Stage_1/0.005_+e4 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 1.22 111 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 1.39 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 2 1.39 7 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 1.39 16 1.40 112 1.42
12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.40
13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.40
14 0.284 0.777 0.408- 121 1.38 13 1.39 15 1.40
15 0.215 0.700 0.398- 150 1.09 16 1.39 14 1.40
16 0.209 0.648 0.310- 151 1.09 15 1.39 11 1.40
17 0.331 0.911 0.521- 121 1.39 22 1.39 18 1.39
18 0.435 0.918 0.523- 152 1.09 17 1.39 19 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 1.40 113 1.42
21 0.314 0.070 0.599- 154 1.09 22 1.39 20 1.40
22 0.272 0.987 0.557- 155 1.09 21 1.39 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 1.22 113 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 1.39 126 1.40
37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39
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 39 1.40 41 1.40
41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.40
42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43
43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40
44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40
45 0.932 0.914 0.393- 132 1.22 115 1.40 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 1.40 46 1.40 48 1.51
48 0.050 0.040 0.377- 133 1.22 115 1.43 47 1.51
49 0.045 0.087 0.567- 166 1.09 47 1.40 50 1.40
50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52
51 0.902 0.015 0.651- 50 1.39 52 1.39 53 1.47
52 0.875 0.957 0.570- 167 1.09 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- 56 1.41 60 1.41 116 1.43
56 0.785 0.110 0.937- 168 1.09 57 1.40 55 1.41
57 0.758 0.143 0.031- 169 1.09 56 1.40 58 1.40
58 0.830 0.178 0.097- 131 1.39 59 1.40 57 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 61 1.40 63 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 1.40 117 1.44
65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40
66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40
67 0.402 0.399 0.401- 137 1.21 117 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 1.40 68 1.40 70 1.48
70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48
71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.40
72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.49
73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 68 1.40 73 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 1.49
77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43
78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40
79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40
80 0.129 0.979 0.790- 81 1.40 136 1.40 79 1.40
81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.40
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 1.45 84 1.52
84 0.007 0.228 0.758- 182 1.11 85 1.50 83 1.52 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 1.42 87 1.45
87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45
88 0.138 0.311 0.650- 185 1.09 87 1.35 83 1.45
89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.46
90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.46
91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.48
92 0.913 0.406 0.445- 143 1.22 119 1.43 91 1.48
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 1.48
95 0.751 0.669 0.457- 96 1.38 94 1.40 97 1.47
96 0.756 0.607 0.539- 187 1.09 95 1.38 90 1.39
97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.47
98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.48
99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.41
100 0.581 0.860 0.223- 188 1.09 101 1.39 99 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.41
102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.41
103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40
105 0.414 0.128 0.144- 141 1.38 106 1.40 110 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 1.09 109 1.40 107 1.40
109 0.406 0.135 0.966- 194 1.09 110 1.39 108 1.40
110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40
111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.39
112 0.252 0.630 0.136- 10 1.42 9 1.42 11 1.42
113 0.459 0.160 0.656- 26 1.41 23 1.42 20 1.42
114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43
115 0.994 0.966 0.326- 45 1.40 48 1.43 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 76 1.43 77 1.43
119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.43
120 0.691 0.785 0.346- 97 1.40 99 1.41 98 1.42
121 0.281 0.824 0.499- 14 1.38 17 1.39
122 0.904 0.362 0.899- 1 1.22
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 1.22
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 1.22
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 1.21
138 0.607 0.553 0.362- 70 1.22
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 1.09
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 1.09
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 1.08
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 1.11
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 base centered orthorhombic cell.
ALAT = 19.0028758280
B/A-ratio = 1.0050125316
C/A-ratio = 0.7088789787
Lattice vectors:
A1 = ( 0.0000000000, -0.0336768500, -13.4707392100)
A2 = ( 0.0000000000, 13.4707392100, 0.0336768500)
A3 = ( 13.4707392100, 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
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 2444.3960
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
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)
0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.074235440 -0.000185589 0.000000000 1.000000000 0.000000000
0.000000000 -0.000185589 0.074235440 0.000000000 0.000000000 1.000000000
Length of vectors
0.074234976 0.074235672 0.074235672
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 = 2682 max aug-charges IRDMAX= 2020
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 8.64, 8.64, 8.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.28, 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. 21.97 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= -0.415E-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. = 12.41 83.73
Fermi-wavevector in a.u.,A,eV,Ry = 1.074945 2.031352 15.721631 1.155507
Thomas-Fermi vector in A = 2.210788
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 : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
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):
12.60088589 6.02138731 11.88216831
0.29685293 6.72040688 12.48174959
0.38449342 7.99339743 11.90694708
12.77468524 8.10715821 10.87677608
1.30759630 8.93717364 12.34712557
2.11928903 8.52313242 13.39416158
2.04546924 7.20674409 0.47894954
1.13761794 6.25389624 0.02881672
2.89767374 7.17666091 1.69471275
3.01492494 9.32007411 0.76713076
3.65981085 9.07403392 3.13267622
4.59311701 10.09910815 3.27668429
4.67749152 10.81395868 4.47618628
3.82322546 10.48175719 5.52407483
2.89482737 9.44119377 5.38778606
2.81315846 8.73809287 4.19663319
4.46542814 12.28756128 7.04717750
5.85352585 12.38972010 7.07823961
6.43538028 0.05031139 7.62001786
5.62536951 1.05918947 8.14886320
4.23256162 0.96384263 8.07318822
3.65800510 13.31110619 7.53533677
7.18153504 2.08674529 9.84685492
7.29914617 3.45740381 10.42279788
6.33814094 4.26939189 9.81641615
5.65280981 3.47061115 8.77395079
6.13258393 5.60041434 10.17380088
7.00671569 6.08551716 11.14056945
7.98763687 5.28098691 11.72198000
8.15870852 3.93625297 11.40749143
8.84091552 6.13674148 12.57810220
7.19903326 7.47927740 11.62930887
9.26140814 8.59467818 12.57617408
10.26621362 8.50374590 0.07762867
11.25680692 9.47633641 0.10879777
11.22548813 10.56258273 12.67343128
10.18868695 10.66524462 11.74703120
9.20802657 9.68002627 11.69230053
12.58082379 11.97396630 0.45452498
0.44958781 12.10737714 0.82977661
0.76811421 12.50803628 2.13501745
13.20824354 12.80880814 3.02812618
11.87398190 12.78236433 2.59853072
11.55496759 12.35120969 1.32521103
12.55744235 12.33140549 5.32139460
12.61066067 13.04886404 6.60343000
0.19311652 0.49879209 6.50675811
0.67483783 0.54837215 5.08165672
0.61227419 1.19252479 7.64245353
13.31585144 0.98884948 8.79168105
12.15272140 0.22412608 8.76555897
11.78704674 12.90971614 7.70831462
11.45874287 0.33231526 10.06101366
0.04728229 1.51872322 10.20690898
11.92442120 1.50474996 12.22157620
10.57499327 1.51856711 12.61972504
10.21070569 1.93192562 0.42016594
11.18267650 2.39857838 1.30865081
12.52741689 2.36566466 0.93312023
12.89972441 1.92709151 13.14636781
9.78822518 3.39258861 3.07210325
8.84048297 4.03492478 2.27123765
7.77335162 4.71765437 2.86486877
7.64395628 4.76307996 4.25163795
8.58806974 4.10430501 5.04911095
9.64904658 3.41781496 4.46798212
5.40973005 5.39163595 5.41943736
5.13503919 6.53489822 6.37056228
6.24481095 7.38837241 6.36297473
7.18741353 6.89738443 5.33242245
6.39233279 8.47005323 7.23345328
5.32319928 8.67990957 8.09378733
4.16913950 7.89481170 8.05274931
4.04282411 6.78969268 7.20223334
3.16714577 8.52188512 8.96369748
5.12582224 9.78162817 9.07210721
3.06287215 10.81503804 10.04407382
1.69902392 10.96843444 9.77298765
1.02967596 12.13845127 10.12744897
1.73322788 13.21976546 10.67034047
3.06319989 13.02414932 11.05700075
3.72087964 11.82657360 10.77072001
1.49179452 3.67147950 10.06557362
0.09225988 3.09344360 10.21499192
12.56743428 3.61725653 9.22782788
12.96617691 4.32818940 8.15132751
0.90449615 4.55203886 7.87535991
1.85986751 4.21056257 8.76823501
11.07764137 5.89155466 7.94375984
10.87064582 7.01484480 7.03108349
11.51626211 6.72610273 5.81832477
12.30418909 5.48262482 6.00325012
11.39230599 7.54901751 4.70565127
10.63389462 8.69621198 4.92358406
10.11100982 9.03162148 6.17620192
10.18844192 8.19839954 7.27569124
9.33510683 10.27946637 6.05450649
10.10095850 9.67705568 3.94719695
8.61652978 11.70615793 4.17532381
7.82207825 11.59080618 3.02979011
7.02691830 12.66015989 2.62175400
7.02994086 0.37763133 3.33925730
7.86964464 0.50651647 4.45163435
8.66391849 12.91843402 4.88193436
5.58261541 1.73453581 1.94806605
4.39382833 2.46224830 2.05500628
3.75254759 2.87057528 0.89045685
4.27862872 2.58282032 13.10464415
5.46324647 1.85068237 13.02234913
6.13492636 1.41636680 0.70388202
12.06147627 6.91216378 10.96839179
3.39801916 8.49546011 1.85705360
6.18641381 2.17113907 8.83843809
8.40241440 7.47342729 12.38024312
13.38888359 13.02648142 4.42730800
12.28272993 1.08061209 10.90586209
6.71999410 5.64392320 4.91059807
3.76799355 9.69061731 9.50542463
12.04685702 5.05517102 7.34853156
9.31070095 10.58935961 4.69262815
3.78386477 11.11239952 6.74592049
12.17561277 4.90027726 12.12524756
12.53088425 9.01199566 10.09545569
3.09913349 6.24649798 2.45583443
3.32302701 10.49288640 0.63127127
12.25522672 11.50699452 12.66903664
7.76501148 1.07288350 10.18434533
4.79669611 3.84506963 7.98586177
9.75992814 5.77705471 13.29439090
6.48500864 8.44800090 11.42264510
10.93588030 2.77619048 2.62263495
11.94757579 11.29756110 5.07782845
1.50288781 1.28415789 4.58037544
10.35003853 13.33947513 10.34451128
2.25370680 3.74740966 11.03620681
1.23347504 1.03912980 10.84316497
4.71059721 4.44179865 5.12949944
8.18199552 7.45495480 4.89215711
2.02789451 8.12241721 9.17359067
5.93928610 10.62131174 9.41506491
6.20105422 1.44869239 3.15066229
10.52359634 5.68801043 9.02181265
13.05650334 4.91877888 5.22550065
8.77913830 10.89959748 6.96095008
10.24216606 9.69269852 2.73943355
1.34974274 9.94399109 11.94250056
1.04211053 5.26845299 0.47968820
5.22888808 10.36823887 2.43734135
5.38473604 11.63616568 4.57343475
2.21678485 9.22565119 6.21284937
2.07313424 7.94644866 4.07881358
6.49694722 11.58305260 6.72996313
7.51922465 0.10740077 7.70641844
3.60865882 1.74721171 8.50084359
2.58066562 13.16795213 7.52782058
5.36955425 6.21739237 9.70462139
8.93786281 3.32930575 11.86595706
10.28897997 7.69577345 0.79685185
12.03259770 9.43336680 0.87167727
10.14413599 11.51307166 11.07055184
8.40450182 9.76810410 10.96254890
1.24668768 11.84691544 0.13232821
1.81023633 12.54227394 2.45404114
11.07642362 13.07567387 3.28226568
10.51539185 12.28024478 1.00810454
1.47576205 1.85494007 7.61313851
10.92412802 12.24175164 7.73785218
9.80840960 1.14501747 11.94171267
9.16330169 1.89355835 0.71673076
13.28605214 2.68625415 1.65009069
0.48647258 1.88927352 12.89055685
8.97141384 4.07055677 1.19335090
7.05622079 5.25129548 2.24183814
8.49854213 4.15492838 6.13693821
10.39785143 2.91470512 5.07917306
7.26621197 9.12103240 7.24328934
3.14809734 6.17151364 7.18276505
1.12422762 10.16626592 9.31335148
13.43120731 12.16039600 9.96734245
3.59162587 0.35685228 11.54093610
4.76069165 11.70908142 11.06231194
13.22925169 3.39478327 11.22498560
11.51042457 3.45049776 9.43031502
1.17891882 5.02779913 6.93571727
2.91257211 4.42626100 8.59057244
11.82789379 7.29772362 3.73709693
9.73711787 8.44606779 8.23772265
7.80178067 10.65091178 2.47407665
6.37133675 12.54332761 1.75938634
7.85469280 1.44370227 5.00813581
9.29478136 13.01544308 5.76350674
4.00477479 2.71133746 3.04441428
2.83211152 3.45140506 0.96871443
5.88195921 1.57131403 12.05380085
7.07144246 0.86544146 0.62540084
11.27683198 6.65864116 10.35863787
3.76067651 2.90722147 12.20605265
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44251
maximum and minimum number of plane-waves per node : 44251 44251
maximum number of plane-waves: 44251
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 21
IXMIN= -21 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 226634. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25703. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 81844. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX =140 NGY =140 NGZ =140)
gives a total of 79507 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 2566
Maximum index for augmentation-charges 456 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.132
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) : 0.3935213E+04 (-0.2897300E+05)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -20324.62037975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.19490698
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.01578279
eigenvalues EBANDS = -2527.12030087
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3935.21255399 eV
energy without entropy = 3935.19677120 energy(sigma->0) = 3935.20729306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4990423E+04 (-0.4796487E+04)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -20324.62037975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.19490698
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03443549
eigenvalues EBANDS = -7517.56166862
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1055.21016105 eV
energy without entropy = -1055.24459655 energy(sigma->0) = -1055.22163955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4714237E+03 (-0.4664497E+03)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -20324.62037975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.19490698
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06374994
eigenvalues EBANDS = -7989.01472876
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1526.63390674 eV
energy without entropy = -1526.69765669 energy(sigma->0) = -1526.65515672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1185461E+02 (-0.1180497E+02)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -20324.62037975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.19490698
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06404626
eigenvalues EBANDS = -8000.86963157
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.48851323 eV
energy without entropy = -1538.55255950 energy(sigma->0) = -1538.50986199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4009256E+00 (-0.4004797E+00)
number of electron 692.0000042 magnetization
augmentation part 33.0512651 magnetization
Broyden mixing:
rms(total) = 0.62691E+01 rms(broyden)= 0.62621E+01
rms(prec ) = 0.72518E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -20324.62037975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.19490698
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06405200
eigenvalues EBANDS = -8001.27056293
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.88943886 eV
energy without entropy = -1538.95349086 energy(sigma->0) = -1538.91078953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.9059880E+02 (-0.1732607E+02)
number of electron 692.0000048 magnetization
augmentation part 29.8527986 magnetization
Broyden mixing:
rms(total) = 0.34129E+01 rms(broyden)= 0.34113E+01
rms(prec ) = 0.37866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
1.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -21273.04170929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2515.29203014
PAW double counting = 36232.78608632 -36367.18522895
entropy T*S EENTRO = 0.05696841
eigenvalues EBANDS = -7004.91422101
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.29063823 eV
energy without entropy = -1448.34760665 energy(sigma->0) = -1448.30962770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1796294E+02 (-0.4834594E+01)
number of electron 692.0000043 magnetization
augmentation part 29.9680778 magnetization
Broyden mixing:
rms(total) = 0.15948E+01 rms(broyden)= 0.15944E+01
rms(prec ) = 0.17142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
0.9731 2.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -21806.10234450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2545.61878614
PAW double counting = 50534.76991947 -50672.68251757
entropy T*S EENTRO = 0.05511442
eigenvalues EBANDS = -6480.70209643
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.32770233 eV
energy without entropy = -1430.38281674 energy(sigma->0) = -1430.34607380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1801591E+01 (-0.1058147E+01)
number of electron 692.0000041 magnetization
augmentation part 29.6144624 magnetization
Broyden mixing:
rms(total) = 0.58353E+00 rms(broyden)= 0.58322E+00
rms(prec ) = 0.63041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
2.3680 0.9587 1.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22083.31088716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.53135112
PAW double counting = 61465.07166540 -61605.25026777
entropy T*S EENTRO = 0.05139540
eigenvalues EBANDS = -6217.33480413
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.52611101 eV
energy without entropy = -1428.57750640 energy(sigma->0) = -1428.54324281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.5207507E-01 (-0.1355962E+00)
number of electron 692.0000042 magnetization
augmentation part 29.4086500 magnetization
Broyden mixing:
rms(total) = 0.20002E+00 rms(broyden)= 0.19972E+00
rms(prec ) = 0.23661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.3685 1.6860 0.9205 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22126.80734525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.93748251
PAW double counting = 65213.30845564 -65352.88754665
entropy T*S EENTRO = 0.05612575
eigenvalues EBANDS = -6177.79664408
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47403594 eV
energy without entropy = -1428.53016169 energy(sigma->0) = -1428.49274452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.3892582E-02 (-0.3399274E-01)
number of electron 692.0000042 magnetization
augmentation part 29.4952094 magnetization
Broyden mixing:
rms(total) = 0.73736E-01 rms(broyden)= 0.73604E-01
rms(prec ) = 0.10113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
2.3118 1.7539 0.8884 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22122.90695757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.57466669
PAW double counting = 65774.03088177 -65913.00212326
entropy T*S EENTRO = 0.05091508
eigenvalues EBANDS = -6181.93296221
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47014336 eV
energy without entropy = -1428.52105844 energy(sigma->0) = -1428.48711505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.6636248E-02 (-0.8672918E-02)
number of electron 692.0000042 magnetization
augmentation part 29.5242557 magnetization
Broyden mixing:
rms(total) = 0.40365E-01 rms(broyden)= 0.40287E-01
rms(prec ) = 0.63481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.2645 1.8266 1.2157 0.9068 0.9068 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22126.01770789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.58937558
PAW double counting = 65778.59456540 -65917.46641546
entropy T*S EENTRO = 0.05215712
eigenvalues EBANDS = -6178.94419049
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47677960 eV
energy without entropy = -1428.52893672 energy(sigma->0) = -1428.49416531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1005694E-02 (-0.1250362E-02)
number of electron 692.0000042 magnetization
augmentation part 29.5111033 magnetization
Broyden mixing:
rms(total) = 0.23092E-01 rms(broyden)= 0.23074E-01
rms(prec ) = 0.40292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
2.2972 2.2972 1.2572 1.2572 0.9434 0.9434 0.6868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22132.45365827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.85454697
PAW double counting = 65754.73655519 -65893.60153920
entropy T*S EENTRO = 0.05058802
eigenvalues EBANDS = -6172.77971416
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47778530 eV
energy without entropy = -1428.52837332 energy(sigma->0) = -1428.49464797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.1014278E-02 (-0.6095547E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5088510 magnetization
Broyden mixing:
rms(total) = 0.11027E-01 rms(broyden)= 0.11015E-01
rms(prec ) = 0.20671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
2.5374 2.5374 1.5320 0.9688 0.9688 1.0906 1.0906 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22139.51365503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.10614668
PAW double counting = 65745.71850348 -65884.52852258
entropy T*S EENTRO = 0.05013775
eigenvalues EBANDS = -6166.02481746
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47677102 eV
energy without entropy = -1428.52690877 energy(sigma->0) = -1428.49348360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1705048E-02 (-0.3389906E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5076900 magnetization
Broyden mixing:
rms(total) = 0.66886E-02 rms(broyden)= 0.66784E-02
rms(prec ) = 0.10778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
2.9844 2.5370 1.6139 1.2183 1.2183 0.9593 0.9593 0.9766 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22143.64890513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.25195699
PAW double counting = 65717.38866219 -65856.19333382
entropy T*S EENTRO = 0.04921408
eigenvalues EBANDS = -6162.03809643
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47506597 eV
energy without entropy = -1428.52428005 energy(sigma->0) = -1428.49147067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.5322947E-03 (-0.1467682E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5075212 magnetization
Broyden mixing:
rms(total) = 0.41935E-02 rms(broyden)= 0.41862E-02
rms(prec ) = 0.64660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
3.4043 2.4194 1.7900 1.3418 1.0347 1.0347 1.0508 0.9657 0.9657 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22144.64575246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.27680278
PAW double counting = 65694.55072982 -65833.35696524
entropy T*S EENTRO = 0.04871303
eigenvalues EBANDS = -6161.06349776
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47453368 eV
energy without entropy = -1428.52324671 energy(sigma->0) = -1428.49077135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1747142E-03 (-0.2535702E-04)
number of electron 692.0000042 magnetization
augmentation part 29.5067599 magnetization
Broyden mixing:
rms(total) = 0.25499E-02 rms(broyden)= 0.25477E-02
rms(prec ) = 0.42412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
3.7530 2.3518 2.1349 1.4416 1.1276 1.1276 0.9758 0.9758 0.9759 0.9759
0.6656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22145.18500878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.29349609
PAW double counting = 65693.72110625 -65832.52840139
entropy T*S EENTRO = 0.04841973
eigenvalues EBANDS = -6160.53940699
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47435896 eV
energy without entropy = -1428.52277869 energy(sigma->0) = -1428.49049887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.9031546E-04 (-0.3877476E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5067211 magnetization
Broyden mixing:
rms(total) = 0.12297E-02 rms(broyden)= 0.12281E-02
rms(prec ) = 0.25482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
4.1244 2.4989 2.4989 1.5016 1.5016 0.6668 0.9828 0.9828 0.9510 0.9510
1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22145.17884728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.28457210
PAW double counting = 65691.63431334 -65830.44245784
entropy T*S EENTRO = 0.04798822
eigenvalues EBANDS = -6160.53527334
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47426865 eV
energy without entropy = -1428.52225687 energy(sigma->0) = -1428.49026472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.3944431E-04 (-0.4391100E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5068165 magnetization
Broyden mixing:
rms(total) = 0.80973E-03 rms(broyden)= 0.80821E-03
rms(prec ) = 0.16756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
4.5198 2.7653 2.4608 1.7316 1.4342 1.1214 1.1214 0.9626 0.9626 0.6673
0.9697 0.9697 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22145.09307259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.27462487
PAW double counting = 65692.22102234 -65831.02900757
entropy T*S EENTRO = 0.04759007
eigenvalues EBANDS = -6160.61082248
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47422920 eV
energy without entropy = -1428.52181928 energy(sigma->0) = -1428.49009256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1771309E-04 (-0.4662822E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5070194 magnetization
Broyden mixing:
rms(total) = 0.60568E-03 rms(broyden)= 0.60396E-03
rms(prec ) = 0.11693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
4.6750 2.9634 2.4722 1.7986 1.3904 1.2016 1.2016 0.6671 0.9811 0.9811
0.9989 0.9989 0.9867 0.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22144.96600998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.26669771
PAW double counting = 65693.65706080 -65832.46447499
entropy T*S EENTRO = 0.04721945
eigenvalues EBANDS = -6160.73014062
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47421149 eV
energy without entropy = -1428.52143094 energy(sigma->0) = -1428.48995131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.7904731E-05 (-0.2078095E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5070194 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6735.79709550
-Hartree energ DENC = -22144.96300974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.26698633
PAW double counting = 65695.20774658 -65834.01536979
entropy T*S EENTRO = 0.04697834
eigenvalues EBANDS = -6160.73297145
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47420359 eV
energy without entropy = -1428.52118192 energy(sigma->0) = -1428.48986303
--------------------------------------------------------------------------------------------------------
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 -57.1217 2 -55.2065 3 -55.2270 4 -57.1483 5 -55.0682
6 -55.2753 7 -55.2923 8 -55.1749 9 -57.2240 10 -57.2380
11 -55.3538 12 -54.4316 13 -54.3157 14 -55.8613 15 -54.3680
16 -54.4835 17 -55.6748 18 -54.2556 19 -54.3543 20 -55.4027
21 -54.4077 22 -54.2444 23 -57.4086 24 -55.5164 25 -55.5137
26 -57.4537 27 -55.4159 28 -55.5220 29 -55.4852 30 -55.3335
31 -57.3787 32 -57.4322 33 -55.2956 34 -54.0974 35 -54.0473
36 -55.4009 37 -53.8509 38 -54.1168 39 -55.5544 40 -54.1251
41 -54.2935 42 -55.2403 43 -54.2546 44 -54.1115 45 -57.2907
46 -55.3220 47 -55.4011 48 -57.2890 49 -55.2685 50 -55.4684
51 -55.2437 52 -55.1890 53 -56.9288 54 -57.4757 55 -55.3572
56 -54.1927 57 -54.2790 58 -55.6830 59 -54.1652 60 -54.2598
61 -55.9655 62 -54.3728 63 -54.5520 64 -55.3988 65 -54.6589
66 -54.4991 67 -57.2089 68 -55.3874 69 -55.3895 70 -57.2771
71 -55.2286 72 -55.3332 73 -55.3798 74 -55.3097 75 -57.3205
76 -57.1651 77 -55.3092 78 -54.1681 79 -54.2184 80 -55.7450
81 -54.1346 82 -54.1866 83 -56.4246 84 -55.0019 85 -54.9975
86 -56.0123 87 -55.1618 88 -54.5999 89 -57.8528 90 -55.5835
91 -55.5896 92 -57.6979 93 -55.3986 94 -55.4295 95 -55.4075
96 -55.3881 97 -57.3308 98 -57.2824 99 -55.4368 100 -54.5359
101 -54.4258 102 -55.8569 103 -54.3062 104 -54.5110 105 -55.4564
106 -53.7830 107 -53.8429 108 -53.6446 109 -53.9758 110 -54.0400
111 -70.2573 112 -70.5990 113 -70.8933 114 -70.8480 115 -70.6716
116 -70.5372 117 -70.5845 118 -70.6828 119 -71.1686 120 -70.7880
121 -77.2456 122 -75.8130 123 -75.7994 124 -75.9326 125 -75.9710
126 -76.8252 127 -76.0790 128 -76.1737 129 -76.1203 130 -76.1342
131 -77.2755 132 -76.0626 133 -75.9301 134 -75.5137 135 -75.7320
136 -77.1813 137 -75.8289 138 -76.0134 139 -76.0062 140 -75.8631
141 -77.1333 142 -76.6838 143 -76.4195 144 -76.0424 145 -75.9807
146 -37.9428 147 -38.0994 148 -37.6150 149 -37.6197 150 -37.7452
151 -37.7536 152 -37.4624 153 -37.4929 154 -37.7267 155 -37.6366
156 -38.3930 157 -38.1978 158 -37.2782 159 -37.3925 160 -36.9471
161 -37.2612 162 -37.3073 163 -37.4039 164 -37.5504 165 -37.4165
166 -38.2708 167 -38.0971 168 -37.2263 169 -37.7009 170 -37.3874
171 -37.4180 172 -37.6088 173 -37.7186 174 -38.0194 175 -37.8612
176 -38.1620 177 -38.2514 178 -37.2483 179 -37.6630 180 -37.3538
181 -37.1910 182 -37.8353 183 -38.0908 184 -38.1804 185 -37.7283
186 -38.3126 187 -38.3489 188 -37.6791 189 -37.7323 190 -37.5770
191 -37.7990 192 -36.8731 193 -37.0332 194 -37.3251 195 -37.5676
196 -39.8398 197 -36.8148
E-fermi : -0.3708 XC(G=0): -7.3714 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9731 2.00000
2 -22.6566 2.00000
3 -22.6218 2.00000
4 -22.6142 2.00000
5 -22.5782 2.00000
6 -22.5684 2.00000
7 -22.5620 2.00000
8 -22.5102 2.00000
9 -22.4330 2.00000
10 -22.4188 2.00000
11 -22.3949 2.00000
12 -22.3836 2.00000
13 -22.3245 2.00000
14 -22.2406 2.00000
15 -22.2230 2.00000
16 -22.0983 2.00000
17 -22.0749 2.00000
18 -21.9503 2.00000
19 -21.9170 2.00000
20 -21.8944 2.00000
21 -21.8553 2.00000
22 -21.8358 2.00000
23 -21.7771 2.00000
24 -21.7424 2.00000
25 -21.4677 2.00000
26 -20.2683 2.00000
27 -19.9242 2.00000
28 -19.8651 2.00000
29 -19.8604 2.00000
30 -19.7441 2.00000
31 -19.7111 2.00000
32 -19.7039 2.00000
33 -19.6646 2.00000
34 -19.6172 2.00000
35 -19.3768 2.00000
36 -18.1561 2.00000
37 -18.0698 2.00000
38 -17.9397 2.00000
39 -17.8985 2.00000
40 -17.7357 2.00000
41 -17.2700 2.00000
42 -17.1069 2.00000
43 -17.0887 2.00000
44 -16.9547 2.00000
45 -16.8790 2.00000
46 -16.8176 2.00000
47 -16.7371 2.00000
48 -16.6612 2.00000
49 -16.5648 2.00000
50 -16.3901 2.00000
51 -16.0015 2.00000
52 -15.9302 2.00000
53 -15.8339 2.00000
54 -15.7246 2.00000
55 -15.6071 2.00000
56 -15.3323 2.00000
57 -15.2759 2.00000
58 -15.2050 2.00000
59 -15.0328 2.00000
60 -14.9753 2.00000
61 -14.9597 2.00000
62 -14.7633 2.00000
63 -14.7309 2.00000
64 -14.6984 2.00000
65 -14.3964 2.00000
66 -14.3278 2.00000
67 -14.2657 2.00000
68 -14.1945 2.00000
69 -14.1759 2.00000
70 -14.1499 2.00000
71 -14.0599 2.00000
72 -13.9941 2.00000
73 -13.9572 2.00000
74 -13.9418 2.00000
75 -13.8968 2.00000
76 -13.8404 2.00000
77 -13.6968 2.00000
78 -13.6384 2.00000
79 -13.4714 2.00000
80 -13.3623 2.00000
81 -13.0193 2.00000
82 -12.8991 2.00000
83 -12.8806 2.00000
84 -12.7350 2.00000
85 -12.6333 2.00000
86 -12.5254 2.00000
87 -12.5126 2.00000
88 -12.4789 2.00000
89 -12.4271 2.00000
90 -12.2704 2.00000
91 -12.1556 2.00000
92 -11.9888 2.00000
93 -11.9274 2.00000
94 -11.7104 2.00000
95 -11.6702 2.00000
96 -11.5893 2.00000
97 -11.4450 2.00000
98 -11.4272 2.00000
99 -11.3069 2.00000
100 -11.1840 2.00000
101 -11.1446 2.00000
102 -11.0490 2.00000
103 -11.0199 2.00000
104 -10.9704 2.00000
105 -10.9598 2.00000
106 -10.8767 2.00000
107 -10.8088 2.00000
108 -10.6692 2.00000
109 -10.6297 2.00000
110 -10.5485 2.00000
111 -10.5240 2.00000
112 -10.5018 2.00000
113 -10.3994 2.00000
114 -10.3530 2.00000
115 -10.3197 2.00000
116 -10.2489 2.00000
117 -10.2406 2.00000
118 -10.1803 2.00000
119 -10.1598 2.00000
120 -10.0875 2.00000
121 -10.0326 2.00000
122 -9.9775 2.00000
123 -9.8945 2.00000
124 -9.7789 2.00000
125 -9.6846 2.00000
126 -9.5530 2.00000
127 -9.4524 2.00000
128 -9.3953 2.00000
129 -9.3037 2.00000
130 -9.1899 2.00000
131 -9.1506 2.00000
132 -9.0908 2.00000
133 -9.0703 2.00000
134 -9.0183 2.00000
135 -8.9246 2.00000
136 -8.8382 2.00000
137 -8.7891 2.00000
138 -8.7761 2.00000
139 -8.7558 2.00000
140 -8.6868 2.00000
141 -8.6776 2.00000
142 -8.4481 2.00000
143 -8.3796 2.00000
144 -8.3326 2.00000
145 -8.2573 2.00000
146 -8.1228 2.00000
147 -8.0847 2.00000
148 -8.0489 2.00000
149 -7.9934 2.00000
150 -7.8789 2.00000
151 -7.8409 2.00000
152 -7.8205 2.00000
153 -7.7720 2.00000
154 -7.7561 2.00000
155 -7.6845 2.00000
156 -7.6470 2.00000
157 -7.5969 2.00000
158 -7.5500 2.00000
159 -7.5043 2.00000
160 -7.3991 2.00000
161 -7.3714 2.00000
162 -7.3248 2.00000
163 -7.2742 2.00000
164 -7.1950 2.00000
165 -7.1732 2.00000
166 -7.1375 2.00000
167 -7.1162 2.00000
168 -7.1040 2.00000
169 -7.0951 2.00000
170 -7.0790 2.00000
171 -7.0304 2.00000
172 -7.0085 2.00000
173 -6.9950 2.00000
174 -6.9757 2.00000
175 -6.9379 2.00000
176 -6.9119 2.00000
177 -6.8864 2.00000
178 -6.8622 2.00000
179 -6.8283 2.00000
180 -6.7971 2.00000
181 -6.7878 2.00000
182 -6.7723 2.00000
183 -6.7222 2.00000
184 -6.7157 2.00000
185 -6.6691 2.00000
186 -6.6651 2.00000
187 -6.6402 2.00000
188 -6.6173 2.00000
189 -6.5657 2.00000
190 -6.5527 2.00000
191 -6.5018 2.00000
192 -6.4600 2.00000
193 -6.4381 2.00000
194 -6.4160 2.00000
195 -6.3741 2.00000
196 -6.3610 2.00000
197 -6.3532 2.00000
198 -6.3346 2.00000
199 -6.3149 2.00000
200 -6.2679 2.00000
201 -6.2498 2.00000
202 -6.2038 2.00000
203 -6.1716 2.00000
204 -6.1567 2.00000
205 -6.1206 2.00000
206 -6.1017 2.00000
207 -6.0846 2.00000
208 -6.0762 2.00000
209 -6.0244 2.00000
210 -5.9996 2.00000
211 -5.9811 2.00000
212 -5.9687 2.00000
213 -5.9264 2.00000
214 -5.9189 2.00000
215 -5.8908 2.00000
216 -5.8833 2.00000
217 -5.8661 2.00000
218 -5.8425 2.00000
219 -5.8248 2.00000
220 -5.8004 2.00000
221 -5.7743 2.00000
222 -5.7483 2.00000
223 -5.7263 2.00000
224 -5.6859 2.00000
