141 1.247 2.926 0.022 4.195
142 1.273 2.889 0.023 4.185
143 1.281 2.870 0.024 4.175
144 1.276 2.879 0.023 4.178
145 1.280 2.880 0.024 4.184
146 0.162 0.002 0.000 0.165
147 0.162 0.002 0.000 0.164
148 0.165 0.002 0.000 0.167
149 0.164 0.002 0.000 0.166
150 0.164 0.002 0.000 0.166
151 0.165 0.002 0.000 0.167
152 0.164 0.002 0.000 0.166
153 0.164 0.002 0.000 0.166
154 0.165 0.002 0.000 0.168
155 0.165 0.002 0.000 0.167
156 0.163 0.002 0.000 0.165
157 0.161 0.002 0.000 0.164
158 0.165 0.002 0.000 0.167
159 0.165 0.002 0.000 0.167
160 0.161 0.002 0.000 0.164
161 0.163 0.002 0.000 0.166
162 0.163 0.002 0.000 0.165
163 0.163 0.002 0.000 0.166
164 0.165 0.002 0.000 0.168
165 0.164 0.002 0.000 0.166
166 0.163 0.002 0.000 0.165
167 0.161 0.002 0.000 0.163
168 0.162 0.002 0.000 0.165
169 0.165 0.002 0.000 0.167
170 0.163 0.002 0.000 0.166
171 0.164 0.002 0.000 0.166
172 0.164 0.002 0.000 0.166
173 0.164 0.002 0.000 0.166
174 0.165 0.002 0.000 0.167
175 0.164 0.002 0.000 0.166
176 0.162 0.002 0.000 0.164
177 0.164 0.002 0.000 0.166
178 0.163 0.002 0.000 0.166
179 0.167 0.002 0.000 0.169
180 0.163 0.002 0.000 0.166
181 0.164 0.002 0.000 0.166
182 0.159 0.002 0.000 0.161
183 0.163 0.002 0.000 0.166
184 0.164 0.002 0.000 0.166
185 0.162 0.002 0.000 0.164
186 0.162 0.002 0.000 0.164
187 0.162 0.002 0.000 0.164
188 0.164 0.002 0.000 0.166
189 0.164 0.002 0.000 0.166
190 0.164 0.002 0.000 0.166
191 0.165 0.002 0.000 0.168
192 0.162 0.002 0.000 0.164
193 0.165 0.002 0.000 0.168
194 0.166 0.002 0.000 0.169
195 0.165 0.002 0.000 0.168
196 0.152 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.35 257.74 6.08 390.17
total amount of memory used by VASP MPI-rank0 226971. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25574. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 82310. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6064.008
User time (sec): 4596.783
System time (sec): 1467.225
Elapsed time (sec): 6111.036
Maximum memory used (kb): 601004.
Average memory used (kb): N/A
Minor page faults: 972550
Major page faults: 0
Voluntary context switches: 102733