225 -5.6667 2.00000
226 -5.6562 2.00000
227 -5.6175 2.00000
228 -5.5920 2.00000
229 -5.5517 2.00000
230 -5.5273 2.00000
231 -5.5065 2.00000
232 -5.4942 2.00000
233 -5.4921 2.00000
234 -5.4340 2.00000
235 -5.4243 2.00000
236 -5.3782 2.00000
237 -5.3553 2.00000
238 -5.3294 2.00000
239 -5.3025 2.00000
240 -5.2844 2.00000
241 -5.2635 2.00000
242 -5.2296 2.00000
243 -5.2146 2.00000
244 -5.1839 2.00000
245 -5.1661 2.00000
246 -5.1519 2.00000
247 -5.0934 2.00000
248 -5.0819 2.00000
249 -5.0674 2.00000
250 -5.0575 2.00000
251 -5.0291 2.00000
252 -4.9856 2.00000
253 -4.9521 2.00000
254 -4.9384 2.00000
255 -4.9095 2.00000
256 -4.8898 2.00000
257 -4.8286 2.00000
258 -4.8191 2.00000
259 -4.7949 2.00000
260 -4.7601 2.00000
261 -4.7477 2.00000
262 -4.7077 2.00000
263 -4.6659 2.00000
264 -4.6193 2.00000
265 -4.6030 2.00000
266 -4.5350 2.00000
267 -4.4619 2.00000
268 -4.3737 2.00000
269 -4.3245 2.00000
270 -4.2905 2.00000
271 -4.2639 2.00000
272 -4.1252 2.00000
273 -4.1195 2.00000
274 -4.0864 2.00000
275 -4.0595 2.00000
276 -3.9712 2.00000
277 -3.9685 2.00000
278 -3.8409 2.00000
279 -3.7872 2.00000
280 -3.6872 2.00000
281 -3.5798 2.00000
282 -3.5392 2.00000
283 -3.4347 2.00000
284 -3.4133 2.00000
285 -3.4048 2.00000
286 -3.3887 2.00000
287 -3.2559 2.00000
288 -3.1115 2.00000
289 -3.0420 2.00000
290 -2.9658 2.00000
291 -2.9214 2.00000
292 -2.8827 2.00000
293 -2.8450 2.00000
294 -2.8380 2.00000
295 -2.8244 2.00000
296 -2.7884 2.00000
297 -2.7556 2.00000
298 -2.7307 2.00000
299 -2.7203 2.00000
300 -2.6528 2.00000
301 -2.6090 2.00000
302 -2.6061 2.00000
303 -2.5734 2.00000
304 -2.5398 2.00000
305 -2.4898 2.00000
306 -2.4704 2.00000
307 -2.4500 2.00000
308 -2.3672 2.00000
309 -2.3551 2.00000
310 -2.3484 2.00000
311 -2.3290 2.00000
312 -2.3030 2.00000
313 -2.2783 2.00000
314 -2.2695 2.00000
315 -2.2125 2.00000
316 -2.1985 2.00000
317 -2.1679 2.00000
318 -2.0542 2.00000
319 -1.9676 2.00000
320 -1.9126 2.00000
321 -1.8726 2.00000
322 -1.8347 2.00000
323 -1.8270 2.00000
324 -1.7937 2.00000
325 -1.7792 2.00000
326 -1.7659 2.00000
327 -1.7505 2.00000
328 -1.7184 2.00000
329 -1.6557 2.00000
330 -1.6217 2.00000
331 -1.6148 2.00000
332 -1.5336 2.00000
333 -1.5258 2.00000
334 -1.4871 2.00000
335 -1.4762 2.00000
336 -1.4426 2.00000
337 -1.4251 2.00000
338 -1.3885 2.00000
339 -1.3789 2.00000
340 -1.2911 2.00000
341 -1.1839 2.00000
342 -0.8883 2.00155
343 -0.7118 2.03664
344 -0.6288 2.06971
345 -0.5278 1.97230
346 -0.5108 1.91980
347 0.4966 -0.00000
348 0.6309 -0.00000
349 0.8175 -0.00000
350 0.8830 -0.00000
351 1.0502 -0.00000
352 1.1838 -0.00000
353 1.6292 -0.00000
354 1.6436 -0.00000
355 1.7901 -0.00000
356 1.8123 -0.00000
357 1.8625 -0.00000
358 1.9447 -0.00000
359 1.9578 -0.00000
360 2.1401 -0.00000
361 2.2131 -0.00000
362 2.7116 -0.00000
363 2.9376 -0.00000
364 3.0369 -0.00000
365 3.0489 -0.00000
366 3.0931 -0.00000
367 3.1854 -0.00000
368 3.2028 -0.00000
369 3.2462 -0.00000
370 3.3322 -0.00000
371 3.3473 -0.00000
372 3.3783 -0.00000
373 3.4094 -0.00000
374 3.4987 -0.00000
375 3.5639 -0.00000
376 3.5742 -0.00000
377 3.6115 -0.00000
378 3.6379 -0.00000
379 3.7145 -0.00000
380 3.8037 -0.00000
381 3.8431 -0.00000
382 4.0081 -0.00000
383 4.1016 -0.00000
384 4.2004 -0.00000
385 4.4295 -0.00000
386 4.5905 -0.00000
387 4.6259 -0.00000
388 4.6562 -0.00000
389 4.6712 -0.00000
390 4.6919 -0.00000
391 4.7498 -0.00000
392 4.7835 -0.00000
393 4.8184 -0.00000
394 4.8481 -0.00000
395 4.8922 -0.00000
396 4.9685 0.00000
397 4.9825 0.00000
398 5.0100 0.00000
399 5.0323 0.00000
400 5.0601 0.00000
401 5.0754 0.00000
402 5.1223 0.00000
403 5.1312 0.00000
404 5.1625 0.00000
405 5.2547 0.00000
406 5.2777 0.00000
407 5.4038 0.00000
408 5.4520 0.00000
409 5.5021 0.00000
410 5.5626 0.00000
411 5.6386 0.00000
412 5.6998 0.00000
413 5.7372 0.00000
414 5.8314 0.00000
415 5.9080 0.00000
416 5.9796 0.00000
417 6.0197 0.00000
418 6.1164 0.00000
419 6.1838 0.00000
420 6.2064 0.00000
421 6.2473 0.00000
422 6.3061 0.00000
423 6.3586 0.00000
424 6.3933 0.00000
425 6.4040 0.00000
426 6.4624 0.00000
427 6.5448 0.00000
428 6.5932 0.00000
429 6.6261 0.00000
430 6.7036 0.00000
431 6.7304 0.00000
432 6.7472 0.00000
433 6.7643 0.00000
434 6.8143 0.00000
435 6.8237 0.00000
436 6.8779 0.00000
437 6.9139 0.00000
438 6.9501 0.00000
439 6.9695 0.00000
440 7.0158 0.00000
441 7.0344 0.00000
442 7.0615 0.00000
443 7.1140 0.00000
444 7.1640 0.00000
445 7.1767 0.00000
446 7.2235 0.00000
447 7.2520 0.00000
448 7.2992 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
10.143 13.486 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.486 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.398 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.394
0.004 0.006 8.420 -0.008 0.004 -18.608 0.013 -0.004
0.007 0.009 -0.008 8.398 -0.004 0.013 -18.575 0.011
0.011 0.015 0.004 -0.004 8.394 -0.004 0.011 -18.567
total augmentation occupancy for first ion, spin component: 1
9.159 -4.378 -0.452 -0.036 -0.323 -0.105 -0.004 -0.071
-4.378 2.244 0.286 0.055 0.245 0.067 0.003 0.046
-0.452 0.286 1.890 -0.202 0.246 0.204 -0.039 0.035
-0.036 0.055 -0.202 1.401 0.208 -0.039 0.119 0.027
-0.323 0.245 0.246 0.208 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 0.119 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 900.29908 900.29908 900.29908
Ewald -3816.74153 75.75645 -2995.07817 -208.88438 2259.08983 1115.23751
Hartree 5990.62065 9647.22612 6507.04938 -325.54486 1152.30050 204.38583
E(xc) -2772.45359 -2774.33503 -2772.11673 0.97800 5.87801 4.88056
Local -10808.29048-18449.81341-12205.51951 560.60526 -3341.13935 -1239.92969
n-local -1260.03446 -1258.60298 -1257.72200 -7.90941 0.72680 -5.22765
augment 137.09466 139.35671 140.85578 -0.38087 2.24880 0.25533
Kinetic 11610.20027 11703.14089 11662.23234 -18.43953 -88.09861 -74.79520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3053954 -16.9721672 -19.9998255 0.4242127 -8.9940169 4.8066982
in kB -12.6537052 -11.1243928 -13.1088688 0.2780499 -5.8951208 3.1505463
external PRESSURE = -12.2956556 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.495E+02 -.131E+02 -.770E+02 0.531E+02 0.142E+02 0.793E+02 -.354E+01 -.113E+01 -.226E+01 0.252E-02 0.183E-02 -.892E-03
-.554E+02 0.710E+02 -.959E+02 0.559E+02 -.717E+02 0.964E+02 -.510E+00 0.638E+00 -.567E+00 0.228E-02 0.135E-02 -.805E-03
-.521E+02 -.260E+02 -.188E+02 0.527E+02 0.271E+02 0.186E+02 -.618E+00 -.105E+01 0.209E+00 0.328E-02 0.194E-03 -.122E-02
-.295E+02 -.273E+01 -.416E+01 0.331E+02 0.349E+01 0.689E+01 -.356E+01 -.816E+00 -.266E+01 0.376E-02 -.272E-03 -.864E-03
-.537E+02 -.757E+02 -.499E+01 0.538E+02 0.791E+02 0.330E+01 -.194E+00 -.339E+01 0.163E+01 0.313E-02 0.286E-03 -.199E-02
-.594E+02 -.882E+01 0.135E+01 0.589E+02 0.935E+01 -.248E+01 0.534E+00 -.469E+00 0.112E+01 0.187E-02 0.804E-03 -.110E-03
-.394E+02 0.110E+03 -.437E+02 0.389E+02 -.111E+03 0.435E+02 0.473E+00 0.108E+01 0.305E+00 0.110E-02 0.202E-02 0.662E-03
-.362E+02 0.149E+03 -.125E+03 0.359E+02 -.152E+03 0.126E+03 0.293E+00 0.295E+01 -.115E+01 0.124E-02 0.231E-02 -.488E-03
-.943E+01 0.683E+02 0.269E+02 0.687E+01 -.690E+02 -.304E+02 0.253E+01 0.755E+00 0.351E+01 0.749E-03 0.269E-02 0.272E-02
-.433E+02 0.227E+02 0.230E+02 0.403E+02 -.247E+02 -.259E+02 0.289E+01 0.192E+01 0.288E+01 0.131E-02 0.174E-03 0.142E-02
-.333E+02 0.232E+02 0.861E+01 0.346E+02 -.207E+02 -.310E+01 -.130E+01 -.252E+01 -.555E+01 0.387E-03 0.680E-03 0.347E-02
-.967E+02 -.439E+02 0.116E+03 0.982E+02 0.446E+02 -.117E+03 -.153E+01 -.690E+00 0.131E+01 -.301E-02 -.249E-02 0.340E-02
-.606E+02 -.901E+02 0.927E+02 0.626E+02 0.915E+02 -.934E+02 -.195E+01 -.147E+01 0.567E+00 -.284E-02 -.305E-02 0.345E-02
0.365E+02 -.367E+01 0.100E+03 -.366E+02 0.452E+00 -.107E+03 0.877E-01 0.323E+01 0.672E+01 0.250E-03 -.957E-03 0.220E-02
0.147E+03 0.608E+02 -.457E+01 -.148E+03 -.614E+02 0.558E+01 0.135E+01 0.623E+00 -.106E+01 0.327E-02 0.107E-02 0.814E-03
0.129E+03 0.995E+02 0.393E+01 -.130E+03 -.100E+03 -.384E+01 0.147E+01 0.916E+00 0.278E-01 0.320E-02 0.136E-02 0.121E-02
-.126E+02 -.723E+02 0.708E+02 0.162E+02 0.789E+02 -.691E+02 -.363E+01 -.653E+01 -.172E+01 -.165E-02 -.414E-02 0.664E-03
-.103E+03 0.919E+01 0.626E+02 0.105E+03 -.108E+02 -.629E+02 -.195E+01 0.165E+01 0.290E+00 -.444E-02 -.241E-02 0.126E-02
-.139E+03 -.173E+02 0.235E+02 0.141E+03 0.169E+02 -.238E+02 -.226E+01 0.419E+00 0.336E+00 -.472E-02 -.230E-02 0.103E-02
-.265E+02 -.251E+01 0.368E+02 0.240E+02 -.286E+01 -.399E+02 0.255E+01 0.535E+01 0.315E+01 -.263E-02 -.368E-02 -.476E-03
0.626E+02 -.835E+02 0.132E+02 -.641E+02 0.843E+02 -.125E+02 0.144E+01 -.850E+00 -.731E+00 0.462E-03 -.362E-02 0.198E-03
0.913E+02 -.599E+02 0.643E+02 -.933E+02 0.600E+02 -.643E+02 0.202E+01 -.582E-01 0.562E-01 0.129E-02 -.409E-02 0.938E-03
-.340E+02 -.175E+02 -.260E+02 0.349E+02 0.211E+02 0.284E+02 -.903E+00 -.354E+01 -.233E+01 -.269E-02 -.304E-02 -.249E-02
-.432E+02 0.296E+02 -.468E+02 0.442E+02 -.296E+02 0.478E+02 -.948E+00 -.477E-01 -.915E+00 -.138E-02 -.114E-02 -.197E-02
0.355E+02 -.469E+02 -.108E+02 -.360E+02 0.480E+02 0.111E+02 0.465E+00 -.108E+01 -.353E+00 -.198E-02 -.522E-03 -.220E-02
-.299E+02 -.312E+02 -.234E+02 0.315E+02 0.342E+02 0.264E+02 -.156E+01 -.295E+01 -.297E+01 -.161E-02 -.237E-02 -.136E-02
0.106E+03 -.639E+02 -.300E+01 -.108E+03 0.657E+02 0.175E+01 0.231E+01 -.180E+01 0.127E+01 -.223E-02 0.144E-02 -.219E-02
0.990E+02 -.193E+02 -.288E+02 -.999E+02 0.193E+02 0.280E+02 0.887E+00 0.892E-02 0.742E+00 -.153E-02 0.963E-03 -.145E-02
0.286E+02 0.532E+02 -.661E+02 -.281E+02 -.545E+02 0.660E+02 -.388E+00 0.123E+01 0.130E+00 -.496E-03 0.499E-03 -.128E-02
-.468E+02 0.830E+02 -.772E+02 0.493E+02 -.852E+02 0.789E+02 -.248E+01 0.214E+01 -.168E+01 -.436E-03 0.166E-03 -.164E-02
0.836E+02 0.267E+02 -.407E+02 -.857E+02 -.297E+02 0.381E+02 0.204E+01 0.296E+01 0.249E+01 -.171E-03 0.164E-03 -.116E-02
0.648E+02 0.191E+02 -.499E+02 -.660E+02 -.229E+02 0.481E+02 0.124E+01 0.374E+01 0.173E+01 -.240E-02 0.724E-03 -.141E-02
0.789E+02 -.548E+02 -.599E+02 -.747E+02 0.602E+02 0.608E+02 -.418E+01 -.553E+01 -.848E+00 -.106E-02 -.155E-02 -.114E-02
0.264E+02 0.601E+02 -.142E+03 -.260E+02 -.614E+02 0.145E+03 -.418E+00 0.132E+01 -.251E+01 0.969E-03 -.189E-02 -.331E-03
-.404E+02 0.556E+02 -.126E+03 0.415E+02 -.561E+02 0.128E+03 -.108E+01 0.426E+00 -.145E+01 0.250E-02 -.217E-02 -.840E-03
0.705E+02 0.120E+02 -.292E+01 -.759E+02 -.167E+02 0.265E+01 0.538E+01 0.471E+01 0.226E+00 0.200E-02 -.176E-02 -.226E-02
0.117E+03 -.860E+02 0.768E+02 -.117E+03 0.886E+02 -.790E+02 0.635E+00 -.262E+01 0.216E+01 0.315E-03 -.504E-03 -.281E-02
0.135E+03 -.809E+02 0.654E+02 -.136E+03 0.819E+02 -.675E+02 0.108E+01 -.943E+00 0.204E+01 -.161E-02 -.447E-03 -.253E-02
-.418E+02 -.810E+01 -.549E+02 0.435E+02 0.103E+02 0.613E+02 -.170E+01 -.223E+01 -.637E+01 0.288E-02 -.176E-02 -.179E-02
-.163E+03 0.339E+01 0.215E+01 0.165E+03 -.403E+01 -.327E+01 -.203E+01 0.646E+00 0.116E+01 0.501E-02 -.290E-02 -.229E-02
-.189E+03 -.175E+02 -.242E+02 0.191E+03 0.171E+02 0.243E+02 -.218E+01 0.379E+00 -.131E+00 0.490E-02 -.325E-02 0.860E-03
-.772E+02 -.293E+02 0.199E+02 0.765E+02 0.283E+02 -.264E+02 0.717E+00 0.101E+01 0.650E+01 0.297E-02 -.197E-02 0.220E-02
0.802E+02 -.499E+02 -.392E+02 -.816E+02 0.504E+02 0.398E+02 0.141E+01 -.500E+00 -.669E+00 0.516E-03 -.118E-02 0.121E-02
0.129E+03 -.923E+01 -.149E+02 -.131E+03 0.948E+01 0.146E+02 0.214E+01 -.242E+00 0.318E+00 0.381E-03 -.126E-02 -.219E-03
-.294E+02 -.802E+01 -.366E+02 0.291E+02 0.995E+01 0.405E+02 0.270E+00 -.196E+01 -.387E+01 0.313E-02 -.149E-02 0.286E-02
0.483E+02 0.300E+02 0.869E+01 -.492E+02 -.303E+02 -.772E+01 0.829E+00 0.293E+00 -.966E+00 0.300E-02 -.184E-02 0.231E-02
-.515E+02 -.614E+02 0.578E+02 0.521E+02 0.624E+02 -.573E+02 -.620E+00 -.978E+00 -.494E+00 0.399E-02 -.208E-02 0.250E-02
-.395E+02 -.474E+02 0.124E+02 0.387E+02 0.480E+02 -.829E+01 0.785E+00 -.662E+00 -.410E+01 0.410E-02 -.189E-02 0.312E-02
-.101E+03 -.790E+02 0.999E+02 0.104E+03 0.808E+02 -.100E+03 -.242E+01 -.187E+01 0.730E-01 0.458E-02 -.179E-02 0.193E-02
-.190E+02 -.180E+02 0.918E+02 0.198E+02 0.180E+02 -.924E+02 -.782E+00 0.754E-01 0.582E+00 0.413E-02 -.180E-02 0.151E-02
0.114E+03 0.450E+02 0.802E+02 -.115E+03 -.457E+02 -.806E+02 0.894E+00 0.685E+00 0.331E+00 0.263E-02 -.167E-02 0.660E-03
0.138E+03 0.827E+02 0.260E+02 -.140E+03 -.849E+02 -.256E+02 0.257E+01 0.228E+01 -.221E+00 0.179E-02 -.160E-02 0.146E-02
0.735E+02 0.287E+02 0.625E+02 -.722E+02 -.299E+02 -.661E+02 -.124E+01 0.115E+01 0.360E+01 0.133E-02 -.951E-03 -.118E-02
-.177E+02 -.444E+02 0.135E+02 0.166E+02 0.478E+02 -.180E+02 0.101E+01 -.340E+01 0.450E+01 0.491E-02 -.187E-02 -.213E-03
0.374E+02 -.159E+02 -.693E+02 -.391E+02 0.177E+02 0.750E+02 0.170E+01 -.175E+01 -.572E+01 0.195E-02 0.560E-03 -.319E-02
0.161E+03 0.213E+02 0.438E+01 -.163E+03 -.220E+02 -.586E+01 0.241E+01 0.734E+00 0.153E+01 -.328E-03 0.870E-03 -.248E-02
0.156E+03 0.154E+02 -.280E+02 -.158E+03 -.160E+02 0.277E+02 0.154E+01 0.615E+00 0.236E+00 -.431E-03 0.122E-02 -.146E-02
-.152E+02 -.383E+02 -.258E+02 0.169E+02 0.365E+02 0.186E+02 -.176E+01 0.179E+01 0.725E+01 0.413E-03 0.163E-02 -.115E-02
-.151E+03 -.866E+02 -.124E+03 0.153E+03 0.873E+02 0.125E+03 -.170E+01 -.723E+00 -.883E+00 0.158E-02 0.213E-02 -.138E-02
-.144E+03 -.394E+02 -.995E+02 0.146E+03 0.391E+02 0.998E+02 -.230E+01 0.274E+00 -.334E+00 0.251E-02 0.120E-02 -.284E-02
0.204E+01 -.258E+02 -.160E+02 -.799E+01 0.292E+02 0.184E+02 0.600E+01 -.346E+01 -.241E+01 -.653E-03 0.149E-02 0.520E-03
0.372E+02 -.377E+02 0.104E+03 -.377E+02 0.383E+02 -.107E+03 0.420E+00 -.522E+00 0.265E+01 -.602E-03 0.168E-02 0.618E-04
0.968E+02 -.620E+02 0.127E+03 -.976E+02 0.629E+02 -.128E+03 0.884E+00 -.928E+00 0.112E+01 -.209E-02 0.250E-02 0.118E-02
0.316E+02 0.401E+02 0.480E+02 -.280E+02 -.439E+02 -.511E+02 -.365E+01 0.392E+01 0.303E+01 -.338E-02 0.285E-02 0.205E-02
-.173E+02 0.503E+02 -.115E+03 0.173E+02 -.502E+02 0.116E+03 0.540E-01 -.221E+00 -.922E+00 -.233E-02 0.146E-02 0.145E-02
-.755E+02 0.534E+02 -.949E+02 0.764E+02 -.542E+02 0.960E+02 -.992E+00 0.801E+00 -.114E+01 -.939E-03 0.111E-02 0.101E-02
0.566E+02 -.230E+01 0.402E+02 -.583E+02 0.494E+01 -.374E+02 0.167E+01 -.268E+01 -.280E+01 -.307E-02 0.324E-02 0.102E-02
0.827E+02 0.513E+02 0.438E+02 -.838E+02 -.518E+02 -.434E+02 0.109E+01 0.564E+00 -.385E+00 -.257E-02 0.363E-02 -.439E-03
-.302E+02 -.230E+02 0.197E+02 0.304E+02 0.239E+02 -.190E+02 -.149E+00 -.955E+00 -.675E+00 -.426E-02 0.304E-02 -.237E-03
0.403E+02 -.937E+01 0.201E+02 -.428E+02 0.111E+02 -.170E+02 0.245E+01 -.174E+01 -.309E+01 -.482E-02 0.281E-02 0.117E-02
-.116E+03 -.435E+02 -.404E+01 0.119E+03 0.455E+02 0.394E+01 -.266E+01 -.213E+01 0.436E-01 -.461E-02 0.255E-02 -.986E-03
-.795E+02 0.186E+02 -.188E+02 0.806E+02 -.183E+02 0.185E+02 -.106E+01 -.270E+00 0.346E+00 -.340E-02 0.324E-02 -.167E-02
0.579E+02 0.926E+02 0.388E+00 -.584E+02 -.934E+02 -.115E+01 0.545E+00 0.768E+00 0.727E+00 -.163E-02 0.368E-02 -.142E-02
0.138E+03 0.956E+02 0.383E+02 -.141E+03 -.973E+02 -.384E+02 0.240E+01 0.179E+01 0.211E+00 -.108E-02 0.356E-02 -.121E-02
-.795E+01 0.746E+02 0.286E+01 0.104E+02 -.768E+02 -.555E+01 -.250E+01 0.224E+01 0.269E+01 0.257E-03 0.377E-02 -.108E-02
-.529E+02 0.451E+02 -.421E+02 0.541E+02 -.479E+02 0.391E+02 -.119E+01 0.286E+01 0.292E+01 -.384E-02 0.269E-02 -.207E-02
-.194E+02 0.937E+00 -.748E+02 0.164E+02 0.441E+01 0.769E+02 0.301E+01 -.532E+01 -.210E+01 0.513E-03 0.117E-03 -.232E-02
0.770E+02 0.651E+02 0.533E+02 -.788E+02 -.667E+02 -.547E+02 0.178E+01 0.165E+01 0.148E+01 0.435E-02 -.496E-03 -.135E-02
0.708E+02 0.623E+02 0.145E+02 -.729E+02 -.631E+02 -.149E+02 0.211E+01 0.814E+00 0.345E+00 0.540E-02 -.165E-02 -.131E-02
-.748E+02 0.338E+02 -.642E+02 0.780E+02 -.404E+02 0.628E+02 -.328E+01 0.656E+01 0.132E+01 0.349E-02 -.306E-02 -.263E-02
-.144E+03 -.654E+02 -.144E+03 0.146E+03 0.666E+02 0.145E+03 -.170E+01 -.120E+01 -.880E+00 -.218E-03 -.306E-02 -.416E-02
-.154E+03 -.236E+02 -.146E+03 0.157E+03 0.236E+02 0.148E+03 -.257E+01 -.123E+00 -.149E+01 -.130E-02 -.185E-02 -.366E-02
-.474E+02 -.545E+02 0.326E+02 0.444E+02 0.544E+02 -.365E+02 0.298E+01 0.133E+00 0.390E+01 0.994E-03 -.215E-03 -.783E-03
0.129E+01 -.708E+02 -.461E+02 -.649E+00 0.720E+02 0.481E+02 -.652E+00 -.121E+01 -.200E+01 0.232E-02 0.110E-04 -.378E-03
0.118E+03 0.250E+01 0.129E+02 -.120E+03 -.365E+01 -.121E+02 0.200E+01 0.109E+01 -.718E+00 0.194E-02 0.749E-03 0.894E-03
-.221E+02 0.838E+01 0.833E+02 0.258E+02 -.118E+02 -.797E+02 -.366E+01 0.349E+01 -.364E+01 0.261E-02 0.114E-02 0.118E-02
-.839E+02 -.705E+02 0.156E+03 0.855E+02 0.711E+02 -.158E+03 -.159E+01 -.597E+00 0.141E+01 0.254E-02 0.177E-02 0.225E-03
-.135E+03 -.558E+02 0.687E+02 0.139E+03 0.557E+02 -.688E+02 -.316E+01 0.172E+00 0.113E+00 0.172E-02 0.860E-03 -.360E-03
0.398E+02 -.227E+02 0.552E+02 -.403E+02 0.271E+02 -.577E+02 0.544E+00 -.442E+01 0.251E+01 0.159E-02 0.109E-02 0.735E-03
0.956E+01 -.268E+02 -.186E+02 -.103E+02 0.284E+02 0.186E+02 0.716E+00 -.153E+01 0.416E-01 0.773E-03 0.755E-03 0.813E-03
-.759E+02 0.783E+01 0.111E+03 0.759E+02 -.697E+01 -.112E+03 -.957E-01 -.851E+00 0.138E+01 0.162E-02 0.103E-02 0.586E-03
-.160E+02 -.252E+02 0.976E+02 0.137E+02 0.291E+02 -.993E+02 0.228E+01 -.398E+01 0.161E+01 0.270E-02 0.138E-02 0.729E-03
-.132E+03 0.536E+02 0.167E+03 0.133E+03 -.542E+02 -.170E+03 -.909E+00 0.659E+00 0.295E+01 0.161E-02 0.322E-03 0.396E-03
-.105E+03 0.538E+02 0.791E+02 0.106E+03 -.545E+02 -.798E+02 -.534E+00 0.758E+00 0.708E+00 -.183E-03 -.482E-03 0.674E-03
-.449E+02 -.335E+01 -.795E+02 0.451E+02 0.307E+01 0.803E+02 -.191E+00 0.301E+00 -.843E+00 -.144E-02 -.478E-04 0.945E-03
0.235E+02 -.374E+02 -.136E+03 -.250E+02 0.382E+02 0.139E+03 0.161E+01 -.939E+00 -.267E+01 -.775E-03 0.512E-03 0.813E-03
-.173E+02 0.203E+02 -.462E+02 0.195E+02 -.239E+02 0.475E+02 -.224E+01 0.358E+01 -.116E+01 -.349E-02 -.184E-03 0.136E-02
-.277E+02 0.695E+02 0.369E+02 0.302E+02 -.725E+02 -.345E+02 -.254E+01 0.305E+01 -.238E+01 -.156E-02 -.964E-03 0.118E-02
0.407E+02 -.345E+02 0.622E+02 -.438E+02 0.395E+02 -.646E+02 0.316E+01 -.488E+01 0.234E+01 -.349E-02 -.222E-02 0.254E-02
0.655E+02 0.830E+02 0.157E+03 -.661E+02 -.847E+02 -.158E+03 0.614E+00 0.164E+01 0.113E+01 -.437E-02 -.289E-02 0.208E-02
0.836E+02 0.466E+02 0.161E+03 -.846E+02 -.473E+02 -.162E+03 0.975E+00 0.891E+00 0.176E+01 -.374E-02 -.344E-02 0.216E-02
0.184E+02 0.148E+02 0.304E+02 -.141E+02 -.204E+02 -.291E+02 -.433E+01 0.550E+01 -.134E+01 -.334E-02 -.168E-02 0.300E-02
-.842E+01 -.111E+03 -.658E+02 0.871E+01 0.113E+03 0.670E+02 -.318E+00 -.191E+01 -.128E+01 -.336E-02 -.158E-02 0.357E-02
-.451E+02 -.953E+02 -.711E+02 0.461E+02 0.959E+02 0.724E+02 -.911E+00 -.727E+00 -.138E+01 -.325E-02 -.158E-02 0.319E-02
0.632E+02 -.460E+01 0.327E+02 -.673E+02 0.653E+01 -.393E+02 0.405E+01 -.193E+01 0.649E+01 -.621E-03 -.109E-02 0.243E-02
0.112E+03 -.484E+02 -.877E+02 -.114E+03 0.494E+02 0.896E+02 0.188E+01 -.999E+00 -.189E+01 -.116E-02 0.104E-02 0.206E-02
0.108E+03 -.737E+02 -.418E+02 -.109E+03 0.744E+02 0.414E+02 0.975E+00 -.691E+00 0.301E+00 -.178E-02 0.190E-02 -.286E-04
0.450E+02 -.433E+02 0.296E+02 -.463E+02 0.441E+02 -.313E+02 0.128E+01 -.844E+00 0.179E+01 -.148E-02 -.389E-03 -.286E-02
-.272E+02 0.447E+02 0.589E+02 0.269E+02 -.445E+02 -.600E+02 0.296E+00 -.213E+00 0.109E+01 -.707E-03 -.177E-02 -.366E-02
-.612E+02 0.709E+02 0.531E+02 0.623E+02 -.714E+02 -.543E+02 -.107E+01 0.464E+00 0.126E+01 -.839E-03 -.130E-02 -.133E-02
0.109E+03 0.487E+01 0.650E+02 -.114E+03 -.466E+01 -.666E+02 0.494E+01 -.203E+00 0.161E+01 0.383E-02 0.480E-03 -.168E-03
-.130E+03 0.358E+02 -.104E+02 0.139E+03 -.370E+02 0.945E+01 -.837E+01 0.123E+01 0.982E+00 0.375E-03 0.202E-02 0.418E-02
-.409E+02 0.394E+02 0.507E+02 0.427E+02 -.411E+02 -.538E+02 -.176E+01 0.169E+01 0.312E+01 -.380E-02 -.451E-02 -.208E-02
0.827E+02 -.719E+02 -.121E+03 -.838E+02 0.744E+02 0.125E+03 0.107E+01 -.257E+01 -.476E+01 -.185E-02 -.723E-03 -.121E-02
-.982E+02 -.146E+02 0.729E+02 0.102E+03 0.136E+02 -.753E+02 -.364E+01 0.102E+01 0.240E+01 0.445E-02 -.270E-02 0.402E-02
0.715E+02 0.199E+01 -.742E+02 -.701E+02 -.345E+01 0.761E+02 -.151E+01 0.143E+01 -.199E+01 0.427E-02 -.594E-03 -.285E-02
0.311E+02 0.617E+02 0.117E+03 -.327E+02 -.634E+02 -.121E+03 0.164E+01 0.169E+01 0.363E+01 -.528E-02 0.431E-02 0.210E-02
-.145E-01 0.216E+02 -.135E+03 0.350E+00 -.221E+02 0.141E+03 -.328E+00 0.507E+00 -.544E+01 -.161E-02 0.286E-02 -.246E-02
0.111E+02 0.886E+02 0.826E+02 -.142E+02 -.954E+02 -.849E+02 0.304E+01 0.675E+01 0.226E+01 0.270E-02 0.160E-02 0.161E-02
0.650E+02 -.274E+02 0.691E+02 -.660E+02 0.279E+02 -.710E+02 0.104E+01 -.477E+00 0.185E+01 -.373E-02 -.172E-02 0.213E-02
0.135E+03 0.937E+01 0.207E+02 -.159E+03 -.246E+02 0.921E+01 0.245E+02 0.152E+02 -.300E+02 0.369E-03 -.328E-02 0.120E-02
0.646E+02 0.174E+03 -.168E+03 -.844E+02 -.224E+03 0.180E+03 0.198E+02 0.498E+02 -.123E+02 0.336E-02 0.396E-02 -.164E-02
0.722E+02 -.188E+03 0.238E+03 -.827E+02 0.229E+03 -.273E+03 0.105E+02 -.415E+02 0.350E+02 0.720E-02 -.538E-04 -.621E-03
-.278E+02 0.286E+03 -.141E+03 0.370E+02 -.329E+03 0.176E+03 -.909E+01 0.436E+02 -.345E+02 0.564E-03 0.692E-02 0.394E-02
-.168E+03 -.277E+03 0.212E+02 0.182E+03 0.331E+03 -.284E+02 -.140E+02 -.534E+02 0.712E+01 0.159E-02 -.381E-02 0.827E-03
-.646E+02 -.232E+02 0.104E+03 0.848E+02 0.355E+02 -.141E+03 -.202E+02 -.122E+02 0.374E+02 0.574E-02 -.263E-02 -.551E-02
-.104E+03 0.247E+03 -.118E+03 0.132E+03 -.294E+03 0.134E+03 -.277E+02 0.474E+02 -.159E+02 -.474E-02 -.287E-02 -.462E-02
0.158E+03 -.629E+02 0.177E+03 -.196E+03 0.795E+02 -.213E+03 0.381E+02 -.166E+02 0.363E+02 -.887E-03 -.165E-02 -.635E-03
-.117E+03 0.823E+02 -.251E+03 0.159E+03 -.100E+03 0.283E+03 -.421E+02 0.176E+02 -.325E+02 0.147E-02 0.594E-03 -.206E-02
0.181E+03 -.202E+03 -.998E+02 -.214E+03 0.246E+03 0.907E+02 0.329E+02 -.441E+02 0.909E+01 -.625E-02 0.242E-02 -.341E-02
-.156E+03 -.258E+02 -.142E+03 0.188E+03 0.179E+02 0.170E+03 -.312E+02 0.786E+01 -.278E+02 0.997E-04 0.245E-02 -.238E-03
-.246E+02 0.216E+03 0.108E+02 -.188E+01 -.262E+03 -.209E+02 0.265E+02 0.461E+02 0.102E+02 0.364E-02 -.179E-02 0.350E-02
-.246E+03 -.249E+03 0.180E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.348E+02 0.226E+02 0.521E-02 -.194E-02 0.510E-02
0.345E+03 0.132E+03 0.744E+01 -.395E+03 -.152E+03 0.238E+01 0.500E+02 0.202E+02 -.980E+01 -.150E-02 -.835E-03 -.316E-02
-.252E+03 -.995E+02 -.263E+03 0.284E+03 0.103E+03 0.304E+03 -.314E+02 -.393E+01 -.409E+02 -.722E-03 0.374E-03 -.300E-02
-.214E+03 -.566E+02 -.192E+03 0.235E+03 0.829E+02 0.217E+03 -.212E+02 -.263E+02 -.247E+02 0.519E-02 -.486E-02 -.365E-02
0.241E+03 0.231E+03 0.157E+03 -.274E+03 -.276E+03 -.170E+03 0.335E+02 0.443E+02 0.131E+02 -.273E-02 0.386E-02 0.275E-02
-.111E+03 -.662E+02 0.196E+03 0.155E+03 0.916E+02 -.216E+03 -.441E+02 -.253E+02 0.201E+02 -.665E-02 0.244E-02 0.182E-02
0.218E+03 0.158E+03 0.171E+02 -.269E+03 -.177E+03 -.795E+01 0.506E+02 0.186E+02 -.911E+01 0.338E-02 0.467E-02 -.106E-02
-.283E+03 -.184E+03 -.187E+03 0.321E+03 0.222E+03 0.202E+03 -.384E+02 -.381E+02 -.158E+02 -.665E-02 0.241E-02 -.405E-02
0.113E+03 -.978E+02 -.971E+02 -.122E+03 0.125E+03 0.130E+03 0.843E+01 -.276E+02 -.333E+02 -.319E-02 -.185E-02 0.510E-02
0.219E+03 0.536E+02 -.135E+03 -.245E+03 -.639E+02 0.181E+03 0.258E+02 0.103E+02 -.454E+02 0.219E-02 0.152E-02 0.105E-02
-.226E+03 0.104E+03 0.314E+03 0.261E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 0.492E-02 0.298E-02 0.945E-03
0.872E+02 -.139E+03 -.272E+03 -.111E+03 0.166E+03 0.313E+03 0.239E+02 -.271E+02 -.410E+02 -.702E-02 -.150E-03 0.216E-02
-.119E+02 0.831E+02 0.274E+03 0.189E+02 -.828E+02 -.330E+03 -.703E+01 -.238E+00 0.559E+02 -.118E-02 -.222E-02 0.227E-02
-.105E+02 -.424E+02 0.208E+01 0.107E+02 0.481E+02 -.438E+01 -.223E+00 -.558E+01 0.227E+01 0.107E-02 -.782E-04 -.819E-03
-.428E+01 0.565E+02 -.477E+02 0.375E+01 -.620E+02 0.502E+02 0.532E+00 0.539E+01 -.245E+01 0.333E-03 0.990E-03 -.213E-03
-.421E+02 -.144E+02 0.543E+02 0.455E+02 0.159E+02 -.589E+02 -.340E+01 -.149E+01 0.457E+01 -.131E-02 -.804E-03 0.959E-03
-.240E+02 -.429E+02 0.187E+02 0.278E+02 0.473E+02 -.183E+02 -.380E+01 -.442E+01 -.468E+00 -.129E-02 -.117E-02 0.111E-02
0.608E+02 0.205E+02 -.199E+02 -.645E+02 -.217E+02 0.242E+02 0.363E+01 0.113E+01 -.437E+01 0.131E-02 0.421E-03 -.888E-05
0.563E+02 0.469E+02 -.261E+01 -.603E+02 -.512E+02 0.205E+01 0.392E+01 0.427E+01 0.585E+00 0.130E-02 0.686E-03 0.218E-03
-.346E+02 0.258E+02 0.195E+02 0.381E+02 -.300E+02 -.212E+02 -.359E+01 0.431E+01 0.180E+01 -.170E-02 -.267E-03 0.402E-03
-.638E+02 -.525E+01 -.116E+01 0.697E+02 0.545E+01 0.169E+01 -.585E+01 -.204E+00 -.526E+00 -.151E-02 -.490E-03 0.280E-03
0.288E+02 -.351E+02 -.111E+02 -.321E+02 0.393E+02 0.133E+02 0.333E+01 -.421E+01 -.225E+01 0.322E-03 -.102E-02 -.930E-04
0.440E+02 0.113E+01 0.175E+02 -.498E+02 -.195E+01 -.175E+02 0.579E+01 0.821E+00 0.204E-01 0.112E-02 -.110E-02 0.435E-03
0.399E+02 -.227E+02 0.237E+01 -.441E+02 0.261E+02 -.494E+01 0.417E+01 -.336E+01 0.255E+01 -.689E-03 0.678E-03 -.656E-03
-.238E+02 0.311E+02 -.249E+02 0.281E+02 -.344E+02 0.274E+02 -.429E+01 0.330E+01 -.251E+01 -.145E-03 0.214E-03 -.530E-03
-.266E+01 0.384E+02 -.615E+02 0.280E+01 -.430E+02 0.656E+02 -.136E+00 0.453E+01 -.400E+01 0.246E-03 -.330E-03 -.155E-04
-.433E+02 0.232E+02 -.559E+02 0.474E+02 -.235E+02 0.600E+02 -.409E+01 0.227E+00 -.415E+01 0.985E-03 -.688E-03 -.634E-04
0.326E+02 -.251E+02 0.332E+02 -.329E+02 0.299E+02 -.370E+02 0.282E+00 -.473E+01 0.373E+01 -.655E-04 0.506E-04 -.840E-03
0.406E+02 -.272E+02 0.347E+02 -.450E+02 0.278E+02 -.386E+02 0.440E+01 -.579E+00 0.392E+01 -.882E-03 0.128E-03 -.827E-03
-.561E+02 0.229E+01 0.156E+02 0.604E+02 -.366E+01 -.193E+02 -.432E+01 0.138E+01 0.370E+01 0.141E-02 -.852E-03 -.103E-02
-.711E+02 -.897E+01 -.119E+02 0.767E+02 0.916E+01 0.136E+02 -.561E+01 -.195E+00 -.167E+01 0.132E-02 -.116E-02 0.457E-03
0.452E+02 -.284E+02 -.233E+02 -.495E+02 0.300E+02 0.268E+02 0.430E+01 -.155E+01 -.357E+01 -.975E-04 -.212E-03 0.412E-03
0.751E+02 -.189E+01 0.960E+01 -.807E+02 0.150E+01 -.113E+02 0.559E+01 0.388E+00 0.167E+01 -.234E-03 -.228E-03 -.956E-04
-.519E+02 -.367E+02 0.302E+02 0.566E+02 0.403E+02 -.304E+02 -.469E+01 -.362E+01 0.246E+00 0.114E-02 -.450E-03 0.446E-03
0.482E+02 0.326E+02 -.616E+01 -.529E+02 -.362E+02 0.640E+01 0.468E+01 0.362E+01 -.214E+00 0.304E-04 -.257E-03 0.326E-03
0.655E+02 0.178E+02 0.127E+02 -.696E+02 -.199E+02 -.164E+02 0.415E+01 0.217E+01 0.375E+01 -.354E-03 0.568E-04 -.766E-03
0.653E+02 0.122E+02 -.871E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.232E+00 -.156E+01 -.187E-03 0.167E-03 -.314E-03
-.621E+02 -.323E+02 -.493E+02 0.661E+02 0.339E+02 0.532E+02 -.401E+01 -.168E+01 -.383E+01 0.545E-03 0.653E-03 -.141E-03
-.710E+02 -.833E+01 -.314E+02 0.768E+02 0.810E+01 0.301E+02 -.576E+01 0.234E+00 0.135E+01 0.726E-03 -.115E-05 -.968E-03
0.115E+02 -.699E+01 0.421E+02 -.108E+02 0.729E+01 -.480E+02 -.766E+00 -.292E+00 0.589E+01 -.445E-04 0.442E-03 -.302E-03
0.484E+02 -.339E+02 0.470E+02 -.523E+02 0.367E+02 -.504E+02 0.386E+01 -.284E+01 0.332E+01 -.719E-03 0.826E-03 0.278E-03
-.178E+01 0.145E+02 -.593E+02 0.133E+01 -.143E+02 0.649E+02 0.468E+00 -.248E+00 -.568E+01 -.739E-03 0.262E-03 0.434E-03
-.375E+02 0.287E+02 -.383E+02 0.415E+02 -.314E+02 0.416E+02 -.400E+01 0.267E+01 -.320E+01 -.139E-04 0.101E-03 0.388E-03
-.402E+02 -.250E+02 -.969E+01 0.449E+02 0.286E+02 0.979E+01 -.473E+01 -.360E+01 -.103E+00 -.150E-02 0.347E-03 -.882E-04
0.554E+02 0.318E+02 0.183E+02 -.603E+02 -.352E+02 -.184E+02 0.485E+01 0.339E+01 0.115E+00 0.223E-03 0.930E-03 -.213E-03
0.412E+02 0.308E+02 0.387E+02 -.444E+02 -.352E+02 -.411E+02 0.321E+01 0.443E+01 0.243E+01 0.134E-02 0.170E-03 -.563E-04
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.297E+02 -.121E+02 0.589E+01 0.428E-01 0.832E+00 0.166E-02 -.499E-03 -.222E-03
-.455E+02 -.329E+02 -.476E+02 0.483E+02 0.371E+02 0.504E+02 -.279E+01 -.425E+01 -.278E+01 -.431E-03 -.116E-02 -.141E-02
-.680E+02 -.686E+01 -.522E+02 0.737E+02 0.618E+01 0.537E+02 -.576E+01 0.659E+00 -.155E+01 -.954E-03 -.354E-03 -.111E-02
0.651E+01 -.261E+02 -.574E+02 -.821E+01 0.277E+02 0.625E+02 0.171E+01 -.166E+01 -.515E+01 0.471E-03 0.433E-03 -.308E-03
0.734E+02 0.117E+02 -.857E-02 -.791E+02 -.125E+02 0.114E+01 0.573E+01 0.803E+00 -.112E+01 0.347E-03 0.154E-03 0.184E-03
-.339E+02 -.271E+02 0.654E+02 0.355E+02 0.296E+02 -.707E+02 -.155E+01 -.249E+01 0.517E+01 0.838E-03 0.642E-03 0.104E-03
-.413E+02 -.186E+02 0.138E+02 0.471E+02 0.197E+02 -.148E+02 -.576E+01 -.111E+01 0.976E+00 0.340E-03 0.305E-03 -.280E-03
-.408E+02 0.217E+02 0.634E+02 0.431E+02 -.230E+02 -.686E+02 -.233E+01 0.136E+01 0.523E+01 0.712E-03 0.914E-04 -.402E-04
0.241E+02 -.180E+02 -.570E+02 -.265E+02 0.194E+02 0.622E+02 0.240E+01 -.139E+01 -.520E+01 -.382E-03 0.195E-03 0.136E-03
0.228E+02 0.496E+02 0.550E+02 -.229E+02 -.545E+02 -.579E+02 0.465E-01 0.500E+01 0.299E+01 -.123E-02 -.618E-03 0.479E-03
0.380E+02 0.215E+02 0.614E+02 -.415E+02 -.222E+02 -.660E+02 0.352E+01 0.642E+00 0.463E+01 -.995E-03 -.109E-02 0.277E-03
-.307E-01 -.461E+02 -.371E+02 -.847E-01 0.511E+02 0.400E+02 0.110E+00 -.503E+01 -.295E+01 -.900E-03 -.301E-03 0.918E-03
-.277E+02 -.340E+02 -.468E+02 0.310E+02 0.345E+02 0.515E+02 -.333E+01 -.513E+00 -.477E+01 -.714E-03 -.306E-03 0.742E-03
0.379E+02 -.161E+02 -.446E+02 -.399E+02 0.175E+02 0.499E+02 0.209E+01 -.137E+01 -.532E+01 -.211E-03 0.439E-03 0.964E-03
0.440E+02 -.293E+02 -.180E+02 -.488E+02 0.324E+02 0.184E+02 0.484E+01 -.308E+01 -.439E+00 -.365E-03 0.890E-03 0.116E-05
-.143E+02 0.261E+02 0.247E+02 0.165E+02 -.276E+02 -.297E+02 -.221E+01 0.152E+01 0.505E+01 -.343E-03 -.575E-03 -.126E-02
-.398E+02 0.358E+02 0.209E+02 0.447E+02 -.387E+02 -.213E+02 -.494E+01 0.293E+01 0.480E+00 -.221E-03 -.346E-03 -.389E-03
0.562E+02 0.243E+01 0.317E+02 -.618E+02 -.427E+01 -.360E+02 0.558E+01 0.185E+01 0.430E+01 0.963E-03 0.284E-03 0.390E-03
0.945E+01 -.181E+02 0.177E+02 -.124E+02 0.200E+02 -.226E+02 0.291E+01 -.183E+01 0.488E+01 -.461E-03 -.120E-03 -.109E-02
-----------------------------------------------------------------------------------------------
0.894E+01 0.481E+01 0.601E+02 -.131E-11 0.444E-12 0.401E-12 -.900E+01 -.484E+01 -.601E+02 0.158E-01 -.156E-01 -.350E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60089 6.02139 11.88217 0.048888 -0.003112 0.039926
0.29685 6.72041 12.48175 -0.018325 -0.063756 0.017018
0.38449 7.99340 11.90695 0.017988 0.080486 -0.008692
12.77469 8.10716 10.87678 0.037148 -0.052865 0.078327
1.30760 8.93717 12.34713 -0.074940 -0.022852 -0.062705
2.11929 8.52313 13.39416 0.034588 0.062634 -0.003415
2.04547 7.20674 0.47895 -0.005036 -0.058316 0.034278
1.13762 6.25390 0.02882 0.073272 0.042750 0.052778
2.89767 7.17666 1.69471 -0.026545 0.074986 -0.044180
3.01492 9.32007 0.76713 -0.018167 -0.014158 -0.032860
3.65981 9.07403 3.13268 0.012452 -0.001042 -0.036999
4.59312 10.09911 3.27668 0.002140 0.047117 0.078979
4.67749 10.81396 4.47619 0.022542 -0.030916 -0.113199
3.82323 10.48176 5.52407 -0.028648 0.013368 0.045463
2.89483 9.44119 5.38779 -0.002076 -0.024786 -0.060972
2.81316 8.73809 4.19663 -0.024397 0.033424 0.116143
4.46543 12.28756 7.04718 -0.039274 0.031059 0.001170
5.85353 12.38972 7.07824 0.046111 0.058619 0.024997
6.43538 0.05031 7.62002 -0.045950 -0.004665 0.003444
5.62537 1.05919 8.14886 0.049745 -0.020320 0.000481
4.23256 0.96384 8.07319 -0.040267 -0.042793 -0.015659
3.65801 13.31111 7.53534 0.058926 0.014356 0.008832
7.18154 2.08675 9.84685 -0.005598 0.058239 0.011176
7.29915 3.45740 10.42280 0.045283 -0.031175 0.029253
6.33814 4.26939 9.81642 -0.044051 0.054182 -0.029215
5.65281 3.47061 8.77395 0.032965 0.025263 0.051023
6.13258 5.60041 10.17380 0.037289 -0.037401 0.012333
7.00672 6.08552 11.14057 -0.044817 0.019125 -0.050614
7.98764 5.28099 11.72198 0.054453 -0.055000 0.025574
8.15871 3.93625 11.40749 -0.031706 0.027650 -0.021429
8.84092 6.13674 12.57810 -0.042265 -0.024242 -0.046929
7.19903 7.47928 11.62931 0.012558 -0.023557 -0.013773
9.26141 8.59468 12.57617 0.007709 -0.075002 0.055617
10.26621 8.50375 0.07763 0.001405 0.015033 -0.018106
11.25681 9.47634 0.10880 -0.016046 -0.089341 0.059234
11.22549 10.56258 12.67343 0.005658 0.070753 -0.042380
10.18869 10.66524 11.74703 -0.001877 -0.026148 0.013559
9.20803 9.68003 11.69230 0.011008 0.086654 -0.066450
12.58082 11.97397 0.45452 -0.044143 -0.007744 0.003792
0.44959 12.10738 0.82978 0.013450 0.002899 0.036188
0.76811 12.50804 2.13502 -0.030047 -0.011744 -0.024308
13.20824 12.80881 3.02813 0.024013 -0.000226 -0.032143
11.87398 12.78236 2.59853 -0.017894 -0.014487 -0.050339
11.55497 12.35121 1.32521 0.042053 0.008038 0.031282
12.55744 12.33141 5.32139 -0.028233 -0.029746 0.035647
12.61066 13.04886 6.60343 -0.003673 -0.024192 -0.001403
0.19312 0.49879 6.50676 0.023438 0.017122 0.017602
0.67484 0.54837 5.08166 -0.040262 -0.032295 0.019326
0.61227 1.19252 7.64245 -0.002128 -0.044441 -0.107676
13.31585 0.98885 8.79168 -0.009579 0.014483 0.005283
12.15272 0.22413 8.76556 -0.019286 -0.037232 -0.033661
11.78705 12.90972 7.70831 0.004650 0.051113 0.103155
11.45874 0.33232 10.06101 0.016996 0.022006 0.029923
0.04728 1.51872 10.20691 -0.038068 0.012212 -0.018093
11.92442 1.50475 12.22158 0.020282 -0.004263 0.004988
10.57499 1.51857 12.61973 -0.024459 0.014357 0.051258
10.21071 1.93193 0.42017 0.039299 -0.002067 -0.022528
11.18268 2.39858 1.30865 -0.039289 -0.007661 -0.025907
12.52742 2.36566 0.93312 0.023399 -0.018633 -0.047141
12.89972 1.92709 13.14637 -0.048144 0.001892 0.024348
9.78823 3.39259 3.07210 0.053179 -0.031785 0.015701
8.84048 4.03492 2.27124 -0.090268 0.053786 0.006833
7.77335 4.71765 2.86487 0.032660 -0.017458 -0.002236
7.64396 4.76308 4.25164 -0.042815 0.056588 -0.023672
8.58807 4.10431 5.04911 0.075645 -0.050780 0.018182
9.64905 3.41781 4.46798 -0.049167 0.033870 0.011421
5.40973 5.39164 5.41944 -0.045252 -0.038372 0.004874
5.13504 6.53490 6.37056 -0.017658 -0.014453 0.009442
6.24481 7.38837 6.36297 0.023094 0.032466 0.025566
7.18741 6.89738 5.33242 -0.039894 -0.026062 0.021379
6.39233 8.47005 7.23345 -0.025856 -0.075141 -0.054607
5.32320 8.67991 8.09379 0.018721 0.018252 0.009334
4.16914 7.89481 8.05275 -0.022337 -0.030514 -0.033284
4.04282 6.78969 7.20223 0.020130 0.071524 0.041382
3.16715 8.52189 8.96370 -0.000930 0.015830 -0.000131
5.12582 9.78163 9.07211 0.047712 0.010583 -0.009058
3.06287 10.81504 10.04407 0.053842 0.018488 0.011407
1.69902 10.96843 9.77299 -0.035510 0.031320 -0.001636
1.02968 12.13845 10.12745 0.046839 0.002545 0.009468
1.73323 13.21977 10.67034 -0.037424 -0.034116 -0.015733
3.06320 13.02415 11.05700 0.028077 -0.028500 0.002943
3.72088 11.82657 10.77072 -0.038538 -0.041782 -0.040136
1.49179 3.67148 10.06557 0.000879 -0.010552 0.029156
0.09226 3.09344 10.21499 -0.007468 -0.014765 0.054261
12.56743 3.61726 9.22783 -0.029097 -0.052839 0.092221
12.96618 4.32819 8.15133 0.039243 0.028241 -0.057408
0.90450 4.55204 7.87536 -0.016321 0.000101 -0.009366
1.85987 4.21056 8.76824 0.046342 0.001477 -0.017616
11.07764 5.89155 7.94376 0.031203 -0.033063 -0.012244
10.87065 7.01484 7.03108 0.025383 0.021110 -0.041571
11.51626 6.72610 5.81832 -0.019893 0.005574 0.062265
12.30419 5.48262 6.00325 0.026916 -0.034265 -0.024706
11.39231 7.54902 4.70565 -0.033600 0.106283 -0.077581
10.63389 8.69621 4.92358 0.003459 -0.010949 0.043274
10.11101 9.03162 6.17620 0.034295 0.019990 -0.080722
10.18844 8.19840 7.27569 0.021419 -0.099648 0.076515
9.33511 10.27947 6.05451 -0.026253 0.038221 0.062743
10.10096 9.67706 3.94720 -0.023025 0.039940 -0.006127
8.61653 11.70616 4.17532 -0.005345 0.088348 0.007230
7.82208 11.59081 3.02979 0.034633 -0.041463 0.019795
7.02692 12.66016 2.62175 -0.038233 0.127013 0.034473
7.02994 0.37763 3.33926 0.010801 -0.055035 -0.025881
7.86964 0.50652 4.45163 -0.036180 0.036905 -0.021452
8.66392 12.91843 4.88193 0.027798 -0.118499 -0.030964
5.58262 1.73454 1.94807 -0.000898 0.001631 -0.031760
4.39383 2.46225 2.05501 0.028292 -0.016133 0.039338
3.75255 2.87058 0.89046 -0.008338 0.007968 -0.090494
4.27863 2.58282 13.10464 -0.004298 -0.000269 0.053878
5.46325 1.85068 13.02235 -0.037140 0.017768 -0.051744
6.13493 1.41637 0.70388 0.009718 -0.006950 0.075639
12.06148 6.91216 10.96839 -0.025421 0.015130 -0.026336
3.39802 8.49546 1.85705 0.001479 -0.008444 0.054473
6.18641 2.17114 8.83844 0.006996 0.002262 0.004195
8.40241 7.47343 12.38024 -0.026631 -0.056382 -0.018815
13.38888 13.02648 4.42731 0.022079 0.030329 0.000853
12.28273 1.08061 10.90586 -0.031707 -0.033321 -0.005959
6.71999 5.64392 4.91060 -0.002344 0.031279 0.016653
3.76799 9.69062 9.50542 0.005792 -0.025265 -0.023245
12.04686 5.05517 7.34853 -0.014759 -0.014595 -0.013262
9.31070 10.58936 4.69263 0.009678 0.015478 -0.018142
3.78386 11.11240 6.74592 -0.008267 -0.014269 -0.063830
12.17561 4.90028 12.12525 -0.006956 -0.092760 0.035792
12.53088 9.01200 10.09546 -0.042317 0.173391 -0.153071
3.09913 6.24650 2.45583 0.040237 -0.160249 0.151859
3.32303 10.49289 0.63127 -0.009365 0.065219 -0.046881
12.25523 11.50699 12.66904 0.020403 0.049808 0.039244
7.76501 1.07288 10.18435 0.055242 -0.078488 0.049870
4.79670 3.84507 7.98586 -0.062119 0.046696 -0.047610
9.75993 5.77705 13.29439 0.065300 -0.037177 0.047066
6.48501 8.44800 11.42265 -0.044734 0.047945 -0.022825
10.93588 2.77619 2.62263 -0.024532 -0.004108 -0.023021
11.94758 11.29756 5.07783 0.020483 0.056114 0.053457
1.50289 1.28416 4.58038 0.077523 0.056250 -0.056575
10.35004 13.33948 10.34451 -0.034778 0.006943 0.021137
2.25371 3.74741 11.03621 -0.006383 -0.011367 0.007915
1.23348 1.03913 10.84316 0.019099 -0.075614 -0.009906
4.71060 4.44180 5.12950 0.033470 0.085938 0.032411
8.18200 7.45495 4.89216 0.057737 0.033885 -0.022888
2.02789 8.12242 9.17359 -0.011322 0.000450 0.010132
5.93929 10.62131 9.41506 -0.068020 -0.082891 -0.044250
6.20105 1.44869 3.15066 0.012384 -0.017309 -0.006560
10.52360 5.68801 9.02181 -0.001954 -0.043184 0.066888
13.05650 4.91878 5.22550 -0.082698 0.060817 0.073527
8.77914 10.89960 6.96095 0.074702 -0.092968 -0.108814
10.24217 9.69270 2.73943 -0.021215 0.032755 -0.003256
1.34974 9.94399 11.94250 -0.009329 0.055100 -0.029757
1.04211 5.26845 0.47969 0.003816 -0.072945 0.046273
5.22889 10.36824 2.43734 0.026927 0.018358 -0.020947
5.38474 11.63617 4.57343 0.002572 -0.017982 -0.023343
2.21678 9.22565 6.21285 -0.028051 -0.015719 0.016845
2.07313 7.94645 4.07881 -0.005205 0.013071 0.023958
6.49695 11.58305 6.72996 -0.015303 0.044359 0.019967
7.51922 0.10740 7.70642 -0.000625 -0.002379 0.007934
3.60866 1.74721 8.50084 0.019053 -0.044330 -0.022082
2.58067 13.16795 7.52782 -0.005173 0.005636 0.003621
5.36955 6.21739 9.70462 -0.023500 0.027112 -0.018020
8.93786 3.32931 11.86596 0.027661 -0.021104 0.021637
10.28898 7.69577 0.79685 0.001703 -0.069695 0.062749
12.03260 9.43337 0.87168 -0.005288 -0.014346 0.006213
10.14414 11.51307 11.07055 -0.001036 0.063448 -0.060783
8.40450 9.76810 10.96255 0.002830 0.013091 -0.022507
1.24669 11.84692 0.13233 -0.009208 0.008309 0.026938
1.81024 12.54227 2.45404 0.004928 -0.001415 -0.004078
11.07642 13.07567 3.28227 0.020202 -0.009869 -0.032825
10.51539 12.28024 1.00810 0.006816 0.001869 0.004598
1.47576 1.85494 7.61314 0.011557 0.001049 -0.020460
10.92413 12.24175 7.73785 0.000891 0.007301 0.018119
9.80841 1.14502 11.94171 0.011576 0.007670 0.027259
9.16330 1.89356 0.71673 -0.013765 -0.003778 -0.004029
13.28605 2.68625 1.65009 -0.008686 -0.011817 -0.023729
0.48647 1.88927 12.89056 0.013838 -0.001487 0.003415
8.97141 4.07056 1.19335 -0.014437 0.006661 -0.009796
7.05622 5.25130 2.24184 -0.029951 0.021800 -0.036363
8.49854 4.15493 6.13694 0.012540 -0.010517 -0.005858
10.39785 2.91471 5.07917 0.032510 -0.018001 0.031697
7.26621 9.12103 7.24329 0.006036 -0.004811 -0.009119
3.14810 6.17151 7.18277 -0.011058 0.010021 0.010374
1.12423 10.16627 9.31335 0.021507 0.048015 0.025829
13.43121 12.16040 9.96734 -0.008164 0.004419 -0.000307
3.59163 0.35685 11.54094 -0.020312 -0.046672 -0.028445
4.76069 11.70908 11.06231 0.010277 -0.012970 -0.001394
13.22925 3.39478 11.22499 0.014017 -0.034673 -0.031781
11.51042 3.45050 9.43032 -0.000034 -0.006659 0.009692
1.17892 5.02780 6.93572 0.006543 0.028184 -0.062755
2.91257 4.42626 8.59057 0.000061 -0.001186 -0.011858
11.82789 7.29772 3.73710 -0.026174 0.022553 0.016003
9.73712 8.44607 8.23772 0.019840 -0.025179 -0.015973
7.80178 10.65091 2.47408 0.003878 0.065190 0.050356
6.37134 12.54333 1.75939 0.007208 0.023763 0.022809
7.85469 1.44370 5.00814 -0.005738 -0.052654 -0.048076
9.29478 13.01544 5.76351 0.003008 -0.028963 -0.011660
4.00477 2.71134 3.04441 0.025305 -0.010456 -0.024351
2.83211 3.45141 0.96871 0.004591 0.005990 -0.016462
5.88196 1.57131 12.05380 -0.027398 0.016446 0.036483
7.07144 0.86544 0.62540 -0.007186 0.007272 0.016223
11.27683 6.65864 10.35864 0.019900 0.011053 0.006817
3.76068 2.90722 12.20605 -0.036116 0.013490 -0.039493
-----------------------------------------------------------------------------------
total drift: -0.044624 -0.048284 0.025484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4742035853 eV
energy without entropy= -1428.5211819248 energy(sigma->0) = -1428.48986303
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7192269E-01 (-0.7587670E+00)
number of electron 692.0000039 magnetization
augmentation part 29.4937145 magnetization
free energy = -0.142840228880E+04 energy without entropy= -0.142845291241E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1842575E-01 (-0.2722709E-01)
number of electron 692.0000039 magnetization
augmentation part 29.4936016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8491
0.8491
free energy = -0.142842071455E+04 energy without entropy= -0.142846875985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.3373975E-02 (-0.1331693E-02)
number of electron 692.0000039 magnetization
augmentation part 29.4938869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
0.8904 1.4986
free energy = -0.142841734058E+04 energy without entropy= -0.142846675147E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1372518E-02 (-0.5636620E-03)
number of electron 692.0000039 magnetization
augmentation part 29.4919757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
2.0760 0.9813 0.6931
free energy = -0.142841596806E+04 energy without entropy= -0.142846489960E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.5284887E-04 (-0.1548123E-03)
number of electron 692.0000039 magnetization
augmentation part 29.4934819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
2.3160 1.1064 1.1064 0.6421
free energy = -0.142841591521E+04 energy without entropy= -0.142846531907E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.5535912E-05 (-0.2262266E-04)
number of electron 692.0000039 magnetization
augmentation part 29.4935179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.2726 1.2479 1.2479 0.6633 0.9034
free energy = -0.142841590967E+04 energy without entropy= -0.142846538232E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7433126E-05 (-0.4133222E-05)
number of electron 692.0000039 magnetization
augmentation part 29.4935179 magnetization
free energy = -0.142841590224E+04 energy without entropy= -0.142846540594E+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 -57.1488 2 -55.2464 3 -55.2665 4 -57.1504 5 -55.0973
6 -55.3117 7 -55.3294 8 -55.2052 9 -57.2201 10 -57.2580
11 -55.3415 12 -54.4186 13 -54.2986 14 -55.8627 15 -54.3507
16 -54.4680 17 -55.6894 18 -54.2651 19 -54.3603 20 -55.4153
21 -54.4144 22 -54.2523 23 -57.4149 24 -55.5402 25 -55.5375
26 -57.4650 27 -55.4301 28 -55.5429 29 -55.5063 30 -55.3480
31 -57.3884 32 -57.4497 33 -55.3160 34 -54.1099 35 -54.0625
36 -55.4265 37 -53.8638 38 -54.1355 39 -55.5714 40 -54.1305
41 -54.2963 42 -55.2489 43 -54.2613 44 -54.1176 45 -57.3052
46 -55.3261 47 -55.4072 48 -57.2748 49 -55.2723 50 -55.4796
51 -55.2472 52 -55.1925 53 -56.9348 54 -57.4887 55 -55.3720
56 -54.2015 57 -54.2889 58 -55.7009 59 -54.1767 60 -54.2704
61 -55.9729 62 -54.3643 63 -54.5397 64 -55.3878 65 -54.6502
66 -54.4952 67 -57.2154 68 -55.3763 69 -55.3800 70 -57.2580
71 -55.2200 72 -55.3210 73 -55.3679 74 -55.2951 75 -57.3062
76 -57.1695 77 -55.2950 78 -54.1542 79 -54.2070 80 -55.7341
81 -54.1217 82 -54.1758 83 -56.4336 84 -55.0099 85 -55.0070
86 -56.0179 87 -55.1658 88 -54.6008 89 -57.8439 90 -55.5690
91 -55.5700 92 -57.7014 93 -55.3838 94 -55.4044 95 -55.3880
96 -55.3743 97 -57.3354 98 -57.2599 99 -55.4283 100 -54.5278
101 -54.4172 102 -55.8355 103 -54.3010 104 -54.5063 105 -55.4378
106 -53.7745 107 -53.8358 108 -53.6384 109 -53.9692 110 -54.0309
111 -70.2954 112 -70.6423 113 -70.9262 114 -70.8935 115 -70.6758
116 -70.5692 117 -70.5829 118 -70.6638 119 -71.1670 120 -70.7456
121 -77.2727 122 -75.8211 123 -75.7253 124 -75.8559 125 -75.9757
126 -76.8698 127 -76.0512 128 -76.1532 129 -76.0969 130 -76.1283
131 -77.3105 132 -76.1014 133 -75.8742 134 -75.5036 135 -75.7435
136 -77.1770 137 -75.8713 138 -75.9622 139 -75.9853 140 -75.9020
141 -77.0883 142 -76.6580 143 -76.4634 144 -76.1051 145 -75.9592
146 -37.9306 147 -38.0672 148 -37.5666 149 -37.6037 150 -37.6991
151 -37.7319 152 -37.4841 153 -37.4777 154 -37.7463 155 -37.6136
156 -38.3571 157 -38.1652 158 -37.2287 159 -37.4151 160 -36.9022
161 -37.2852 162 -37.3162 163 -37.3862 164 -37.5646 165 -37.4027
166 -38.2528 167 -38.0904 168 -37.2326 169 -37.6821 170 -37.3976
171 -37.3958 172 -37.5872 173 -37.6694 174 -38.0179 175 -37.8159
176 -38.1300 177 -38.2126 178 -37.2551 179 -37.6337 180 -37.3686
181 -37.1640 182 -37.8817 183 -38.1141 184 -38.1554 185 -37.7469
186 -38.3329 187 -38.3709 188 -37.7215 189 -37.7295 190 -37.6130
191 -37.8000 192 -36.8893 193 -37.0286 194 -37.3536 195 -37.5697
196 -39.8865 197 -36.7662
E-fermi : -0.3784 XC(G=0): -7.3719 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9720 2.00000
2 -22.6534 2.00000
3 -22.6495 2.00000
4 -22.6173 2.00000
5 -22.5643 2.00000
6 -22.5556 2.00000
7 -22.5233 2.00000
8 -22.5189 2.00000
9 -22.4888 2.00000
10 -22.4435 2.00000
11 -22.3647 2.00000
12 -22.3488 2.00000
13 -22.3170 2.00000
14 -22.2875 2.00000
15 -22.1431 2.00000
16 -22.0144 2.00000
17 -22.0034 2.00000
18 -22.0002 2.00000
19 -21.9035 2.00000
20 -21.8692 2.00000
21 -21.8523 2.00000
22 -21.7583 2.00000
23 -21.7457 2.00000
24 -21.5855 2.00000
25 -21.4872 2.00000
26 -20.2805 2.00000
27 -19.9138 2.00000
28 -19.8676 2.00000
29 -19.8597 2.00000
30 -19.7471 2.00000
31 -19.7062 2.00000
32 -19.6950 2.00000
33 -19.6607 2.00000
34 -19.6137 2.00000
35 -19.3549 2.00000
36 -18.1433 2.00000
37 -18.0886 2.00000
38 -17.9492 2.00000
39 -17.8962 2.00000
40 -17.7531 2.00000
41 -17.2624 2.00000
42 -17.1133 2.00000
43 -17.0955 2.00000
44 -16.9515 2.00000
45 -16.8844 2.00000
46 -16.8264 2.00000
47 -16.7416 2.00000
48 -16.6737 2.00000
49 -16.5822 2.00000
50 -16.3818 2.00000
51 -15.9983 2.00000
52 -15.9396 2.00000
53 -15.8299 2.00000
54 -15.7283 2.00000
55 -15.6286 2.00000
56 -15.3460 2.00000
57 -15.2472 2.00000
58 -15.2444 2.00000
59 -15.0411 2.00000
60 -15.0116 2.00000
61 -14.9730 2.00000
62 -14.7619 2.00000
63 -14.7312 2.00000
64 -14.7048 2.00000
65 -14.3992 2.00000
66 -14.3083 2.00000
67 -14.2755 2.00000
68 -14.2089 2.00000
69 -14.1793 2.00000
70 -14.1521 2.00000
71 -14.0727 2.00000
72 -14.0162 2.00000
73 -13.9718 2.00000
74 -13.9454 2.00000
75 -13.9125 2.00000
76 -13.8523 2.00000
77 -13.6992 2.00000
78 -13.6166 2.00000
79 -13.4801 2.00000
80 -13.3573 2.00000
81 -13.0235 2.00000
82 -12.9189 2.00000
83 -12.8613 2.00000
84 -12.7806 2.00000
85 -12.6491 2.00000
86 -12.5730 2.00000
87 -12.5145 2.00000
88 -12.4740 2.00000
89 -12.4345 2.00000
90 -12.2705 2.00000
91 -12.1521 2.00000
92 -11.9806 2.00000
93 -11.9580 2.00000
94 -11.7325 2.00000
95 -11.6670 2.00000
96 -11.6124 2.00000
97 -11.4499 2.00000
98 -11.4347 2.00000
99 -11.2832 2.00000
100 -11.1917 2.00000
101 -11.1423 2.00000
102 -11.0581 2.00000
103 -11.0236 2.00000
104 -10.9650 2.00000
105 -10.9467 2.00000
106 -10.8666 2.00000
107 -10.8091 2.00000
108 -10.6619 2.00000
109 -10.6275 2.00000
110 -10.5659 2.00000
111 -10.5312 2.00000
112 -10.5047 2.00000
113 -10.4045 2.00000
114 -10.3482 2.00000
115 -10.3159 2.00000
116 -10.2552 2.00000
117 -10.2374 2.00000
118 -10.1851 2.00000
119 -10.1636 2.00000
120 -10.0847 2.00000
121 -10.0408 2.00000
122 -9.9814 2.00000
123 -9.8931 2.00000
124 -9.7706 2.00000
125 -9.6958 2.00000
126 -9.5602 2.00000
127 -9.4541 2.00000
128 -9.3932 2.00000
129 -9.3177 2.00000
130 -9.2020 2.00000
131 -9.1464 2.00000
132 -9.0923 2.00000
133 -9.0837 2.00000
134 -9.0150 2.00000
135 -8.9458 2.00000
136 -8.8354 2.00000
137 -8.7936 2.00000
138 -8.7765 2.00000
139 -8.7664 2.00000
140 -8.7035 2.00000
141 -8.6697 2.00000
142 -8.4618 2.00000
143 -8.3798 2.00000
144 -8.3471 2.00000
145 -8.2683 2.00000
146 -8.1254 2.00000
147 -8.0870 2.00000
148 -8.0435 2.00000
149 -7.9943 2.00000
150 -7.8721 2.00000
151 -7.8420 2.00000
152 -7.8249 2.00000
153 -7.7763 2.00000
154 -7.7574 2.00000
155 -7.6851 2.00000
156 -7.6510 2.00000
157 -7.6041 2.00000
158 -7.5496 2.00000
159 -7.4997 2.00000
160 -7.3989 2.00000
161 -7.3636 2.00000
162 -7.3202 2.00000
163 -7.2758 2.00000
164 -7.1998 2.00000
165 -7.1889 2.00000
166 -7.1418 2.00000
167 -7.1183 2.00000
168 -7.1167 2.00000
169 -7.0872 2.00000
170 -7.0792 2.00000
171 -7.0374 2.00000
172 -7.0007 2.00000
173 -6.9949 2.00000
174 -6.9729 2.00000
175 -6.9374 2.00000
176 -6.9066 2.00000
177 -6.8862 2.00000
178 -6.8670 2.00000
179 -6.8324 2.00000
180 -6.7956 2.00000
181 -6.7922 2.00000
182 -6.7589 2.00000
183 -6.7215 2.00000
184 -6.7081 2.00000
185 -6.6738 2.00000
186 -6.6588 2.00000
187 -6.6471 2.00000
188 -6.6171 2.00000
189 -6.5637 2.00000
190 -6.5449 2.00000
191 -6.5096 2.00000
192 -6.4527 2.00000
193 -6.4389 2.00000
194 -6.4194 2.00000
195 -6.3711 2.00000
196 -6.3584 2.00000
197 -6.3563 2.00000
198 -6.3311 2.00000
199 -6.3064 2.00000
200 -6.2566 2.00000
201 -6.2482 2.00000
202 -6.2005 2.00000
203 -6.1650 2.00000
204 -6.1451 2.00000
205 -6.1160 2.00000
206 -6.0958 2.00000
207 -6.0762 2.00000
208 -6.0510 2.00000
209 -6.0266 2.00000
210 -5.9951 2.00000
211 -5.9844 2.00000
212 -5.9722 2.00000
213 -5.9174 2.00000
214 -5.9084 2.00000
215 -5.8977 2.00000
216 -5.8785 2.00000
217 -5.8671 2.00000
218 -5.8470 2.00000
219 -5.8321 2.00000
220 -5.8008 2.00000
221 -5.7839 2.00000
222 -5.7509 2.00000
223 -5.7282 2.00000
224 -5.6939 2.00000
225 -5.6731 2.00000
226 -5.6659 2.00000
227 -5.6160 2.00000
228 -5.5983 2.00000
229 -5.5553 2.00000
230 -5.5247 2.00000
231 -5.5081 2.00000
232 -5.4934 2.00000
233 -5.4827 2.00000
234 -5.4394 2.00000
235 -5.4222 2.00000
236 -5.3736 2.00000
237 -5.3536 2.00000
238 -5.3372 2.00000
239 -5.2988 2.00000
240 -5.2743 2.00000
241 -5.2405 2.00000
242 -5.2255 2.00000
243 -5.2169 2.00000
244 -5.1868 2.00000
245 -5.1576 2.00000
246 -5.1376 2.00000
247 -5.0956 2.00000
248 -5.0791 2.00000
249 -5.0700 2.00000
250 -5.0518 2.00000
251 -5.0241 2.00000
252 -4.9962 2.00000
253 -4.9642 2.00000
254 -4.9364 2.00000
255 -4.9120 2.00000
256 -4.8992 2.00000
257 -4.8222 2.00000
258 -4.8072 2.00000
259 -4.7763 2.00000
260 -4.7520 2.00000
261 -4.7354 2.00000
262 -4.7191 2.00000
263 -4.6712 2.00000
264 -4.6112 2.00000
265 -4.5976 2.00000
266 -4.5359 2.00000
267 -4.4616 2.00000
268 -4.3718 2.00000
269 -4.3325 2.00000
270 -4.2877 2.00000
271 -4.2674 2.00000
272 -4.1262 2.00000
273 -4.1200 2.00000
274 -4.0879 2.00000
275 -4.0536 2.00000
276 -3.9694 2.00000
277 -3.9506 2.00000
278 -3.8342 2.00000
279 -3.7803 2.00000
280 -3.6671 2.00000
281 -3.5649 2.00000
282 -3.5253 2.00000
283 -3.4119 2.00000
284 -3.4033 2.00000
285 -3.3964 2.00000
286 -3.3833 2.00000
287 -3.2767 2.00000
288 -3.1171 2.00000
289 -3.0345 2.00000
290 -2.9605 2.00000
291 -2.9053 2.00000
292 -2.8773 2.00000
293 -2.8609 2.00000
294 -2.8423 2.00000
295 -2.8281 2.00000
296 -2.7897 2.00000
297 -2.7576 2.00000
298 -2.7365 2.00000
299 -2.7089 2.00000
300 -2.6551 2.00000
301 -2.6244 2.00000
302 -2.6049 2.00000
303 -2.5781 2.00000
304 -2.5402 2.00000
305 -2.4914 2.00000
306 -2.4684 2.00000
307 -2.4454 2.00000
308 -2.3700 2.00000
309 -2.3520 2.00000
310 -2.3422 2.00000
311 -2.3274 2.00000
312 -2.3050 2.00000
313 -2.2856 2.00000
314 -2.2641 2.00000
315 -2.2046 2.00000
316 -2.1860 2.00000
317 -2.1660 2.00000
318 -2.0553 2.00000
319 -1.9667 2.00000
320 -1.9104 2.00000
321 -1.8780 2.00000
322 -1.8475 2.00000
323 -1.8270 2.00000
324 -1.7851 2.00000
325 -1.7742 2.00000
326 -1.7674 2.00000
327 -1.7433 2.00000
328 -1.7176 2.00000
329 -1.6718 2.00000
330 -1.6255 2.00000
331 -1.6197 2.00000
332 -1.5468 2.00000
333 -1.5234 2.00000
334 -1.4804 2.00000
335 -1.4674 2.00000
336 -1.4426 2.00000
337 -1.4307 2.00000
338 -1.3849 2.00000
339 -1.3758 2.00000
340 -1.2947 2.00000
341 -1.1874 2.00000
342 -0.8691 2.00284
343 -0.6964 2.04705
344 -0.6314 2.07044
345 -0.5350 1.97118
346 -0.5152 1.90848
347 0.5325 -0.00000
348 0.5770 -0.00000
349 0.7810 -0.00000
350 0.8542 -0.00000
351 1.0417 -0.00000
352 1.1716 -0.00000
353 1.6308 -0.00000
354 1.6411 -0.00000
355 1.8038 -0.00000
356 1.8312 -0.00000
357 1.8855 -0.00000
358 1.9069 -0.00000
359 1.9238 -0.00000
360 2.1175 -0.00000
361 2.1848 -0.00000
362 2.6951 -0.00000
363 2.9456 -0.00000
364 3.0202 -0.00000
365 3.0546 -0.00000
366 3.0975 -0.00000
367 3.1987 -0.00000
368 3.2417 -0.00000
369 3.2552 -0.00000
370 3.3242 -0.00000
371 3.3413 -0.00000
372 3.3852 -0.00000
373 3.4076 -0.00000
374 3.4892 -0.00000
375 3.5631 -0.00000
376 3.5834 -0.00000
377 3.6048 -0.00000
378 3.6188 -0.00000
379 3.7050 -0.00000
380 3.8160 -0.00000
381 3.8338 -0.00000
382 4.0413 -0.00000
383 4.1026 -0.00000
384 4.1974 -0.00000
385 4.4280 -0.00000
386 4.5924 -0.00000
387 4.6105 -0.00000
388 4.6412 -0.00000
389 4.6786 -0.00000
390 4.6962 -0.00000
391 4.7400 -0.00000
392 4.7594 -0.00000
393 4.8160 -0.00000
394 4.8445 -0.00000
395 4.8876 -0.00000
396 4.9602 0.00000
397 4.9815 0.00000
398 4.9909 0.00000
399 5.0275 0.00000
400 5.0416 0.00000
401 5.0703 0.00000
402 5.1205 0.00000
403 5.1338 0.00000
404 5.1658 0.00000
405 5.2374 0.00000
406 5.2773 0.00000
407 5.4006 0.00000
408 5.4482 0.00000
409 5.4976 0.00000
410 5.5621 0.00000
411 5.6368 0.00000
412 5.7010 0.00000
413 5.7369 0.00000
414 5.8288 0.00000
415 5.9041 0.00000
416 5.9783 0.00000
417 6.0168 0.00000
418 6.1157 0.00000
419 6.1779 0.00000
420 6.2039 0.00000
421 6.2503 0.00000
422 6.3050 0.00000
423 6.3566 0.00000
424 6.3883 0.00000
425 6.3976 0.00000
426 6.4605 0.00000
427 6.5431 0.00000
428 6.5851 0.00000
429 6.6243 0.00000
430 6.6987 0.00000
431 6.7265 0.00000
432 6.7474 0.00000
433 6.7598 0.00000
434 6.8098 0.00000
435 6.8214 0.00000
436 6.8776 0.00000
437 6.9172 0.00000
438 6.9449 0.00000
439 6.9704 0.00000
440 7.0132 0.00000
441 7.0343 0.00000
442 7.0594 0.00000
443 7.1080 0.00000
444 7.1589 0.00000
445 7.1691 0.00000
446 7.2104 0.00000
447 7.2383 0.00000
448 7.2809 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 13.488 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.488 17.934 -0.001 -0.003 -0.004 0.005 0.009 0.014
-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 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.005 8.423 -0.008 0.004 -18.615 0.012 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.012 -18.584 0.010
0.011 0.014 0.004 -0.004 8.398 -0.004 0.010 -18.575
total augmentation occupancy for first ion, spin component: 1
9.065 -4.321 -0.429 -0.032 -0.302 -0.102 -0.004 -0.068
-4.321 2.212 0.272 0.053 0.233 0.065 0.003 0.045
-0.429 0.272 1.876 -0.196 0.246 0.202 -0.038 0.035
-0.032 0.053 -0.196 1.396 0.209 -0.039 0.118 0.028
-0.302 0.233 0.246 0.209 1.528 0.035 0.028 0.131
-0.102 0.065 0.202 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.038 0.118 0.028 -0.006 0.011 0.003
-0.068 0.045 0.035 0.028 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 900.29908 900.29908 900.29908
Ewald -3830.83041 74.21833 -2987.02422 -202.83000 2310.56726 1108.66963
Hartree 5985.47507 9643.40171 6508.54002 -327.95467 1155.45405 201.06377
E(xc) -2772.26088 -2774.10387 -2771.87912 1.00690 6.01901 4.87724
Local -10791.58049-18444.34625-12214.13791 559.18540 -3383.32020 -1231.07683
n-local -1259.70193 -1258.14065 -1257.42674 -8.01635 0.14614 -5.12791
augment 137.04468 139.29690 140.78545 -0.37749 2.14320 0.28703
Kinetic 11610.18245 11701.29904 11660.80731 -19.43887 -91.28620 -75.12266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3724372 -18.0756977 -20.0361228 1.5749139 -0.2767397 3.5702711
in kB -14.0085460 -11.8477009 -13.1326598 1.0322760 -0.1813888 2.3401312
external PRESSURE = -12.9963022 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.487E+02 -.123E+02 -.768E+02 0.521E+02 0.132E+02 0.790E+02 -.356E+01 -.116E+01 -.227E+01 -.242E-03 -.512E-02 0.474E-02
-.558E+02 0.703E+02 -.959E+02 0.564E+02 -.709E+02 0.965E+02 -.485E+00 0.723E+00 -.579E+00 0.121E-04 -.304E-02 0.324E-02
-.513E+02 -.245E+02 -.190E+02 0.519E+02 0.253E+02 0.189E+02 -.745E+00 -.118E+01 0.152E+00 0.337E-03 -.262E-03 0.427E-02
-.284E+02 -.635E+01 -.135E+01 0.318E+02 0.791E+01 0.338E+01 -.363E+01 -.823E+00 -.272E+01 -.100E-02 -.112E-02 0.517E-02
-.545E+02 -.758E+02 -.591E+01 0.548E+02 0.794E+02 0.431E+01 -.822E-01 -.331E+01 0.171E+01 -.151E-02 -.832E-03 0.272E-02
-.589E+02 -.817E+01 0.185E+01 0.583E+02 0.855E+01 -.304E+01 0.487E+00 -.558E+00 0.112E+01 -.176E-02 -.452E-03 -.858E-03
-.397E+02 0.109E+03 -.436E+02 0.393E+02 -.110E+03 0.433E+02 0.559E+00 0.121E+01 0.333E+00 -.278E-02 -.266E-02 -.223E-02
-.354E+02 0.149E+03 -.124E+03 0.350E+02 -.152E+03 0.125E+03 0.190E+00 0.282E+01 -.119E+01 -.113E-02 -.259E-02 0.208E-03
-.102E+02 0.720E+02 0.238E+02 0.779E+01 -.735E+02 -.267E+02 0.257E+01 0.779E+00 0.355E+01 -.339E-02 -.201E-02 -.370E-02
-.442E+02 0.221E+02 0.223E+02 0.414E+02 -.237E+02 -.252E+02 0.288E+01 0.196E+01 0.286E+01 -.219E-02 0.249E-02 -.361E-02
-.332E+02 0.232E+02 0.830E+01 0.344E+02 -.207E+02 -.250E+01 -.133E+01 -.254E+01 -.551E+01 -.855E-03 0.228E-02 -.134E-02
-.961E+02 -.428E+02 0.117E+03 0.976E+02 0.434E+02 -.119E+03 -.149E+01 -.759E+00 0.109E+01 0.136E-02 0.467E-02 -.104E-03
-.602E+02 -.905E+02 0.907E+02 0.621E+02 0.920E+02 -.910E+02 -.197E+01 -.141E+01 0.748E+00 0.297E-02 0.394E-02 -.152E-02
0.361E+02 -.349E+01 0.102E+03 -.361E+02 0.213E+00 -.109E+03 0.124E+00 0.325E+01 0.670E+01 0.119E-02 0.305E-02 0.197E-03
0.147E+03 0.600E+02 -.559E+01 -.148E+03 -.605E+02 0.686E+01 0.131E+01 0.669E+00 -.879E+00 -.853E-04 0.135E-02 -.179E-02
0.129E+03 0.100E+03 0.613E+01 -.130E+03 -.101E+03 -.640E+01 0.149E+01 0.865E+00 -.156E+00 -.202E-02 0.145E-02 0.335E-05
-.128E+02 -.714E+02 0.712E+02 0.166E+02 0.779E+02 -.695E+02 -.356E+01 -.658E+01 -.175E+01 0.398E-02 0.531E-02 0.513E-04
-.103E+03 0.100E+02 0.628E+02 0.105E+03 -.117E+02 -.631E+02 -.205E+01 0.159E+01 0.273E+00 0.456E-02 0.303E-02 -.256E-03
-.140E+03 -.176E+02 0.233E+02 0.142E+03 0.172E+02 -.236E+02 -.215E+01 0.449E+00 0.353E+00 0.244E-02 0.323E-03 -.114E-02
-.261E+02 -.331E+01 0.363E+02 0.234E+02 -.203E+01 -.394E+02 0.248E+01 0.541E+01 0.317E+01 0.252E-02 -.202E-03 -.139E-02
0.616E+02 -.845E+02 0.127E+02 -.629E+02 0.854E+02 -.120E+02 0.155E+01 -.832E+00 -.719E+00 0.166E-02 0.132E-02 -.132E-02
0.917E+02 -.596E+02 0.643E+02 -.939E+02 0.597E+02 -.644E+02 0.190E+01 -.115E+00 0.288E-01 0.338E-02 0.304E-02 -.940E-03
-.349E+02 -.154E+02 -.264E+02 0.361E+02 0.185E+02 0.289E+02 -.905E+00 -.356E+01 -.234E+01 0.813E-03 -.662E-04 0.845E-03
-.424E+02 0.294E+02 -.462E+02 0.433E+02 -.292E+02 0.471E+02 -.103E+01 -.159E-01 -.983E+00 0.411E-03 -.551E-03 0.165E-02
0.350E+02 -.460E+02 -.110E+02 -.353E+02 0.469E+02 0.114E+02 0.529E+00 -.120E+01 -.334E+00 -.710E-03 0.224E-03 0.134E-02
-.283E+02 -.312E+02 -.220E+02 0.295E+02 0.343E+02 0.247E+02 -.158E+01 -.297E+01 -.301E+01 0.550E-03 -.933E-04 0.149E-02
0.106E+03 -.643E+02 -.292E+01 -.109E+03 0.662E+02 0.158E+01 0.222E+01 -.172E+01 0.122E+01 0.372E-03 -.175E-02 0.182E-02
0.981E+02 -.193E+02 -.294E+02 -.989E+02 0.193E+02 0.288E+02 0.974E+00 -.295E-01 0.814E+00 -.122E-02 -.121E-02 -.705E-03
0.292E+02 0.524E+02 -.659E+02 -.290E+02 -.535E+02 0.657E+02 -.468E+00 0.133E+01 0.837E-01 0.206E-03 -.228E-02 -.215E-03
-.470E+02 0.833E+02 -.773E+02 0.495E+02 -.856E+02 0.790E+02 -.239E+01 0.206E+01 -.162E+01 -.307E-03 -.780E-03 0.575E-03
0.817E+02 0.272E+02 -.420E+02 -.833E+02 -.303E+02 0.398E+02 0.203E+01 0.299E+01 0.250E+01 0.121E-03 -.179E-02 -.155E-02
0.655E+02 0.177E+02 -.496E+02 -.669E+02 -.212E+02 0.477E+02 0.125E+01 0.372E+01 0.174E+01 -.472E-03 -.513E-03 -.125E-02
0.793E+02 -.554E+02 -.591E+02 -.752E+02 0.610E+02 0.598E+02 -.423E+01 -.545E+01 -.953E+00 0.865E-03 0.517E-03 0.152E-03
0.267E+02 0.604E+02 -.142E+03 -.263E+02 -.619E+02 0.145E+03 -.442E+00 0.119E+01 -.242E+01 0.880E-03 0.134E-02 -.179E-02
-.409E+02 0.544E+02 -.125E+03 0.420E+02 -.546E+02 0.127E+03 -.107E+01 0.571E+00 -.157E+01 -.439E-04 0.257E-04 0.790E-03
0.704E+02 0.130E+02 -.339E+01 -.758E+02 -.179E+02 0.333E+01 0.541E+01 0.465E+01 0.319E+00 -.291E-02 0.374E-03 0.159E-02
0.116E+03 -.860E+02 0.766E+02 -.117E+03 0.887E+02 -.788E+02 0.657E+00 -.248E+01 0.208E+01 -.177E-02 0.771E-04 0.204E-02
0.135E+03 -.791E+02 0.646E+02 -.136E+03 0.799E+02 -.665E+02 0.108E+01 -.109E+01 0.215E+01 -.429E-03 0.169E-02 -.161E-03
-.421E+02 -.781E+01 -.553E+02 0.439E+02 0.101E+02 0.618E+02 -.164E+01 -.223E+01 -.640E+01 -.166E-02 0.109E-02 0.309E-02
-.163E+03 0.376E+01 0.273E+01 0.164E+03 -.443E+01 -.396E+01 -.208E+01 0.626E+00 0.112E+01 -.214E-02 0.319E-03 0.181E-02
-.189E+03 -.175E+02 -.247E+02 0.191E+03 0.171E+02 0.248E+02 -.213E+01 0.384E+00 -.909E-01 -.327E-02 0.278E-03 -.132E-02
-.769E+02 -.295E+02 0.189E+02 0.762E+02 0.285E+02 -.254E+02 0.676E+00 0.101E+01 0.652E+01 -.208E-02 0.318E-03 -.224E-02
0.798E+02 -.500E+02 -.403E+02 -.811E+02 0.506E+02 0.411E+02 0.147E+01 -.482E+00 -.610E+00 -.198E-02 0.492E-03 -.113E-02
0.129E+03 -.895E+01 -.145E+02 -.132E+03 0.916E+01 0.141E+02 0.205E+01 -.269E+00 0.245E+00 -.334E-03 0.115E-02 0.695E-03
-.306E+02 -.965E+01 -.361E+02 0.305E+02 0.119E+02 0.400E+02 0.255E+00 -.197E+01 -.384E+01 -.396E-02 -.225E-03 -.153E-02
0.484E+02 0.299E+02 0.834E+01 -.493E+02 -.302E+02 -.728E+01 0.836E+00 0.342E+00 -.900E+00 -.286E-02 0.834E-03 -.177E-02
-.511E+02 -.608E+02 0.587E+02 0.516E+02 0.617E+02 -.583E+02 -.646E+00 -.103E+01 -.581E+00 -.127E-02 0.106E-02 -.661E-03
-.413E+02 -.493E+02 0.132E+02 0.409E+02 0.503E+02 -.935E+01 0.776E+00 -.694E+00 -.414E+01 -.255E-02 -.345E-03 -.102E-02
-.101E+03 -.796E+02 0.984E+02 0.104E+03 0.815E+02 -.983E+02 -.241E+01 -.180E+01 0.222E+00 -.803E-03 0.847E-03 -.150E-02
-.194E+02 -.186E+02 0.923E+02 0.202E+02 0.185E+02 -.930E+02 -.788E+00 0.532E-01 0.544E+00 -.211E-02 0.197E-02 -.129E-03
0.113E+03 0.442E+02 0.791E+02 -.114E+03 -.448E+02 -.793E+02 0.923E+00 0.762E+00 0.426E+00 -.312E-02 0.102E-02 -.115E-02
0.138E+03 0.831E+02 0.275E+02 -.141E+03 -.855E+02 -.274E+02 0.254E+01 0.218E+01 -.370E+00 -.345E-02 0.188E-02 -.824E-03
0.744E+02 0.292E+02 0.628E+02 -.733E+02 -.305E+02 -.665E+02 -.124E+01 0.115E+01 0.361E+01 -.284E-02 0.102E-02 0.871E-03
-.183E+02 -.445E+02 0.132E+02 0.174E+02 0.479E+02 -.177E+02 0.993E+00 -.345E+01 0.448E+01 -.184E-02 0.231E-02 0.197E-03
0.374E+02 -.157E+02 -.689E+02 -.392E+02 0.175E+02 0.746E+02 0.164E+01 -.177E+01 -.572E+01 -.157E-02 0.149E-02 0.312E-02
0.161E+03 0.216E+02 0.515E+01 -.163E+03 -.224E+02 -.678E+01 0.248E+01 0.722E+00 0.147E+01 -.100E-02 0.482E-03 0.142E-02
0.157E+03 0.152E+02 -.285E+02 -.158E+03 -.158E+02 0.283E+02 0.145E+01 0.621E+00 0.290E+00 0.363E-03 -.655E-03 -.436E-03
-.156E+02 -.386E+02 -.264E+02 0.174E+02 0.368E+02 0.191E+02 -.170E+01 0.181E+01 0.730E+01 -.845E-04 -.102E-02 -.212E-02
-.151E+03 -.869E+02 -.125E+03 0.153E+03 0.877E+02 0.126E+03 -.178E+01 -.706E+00 -.834E+00 -.634E-04 0.296E-03 -.976E-03
-.144E+03 -.392E+02 -.988E+02 0.147E+03 0.389E+02 0.991E+02 -.220E+01 0.246E+00 -.401E+00 -.192E-02 0.144E-02 0.187E-02
0.269E+01 -.264E+02 -.160E+02 -.889E+01 0.300E+02 0.184E+02 0.596E+01 -.344E+01 -.246E+01 0.920E-03 -.325E-02 -.125E-02
0.361E+02 -.369E+02 0.104E+03 -.363E+02 0.373E+02 -.107E+03 0.563E+00 -.611E+00 0.263E+01 0.196E-03 -.299E-02 -.179E-02
0.973E+02 -.624E+02 0.127E+03 -.983E+02 0.634E+02 -.128E+03 0.760E+00 -.845E+00 0.109E+01 0.174E-02 -.520E-02 -.105E-02
0.311E+02 0.403E+02 0.477E+02 -.273E+02 -.443E+02 -.507E+02 -.358E+01 0.385E+01 0.309E+01 -.240E-03 -.428E-02 -.535E-03
-.158E+02 0.494E+02 -.114E+03 0.156E+02 -.490E+02 0.115E+03 -.548E-01 -.144E+00 -.951E+00 0.486E-03 -.485E-02 -.434E-03
-.761E+02 0.538E+02 -.943E+02 0.772E+02 -.547E+02 0.954E+02 -.826E+00 0.693E+00 -.112E+01 -.562E-03 -.310E-02 -.954E-03
0.546E+02 -.401E+01 0.398E+02 -.560E+02 0.707E+01 -.369E+02 0.164E+01 -.265E+01 -.277E+01 -.226E-03 -.484E-02 0.175E-02
0.824E+02 0.513E+02 0.439E+02 -.834E+02 -.518E+02 -.435E+02 0.111E+01 0.630E+00 -.342E+00 0.614E-03 -.285E-02 0.258E-02
-.302E+02 -.220E+02 0.203E+02 0.303E+02 0.228E+02 -.197E+02 -.185E+00 -.104E+01 -.731E+00 0.794E-03 -.377E-03 0.307E-02
0.384E+02 -.104E+02 0.206E+02 -.406E+02 0.124E+02 -.177E+02 0.244E+01 -.175E+01 -.310E+01 -.155E-02 -.311E-02 0.236E-02
-.116E+03 -.443E+02 -.455E+01 0.119E+03 0.466E+02 0.457E+01 -.257E+01 -.199E+01 0.124E+00 0.115E-02 0.931E-03 0.249E-02
-.795E+02 0.187E+02 -.188E+02 0.805E+02 -.185E+02 0.185E+02 -.107E+01 -.348E+00 0.273E+00 0.281E-02 0.629E-03 0.249E-02
0.579E+02 0.915E+02 -.205E+00 -.584E+02 -.921E+02 -.426E+00 0.593E+00 0.844E+00 0.777E+00 0.271E-02 -.168E-02 0.186E-02
0.139E+03 0.963E+02 0.386E+02 -.141E+03 -.982E+02 -.389E+02 0.233E+01 0.167E+01 0.153E+00 0.232E-02 -.208E-02 0.242E-02
-.755E+01 0.748E+02 0.293E+01 0.998E+01 -.770E+02 -.562E+01 -.247E+01 0.224E+01 0.268E+01 0.429E-02 -.991E-03 0.196E-02
-.512E+02 0.466E+02 -.414E+02 0.521E+02 -.498E+02 0.384E+02 -.117E+01 0.284E+01 0.288E+01 0.478E-02 0.655E-03 0.944E-03
-.189E+02 0.168E+01 -.743E+02 0.158E+02 0.355E+01 0.763E+02 0.292E+01 -.535E+01 -.214E+01 0.344E-02 0.353E-03 0.114E-02
0.761E+02 0.657E+02 0.534E+02 -.777E+02 -.674E+02 -.549E+02 0.188E+01 0.166E+01 0.150E+01 -.807E-04 0.184E-02 0.150E-02
0.713E+02 0.623E+02 0.146E+02 -.735E+02 -.631E+02 -.150E+02 0.198E+01 0.814E+00 0.321E+00 -.972E-03 0.222E-02 0.107E-02
-.754E+02 0.339E+02 -.643E+02 0.788E+02 -.404E+02 0.630E+02 -.321E+01 0.659E+01 0.134E+01 -.135E-02 0.382E-02 0.101E-02
-.144E+03 -.657E+02 -.144E+03 0.146E+03 0.669E+02 0.145E+03 -.176E+01 -.123E+01 -.912E+00 0.192E-02 0.240E-02 0.981E-03
-.154E+03 -.240E+02 -.147E+03 0.157E+03 0.242E+02 0.148E+03 -.243E+01 -.101E+00 -.143E+01 0.220E-02 0.811E-03 0.200E-03
-.470E+02 -.546E+02 0.333E+02 0.440E+02 0.545E+02 -.373E+02 0.298E+01 0.131E+00 0.390E+01 0.869E-03 0.381E-03 0.206E-02
0.605E+00 -.709E+02 -.459E+02 0.830E-01 0.721E+02 0.479E+02 -.660E+00 -.125E+01 -.205E+01 -.133E-02 0.778E-03 0.199E-02
0.118E+03 0.128E+01 0.141E+02 -.120E+03 -.224E+01 -.136E+02 0.208E+01 0.116E+01 -.838E+00 -.817E-03 -.161E-02 0.205E-02
-.220E+02 0.925E+01 0.819E+02 0.255E+02 -.129E+02 -.781E+02 -.373E+01 0.341E+01 -.352E+01 0.398E-03 -.176E-02 -.231E-03
-.844E+02 -.703E+02 0.156E+03 0.861E+02 0.709E+02 -.157E+03 -.156E+01 -.578E+00 0.135E+01 -.809E-03 -.287E-02 0.923E-03
-.135E+03 -.556E+02 0.684E+02 0.138E+03 0.554E+02 -.685E+02 -.326E+01 0.158E+00 0.130E+00 0.113E-02 -.175E-02 0.129E-02
0.407E+02 -.228E+02 0.539E+02 -.414E+02 0.273E+02 -.562E+02 0.557E+00 -.447E+01 0.252E+01 0.406E-03 -.314E-02 -.937E-04
0.926E+01 -.263E+02 -.193E+02 -.995E+01 0.277E+02 0.193E+02 0.699E+00 -.162E+01 0.160E+00 -.426E-03 -.101E-02 -.734E-03
-.760E+02 0.741E+01 0.112E+03 0.762E+02 -.649E+01 -.114E+03 -.860E-01 -.785E+00 0.126E+01 0.330E-04 -.200E-02 -.101E-03
-.142E+02 -.265E+02 0.961E+02 0.115E+02 0.308E+02 -.973E+02 0.226E+01 -.395E+01 0.159E+01 -.222E-03 -.288E-02 -.867E-03
-.132E+03 0.551E+02 0.166E+03 0.133E+03 -.559E+02 -.169E+03 -.868E+00 0.520E+00 0.310E+01 0.240E-03 0.147E-02 -.219E-02
-.105E+03 0.531E+02 0.796E+02 0.105E+03 -.538E+02 -.804E+02 -.535E+00 0.823E+00 0.617E+00 0.324E-03 0.381E-02 -.803E-03
-.449E+02 -.271E+01 -.810E+02 0.451E+02 0.233E+01 0.821E+02 -.196E+00 0.196E+00 -.668E+00 -.609E-03 0.481E-02 -.177E-02
0.243E+02 -.386E+02 -.135E+03 -.259E+02 0.397E+02 0.138E+03 0.161E+01 -.802E+00 -.283E+01 -.153E-02 0.112E-02 0.567E-03
-.189E+02 0.222E+02 -.435E+02 0.215E+02 -.261E+02 0.440E+02 -.222E+01 0.354E+01 -.113E+01 -.119E-02 0.646E-02 0.125E-02
-.279E+02 0.699E+02 0.369E+02 0.305E+02 -.730E+02 -.345E+02 -.255E+01 0.307E+01 -.237E+01 0.318E-03 0.587E-02 0.510E-03
0.404E+02 -.336E+02 0.625E+02 -.435E+02 0.382E+02 -.650E+02 0.316E+01 -.498E+01 0.230E+01 0.899E-03 0.453E-02 0.619E-03
0.664E+02 0.824E+02 0.157E+03 -.672E+02 -.839E+02 -.159E+03 0.546E+00 0.184E+01 0.115E+01 0.229E-02 0.314E-02 0.405E-03
0.830E+02 0.487E+02 0.161E+03 -.839E+02 -.498E+02 -.163E+03 0.105E+01 0.696E+00 0.171E+01 0.128E-02 0.421E-02 0.541E-03
0.185E+02 0.139E+02 0.299E+02 -.142E+02 -.192E+02 -.285E+02 -.431E+01 0.555E+01 -.129E+01 -.391E-03 0.231E-02 -.192E-03
-.919E+01 -.110E+03 -.666E+02 0.960E+01 0.112E+03 0.679E+02 -.243E+00 -.208E+01 -.128E+01 -.580E-03 0.827E-03 -.979E-04
-.445E+02 -.975E+02 -.715E+02 0.453E+02 0.985E+02 0.729E+02 -.954E+00 -.540E+00 -.133E+01 0.357E-03 -.135E-03 -.264E-05
0.633E+02 -.484E+01 0.322E+02 -.674E+02 0.677E+01 -.386E+02 0.404E+01 -.193E+01 0.650E+01 0.317E-02 -.141E-02 0.262E-02
0.113E+03 -.489E+02 -.870E+02 -.115E+03 0.499E+02 0.887E+02 0.186E+01 -.978E+00 -.202E+01 0.247E-02 -.201E-02 0.356E-03
0.108E+03 -.737E+02 -.432E+02 -.109E+03 0.744E+02 0.432E+02 0.100E+01 -.707E+00 0.442E+00 0.633E-03 -.667E-03 -.249E-02
0.449E+02 -.432E+02 0.304E+02 -.462E+02 0.441E+02 -.323E+02 0.124E+01 -.815E+00 0.162E+01 0.123E-02 0.115E-02 0.751E-03
-.278E+02 0.450E+02 0.582E+02 0.275E+02 -.449E+02 -.592E+02 0.330E+00 -.228E+00 0.123E+01 0.128E-02 0.168E-02 -.286E-03
-.609E+02 0.706E+02 0.547E+02 0.619E+02 -.711E+02 -.561E+02 -.110E+01 0.484E+00 0.112E+01 0.209E-02 0.856E-05 0.199E-02
0.109E+03 0.496E+01 0.646E+02 -.113E+03 -.490E+01 -.661E+02 0.511E+01 -.342E-01 0.167E+01 -.325E-02 -.206E-02 0.325E-02
-.130E+03 0.357E+02 -.980E+01 0.138E+03 -.368E+02 0.874E+01 -.841E+01 0.107E+01 0.922E+00 -.243E-02 0.630E-04 -.174E-02
-.405E+02 0.394E+02 0.508E+02 0.423E+02 -.411E+02 -.540E+02 -.168E+01 0.175E+01 0.320E+01 0.135E-02 -.243E-03 0.223E-04
0.824E+02 -.726E+02 -.121E+03 -.835E+02 0.752E+02 0.125E+03 0.106E+01 -.263E+01 -.474E+01 0.839E-03 -.192E-03 -.183E-02
-.976E+02 -.144E+02 0.733E+02 0.101E+03 0.133E+02 -.757E+02 -.350E+01 0.114E+01 0.242E+01 -.211E-02 0.213E-02 -.237E-02
0.710E+02 0.185E+01 -.744E+02 -.694E+02 -.324E+01 0.765E+02 -.155E+01 0.144E+01 -.206E+01 -.406E-02 0.117E-02 0.181E-02
0.309E+02 0.620E+02 0.117E+03 -.327E+02 -.637E+02 -.121E+03 0.180E+01 0.176E+01 0.356E+01 0.141E-02 -.427E-02 0.165E-02
0.250E+00 0.215E+02 -.135E+03 0.166E+00 -.219E+02 0.140E+03 -.422E+00 0.480E+00 -.540E+01 0.464E-02 -.189E-02 0.801E-03
0.116E+02 0.891E+02 0.821E+02 -.146E+02 -.959E+02 -.845E+02 0.307E+01 0.676E+01 0.242E+01 -.501E-04 -.340E-02 0.384E-03
0.650E+02 -.274E+02 0.690E+02 -.661E+02 0.279E+02 -.707E+02 0.111E+01 -.484E+00 0.171E+01 0.230E-02 0.526E-02 -.940E-03
0.134E+03 0.827E+01 0.201E+02 -.158E+03 -.232E+02 0.102E+02 0.244E+02 0.151E+02 -.302E+02 0.373E-02 0.415E-02 -.250E-02
0.640E+02 0.172E+03 -.167E+03 -.836E+02 -.221E+03 0.179E+03 0.197E+02 0.496E+02 -.122E+02 -.249E-02 -.102E-01 0.627E-02
0.716E+02 -.183E+03 0.234E+03 -.818E+02 0.223E+03 -.268E+03 0.103E+02 -.407E+02 0.344E+02 -.566E-02 0.614E-02 0.173E-02
-.266E+02 0.281E+03 -.138E+03 0.354E+02 -.323E+03 0.171E+03 -.899E+01 0.428E+02 -.339E+02 -.274E-02 -.964E-02 0.924E-03
-.168E+03 -.275E+03 0.207E+02 0.182E+03 0.328E+03 -.278E+02 -.140E+02 -.532E+02 0.711E+01 -.103E-02 0.708E-02 -.216E-02
-.644E+02 -.224E+02 0.104E+03 0.846E+02 0.346E+02 -.142E+03 -.203E+02 -.122E+02 0.374E+02 -.380E-02 0.160E-02 0.743E-02
-.102E+03 0.245E+03 -.117E+03 0.130E+03 -.292E+03 0.133E+03 -.274E+02 0.470E+02 -.158E+02 0.295E-02 -.338E-02 0.125E-02
0.157E+03 -.614E+02 0.175E+03 -.194E+03 0.777E+02 -.211E+03 0.378E+02 -.164E+02 0.361E+02 -.126E-02 -.120E-02 -.198E-03
-.116E+03 0.810E+02 -.250E+03 0.157E+03 -.983E+02 0.282E+03 -.418E+02 0.174E+02 -.323E+02 0.530E-02 -.432E-02 0.586E-04
0.179E+03 -.201E+03 -.101E+03 -.212E+03 0.245E+03 0.916E+02 0.328E+02 -.439E+02 0.904E+01 -.277E-03 0.125E-02 -.144E-02
-.157E+03 -.256E+02 -.142E+03 0.188E+03 0.177E+02 0.170E+03 -.314E+02 0.795E+01 -.277E+02 -.180E-03 -.222E-02 -.166E-02
-.237E+02 0.217E+03 0.113E+02 -.314E+01 -.264E+03 -.215E+02 0.267E+02 0.463E+02 0.102E+02 -.393E-02 0.472E-02 -.223E-02
-.244E+03 -.247E+03 0.179E+03 0.282E+03 0.281E+03 -.201E+03 -.385E+02 -.344E+02 0.224E+02 0.229E-03 0.146E-02 -.192E-02
0.345E+03 0.132E+03 0.771E+01 -.394E+03 -.152E+03 0.199E+01 0.499E+02 0.201E+02 -.970E+01 -.442E-02 0.790E-03 0.113E-02
-.253E+03 -.995E+02 -.263E+03 0.284E+03 0.103E+03 0.304E+03 -.315E+02 -.394E+01 -.409E+02 0.116E-02 0.163E-02 0.226E-02
-.213E+03 -.576E+02 -.192E+03 0.234E+03 0.841E+02 0.216E+03 -.211E+02 -.265E+02 -.246E+02 -.107E-02 0.336E-02 0.177E-02
0.242E+03 0.233E+03 0.158E+03 -.276E+03 -.278E+03 -.171E+03 0.338E+02 0.447E+02 0.132E+02 0.260E-02 -.397E-02 0.306E-02
-.110E+03 -.650E+02 0.195E+03 0.153E+03 0.900E+02 -.215E+03 -.437E+02 -.251E+02 0.199E+02 0.111E-02 0.558E-03 0.229E-02
0.218E+03 0.158E+03 0.168E+02 -.269E+03 -.177E+03 -.770E+01 0.506E+02 0.186E+02 -.910E+01 0.621E-02 -.288E-02 0.481E-02
-.284E+03 -.185E+03 -.187E+03 0.323E+03 0.224E+03 0.203E+03 -.387E+02 -.384E+02 -.159E+02 0.483E-02 -.166E-02 -.221E-02
0.113E+03 -.982E+02 -.972E+02 -.122E+03 0.126E+03 0.130E+03 0.838E+01 -.275E+02 -.332E+02 0.160E-02 -.467E-03 0.167E-02
0.219E+03 0.533E+02 -.134E+03 -.244E+03 -.635E+02 0.179E+03 0.257E+02 0.103E+02 -.451E+02 -.204E-02 -.442E-02 0.464E-02
-.228E+03 0.106E+03 0.316E+03 0.263E+03 -.132E+03 -.354E+03 -.345E+02 0.260E+02 0.374E+02 -.507E-02 -.110E-02 0.137E-02
0.893E+02 -.141E+03 -.275E+03 -.114E+03 0.169E+03 0.317E+03 0.242E+02 -.274E+02 -.415E+02 0.938E-03 0.451E-02 -.228E-02
-.119E+02 0.831E+02 0.274E+03 0.189E+02 -.829E+02 -.330E+03 -.701E+01 -.218E+00 0.559E+02 0.133E-02 0.663E-02 0.138E-02
-.105E+02 -.422E+02 0.186E+01 0.108E+02 0.477E+02 -.411E+01 -.243E+00 -.554E+01 0.223E+01 -.351E-03 -.194E-03 0.124E-02
-.420E+01 0.562E+02 -.474E+02 0.369E+01 -.614E+02 0.498E+02 0.543E+00 0.532E+01 -.240E+01 -.564E-03 -.661E-03 -.336E-03
-.419E+02 -.142E+02 0.543E+02 0.452E+02 0.157E+02 -.588E+02 -.335E+01 -.146E+01 0.453E+01 0.541E-03 0.114E-02 -.364E-03
-.239E+02 -.429E+02 0.185E+02 0.277E+02 0.473E+02 -.180E+02 -.379E+01 -.442E+01 -.495E+00 0.111E-02 0.125E-02 -.186E-04
0.607E+02 0.205E+02 -.198E+02 -.643E+02 -.216E+02 0.241E+02 0.359E+01 0.111E+01 -.434E+01 -.486E-05 0.341E-03 -.429E-03
0.563E+02 0.470E+02 -.233E+01 -.602E+02 -.512E+02 0.176E+01 0.391E+01 0.427E+01 0.615E+00 -.713E-03 -.267E-04 -.432E-03
-.346E+02 0.259E+02 0.195E+02 0.382E+02 -.302E+02 -.213E+02 -.358E+01 0.433E+01 0.181E+01 0.117E-02 0.916E-03 0.126E-03
-.638E+02 -.524E+01 -.116E+01 0.695E+02 0.544E+01 0.169E+01 -.581E+01 -.203E+00 -.524E+00 0.290E-03 -.198E-03 -.298E-03
0.288E+02 -.353E+02 -.112E+02 -.321E+02 0.396E+02 0.135E+02 0.333E+01 -.424E+01 -.227E+01 0.504E-03 0.375E-03 -.224E-03
0.439E+02 0.113E+01 0.175E+02 -.495E+02 -.193E+01 -.175E+02 0.574E+01 0.814E+00 0.213E-01 0.377E-03 0.806E-03 -.375E-03
0.398E+02 -.226E+02 0.221E+01 -.439E+02 0.259E+02 -.469E+01 0.412E+01 -.332E+01 0.251E+01 0.391E-03 -.670E-03 0.740E-03
-.236E+02 0.309E+02 -.248E+02 0.278E+02 -.342E+02 0.272E+02 -.424E+01 0.326E+01 -.248E+01 0.985E-04 -.214E-03 0.215E-03
-.265E+01 0.382E+02 -.613E+02 0.277E+01 -.426E+02 0.652E+02 -.133E+00 0.446E+01 -.394E+01 0.523E-03 -.443E-05 -.650E-03
-.434E+02 0.231E+02 -.558E+02 0.475E+02 -.233E+02 0.600E+02 -.412E+01 0.203E+00 -.415E+01 0.123E-04 0.119E-03 -.187E-03
0.326E+02 -.247E+02 0.329E+02 -.329E+02 0.293E+02 -.366E+02 0.278E+00 -.466E+01 0.367E+01 -.631E-03 0.232E-03 0.276E-03
0.406E+02 -.270E+02 0.346E+02 -.451E+02 0.276E+02 -.386E+02 0.442E+01 -.557E+00 0.393E+01 0.422E-04 0.247E-03 0.671E-04
-.561E+02 0.233E+01 0.157E+02 0.605E+02 -.370E+01 -.193E+02 -.432E+01 0.138E+01 0.371E+01 -.655E-03 -.200E-04 0.872E-03
-.710E+02 -.897E+01 -.119E+02 0.765E+02 0.917E+01 0.136E+02 -.558E+01 -.197E+00 -.167E+01 -.618E-03 0.155E-03 -.443E-03
0.451E+02 -.285E+02 -.234E+02 -.494E+02 0.300E+02 0.270E+02 0.430E+01 -.156E+01 -.358E+01 -.505E-03 0.425E-04 -.199E-03
0.751E+02 -.184E+01 0.962E+01 -.806E+02 0.146E+01 -.113E+02 0.556E+01 0.388E+00 0.166E+01 -.694E-04 0.429E-03 0.145E-03
-.518E+02 -.368E+02 0.300E+02 0.564E+02 0.403E+02 -.302E+02 -.466E+01 -.361E+01 0.217E+00 0.173E-03 0.169E-03 -.885E-04
0.482E+02 0.326E+02 -.600E+01 -.528E+02 -.362E+02 0.623E+01 0.465E+01 0.361E+01 -.186E+00 -.113E-02 0.437E-03 -.419E-03
0.654E+02 0.178E+02 0.127E+02 -.696E+02 -.200E+02 -.165E+02 0.415E+01 0.217E+01 0.376E+01 -.213E-03 0.155E-03 0.327E-03
0.652E+02 0.122E+02 -.871E+01 -.707E+02 -.125E+02 0.102E+02 0.553E+01 0.230E+00 -.155E+01 -.122E-03 -.387E-03 -.703E-04
-.621E+02 -.323E+02 -.495E+02 0.661E+02 0.340E+02 0.533E+02 -.401E+01 -.168E+01 -.384E+01 -.298E-03 0.605E-04 -.454E-03
-.709E+02 -.833E+01 -.314E+02 0.765E+02 0.810E+01 0.301E+02 -.572E+01 0.233E+00 0.134E+01 -.392E-03 0.588E-03 0.607E-03
0.114E+02 -.688E+01 0.420E+02 -.107E+02 0.718E+01 -.478E+02 -.788E+00 -.277E+00 0.587E+01 0.297E-03 -.644E-03 -.692E-03
0.484E+02 -.338E+02 0.469E+02 -.521E+02 0.366E+02 -.501E+02 0.382E+01 -.281E+01 0.328E+01 0.249E-03 -.107E-02 -.691E-03
-.162E+01 0.144E+02 -.593E+02 0.115E+01 -.142E+02 0.650E+02 0.491E+00 -.263E+00 -.569E+01 -.151E-03 -.110E-02 0.134E-03
-.374E+02 0.286E+02 -.381E+02 0.412E+02 -.312E+02 0.412E+02 -.396E+01 0.264E+01 -.315E+01 0.392E-04 -.780E-03 -.197E-03
-.400E+02 -.250E+02 -.980E+01 0.446E+02 0.285E+02 0.989E+01 -.468E+01 -.358E+01 -.116E+00 0.424E-03 0.114E-02 0.688E-03
0.553E+02 0.318E+02 0.184E+02 -.601E+02 -.351E+02 -.185E+02 0.481E+01 0.337E+01 0.124E+00 0.404E-03 -.101E-02 0.362E-03
0.411E+02 0.310E+02 0.387E+02 -.444E+02 -.355E+02 -.412E+02 0.322E+01 0.447E+01 0.245E+01 -.629E-04 0.407E-03 0.366E-03
0.476E+02 0.296E+02 0.113E+02 -.533E+02 -.297E+02 -.121E+02 0.585E+01 0.455E-01 0.827E+00 -.937E-03 0.759E-03 0.270E-03
-.456E+02 -.331E+02 -.477E+02 0.484E+02 0.374E+02 0.505E+02 -.280E+01 -.428E+01 -.280E+01 0.587E-03 0.985E-03 0.399E-03
-.679E+02 -.694E+01 -.522E+02 0.736E+02 0.629E+01 0.537E+02 -.572E+01 0.643E+00 -.154E+01 0.106E-02 0.126E-03 0.114E-03
0.653E+01 -.262E+02 -.576E+02 -.828E+01 0.278E+02 0.629E+02 0.173E+01 -.168E+01 -.521E+01 -.417E-03 0.305E-03 0.864E-03
0.734E+02 0.116E+02 0.157E+00 -.793E+02 -.124E+02 0.980E+00 0.578E+01 0.795E+00 -.111E+01 -.577E-05 -.377E-03 0.561E-03
-.339E+02 -.270E+02 0.653E+02 0.354E+02 0.294E+02 -.704E+02 -.154E+01 -.247E+01 0.513E+01 -.224E-03 -.966E-03 0.224E-03
-.413E+02 -.186E+02 0.138E+02 0.472E+02 0.197E+02 -.148E+02 -.580E+01 -.112E+01 0.982E+00 0.487E-03 -.684E-03 0.448E-03
-.409E+02 0.219E+02 0.635E+02 0.433E+02 -.233E+02 -.688E+02 -.236E+01 0.140E+01 0.526E+01 0.155E-03 0.294E-04 -.614E-03
0.243E+02 -.182E+02 -.571E+02 -.267E+02 0.196E+02 0.624E+02 0.243E+01 -.143E+01 -.523E+01 -.703E-03 0.560E-03 0.294E-03
0.230E+02 0.498E+02 0.552E+02 -.230E+02 -.549E+02 -.583E+02 0.582E-01 0.507E+01 0.304E+01 0.605E-03 0.142E-02 0.958E-04
0.380E+02 0.218E+02 0.615E+02 -.415E+02 -.225E+02 -.661E+02 0.351E+01 0.676E+00 0.464E+01 0.691E-03 0.102E-02 0.353E-03
-.112E+00 -.463E+02 -.373E+02 -.183E-02 0.514E+02 0.403E+02 0.103E+00 -.509E+01 -.299E+01 -.308E-03 -.872E-03 -.332E-03
-.276E+02 -.343E+02 -.468E+02 0.309E+02 0.348E+02 0.516E+02 -.332E+01 -.544E+00 -.477E+01 -.370E-03 -.174E-03 -.181E-03
0.380E+02 -.162E+02 -.447E+02 -.401E+02 0.176E+02 0.501E+02 0.211E+01 -.138E+01 -.536E+01 0.804E-03 -.699E-03 -.405E-03
0.440E+02 -.293E+02 -.181E+02 -.488E+02 0.324E+02 0.185E+02 0.484E+01 -.309E+01 -.465E+00 -.548E-04 -.351E-03 -.703E-03
-.145E+02 0.262E+02 0.249E+02 0.167E+02 -.278E+02 -.301E+02 -.224E+01 0.154E+01 0.509E+01 0.360E-03 0.668E-03 0.263E-03
-.398E+02 0.358E+02 0.211E+02 0.448E+02 -.387E+02 -.216E+02 -.495E+01 0.293E+01 0.501E+00 0.212E-03 0.200E-03 0.497E-03
0.562E+02 0.245E+01 0.318E+02 -.619E+02 -.433E+01 -.362E+02 0.562E+01 0.187E+01 0.434E+01 -.852E-03 -.677E-03 0.722E-03
0.926E+01 -.180E+02 0.176E+02 -.121E+02 0.198E+02 -.223E+02 0.287E+01 -.181E+01 0.482E+01 0.328E-03 0.526E-03 0.119E-03
-----------------------------------------------------------------------------------------------
0.817E+01 0.471E+01 0.603E+02 0.131E-11 0.110E-11 0.169E-11 -.820E+01 -.478E+01 -.603E+02 -.157E-02 0.194E-01 0.622E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60324 6.02124 11.88409 -0.178733 -0.305661 0.015609
0.29597 6.71733 12.48257 0.142072 0.191134 0.031251
0.38536 7.99728 11.90653 -0.197100 -0.358447 0.004535
12.77648 8.10461 10.88055 -0.269151 0.744104 -0.690625
1.30398 8.93607 12.34410 0.231963 0.260274 0.114716
2.12096 8.52615 13.39400 -0.134230 -0.178309 -0.073390
2.04523 7.20393 0.48060 0.154076 0.351276 -0.002490
1.14115 6.25596 0.03136 -0.193668 -0.309416 -0.027339
2.89639 7.18028 1.69258 0.207699 -0.720155 0.690336
3.01405 9.31939 0.76555 0.092052 0.293139 -0.001469
3.66041 9.07398 3.13089 -0.067234 0.030482 0.291031
4.59322 10.10138 3.28049 0.024402 -0.174793 -0.415481
4.67858 10.81247 4.47073 -0.100357 0.127026 0.435229
3.82184 10.48240 5.52627 0.108675 -0.025974 -0.302685
2.89473 9.44000 5.38484 -0.052895 0.165236 0.389298
2.81198 8.73971 4.20224 0.084350 -0.121986 -0.425732
4.46353 12.28906 7.04723 0.211663 -0.077126 -0.058186
5.85575 12.39255 7.07945 -0.240461 -0.097854 -0.050648
6.43316 0.05009 7.62018 0.225211 0.067355 0.048301
5.62777 1.05821 8.14889 -0.217851 0.067198 0.034099
4.23062 0.96178 8.07243 0.265462 0.097297 0.057918
3.66085 13.31180 7.53576 -0.253651 -0.091739 -0.034962
7.18126 2.08955 9.84739 0.242473 -0.439099 0.130438
7.30133 3.45590 10.42421 -0.205728 0.129280 -0.148261
6.33602 4.27201 9.81501 0.194388 -0.245424 0.088654
5.65440 3.47183 8.77641 -0.333207 0.109106 -0.314440
6.13438 5.59861 10.17440 -0.216680 0.197414 -0.128630
7.00455 6.08644 11.13813 0.239618 -0.100977 0.161693
7.99026 5.27833 11.72321 -0.208876 0.213305 -0.115051
8.15718 3.93759 11.40646 0.206589 -0.189898 0.117543
8.83888 6.13557 12.57584 0.353443 -0.170980 0.272914
7.19964 7.47814 11.62864 -0.217411 0.210267 -0.097172
9.26178 8.59106 12.57886 -0.093989 0.230829 -0.262529
10.26628 8.50447 0.07676 -0.036740 -0.293917 0.211772
11.25603 9.47203 0.11166 0.059935 0.334457 -0.228971
11.22576 10.56600 12.67139 0.046845 -0.243773 0.254269
10.18860 10.66398 11.74769 0.048622 0.286745 -0.190622
9.20856 9.68421 11.68909 -0.040169 -0.337124 0.213580
12.57869 11.97359 0.45471 0.179905 0.025535 0.067046
0.45024 12.10752 0.83152 -0.130218 -0.041539 -0.102695
0.76666 12.50747 2.13384 0.139060 0.011896 0.069339
13.20940 12.80880 3.02658 -0.103647 0.030175 0.054879
11.87312 12.78167 2.59610 0.135388 0.043957 0.159545
11.55700 12.35160 1.32672 -0.173541 -0.050214 -0.138226
12.55608 12.32997 5.32311 0.147711 0.253977 0.064451
12.61048 13.04770 6.60336 -0.014196 0.060459 0.156713
0.19425 0.49962 6.50761 -0.121265 -0.178971 -0.203967
0.67290 0.54681 5.08259 0.363160 0.301950 -0.249882
0.61217 1.19038 7.63726 0.054325 0.130158 0.264757
13.31539 0.98955 8.79194 -0.001043 -0.024753 -0.164207
12.15179 0.22233 8.76394 0.103685 0.199601 0.280698
11.78727 12.91218 7.71329 -0.040949 -0.172781 -0.282759
11.45956 0.33338 10.06246 -0.183251 -0.106689 -0.033565
0.04545 1.51931 10.20604 0.048669 -0.050122 0.022988
11.92540 1.50454 12.22182 -0.152378 -0.022714 0.009885
10.57381 1.51926 12.62220 0.129763 -0.045130 -0.146210
10.21260 1.93183 0.41908 -0.197971 0.018173 0.102719
11.18078 2.39821 1.30740 0.159321 0.023403 0.007553
12.52855 2.36477 0.93085 -0.156794 0.041073 0.143323
12.89740 1.92718 13.14754 0.189189 -0.047093 -0.135695
9.79079 3.39106 3.07286 -0.235325 0.144739 -0.099259
8.83613 4.03752 2.27157 0.305650 -0.203200 -0.004690
7.77493 4.71681 2.86476 -0.265316 0.190592 -0.005898
7.64189 4.76581 4.25050 0.182442 -0.109776 0.142702
8.59172 4.10186 5.04999 -0.320330 0.224931 -0.065300
9.64667 3.41945 4.46853 0.300386 -0.192011 -0.001013
5.40755 5.38978 5.41967 0.228870 0.404537 0.158852
5.13419 6.53420 6.37102 0.059352 0.079712 0.039083
6.24593 7.38994 6.36421 -0.109927 -0.260543 -0.143896
7.18549 6.89613 5.33345 0.314954 0.193094 -0.121732
6.39109 8.46643 7.23082 0.096194 0.240482 0.151144
5.32410 8.68079 8.09424 -0.054602 -0.125890 -0.079025
4.16806 7.89334 8.05114 0.096522 0.256535 0.146936
4.04380 6.79314 7.20423 -0.100376 -0.203935 -0.120706
3.16710 8.52265 8.96369 -0.037220 -0.027597 -0.010639
5.12812 9.78214 9.07167 -0.312385 -0.360953 -0.161208
3.06547 10.81593 10.04462 -0.208118 -0.119206 -0.128136
1.69731 10.96995 9.77291 0.234859 -0.021255 0.032521
1.03194 12.13857 10.12791 -0.206304 -0.025602 -0.047408
1.73142 13.21812 10.66958 0.212485 0.019725 0.074108
3.06455 13.02277 11.05714 -0.171366 -0.052848 -0.079297
3.71902 11.82456 10.76878 0.195800 0.055631 0.089195
1.49184 3.67097 10.06698 0.009800 0.013386 -0.085322
0.09190 3.09273 10.21761 0.026696 -0.047600 -0.064605
12.56603 3.61471 9.23228 0.168605 0.202922 -0.289320
12.96807 4.32955 8.14856 -0.161734 -0.218112 0.318920
0.90371 4.55204 7.87491 0.130259 0.042923 -0.077528
1.86210 4.21063 8.76739 -0.137461 -0.036569 0.022898
11.07915 5.88996 7.94317 -0.101386 -0.036884 0.188936
10.87187 7.01586 7.02908 0.009406 -0.159425 0.188769
11.51530 6.72637 5.82133 0.062192 0.141030 -0.381558
12.30549 5.48097 6.00206 -0.388336 0.329876 0.309889
11.39069 7.55414 4.70191 0.058741 -0.241762 0.300225
10.63406 8.69568 4.92567 -0.051694 0.180250 -0.202043
10.11266 9.03259 6.17231 -0.026584 -0.183013 0.456172
10.18948 8.19359 7.27938 -0.017276 0.266714 -0.340189
9.33384 10.28131 6.05753 0.362324 -0.394379 -0.580517
10.09985 9.67898 3.94690 -0.017682 0.021065 0.053554
8.61627 11.71042 4.17567 0.056188 -0.335655 -0.122341
7.82375 11.58881 3.03075 -0.167881 0.399263 0.000272
7.02507 12.66629 2.62342 0.155448 -0.430587 -0.057373
7.03046 0.37498 3.33801 -0.037820 0.268844 0.123194
7.86790 0.50830 4.45060 0.167007 -0.353459 -0.003378
8.66526 12.91272 4.88044 -0.133646 0.461957 0.076164
5.58257 1.73461 1.94653 0.008199 -0.005503 0.168991
4.39519 2.46147 2.05690 -0.091277 0.057843 -0.271920
3.75215 2.87096 0.88609 0.038263 -0.021572 0.352805
4.27842 2.58281 13.10724 -0.059813 0.033838 -0.324868
5.46145 1.85154 13.01985 0.099051 -0.059972 0.300897
6.13540 1.41603 0.70753 -0.082168 0.052094 -0.311641
12.06025 6.91289 10.96712 0.209236 0.023465 0.178509
3.39809 8.49505 1.85968 -0.073654 -0.016096 -0.139982
6.18675 2.17125 8.83864 0.037469 0.051475 0.048634
8.40113 7.47071 12.37934 0.040737 0.001165 0.012774
13.38995 13.02794 4.42735 -0.027352 -0.015034 -0.011729
12.28120 1.07900 10.90557 0.057257 0.043354 0.052276
6.71988 5.64543 4.91140 0.000001 -0.008556 -0.014053
3.76827 9.68940 9.50430 -0.000768 0.030555 0.015094
12.04615 5.05447 7.34789 0.016176 -0.053578 0.048921
9.31117 10.59011 4.69175 -0.017113 0.075910 0.002681
3.78347 11.11171 6.74284 -0.000883 0.103743 0.082432
12.17528 4.89580 12.12697 0.120987 0.240998 -0.035568
12.52884 9.02036 10.08807 0.179159 -0.629332 0.548497
3.10107 6.23877 2.46316 -0.143215 0.620495 -0.495576
3.32258 10.49603 0.62901 -0.069979 -0.218853 -0.001615
12.25621 11.50940 12.67093 -0.047692 -0.000911 -0.044396
7.76768 1.06910 10.18675 -0.197590 0.357784 -0.093525
4.79370 3.84732 7.98356 0.257747 -0.095709 0.244781
9.76308 5.77526 13.29666 -0.282873 0.099525 -0.228112
6.48285 8.45031 11.42154 0.150466 -0.188027 0.036426
10.93470 2.77599 2.62152 0.026276 -0.031975 -0.031559
11.94856 11.30027 5.08041 -0.135179 -0.219340 -0.029592
1.50663 1.28687 4.57765 -0.295797 -0.265412 0.180845
10.34836 13.33981 10.34553 0.102913 0.065400 -0.003395
2.25340 3.74686 11.03659 0.022906 -0.006083 0.060222
1.23440 1.03548 10.84269 -0.087761 0.034006 -0.022090
4.71221 4.44594 5.13106 -0.260396 -0.333722 -0.102933
8.18478 7.45659 4.89105 -0.267026 -0.147186 0.118311
2.02735 8.12244 9.17408 0.025041 0.018630 0.006034
5.93600 10.61731 9.41293 0.299179 0.301625 0.114700
6.20165 1.44786 3.15035 -0.007875 -0.005589 -0.029261
10.52350 5.68593 9.02504 0.128666 0.010919 -0.189647
13.05251 4.92171 5.22905 0.294994 -0.229577 -0.317646
8.78274 10.89511 6.95570 -0.284274 0.306087 0.473549
10.24114 9.69428 2.73928 -0.011462 0.025771 -0.024130
1.34929 9.94665 11.94106 -0.029294 -0.041014 -0.010036
1.04229 5.26493 0.48192 0.035443 0.085592 -0.008077
5.23019 10.36912 2.43633 -0.041055 -0.004627 0.081123
5.38486 11.63530 4.57231 0.005728 -0.023750 -0.042229
2.21543 9.22489 6.21366 0.034917 0.001916 -0.064843
2.07288 7.94708 4.07997 0.001443 0.023646 0.045176
6.49621 11.58519 6.73093 0.015470 0.024519 0.007025
7.51919 0.10729 7.70680 -0.065621 -0.004105 0.003363
3.60958 1.74507 8.49978 -0.023979 -0.005657 -0.002796
2.58042 13.16822 7.52800 0.089778 0.019380 0.004104
5.36842 6.21870 9.70375 0.073548 -0.053344 0.039832
8.93920 3.32829 11.86700 -0.067796 0.050158 -0.036468
10.28906 7.69241 0.79988 -0.004303 0.065589 -0.061890
12.03234 9.43267 0.87198 0.018673 -0.034744 0.051156
10.14409 11.51613 11.06762 0.008020 -0.071883 0.050202
8.40464 9.76874 10.96146 -0.023737 0.033428 -0.054788
1.24624 11.84732 0.13363 0.007493 0.004473 0.016050
1.81047 12.54221 2.45384 -0.051277 -0.002474 -0.022180
11.07740 13.07520 3.28068 -0.003849 -0.003062 -0.023143
10.51572 12.28033 1.00833 0.060980 0.007073 0.025224
1.47632 1.85499 7.61215 -0.030665 -0.033909 -0.041288
10.92417 12.24210 7.73873 0.028131 0.040147 0.039185
9.80897 1.14539 11.94303 -0.007721 0.002214 0.024345
9.16264 1.89338 0.71654 0.064660 0.000952 -0.024954
13.28563 2.68568 1.64895 0.002962 -0.012215 -0.024386
0.48714 1.88920 12.89072 -0.079730 0.001508 0.025763
8.97072 4.07088 1.19288 -0.038820 0.017152 0.024752
7.05478 5.25235 2.24008 0.048916 -0.035220 0.028152
8.49915 4.15442 6.13666 0.024937 -0.019162 0.022660
10.39942 2.91384 5.08070 -0.062600 0.043390 -0.035788
7.26650 9.12080 7.24285 -0.070844 -0.078193 -0.022931
3.14756 6.17200 7.18327 0.058110 0.070079 0.019221
1.12527 10.16858 9.31460 -0.033174 -0.013409 -0.008300
13.43081 12.16061 9.96733 0.076889 0.002160 0.012741
3.59065 0.35460 11.53956 0.026177 0.003495 0.010855
4.76119 11.70846 11.06224 -0.068431 -0.009220 -0.025310
13.22993 3.39311 11.22345 -0.017151 -0.004593 0.093800
11.51042 3.45018 9.43078 -0.073698 -0.022885 0.032778
1.17923 5.02916 6.93269 -0.012987 -0.013280 0.026433
2.91258 4.42620 8.59000 0.068974 0.012187 -0.023688
11.82663 7.29881 3.73787 -0.001938 0.022745 -0.076374
9.73807 8.44485 8.23695 -0.012745 -0.026263 0.076551
7.80197 10.65406 2.47651 0.005182 -0.074722 -0.026361
6.37168 12.54447 1.76049 -0.009812 0.044511 0.020082
7.85442 1.44116 5.00582 -0.011002 0.066616 0.021153
9.29493 13.01405 5.76294 0.000684 -0.047133 -0.027676
4.00600 2.71083 3.04324 -0.002968 0.005645 0.051426
2.83233 3.45169 0.96792 -0.003012 0.011828 -0.030157
5.88064 1.57211 12.05556 0.006985 -0.008292 -0.068194
7.07110 0.86579 0.62618 0.014528 -0.004882 0.025744
11.27779 6.65917 10.35897 -0.060174 -0.007901 -0.068363
3.75893 2.90787 12.20415 0.031437 -0.028692 0.084840
-----------------------------------------------------------------------------------
total drift: -0.031035 -0.045248 0.032597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4159022404 eV
energy without entropy= -1428.4654059387 energy(sigma->0) = -1428.43240347
d Force =-0.5799103E-01[-0.160E+00, 0.441E-01] d Energy =-0.5830134E-01 0.310E-03
d Force = 0.7573754E+01[ 0.707E+01, 0.808E+01] d Ewald = 0.7573164E+01 0.590E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.058301 1 .order 0.057991 -0.044059 0.160041
(g-gl).g = 0.441E-01 g.g = 0.441E-01 gl.gl = 0.000E+00
g(Force) = 0.441E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.21433 (harmonic = 0.21587) maximal distance =0.00179287
next E = -1428.478922 (d E = -0.00472)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.5477630E-01 (-0.4690246E+00)
number of electron 692.0000041 magnetization
augmentation part 29.5040124 magnetization
free energy = -0.142847068597E+04 energy without entropy= -0.142851759120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1116502E-01 (-0.1719263E-01)
number of electron 692.0000041 magnetization
augmentation part 29.5044173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8571
0.8571
free energy = -0.142848185099E+04 energy without entropy= -0.142853057372E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2078911E-02 (-0.6750434E-03)
number of electron 692.0000041 magnetization
augmentation part 29.5037952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
0.8997 1.5000
free energy = -0.142847977208E+04 energy without entropy= -0.142852718476E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.8281886E-03 (-0.3505959E-03)
number of electron 692.0000041 magnetization
augmentation part 29.5047840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.0710 0.9888 0.7180
free energy = -0.142847894389E+04 energy without entropy= -0.142852666256E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.2046852E-04 (-0.9115480E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5037783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
2.3127 1.1089 1.1089 0.6630
free energy = -0.142847892342E+04 energy without entropy= -0.142852632161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2196226E-05 (-0.1194785E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5038183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.2717 1.2665 1.2665 0.6871 0.9131
free energy = -0.142847892123E+04 energy without entropy= -0.142852625244E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.4398906E-05 (-0.2035472E-05)
number of electron 692.0000041 magnetization
augmentation part 29.5038183 magnetization
free energy = -0.142847891683E+04 energy without entropy= -0.142852621905E+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 -57.1276 2 -55.2156 3 -55.2360 4 -57.1485 5 -55.0751
6 -55.2837 7 -55.3009 8 -55.1821 9 -57.2237 10 -57.2430
11 -55.3530 12 -54.4304 13 -54.3138 14 -55.8636 15 -54.3660
16 -54.4817 17 -55.6799 18 -54.2596 19 -54.3574 20 -55.4073
21 -54.4109 22 -54.2479 23 -57.4109 24 -55.5219 25 -55.5193
26 -57.4572 27 -55.4194 28 -55.5268 29 -55.4900 30 -55.3370
31 -57.3807 32 -57.4361 33 -55.2997 34 -54.0997 35 -54.0501
36 -55.4061 37 -53.8532 38 -54.1206 39 -55.5573 40 -54.1256
41 -54.2934 42 -55.2413 43 -54.2553 44 -54.1120 45 -57.2932
46 -55.3226 47 -55.4020 48 -57.2855 49 -55.2690 50 -55.4705
51 -55.2442 52 -55.1895 53 -56.9298 54 -57.4786 55 -55.3598
56 -54.1940 57 -54.2804 58 -55.6861 59 -54.1670 60 -54.2615
61 -55.9660 62 -54.3699 63 -54.5481 64 -55.3954 65 -54.6559
66 -54.4970 67 -57.2101 68 -55.3853 69 -55.3878 70 -57.2727
71 -55.2272 72 -55.3312 73 -55.3778 74 -55.3070 75 -57.3184
76 -57.1671 77 -55.3072 78 -54.1658 79 -54.2166 80 -55.7434
81 -54.1326 82 -54.1850 83 -56.4267 84 -55.0034 85 -54.9994
86 -56.0134 87 -55.1627 88 -54.6001 89 -57.8503 90 -55.5796
91 -55.5847 92 -57.6979 93 -55.3947 94 -55.4234 95 -55.4026
96 -55.3844 97 -57.3314 98 -57.2774 99 -55.4343 100 -54.5338
101 -54.4234 102 -55.8515 103 -54.3046 104 -54.5097 105 -55.4511
106 -53.7800 107 -53.8405 108 -53.6421 109 -53.9736 110 -54.0370
111 -70.2654 112 -70.6089 113 -70.9013 114 -70.8577 115 -70.6719
116 -70.5435 117 -70.5839 118 -70.6799 119 -71.1678 120 -70.7787
121 -77.2539 122 -75.8158 123 -75.7837 124 -75.9173 125 -75.9736
126 -76.8330 127 -76.0746 128 -76.1703 129 -76.1155 130 -76.1335
131 -77.2818 132 -76.0705 133 -75.9179 134 -75.5114 135 -75.7345
136 -77.1812 137 -75.8377 138 -76.0013 139 -76.0021 140 -75.8721
141 -77.1240 142 -76.6773 143 -76.4275 144 -76.0554 145 -75.9752
146 -37.9414 147 -38.0938 148 -37.6060 149 -37.6182 150 -37.7368
151 -37.7506 152 -37.4697 153 -37.4920 154 -37.7332 155 -37.6338
156 -38.3862 157 -38.1913 158 -37.2669 159 -37.3971 160 -36.9367
161 -37.2663 162 -37.3088 163 -37.3994 164 -37.5527 165 -37.4126
166 -38.2668 167 -38.0952 168 -37.2273 169 -37.6961 170 -37.3891
171 -37.4127 172 -37.6028 173 -37.7060 174 -38.0175 175 -37.8497
176 -38.1553 177 -38.2432 178 -37.2501 179 -37.6566 180 -37.3572
181 -37.1855 182 -37.8451 183 -38.0955 184 -38.1748 185 -37.7326
186 -38.3160 187 -38.3526 188 -37.6881 189 -37.7314 190 -37.5848
191 -37.7993 192 -36.8757 193 -37.0315 194 -37.3308 195 -37.5672
196 -39.8500 197 -36.8035
E-fermi : -0.3716 XC(G=0): -7.3714 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9698 2.00000
2 -22.6554 2.00000
3 -22.6280 2.00000
4 -22.6057 2.00000
5 -22.5852 2.00000
6 -22.5587 2.00000
7 -22.5527 2.00000
8 -22.5185 2.00000
9 -22.4458 2.00000
10 -22.4208 2.00000
11 -22.3780 2.00000
12 -22.3755 2.00000
13 -22.3294 2.00000
14 -22.2471 2.00000
15 -22.2064 2.00000
16 -22.0785 2.00000
17 -22.0595 2.00000
18 -21.9655 2.00000
19 -21.9044 2.00000
20 -21.8677 2.00000
21 -21.8651 2.00000
22 -21.8446 2.00000
23 -21.7728 2.00000
24 -21.7104 2.00000
25 -21.4721 2.00000
26 -20.2704 2.00000
27 -19.9232 2.00000
28 -19.8642 2.00000
29 -19.8622 2.00000
30 -19.7436 2.00000
31 -19.7094 2.00000
32 -19.7048 2.00000
33 -19.6637 2.00000
34 -19.6172 2.00000
35 -19.3729 2.00000
36 -18.1524 2.00000
37 -18.0745 2.00000
38 -17.9413 2.00000
39 -17.8983 2.00000
40 -17.7405 2.00000
41 -17.2680 2.00000
42 -17.1076 2.00000
43 -17.0915 2.00000
44 -16.9534 2.00000
45 -16.8804 2.00000
46 -16.8198 2.00000
47 -16.7382 2.00000
48 -16.6641 2.00000
49 -16.5686 2.00000
50 -16.3873 2.00000
51 -16.0001 2.00000
52 -15.9327 2.00000
53 -15.8330 2.00000
54 -15.7252 2.00000
55 -15.6127 2.00000
56 -15.3350 2.00000
57 -15.2682 2.00000
58 -15.2147 2.00000
59 -15.0350 2.00000
60 -14.9830 2.00000
61 -14.9635 2.00000
62 -14.7619 2.00000
63 -14.7315 2.00000
64 -14.7002 2.00000
65 -14.3969 2.00000
66 -14.3231 2.00000
67 -14.2669 2.00000
68 -14.1991 2.00000
69 -14.1763 2.00000
70 -14.1511 2.00000
71 -14.0642 2.00000
72 -13.9981 2.00000
73 -13.9584 2.00000
74 -13.9444 2.00000
75 -13.9000 2.00000
76 -13.8427 2.00000
77 -13.6973 2.00000
78 -13.6329 2.00000
79 -13.4733 2.00000
80 -13.3608 2.00000
81 -13.0197 2.00000
82 -12.9031 2.00000
83 -12.8768 2.00000
84 -12.7455 2.00000
85 -12.6367 2.00000
86 -12.5350 2.00000
87 -12.5148 2.00000
88 -12.4775 2.00000
89 -12.4289 2.00000
90 -12.2706 2.00000
91 -12.1544 2.00000
92 -11.9866 2.00000
93 -11.9347 2.00000
94 -11.7158 2.00000
95 -11.6698 2.00000
96 -11.5943 2.00000
97 -11.4436 2.00000
98 -11.4313 2.00000
99 -11.3015 2.00000
100 -11.1865 2.00000
101 -11.1431 2.00000
102 -11.0503 2.00000
103 -11.0204 2.00000
104 -10.9693 2.00000
105 -10.9583 2.00000
106 -10.8741 2.00000
107 -10.8089 2.00000
108 -10.6672 2.00000
109 -10.6299 2.00000
110 -10.5525 2.00000
111 -10.5253 2.00000
112 -10.5021 2.00000
113 -10.4008 2.00000
114 -10.3520 2.00000
115 -10.3198 2.00000
116 -10.2497 2.00000
117 -10.2400 2.00000
118 -10.1817 2.00000
119 -10.1600 2.00000
120 -10.0876 2.00000
121 -10.0341 2.00000
122 -9.9787 2.00000
123 -9.8944 2.00000
124 -9.7767 2.00000
125 -9.6872 2.00000
126 -9.5550 2.00000
127 -9.4530 2.00000
128 -9.3946 2.00000
129 -9.3070 2.00000
130 -9.1922 2.00000
131 -9.1494 2.00000
132 -9.0904 2.00000
133 -9.0751 2.00000
134 -9.0174 2.00000
135 -8.9297 2.00000
136 -8.8367 2.00000
137 -8.7899 2.00000
138 -8.7755 2.00000
139 -8.7582 2.00000
140 -8.6897 2.00000
141 -8.6767 2.00000
142 -8.4514 2.00000
143 -8.3797 2.00000
144 -8.3360 2.00000
145 -8.2594 2.00000
146 -8.1228 2.00000
147 -8.0849 2.00000
148 -8.0483 2.00000
149 -7.9933 2.00000
150 -7.8773 2.00000
151 -7.8413 2.00000
152 -7.8224 2.00000
153 -7.7733 2.00000
154 -7.7558 2.00000
155 -7.6847 2.00000
156 -7.6484 2.00000
157 -7.5984 2.00000
158 -7.5496 2.00000
159 -7.5031 2.00000
160 -7.3995 2.00000
161 -7.3694 2.00000
162 -7.3238 2.00000
163 -7.2742 2.00000
164 -7.1955 2.00000
165 -7.1765 2.00000
166 -7.1388 2.00000
167 -7.1164 2.00000
168 -7.1061 2.00000
169 -7.0932 2.00000
170 -7.0789 2.00000
171 -7.0319 2.00000
172 -7.0069 2.00000
173 -6.9957 2.00000
174 -6.9748 2.00000
175 -6.9374 2.00000
176 -6.9115 2.00000
177 -6.8865 2.00000
178 -6.8633 2.00000
179 -6.8294 2.00000
180 -6.7967 2.00000
181 -6.7889 2.00000
182 -6.7697 2.00000
183 -6.7218 2.00000
184 -6.7140 2.00000
185 -6.6671 2.00000
186 -6.6666 2.00000
187 -6.6417 2.00000
188 -6.6172 2.00000
189 -6.5652 2.00000
190 -6.5506 2.00000
191 -6.5036 2.00000
192 -6.4578 2.00000
193 -6.4378 2.00000
194 -6.4171 2.00000
195 -6.3729 2.00000
196 -6.3604 2.00000
197 -6.3536 2.00000
198 -6.3353 2.00000
199 -6.3144 2.00000
200 -6.2661 2.00000
201 -6.2500 2.00000
202 -6.2028 2.00000
203 -6.1696 2.00000
204 -6.1539 2.00000
205 -6.1196 2.00000
206 -6.1000 2.00000
207 -6.0831 2.00000
208 -6.0706 2.00000
209 -6.0247 2.00000
210 -5.9975 2.00000
211 -5.9828 2.00000
212 -5.9694 2.00000
213 -5.9244 2.00000
214 -5.9159 2.00000
215 -5.8927 2.00000
216 -5.8832 2.00000
217 -5.8663 2.00000
218 -5.8438 2.00000
219 -5.8273 2.00000
220 -5.8005 2.00000
221 -5.7767 2.00000
222 -5.7490 2.00000
223 -5.7266 2.00000
224 -5.6871 2.00000
225 -5.6676 2.00000
226 -5.6584 2.00000
227 -5.6175 2.00000
228 -5.5937 2.00000
229 -5.5525 2.00000
230 -5.5264 2.00000
231 -5.5063 2.00000
232 -5.4937 2.00000
233 -5.4913 2.00000
234 -5.4349 2.00000
235 -5.4237 2.00000
236 -5.3770 2.00000
237 -5.3542 2.00000
238 -5.3307 2.00000
239 -5.3018 2.00000
240 -5.2820 2.00000
241 -5.2589 2.00000
242 -5.2284 2.00000
243 -5.2149 2.00000
244 -5.1852 2.00000
245 -5.1631 2.00000
246 -5.1500 2.00000
247 -5.0930 2.00000
248 -5.0817 2.00000
249 -5.0647 2.00000
250 -5.0609 2.00000
251 -5.0278 2.00000
252 -4.9879 2.00000
253 -4.9539 2.00000
254 -4.9388 2.00000
255 -4.9097 2.00000
256 -4.8919 2.00000
257 -4.8269 2.00000
258 -4.8169 2.00000
259 -4.7916 2.00000
260 -4.7584 2.00000
261 -4.7459 2.00000
262 -4.7111 2.00000
263 -4.6677 2.00000
264 -4.6190 2.00000
265 -4.6028 2.00000
266 -4.5353 2.00000
267 -4.4615 2.00000
268 -4.3730 2.00000
269 -4.3257 2.00000
270 -4.2899 2.00000
271 -4.2644 2.00000
272 -4.1253 2.00000
273 -4.1207 2.00000
274 -4.0866 2.00000
275 -4.0584 2.00000
276 -3.9703 2.00000
277 -3.9663 2.00000
278 -3.8388 2.00000
279 -3.7863 2.00000
280 -3.6819 2.00000
281 -3.5761 2.00000
282 -3.5359 2.00000
283 -3.4305 2.00000
284 -3.4123 2.00000
285 -3.4003 2.00000
286 -3.3899 2.00000
287 -3.2600 2.00000
288 -3.1123 2.00000
289 -3.0416 2.00000
290 -2.9648 2.00000
291 -2.9163 2.00000
292 -2.8812 2.00000
293 -2.8456 2.00000
294 -2.8418 2.00000
295 -2.8252 2.00000
296 -2.7894 2.00000
297 -2.7562 2.00000
298 -2.7319 2.00000
299 -2.7190 2.00000
300 -2.6532 2.00000
301 -2.6114 2.00000
302 -2.6073 2.00000
303 -2.5743 2.00000
304 -2.5408 2.00000
305 -2.4901 2.00000
306 -2.4699 2.00000
307 -2.4498 2.00000
308 -2.3671 2.00000
309 -2.3546 2.00000
310 -2.3469 2.00000
311 -2.3291 2.00000
312 -2.3044 2.00000
313 -2.2792 2.00000
314 -2.2684 2.00000
315 -2.2107 2.00000
316 -2.1958 2.00000
317 -2.1681 2.00000
318 -2.0533 2.00000
319 -1.9672 2.00000
320 -1.9130 2.00000
321 -1.8734 2.00000
322 -1.8384 2.00000
323 -1.8274 2.00000
324 -1.7906 2.00000
325 -1.7795 2.00000
326 -1.7666 2.00000
327 -1.7495 2.00000
328 -1.7193 2.00000
329 -1.6591 2.00000
330 -1.6224 2.00000
331 -1.6166 2.00000
332 -1.5367 2.00000
333 -1.5244 2.00000
334 -1.4829 2.00000
335 -1.4757 2.00000
336 -1.4435 2.00000
337 -1.4262 2.00000
338 -1.3879 2.00000
339 -1.3798 2.00000
340 -1.2920 2.00000
341 -1.1844 2.00000
342 -0.8856 2.00169
343 -0.7098 2.03789
344 -0.6289 2.06984
345 -0.5288 1.97273
346 -0.5111 1.91786
347 0.5054 -0.00000
348 0.6185 -0.00000
349 0.8130 -0.00000
350 0.8721 -0.00000
351 1.0488 -0.00000
352 1.1812 -0.00000
353 1.6304 -0.00000
354 1.6425 -0.00000
355 1.7934 -0.00000
356 1.8167 -0.00000
357 1.8678 -0.00000
358 1.9359 -0.00000
359 1.9489 -0.00000
360 2.1391 -0.00000
361 2.2020 -0.00000
362 2.7084 -0.00000
363 2.9416 -0.00000
364 3.0339 -0.00000
365 3.0495 -0.00000
366 3.0942 -0.00000
367 3.1881 -0.00000
368 3.2096 -0.00000
369 3.2486 -0.00000
370 3.3309 -0.00000
371 3.3466 -0.00000
372 3.3790 -0.00000
373 3.4085 -0.00000
374 3.4961 -0.00000
375 3.5665 -0.00000
376 3.5727 -0.00000
377 3.6092 -0.00000
378 3.6343 -0.00000
379 3.7121 -0.00000
380 3.8070 -0.00000
381 3.8412 -0.00000
382 4.0160 -0.00000
383 4.1021 -0.00000
384 4.1998 -0.00000
385 4.4297 -0.00000
386 4.5920 -0.00000
387 4.6228 -0.00000
388 4.6524 -0.00000
389 4.6731 -0.00000
390 4.6923 -0.00000
391 4.7487 -0.00000
392 4.7771 -0.00000
393 4.8171 -0.00000
394 4.8471 -0.00000
395 4.8909 -0.00000
396 4.9672 0.00000
397 4.9826 0.00000
398 5.0087 0.00000
399 5.0285 0.00000
400 5.0558 0.00000
401 5.0734 0.00000
402 5.1220 0.00000
403 5.1325 0.00000
404 5.1621 0.00000
405 5.2503 0.00000
406 5.2775 0.00000
407 5.4033 0.00000
408 5.4514 0.00000
409 5.5014 0.00000
410 5.5627 0.00000
411 5.6385 0.00000
412 5.7001 0.00000
413 5.7371 0.00000
414 5.8306 0.00000
415 5.9072 0.00000
416 5.9794 0.00000
417 6.0191 0.00000
418 6.1162 0.00000
419 6.1826 0.00000
420 6.2059 0.00000
421 6.2483 0.00000
422 6.3059 0.00000
423 6.3585 0.00000
424 6.3923 0.00000
425 6.4027 0.00000
426 6.4624 0.00000
427 6.5444 0.00000
428 6.5912 0.00000
429 6.6256 0.00000
430 6.7028 0.00000
431 6.7300 0.00000
432 6.7472 0.00000
433 6.7634 0.00000
434 6.8135 0.00000
435 6.8236 0.00000
436 6.8779 0.00000
437 6.9149 0.00000
438 6.9497 0.00000
439 6.9692 0.00000
440 7.0141 0.00000
441 7.0338 0.00000
442 7.0603 0.00000
443 7.1094 0.00000
444 7.1622 0.00000
445 7.1697 0.00000
446 7.2056 0.00000
447 7.2309 0.00000
448 7.2677 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.005 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.005 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.140 -4.366 -0.447 -0.035 -0.318 -0.104 -0.004 -0.071
-4.366 2.238 0.283 0.054 0.243 0.067 0.003 0.046
-0.447 0.283 1.887 -0.200 0.246 0.204 -0.039 0.035
-0.035 0.054 -0.200 1.400 0.209 -0.039 0.119 0.027
-0.318 0.243 0.246 0.209 1.529 0.035 0.027 0.131
-0.104 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.004 0.003 -0.039 0.119 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 900.29908 900.29908 900.29908
Ewald -3819.77997 75.39290 -2993.38403 -207.58990 2270.12625 1113.82622
Hartree 5989.53403 9646.40188 6507.32339 -326.07230 1152.97922 203.64716
E(xc) -2772.40994 -2774.28282 -2772.06387 0.98434 5.90803 4.88014
Local -10804.71166-18448.62992-12207.29446 560.31144 -3350.19567 -1237.99268
n-local -1259.96505 -1258.50449 -1257.66084 -7.93444 0.60324 -5.20749
augment 137.08560 139.34662 140.84252 -0.37956 2.22568 0.26227
Kinetic 11610.18757 11702.73351 11661.90427 -18.64359 -88.79112 -74.86378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7603458 -17.2432483 -20.0339422 0.6760008 -7.1443661 4.5518385
in kB -12.9519021 -11.3020726 -13.1312306 0.4430842 -4.6827688 2.9834987
external PRESSURE = -12.4617351 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.493E+02 -.129E+02 -.769E+02 0.529E+02 0.140E+02 0.792E+02 -.354E+01 -.114E+01 -.226E+01 0.341E-03 0.385E-02 -.339E-02
-.555E+02 0.709E+02 -.959E+02 0.560E+02 -.716E+02 0.964E+02 -.503E+00 0.657E+00 -.569E+00 0.258E-03 0.242E-02 -.228E-02
-.519E+02 -.257E+02 -.188E+02 0.525E+02 0.267E+02 0.186E+02 -.644E+00 -.107E+01 0.197E+00 -.818E-04 0.215E-03 -.302E-02
-.292E+02 -.351E+01 -.355E+01 0.328E+02 0.445E+01 0.613E+01 -.358E+01 -.817E+00 -.267E+01 0.881E-03 0.114E-02 -.376E-02
-.539E+02 -.758E+02 -.519E+01 0.540E+02 0.792E+02 0.352E+01 -.170E+00 -.338E+01 0.164E+01 0.120E-02 0.539E-03 -.189E-02
-.593E+02 -.868E+01 0.146E+01 0.588E+02 0.918E+01 -.260E+01 0.524E+00 -.488E+00 0.112E+01 0.118E-02 0.264E-03 0.537E-03
-.394E+02 0.110E+03 -.437E+02 0.390E+02 -.111E+03 0.434E+02 0.491E+00 0.111E+01 0.311E+00 0.202E-02 0.209E-02 0.159E-02
-.360E+02 0.149E+03 -.125E+03 0.358E+02 -.152E+03 0.126E+03 0.271E+00 0.292E+01 -.116E+01 0.870E-03 0.209E-02 -.206E-03
-.959E+01 0.691E+02 0.262E+02 0.707E+01 -.700E+02 -.296E+02 0.254E+01 0.760E+00 0.352E+01 0.235E-02 0.132E-02 0.286E-02
-.435E+02 0.226E+02 0.229E+02 0.406E+02 -.245E+02 -.258E+02 0.289E+01 0.193E+01 0.288E+01 0.147E-02 -.175E-02 0.259E-02
-.332E+02 0.232E+02 0.855E+01 0.345E+02 -.207E+02 -.297E+01 -.130E+01 -.253E+01 -.554E+01 0.525E-03 -.154E-02 0.117E-02
-.966E+02 -.436E+02 0.116E+03 0.981E+02 0.443E+02 -.117E+03 -.152E+01 -.705E+00 0.127E+01 -.122E-02 -.339E-02 0.264E-03
-.605E+02 -.901E+02 0.923E+02 0.625E+02 0.916E+02 -.929E+02 -.195E+01 -.146E+01 0.607E+00 -.234E-02 -.284E-02 0.144E-02
0.364E+02 -.363E+01 0.101E+03 -.365E+02 0.403E+00 -.107E+03 0.962E-01 0.324E+01 0.672E+01 -.797E-03 -.216E-02 -.152E-03
0.147E+03 0.606E+02 -.479E+01 -.148E+03 -.612E+02 0.585E+01 0.135E+01 0.634E+00 -.103E+01 0.256E-03 -.774E-03 0.137E-02
0.129E+03 0.996E+02 0.440E+01 -.130E+03 -.101E+03 -.439E+01 0.147E+01 0.906E+00 -.119E-01 0.158E-02 -.927E-03 -.264E-04
-.126E+02 -.721E+02 0.709E+02 0.162E+02 0.787E+02 -.692E+02 -.362E+01 -.654E+01 -.173E+01 -.276E-02 -.377E-02 0.612E-06
-.103E+03 0.936E+01 0.626E+02 0.105E+03 -.110E+02 -.629E+02 -.197E+01 0.163E+01 0.287E+00 -.352E-02 -.223E-02 0.280E-03
-.139E+03 -.173E+02 0.234E+02 0.142E+03 0.169E+02 -.238E+02 -.224E+01 0.424E+00 0.339E+00 -.191E-02 -.264E-03 0.916E-03
-.264E+02 -.268E+01 0.367E+02 0.238E+02 -.268E+01 -.398E+02 0.254E+01 0.536E+01 0.316E+01 -.188E-02 0.302E-04 0.975E-03
0.624E+02 -.837E+02 0.131E+02 -.638E+02 0.846E+02 -.124E+02 0.146E+01 -.847E+00 -.729E+00 -.103E-02 -.105E-02 0.895E-03
0.914E+02 -.599E+02 0.643E+02 -.934E+02 0.599E+02 -.643E+02 0.200E+01 -.706E-01 0.504E-01 -.231E-02 -.233E-02 0.611E-03
-.342E+02 -.170E+02 -.261E+02 0.351E+02 0.205E+02 0.285E+02 -.904E+00 -.354E+01 -.233E+01 -.695E-03 -.222E-03 -.820E-03
-.430E+02 0.295E+02 -.467E+02 0.440E+02 -.295E+02 0.476E+02 -.967E+00 -.412E-01 -.931E+00 -.413E-03 0.259E-03 -.140E-02
0.354E+02 -.467E+02 -.108E+02 -.358E+02 0.478E+02 0.112E+02 0.478E+00 -.111E+01 -.349E+00 0.456E-03 -.326E-03 -.109E-02
-.295E+02 -.312E+02 -.231E+02 0.310E+02 0.342E+02 0.260E+02 -.156E+01 -.295E+01 -.298E+01 -.466E-03 -.181E-03 -.119E-02
0.106E+03 -.640E+02 -.298E+01 -.108E+03 0.658E+02 0.171E+01 0.229E+01 -.178E+01 0.126E+01 -.412E-03 0.131E-02 -.142E-02
0.988E+02 -.193E+02 -.289E+02 -.997E+02 0.193E+02 0.281E+02 0.906E+00 -.118E-03 0.757E+00 0.845E-03 0.856E-03 0.398E-03
0.287E+02 0.530E+02 -.660E+02 -.283E+02 -.543E+02 0.659E+02 -.406E+00 0.125E+01 0.119E+00 -.234E-03 0.170E-02 -.552E-04
-.469E+02 0.831E+02 -.773E+02 0.493E+02 -.853E+02 0.789E+02 -.246E+01 0.212E+01 -.167E+01 0.182E-03 0.485E-03 -.587E-03
0.832E+02 0.268E+02 -.410E+02 -.852E+02 -.298E+02 0.385E+02 0.204E+01 0.297E+01 0.249E+01 -.988E-04 0.137E-02 0.906E-03
0.649E+02 0.188E+02 -.498E+02 -.662E+02 -.225E+02 0.480E+02 0.125E+01 0.373E+01 0.174E+01 0.268E-03 0.395E-03 0.748E-03
0.790E+02 -.549E+02 -.597E+02 -.748E+02 0.604E+02 0.606E+02 -.419E+01 -.551E+01 -.872E+00 -.541E-03 -.272E-03 -.302E-03
0.264E+02 0.602E+02 -.142E+03 -.260E+02 -.615E+02 0.145E+03 -.423E+00 0.129E+01 -.249E+01 -.551E-03 -.795E-03 0.999E-03
-.405E+02 0.553E+02 -.126E+03 0.416E+02 -.558E+02 0.127E+03 -.108E+01 0.457E+00 -.148E+01 0.213E-03 0.298E-03 -.931E-03
0.705E+02 0.123E+02 -.302E+01 -.759E+02 -.170E+02 0.280E+01 0.539E+01 0.470E+01 0.246E+00 0.236E-02 -.209E-03 -.118E-02
0.117E+03 -.860E+02 0.768E+02 -.117E+03 0.886E+02 -.789E+02 0.639E+00 -.259E+01 0.214E+01 0.161E-02 -.611E-04 -.133E-02
0.135E+03 -.805E+02 0.652E+02 -.136E+03 0.815E+02 -.673E+02 0.108E+01 -.975E+00 0.206E+01 0.452E-03 -.135E-02 0.201E-03
-.419E+02 -.804E+01 -.550E+02 0.436E+02 0.103E+02 0.614E+02 -.169E+01 -.223E+01 -.638E+01 0.121E-02 -.108E-02 -.258E-02
-.163E+03 0.347E+01 0.227E+01 0.165E+03 -.412E+01 -.342E+01 -.204E+01 0.641E+00 0.115E+01 0.157E-02 -.480E-03 -.155E-02
-.189E+03 -.175E+02 -.243E+02 0.191E+03 0.171E+02 0.244E+02 -.217E+01 0.380E+00 -.122E+00 0.258E-02 -.367E-03 0.110E-02
-.772E+02 -.294E+02 0.197E+02 0.765E+02 0.284E+02 -.262E+02 0.708E+00 0.101E+01 0.650E+01 0.175E-02 -.329E-03 0.185E-02
0.801E+02 -.499E+02 -.394E+02 -.815E+02 0.504E+02 0.401E+02 0.143E+01 -.496E+00 -.656E+00 0.157E-02 -.483E-03 0.903E-03
0.129E+03 -.917E+01 -.148E+02 -.131E+03 0.941E+01 0.145E+02 0.212E+01 -.248E+00 0.303E+00 0.307E-03 -.110E-02 -.845E-03
-.296E+02 -.837E+01 -.365E+02 0.294E+02 0.104E+02 0.404E+02 0.267E+00 -.196E+01 -.386E+01 0.315E-02 0.216E-03 0.106E-02
0.484E+02 0.300E+02 0.861E+01 -.492E+02 -.303E+02 -.763E+01 0.831E+00 0.303E+00 -.951E+00 0.226E-02 -.630E-03 0.135E-02
-.514E+02 -.612E+02 0.580E+02 0.520E+02 0.622E+02 -.575E+02 -.626E+00 -.990E+00 -.512E+00 0.120E-02 -.945E-03 0.406E-03
-.399E+02 -.478E+02 0.126E+02 0.392E+02 0.485E+02 -.852E+01 0.783E+00 -.670E+00 -.411E+01 0.203E-02 -.250E-04 0.823E-03
-.101E+03 -.791E+02 0.995E+02 0.104E+03 0.809E+02 -.997E+02 -.241E+01 -.186E+01 0.106E+00 0.877E-03 -.719E-03 0.121E-02
-.191E+02 -.182E+02 0.919E+02 0.199E+02 0.181E+02 -.925E+02 -.783E+00 0.707E-01 0.574E+00 0.179E-02 -.151E-02 0.159E-03
0.114E+03 0.448E+02 0.800E+02 -.115E+03 -.455E+02 -.803E+02 0.901E+00 0.702E+00 0.352E+00 0.232E-02 -.819E-03 0.954E-03
0.138E+03 0.828E+02 0.263E+02 -.140E+03 -.850E+02 -.260E+02 0.257E+01 0.226E+01 -.253E+00 0.252E-02 -.143E-02 0.621E-03
0.737E+02 0.288E+02 0.626E+02 -.725E+02 -.300E+02 -.662E+02 -.124E+01 0.115E+01 0.361E+01 0.186E-02 -.102E-02 -.791E-03
-.178E+02 -.444E+02 0.134E+02 0.168E+02 0.478E+02 -.179E+02 0.100E+01 -.341E+01 0.449E+01 0.181E-02 -.183E-02 -.260E-03
0.374E+02 -.159E+02 -.692E+02 -.391E+02 0.176E+02 0.749E+02 0.168E+01 -.175E+01 -.572E+01 0.121E-02 -.122E-02 -.239E-02
0.161E+03 0.214E+02 0.455E+01 -.163E+03 -.221E+02 -.605E+01 0.243E+01 0.731E+00 0.152E+01 0.332E-03 -.550E-03 -.134E-02
0.156E+03 0.153E+02 -.281E+02 -.158E+03 -.159E+02 0.278E+02 0.152E+01 0.616E+00 0.247E+00 -.707E-03 0.323E-03 -.108E-04
-.153E+02 -.384E+02 -.260E+02 0.170E+02 0.366E+02 0.187E+02 -.174E+01 0.179E+01 0.726E+01 0.150E-03 0.673E-03 0.107E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.125E+03 -.172E+01 -.720E+00 -.873E+00 0.670E-03 -.184E-03 0.633E-03
-.144E+03 -.394E+02 -.993E+02 0.146E+03 0.391E+02 0.997E+02 -.228E+01 0.269E+00 -.349E+00 0.189E-02 -.110E-02 -.142E-02
0.218E+01 -.259E+02 -.160E+02 -.818E+01 0.294E+02 0.184E+02 0.600E+01 -.346E+01 -.242E+01 -.123E-02 0.260E-02 0.101E-02
0.370E+02 -.376E+02 0.104E+03 -.374E+02 0.381E+02 -.107E+03 0.452E+00 -.542E+00 0.264E+01 -.248E-03 0.216E-02 0.128E-02
0.969E+02 -.621E+02 0.127E+03 -.978E+02 0.630E+02 -.128E+03 0.857E+00 -.910E+00 0.111E+01 -.135E-02 0.372E-02 0.898E-03
0.315E+02 0.401E+02 0.480E+02 -.279E+02 -.440E+02 -.510E+02 -.363E+01 0.391E+01 0.305E+01 -.215E-04 0.309E-02 0.572E-03
-.170E+02 0.501E+02 -.115E+03 0.169E+02 -.499E+02 0.115E+03 0.305E-01 -.205E+00 -.928E+00 -.688E-03 0.352E-02 0.372E-03
-.756E+02 0.535E+02 -.948E+02 0.766E+02 -.543E+02 0.959E+02 -.956E+00 0.777E+00 -.113E+01 0.170E-03 0.223E-02 0.782E-03
0.562E+02 -.267E+01 0.401E+02 -.578E+02 0.539E+01 -.373E+02 0.167E+01 -.267E+01 -.279E+01 0.748E-04 0.355E-02 -.110E-02
0.826E+02 0.513E+02 0.438E+02 -.837E+02 -.518E+02 -.434E+02 0.109E+01 0.579E+00 -.375E+00 -.556E-03 0.220E-02 -.177E-02
-.302E+02 -.228E+02 0.199E+02 0.304E+02 0.237E+02 -.192E+02 -.158E+00 -.974E+00 -.686E+00 -.748E-03 0.403E-03 -.219E-02
0.399E+02 -.960E+01 0.202E+02 -.423E+02 0.114E+02 -.171E+02 0.244E+01 -.174E+01 -.309E+01 0.104E-02 0.244E-02 -.164E-02
-.116E+03 -.437E+02 -.415E+01 0.119E+03 0.457E+02 0.408E+01 -.264E+01 -.210E+01 0.606E-01 -.104E-02 -.392E-03 -.172E-02
-.795E+02 0.186E+02 -.188E+02 0.806E+02 -.183E+02 0.185E+02 -.106E+01 -.285E+00 0.331E+00 -.218E-02 -.234E-03 -.180E-02
0.579E+02 0.924E+02 0.262E+00 -.584E+02 -.931E+02 -.994E+00 0.555E+00 0.785E+00 0.738E+00 -.200E-02 0.147E-02 -.126E-02
0.139E+03 0.957E+02 0.383E+02 -.141E+03 -.975E+02 -.385E+02 0.238E+01 0.177E+01 0.199E+00 -.174E-02 0.157E-02 -.170E-02
-.787E+01 0.746E+02 0.288E+01 0.103E+02 -.769E+02 -.557E+01 -.249E+01 0.224E+01 0.269E+01 -.302E-02 0.849E-03 -.142E-02
-.525E+02 0.454E+02 -.419E+02 0.537E+02 -.483E+02 0.390E+02 -.118E+01 0.286E+01 0.291E+01 -.349E-02 -.225E-03 -.773E-03
-.193E+02 0.110E+01 -.747E+02 0.163E+02 0.422E+01 0.768E+02 0.299E+01 -.533E+01 -.211E+01 -.241E-02 -.288E-03 -.100E-02
0.768E+02 0.652E+02 0.533E+02 -.786E+02 -.668E+02 -.548E+02 0.180E+01 0.165E+01 0.149E+01 0.257E-03 -.143E-02 -.115E-02
0.709E+02 0.623E+02 0.146E+02 -.730E+02 -.631E+02 -.149E+02 0.208E+01 0.814E+00 0.341E+00 0.795E-03 -.170E-02 -.820E-03
-.749E+02 0.338E+02 -.642E+02 0.782E+02 -.404E+02 0.629E+02 -.327E+01 0.657E+01 0.132E+01 0.107E-02 -.271E-02 -.789E-03
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.121E+01 -.888E+00 -.134E-02 -.184E-02 -.940E-03
-.154E+03 -.237E+02 -.147E+03 0.157E+03 0.238E+02 0.148E+03 -.254E+01 -.120E+00 -.148E+01 -.155E-02 -.634E-03 -.383E-03
-.473E+02 -.546E+02 0.328E+02 0.443E+02 0.544E+02 -.367E+02 0.298E+01 0.132E+00 0.390E+01 -.506E-03 -.277E-03 -.166E-02
0.114E+01 -.708E+02 -.460E+02 -.492E+00 0.720E+02 0.481E+02 -.654E+00 -.122E+01 -.201E+01 0.121E-02 -.589E-03 -.157E-02
0.118E+03 0.224E+01 0.132E+02 -.120E+03 -.334E+01 -.124E+02 0.202E+01 0.111E+01 -.743E+00 0.756E-03 0.116E-02 -.146E-02
-.221E+02 0.857E+01 0.830E+02 0.257E+02 -.121E+02 -.793E+02 -.367E+01 0.348E+01 -.362E+01 0.385E-04 0.107E-02 0.490E-03
-.840E+02 -.704E+02 0.156E+03 0.856E+02 0.710E+02 -.158E+03 -.159E+01 -.593E+00 0.139E+01 0.911E-03 0.198E-02 -.479E-03
-.135E+03 -.558E+02 0.686E+02 0.138E+03 0.556E+02 -.688E+02 -.319E+01 0.169E+00 0.117E+00 -.692E-03 0.122E-02 -.915E-03
0.400E+02 -.227E+02 0.549E+02 -.406E+02 0.271E+02 -.574E+02 0.547E+00 -.443E+01 0.251E+01 -.413E-03 0.230E-02 0.438E-03
0.950E+01 -.267E+02 -.188E+02 -.102E+02 0.282E+02 0.187E+02 0.713E+00 -.155E+01 0.670E-01 0.238E-03 0.814E-03 0.653E-03
-.759E+02 0.774E+01 0.111E+03 0.760E+02 -.687E+01 -.112E+03 -.934E-01 -.837E+00 0.136E+01 0.655E-04 0.150E-02 -.246E-04
-.156E+02 -.254E+02 0.973E+02 0.132E+02 0.295E+02 -.988E+02 0.228E+01 -.398E+01 0.161E+01 0.400E-03 0.210E-02 0.487E-03
-.132E+03 0.540E+02 0.167E+03 0.133E+03 -.545E+02 -.170E+03 -.900E+00 0.629E+00 0.298E+01 -.336E-04 -.108E-02 0.151E-02
-.105E+03 0.536E+02 0.792E+02 0.106E+03 -.544E+02 -.799E+02 -.535E+00 0.772E+00 0.689E+00 -.235E-03 -.271E-02 0.562E-03
-.449E+02 -.321E+01 -.798E+02 0.451E+02 0.291E+01 0.807E+02 -.193E+00 0.280E+00 -.805E+00 0.311E-03 -.347E-02 0.148E-02
0.236E+02 -.377E+02 -.136E+03 -.252E+02 0.386E+02 0.139E+03 0.161E+01 -.912E+00 -.271E+01 0.920E-03 -.639E-03 -.268E-03
-.176E+02 0.207E+02 -.457E+02 0.199E+02 -.244E+02 0.467E+02 -.223E+01 0.357E+01 -.115E+01 0.533E-03 -.443E-02 -.619E-03
-.277E+02 0.696E+02 0.369E+02 0.302E+02 -.726E+02 -.345E+02 -.254E+01 0.305E+01 -.238E+01 -.225E-03 -.412E-02 -.579E-03
0.406E+02 -.343E+02 0.623E+02 -.438E+02 0.392E+02 -.647E+02 0.316E+01 -.490E+01 0.233E+01 -.857E-03 -.326E-02 -.345E-03
0.657E+02 0.829E+02 0.157E+03 -.663E+02 -.845E+02 -.158E+03 0.599E+00 0.168E+01 0.113E+01 -.188E-02 -.236E-02 -.302E-03
0.835E+02 0.470E+02 0.161E+03 -.844E+02 -.479E+02 -.162E+03 0.991E+00 0.848E+00 0.175E+01 -.108E-02 -.333E-02 -.332E-03
0.184E+02 0.146E+02 0.303E+02 -.141E+02 -.201E+02 -.290E+02 -.432E+01 0.551E+01 -.133E+01 -.187E-03 -.128E-02 0.452E-03
-.859E+01 -.111E+03 -.660E+02 0.890E+01 0.113E+03 0.672E+02 -.302E+00 -.195E+01 -.128E+01 0.204E-03 -.542E-03 0.493E-03
-.450E+02 -.957E+02 -.712E+02 0.459E+02 0.964E+02 0.725E+02 -.920E+00 -.688E+00 -.137E+01 -.461E-03 0.265E-03 0.345E-03
0.633E+02 -.465E+01 0.326E+02 -.673E+02 0.658E+01 -.391E+02 0.405E+01 -.193E+01 0.649E+01 -.217E-02 0.907E-03 -.127E-02
0.112E+03 -.485E+02 -.875E+02 -.114E+03 0.495E+02 0.894E+02 0.188E+01 -.994E+00 -.192E+01 -.188E-02 0.142E-02 -.400E-04
0.108E+03 -.737E+02 -.421E+02 -.109E+03 0.744E+02 0.418E+02 0.980E+00 -.694E+00 0.332E+00 -.593E-03 0.521E-03 0.190E-02
0.450E+02 -.433E+02 0.297E+02 -.463E+02 0.441E+02 -.315E+02 0.127E+01 -.837E+00 0.175E+01 -.926E-03 -.870E-03 -.662E-03
-.273E+02 0.448E+02 0.587E+02 0.270E+02 -.446E+02 -.598E+02 0.304E+00 -.217E+00 0.112E+01 -.861E-03 -.132E-02 -.129E-05
-.612E+02 0.708E+02 0.534E+02 0.622E+02 -.713E+02 -.547E+02 -.108E+01 0.468E+00 0.123E+01 -.151E-02 -.605E-04 -.156E-02
0.109E+03 0.489E+01 0.649E+02 -.114E+03 -.471E+01 -.665E+02 0.498E+01 -.167E+00 0.162E+01 0.250E-02 0.167E-02 -.227E-02
-.130E+03 0.358E+02 -.103E+02 0.139E+03 -.370E+02 0.930E+01 -.837E+01 0.120E+01 0.970E+00 0.157E-02 -.659E-04 0.137E-02
-.408E+02 0.394E+02 0.507E+02 0.426E+02 -.411E+02 -.538E+02 -.174E+01 0.170E+01 0.314E+01 -.110E-02 -.143E-03 -.185E-03
0.827E+02 -.721E+02 -.121E+03 -.837E+02 0.746E+02 0.125E+03 0.107E+01 -.258E+01 -.476E+01 -.514E-03 0.292E-03 0.116E-02
-.981E+02 -.146E+02 0.730E+02 0.102E+03 0.135E+02 -.754E+02 -.361E+01 0.104E+01 0.240E+01 0.196E-02 -.160E-02 0.178E-02
0.714E+02 0.196E+01 -.742E+02 -.699E+02 -.341E+01 0.762E+02 -.152E+01 0.143E+01 -.201E+01 0.311E-02 -.112E-02 -.160E-02
0.310E+02 0.618E+02 0.117E+03 -.327E+02 -.635E+02 -.121E+03 0.167E+01 0.171E+01 0.361E+01 -.111E-02 0.314E-02 -.103E-02
0.448E-01 0.216E+02 -.135E+03 0.310E+00 -.221E+02 0.141E+03 -.347E+00 0.502E+00 -.543E+01 -.336E-02 0.147E-02 -.735E-03
0.112E+02 0.887E+02 0.825E+02 -.143E+02 -.955E+02 -.848E+02 0.305E+01 0.675E+01 0.229E+01 0.258E-03 0.244E-02 -.530E-04
0.650E+02 -.274E+02 0.691E+02 -.660E+02 0.279E+02 -.709E+02 0.106E+01 -.478E+00 0.182E+01 -.183E-02 -.366E-02 0.692E-03
0.135E+03 0.914E+01 0.206E+02 -.159E+03 -.243E+02 0.943E+01 0.245E+02 0.152E+02 -.301E+02 -.245E-02 -.281E-02 0.186E-02
0.645E+02 0.174E+03 -.167E+03 -.842E+02 -.223E+03 0.180E+03 0.198E+02 0.498E+02 -.123E+02 0.190E-02 0.742E-02 -.447E-02
0.721E+02 -.187E+03 0.237E+03 -.825E+02 0.228E+03 -.272E+03 0.105E+02 -.413E+02 0.348E+02 0.442E-02 -.446E-02 -.700E-03
-.276E+02 0.285E+03 -.141E+03 0.366E+02 -.328E+03 0.175E+03 -.907E+01 0.434E+02 -.343E+02 0.165E-02 0.765E-02 -.929E-03
-.168E+03 -.277E+03 0.211E+02 0.182E+03 0.330E+03 -.283E+02 -.140E+02 -.534E+02 0.712E+01 0.538E-03 -.518E-02 0.156E-02
-.645E+02 -.230E+02 0.104E+03 0.847E+02 0.353E+02 -.142E+03 -.202E+02 -.122E+02 0.374E+02 0.267E-02 -.162E-02 -.534E-02
-.104E+03 0.247E+03 -.118E+03 0.132E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.159E+02 -.239E-02 0.233E-02 -.130E-02
0.158E+03 -.626E+02 0.177E+03 -.196E+03 0.791E+02 -.213E+03 0.380E+02 -.165E+02 0.363E+02 0.100E-02 0.530E-03 0.198E-03
-.117E+03 0.820E+02 -.251E+03 0.159E+03 -.996E+02 0.283E+03 -.420E+02 0.175E+02 -.325E+02 -.381E-02 0.316E-02 -.415E-03
0.181E+03 -.202E+03 -.100E+03 -.214E+03 0.246E+03 0.909E+02 0.329E+02 -.441E+02 0.908E+01 -.749E-04 -.900E-03 0.696E-03
-.156E+03 -.257E+02 -.142E+03 0.188E+03 0.178E+02 0.170E+03 -.312E+02 0.788E+01 -.278E+02 -.406E-04 0.191E-02 0.143E-02
-.244E+02 0.216E+03 0.109E+02 -.215E+01 -.263E+03 -.211E+02 0.266E+02 0.461E+02 0.102E+02 0.298E-02 -.353E-02 0.151E-02
-.246E+03 -.248E+03 0.180E+03 0.284E+03 0.283E+03 -.202E+03 -.387E+02 -.347E+02 0.226E+02 -.149E-03 -.165E-02 0.183E-02
0.345E+03 0.132E+03 0.750E+01 -.395E+03 -.152E+03 0.230E+01 0.500E+02 0.202E+02 -.978E+01 0.309E-02 -.648E-03 -.998E-03
-.252E+03 -.995E+02 -.263E+03 0.284E+03 0.103E+03 0.304E+03 -.314E+02 -.393E+01 -.409E+02 -.889E-03 -.110E-02 -.200E-02
-.214E+03 -.568E+02 -.192E+03 0.235E+03 0.831E+02 0.217E+03 -.212E+02 -.264E+02 -.247E+02 0.795E-03 -.248E-02 -.145E-02
0.241E+03 0.232E+03 0.157E+03 -.275E+03 -.276E+03 -.170E+03 0.335E+02 0.444E+02 0.131E+02 -.226E-02 0.235E-02 -.201E-02
-.111E+03 -.660E+02 0.196E+03 0.155E+03 0.912E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 -.135E-02 -.363E-03 -.138E-02
0.218E+03 0.158E+03 0.170E+02 -.269E+03 -.177E+03 -.790E+01 0.506E+02 0.186E+02 -.911E+01 -.399E-02 0.232E-02 -.334E-02
-.283E+03 -.184E+03 -.187E+03 0.321E+03 0.222E+03 0.203E+03 -.385E+02 -.382E+02 -.158E+02 -.349E-02 0.167E-02 0.137E-02
0.113E+03 -.979E+02 -.971E+02 -.122E+03 0.125E+03 0.130E+03 0.842E+01 -.276E+02 -.333E+02 -.168E-02 0.692E-03 -.419E-03
0.219E+03 0.535E+02 -.135E+03 -.245E+03 -.639E+02 0.181E+03 0.258E+02 0.103E+02 -.453E+02 0.136E-02 0.317E-02 -.292E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.343E+02 0.258E+02 0.371E+02 0.413E-02 0.746E-03 -.116E-02
0.876E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.314E+03 0.239E+02 -.272E+02 -.411E+02 -.166E-02 -.243E-02 0.268E-02
-.119E+02 0.831E+02 0.274E+03 0.189E+02 -.828E+02 -.330E+03 -.703E+01 -.233E+00 0.559E+02 -.779E-03 -.459E-02 -.135E-02
-.105E+02 -.424E+02 0.204E+01 0.107E+02 0.480E+02 -.432E+01 -.227E+00 -.557E+01 0.226E+01 0.264E-03 0.120E-03 -.887E-03
-.426E+01 0.564E+02 -.476E+02 0.374E+01 -.619E+02 0.501E+02 0.534E+00 0.538E+01 -.244E+01 0.417E-03 0.539E-03 0.229E-03
-.421E+02 -.144E+02 0.543E+02 0.455E+02 0.159E+02 -.589E+02 -.339E+01 -.148E+01 0.456E+01 -.488E-03 -.836E-03 0.335E-03
-.239E+02 -.429E+02 0.186E+02 0.277E+02 0.473E+02 -.182E+02 -.380E+01 -.442E+01 -.474E+00 -.878E-03 -.921E-03 0.116E-03
0.608E+02 0.205E+02 -.198E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.112E+01 -.437E+01 0.995E-04 -.189E-03 0.300E-03
0.563E+02 0.470E+02 -.255E+01 -.602E+02 -.512E+02 0.199E+01 0.392E+01 0.427E+01 0.591E+00 0.588E-03 0.721E-04 0.289E-03
-.346E+02 0.258E+02 0.195E+02 0.381E+02 -.301E+02 -.212E+02 -.359E+01 0.431E+01 0.181E+01 -.926E-03 -.642E-03 -.395E-04
-.638E+02 -.525E+01 -.116E+01 0.697E+02 0.545E+01 0.169E+01 -.584E+01 -.204E+00 -.525E+00 -.298E-03 0.126E-03 0.250E-03
0.288E+02 -.352E+02 -.111E+02 -.321E+02 0.394E+02 0.134E+02 0.333E+01 -.422E+01 -.226E+01 -.312E-03 -.316E-03 0.126E-03
0.440E+02 0.113E+01 0.175E+02 -.498E+02 -.194E+01 -.175E+02 0.578E+01 0.820E+00 0.206E-01 -.191E-03 -.606E-03 0.253E-03
0.399E+02 -.227E+02 0.234E+01 -.441E+02 0.260E+02 -.488E+01 0.416E+01 -.335E+01 0.254E+01 -.313E-03 0.497E-03 -.547E-03
-.238E+02 0.310E+02 -.248E+02 0.281E+02 -.343E+02 0.273E+02 -.428E+01 0.329E+01 -.250E+01 -.946E-04 0.140E-03 -.208E-03
-.266E+01 0.383E+02 -.615E+02 0.279E+01 -.429E+02 0.655E+02 -.136E+00 0.451E+01 -.399E+01 -.342E-03 0.347E-04 0.404E-03
-.433E+02 0.232E+02 -.558E+02 0.474E+02 -.234E+02 0.600E+02 -.409E+01 0.222E+00 -.415E+01 0.230E-04 -.431E-04 0.577E-04
0.326E+02 -.250E+02 0.331E+02 -.329E+02 0.298E+02 -.369E+02 0.281E+00 -.472E+01 0.372E+01 0.485E-03 -.182E-03 -.180E-03
0.406E+02 -.272E+02 0.346E+02 -.450E+02 0.278E+02 -.386E+02 0.440E+01 -.575E+00 0.392E+01 -.294E-04 -.173E-03 -.557E-04
-.561E+02 0.230E+01 0.156E+02 0.604E+02 -.367E+01 -.193E+02 -.432E+01 0.138E+01 0.370E+01 0.478E-03 -.413E-04 -.666E-03
-.711E+02 -.897E+01 -.119E+02 0.766E+02 0.916E+01 0.136E+02 -.560E+01 -.196E+00 -.167E+01 0.476E-03 -.160E-03 0.360E-03
0.452E+02 -.284E+02 -.233E+02 -.495E+02 0.300E+02 0.269E+02 0.430E+01 -.156E+01 -.357E+01 0.381E-03 -.582E-04 0.171E-03
0.751E+02 -.188E+01 0.961E+01 -.806E+02 0.149E+01 -.113E+02 0.558E+01 0.388E+00 0.167E+01 0.795E-04 -.352E-03 -.166E-03
-.519E+02 -.367E+02 0.301E+02 0.566E+02 0.403E+02 -.304E+02 -.468E+01 -.362E+01 0.240E+00 -.359E-04 -.154E-03 0.825E-04
0.482E+02 0.326E+02 -.613E+01 -.528E+02 -.362E+02 0.636E+01 0.467E+01 0.362E+01 -.208E+00 0.781E-03 -.308E-03 0.334E-03
0.655E+02 0.178E+02 0.127E+02 -.696E+02 -.199E+02 -.164E+02 0.415E+01 0.217E+01 0.375E+01 0.660E-04 -.147E-03 -.312E-03
0.653E+02 0.122E+02 -.871E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.231E+00 -.156E+01 -.166E-05 0.252E-03 0.246E-05
-.621E+02 -.323E+02 -.494E+02 0.661E+02 0.339E+02 0.532E+02 -.401E+01 -.168E+01 -.383E+01 0.340E-03 -.247E-04 0.328E-03
-.710E+02 -.833E+01 -.314E+02 0.767E+02 0.810E+01 0.301E+02 -.575E+01 0.234E+00 0.134E+01 0.370E-03 -.445E-03 -.469E-03
0.115E+02 -.697E+01 0.421E+02 -.107E+02 0.727E+01 -.480E+02 -.771E+00 -.289E+00 0.588E+01 -.229E-03 0.473E-03 0.460E-03
0.484E+02 -.338E+02 0.470E+02 -.523E+02 0.367E+02 -.503E+02 0.385E+01 -.283E+01 0.331E+01 -.212E-03 0.776E-03 0.511E-03
-.175E+01 0.145E+02 -.593E+02 0.129E+01 -.142E+02 0.650E+02 0.473E+00 -.251E+00 -.568E+01 0.253E-04 0.773E-03 -.615E-04
-.374E+02 0.287E+02 -.383E+02 0.414E+02 -.313E+02 0.415E+02 -.399E+01 0.267E+01 -.319E+01 -.424E-04 0.518E-03 0.194E-03
-.401E+02 -.250E+02 -.971E+01 0.448E+02 0.286E+02 0.981E+01 -.472E+01 -.360E+01 -.106E+00 -.393E-03 -.760E-03 -.471E-03
0.554E+02 0.318E+02 0.183E+02 -.603E+02 -.351E+02 -.185E+02 0.484E+01 0.338E+01 0.117E+00 -.265E-03 0.743E-03 -.243E-03
0.412E+02 0.309E+02 0.387E+02 -.444E+02 -.353E+02 -.411E+02 0.321E+01 0.444E+01 0.244E+01 0.101E-03 -.282E-03 -.248E-03
0.477E+02 0.296E+02 0.113E+02 -.535E+02 -.297E+02 -.121E+02 0.588E+01 0.434E-01 0.831E+00 0.696E-03 -.569E-03 -.188E-03
-.455E+02 -.329E+02 -.476E+02 0.483E+02 0.372E+02 0.504E+02 -.280E+01 -.426E+01 -.279E+01 -.436E-03 -.752E-03 -.373E-03
-.679E+02 -.687E+01 -.522E+02 0.737E+02 0.621E+01 0.537E+02 -.575E+01 0.656E+00 -.155E+01 -.785E-03 -.997E-04 -.167E-03
0.652E+01 -.261E+02 -.574E+02 -.822E+01 0.277E+02 0.626E+02 0.171E+01 -.167E+01 -.516E+01 0.335E-03 -.192E-03 -.612E-03
0.734E+02 0.117E+02 0.275E-01 -.791E+02 -.125E+02 0.111E+01 0.574E+01 0.801E+00 -.112E+01 0.207E-04 0.264E-03 -.383E-03
-.339E+02 -.270E+02 0.654E+02 0.355E+02 0.295E+02 -.706E+02 -.154E+01 -.249E+01 0.516E+01 0.247E-03 0.682E-03 -.119E-03
-.413E+02 -.186E+02 0.138E+02 0.471E+02 0.197E+02 -.148E+02 -.577E+01 -.111E+01 0.977E+00 -.320E-03 0.480E-03 -.328E-03
-.408E+02 0.217E+02 0.634E+02 0.431E+02 -.231E+02 -.687E+02 -.234E+01 0.137E+01 0.523E+01 -.568E-04 -.866E-05 0.401E-03
0.242E+02 -.180E+02 -.570E+02 -.266E+02 0.194E+02 0.622E+02 0.241E+01 -.140E+01 -.521E+01 0.464E-03 -.372E-03 -.180E-03
0.229E+02 0.496E+02 0.550E+02 -.229E+02 -.546E+02 -.580E+02 0.490E-01 0.502E+01 0.300E+01 -.475E-03 -.990E-03 -.368E-04
0.380E+02 0.216E+02 0.614E+02 -.415E+02 -.222E+02 -.660E+02 0.352E+01 0.649E+00 0.463E+01 -.541E-03 -.773E-03 -.235E-03
-.488E-01 -.461E+02 -.372E+02 -.671E-01 0.512E+02 0.401E+02 0.109E+00 -.505E+01 -.295E+01 0.128E-03 0.584E-03 0.298E-03
-.277E+02 -.341E+02 -.468E+02 0.310E+02 0.345E+02 0.515E+02 -.333E+01 -.519E+00 -.477E+01 0.209E-03 0.136E-03 0.201E-03
0.379E+02 -.162E+02 -.446E+02 -.400E+02 0.175E+02 0.499E+02 0.210E+01 -.137E+01 -.533E+01 -.571E-03 0.473E-03 0.348E-03
0.440E+02 -.293E+02 -.180E+02 -.488E+02 0.324E+02 0.184E+02 0.484E+01 -.308E+01 -.445E+00 0.170E-04 0.275E-03 0.516E-03
-.143E+02 0.262E+02 0.248E+02 0.165E+02 -.277E+02 -.298E+02 -.221E+01 0.152E+01 0.506E+01 -.252E-03 -.502E-03 -.272E-03
-.398E+02 0.358E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.494E+01 0.293E+01 0.484E+00 -.156E-03 -.139E-03 -.391E-03
0.562E+02 0.244E+01 0.318E+02 -.618E+02 -.428E+01 -.361E+02 0.559E+01 0.185E+01 0.431E+01 0.626E-03 0.497E-03 -.488E-03
0.941E+01 -.181E+02 0.177E+02 -.123E+02 0.199E+02 -.226E+02 0.290E+01 -.183E+01 0.486E+01 -.252E-03 -.378E-03 -.159E-03
-----------------------------------------------------------------------------------------------
0.878E+01 0.479E+01 0.602E+02 0.579E-12 0.533E-13 -.551E-12 -.882E+01 -.483E+01 -.601E+02 0.112E-02 -.135E-01 -.440E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60139 6.02136 11.88258 -0.000134 -0.068067 0.034073
0.29666 6.71975 12.48193 0.016657 -0.008122 0.019829
0.38468 7.99423 11.90686 -0.027725 -0.010368 -0.006117
12.77507 8.10661 10.87759 -0.031211 0.126075 -0.092997
1.30682 8.93694 12.34648 -0.010085 0.036819 -0.025471
2.11965 8.52378 13.39413 -0.001766 0.011126 -0.018485
2.04542 7.20614 0.47930 0.028178 0.029011 0.025690
1.13838 6.25434 0.02936 0.015984 -0.032542 0.036095
2.89740 7.17744 1.69426 0.025458 -0.103260 0.119418
3.01474 9.31993 0.76679 0.005769 0.052332 -0.026466
3.65994 9.07402 3.13229 -0.005525 0.005092 0.033391
4.59314 10.09960 3.27750 0.006422 0.000925 -0.024216
4.67772 10.81364 4.47502 -0.004712 0.001855 0.003252
3.82293 10.48190 5.52454 0.001337 0.005390 -0.029271
2.89481 9.44094 5.38716 -0.013603 0.014816 0.034283
2.81291 8.73844 4.19783 -0.000318 0.001023 0.001145
4.46502 12.28788 7.04719 0.014513 0.008063 -0.010950
5.85400 12.39033 7.07850 -0.015658 0.025666 0.008981
6.43491 0.05026 7.62005 0.012049 0.010071 0.012876
5.62588 1.05898 8.14887 -0.008083 -0.001206 0.007670
4.23215 0.96340 8.07303 0.025822 -0.012949 -0.000170
3.65861 13.31125 7.53543 -0.008216 -0.007997 0.000159
7.18148 2.08735 9.84697 0.049467 -0.049840 0.037719
7.29961 3.45708 10.42310 -0.009507 0.003657 -0.009542
6.33769 4.26995 9.81611 0.007226 -0.010230 -0.004009
5.65315 3.47087 8.77448 -0.046829 0.044575 -0.028188
6.13297 5.60003 10.17393 -0.017596 0.013639 -0.018037
7.00625 6.08571 11.14005 0.016314 -0.007449 -0.005104
7.98820 5.28042 11.72224 -0.002446 0.001559 -0.005038
8.15838 3.93654 11.40727 0.019345 -0.018824 0.008913
8.84048 6.13649 12.57762 0.044033 -0.055777 0.022719
7.19916 7.47903 11.62917 -0.036208 0.026824 -0.031083
9.26149 8.59390 12.57675 -0.013969 -0.007730 -0.014144
10.26623 8.50390 0.07744 -0.006725 -0.051889 0.031601
11.25664 9.47541 0.10941 0.000576 0.002572 -0.004061
11.22555 10.56331 12.67299 0.014897 0.002602 0.022514
10.18867 10.66497 11.74717 0.008975 0.041506 -0.030666
9.20814 9.68092 11.69161 0.000283 -0.006171 -0.005142
12.58037 11.97389 0.45456 0.003941 -0.000491 0.017374
0.44973 12.10741 0.83015 -0.018266 -0.006750 0.006143
0.76780 12.50791 2.13477 0.006155 -0.006730 -0.004026
13.20849 12.80881 3.02779 -0.003586 0.006152 -0.013749
11.87380 12.78221 2.59801 0.015001 -0.001886 -0.005971
11.55540 12.35129 1.32553 -0.003447 -0.004718 -0.004141
12.55715 12.33110 5.32176 0.009437 0.030574 0.041136
12.61062 13.04861 6.60342 -0.005928 -0.006337 0.032640
0.19336 0.49897 6.50694 -0.007508 -0.024625 -0.029315
0.67442 0.54804 5.08186 0.047706 0.040190 -0.039429
0.61225 1.19207 7.64134 0.009625 -0.007570 -0.027261
13.31575 0.98900 8.79174 -0.008283 0.006045 -0.030942
12.15252 0.22374 8.76521 0.006852 0.013046 0.033118
11.78709 12.91024 7.70938 -0.004766 0.003991 0.021101
11.45892 0.33254 10.06132 -0.025730 -0.004856 0.016846
0.04689 1.51885 10.20672 -0.020119 -0.000992 -0.009193
11.92463 1.50471 12.22163 -0.016953 -0.008061 0.006345
10.57474 1.51872 12.62026 0.009317 0.001675 0.008659
10.21111 1.93190 0.41993 -0.009545 0.002243 0.003745
11.18227 2.39850 1.30838 0.003426 -0.001409 -0.018358
12.52766 2.36547 0.93263 -0.015485 -0.006141 -0.007198
12.89923 1.92711 13.14662 0.003020 -0.008378 -0.010262
9.78878 3.39226 3.07227 -0.009494 0.007012 -0.009333
8.83955 4.03548 2.27131 -0.004734 -0.001726 0.005385
7.77369 4.71747 2.86485 -0.031366 0.027372 -0.003157
7.64351 4.76367 4.25139 0.006099 0.020335 0.012334
8.58885 4.10378 5.04930 -0.009038 0.008648 -0.000505
9.64854 3.41817 4.46810 0.025793 -0.014825 0.009284
5.40926 5.39124 5.41949 0.013420 0.054880 0.036243
5.13486 6.53475 6.37066 -0.001115 0.006025 0.015930
6.24505 7.38871 6.36324 -0.005733 -0.030195 -0.009831
7.18700 6.89711 5.33264 0.038488 0.021594 -0.010521
6.39207 8.46928 7.23289 -0.000581 -0.008474 -0.011854
5.32339 8.68010 8.09388 0.002522 -0.012671 -0.009548
4.16891 7.89450 8.05241 0.003068 0.030483 0.004960
4.04303 6.79043 7.20266 -0.005087 0.012700 0.006908
3.16714 8.52205 8.96370 -0.009748 0.005515 -0.002627
5.12632 9.78174 9.07201 -0.028088 -0.067710 -0.040887
3.06343 10.81523 10.04419 -0.002082 -0.011199 -0.018641
1.69866 10.96876 9.77297 0.021852 0.020717 0.005745
1.03016 12.13848 10.12755 -0.007083 -0.003692 -0.002539
1.73284 13.21941 10.67018 0.015681 -0.021992 0.003342
3.06349 13.02385 11.05703 -0.014154 -0.033621 -0.014932
3.72048 11.82614 10.77031 0.011282 -0.021606 -0.013538
1.49180 3.67137 10.06588 0.002121 -0.005679 0.005065
0.09218 3.09329 10.21555 -0.000362 -0.021483 0.028938
12.56713 3.61671 9.22878 0.013491 0.002925 0.009744
12.96658 4.32848 8.15073 -0.003876 -0.024651 0.023406
0.90433 4.55204 7.87526 0.014795 0.009360 -0.024233
1.86035 4.21058 8.76805 0.006672 -0.007203 -0.008440
11.07796 5.89121 7.94363 0.002456 -0.033427 0.031104
10.87091 7.01506 7.03065 0.022065 -0.017816 0.007509
11.51606 6.72616 5.81897 -0.002671 0.035322 -0.033535
12.30447 5.48227 6.00299 -0.059759 0.042586 0.043966
11.39196 7.55012 4.70485 -0.013797 0.031601 0.005106
10.63393 8.69610 4.92403 -0.008431 0.029753 -0.008013
10.11136 9.03183 6.17537 0.021517 -0.024271 0.035213
10.18866 8.19737 7.27648 0.013231 -0.022698 -0.013679
9.33484 10.27986 6.05516 0.055437 -0.052671 -0.070930
10.10072 9.67747 3.94713 -0.021117 0.035526 0.005906
8.61647 11.70707 4.17540 0.007519 -0.001181 -0.019516
7.82244 11.59038 3.02999 -0.009004 0.053694 0.015616
7.02652 12.66147 2.62211 0.004165 0.007259 0.015813
7.03005 0.37706 3.33899 -0.000028 0.013381 0.005340
7.86927 0.50690 4.45141 0.008403 -0.047563 -0.017040
8.66421 12.91721 4.88161 -0.007258 0.004407 -0.009726
5.58261 1.73455 1.94774 0.000639 0.000376 0.010323
4.39412 2.46208 2.05541 0.002358 -0.000559 -0.027886
3.75246 2.87066 0.88952 0.002185 0.000855 0.005103
4.27858 2.58282 13.10520 -0.016665 0.007433 -0.027647
5.46286 1.85087 13.02181 -0.007524 0.000536 0.022371
6.13503 1.41629 0.70466 -0.009747 0.005950 -0.007171
12.06121 6.91232 10.96812 0.025219 0.016255 0.018213
3.39803 8.49537 1.85762 -0.014645 -0.009638 0.013426
6.18649 2.17116 8.83848 0.013336 0.012589 0.013650
8.40214 7.47284 12.38005 -0.012703 -0.044457 -0.012704
13.38911 13.02680 4.42732 0.011207 0.020625 -0.001224
12.28240 1.08027 10.90580 -0.012602 -0.017061 0.006097
6.71997 5.64425 4.91077 -0.002412 0.022787 0.010598
3.76805 9.69036 9.50518 0.004612 -0.012469 -0.014796
12.04670 5.05502 7.34839 -0.008195 -0.023015 0.000113
9.31080 10.58952 4.69244 0.003825 0.028648 -0.012768
3.78378 11.11225 6.74526 -0.007497 0.010835 -0.032878
12.17554 4.89932 12.12562 0.020668 -0.020787 0.020480
12.53045 9.01379 10.09387 0.007543 -0.006667 0.004270
3.09955 6.24484 2.45740 -0.000894 0.014677 0.007019
3.32293 10.49356 0.63079 -0.022310 0.003183 -0.036782
12.25544 11.50751 12.66944 0.006880 0.039475 0.019225
7.76558 1.07207 10.18486 -0.000123 0.016835 0.018326
4.79605 3.84555 7.98537 0.007635 0.015290 0.016265
9.76060 5.77667 13.29488 -0.010513 -0.007263 -0.013106
6.48455 8.44850 11.42241 -0.003114 -0.002537 -0.010376
10.93563 2.77615 2.62240 -0.012513 -0.010168 -0.024140
11.94779 11.29814 5.07838 -0.012694 -0.002383 0.035501
1.50369 1.28474 4.57979 -0.003725 -0.013697 -0.004657
10.34968 13.33955 10.34473 -0.005764 0.019166 0.015973
2.25364 3.74729 11.03629 -0.000157 -0.010028 0.019195
1.23367 1.03835 10.84306 -0.003736 -0.053361 -0.012988
4.71094 4.44269 5.12983 -0.028254 -0.002233 0.004359
8.18259 7.45531 4.89192 -0.014299 -0.005846 0.008610
2.02778 8.12242 9.17370 -0.001440 0.005031 0.009260
5.93858 10.62045 9.41461 0.008641 -0.002602 -0.011175
6.20118 1.44851 3.15059 0.008276 -0.014589 -0.010852
10.52358 5.68756 9.02250 0.026453 -0.031214 0.011438
13.05565 4.91941 5.22626 -0.004400 0.000171 -0.007554
8.77991 10.89864 6.95982 0.000237 -0.009915 0.012288
10.24195 9.69304 2.73940 -0.019233 0.031328 -0.005788
1.34965 9.94456 11.94219 -0.013735 0.034532 -0.025482
1.04215 5.26770 0.48017 0.010541 -0.038774 0.034491
5.22917 10.36843 2.43712 0.012065 0.013341 0.001405
5.38476 11.63598 4.57319 0.003171 -0.019337 -0.027634
2.21649 9.22549 6.21302 -0.014264 -0.011814 -0.001126
2.07308 7.94658 4.07906 -0.003579 0.015651 0.028663
6.49679 11.58351 6.73017 -0.008699 0.040326 0.017318
7.51922 0.10738 7.70650 -0.014779 -0.002803 0.006900
3.60886 1.74675 8.50062 0.009874 -0.036230 -0.018106
2.58061 13.16801 7.52786 0.015398 0.008722 0.003692
5.36931 6.21767 9.70444 -0.002580 0.009764 -0.005558
8.93815 3.32909 11.86618 0.007066 -0.005756 0.009154
10.28900 7.69505 0.79750 0.000359 -0.040392 0.035869
12.03254 9.43322 0.87174 -0.000127 -0.018682 0.016050
10.14413 11.51373 11.06992 0.000975 0.034310 -0.036867
8.40453 9.76824 10.96232 -0.002909 0.017557 -0.029590
1.24659 11.84700 0.13261 -0.005773 0.007637 0.024575
1.81029 12.54226 2.45400 -0.007309 -0.001532 -0.008001
11.07663 13.07557 3.28193 0.014974 -0.008363 -0.030761
10.51546 12.28026 1.00815 0.018419 0.002980 0.009022
1.47588 1.85495 7.61293 0.002463 -0.006269 -0.024969
10.92414 12.24183 7.73804 0.006619 0.014255 0.022670
9.80853 1.14510 11.94199 0.007457 0.006481 0.026675
9.16316 1.89352 0.71669 0.003023 -0.002740 -0.008448
13.28596 2.68613 1.64985 -0.006168 -0.011891 -0.023770
0.48662 1.88926 12.89059 -0.006260 -0.000847 0.008297
8.97126 4.07063 1.19325 -0.019713 0.008879 -0.002505
7.05591 5.25152 2.24146 -0.012815 0.009369 -0.022388
8.49867 4.15482 6.13688 0.015259 -0.012314 0.000243
10.39819 2.91452 5.07950 0.012106 -0.004771 0.017104
7.26627 9.12098 7.24320 -0.010475 -0.020677 -0.012111
3.14798 6.17162 7.18287 0.003807 0.022974 0.012266
1.12445 10.16676 9.31362 0.009831 0.035129 0.018709
13.43112 12.16044 9.96734 0.010176 0.003986 0.002552
3.59142 0.35637 11.54064 -0.010418 -0.036008 -0.019955
4.76080 11.70895 11.06230 -0.006756 -0.012098 -0.006492
13.22940 3.39442 11.22466 0.007358 -0.028397 -0.005109
11.51042 3.45043 9.43042 -0.015640 -0.010142 0.014687
1.17899 5.02809 6.93507 0.002267 0.019222 -0.043583
2.91257 4.42625 8.59045 0.014702 0.001767 -0.014377
11.82762 7.29796 3.73726 -0.021261 0.022749 -0.003581
9.73732 8.44581 8.23756 0.012972 -0.025512 0.003700
7.80182 10.65159 2.47460 0.004391 0.035934 0.034386
6.37141 12.54357 1.75962 0.003673 0.028445 0.022240
7.85463 1.44316 5.00764 -0.006856 -0.027404 -0.033638
9.29481 13.01514 5.76339 0.002589 -0.032877 -0.015174
4.00504 2.71123 3.04416 0.019344 -0.007011 -0.008321
2.83216 3.45147 0.96854 0.002885 0.007187 -0.019470
5.88168 1.57148 12.05418 -0.020238 0.011255 0.014296
7.07137 0.86552 0.62557 -0.002510 0.004686 0.018304
11.27704 6.65876 10.35871 0.002822 0.007078 -0.009390
3.76030 2.90736 12.20564 -0.021597 0.004379 -0.012734
-----------------------------------------------------------------------------------
total drift: -0.036565 -0.052159 0.026432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4789168269 eV
energy without entropy= -1428.5262190542 energy(sigma->0) = -1428.49468424
d Force = 0.6284334E-01[-0.523E-04, 0.126E+00] d Energy = 0.6301459E-01-0.171E-03
d Force =-0.5865597E+01[-0.618E+01,-0.556E+01] d Ewald =-0.5865312E+01-0.285E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2072485E-02 (-0.1229995E+00)
number of electron 692.0000032 magnetization
augmentation part 29.5063178 magnetization
free energy = -0.142848099371E+04 energy without entropy= -0.142852907035E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2519662E-02 (-0.3367949E-02)
number of electron 692.0000032 magnetization
augmentation part 29.5075626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7937
0.7937
free energy = -0.142848351337E+04 energy without entropy= -0.142853121660E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.3675039E-03 (-0.1282472E-03)
number of electron 692.0000032 magnetization
augmentation part 29.5063472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
0.9508 1.5137
free energy = -0.142848314587E+04 energy without entropy= -0.142853122468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.5540821E-04 (-0.1074330E-03)
number of electron 692.0000032 magnetization
augmentation part 29.5062008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
2.0848 0.8379 0.8379
free energy = -0.142848309046E+04 energy without entropy= -0.142853117910E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.5377449E-05 (-0.1971793E-04)
number of electron 692.0000032 magnetization
augmentation part 29.5065456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
2.3609 0.9123 0.9123 0.6757
free energy = -0.142848308508E+04 energy without entropy= -0.142853146012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2872417E-05 (-0.3958511E-05)
number of electron 692.0000032 magnetization
augmentation part 29.5065456 magnetization
free energy = -0.142848308221E+04 energy without entropy= -0.142853148392E+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 -57.1303 2 -55.2154 3 -55.2335 4 -57.1518 5 -55.0730
6 -55.2822 7 -55.2978 8 -55.1808 9 -57.2241 10 -57.2425
11 -55.3378 12 -54.4203 13 -54.3025 14 -55.8549 15 -54.3560
16 -54.4712 17 -55.6725 18 -54.2512 19 -54.3484 20 -55.3976
21 -54.4021 22 -54.2414 23 -57.4105 24 -55.5217 25 -55.5191
26 -57.4575 27 -55.4187 28 -55.5263 29 -55.4895 30 -55.3365
31 -57.3841 32 -57.4376 33 -55.3049 34 -54.1073 35 -54.0582
36 -55.4160 37 -53.8627 38 -54.1277 39 -55.5592 40 -54.1245
41 -54.2927 42 -55.2418 43 -54.2536 44 -54.1109 45 -57.2946
46 -55.3238 47 -55.4022 48 -57.2862 49 -55.2697 50 -55.4737
51 -55.2439 52 -55.1898 53 -56.9330 54 -57.4836 55 -55.3623
56 -54.1947 57 -54.2812 58 -55.6886 59 -54.1685 60 -54.2638
61 -55.9700 62 -54.3715 63 -54.5500 64 -55.3973 65 -54.6571
66 -54.4998 67 -57.2092 68 -55.3855 69 -55.3853 70 -57.2739
71 -55.2252 72 -55.3300 73 -55.3756 74 -55.3057 75 -57.3158
76 -57.1618 77 -55.3031 78 -54.1617 79 -54.2111 80 -55.7389
81 -54.1261 82 -54.1809 83 -56.4351 84 -55.0083 85 -55.0068
86 -56.0212 87 -55.1697 88 -54.6066 89 -57.8536 90 -55.5803
91 -55.5858 92 -57.6954 93 -55.3946 94 -55.4217 95 -55.4033
96 -55.3848 97 -57.3282 98 -57.2750 99 -55.4323 100 -54.5292
101 -54.4181 102 -55.8468 103 -54.2992 104 -54.5056 105 -55.4498
106 -53.7788 107 -53.8399 108 -53.6417 109 -53.9715 110 -54.0358
111 -70.2409 112 -70.5841 113 -70.8799 114 -70.8483 115 -70.6656
116 -70.5501 117 -70.5853 118 -70.6810 119 -71.1759 120 -70.7872
121 -77.2461 122 -75.8277 123 -75.8070 124 -75.9360 125 -75.9835
126 -76.8464 127 -76.0852 128 -76.1823 129 -76.1279 130 -76.1422
131 -77.2854 132 -76.0710 133 -75.9254 134 -75.5165 135 -75.7408
136 -77.1750 137 -75.8311 138 -76.0092 139 -76.0007 140 -75.8593
141 -77.1216 142 -76.6823 143 -76.4146 144 -76.0403 145 -75.9693
146 -37.9367 147 -38.0821 148 -37.5980 149 -37.6158 150 -37.7327
151 -37.7485 152 -37.4669 153 -37.4929 154 -37.7364 155 -37.6334
156 -38.3850 157 -38.1907 158 -37.2623 159 -37.3963 160 -36.9313
161 -37.2632 162 -37.3128 163 -37.4014 164 -37.5596 165 -37.4186
166 -38.2651 167 -38.0969 168 -37.2335 169 -37.6984 170 -37.3934
171 -37.4134 172 -37.5990 173 -37.7031 174 -38.0191 175 -37.8451
176 -38.1501 177 -38.2412 178 -37.2572 179 -37.6592 180 -37.3599
181 -37.1836 182 -37.8697 183 -38.0942 184 -38.1652 185 -37.7372
186 -38.3191 187 -38.3542 188 -37.6933 189 -37.7324 190 -37.5850
191 -37.7971 192 -36.8751 193 -37.0312 194 -37.3350 195 -37.5666
196 -39.8211 197 -36.7978
E-fermi : -0.3748 XC(G=0): -7.3713 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9702 2.00000
2 -22.6488 2.00000
3 -22.6233 2.00000
4 -22.6119 2.00000
5 -22.5904 2.00000
6 -22.5625 2.00000
7 -22.5617 2.00000
8 -22.5124 2.00000
9 -22.4314 2.00000
10 -22.4184 2.00000
11 -22.3857 2.00000
12 -22.3823 2.00000
13 -22.3254 2.00000
14 -22.2618 2.00000
15 -22.2145 2.00000
16 -22.1024 2.00000
17 -22.0788 2.00000
18 -21.9482 2.00000
19 -21.9161 2.00000
20 -21.8975 2.00000
21 -21.8543 2.00000
22 -21.8373 2.00000
23 -21.7833 2.00000
24 -21.7438 2.00000
25 -21.4756 2.00000
26 -20.2728 2.00000
27 -19.9103 2.00000
28 -19.8662 2.00000
29 -19.8557 2.00000
30 -19.7448 2.00000
31 -19.7050 2.00000
32 -19.6934 2.00000
33 -19.6668 2.00000
34 -19.6192 2.00000
35 -19.3499 2.00000
36 -18.1586 2.00000
37 -18.0663 2.00000
38 -17.9431 2.00000
39 -17.9026 2.00000
40 -17.7175 2.00000
41 -17.2721 2.00000
42 -17.1065 2.00000
43 -17.0883 2.00000
44 -16.9595 2.00000
45 -16.8765 2.00000
46 -16.8169 2.00000
47 -16.7426 2.00000
48 -16.6656 2.00000
49 -16.5658 2.00000
50 -16.3899 2.00000
51 -16.0060 2.00000
52 -15.9251 2.00000
53 -15.8335 2.00000
54 -15.7274 2.00000
55 -15.5909 2.00000
56 -15.3405 2.00000
57 -15.2691 2.00000
58 -15.2176 2.00000
59 -15.0379 2.00000
60 -14.9782 2.00000
61 -14.9628 2.00000
62 -14.7627 2.00000
63 -14.7332 2.00000
64 -14.6949 2.00000
65 -14.3953 2.00000
66 -14.3230 2.00000
67 -14.2652 2.00000
68 -14.1963 2.00000
69 -14.1732 2.00000
70 -14.1509 2.00000
71 -14.0628 2.00000
72 -14.0056 2.00000
73 -13.9612 2.00000
74 -13.9491 2.00000
75 -13.9007 2.00000
76 -13.8415 2.00000
77 -13.6917 2.00000
78 -13.6304 2.00000
79 -13.4692 2.00000
80 -13.3646 2.00000
81 -13.0195 2.00000
82 -12.8935 2.00000
83 -12.8741 2.00000
84 -12.7519 2.00000
85 -12.6359 2.00000
86 -12.5342 2.00000
87 -12.5194 2.00000
88 -12.4824 2.00000
89 -12.4229 2.00000
90 -12.2622 2.00000
91 -12.1564 2.00000
92 -11.9879 2.00000
93 -11.9317 2.00000
94 -11.7060 2.00000
95 -11.6735 2.00000
96 -11.5917 2.00000
97 -11.4464 2.00000
98 -11.4244 2.00000
99 -11.3047 2.00000
100 -11.1786 2.00000
101 -11.1425 2.00000
102 -11.0476 2.00000
103 -11.0219 2.00000
104 -10.9717 2.00000
105 -10.9459 2.00000
106 -10.8731 2.00000
107 -10.8110 2.00000
108 -10.6686 2.00000
109 -10.6241 2.00000
110 -10.5477 2.00000
111 -10.5272 2.00000
112 -10.5032 2.00000
113 -10.3944 2.00000
114 -10.3500 2.00000
115 -10.3075 2.00000
116 -10.2521 2.00000
117 -10.2419 2.00000
118 -10.1763 2.00000
119 -10.1629 2.00000
120 -10.0730 2.00000
121 -10.0371 2.00000
122 -9.9791 2.00000
123 -9.8955 2.00000
124 -9.7773 2.00000
125 -9.6862 2.00000
126 -9.5504 2.00000
127 -9.4504 2.00000
128 -9.3957 2.00000
129 -9.3059 2.00000
130 -9.1928 2.00000
131 -9.1513 2.00000
132 -9.0936 2.00000
133 -9.0741 2.00000
134 -9.0199 2.00000
135 -8.9251 2.00000
136 -8.8399 2.00000
137 -8.7929 2.00000
138 -8.7788 2.00000
139 -8.7610 2.00000
140 -8.6855 2.00000
141 -8.6708 2.00000
142 -8.4390 2.00000
143 -8.3783 2.00000
144 -8.3230 2.00000
145 -8.2586 2.00000
146 -8.1221 2.00000
147 -8.0850 2.00000
148 -8.0513 2.00000
149 -7.9945 2.00000
150 -7.8785 2.00000
151 -7.8406 2.00000
152 -7.8159 2.00000
153 -7.7716 2.00000
154 -7.7570 2.00000
155 -7.6842 2.00000
156 -7.6426 2.00000
157 -7.5978 2.00000
158 -7.5486 2.00000
159 -7.5038 2.00000
160 -7.3969 2.00000
161 -7.3699 2.00000
162 -7.3191 2.00000
163 -7.2775 2.00000
164 -7.1938 2.00000
165 -7.1744 2.00000
166 -7.1377 2.00000
167 -7.1156 2.00000
168 -7.1082 2.00000
169 -7.0908 2.00000
170 -7.0796 2.00000
171 -7.0304 2.00000
172 -7.0066 2.00000
173 -6.9970 2.00000
174 -6.9747 2.00000
175 -6.9365 2.00000
176 -6.9101 2.00000
177 -6.8874 2.00000
178 -6.8652 2.00000
179 -6.8287 2.00000
180 -6.7945 2.00000
181 -6.7890 2.00000
182 -6.7723 2.00000
183 -6.7214 2.00000
184 -6.7148 2.00000
185 -6.6693 2.00000
186 -6.6648 2.00000
187 -6.6361 2.00000
188 -6.6171 2.00000
189 -6.5661 2.00000
190 -6.5514 2.00000
191 -6.5021 2.00000
192 -6.4565 2.00000
193 -6.4357 2.00000
194 -6.4169 2.00000
195 -6.3751 2.00000
196 -6.3597 2.00000
197 -6.3532 2.00000
198 -6.3315 2.00000
199 -6.3122 2.00000
200 -6.2674 2.00000
201 -6.2479 2.00000
202 -6.2041 2.00000
203 -6.1720 2.00000
204 -6.1561 2.00000
205 -6.1244 2.00000
206 -6.1011 2.00000
207 -6.0827 2.00000
208 -6.0779 2.00000
209 -6.0259 2.00000
210 -5.9997 2.00000
211 -5.9829 2.00000
212 -5.9711 2.00000
213 -5.9286 2.00000
214 -5.9167 2.00000
215 -5.8931 2.00000
216 -5.8834 2.00000
217 -5.8666 2.00000
218 -5.8459 2.00000
219 -5.8266 2.00000
220 -5.8013 2.00000
221 -5.7783 2.00000
222 -5.7494 2.00000
223 -5.7286 2.00000
224 -5.6900 2.00000
225 -5.6705 2.00000
226 -5.6591 2.00000
227 -5.6171 2.00000
228 -5.5975 2.00000
229 -5.5540 2.00000
230 -5.5308 2.00000
231 -5.5099 2.00000
232 -5.4954 2.00000
233 -5.4942 2.00000
234 -5.4380 2.00000
235 -5.4257 2.00000
236 -5.3779 2.00000
237 -5.3554 2.00000
238 -5.3320 2.00000
239 -5.3036 2.00000
240 -5.2876 2.00000
241 -5.2641 2.00000
242 -5.2304 2.00000
243 -5.2148 2.00000
244 -5.1845 2.00000
245 -5.1641 2.00000
246 -5.1512 2.00000
247 -5.0940 2.00000
248 -5.0827 2.00000
249 -5.0692 2.00000
250 -5.0605 2.00000
251 -5.0303 2.00000
252 -4.9885 2.00000
253 -4.9579 2.00000
254 -4.9413 2.00000
255 -4.9110 2.00000
256 -4.8951 2.00000
257 -4.8277 2.00000
258 -4.8161 2.00000
259 -4.7874 2.00000
260 -4.7577 2.00000
261 -4.7456 2.00000
262 -4.7128 2.00000
263 -4.6692 2.00000
264 -4.6170 2.00000
265 -4.6032 2.00000
266 -4.5366 2.00000
267 -4.4629 2.00000
268 -4.3736 2.00000
269 -4.3265 2.00000
270 -4.2922 2.00000
271 -4.2670 2.00000
272 -4.1249 2.00000
273 -4.1196 2.00000
274 -4.0877 2.00000
275 -4.0576 2.00000
276 -3.9716 2.00000
277 -3.9630 2.00000
278 -3.8398 2.00000
279 -3.7862 2.00000
280 -3.6805 2.00000
281 -3.5750 2.00000
282 -3.5355 2.00000
283 -3.4249 2.00000
284 -3.4144 2.00000
285 -3.3990 2.00000
286 -3.3890 2.00000
287 -3.2583 2.00000
288 -3.1131 2.00000
289 -3.0415 2.00000
290 -2.9648 2.00000
291 -2.9148 2.00000
292 -2.8811 2.00000
293 -2.8461 2.00000
294 -2.8449 2.00000
295 -2.8257 2.00000
296 -2.7898 2.00000
297 -2.7595 2.00000
298 -2.7298 2.00000
299 -2.7216 2.00000
300 -2.6567 2.00000
301 -2.6105 2.00000
302 -2.6050 2.00000
303 -2.5779 2.00000
304 -2.5394 2.00000
305 -2.4921 2.00000
306 -2.4708 2.00000
307 -2.4496 2.00000
308 -2.3697 2.00000
309 -2.3564 2.00000
310 -2.3516 2.00000
311 -2.3316 2.00000
312 -2.2969 2.00000
313 -2.2765 2.00000
314 -2.2674 2.00000
315 -2.2159 2.00000
316 -2.1993 2.00000
317 -2.1650 2.00000
318 -2.0525 2.00000
319 -1.9675 2.00000
320 -1.9181 2.00000
321 -1.8763 2.00000
322 -1.8399 2.00000
323 -1.8276 2.00000
324 -1.7925 2.00000
325 -1.7824 2.00000
326 -1.7689 2.00000
327 -1.7528 2.00000
328 -1.7220 2.00000
329 -1.6625 2.00000
330 -1.6229 2.00000
331 -1.6163 2.00000
332 -1.5393 2.00000
333 -1.5270 2.00000
334 -1.4812 2.00000
335 -1.4765 2.00000
336 -1.4483 2.00000
337 -1.4290 2.00000
338 -1.3892 2.00000
339 -1.3739 2.00000
340 -1.2958 2.00000
341 -1.1842 2.00000
342 -0.8773 2.00219
343 -0.7028 2.04248
344 -0.6299 2.07018
345 -0.5316 1.97174
346 -0.5130 1.91340
347 0.5074 -0.00000
348 0.6164 -0.00000
349 0.8122 -0.00000
350 0.8727 -0.00000
351 1.0496 -0.00000
352 1.1756 -0.00000
353 1.6287 -0.00000
354 1.6460 -0.00000
355 1.7928 -0.00000
356 1.8165 -0.00000
357 1.8666 -0.00000
358 1.9412 -0.00000
359 1.9556 -0.00000
360 2.1393 -0.00000
361 2.2064 -0.00000
362 2.7075 -0.00000
363 2.9437 -0.00000
364 3.0363 -0.00000
365 3.0502 -0.00000
366 3.1004 -0.00000
367 3.1919 -0.00000
368 3.2172 -0.00000
369 3.2500 -0.00000
370 3.3308 -0.00000
371 3.3456 -0.00000
372 3.3830 -0.00000
373 3.4090 -0.00000
374 3.4987 -0.00000
375 3.5702 -0.00000
376 3.5744 -0.00000
377 3.6126 -0.00000
378 3.6335 -0.00000
379 3.7131 -0.00000
380 3.8056 -0.00000
381 3.8392 -0.00000
382 4.0200 -0.00000
383 4.1002 -0.00000
384 4.2011 -0.00000
385 4.4287 -0.00000
386 4.5922 -0.00000
387 4.6232 -0.00000
388 4.6554 -0.00000
389 4.6741 -0.00000
390 4.6933 -0.00000
391 4.7492 -0.00000
392 4.7793 -0.00000
393 4.8195 -0.00000
394 4.8481 -0.00000
395 4.8914 -0.00000
396 4.9671 0.00000
397 4.9819 0.00000
398 5.0104 0.00000
399 5.0298 0.00000
400 5.0567 0.00000
401 5.0745 0.00000
402 5.1224 0.00000
403 5.1326 0.00000
404 5.1631 0.00000
405 5.2479 0.00000
406 5.2775 0.00000
407 5.4033 0.00000
408 5.4514 0.00000
409 5.5002 0.00000
410 5.5627 0.00000
411 5.6380 0.00000
412 5.7003 0.00000
413 5.7375 0.00000
414 5.8317 0.00000
415 5.9065 0.00000
416 5.9799 0.00000
417 6.0183 0.00000
418 6.1157 0.00000
419 6.1818 0.00000
420 6.2057 0.00000
421 6.2492 0.00000
422 6.3061 0.00000
423 6.3589 0.00000
424 6.3909 0.00000
425 6.4010 0.00000
426 6.4615 0.00000
427 6.5454 0.00000
428 6.5914 0.00000
429 6.6269 0.00000
430 6.7021 0.00000
431 6.7292 0.00000
432 6.7481 0.00000
433 6.7634 0.00000
434 6.8132 0.00000
435 6.8223 0.00000
436 6.8792 0.00000
437 6.9169 0.00000
438 6.9492 0.00000
439 6.9700 0.00000
440 7.0179 0.00000
441 7.0340 0.00000
442 7.0614 0.00000
443 7.1098 0.00000
444 7.1620 0.00000
445 7.1695 0.00000
446 7.2061 0.00000
447 7.2292 0.00000
448 7.2631 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.458 -0.028 -0.317 -0.106 -0.003 -0.070
-4.358 2.233 0.289 0.050 0.242 0.068 0.003 0.046
-0.458 0.289 1.887 -0.199 0.248 0.204 -0.039 0.035
-0.028 0.050 -0.199 1.396 0.207 -0.039 0.118 0.027
-0.317 0.242 0.248 0.207 1.528 0.035 0.027 0.131
-0.106 0.068 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3823.12368 77.39628 -2991.68736 -213.87262 2270.49106 1109.83863
Hartree 5988.22702 9646.70702 6508.61098 -329.78269 1151.27252 201.58234
E(xc) -2772.45422 -2774.31360 -2772.10020 0.97451 5.90187 4.87581
Local -10800.29121-18450.50510-12210.20578 569.98005 -3348.18429 -1232.19962
n-local -1259.95837 -1258.57117 -1257.71438 -7.93402 0.44921 -5.20036
augment 137.09639 139.34900 140.84978 -0.37811 2.22841 0.25445
Kinetic 11610.43204 11702.75189 11662.10264 -18.18044 -87.09478 -74.74169
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7729576 -16.8865957 -19.8452299 0.8066953 -4.9360084 4.4095609
in kB -12.9601685 -11.0683050 -13.0075393 0.5287477 -3.2353026 2.8902430
external PRESSURE = -12.3453376 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.493E+02 -.139E+02 -.765E+02 0.529E+02 0.152E+02 0.788E+02 -.354E+01 -.112E+01 -.227E+01 -.299E-02 -.623E-02 0.159E-02
-.556E+02 0.704E+02 -.957E+02 0.561E+02 -.711E+02 0.963E+02 -.502E+00 0.676E+00 -.570E+00 -.298E-02 -.513E-02 0.838E-03
-.515E+02 -.249E+02 -.191E+02 0.521E+02 0.260E+02 0.189E+02 -.603E+00 -.105E+01 0.214E+00 -.275E-02 0.395E-02 -.213E-02
-.291E+02 -.234E+01 -.432E+01 0.326E+02 0.303E+01 0.708E+01 -.356E+01 -.851E+00 -.264E+01 -.408E-02 0.456E-02 -.445E-02
-.539E+02 -.754E+02 -.552E+01 0.541E+02 0.788E+02 0.387E+01 -.130E+00 -.337E+01 0.169E+01 -.283E-02 0.476E-02 -.234E-02
-.592E+02 -.819E+01 0.152E+01 0.586E+02 0.866E+01 -.267E+01 0.519E+00 -.512E+00 0.114E+01 0.852E-03 0.309E-02 -.302E-03
-.395E+02 0.109E+03 -.436E+02 0.391E+02 -.110E+03 0.433E+02 0.448E+00 0.107E+01 0.279E+00 0.319E-03 -.524E-02 0.226E-02
-.359E+02 0.149E+03 -.125E+03 0.357E+02 -.151E+03 0.126E+03 0.231E+00 0.291E+01 -.118E+01 -.554E-03 -.731E-02 0.286E-02
-.917E+01 0.680E+02 0.270E+02 0.662E+01 -.686E+02 -.305E+02 0.252E+01 0.779E+00 0.347E+01 0.107E-02 -.731E-02 0.347E-02
-.438E+02 0.236E+02 0.221E+02 0.409E+02 -.256E+02 -.249E+02 0.287E+01 0.194E+01 0.287E+01 -.242E-04 0.493E-02 -.268E-02
-.332E+02 0.232E+02 0.881E+01 0.345E+02 -.207E+02 -.326E+01 -.131E+01 -.251E+01 -.552E+01 0.768E-03 -.412E-03 -.669E-03
-.965E+02 -.434E+02 0.116E+03 0.980E+02 0.441E+02 -.118E+03 -.152E+01 -.708E+00 0.125E+01 0.296E-02 0.383E-02 -.744E-04
-.605E+02 -.902E+02 0.920E+02 0.624E+02 0.916E+02 -.926E+02 -.195E+01 -.145E+01 0.628E+00 0.264E-02 0.260E-02 -.405E-02
0.363E+02 -.357E+01 0.101E+03 -.364E+02 0.323E+00 -.108E+03 0.960E-01 0.324E+01 0.672E+01 -.608E-03 0.144E-02 -.500E-03
0.147E+03 0.605E+02 -.491E+01 -.148E+03 -.611E+02 0.598E+01 0.134E+01 0.626E+00 -.103E+01 -.164E-02 -.851E-03 -.581E-03
0.129E+03 0.997E+02 0.477E+01 -.130E+03 -.101E+03 -.479E+01 0.147E+01 0.891E+00 -.265E-01 -.144E-02 -.947E-03 0.127E-02
-.126E+02 -.717E+02 0.710E+02 0.162E+02 0.782E+02 -.693E+02 -.361E+01 -.655E+01 -.173E+01 0.120E-02 0.530E-02 -.186E-03
-.103E+03 0.951E+01 0.627E+02 0.105E+03 -.111E+02 -.629E+02 -.198E+01 0.161E+01 0.274E+00 0.279E-02 0.429E-02 -.448E-03
-.140E+03 -.174E+02 0.233E+02 0.142E+03 0.170E+02 -.237E+02 -.223E+01 0.421E+00 0.337E+00 0.119E-02 0.127E-02 -.647E-03
-.265E+02 -.313E+01 0.364E+02 0.239E+02 -.218E+01 -.395E+02 0.252E+01 0.536E+01 0.315E+01 0.137E-02 -.543E-04 -.364E-03
0.622E+02 -.839E+02 0.130E+02 -.636E+02 0.848E+02 -.122E+02 0.145E+01 -.836E+00 -.725E+00 0.868E-04 0.703E-03 -.539E-03
0.915E+02 -.598E+02 0.642E+02 -.935E+02 0.599E+02 -.642E+02 0.199E+01 -.731E-01 0.439E-01 0.661E-03 0.317E-02 -.334E-03
-.336E+02 -.174E+02 -.257E+02 0.344E+02 0.211E+02 0.280E+02 -.914E+00 -.353E+01 -.233E+01 0.333E-02 -.636E-03 0.368E-02
-.427E+02 0.294E+02 -.465E+02 0.437E+02 -.293E+02 0.474E+02 -.954E+00 -.293E-01 -.915E+00 0.193E-02 -.873E-03 0.258E-02
0.351E+02 -.465E+02 -.110E+02 -.356E+02 0.475E+02 0.113E+02 0.481E+00 -.110E+01 -.338E+00 -.442E-04 0.878E-03 0.506E-03
-.299E+02 -.305E+02 -.234E+02 0.315E+02 0.334E+02 0.264E+02 -.155E+01 -.296E+01 -.298E+01 -.757E-04 0.305E-02 0.769E-03
0.106E+03 -.640E+02 -.310E+01 -.108E+03 0.658E+02 0.183E+01 0.229E+01 -.178E+01 0.126E+01 0.831E-03 -.741E-03 -.108E-03
0.985E+02 -.193E+02 -.290E+02 -.994E+02 0.193E+02 0.282E+02 0.896E+00 -.121E-01 0.753E+00 0.604E-03 -.737E-03 -.424E-03
0.290E+02 0.528E+02 -.659E+02 -.286E+02 -.540E+02 0.657E+02 -.411E+00 0.124E+01 0.105E+00 0.230E-02 -.243E-02 0.203E-02
-.467E+02 0.831E+02 -.772E+02 0.492E+02 -.852E+02 0.788E+02 -.246E+01 0.212E+01 -.167E+01 0.186E-02 -.153E-02 0.271E-02
0.834E+02 0.265E+02 -.406E+02 -.855E+02 -.294E+02 0.381E+02 0.202E+01 0.299E+01 0.248E+01 0.939E-03 -.332E-02 0.141E-02
0.645E+02 0.189E+02 -.499E+02 -.657E+02 -.226E+02 0.481E+02 0.125E+01 0.370E+01 0.174E+01 0.753E-03 -.121E-02 -.656E-03
0.790E+02 -.551E+02 -.595E+02 -.748E+02 0.606E+02 0.604E+02 -.417E+01 -.549E+01 -.883E+00 -.132E-02 -.343E-02 0.845E-03
0.265E+02 0.601E+02 -.142E+03 -.261E+02 -.615E+02 0.144E+03 -.416E+00 0.131E+01 -.250E+01 -.364E-03 -.308E-02 0.342E-02
-.403E+02 0.553E+02 -.126E+03 0.413E+02 -.557E+02 0.127E+03 -.107E+01 0.482E+00 -.149E+01 0.145E-02 0.131E-02 0.381E-02
0.706E+02 0.127E+02 -.307E+01 -.760E+02 -.174E+02 0.283E+01 0.538E+01 0.469E+01 0.248E+00 0.160E-02 0.564E-02 0.987E-03
0.116E+03 -.856E+02 0.765E+02 -.117E+03 0.882E+02 -.787E+02 0.641E+00 -.260E+01 0.216E+01 0.164E-03 0.488E-02 -.271E-02
0.135E+03 -.801E+02 0.648E+02 -.136E+03 0.810E+02 -.668E+02 0.108E+01 -.991E+00 0.208E+01 -.128E-02 0.206E-02 -.351E-02
-.419E+02 -.775E+01 -.553E+02 0.436E+02 0.998E+01 0.617E+02 -.167E+01 -.222E+01 -.640E+01 -.117E-02 0.456E-02 0.334E-02
-.163E+03 0.367E+01 0.235E+01 0.165E+03 -.433E+01 -.352E+01 -.203E+01 0.638E+00 0.115E+01 -.425E-02 0.411E-02 0.309E-02
-.189E+03 -.174E+02 -.245E+02 0.191E+03 0.170E+02 0.247E+02 -.217E+01 0.388E+00 -.109E+00 -.507E-02 0.332E-02 -.238E-02
-.771E+02 -.294E+02 0.191E+02 0.764E+02 0.284E+02 -.256E+02 0.705E+00 0.101E+01 0.651E+01 -.218E-02 0.235E-02 -.521E-02
0.800E+02 -.499E+02 -.398E+02 -.814E+02 0.504E+02 0.405E+02 0.143E+01 -.491E+00 -.648E+00 0.355E-03 0.122E-02 -.375E-02
0.129E+03 -.905E+01 -.149E+02 -.131E+03 0.929E+01 0.145E+02 0.211E+01 -.252E+00 0.301E+00 0.225E-02 0.324E-02 0.148E-02
-.298E+02 -.848E+01 -.359E+02 0.295E+02 0.105E+02 0.397E+02 0.258E+00 -.199E+01 -.388E+01 -.262E-02 0.111E-02 0.150E-03
0.484E+02 0.300E+02 0.845E+01 -.492E+02 -.303E+02 -.744E+01 0.852E+00 0.318E+00 -.984E+00 -.140E-02 0.517E-03 -.481E-03
-.513E+02 -.611E+02 0.582E+02 0.519E+02 0.621E+02 -.578E+02 -.609E+00 -.966E+00 -.475E+00 -.137E-02 0.137E-02 -.108E-02
-.396E+02 -.477E+02 0.123E+02 0.388E+02 0.484E+02 -.823E+01 0.768E+00 -.684E+00 -.409E+01 -.904E-03 0.208E-02 -.326E-02
-.102E+03 -.793E+02 0.991E+02 0.104E+03 0.811E+02 -.992E+02 -.243E+01 -.184E+01 0.163E+00 -.226E-02 0.129E-03 -.315E-02
-.193E+02 -.186E+02 0.921E+02 0.201E+02 0.186E+02 -.928E+02 -.781E+00 0.632E-01 0.606E+00 -.411E-02 -.250E-03 -.241E-03
0.114E+03 0.447E+02 0.798E+02 -.115E+03 -.454E+02 -.800E+02 0.893E+00 0.703E+00 0.330E+00 -.265E-02 -.812E-04 0.394E-03
0.138E+03 0.828E+02 0.266E+02 -.141E+03 -.851E+02 -.263E+02 0.258E+01 0.223E+01 -.296E+00 -.895E-03 0.878E-03 0.122E-02
0.737E+02 0.289E+02 0.629E+02 -.724E+02 -.301E+02 -.665E+02 -.123E+01 0.115E+01 0.360E+01 -.104E-02 0.136E-02 0.283E-02
-.182E+02 -.444E+02 0.134E+02 0.172E+02 0.478E+02 -.179E+02 0.101E+01 -.344E+01 0.450E+01 -.378E-02 0.900E-03 0.234E-02
0.372E+02 -.159E+02 -.690E+02 -.389E+02 0.176E+02 0.747E+02 0.169E+01 -.176E+01 -.572E+01 -.200E-02 -.878E-04 0.364E-02
0.161E+03 0.214E+02 0.464E+01 -.163E+03 -.221E+02 -.617E+01 0.243E+01 0.723E+00 0.149E+01 0.941E-03 0.420E-03 0.334E-02
0.157E+03 0.153E+02 -.282E+02 -.158E+03 -.159E+02 0.280E+02 0.151E+01 0.615E+00 0.244E+00 0.205E-02 -.918E-03 -.112E-03
-.154E+02 -.386E+02 -.262E+02 0.171E+02 0.368E+02 0.189E+02 -.174E+01 0.180E+01 0.728E+01 -.589E-03 -.249E-02 -.229E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.172E+01 -.714E+00 -.867E+00 -.197E-02 -.242E-02 -.126E-02
-.144E+03 -.393E+02 -.992E+02 0.147E+03 0.390E+02 0.995E+02 -.227E+01 0.265E+00 -.352E+00 -.316E-02 -.663E-03 0.252E-02
0.230E+01 -.262E+02 -.162E+02 -.834E+01 0.296E+02 0.186E+02 0.598E+01 -.346E+01 -.243E+01 0.128E-02 -.340E-02 -.208E-02
0.369E+02 -.374E+02 0.104E+03 -.373E+02 0.380E+02 -.106E+03 0.475E+00 -.548E+00 0.263E+01 -.125E-02 -.191E-02 -.265E-02
0.970E+02 -.621E+02 0.127E+03 -.979E+02 0.630E+02 -.128E+03 0.861E+00 -.906E+00 0.111E+01 -.895E-03 -.131E-02 -.262E-02
0.313E+02 0.402E+02 0.480E+02 -.276E+02 -.441E+02 -.510E+02 -.363E+01 0.388E+01 0.305E+01 -.208E-03 -.306E-04 -.184E-02
-.167E+02 0.501E+02 -.114E+03 0.166E+02 -.499E+02 0.115E+03 0.222E-01 -.187E+00 -.935E+00 0.162E-02 -.112E-02 0.613E-03
-.757E+02 0.535E+02 -.946E+02 0.767E+02 -.543E+02 0.957E+02 -.952E+00 0.774E+00 -.114E+01 0.801E-03 -.182E-02 -.198E-03
0.562E+02 -.202E+01 0.403E+02 -.579E+02 0.465E+01 -.375E+02 0.167E+01 -.268E+01 -.281E+01 0.188E-02 -.149E-03 -.192E-03
0.827E+02 0.513E+02 0.436E+02 -.838E+02 -.518E+02 -.432E+02 0.111E+01 0.573E+00 -.391E+00 0.270E-02 -.188E-02 0.418E-03
-.303E+02 -.226E+02 0.199E+02 0.305E+02 0.235E+02 -.193E+02 -.158E+00 -.947E+00 -.669E+00 0.220E-02 -.233E-02 0.616E-03
0.399E+02 -.954E+01 0.201E+02 -.424E+02 0.113E+02 -.170E+02 0.242E+01 -.174E+01 -.308E+01 0.248E-02 -.168E-02 -.673E-03
-.116E+03 -.439E+02 -.416E+01 0.119E+03 0.460E+02 0.409E+01 -.264E+01 -.208E+01 0.971E-01 0.144E-02 -.374E-02 -.374E-03
-.798E+02 0.187E+02 -.186E+02 0.809E+02 -.185E+02 0.182E+02 -.109E+01 -.283E+00 0.339E+00 0.708E-03 -.278E-02 0.989E-03
0.580E+02 0.923E+02 0.270E+00 -.586E+02 -.930E+02 -.991E+00 0.556E+00 0.762E+00 0.733E+00 0.210E-02 -.190E-02 -.120E-03
0.139E+03 0.959E+02 0.384E+02 -.141E+03 -.977E+02 -.386E+02 0.238E+01 0.174E+01 0.177E+00 0.194E-02 -.101E-02 0.997E-03
-.754E+01 0.748E+02 0.298E+01 0.100E+02 -.770E+02 -.567E+01 -.248E+01 0.224E+01 0.268E+01 0.181E-02 -.110E-02 -.457E-03
-.530E+02 0.450E+02 -.421E+02 0.542E+02 -.478E+02 0.392E+02 -.119E+01 0.289E+01 0.293E+01 0.911E-03 -.334E-02 0.798E-04
-.193E+02 0.138E+01 -.744E+02 0.163E+02 0.392E+01 0.765E+02 0.298E+01 -.534E+01 -.211E+01 -.558E-03 0.282E-02 0.195E-02
0.765E+02 0.653E+02 0.533E+02 -.783E+02 -.670E+02 -.548E+02 0.180E+01 0.162E+01 0.147E+01 -.310E-02 0.298E-02 0.160E-02
0.712E+02 0.623E+02 0.147E+02 -.733E+02 -.631E+02 -.150E+02 0.207E+01 0.800E+00 0.336E+00 -.133E-02 0.131E-02 0.158E-02
-.751E+02 0.338E+02 -.642E+02 0.784E+02 -.404E+02 0.629E+02 -.327E+01 0.658E+01 0.132E+01 -.250E-02 0.175E-02 0.230E-02
-.145E+03 -.656E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.120E+01 -.885E+00 -.187E-02 0.139E-02 0.219E-02
-.154E+03 -.238E+02 -.147E+03 0.157E+03 0.239E+02 0.148E+03 -.253E+01 -.104E+00 -.146E+01 -.143E-02 0.130E-02 0.119E-02
-.473E+02 -.546E+02 0.331E+02 0.443E+02 0.545E+02 -.370E+02 0.298E+01 0.130E+00 0.391E+01 -.798E-03 -.258E-02 0.357E-02
0.767E+00 -.709E+02 -.460E+02 -.881E-01 0.721E+02 0.480E+02 -.649E+00 -.123E+01 -.206E+01 -.275E-02 -.192E-02 0.478E-02
0.118E+03 0.192E+01 0.133E+02 -.120E+03 -.300E+01 -.125E+02 0.201E+01 0.111E+01 -.772E+00 -.279E-02 -.289E-02 0.284E-02
-.222E+02 0.864E+01 0.828E+02 0.259E+02 -.122E+02 -.792E+02 -.369E+01 0.348E+01 -.362E+01 -.227E-02 -.741E-03 -.208E-02
-.840E+02 -.704E+02 0.156E+03 0.857E+02 0.710E+02 -.158E+03 -.159E+01 -.606E+00 0.141E+01 -.755E-03 -.828E-03 -.281E-02
-.135E+03 -.556E+02 0.685E+02 0.138E+03 0.554E+02 -.686E+02 -.320E+01 0.172E+00 0.124E+00 0.228E-02 -.120E-02 -.695E-03
0.402E+02 -.229E+02 0.549E+02 -.408E+02 0.274E+02 -.574E+02 0.546E+00 -.442E+01 0.250E+01 -.138E-03 -.723E-03 -.134E-02
0.924E+01 -.264E+02 -.191E+02 -.993E+01 0.279E+02 0.191E+02 0.684E+00 -.154E+01 0.877E-01 -.254E-03 0.171E-02 -.151E-02
-.761E+02 0.772E+01 0.111E+03 0.762E+02 -.684E+01 -.113E+03 -.839E-01 -.870E+00 0.140E+01 -.207E-02 0.823E-03 0.136E-02
-.158E+02 -.253E+02 0.976E+02 0.135E+02 0.293E+02 -.993E+02 0.229E+01 -.400E+01 0.160E+01 -.214E-02 -.778E-03 0.204E-03
-.132E+03 0.543E+02 0.167E+03 0.133E+03 -.549E+02 -.170E+03 -.877E+00 0.576E+00 0.301E+01 -.276E-02 0.211E-02 0.742E-03
-.105E+03 0.534E+02 0.795E+02 0.106E+03 -.541E+02 -.802E+02 -.522E+00 0.762E+00 0.680E+00 0.266E-03 0.155E-03 0.109E-02
-.450E+02 -.314E+01 -.803E+02 0.452E+02 0.281E+01 0.812E+02 -.215E+00 0.308E+00 -.841E+00 0.212E-02 0.115E-03 -.209E-02
0.239E+02 -.378E+02 -.136E+03 -.256E+02 0.387E+02 0.139E+03 0.161E+01 -.852E+00 -.272E+01 0.199E-02 -.130E-02 -.109E-02
-.174E+02 0.206E+02 -.460E+02 0.196E+02 -.241E+02 0.472E+02 -.226E+01 0.361E+01 -.113E+01 0.251E-02 0.947E-03 -.249E-02
-.279E+02 0.699E+02 0.372E+02 0.304E+02 -.730E+02 -.349E+02 -.253E+01 0.305E+01 -.237E+01 -.591E-03 0.305E-02 0.103E-02
0.404E+02 -.340E+02 0.623E+02 -.436E+02 0.389E+02 -.647E+02 0.317E+01 -.493E+01 0.235E+01 0.390E-03 0.600E-02 -.300E-02
0.659E+02 0.829E+02 0.157E+03 -.666E+02 -.845E+02 -.158E+03 0.603E+00 0.168E+01 0.113E+01 0.355E-02 0.702E-02 0.245E-02
0.835E+02 0.475E+02 0.161E+03 -.845E+02 -.484E+02 -.163E+03 0.100E+01 0.808E+00 0.173E+01 0.341E-02 0.741E-02 0.294E-02
0.185E+02 0.142E+02 0.301E+02 -.142E+02 -.197E+02 -.288E+02 -.433E+01 0.552E+01 -.133E+01 0.228E-02 -.491E-03 -.310E-02
-.870E+01 -.111E+03 -.662E+02 0.903E+01 0.113E+03 0.675E+02 -.300E+00 -.193E+01 -.127E+01 -.124E-03 -.210E-02 -.742E-02
-.450E+02 -.961E+02 -.716E+02 0.459E+02 0.969E+02 0.730E+02 -.918E+00 -.660E+00 -.136E+01 -.673E-03 -.118E-02 -.745E-02
0.633E+02 -.481E+01 0.325E+02 -.674E+02 0.674E+01 -.389E+02 0.405E+01 -.194E+01 0.649E+01 0.104E-02 -.156E-03 -.920E-03
0.112E+03 -.486E+02 -.875E+02 -.114E+03 0.496E+02 0.893E+02 0.187E+01 -.990E+00 -.192E+01 0.263E-02 -.203E-02 -.116E-02
0.108E+03 -.737E+02 -.423E+02 -.109E+03 0.744E+02 0.420E+02 0.977E+00 -.692E+00 0.348E+00 0.147E-02 -.178E-02 -.464E-03
0.449E+02 -.433E+02 0.299E+02 -.462E+02 0.441E+02 -.318E+02 0.127E+01 -.839E+00 0.175E+01 0.437E-03 -.433E-03 0.386E-02
-.273E+02 0.448E+02 0.586E+02 0.270E+02 -.446E+02 -.597E+02 0.307E+00 -.215E+00 0.112E+01 -.135E-03 0.106E-02 0.359E-02
-.611E+02 0.708E+02 0.537E+02 0.622E+02 -.713E+02 -.550E+02 -.107E+01 0.469E+00 0.121E+01 0.352E-04 0.128E-02 0.402E-02
0.108E+03 0.493E+01 0.642E+02 -.113E+03 -.474E+01 -.657E+02 0.485E+01 -.201E+00 0.151E+01 -.664E-02 0.524E-03 -.427E-02
-.130E+03 0.356E+02 -.942E+01 0.138E+03 -.368E+02 0.836E+01 -.827E+01 0.122E+01 0.107E+01 0.256E-02 -.269E-02 0.339E-02
-.408E+02 0.390E+02 0.506E+02 0.426E+02 -.406E+02 -.537E+02 -.178E+01 0.161E+01 0.309E+01 0.243E-02 -.400E-04 0.751E-03
0.825E+02 -.721E+02 -.121E+03 -.836E+02 0.747E+02 0.125E+03 0.110E+01 -.247E+01 -.473E+01 -.517E-03 -.513E-02 0.330E-03
-.975E+02 -.143E+02 0.730E+02 0.101E+03 0.132E+02 -.754E+02 -.359E+01 0.105E+01 0.239E+01 0.196E-04 0.543E-02 -.543E-02
0.710E+02 0.190E+01 -.743E+02 -.694E+02 -.335E+01 0.763E+02 -.154E+01 0.147E+01 -.203E+01 -.622E-02 -.202E-02 0.379E-02
0.311E+02 0.622E+02 0.118E+03 -.328E+02 -.639E+02 -.121E+03 0.170E+01 0.170E+01 0.361E+01 0.233E-02 0.963E-03 -.762E-03
0.105E+00 0.212E+02 -.135E+03 0.230E+00 -.217E+02 0.141E+03 -.355E+00 0.467E+00 -.546E+01 0.105E-02 -.188E-02 -.612E-03
0.112E+02 0.892E+02 0.825E+02 -.142E+02 -.960E+02 -.848E+02 0.304E+01 0.682E+01 0.229E+01 -.454E-02 -.323E-03 -.251E-02
0.651E+02 -.277E+02 0.689E+02 -.662E+02 0.283E+02 -.707E+02 0.110E+01 -.589E+00 0.182E+01 0.241E-02 0.472E-02 -.372E-02
0.134E+03 0.861E+01 0.204E+02 -.159E+03 -.237E+02 0.969E+01 0.245E+02 0.151E+02 -.301E+02 -.237E-02 0.163E-02 -.539E-02
0.644E+02 0.173E+03 -.167E+03 -.842E+02 -.223E+03 0.180E+03 0.198E+02 0.498E+02 -.123E+02 -.156E-02 -.107E-01 0.419E-02
0.724E+02 -.187E+03 0.237E+03 -.829E+02 0.228E+03 -.272E+03 0.105E+02 -.415E+02 0.350E+02 -.339E-02 0.193E-02 -.267E-02
-.276E+02 0.285E+03 -.141E+03 0.367E+02 -.329E+03 0.175E+03 -.912E+01 0.436E+02 -.344E+02 0.495E-03 -.781E-02 0.292E-04
-.169E+03 -.277E+03 0.208E+02 0.183E+03 0.330E+03 -.280E+02 -.140E+02 -.535E+02 0.718E+01 -.210E-02 0.802E-02 -.478E-02
-.641E+02 -.225E+02 0.105E+03 0.843E+02 0.348E+02 -.142E+03 -.202E+02 -.123E+02 0.374E+02 0.300E-02 0.142E-01 0.876E-02
-.104E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.474E+02 -.159E+02 0.343E-02 0.216E-02 0.656E-02
0.158E+03 -.623E+02 0.177E+03 -.196E+03 0.788E+02 -.213E+03 0.381E+02 -.165E+02 0.364E+02 0.895E-03 0.322E-02 0.162E-02
-.117E+03 0.817E+02 -.251E+03 0.159E+03 -.992E+02 0.283E+03 -.421E+02 0.175E+02 -.326E+02 -.189E-02 -.465E-02 0.287E-03
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.912E+02 0.329E+02 -.441E+02 0.907E+01 0.209E-02 -.153E-02 -.159E-02
-.156E+03 -.258E+02 -.142E+03 0.187E+03 0.178E+02 0.170E+03 -.312E+02 0.793E+01 -.278E+02 0.466E-03 -.619E-02 -.646E-02
-.246E+02 0.216E+03 0.110E+02 -.197E+01 -.262E+03 -.211E+02 0.265E+02 0.461E+02 0.102E+02 -.519E-02 0.304E-03 0.122E-02
-.246E+03 -.249E+03 0.180E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 -.246E-02 -.697E-03 -.428E-02
0.345E+03 0.132E+03 0.760E+01 -.395E+03 -.152E+03 0.220E+01 0.501E+02 0.202E+02 -.979E+01 0.228E-02 0.469E-02 0.304E-02
-.252E+03 -.994E+02 -.263E+03 0.284E+03 0.103E+03 0.304E+03 -.314E+02 -.392E+01 -.409E+02 0.238E-02 -.442E-02 0.746E-02
-.213E+03 -.574E+02 -.191E+03 0.234E+03 0.838E+02 0.216E+03 -.210E+02 -.264E+02 -.246E+02 0.162E-02 -.670E-02 0.515E-02
0.241E+03 0.232E+03 0.157E+03 -.274E+03 -.276E+03 -.171E+03 0.335E+02 0.443E+02 0.132E+02 -.169E-02 -.359E-02 -.375E-02
-.111E+03 -.661E+02 0.196E+03 0.155E+03 0.915E+02 -.216E+03 -.440E+02 -.253E+02 0.201E+02 0.121E-02 -.256E-02 -.419E-04
0.218E+03 0.158E+03 0.168E+02 -.269E+03 -.177E+03 -.763E+01 0.506E+02 0.186E+02 -.915E+01 -.781E-04 -.102E-02 -.336E-03
-.283E+03 -.184E+03 -.187E+03 0.321E+03 0.222E+03 0.202E+03 -.384E+02 -.381E+02 -.158E+02 0.319E-02 -.904E-03 0.144E-02
0.113E+03 -.982E+02 -.971E+02 -.122E+03 0.126E+03 0.130E+03 0.842E+01 -.276E+02 -.332E+02 0.478E-02 -.444E-02 -.485E-02
0.219E+03 0.534E+02 -.135E+03 -.245E+03 -.637E+02 0.181E+03 0.257E+02 0.103E+02 -.454E+02 0.222E-02 -.316E-02 0.921E-03
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 -.161E-02 -.374E-02 -.118E-02
0.877E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.314E+03 0.239E+02 -.271E+02 -.410E+02 0.464E-02 0.520E-03 -.233E-02
-.118E+02 0.832E+02 0.274E+03 0.188E+02 -.830E+02 -.330E+03 -.702E+01 -.226E+00 0.559E+02 -.182E-02 0.583E-02 0.156E-02
-.105E+02 -.423E+02 0.194E+01 0.107E+02 0.478E+02 -.422E+01 -.232E+00 -.557E+01 0.225E+01 -.700E-03 0.111E-02 -.129E-03
-.424E+01 0.563E+02 -.475E+02 0.372E+01 -.616E+02 0.500E+02 0.538E+00 0.536E+01 -.242E+01 -.142E-03 -.201E-02 0.600E-03
-.420E+02 -.143E+02 0.543E+02 0.454E+02 0.158E+02 -.589E+02 -.339E+01 -.148E+01 0.455E+01 0.924E-03 0.108E-02 -.223E-03
-.240E+02 -.429E+02 0.186E+02 0.278E+02 0.473E+02 -.182E+02 -.381E+01 -.443E+01 -.473E+00 0.107E-02 0.113E-02 -.119E-02
0.608E+02 0.206E+02 -.198E+02 -.645E+02 -.217E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 -.632E-03 -.267E-03 0.461E-04
0.563E+02 0.470E+02 -.249E+01 -.603E+02 -.512E+02 0.193E+01 0.392E+01 0.427E+01 0.591E+00 -.474E-03 -.659E-03 0.965E-04
-.346E+02 0.258E+02 0.194E+02 0.382E+02 -.301E+02 -.212E+02 -.359E+01 0.432E+01 0.181E+01 0.103E-02 0.658E-03 -.357E-03
-.639E+02 -.523E+01 -.115E+01 0.697E+02 0.543E+01 0.169E+01 -.585E+01 -.202E+00 -.525E+00 0.407E-03 0.222E-03 -.138E-03
0.289E+02 -.353E+02 -.112E+02 -.322E+02 0.395E+02 0.134E+02 0.334E+01 -.423E+01 -.226E+01 -.841E-04 0.278E-03 -.237E-04
0.440E+02 0.110E+01 0.175E+02 -.498E+02 -.191E+01 -.175E+02 0.578E+01 0.817E+00 0.202E-01 -.402E-03 0.788E-03 -.198E-03
0.399E+02 -.227E+02 0.228E+01 -.440E+02 0.260E+02 -.481E+01 0.416E+01 -.335E+01 0.254E+01 0.371E-03 -.379E-03 0.186E-04
-.237E+02 0.310E+02 -.248E+02 0.280E+02 -.343E+02 0.273E+02 -.428E+01 0.329E+01 -.250E+01 0.460E-03 -.495E-03 0.688E-03
-.267E+01 0.382E+02 -.614E+02 0.281E+01 -.427E+02 0.654E+02 -.137E+00 0.450E+01 -.398E+01 -.225E-03 -.920E-03 0.783E-03
-.433E+02 0.232E+02 -.558E+02 0.474E+02 -.234E+02 0.600E+02 -.409E+01 0.222E+00 -.415E+01 0.197E-04 0.619E-03 0.882E-03
0.326E+02 -.248E+02 0.330E+02 -.329E+02 0.295E+02 -.367E+02 0.283E+00 -.470E+01 0.371E+01 0.131E-03 0.123E-02 -.499E-03
0.405E+02 -.271E+02 0.346E+02 -.449E+02 0.277E+02 -.385E+02 0.440E+01 -.574E+00 0.392E+01 -.211E-03 0.249E-03 -.596E-03
-.562E+02 0.229E+01 0.156E+02 0.605E+02 -.367E+01 -.193E+02 -.433E+01 0.138E+01 0.370E+01 -.116E-02 0.115E-02 0.965E-03
-.711E+02 -.897E+01 -.119E+02 0.767E+02 0.916E+01 0.136E+02 -.560E+01 -.198E+00 -.167E+01 -.125E-02 0.115E-02 -.661E-03
0.452E+02 -.284E+02 -.234E+02 -.495E+02 0.300E+02 0.270E+02 0.431E+01 -.156E+01 -.358E+01 0.962E-04 0.848E-04 -.957E-03
0.751E+02 -.185E+01 0.962E+01 -.807E+02 0.146E+01 -.113E+02 0.559E+01 0.388E+00 0.167E+01 0.854E-03 0.998E-03 0.606E-03
-.519E+02 -.368E+02 0.300E+02 0.565E+02 0.404E+02 -.303E+02 -.468E+01 -.362E+01 0.232E+00 -.495E-03 0.174E-03 -.568E-03
0.482E+02 0.327E+02 -.607E+01 -.529E+02 -.363E+02 0.630E+01 0.468E+01 0.362E+01 -.201E+00 0.196E-03 0.263E-03 0.941E-04
0.655E+02 0.178E+02 0.127E+02 -.697E+02 -.200E+02 -.164E+02 0.416E+01 0.217E+01 0.376E+01 0.649E-03 0.320E-03 0.885E-03
0.653E+02 0.122E+02 -.873E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.233E+00 -.156E+01 0.478E-03 -.246E-03 0.418E-04
-.621E+02 -.323E+02 -.494E+02 0.661E+02 0.340E+02 0.532E+02 -.402E+01 -.168E+01 -.383E+01 -.415E-03 -.669E-03 -.430E-03
-.710E+02 -.834E+01 -.314E+02 0.767E+02 0.811E+01 0.301E+02 -.575E+01 0.232E+00 0.134E+01 -.695E-03 0.419E-04 0.769E-03
0.115E+02 -.696E+01 0.420E+02 -.108E+02 0.725E+01 -.479E+02 -.771E+00 -.287E+00 0.587E+01 -.135E-04 -.640E-03 -.582E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.282E+01 0.331E+01 0.398E-04 -.655E-03 -.319E-03
-.173E+01 0.145E+02 -.593E+02 0.127E+01 -.143E+02 0.650E+02 0.472E+00 -.249E+00 -.569E+01 0.377E-03 -.215E-04 0.445E-04
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 0.188E-03 -.367E-03 -.160E-03
-.401E+02 -.251E+02 -.973E+01 0.448E+02 0.286E+02 0.982E+01 -.471E+01 -.360E+01 -.110E+00 0.687E-03 -.571E-03 -.200E-03
0.554E+02 0.318E+02 0.183E+02 -.603E+02 -.352E+02 -.184E+02 0.484E+01 0.338E+01 0.118E+00 0.129E-03 -.511E-03 0.648E-04
0.412E+02 0.310E+02 0.387E+02 -.444E+02 -.354E+02 -.411E+02 0.322E+01 0.445E+01 0.244E+01 -.871E-03 0.566E-03 0.295E-03
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.588E+01 0.407E-01 0.831E+00 -.562E-03 0.319E-03 0.281E-03
-.456E+02 -.330E+02 -.476E+02 0.484E+02 0.373E+02 0.504E+02 -.280E+01 -.427E+01 -.279E+01 -.106E-03 0.691E-03 0.971E-03
-.680E+02 -.690E+01 -.522E+02 0.737E+02 0.623E+01 0.537E+02 -.575E+01 0.652E+00 -.155E+01 -.425E-04 0.470E-03 0.525E-03
0.653E+01 -.261E+02 -.575E+02 -.826E+01 0.278E+02 0.628E+02 0.173E+01 -.168E+01 -.520E+01 -.434E-03 -.713E-03 0.595E-03
0.733E+02 0.116E+02 0.788E-01 -.790E+02 -.125E+02 0.104E+01 0.573E+01 0.799E+00 -.111E+01 -.864E-03 -.569E-03 0.524E-03
-.339E+02 -.270E+02 0.653E+02 0.354E+02 0.295E+02 -.704E+02 -.153E+01 -.248E+01 0.515E+01 -.861E-04 -.183E-03 -.812E-03
-.412E+02 -.186E+02 0.138E+02 0.470E+02 0.197E+02 -.148E+02 -.577E+01 -.111E+01 0.980E+00 0.622E-03 -.119E-03 -.738E-04
-.408E+02 0.218E+02 0.635E+02 0.431E+02 -.232E+02 -.687E+02 -.234E+01 0.138E+01 0.524E+01 -.753E-03 0.101E-03 0.218E-03
0.242E+02 -.181E+02 -.570E+02 -.266E+02 0.194E+02 0.622E+02 0.241E+01 -.141E+01 -.521E+01 0.511E-03 -.220E-03 -.204E-03
0.229E+02 0.497E+02 0.551E+02 -.229E+02 -.548E+02 -.581E+02 0.477E-01 0.503E+01 0.301E+01 0.838E-03 0.152E-02 0.630E-03
0.380E+02 0.217E+02 0.614E+02 -.416E+02 -.223E+02 -.661E+02 0.352E+01 0.652E+00 0.463E+01 0.100E-02 0.180E-02 0.846E-03
-.519E-01 -.463E+02 -.372E+02 -.625E-01 0.513E+02 0.401E+02 0.111E+00 -.506E+01 -.295E+01 0.697E-04 -.703E-03 -.168E-02
-.276E+02 -.341E+02 -.468E+02 0.310E+02 0.346E+02 0.516E+02 -.333E+01 -.516E+00 -.477E+01 -.172E-03 -.144E-03 -.153E-02
0.379E+02 -.162E+02 -.447E+02 -.400E+02 0.176E+02 0.500E+02 0.209E+01 -.137E+01 -.534E+01 0.510E-03 -.545E-03 -.863E-03
0.440E+02 -.293E+02 -.180E+02 -.488E+02 0.324E+02 0.184E+02 0.484E+01 -.309E+01 -.443E+00 0.499E-03 -.891E-03 -.522E-04
-.144E+02 0.262E+02 0.249E+02 0.166E+02 -.277E+02 -.299E+02 -.222E+01 0.152E+01 0.507E+01 0.837E-04 0.402E-03 0.134E-02
-.398E+02 0.358E+02 0.210E+02 0.447E+02 -.387E+02 -.214E+02 -.494E+01 0.293E+01 0.482E+00 -.339E-04 0.477E-03 0.910E-03
0.561E+02 0.239E+01 0.317E+02 -.616E+02 -.422E+01 -.360E+02 0.557E+01 0.185E+01 0.430E+01 -.767E-03 -.120E-03 -.519E-03
0.935E+01 -.181E+02 0.177E+02 -.123E+02 0.199E+02 -.225E+02 0.290E+01 -.182E+01 0.485E+01 0.159E-03 -.189E-03 0.117E-02
-----------------------------------------------------------------------------------------------
0.851E+01 0.507E+01 0.602E+02 0.721E-12 -.814E-12 -.153E-12 -.853E+01 -.513E+01 -.601E+02 -.997E-02 0.841E-02 0.410E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60198 6.01855 11.88445 0.012989 0.104714 -0.045189
0.29712 6.71865 12.48294 0.032560 0.035170 0.016565
0.38377 7.99478 11.90650 -0.026380 -0.028129 -0.001819
12.77425 8.11110 10.87475 0.018226 -0.157679 0.112174
1.30551 8.93816 12.34469 0.041754 0.015358 0.041157
2.11999 8.52499 13.39333 -0.025915 -0.037502 -0.011163
2.04650 7.20662 0.48076 0.016923 0.019322 0.016509
1.13991 6.25353 0.03147 -0.021023 -0.024845 -0.000353
2.89811 7.17414 1.69858 -0.022098 0.153195 -0.097037
3.01475 9.32189 0.76532 -0.017644 -0.094658 0.036616
3.65987 9.07422 3.13321 -0.009956 0.008327 0.021670
4.59343 10.10020 3.27747 -0.005449 -0.041588 -0.073848
4.67780 10.81334 4.47378 -0.019077 0.018743 0.063157
3.82264 10.48228 5.52390 0.005825 -0.007878 -0.058940
2.89423 9.44124 5.38781 -0.003702 0.028610 0.045113
2.81260 8.73888 4.19928 0.019926 -0.000967 -0.045879
4.46514 12.28858 7.04676 0.008024 -0.020570 -0.023147
5.85392 12.39208 7.07916 -0.038042 -0.021133 -0.012555
6.43484 0.05062 7.62062 0.024048 0.025358 0.019208
5.62615 1.05869 8.14919 -0.003402 0.046930 0.032673
4.23271 0.96236 8.07283 0.043846 0.002129 0.007694
3.65899 13.31110 7.53554 -0.023757 -0.022435 -0.012147
7.18342 2.08602 9.84864 -0.064782 0.077967 -0.038050
7.29977 3.45685 10.42306 -0.006863 0.012530 -0.004475
6.33745 4.27019 9.81560 0.023092 -0.017121 0.012669
5.65164 3.47299 8.77395 0.071097 -0.067137 0.048000
6.13270 5.60013 10.17334 -0.009432 0.019727 -0.010567
7.00638 6.08564 11.13923 0.021584 -0.013469 0.004820
7.98876 5.27982 11.72235 -0.030731 0.003105 -0.028466
8.15879 3.93611 11.40737 0.012338 -0.023688 0.002287
8.84176 6.13393 12.57798 -0.064197 0.015313 -0.049059
7.19784 7.47984 11.62774 0.027784 -0.069493 -0.001175
9.26101 8.59268 12.57684 -0.010750 0.014241 -0.038009
10.26597 8.50197 0.07851 -0.011072 -0.034201 0.013810
11.25647 9.47444 0.10996 -0.002908 0.036680 -0.029950
11.22622 10.56427 12.67340 -0.019793 -0.031849 0.017034
10.18901 10.66635 11.74609 0.020588 0.036302 -0.016249
9.20828 9.68172 11.69060 0.009324 -0.053642 0.036193
12.58000 11.97377 0.45532 0.035191 0.010940 0.020197
0.44915 12.10717 0.83084 -0.007786 -0.010575 -0.012925
0.76769 12.50750 2.13431 0.019981 0.004230 0.022724
13.20864 12.80905 3.02685 -0.005671 0.009126 0.044190
11.87419 12.78196 2.59716 0.029538 0.006820 0.024517
11.55577 12.35120 1.32574 -0.024228 -0.009951 -0.015135
12.55719 12.33198 5.32387 0.002585 -0.002296 -0.025695
12.61034 13.04806 6.60473 0.009239 0.025703 0.029052
0.19334 0.49817 6.50596 0.004983 -0.008901 -0.029993
0.67588 0.54928 5.08049 -0.044166 -0.048051 0.014331
0.61262 1.19122 7.63893 -0.004445 0.017431 0.052420
13.31530 0.98942 8.79054 0.009518 0.014083 -0.027603
12.15257 0.22382 8.76615 0.000807 0.030728 0.045566
11.78696 12.91102 7.71148 -0.000227 -0.030422 -0.042634
11.45808 0.33261 10.06237 0.006042 -0.001038 -0.017049
0.04561 1.51896 10.20613 0.025710 -0.046143 0.006065
11.92419 1.50433 12.22195 -0.009172 -0.008655 -0.002277
10.57482 1.51896 12.62122 0.014615 -0.012750 -0.029685
10.21120 1.93197 0.41981 -0.042270 0.004164 0.015777
11.18194 2.39835 1.30732 0.015148 0.010898 0.008944
12.52731 2.36500 0.93177 -0.022656 0.003750 0.014362
12.89877 1.92679 13.14650 0.027177 -0.016114 -0.029234
9.78903 3.39216 3.07208 -0.050237 0.027360 -0.007701
8.83827 4.03606 2.27161 0.040688 -0.027623 -0.003139
7.77281 4.71838 2.86469 -0.043409 0.037907 0.009569
7.64325 4.76517 4.25161 0.032260 -0.017649 0.020362
8.58940 4.10352 5.04950 -0.046851 0.041271 -0.029497
9.64899 3.41797 4.46862 0.043961 -0.025957 -0.013262
5.40926 5.39301 5.42102 -0.041937 -0.047105 -0.009698
5.13460 6.53482 6.37142 0.006453 0.017371 0.018645
6.24509 7.38787 6.36315 0.003218 -0.013852 -0.013494
7.18809 6.89768 5.33247 -0.044973 -0.007697 0.028408
6.39173 8.46803 7.23175 0.015753 0.035685 0.025503
5.32372 8.67980 8.09361 -0.002968 -0.045336 -0.040561
4.16876 7.89537 8.05221 -0.004952 0.023015 0.012054
4.04307 6.79181 7.20344 -0.021066 -0.028241 -0.018556
3.16673 8.52246 8.96359 -0.004505 -0.006698 -0.007891
5.12575 9.77911 9.07024 0.045291 0.067415 0.026470
3.06399 10.81500 10.04357 -0.013057 -0.032720 -0.034274
1.69912 10.96998 9.77318 0.045912 -0.016248 -0.006132
1.03044 12.13836 10.12756 -0.028770 -0.007574 -0.005980
1.73303 13.21811 10.67012 0.014144 -0.014573 -0.001873
3.06325 13.02214 11.05646 -0.009286 -0.035311 -0.015078
3.72048 11.82476 10.76927 0.037580 0.006167 0.012343
1.49190 3.67101 10.06643 0.018364 -0.006030 -0.001568
0.09208 3.09224 10.21738 0.027815 -0.020400 -0.057768
12.56733 3.61619 9.23029 0.002587 0.026452 -0.034817
12.96690 4.32782 8.15099 -0.003843 -0.037682 0.037651
0.90473 4.55242 7.87416 0.035817 0.004899 -0.018443
1.86118 4.21030 8.76750 -0.037022 -0.004807 -0.008062
11.07844 5.88946 7.94475 -0.007715 0.001260 -0.000432
10.87211 7.01459 7.03046 0.002410 -0.046070 0.053864
11.51571 6.72766 5.81836 0.006155 0.014853 -0.024870
12.30236 5.48359 6.00448 0.040978 -0.024802 -0.067930
11.39099 7.55268 4.70412 0.022938 -0.044067 0.029690
10.63363 8.69718 4.92423 -0.014773 0.053378 -0.040582
10.11265 9.03108 6.17583 0.004588 -0.021041 0.033219
10.18946 8.19525 7.27685 -0.007323 0.051554 -0.028868
9.33677 10.27818 6.05303 -0.034567 0.045722 0.066648
10.09958 9.67939 3.94730 0.008831 0.007842 -0.039480
8.61672 11.70809 4.17469 0.018154 -0.044662 -0.005181
7.82249 11.59206 3.03087 -0.032664 0.061985 -0.013859
7.02623 12.66330 2.62317 0.017353 -0.075989 -0.023771
7.03018 0.37694 3.33889 -0.011086 0.046810 0.011216
7.86918 0.50541 4.45046 0.027050 -0.032876 0.012040
8.66425 12.91596 4.88085 -0.002149 0.074072 0.027675
5.58262 1.73459 1.94777 0.010737 -0.010382 0.016775
4.39456 2.46186 2.05475 -0.020388 0.014997 -0.031870
3.75245 2.87079 0.88864 -0.000616 0.002339 0.041580
4.27785 2.58312 13.10473 -0.014471 0.005658 -0.054342
5.46211 1.85110 13.02210 -0.000950 -0.000853 0.052852
6.13475 1.41645 0.70528 -0.012787 0.008165 -0.051053
12.06193 6.91316 10.96854 0.001367 -0.009002 0.004375
3.39746 8.49488 1.85882 -0.006880 0.015516 0.006100
6.18711 2.17170 8.83909 -0.010484 0.002314 -0.002391
8.40130 7.47036 12.37931 0.026182 0.051947 0.004202
13.38983 13.02800 4.42728 -0.024031 -0.011859 -0.011664
12.28151 1.07917 10.90598 0.016209 0.016062 0.024545
6.71984 5.64555 4.91140 0.008092 -0.001977 -0.001970
3.76831 9.68954 9.50430 -0.019079 -0.001789 -0.007441
12.04619 5.05391 7.34824 -0.017113 -0.018079 0.030585
9.31107 10.59087 4.69170 0.022850 -0.013671 -0.006961
3.78337 11.11252 6.74315 0.014584 0.058527 0.021800
12.17630 4.89736 12.12688 -0.000911 -0.053724 0.022481
12.53024 9.01561 10.09220 -0.029290 0.117731 -0.102999
3.10000 6.24351 2.45952 0.027893 -0.120465 0.123213
3.32191 10.49448 0.62873 0.007666 0.063891 -0.027476
12.25596 11.50971 12.67070 -0.027221 -0.011556 -0.018064
7.76624 1.07181 10.18621 0.048346 -0.065856 0.045504
4.79562 3.84674 7.98546 -0.051903 0.038334 -0.037557
9.76096 5.77593 13.29491 0.058368 -0.040088 0.038205
6.48388 8.44897 11.42171 -0.020840 0.029748 -0.015487
10.93482 2.77569 2.62114 -0.003283 -0.006362 -0.009742
11.94752 11.29872 5.08047 0.006792 0.024544 0.033104
1.50447 1.28486 4.57892 0.060080 0.047486 -0.036067
10.34903 13.34041 10.34563 -0.039101 0.002555 0.018014
2.25356 3.74675 11.03716 -0.009967 -0.005556 -0.001051
1.23375 1.03527 10.84242 -0.042740 0.024825 -0.007927
4.71020 4.44363 5.13040 0.026378 0.068283 0.026373
8.18271 7.45548 4.89199 0.045912 0.028876 -0.015796
2.02758 8.12263 9.17419 -0.007902 0.002352 0.005910
5.93811 10.61935 9.41362 -0.037216 -0.060206 -0.036733
6.20167 1.44771 3.15007 -0.009836 0.019348 0.002273
10.52463 5.68577 9.02378 0.022621 -0.025164 0.001504
13.05447 4.92015 5.22684 -0.055835 0.039531 0.042855
8.78082 10.89711 6.95901 0.039062 -0.053170 -0.050682
10.24091 9.69471 2.73913 -0.019017 0.025877 0.016398
1.34898 9.94663 11.94080 -0.018190 0.010015 -0.020027
1.04262 5.26524 0.48213 0.020752 0.011357 0.017264
5.22998 10.36919 2.43693 0.000376 0.004888 0.010212
5.38492 11.63498 4.57179 0.012307 -0.004687 -0.020909
2.21558 9.22482 6.21318 -0.009550 -0.003224 0.002850
2.07287 7.94738 4.08052 -0.010921 0.007072 0.025674
6.49625 11.58569 6.73111 0.006848 0.021828 0.007917
7.51861 0.10723 7.70688 0.005455 -0.000967 0.008273
3.60949 1.74475 8.49961 -0.009132 -0.007989 -0.001396
2.58118 13.16843 7.52805 0.006437 0.006882 0.003014
5.36892 6.21840 9.70399 0.006390 0.000858 -0.000587
8.93877 3.32860 11.86681 -0.004186 -0.000209 0.001336
10.28903 7.69257 0.79972 -0.001253 -0.007871 0.005645
12.03247 9.43229 0.87247 -0.004320 -0.017900 0.011817
10.14415 11.51589 11.06769 0.004447 -0.001148 -0.005446
8.40445 9.76911 10.96084 0.008867 0.014543 -0.017678
1.24625 11.84741 0.13393 -0.000304 0.001743 0.010733
1.81005 12.54218 2.45362 -0.003531 -0.002460 -0.008267
11.07748 13.07511 3.28028 -0.005018 0.000771 -0.008695
10.51629 12.28041 1.00857 0.000572 0.001635 0.003325
1.47612 1.85471 7.61167 -0.003282 -0.011949 -0.030418
10.92442 12.24249 7.73918 -0.003074 0.008648 0.026781
9.80897 1.14545 11.94341 -0.006762 -0.000570 0.014177
9.16312 1.89336 0.71630 0.004779 -0.001091 -0.006680
13.28561 2.68551 1.64859 -0.000850 -0.008062 -0.014956
0.48653 1.88921 12.89097 -0.013420 -0.002732 0.006000
8.97029 4.07107 1.19303 -0.023814 0.006870 0.015817
7.05503 5.25216 2.24011 -0.002894 0.001930 -0.006979
8.49944 4.15419 6.13682 0.011991 -0.010689 0.009986
10.39907 2.91411 5.08058 -0.004397 0.005257 0.002395
7.26592 9.12008 7.24259 -0.012653 -0.024287 -0.015615
3.14800 6.17267 7.18350 0.007269 0.027880 0.012919
1.12511 10.16877 9.31469 -0.007019 0.006861 0.000231
13.43144 12.16066 9.96744 0.009154 0.001494 0.001633
3.59075 0.35434 11.53949 0.003076 -0.019676 -0.007697
4.76065 11.70830 11.06202 -0.005293 -0.014485 -0.009069
13.22986 3.39285 11.22407 -0.010551 -0.009752 0.062772
11.50979 3.44994 9.43113 0.007156 -0.006338 0.012219
1.17916 5.02921 6.93254 -0.010712 -0.004281 0.001285
2.91317 4.42631 8.58972 0.017239 0.000411 -0.010888
11.82644 7.29915 3.73731 -0.016871 0.024385 -0.020010
9.73809 8.44447 8.23752 0.009790 -0.027860 0.009700
7.80205 10.65383 2.47660 -0.000860 0.007113 0.010396
6.37165 12.54502 1.76080 -0.005294 0.025311 0.012355
7.85429 1.44141 5.00569 -0.003150 -0.006883 -0.014304
9.29495 13.01346 5.76263 0.000277 -0.028386 -0.014885
4.00613 2.71082 3.04353 0.011357 -0.002212 -0.001823
2.83233 3.45183 0.96755 0.001251 0.007297 -0.014387
5.88052 1.57214 12.05520 -0.006542 0.001626 -0.012347
7.07118 0.86579 0.62651 -0.002703 0.004668 0.013382
11.27739 6.65918 10.35841 0.028113 0.010679 0.016841
3.75899 2.90770 12.20465 -0.006653 -0.004193 0.006961
-----------------------------------------------------------------------------------
total drift: -0.035258 -0.047827 0.027179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4830822111 eV
energy without entropy= -1428.5314839197 energy(sigma->0) = -1428.49921611
d Force = 0.4138243E-02[-0.280E-02, 0.111E-01] d Energy = 0.4165384E-02-0.271E-04
d Force =-0.3563418E+00[-0.393E+00,-0.320E+00] d Ewald =-0.3563375E+00-0.425E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004165 1 .order -0.004138 -0.011079 0.002803
(g-gl).g = 0.131E-01 g.g = 0.131E-01 gl.gl = 0.441E-01
g(Force) = 0.131E-01 g(Stress)= 0.000E+00 ortho = 0.666E-04
gamma = 0.29638
trial = 0.84287
opt step = 0.67270 (harmonic = 0.67270) maximal distance =0.00358302
next E = -1428.483338 (d E = -0.00442)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1883678E-03 (-0.4989481E-02)
number of electron 692.0000034 magnetization
augmentation part 29.5058439 magnetization
free energy = -0.142848327345E+04 energy without entropy= -0.142853158507E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.9426068E-04 (-0.1311254E-03)
number of electron 692.0000034 magnetization
augmentation part 29.5056570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7816
0.7816
free energy = -0.142848336771E+04 energy without entropy= -0.142853179077E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1537540E-04 (-0.5133828E-05)
number of electron 692.0000034 magnetization
augmentation part 29.5058899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
0.9692 1.4692
free energy = -0.142848335234E+04 energy without entropy= -0.142853172969E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.3122150E-05 (-0.4092603E-05)
number of electron 692.0000034 magnetization
augmentation part 29.5058899 magnetization
free energy = -0.142848334921E+04 energy without entropy= -0.142853178324E+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 -57.1291 2 -55.2139 3 -55.2326 4 -57.1510 5 -55.0721
6 -55.2808 7 -55.2967 8 -55.1797 9 -57.2230 10 -57.2413
11 -55.3390 12 -54.4209 13 -54.3033 14 -55.8548 15 -54.3565
16 -54.4718 17 -55.6728 18 -54.2520 19 -54.3497 20 -55.3988
21 -54.4032 22 -54.2420 23 -57.4103 24 -55.5214 25 -55.5190
26 -57.4570 27 -55.4187 28 -55.5262 29 -55.4896 30 -55.3366
31 -57.3838 32 -57.4373 33 -55.3031 34 -54.1051 35 -54.0560
36 -55.4135 37 -53.8602 38 -54.1254 39 -55.5608 40 -54.1266
41 -54.2946 42 -55.2434 43 -54.2558 44 -54.1133 45 -57.2946
46 -55.3240 47 -55.4026 48 -57.2868 49 -55.2697 50 -55.4732
51 -55.2445 52 -55.1902 53 -56.9333 54 -57.4821 55 -55.3630
56 -54.1962 57 -54.2827 58 -55.6894 59 -54.1696 60 -54.2647
61 -55.9690 62 -54.3712 63 -54.5497 64 -55.3967 65 -54.6568
66 -54.4993 67 -57.2090 68 -55.3853 69 -55.3856 70 -57.2738
71 -55.2252 72 -55.3299 73 -55.3757 74 -55.3056 75 -57.3156
76 -57.1620 77 -55.3034 78 -54.1623 79 -54.2123 80 -55.7396
81 -54.1270 82 -54.1813 83 -56.4326 84 -55.0077 85 -55.0046
86 -56.0189 87 -55.1673 88 -54.6043 89 -57.8529 90 -55.5806
91 -55.5860 92 -57.6960 93 -55.3951 94 -55.4227 95 -55.4037
96 -55.3851 97 -57.3291 98 -57.2760 99 -55.4348 100 -54.5317
101 -54.4210 102 -55.8502 103 -54.3020 104 -54.5081 105 -55.4518
106 -53.7804 107 -53.8412 108 -53.6431 109 -53.9731 110 -54.0374
111 -70.2445 112 -70.5870 113 -70.8830 114 -70.8497 115 -70.6671
116 -70.5496 117 -70.5848 118 -70.6800 119 -71.1745 120 -70.7866
121 -77.2455 122 -75.8254 123 -75.8031 124 -75.9322 125 -75.9807
126 -76.8451 127 -76.0832 128 -76.1797 129 -76.1260 130 -76.1406
131 -77.2852 132 -76.0710 133 -75.9249 134 -75.5165 135 -75.7394
136 -77.1754 137 -75.8319 138 -76.0079 139 -76.0003 140 -75.8605
141 -77.1235 142 -76.6817 143 -76.4168 144 -76.0428 145 -75.9710
146 -37.9369 147 -38.0839 148 -37.5977 149 -37.6144 150 -37.7313
151 -37.7469 152 -37.4659 153 -37.4914 154 -37.7345 155 -37.6321
156 -38.3850 157 -38.1911 158 -37.2635 159 -37.3969 160 -36.9329
161 -37.2641 162 -37.3126 163 -37.4016 164 -37.5591 165 -37.4184
166 -38.2656 167 -38.0969 168 -37.2333 169 -37.6991 170 -37.3937
171 -37.4142 172 -37.6005 173 -37.7044 174 -38.0193 175 -37.8466
176 -38.1505 177 -38.2410 178 -37.2549 179 -37.6582 180 -37.3588
181 -37.1830 182 -37.8653 183 -38.0948 184 -38.1673 185 -37.7363
186 -38.3186 187 -38.3541 188 -37.6927 189 -37.7330 190 -37.5856
191 -37.7979 192 -36.8765 193 -37.0324 194 -37.3351 195 -37.5681
196 -39.8267 197 -36.8000
E-fermi : -0.3754 XC(G=0): -7.3714 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9703 2.00000
2 -22.6497 2.00000
3 -22.6221 2.00000
4 -22.6102 2.00000
5 -22.5900 2.00000
6 -22.5628 2.00000
7 -22.5607 2.00000
8 -22.5138 2.00000
9 -22.4343 2.00000
10 -22.4192 2.00000
11 -22.3833 2.00000
12 -22.3807 2.00000
13 -22.3252 2.00000
14 -22.2599 2.00000
15 -22.2127 2.00000
16 -22.0975 2.00000
17 -22.0752 2.00000
18 -21.9517 2.00000
19 -21.9145 2.00000
20 -21.8904 2.00000
21 -21.8559 2.00000
22 -21.8387 2.00000
23 -21.7820 2.00000
24 -21.7373 2.00000
25 -21.4748 2.00000
26 -20.2725 2.00000
27 -19.9123 2.00000
28 -19.8664 2.00000
29 -19.8570 2.00000
30 -19.7449 2.00000
31 -19.7057 2.00000
32 -19.6952 2.00000
33 -19.6659 2.00000
34 -19.6180 2.00000
35 -19.3540 2.00000
36 -18.1578 2.00000
37 -18.0677 2.00000
38 -17.9432 2.00000
39 -17.9014 2.00000
40 -17.7206 2.00000
41 -17.2716 2.00000
42 -17.1066 2.00000
43 -17.0883 2.00000
44 -16.9591 2.00000
45 -16.8771 2.00000
46 -16.8174 2.00000
47 -16.7415 2.00000
48 -16.6654 2.00000
49 -16.5665 2.00000
50 -16.3907 2.00000
51 -16.0054 2.00000
52 -15.9263 2.00000
53 -15.8333 2.00000
54 -15.7273 2.00000
55 -15.5940 2.00000
56 -15.3395 2.00000
57 -15.2693 2.00000
58 -15.2170 2.00000
59 -15.0369 2.00000
60 -14.9783 2.00000
61 -14.9628 2.00000
62 -14.7627 2.00000
63 -14.7331 2.00000
64 -14.6957 2.00000
65 -14.3957 2.00000
66 -14.3239 2.00000
67 -14.2657 2.00000
68 -14.1954 2.00000
69 -14.1738 2.00000
70 -14.1508 2.00000
71 -14.0625 2.00000
72 -14.0053 2.00000
73 -13.9613 2.00000
74 -13.9484 2.00000
75 -13.9006 2.00000
76 -13.8417 2.00000
77 -13.6928 2.00000
78 -13.6321 2.00000
79 -13.4701 2.00000
80 -13.3645 2.00000
81 -13.0197 2.00000
82 -12.8950 2.00000
83 -12.8748 2.00000
84 -12.7504 2.00000
85 -12.6360 2.00000
86 -12.5333 2.00000
87 -12.5180 2.00000
88 -12.4820 2.00000
89 -12.4239 2.00000
90 -12.2639 2.00000
91 -12.1562 2.00000
92 -11.9880 2.00000
93 -11.9319 2.00000
94 -11.7070 2.00000
95 -11.6723 2.00000
96 -11.5921 2.00000
97 -11.4462 2.00000
98 -11.4254 2.00000
99 -11.3048 2.00000
100 -11.1797 2.00000
101 -11.1432 2.00000
102 -11.0482 2.00000
103 -11.0221 2.00000
104 -10.9712 2.00000
105 -10.9471 2.00000
106 -10.8737 2.00000
107 -10.8106 2.00000
108 -10.6686 2.00000
109 -10.6248 2.00000
110 -10.5483 2.00000
111 -10.5274 2.00000
112 -10.5036 2.00000
113 -10.3954 2.00000
114 -10.3505 2.00000
115 -10.3091 2.00000
116 -10.2520 2.00000
117 -10.2414 2.00000
118 -10.1771 2.00000
119 -10.1630 2.00000
120 -10.0751 2.00000
121 -10.0372 2.00000
122 -9.9790 2.00000
123 -9.8953 2.00000
124 -9.7776 2.00000
125 -9.6865 2.00000
126 -9.5509 2.00000
127 -9.4510 2.00000
128 -9.3955 2.00000
129 -9.3060 2.00000
130 -9.1930 2.00000
131 -9.1508 2.00000
132 -9.0935 2.00000
133 -9.0730 2.00000
134 -9.0198 2.00000
135 -8.9259 2.00000
136 -8.8400 2.00000
137 -8.7927 2.00000
138 -8.7782 2.00000
139 -8.7611 2.00000
140 -8.6854 2.00000
141 -8.6726 2.00000
142 -8.4410 2.00000
143 -8.3783 2.00000
144 -8.3251 2.00000
145 -8.2592 2.00000
146 -8.1224 2.00000
147 -8.0852 2.00000
148 -8.0507 2.00000
149 -7.9944 2.00000
150 -7.8780 2.00000
151 -7.8405 2.00000
152 -7.8166 2.00000
153 -7.7714 2.00000
154 -7.7569 2.00000
155 -7.6842 2.00000
156 -7.6431 2.00000
157 -7.5981 2.00000
158 -7.5492 2.00000
159 -7.5040 2.00000
160 -7.3969 2.00000
161 -7.3700 2.00000
162 -7.3199 2.00000
163 -7.2768 2.00000
164 -7.1942 2.00000
165 -7.1748 2.00000
166 -7.1380 2.00000
167 -7.1157 2.00000
168 -7.1080 2.00000
169 -7.0914 2.00000
170 -7.0796 2.00000
171 -7.0306 2.00000
172 -7.0067 2.00000
173 -6.9967 2.00000
174 -6.9748 2.00000
175 -6.9367 2.00000
176 -6.9104 2.00000
177 -6.8871 2.00000
178 -6.8647 2.00000
179 -6.8286 2.00000
180 -6.7947 2.00000
181 -6.7889 2.00000
182 -6.7716 2.00000
183 -6.7216 2.00000
184 -6.7144 2.00000
185 -6.6690 2.00000
186 -6.6651 2.00000
187 -6.6370 2.00000
188 -6.6174 2.00000
189 -6.5661 2.00000
190 -6.5513 2.00000
191 -6.5024 2.00000
192 -6.4563 2.00000
193 -6.4360 2.00000
194 -6.4173 2.00000
195 -6.3747 2.00000
196 -6.3597 2.00000
197 -6.3532 2.00000
198 -6.3318 2.00000
199 -6.3123 2.00000
200 -6.2672 2.00000
201 -6.2480 2.00000
202 -6.2041 2.00000
203 -6.1718 2.00000
204 -6.1560 2.00000
205 -6.1237 2.00000
206 -6.1012 2.00000
207 -6.0827 2.00000
208 -6.0761 2.00000
209 -6.0254 2.00000
210 -5.9995 2.00000
211 -5.9827 2.00000
212 -5.9709 2.00000
213 -5.9278 2.00000
214 -5.9167 2.00000
215 -5.8930 2.00000
216 -5.8832 2.00000
217 -5.8667 2.00000
218 -5.8455 2.00000
219 -5.8266 2.00000
220 -5.8013 2.00000
221 -5.7778 2.00000
222 -5.7492 2.00000
223 -5.7285 2.00000
224 -5.6899 2.00000
225 -5.6702 2.00000
226 -5.6589 2.00000
227 -5.6167 2.00000
228 -5.5966 2.00000
229 -5.5537 2.00000
230 -5.5298 2.00000
231 -5.5092 2.00000
232 -5.4951 2.00000
233 -5.4941 2.00000
234 -5.4376 2.00000
235 -5.4251 2.00000
236 -5.3777 2.00000
237 -5.3553 2.00000
238 -5.3320 2.00000
239 -5.3032 2.00000
240 -5.2865 2.00000
241 -5.2627 2.00000
242 -5.2299 2.00000
243 -5.2152 2.00000
244 -5.1844 2.00000
245 -5.1643 2.00000
246 -5.1514 2.00000
247 -5.0935 2.00000
248 -5.0825 2.00000
249 -5.0684 2.00000
250 -5.0602 2.00000
251 -5.0301 2.00000
252 -4.9884 2.00000
253 -4.9574 2.00000
254 -4.9409 2.00000
255 -4.9109 2.00000
256 -4.8947 2.00000
257 -4.8278 2.00000
258 -4.8164 2.00000
259 -4.7878 2.00000
260 -4.7577 2.00000
261 -4.7449 2.00000
262 -4.7126 2.00000
263 -4.6687 2.00000
264 -4.6166 2.00000
265 -4.6028 2.00000
266 -4.5363 2.00000
267 -4.4630 2.00000
268 -4.3737 2.00000
269 -4.3274 2.00000
270 -4.2919 2.00000
271 -4.2668 2.00000
272 -4.1254 2.00000
273 -4.1191 2.00000
274 -4.0880 2.00000
275 -4.0577 2.00000
276 -3.9713 2.00000
277 -3.9630 2.00000
278 -3.8399 2.00000
279 -3.7860 2.00000
280 -3.6816 2.00000
281 -3.5757 2.00000
282 -3.5360 2.00000
283 -3.4246 2.00000
284 -3.4142 2.00000
285 -3.4002 2.00000
286 -3.3899 2.00000
287 -3.2598 2.00000
288 -3.1130 2.00000
289 -3.0409 2.00000
290 -2.9649 2.00000
291 -2.9153 2.00000
292 -2.8813 2.00000
293 -2.8459 2.00000
294 -2.8442 2.00000
295 -2.8257 2.00000
296 -2.7893 2.00000
297 -2.7591 2.00000
298 -2.7304 2.00000
299 -2.7206 2.00000
300 -2.6560 2.00000
301 -2.6102 2.00000
302 -2.6052 2.00000
303 -2.5774 2.00000
304 -2.5393 2.00000
305 -2.4916 2.00000
306 -2.4704 2.00000
307 -2.4499 2.00000
308 -2.3695 2.00000
309 -2.3559 2.00000
310 -2.3501 2.00000
311 -2.3313 2.00000
312 -2.2978 2.00000
313 -2.2769 2.00000
314 -2.2675 2.00000
315 -2.2148 2.00000
316 -2.1986 2.00000
317 -2.1649 2.00000
318 -2.0531 2.00000
319 -1.9678 2.00000
320 -1.9169 2.00000
321 -1.8763 2.00000
322 -1.8387 2.00000
323 -1.8276 2.00000
324 -1.7926 2.00000
325 -1.7820 2.00000
326 -1.7682 2.00000
327 -1.7520 2.00000
328 -1.7212 2.00000
329 -1.6623 2.00000
330 -1.6228 2.00000
331 -1.6162 2.00000
332 -1.5388 2.00000
333 -1.5269 2.00000
334 -1.4821 2.00000
335 -1.4770 2.00000
336 -1.4475 2.00000
337 -1.4290 2.00000
338 -1.3893 2.00000
339 -1.3742 2.00000
340 -1.2952 2.00000
341 -1.1846 2.00000
342 -0.8778 2.00219
343 -0.7031 2.04256
344 -0.6302 2.07021
345 -0.5324 1.97242
346 -0.5133 1.91261
347 0.5068 -0.00000
348 0.6169 -0.00000
349 0.8130 -0.00000
350 0.8732 -0.00000
351 1.0491 -0.00000
352 1.1769 -0.00000
353 1.6289 -0.00000
354 1.6453 -0.00000
355 1.7931 -0.00000
356 1.8165 -0.00000
357 1.8666 -0.00000
358 1.9405 -0.00000
359 1.9550 -0.00000
360 2.1398 -0.00000
361 2.2060 -0.00000
362 2.7073 -0.00000
363 2.9428 -0.00000
364 3.0358 -0.00000
365 3.0498 -0.00000
366 3.0993 -0.00000
367 3.1913 -0.00000
368 3.2163 -0.00000
369 3.2491 -0.00000
370 3.3305 -0.00000
371 3.3454 -0.00000
372 3.3820 -0.00000
373 3.4086 -0.00000
374 3.4987 -0.00000
375 3.5700 -0.00000
376 3.5741 -0.00000
377 3.6124 -0.00000
378 3.6326 -0.00000
379 3.7132 -0.00000
380 3.8055 -0.00000
381 3.8390 -0.00000
382 4.0181 -0.00000
383 4.1005 -0.00000
384 4.2012 -0.00000
385 4.4289 -0.00000
386 4.5922 -0.00000
387 4.6232 -0.00000
388 4.6554 -0.00000
389 4.6740 -0.00000
390 4.6932 -0.00000
391 4.7493 -0.00000
392 4.7790 -0.00000
393 4.8193 -0.00000
394 4.8478 -0.00000
395 4.8915 -0.00000
396 4.9672 0.00000
397 4.9819 0.00000
398 5.0104 0.00000
399 5.0299 0.00000
400 5.0569 0.00000
401 5.0744 0.00000
402 5.1225 0.00000
403 5.1324 0.00000
404 5.1629 0.00000
405 5.2487 0.00000
406 5.2776 0.00000
407 5.4031 0.00000
408 5.4513 0.00000
409 5.5001 0.00000
410 5.5627 0.00000
411 5.6379 0.00000
412 5.7002 0.00000
413 5.7374 0.00000
414 5.8317 0.00000
415 5.9067 0.00000
416 5.9798 0.00000
417 6.0185 0.00000
418 6.1159 0.00000
419 6.1820 0.00000
420 6.2058 0.00000
421 6.2489 0.00000
422 6.3060 0.00000
423 6.3586 0.00000
424 6.3911 0.00000
425 6.4014 0.00000
426 6.4614 0.00000
427 6.5454 0.00000
428 6.5916 0.00000
429 6.6268 0.00000
430 6.7021 0.00000
431 6.7291 0.00000
432 6.7479 0.00000
433 6.7633 0.00000
434 6.8131 0.00000
435 6.8225 0.00000
436 6.8789 0.00000
437 6.9163 0.00000
438 6.9492 0.00000
439 6.9696 0.00000
440 7.0178 0.00000
441 7.0339 0.00000
442 7.0612 0.00000
443 7.1095 0.00000
444 7.1621 0.00000
445 7.1694 0.00000
446 7.2051 0.00000
447 7.2278 0.00000
448 7.2605 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.456 -0.030 -0.317 -0.106 -0.003 -0.070
-4.359 2.234 0.288 0.051 0.242 0.067 0.003 0.046
-0.456 0.288 1.887 -0.199 0.248 0.204 -0.039 0.035
-0.030 0.051 -0.199 1.397 0.207 -0.039 0.118 0.027
-0.317 0.242 0.248 0.207 1.528 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3822.45155 76.99064 -2992.03170 -212.60440 2270.41712 1110.64237
Hartree 5988.50147 9646.62074 6508.33663 -329.07401 1151.57134 201.99609
E(xc) -2772.44448 -2774.30679 -2772.09201 0.97621 5.90251 4.87665
Local -10801.19027-18450.08820-12209.60331 568.07393 -3348.54318 -1233.36365
n-local -1259.96487 -1258.55410 -1257.70927 -7.93580 0.47940 -5.20155
augment 137.09567 139.34923 140.84957 -0.37852 2.22770 0.25551
Kinetic 11610.39457 11702.74384 11662.07245 -18.26925 -87.44289 -74.76296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7603752 -16.9455629 -19.8785579 0.7881635 -5.3880037 4.4424624
in kB -12.9519213 -11.1069550 -13.0293841 0.5166011 -3.5315625 2.9118083
external PRESSURE = -12.3627535 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.493E+02 -.137E+02 -.766E+02 0.529E+02 0.149E+02 0.789E+02 -.354E+01 -.112E+01 -.227E+01 -.585E-03 0.442E-02 -.188E-02
-.556E+02 0.705E+02 -.958E+02 0.561E+02 -.712E+02 0.964E+02 -.503E+00 0.671E+00 -.570E+00 -.140E-02 0.112E-02 -.452E-03
-.516E+02 -.251E+02 -.190E+02 0.521E+02 0.261E+02 0.188E+02 -.612E+00 -.105E+01 0.209E+00 -.144E-02 -.327E-03 0.153E-02
-.291E+02 -.257E+01 -.417E+01 0.327E+02 0.332E+01 0.688E+01 -.356E+01 -.843E+00 -.265E+01 -.228E-02 -.461E-02 0.393E-02
-.539E+02 -.755E+02 -.545E+01 0.541E+02 0.789E+02 0.380E+01 -.139E+00 -.337E+01 0.168E+01 -.232E-02 -.983E-03 0.102E-02
-.592E+02 -.828E+01 0.151E+01 0.587E+02 0.876E+01 -.266E+01 0.521E+00 -.506E+00 0.113E+01 -.135E-02 -.584E-03 0.463E-03
-.395E+02 0.109E+03 -.436E+02 0.391E+02 -.110E+03 0.433E+02 0.457E+00 0.107E+01 0.286E+00 -.176E-02 0.982E-03 -.157E-02
-.359E+02 0.149E+03 -.125E+03 0.357E+02 -.152E+03 0.126E+03 0.238E+00 0.291E+01 -.117E+01 -.818E-03 0.165E-02 -.703E-03
-.925E+01 0.682E+02 0.268E+02 0.671E+01 -.689E+02 -.303E+02 0.253E+01 0.775E+00 0.348E+01 -.811E-03 0.450E-02 -.272E-02
-.437E+02 0.234E+02 0.223E+02 0.408E+02 -.254E+02 -.251E+02 0.288E+01 0.194E+01 0.287E+01 -.151E-02 -.246E-02 0.730E-03
-.332E+02 0.232E+02 0.876E+01 0.345E+02 -.207E+02 -.321E+01 -.131E+01 -.251E+01 -.552E+01 -.103E-02 -.848E-03 -.330E-02
-.965E+02 -.435E+02 0.116E+03 0.980E+02 0.441E+02 -.118E+03 -.152E+01 -.707E+00 0.125E+01 -.324E-03 -.660E-03 -.138E-02
-.605E+02 -.902E+02 0.921E+02 0.624E+02 0.916E+02 -.926E+02 -.195E+01 -.145E+01 0.623E+00 -.115E-03 -.239E-03 -.736E-03
0.363E+02 -.358E+01 0.101E+03 -.364E+02 0.340E+00 -.108E+03 0.958E-01 0.324E+01 0.672E+01 -.940E-03 0.325E-03 0.106E-02
0.147E+03 0.605E+02 -.489E+01 -.148E+03 -.611E+02 0.596E+01 0.134E+01 0.627E+00 -.103E+01 -.161E-02 -.325E-03 -.213E-04
0.129E+03 0.996E+02 0.469E+01 -.130E+03 -.101E+03 -.471E+01 0.147E+01 0.894E+00 -.231E-01 -.146E-02 -.218E-04 -.628E-03
-.126E+02 -.718E+02 0.710E+02 0.162E+02 0.783E+02 -.693E+02 -.361E+01 -.654E+01 -.173E+01 -.437E-03 -.491E-03 0.645E-03
-.103E+03 0.949E+01 0.627E+02 0.105E+03 -.111E+02 -.629E+02 -.198E+01 0.161E+01 0.277E+00 0.116E-02 -.750E-03 0.107E-02
-.140E+03 -.174E+02 0.234E+02 0.142E+03 0.170E+02 -.237E+02 -.223E+01 0.422E+00 0.338E+00 0.157E-02 0.575E-03 0.116E-02
-.265E+02 -.305E+01 0.364E+02 0.239E+02 -.228E+01 -.396E+02 0.253E+01 0.536E+01 0.315E+01 0.159E-02 0.261E-02 0.201E-02
0.622E+02 -.839E+02 0.130E+02 -.636E+02 0.847E+02 -.123E+02 0.146E+01 -.838E+00 -.725E+00 -.299E-03 0.122E-02 0.113E-02
0.915E+02 -.598E+02 0.642E+02 -.935E+02 0.599E+02 -.642E+02 0.199E+01 -.720E-01 0.454E-01 -.103E-02 0.222E-03 0.449E-03
-.337E+02 -.174E+02 -.258E+02 0.346E+02 0.209E+02 0.281E+02 -.911E+00 -.353E+01 -.233E+01 -.121E-02 0.157E-02 -.133E-02
-.428E+02 0.294E+02 -.465E+02 0.437E+02 -.294E+02 0.474E+02 -.956E+00 -.317E-01 -.918E+00 0.473E-03 0.263E-03 -.533E-04
0.352E+02 -.465E+02 -.109E+02 -.356E+02 0.476E+02 0.113E+02 0.481E+00 -.110E+01 -.340E+00 0.893E-03 -.296E-03 0.397E-03
-.298E+02 -.306E+02 -.234E+02 0.314E+02 0.335E+02 0.264E+02 -.155E+01 -.296E+01 -.298E+01 0.230E-02 -.213E-02 0.150E-02
0.106E+03 -.640E+02 -.307E+01 -.108E+03 0.658E+02 0.181E+01 0.229E+01 -.178E+01 0.126E+01 0.133E-02 -.678E-06 0.900E-03
0.986E+02 -.193E+02 -.290E+02 -.994E+02 0.193E+02 0.282E+02 0.898E+00 -.950E-02 0.753E+00 0.135E-02 0.689E-03 0.478E-03
0.289E+02 0.528E+02 -.659E+02 -.286E+02 -.541E+02 0.658E+02 -.409E+00 0.124E+01 0.109E+00 0.528E-03 0.108E-02 -.145E-03
-.468E+02 0.831E+02 -.772E+02 0.492E+02 -.852E+02 0.788E+02 -.246E+01 0.212E+01 -.167E+01 0.316E-03 0.492E-03 -.156E-03
0.834E+02 0.265E+02 -.407E+02 -.855E+02 -.295E+02 0.382E+02 0.202E+01 0.298E+01 0.248E+01 -.813E-03 0.387E-02 -.140E-02
0.646E+02 0.188E+02 -.498E+02 -.658E+02 -.226E+02 0.481E+02 0.125E+01 0.371E+01 0.174E+01 0.422E-02 -.356E-03 0.177E-02
0.790E+02 -.551E+02 -.596E+02 -.748E+02 0.606E+02 0.604E+02 -.417E+01 -.549E+01 -.881E+00 0.105E-02 0.293E-03 -.310E-03
0.265E+02 0.601E+02 -.142E+03 -.260E+02 -.615E+02 0.144E+03 -.418E+00 0.131E+01 -.250E+01 -.498E-03 0.259E-02 -.305E-02
-.403E+02 0.553E+02 -.126E+03 0.414E+02 -.558E+02 0.127E+03 -.107E+01 0.476E+00 -.148E+01 -.107E-02 0.225E-02 -.262E-02
0.706E+02 0.126E+02 -.306E+01 -.760E+02 -.173E+02 0.283E+01 0.538E+01 0.470E+01 0.248E+00 -.998E-03 -.341E-03 0.101E-02
0.116E+03 -.857E+02 0.766E+02 -.117E+03 0.883E+02 -.788E+02 0.641E+00 -.260E+01 0.215E+01 0.190E-02 -.162E-02 0.368E-02
0.135E+03 -.802E+02 0.649E+02 -.136E+03 0.811E+02 -.669E+02 0.108E+01 -.987E+00 0.207E+01 0.275E-02 -.133E-02 0.270E-02
-.419E+02 -.781E+01 -.552E+02 0.436E+02 0.100E+02 0.616E+02 -.168E+01 -.222E+01 -.639E+01 -.103E-02 -.326E-03 0.223E-03
-.163E+03 0.364E+01 0.234E+01 0.165E+03 -.428E+01 -.350E+01 -.203E+01 0.639E+00 0.115E+01 -.345E-02 -.888E-04 0.110E-03
-.189E+03 -.174E+02 -.245E+02 0.191E+03 0.171E+02 0.246E+02 -.217E+01 0.386E+00 -.112E+00 -.379E-02 0.312E-03 0.334E-03
-.771E+02 -.294E+02 0.192E+02 0.764E+02 0.284E+02 -.257E+02 0.705E+00 0.101E+01 0.651E+01 -.997E-03 0.254E-03 0.324E-03
0.800E+02 -.499E+02 -.397E+02 -.814E+02 0.504E+02 0.404E+02 0.143E+01 -.492E+00 -.651E+00 0.255E-02 0.410E-03 -.362E-03
0.129E+03 -.908E+01 -.148E+02 -.131E+03 0.932E+01 0.145E+02 0.212E+01 -.251E+00 0.302E+00 0.166E-02 -.524E-03 -.191E-02
-.298E+02 -.846E+01 -.360E+02 0.295E+02 0.104E+02 0.399E+02 0.260E+00 -.198E+01 -.387E+01 0.102E-03 0.306E-03 -.247E-02
0.484E+02 0.300E+02 0.848E+01 -.492E+02 -.303E+02 -.747E+01 0.848E+00 0.315E+00 -.977E+00 -.165E-03 0.250E-04 -.176E-02
-.513E+02 -.611E+02 0.582E+02 0.520E+02 0.621E+02 -.577E+02 -.612E+00 -.971E+00 -.483E+00 -.138E-02 0.799E-04 -.465E-03
-.397E+02 -.477E+02 0.124E+02 0.389E+02 0.484E+02 -.829E+01 0.771E+00 -.681E+00 -.410E+01 -.395E-02 -.217E-02 -.170E-02
-.102E+03 -.792E+02 0.992E+02 0.104E+03 0.811E+02 -.993E+02 -.243E+01 -.184E+01 0.150E+00 -.150E-02 0.948E-04 -.147E-03
-.193E+02 -.185E+02 0.921E+02 0.200E+02 0.185E+02 -.927E+02 -.782E+00 0.644E-01 0.599E+00 -.948E-03 0.466E-03 0.108E-02
0.114E+03 0.447E+02 0.798E+02 -.115E+03 -.454E+02 -.801E+02 0.894E+00 0.702E+00 0.335E+00 0.318E-03 0.233E-03 0.492E-03
0.138E+03 0.828E+02 0.265E+02 -.140E+03 -.851E+02 -.263E+02 0.258E+01 0.224E+01 -.287E+00 -.232E-03 0.172E-03 0.372E-03
0.737E+02 0.289E+02 0.628E+02 -.724E+02 -.301E+02 -.664E+02 -.123E+01 0.115E+01 0.360E+01 0.197E-02 0.569E-03 0.186E-02
-.181E+02 -.444E+02 0.134E+02 0.171E+02 0.478E+02 -.179E+02 0.101E+01 -.344E+01 0.450E+01 -.467E-03 -.892E-03 0.136E-02
0.373E+02 -.159E+02 -.690E+02 -.390E+02 0.176E+02 0.747E+02 0.169E+01 -.176E+01 -.572E+01 0.461E-03 -.125E-02 0.943E-03
0.161E+03 0.214E+02 0.463E+01 -.163E+03 -.221E+02 -.615E+01 0.243E+01 0.725E+00 0.150E+01 0.250E-02 -.100E-02 0.394E-03
0.157E+03 0.153E+02 -.282E+02 -.158E+03 -.159E+02 0.280E+02 0.152E+01 0.615E+00 0.244E+00 0.275E-02 -.362E-03 0.849E-03
-.153E+02 -.385E+02 -.262E+02 0.171E+02 0.368E+02 0.189E+02 -.174E+01 0.180E+01 0.727E+01 0.586E-03 -.427E-03 0.153E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.172E+01 -.716E+00 -.869E+00 -.165E-02 -.137E-02 0.572E-03
-.144E+03 -.393E+02 -.992E+02 0.146E+03 0.391E+02 0.995E+02 -.227E+01 0.265E+00 -.351E+00 -.179E-02 -.195E-02 -.247E-03
0.227E+01 -.261E+02 -.161E+02 -.830E+01 0.296E+02 0.186E+02 0.599E+01 -.346E+01 -.243E+01 0.323E-02 -.531E-03 -.593E-03
0.369E+02 -.375E+02 0.104E+03 -.374E+02 0.380E+02 -.106E+03 0.469E+00 -.546E+00 0.263E+01 0.228E-02 0.720E-04 0.808E-03
0.969E+02 -.621E+02 0.127E+03 -.978E+02 0.630E+02 -.128E+03 0.860E+00 -.906E+00 0.111E+01 0.203E-02 0.401E-03 0.567E-03
0.313E+02 0.402E+02 0.480E+02 -.276E+02 -.441E+02 -.510E+02 -.363E+01 0.389E+01 0.305E+01 0.123E-02 0.286E-03 -.127E-03
-.168E+02 0.501E+02 -.114E+03 0.167E+02 -.499E+02 0.115E+03 0.245E-01 -.191E+00 -.933E+00 0.143E-02 0.126E-03 -.804E-03
-.756E+02 0.535E+02 -.946E+02 0.766E+02 -.543E+02 0.958E+02 -.953E+00 0.775E+00 -.114E+01 0.154E-02 0.339E-03 -.139E-02
0.562E+02 -.215E+01 0.403E+02 -.579E+02 0.480E+01 -.374E+02 0.167E+01 -.268E+01 -.281E+01 0.631E-04 -.116E-02 -.436E-03
0.827E+02 0.513E+02 0.437E+02 -.838E+02 -.518E+02 -.433E+02 0.111E+01 0.574E+00 -.388E+00 0.375E-03 -.108E-02 -.255E-03
-.303E+02 -.226E+02 0.199E+02 0.305E+02 0.236E+02 -.192E+02 -.158E+00 -.953E+00 -.672E+00 0.103E-02 -.502E-04 0.662E-03
0.399E+02 -.955E+01 0.201E+02 -.424E+02 0.113E+02 -.170E+02 0.243E+01 -.174E+01 -.308E+01 0.645E-03 -.134E-02 -.127E-03
-.116E+03 -.439E+02 -.416E+01 0.119E+03 0.460E+02 0.408E+01 -.264E+01 -.209E+01 0.894E-01 0.163E-02 0.392E-05 0.493E-03
-.798E+02 0.187E+02 -.186E+02 0.808E+02 -.185E+02 0.183E+02 -.108E+01 -.284E+00 0.337E+00 0.109E-02 0.372E-03 0.983E-03
0.580E+02 0.923E+02 0.268E+00 -.586E+02 -.930E+02 -.992E+00 0.557E+00 0.766E+00 0.734E+00 -.248E-03 -.720E-03 0.224E-03
0.139E+03 0.959E+02 0.384E+02 -.141E+03 -.976E+02 -.386E+02 0.238E+01 0.174E+01 0.182E+00 -.597E-03 -.229E-03 0.552E-03
-.761E+01 0.748E+02 0.296E+01 0.101E+02 -.770E+02 -.565E+01 -.248E+01 0.224E+01 0.268E+01 -.681E-04 -.408E-03 0.353E-03
-.529E+02 0.451E+02 -.420E+02 0.541E+02 -.479E+02 0.391E+02 -.119E+01 0.288E+01 0.293E+01 0.263E-02 0.102E-02 0.841E-03
-.193E+02 0.133E+01 -.745E+02 0.163E+02 0.398E+01 0.766E+02 0.299E+01 -.534E+01 -.211E+01 0.410E-03 0.801E-04 0.674E-03
0.766E+02 0.653E+02 0.533E+02 -.783E+02 -.669E+02 -.548E+02 0.180E+01 0.163E+01 0.148E+01 -.179E-02 -.337E-03 0.144E-03
0.712E+02 0.623E+02 0.146E+02 -.733E+02 -.631E+02 -.150E+02 0.208E+01 0.803E+00 0.337E+00 -.252E-02 0.906E-03 0.828E-03
-.751E+02 0.338E+02 -.642E+02 0.784E+02 -.404E+02 0.629E+02 -.327E+01 0.658E+01 0.132E+01 -.271E-02 0.271E-02 0.126E-02
-.145E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.120E+01 -.886E+00 -.460E-03 0.778E-03 0.100E-02
-.154E+03 -.238E+02 -.147E+03 0.157E+03 0.239E+02 0.148E+03 -.253E+01 -.107E+00 -.146E+01 0.714E-03 -.203E-03 0.456E-03
-.473E+02 -.546E+02 0.330E+02 0.443E+02 0.545E+02 -.369E+02 0.298E+01 0.130E+00 0.391E+01 -.135E-02 -.351E-03 -.536E-03
0.842E+00 -.709E+02 -.460E+02 -.170E+00 0.721E+02 0.480E+02 -.651E+00 -.122E+01 -.205E+01 -.585E-03 -.148E-02 0.451E-03
0.118E+03 0.198E+01 0.132E+02 -.120E+03 -.307E+01 -.125E+02 0.201E+01 0.111E+01 -.765E+00 0.506E-03 -.478E-03 0.526E-04
-.222E+02 0.863E+01 0.829E+02 0.259E+02 -.121E+02 -.792E+02 -.368E+01 0.348E+01 -.362E+01 0.799E-03 -.677E-03 0.397E-03
-.840E+02 -.704E+02 0.156E+03 0.857E+02 0.710E+02 -.158E+03 -.159E+01 -.603E+00 0.140E+01 -.111E-02 -.571E-03 0.502E-03
-.135E+03 -.556E+02 0.685E+02 0.138E+03 0.555E+02 -.686E+02 -.320E+01 0.171E+00 0.123E+00 -.165E-02 -.245E-03 0.770E-04
0.402E+02 -.229E+02 0.549E+02 -.408E+02 0.273E+02 -.574E+02 0.547E+00 -.442E+01 0.250E+01 0.662E-03 0.311E-03 -.547E-03
0.930E+01 -.264E+02 -.190E+02 -.998E+01 0.279E+02 0.190E+02 0.690E+00 -.154E+01 0.831E-01 0.127E-03 0.274E-03 0.160E-03
-.760E+02 0.773E+01 0.111E+03 0.761E+02 -.684E+01 -.112E+03 -.862E-01 -.863E+00 0.139E+01 0.344E-03 -.854E-03 -.469E-04
-.157E+02 -.253E+02 0.976E+02 0.135E+02 0.293E+02 -.992E+02 0.229E+01 -.400E+01 0.160E+01 0.139E-02 -.144E-02 -.273E-02
-.132E+03 0.542E+02 0.167E+03 0.133E+03 -.549E+02 -.170E+03 -.882E+00 0.588E+00 0.300E+01 0.114E-03 0.785E-04 -.108E-02
-.105E+03 0.535E+02 0.794E+02 0.106E+03 -.542E+02 -.801E+02 -.524E+00 0.764E+00 0.681E+00 0.121E-02 -.596E-03 -.439E-03
-.449E+02 -.315E+01 -.802E+02 0.452E+02 0.283E+01 0.811E+02 -.210E+00 0.302E+00 -.834E+00 0.534E-03 0.530E-03 0.877E-03
0.239E+02 -.377E+02 -.136E+03 -.255E+02 0.386E+02 0.139E+03 0.161E+01 -.865E+00 -.272E+01 0.236E-03 -.166E-03 0.117E-02
-.175E+02 0.206E+02 -.460E+02 0.197E+02 -.242E+02 0.471E+02 -.225E+01 0.360E+01 -.114E+01 -.786E-04 0.113E-02 0.547E-02
-.278E+02 0.699E+02 0.372E+02 0.304E+02 -.729E+02 -.348E+02 -.254E+01 0.305E+01 -.237E+01 0.229E-02 -.103E-02 -.233E-02
0.405E+02 -.341E+02 0.623E+02 -.436E+02 0.390E+02 -.647E+02 0.317E+01 -.492E+01 0.234E+01 0.206E-02 0.732E-03 -.222E-03
0.659E+02 0.829E+02 0.157E+03 -.665E+02 -.845E+02 -.158E+03 0.603E+00 0.168E+01 0.113E+01 0.141E-02 -.245E-02 -.370E-02
0.835E+02 0.474E+02 0.161E+03 -.845E+02 -.483E+02 -.162E+03 0.100E+01 0.819E+00 0.173E+01 0.117E-02 -.272E-02 -.328E-02
0.185E+02 0.143E+02 0.301E+02 -.141E+02 -.198E+02 -.288E+02 -.433E+01 0.552E+01 -.133E+01 0.226E-02 -.694E-03 -.843E-05
-.868E+01 -.111E+03 -.662E+02 0.900E+01 0.113E+03 0.675E+02 -.301E+00 -.194E+01 -.127E+01 0.378E-02 0.162E-02 0.324E-02
-.450E+02 -.961E+02 -.715E+02 0.459E+02 0.968E+02 0.729E+02 -.919E+00 -.667E+00 -.137E+01 0.348E-02 0.118E-02 0.275E-02
0.633E+02 -.478E+01 0.325E+02 -.674E+02 0.671E+01 -.390E+02 0.405E+01 -.194E+01 0.649E+01 -.720E-03 0.118E-02 -.166E-02
0.112E+03 -.486E+02 -.875E+02 -.114E+03 0.496E+02 0.894E+02 0.188E+01 -.991E+00 -.192E+01 -.367E-02 0.237E-02 0.323E-03
0.108E+03 -.737E+02 -.423E+02 -.109E+03 0.744E+02 0.420E+02 0.978E+00 -.693E+00 0.344E+00 -.328E-02 0.128E-02 0.252E-03
0.450E+02 -.433E+02 0.299E+02 -.462E+02 0.441E+02 -.317E+02 0.127E+01 -.839E+00 0.175E+01 -.139E-02 0.412E-03 -.108E-02
-.273E+02 0.448E+02 0.586E+02 0.270E+02 -.446E+02 -.597E+02 0.305E+00 -.215E+00 0.112E+01 0.154E-02 -.900E-03 -.270E-02
-.611E+02 0.708E+02 0.537E+02 0.622E+02 -.713E+02 -.549E+02 -.108E+01 0.469E+00 0.122E+01 0.194E-02 -.761E-03 -.381E-02
0.108E+03 0.492E+01 0.643E+02 -.113E+03 -.473E+01 -.658E+02 0.487E+01 -.194E+00 0.153E+01 -.153E-02 0.507E-03 0.132E-02
-.130E+03 0.356E+02 -.959E+01 0.138E+03 -.369E+02 0.855E+01 -.829E+01 0.121E+01 0.105E+01 -.162E-03 0.913E-03 -.441E-03
-.408E+02 0.391E+02 0.506E+02 0.426E+02 -.407E+02 -.537E+02 -.177E+01 0.163E+01 0.310E+01 0.100E-02 0.433E-03 0.263E-03
0.826E+02 -.721E+02 -.121E+03 -.836E+02 0.747E+02 0.125E+03 0.109E+01 -.249E+01 -.473E+01 0.245E-02 0.311E-02 0.255E-03
-.976E+02 -.143E+02 0.730E+02 0.101E+03 0.133E+02 -.754E+02 -.360E+01 0.105E+01 0.239E+01 -.194E-02 -.199E-03 -.333E-02
0.711E+02 0.191E+01 -.742E+02 -.695E+02 -.336E+01 0.763E+02 -.154E+01 0.146E+01 -.203E+01 0.500E-05 -.110E-02 0.226E-02
0.311E+02 0.621E+02 0.118E+03 -.328E+02 -.638E+02 -.121E+03 0.169E+01 0.170E+01 0.361E+01 0.126E-02 -.120E-02 -.502E-03
0.924E-01 0.213E+02 -.135E+03 0.246E+00 -.218E+02 0.141E+03 -.354E+00 0.473E+00 -.545E+01 0.689E-03 -.902E-03 0.102E-03
0.112E+02 0.891E+02 0.825E+02 -.142E+02 -.959E+02 -.848E+02 0.304E+01 0.681E+01 0.229E+01 -.786E-05 -.265E-03 -.497E-03
0.651E+02 -.277E+02 0.689E+02 -.662E+02 0.282E+02 -.707E+02 0.109E+01 -.565E+00 0.182E+01 0.357E-02 -.174E-02 0.127E-02
0.134E+03 0.872E+01 0.204E+02 -.159E+03 -.238E+02 0.964E+01 0.245E+02 0.151E+02 -.301E+02 -.790E-03 -.394E-04 -.898E-03
0.644E+02 0.173E+03 -.167E+03 -.842E+02 -.223E+03 0.180E+03 0.198E+02 0.498E+02 -.123E+02 0.783E-03 0.783E-03 0.286E-03
0.723E+02 -.187E+03 0.237E+03 -.828E+02 0.228E+03 -.272E+03 0.105E+02 -.414E+02 0.350E+02 -.256E-02 -.550E-03 0.262E-02
-.276E+02 0.285E+03 -.141E+03 0.367E+02 -.329E+03 0.175E+03 -.911E+01 0.435E+02 -.344E+02 -.705E-03 0.477E-03 -.454E-03
-.169E+03 -.277E+03 0.209E+02 0.183E+03 0.330E+03 -.281E+02 -.140E+02 -.534E+02 0.716E+01 -.326E-02 -.109E-02 -.141E-02
-.642E+02 -.226E+02 0.104E+03 0.843E+02 0.349E+02 -.142E+03 -.202E+02 -.123E+02 0.374E+02 -.374E-02 -.180E-03 0.398E-02
-.104E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.474E+02 -.159E+02 0.113E-02 0.101E-02 0.118E-02
0.158E+03 -.623E+02 0.177E+03 -.196E+03 0.789E+02 -.213E+03 0.381E+02 -.165E+02 0.364E+02 0.119E-02 -.222E-03 0.142E-02
-.117E+03 0.818E+02 -.251E+03 0.159E+03 -.993E+02 0.283E+03 -.421E+02 0.175E+02 -.326E+02 0.173E-04 0.229E-02 -.906E-03
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.912E+02 0.329E+02 -.441E+02 0.907E+01 0.379E-02 -.588E-03 0.106E-02
-.156E+03 -.258E+02 -.142E+03 0.188E+03 0.178E+02 0.170E+03 -.312E+02 0.791E+01 -.278E+02 0.431E-03 -.118E-02 -.145E-02
-.245E+02 0.216E+03 0.110E+02 -.201E+01 -.262E+03 -.211E+02 0.265E+02 0.461E+02 0.102E+02 0.182E-02 0.266E-02 -.137E-03
-.246E+03 -.249E+03 0.180E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 -.381E-02 -.890E-03 -.192E-02
0.345E+03 0.132E+03 0.758E+01 -.395E+03 -.152E+03 0.222E+01 0.501E+02 0.202E+02 -.979E+01 0.217E-02 0.292E-03 0.292E-02
-.252E+03 -.995E+02 -.263E+03 0.284E+03 0.103E+03 0.304E+03 -.314E+02 -.392E+01 -.409E+02 -.256E-02 -.743E-03 -.234E-03
-.213E+03 -.573E+02 -.192E+03 0.234E+03 0.837E+02 0.216E+03 -.211E+02 -.264E+02 -.246E+02 -.416E-02 -.101E-02 0.613E-03
0.241E+03 0.232E+03 0.157E+03 -.274E+03 -.276E+03 -.171E+03 0.335E+02 0.443E+02 0.132E+02 -.725E-03 0.500E-03 0.210E-03
-.111E+03 -.661E+02 0.196E+03 0.155E+03 0.914E+02 -.216E+03 -.440E+02 -.253E+02 0.201E+02 0.157E-02 -.105E-02 -.161E-03
0.218E+03 0.158E+03 0.168E+02 -.269E+03 -.177E+03 -.769E+01 0.506E+02 0.186E+02 -.914E+01 -.113E-02 -.840E-03 0.110E-02
-.283E+03 -.184E+03 -.187E+03 0.321E+03 0.222E+03 0.202E+03 -.384E+02 -.381E+02 -.158E+02 0.256E-02 -.320E-03 0.646E-03
0.113E+03 -.981E+02 -.971E+02 -.122E+03 0.126E+03 0.130E+03 0.842E+01 -.276E+02 -.332E+02 0.141E-03 0.306E-02 0.198E-02
0.219E+03 0.534E+02 -.135E+03 -.245E+03 -.637E+02 0.181E+03 0.257E+02 0.103E+02 -.454E+02 0.212E-02 -.302E-03 0.613E-03
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.130E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 -.754E-03 -.128E-02 -.178E-02
0.877E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.314E+03 0.239E+02 -.271E+02 -.411E+02 0.153E-02 -.500E-03 0.380E-02
-.118E+02 0.832E+02 0.274E+03 0.188E+02 -.829E+02 -.330E+03 -.702E+01 -.225E+00 0.559E+02 0.162E-02 0.105E-02 -.493E-02
-.105E+02 -.423E+02 0.196E+01 0.107E+02 0.479E+02 -.424E+01 -.231E+00 -.557E+01 0.225E+01 -.627E-03 0.402E-04 0.329E-03
-.424E+01 0.563E+02 -.475E+02 0.372E+01 -.617E+02 0.500E+02 0.538E+00 0.536E+01 -.242E+01 -.219E-03 -.113E-03 0.438E-04
-.420E+02 -.143E+02 0.543E+02 0.454E+02 0.158E+02 -.589E+02 -.339E+01 -.148E+01 0.456E+01 0.186E-03 -.203E-03 -.447E-03
-.240E+02 -.429E+02 0.186E+02 0.278E+02 0.473E+02 -.182E+02 -.381E+01 -.442E+01 -.473E+00 -.119E-04 -.154E-03 -.150E-04
0.608E+02 0.206E+02 -.198E+02 -.645E+02 -.217E+02 0.242E+02 0.362E+01 0.113E+01 -.436E+01 -.501E-03 -.698E-04 0.132E-03
0.563E+02 0.470E+02 -.251E+01 -.603E+02 -.512E+02 0.194E+01 0.392E+01 0.427E+01 0.591E+00 -.500E-03 0.953E-04 0.743E-04
-.346E+02 0.258E+02 0.194E+02 0.382E+02 -.301E+02 -.212E+02 -.359E+01 0.432E+01 0.181E+01 0.553E-03 -.200E-03 0.420E-03
-.639E+02 -.523E+01 -.115E+01 0.697E+02 0.544E+01 0.169E+01 -.585E+01 -.202E+00 -.525E+00 0.492E-03 0.395E-04 0.153E-03
0.288E+02 -.353E+02 -.111E+02 -.322E+02 0.395E+02 0.134E+02 0.334E+01 -.423E+01 -.226E+01 -.147E-03 0.506E-04 0.152E-03
0.440E+02 0.111E+01 0.175E+02 -.498E+02 -.192E+01 -.175E+02 0.578E+01 0.818E+00 0.203E-01 -.522E-03 0.148E-03 0.155E-04
0.399E+02 -.227E+02 0.229E+01 -.440E+02 0.260E+02 -.483E+01 0.416E+01 -.335E+01 0.254E+01 0.153E-03 0.680E-05 0.180E-03
-.237E+02 0.310E+02 -.248E+02 0.280E+02 -.343E+02 0.273E+02 -.428E+01 0.329E+01 -.250E+01 0.275E-03 -.122E-03 0.872E-04
-.267E+01 0.383E+02 -.614E+02 0.281E+01 -.428E+02 0.654E+02 -.136E+00 0.450E+01 -.398E+01 -.346E-04 0.470E-03 -.367E-03
-.433E+02 0.232E+02 -.558E+02 0.474E+02 -.234E+02 0.600E+02 -.409E+01 0.222E+00 -.415E+01 -.464E-03 0.440E-03 -.593E-03
0.326E+02 -.248E+02 0.330E+02 -.329E+02 0.295E+02 -.368E+02 0.282E+00 -.470E+01 0.371E+01 0.363E-03 -.387E-03 0.698E-03
0.405E+02 -.272E+02 0.346E+02 -.449E+02 0.277E+02 -.385E+02 0.440E+01 -.574E+00 0.392E+01 0.738E-03 -.170E-03 0.497E-03
-.562E+02 0.230E+01 0.156E+02 0.605E+02 -.367E+01 -.193E+02 -.433E+01 0.138E+01 0.370E+01 -.101E-02 0.173E-03 0.294E-03
-.711E+02 -.897E+01 -.119E+02 0.767E+02 0.916E+01 0.136E+02 -.560E+01 -.197E+00 -.167E+01 -.920E-03 0.106E-03 -.100E-03
0.452E+02 -.284E+02 -.234E+02 -.495E+02 0.300E+02 0.270E+02 0.431E+01 -.156E+01 -.358E+01 0.868E-03 0.151E-03 -.257E-03
0.751E+02 -.185E+01 0.962E+01 -.807E+02 0.147E+01 -.113E+02 0.559E+01 0.388E+00 0.167E+01 0.620E-03 -.273E-03 -.471E-03
-.519E+02 -.368E+02 0.301E+02 0.565E+02 0.404E+02 -.303E+02 -.468E+01 -.362E+01 0.233E+00 -.446E-03 0.566E-04 -.204E-04
0.482E+02 0.327E+02 -.608E+01 -.529E+02 -.363E+02 0.631E+01 0.468E+01 0.362E+01 -.202E+00 -.776E-04 -.568E-04 0.826E-04
0.655E+02 0.178E+02 0.127E+02 -.697E+02 -.200E+02 -.164E+02 0.416E+01 0.217E+01 0.376E+01 0.561E-03 -.150E-03 0.345E-03
0.653E+02 0.122E+02 -.872E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.232E+00 -.156E+01 0.643E-03 -.782E-05 -.164E-04
-.621E+02 -.323E+02 -.494E+02 0.661E+02 0.340E+02 0.532E+02 -.402E+01 -.168E+01 -.383E+01 -.490E-03 -.363E-03 0.132E-04
-.710E+02 -.834E+01 -.314E+02 0.767E+02 0.810E+01 0.301E+02 -.575E+01 0.233E+00 0.134E+01 -.504E-03 -.382E-03 -.250E-04
0.115E+02 -.696E+01 0.420E+02 -.107E+02 0.726E+01 -.479E+02 -.771E+00 -.287E+00 0.588E+01 0.360E-03 -.901E-04 0.271E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.385E+01 -.282E+01 0.331E+01 0.298E-03 0.164E-03 -.324E-04
-.173E+01 0.145E+02 -.593E+02 0.127E+01 -.143E+02 0.650E+02 0.473E+00 -.249E+00 -.569E+01 0.278E-03 -.582E-04 -.224E-03
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 0.323E-03 0.174E-04 -.329E-03
-.401E+02 -.251E+02 -.972E+01 0.448E+02 0.286E+02 0.982E+01 -.471E+01 -.360E+01 -.109E+00 0.533E-03 0.169E-03 0.187E-03
0.554E+02 0.318E+02 0.183E+02 -.603E+02 -.352E+02 -.184E+02 0.484E+01 0.338E+01 0.118E+00 -.264E-03 -.619E-04 0.923E-04
0.412E+02 0.309E+02 0.387E+02 -.444E+02 -.354E+02 -.411E+02 0.322E+01 0.444E+01 0.244E+01 -.289E-03 0.864E-04 0.430E-04
0.477E+02 0.296E+02 0.113E+02 -.535E+02 -.296E+02 -.121E+02 0.588E+01 0.412E-01 0.831E+00 -.719E-03 0.286E-03 0.258E-03
-.456E+02 -.330E+02 -.476E+02 0.484E+02 0.373E+02 0.504E+02 -.280E+01 -.426E+01 -.279E+01 -.166E-03 -.372E-05 0.403E-04
-.680E+02 -.689E+01 -.522E+02 0.737E+02 0.623E+01 0.537E+02 -.575E+01 0.653E+00 -.155E+01 0.308E-03 -.172E-03 -.886E-06
0.652E+01 -.261E+02 -.575E+02 -.826E+01 0.278E+02 0.627E+02 0.173E+01 -.168E+01 -.519E+01 -.857E-04 -.601E-03 0.693E-04
0.733E+02 0.117E+02 0.687E-01 -.791E+02 -.125E+02 0.106E+01 0.573E+01 0.799E+00 -.111E+01 0.198E-03 -.187E-03 0.142E-03
-.339E+02 -.270E+02 0.653E+02 0.354E+02 0.295E+02 -.705E+02 -.154E+01 -.248E+01 0.515E+01 -.382E-03 -.888E-04 -.181E-03
-.412E+02 -.186E+02 0.138E+02 0.470E+02 0.197E+02 -.148E+02 -.577E+01 -.111E+01 0.979E+00 -.552E-03 -.264E-04 0.545E-04
-.408E+02 0.218E+02 0.635E+02 0.431E+02 -.232E+02 -.687E+02 -.234E+01 0.138E+01 0.524E+01 -.137E-03 0.446E-04 -.196E-03
0.242E+02 -.180E+02 -.570E+02 -.266E+02 0.194E+02 0.622E+02 0.241E+01 -.141E+01 -.521E+01 0.710E-04 0.373E-04 0.208E-03
0.229E+02 0.497E+02 0.551E+02 -.229E+02 -.547E+02 -.581E+02 0.481E-01 0.503E+01 0.301E+01 0.389E-03 -.223E-03 -.670E-03
0.380E+02 0.217E+02 0.614E+02 -.415E+02 -.223E+02 -.660E+02 0.352E+01 0.651E+00 0.463E+01 0.996E-04 -.504E-03 -.741E-03
-.520E-01 -.462E+02 -.372E+02 -.634E-01 0.513E+02 0.401E+02 0.111E+00 -.506E+01 -.295E+01 0.718E-03 0.443E-03 0.472E-03
-.277E+02 -.341E+02 -.468E+02 0.310E+02 0.346E+02 0.516E+02 -.333E+01 -.517E+00 -.477E+01 0.613E-03 -.652E-05 0.413E-03
0.379E+02 -.162E+02 -.446E+02 -.400E+02 0.175E+02 0.500E+02 0.209E+01 -.137E+01 -.534E+01 -.660E-03 0.385E-03 0.225E-03
0.440E+02 -.293E+02 -.180E+02 -.488E+02 0.324E+02 0.184E+02 0.484E+01 -.309E+01 -.443E+00 -.490E-03 -.741E-04 -.398E-04
-.144E+02 0.262E+02 0.248E+02 0.166E+02 -.277E+02 -.299E+02 -.222E+01 0.152E+01 0.507E+01 0.134E-03 0.143E-05 -.152E-03
-.398E+02 0.358E+02 0.210E+02 0.447E+02 -.387E+02 -.214E+02 -.494E+01 0.293E+01 0.483E+00 0.766E-03 -.212E-03 -.701E-03
0.561E+02 0.240E+01 0.317E+02 -.617E+02 -.424E+01 -.360E+02 0.557E+01 0.185E+01 0.430E+01 0.748E-03 0.498E-03 0.995E-03
0.936E+01 -.181E+02 0.177E+02 -.123E+02 0.199E+02 -.225E+02 0.290E+01 -.182E+01 0.486E+01 -.480E-03 0.169E-03 -.522E-03
-----------------------------------------------------------------------------------------------
0.855E+01 0.502E+01 0.602E+02 0.204E-12 0.126E-11 -.750E-12 -.860E+01 -.507E+01 -.601E+02 0.135E-01 0.166E-02 0.140E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60186 6.01912 11.88407 0.011322 0.070288 -0.028524
0.29703 6.71887 12.48273 0.029080 0.025377 0.017467
0.38395 7.99467 11.90658 -0.026478 -0.023317 -0.003131
12.77441 8.11019 10.87532 0.008309 -0.100301 0.071122
1.30577 8.93791 12.34505 0.031269 0.019891 0.027464
2.11992 8.52474 13.39349 -0.020358 -0.026768 -0.012511
2.04628 7.20652 0.48047 0.019682 0.020940 0.019178
1.13960 6.25369 0.03104 -0.013770 -0.026656 0.006985
2.89797 7.17481 1.69771 -0.012512 0.103245 -0.054004
3.01475 9.32149 0.76562 -0.013220 -0.065509 0.023705
3.65988 9.07418 3.13302 -0.008557 0.008189 0.025034
4.59337 10.10008 3.27747 -0.003172 -0.033011 -0.063436
4.67779 10.81340 4.47403 -0.016374 0.015232 0.051065
3.82270 10.48220 5.52403 0.004627 -0.005234 -0.053363
2.89434 9.44118 5.38768 -0.005410 0.026227 0.042712
2.81266 8.73879 4.19899 0.016104 -0.000053 -0.036203
4.46512 12.28844 7.04685 0.009198 -0.014486 -0.020909
5.85394 12.39172 7.07903 -0.033697 -0.010867 -0.007784
6.43485 0.05055 7.62050 0.021126 0.022309 0.018081
5.62610 1.05874 8.14912 -0.004506 0.036423 0.027344
4.23260 0.96257 8.07287 0.040508 -0.001681 0.006059
3.65891 13.31113 7.53552 -0.019863 -0.019441 -0.009886
7.18303 2.08629 9.84830 -0.042544 0.052137 -0.024028
7.29974 3.45690 10.42307 -0.007026 0.010475 -0.005325
6.33750 4.27014 9.81570 0.019597 -0.015331 0.009052
5.65195 3.47256 8.77405 0.047452 -0.044722 0.032584
6.13276 5.60011 10.17346 -0.011010 0.018399 -0.012234
7.00635 6.08566 11.13939 0.020382 -0.011991 0.002373
7.98864 5.27994 11.72233 -0.024487 0.002773 -0.023403
8.15870 3.93619 11.40735 0.013858 -0.022725 0.003600
8.84150 6.13445 12.57790 -0.042645 0.001148 -0.035056
7.19811 7.47968 11.62803 0.013956 -0.049861 -0.008076
9.26111 8.59293 12.57683 -0.011837 0.008475 -0.032808
10.26602 8.50236 0.07829 -0.009986 -0.038290 0.018422
11.25651 9.47464 0.10985 -0.001670 0.028619 -0.022458
11.22608 10.56408 12.67332 -0.012656 -0.024009 0.018110
10.18894 10.66607 11.74631 0.017795 0.037295 -0.020540
9.20826 9.68156 11.69081 0.006842 -0.042745 0.026205
12.58007 11.97380 0.45516 0.028299 0.008057 0.018344
0.44926 12.10722 0.83070 -0.009282 -0.009156 -0.007572
0.76771 12.50758 2.13440 0.016925 0.001770 0.015932
13.20861 12.80900 3.02704 -0.005275 0.008591 0.032649
11.87411 12.78201 2.59733 0.026125 0.004511 0.017016
11.55570 12.35122 1.32570 -0.019863 -0.008993 -0.011550
12.55719 12.33180 5.32344 0.003244 0.003627 -0.011898
12.61039 13.04818 6.60446 0.006142 0.018892 0.029823
0.19334 0.49833 6.50616 0.002885 -0.011862 -0.029863
0.67558 0.54903 5.08076 -0.024778 -0.030062 0.003240
0.61254 1.19139 7.63942 -0.001953 0.012044 0.035186
13.31539 0.98933 8.79078 0.005450 0.012432 -0.028495
12.15256 0.22381 8.76596 0.001839 0.026956 0.042841
11.78698 12.91087 7.71106 -0.000939 -0.023484 -0.029124
11.45825 0.33260 10.06216 -0.001488 -0.001835 -0.010686
0.04587 1.51893 10.20625 0.017630 -0.036887 0.002715
11.92428 1.50440 12.22188 -0.010384 -0.009602 -0.001939
10.57481 1.51891 12.62103 0.012997 -0.009715 -0.020837
10.21118 1.93196 0.41984 -0.035421 0.003583 0.012389
11.18200 2.39838 1.30754 0.012282 0.008693 0.003822
12.52738 2.36509 0.93195 -0.020802 0.001313 0.009161
12.89886 1.92686 13.14652 0.022704 -0.014752 -0.024613
9.78898 3.39218 3.07211 -0.042337 0.023180 -0.007808
8.83853 4.03594 2.27155 0.030960 -0.021888 -0.002162
7.77299 4.71819 2.86472 -0.041418 0.036054 0.006269
7.64330 4.76487 4.25157 0.026673 -0.009724 0.018779
8.58929 4.10357 5.04946 -0.038733 0.034380 -0.022931
9.64890 3.41801 4.46851 0.040542 -0.023830 -0.008117
5.40926 5.39265 5.42071 -0.031621 -0.025834 0.000542
5.13465 6.53481 6.37127 0.005372 0.014777 0.017877
6.24509 7.38804 6.36317 0.001433 -0.017276 -0.012543
7.18787 6.89757 5.33251 -0.028604 -0.002032 0.020789
6.39180 8.46828 7.23198 0.012342 0.026407 0.017732
5.32365 8.67986 8.09366 -0.002635 -0.038409 -0.033770
4.16879 7.89519 8.05225 -0.003066 0.024657 0.010294
4.04306 6.79153 7.20328 -0.018103 -0.020145 -0.013570
3.16681 8.52238 8.96361 -0.005409 -0.003373 -0.006383
5.12586 9.77964 9.07060 0.030722 0.040024 0.012833
3.06388 10.81504 10.04370 -0.010959 -0.027513 -0.031089
1.69902 10.96973 9.77314 0.041713 -0.008222 -0.003672
1.03038 12.13838 10.12756 -0.023277 -0.006505 -0.005012
1.73299 13.21837 10.67013 0.015031 -0.016746 -0.001073
3.06330 13.02249 11.05657 -0.011214 -0.035310 -0.015418
3.72048 11.82504 10.76948 0.031741 -0.000137 0.006494
1.49188 3.67108 10.06632 0.015335 -0.006264 0.000217
0.09210 3.09245 10.21701 0.021455 -0.020708 -0.039036
12.56729 3.61630 9.22998 0.004591 0.021331 -0.025116
12.96683 4.32795 8.15094 -0.003347 -0.034570 0.033840
0.90465 4.55234 7.87439 0.031665 0.005917 -0.020248
1.86101 4.21036 8.76761 -0.028247 -0.006020 -0.007507
11.07834 5.88981 7.94452 -0.005115 -0.006411 0.005770
10.87187 7.01469 7.03050 0.006716 -0.039784 0.044140
11.51578 6.72736 5.81848 0.004245 0.019345 -0.026326
12.30279 5.48332 6.00418 0.021296 -0.011734 -0.045895
11.39119 7.55216 4.70427 0.015536 -0.028069 0.024693
10.63369 8.69696 4.92419 -0.013439 0.048664 -0.033870
10.11239 9.03123 6.17573 0.008514 -0.021773 0.033119
10.18930 8.19567 7.27677 -0.002739 0.036179 -0.025830
9.33638 10.27852 6.05346 -0.017118 0.026646 0.039657
10.09981 9.67901 3.94727 0.002613 0.013756 -0.030163
8.61667 11.70788 4.17483 0.015792 -0.035266 -0.008556
7.82248 11.59172 3.03069 -0.027151 0.061083 -0.006318
7.02629 12.66293 2.62296 0.014730 -0.057333 -0.014362
7.03016 0.37697 3.33891 -0.007877 0.038571 0.010095
7.86920 0.50571 4.45065 0.022248 -0.036521 0.004377
8.66424 12.91621 4.88100 -0.003331 0.058681 0.018701
5.58262 1.73458 1.94777 0.008152 -0.007982 0.014322
4.39447 2.46191 2.05489 -0.014692 0.010952 -0.030992
3.75245 2.87076 0.88882 0.000403 0.001829 0.033425
4.27800 2.58306 13.10482 -0.014762 0.006023 -0.048548
5.46226 1.85105 13.02204 -0.003237 0.000101 0.047245
6.13480 1.41642 0.70516 -0.012558 0.008153 -0.040916
12.06179 6.91299 10.96846 0.005471 -0.003082 0.006265
3.39757 8.49498 1.85858 -0.008661 0.009382 0.008375
6.18699 2.17159 8.83896 -0.005030 0.004559 0.001278
8.40147 7.47086 12.37946 0.018528 0.031698 0.000896
13.38969 13.02776 4.42729 -0.015882 -0.004160 -0.010456
12.28169 1.07939 10.90594 0.009027 0.008807 0.021587
6.71987 5.64529 4.91127 0.006452 0.003991 0.000545
3.76826 9.68971 9.50448 -0.014288 -0.005220 -0.009687
12.04630 5.05413 7.34827 -0.016115 -0.019133 0.024486
9.31102 10.59060 4.69185 0.019384 -0.004499 -0.009417
3.78346 11.11247 6.74358 0.009838 0.049139 0.009718
12.17614 4.89775 12.12663 0.004470 -0.047516 0.022692
12.53028 9.01524 10.09254 -0.021440 0.091262 -0.080573
3.09991 6.24378 2.45909 0.021834 -0.092111 0.099277
3.32212 10.49429 0.62914 0.000567 0.051637 -0.030961
12.25586 11.50927 12.67044 -0.020172 0.000615 -0.006551
7.76611 1.07186 10.18594 0.038640 -0.048488 0.041250
4.79570 3.84650 7.98544 -0.039803 0.034539 -0.026015
9.76089 5.77608 13.29490 0.043794 -0.033736 0.027183
6.48401 8.44888 11.42185 -0.016941 0.022581 -0.014733
10.93498 2.77578 2.62139 -0.005312 -0.007767 -0.014574
11.94757 11.29860 5.08005 0.002370 0.019072 0.034874
1.50431 1.28484 4.57910 0.046730 0.034307 -0.029797
10.34916 13.34024 10.34545 -0.032141 0.007010 0.018053
2.25357 3.74686 11.03699 -0.008002 -0.007024 0.003850
1.23373 1.03589 10.84255 -0.034668 0.007629 -0.008924
4.71035 4.44344 5.13029 0.014170 0.053468 0.021709
8.18268 7.45544 4.89198 0.033689 0.021673 -0.010787
2.02762 8.12259 9.17409 -0.006960 0.002746 0.006811
5.93821 10.61957 9.41382 -0.027155 -0.048230 -0.031748
6.20157 1.44787 3.15018 -0.006020 0.013171 0.001019
10.52442 5.68614 9.02352 0.024527 -0.027716 0.004046
13.05471 4.92000 5.22672 -0.045564 0.031409 0.032363
8.78064 10.89742 6.95918 0.031487 -0.044877 -0.037972
10.24112 9.69437 2.73918 -0.019805 0.028263 0.011298
1.34911 9.94621 11.94108 -0.017267 0.014986 -0.021217
1.04253 5.26574 0.48173 0.018717 0.001102 0.020875
5.22982 10.36904 2.43697 0.002752 0.006615 0.008437
5.38489 11.63518 4.57207 0.010461 -0.007695 -0.022228
2.21576 9.22495 6.21315 -0.010486 -0.004987 0.002064
2.07291 7.94722 4.08022 -0.009472 0.008816 0.026374
6.49636 11.58525 6.73092 0.003668 0.025642 0.009892
7.51873 0.10726 7.70680 0.001219 -0.001341 0.008080
3.60936 1.74515 8.49982 -0.005232 -0.013771 -0.004729
2.58106 13.16835 7.52801 0.008444 0.007221 0.003195
5.36900 6.21825 9.70408 0.004606 0.002682 -0.001584
8.93864 3.32870 11.86669 -0.001941 -0.001248 0.002879
10.28903 7.69307 0.79927 -0.000808 -0.014582 0.011937
12.03249 9.43247 0.87232 -0.003185 -0.018272 0.012895
10.14415 11.51545 11.06814 0.003667 0.006037 -0.012039
8.40446 9.76894 10.96114 0.006284 0.015317 -0.020404
1.24632 11.84733 0.13366 -0.001460 0.002885 0.013794
1.81010 12.54220 2.45370 -0.004532 -0.002396 -0.008314
11.07731 13.07521 3.28061 -0.000743 -0.001155 -0.013416
10.51613 12.28038 1.00849 0.004557 0.001940 0.004563
1.47607 1.85476 7.61192 -0.002054 -0.010846 -0.029391
10.92436 12.24236 7.73895 -0.001045 0.009822 0.026015
9.80888 1.14538 11.94312 -0.003748 0.000907 0.016887
9.16313 1.89339 0.71638 0.004784 -0.001405 -0.007147
13.28568 2.68563 1.64885 -0.002004 -0.008875 -0.016887
0.48655 1.88922 12.89089 -0.012168 -0.002331 0.006514
8.97049 4.07098 1.19307 -0.023019 0.007372 0.011929
7.05521 5.25203 2.24039 -0.004954 0.003537 -0.010163
8.49929 4.15432 6.13683 0.012722 -0.011041 0.008187
10.39889 2.91419 5.08036 -0.001002 0.003226 0.005492
7.26599 9.12027 7.24271 -0.012250 -0.023544 -0.014919
3.14800 6.17246 7.18337 0.006569 0.026967 0.012805
1.12498 10.16836 9.31447 -0.003451 0.012747 0.004025
13.43137 12.16061 9.96742 0.009660 0.001986 0.001834
3.59088 0.35475 11.53972 0.000337 -0.023015 -0.010260
4.76068 11.70843 11.06207 -0.005680 -0.014093 -0.008678
13.22977 3.39317 11.22419 -0.006710 -0.013595 0.048604
11.50992 3.45004 9.43099 0.002319 -0.007177 0.012835
1.17912 5.02899 6.93305 -0.007998 0.000585 -0.007923
2.91305 4.42629 8.58987 0.016925 0.000701 -0.011640
11.82668 7.29891 3.73730 -0.017792 0.024174 -0.016601
9.73793 8.44474 8.23752 0.010491 -0.027471 0.008478
7.80200 10.65338 2.47620 0.000254 0.013133 0.015489
6.37160 12.54473 1.76056 -0.003289 0.026074 0.014721
7.85436 1.44176 5.00608 -0.003968 -0.011204 -0.018384
9.29493 13.01380 5.76278 0.000545 -0.029460 -0.015214
4.00591 2.71090 3.04366 0.013160 -0.003259 -0.003187
2.83230 3.45176 0.96775 0.001724 0.007307 -0.015490
5.88076 1.57201 12.05499 -0.009386 0.003592 -0.006884
7.07122 0.86574 0.62632 -0.002841 0.004725 0.014511
11.27732 6.65909 10.35847 0.022675 0.009934 0.011285
3.75925 2.90763 12.20485 -0.009565 -0.002570 0.003324
-----------------------------------------------------------------------------------
total drift: -0.039959 -0.048795 0.023859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4833492144 eV
energy without entropy= -1428.5317832402 energy(sigma->0) = -1428.49949389
d Force = 0.2720755E-03[-0.217E-04, 0.566E-03] d Energy = 0.2670033E-03 0.507E-05
d Force = 0.7784682E-01[ 0.764E-01, 0.793E-01] d Ewald = 0.7784637E-01 0.451E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1178248E-02 (-0.6007435E-01)
number of electron 692.0000028 magnetization
augmentation part 29.5029230 magnetization
free energy = -0.142848453058E+04 energy without entropy= -0.142853259924E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1243362E-02 (-0.1669332E-02)
number of electron 692.0000028 magnetization
augmentation part 29.5030996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9277
0.9277
free energy = -0.142848577395E+04 energy without entropy= -0.142853404665E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1325046E-03 (-0.5472396E-04)
number of electron 692.0000028 magnetization
augmentation part 29.5023214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
1.0110 1.6486
free energy = -0.142848564144E+04 energy without entropy= -0.142853376816E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.7290888E-05 (-0.3150424E-04)
number of electron 692.0000028 magnetization
augmentation part 29.5022837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
2.1047 0.8545 0.8545
free energy = -0.142848563415E+04 energy without entropy= -0.142853383602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1954737E-05 (-0.5932502E-05)
number of electron 692.0000028 magnetization
augmentation part 29.5022837 magnetization
free energy = -0.142848563611E+04 energy without entropy= -0.142853372771E+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 -57.1341 2 -55.2200 3 -55.2393 4 -57.1540 5 -55.0784
6 -55.2864 7 -55.3037 8 -55.1860 9 -57.2246 10 -57.2465
11 -55.3436 12 -54.4251 13 -54.3061 14 -55.8567 15 -54.3604
16 -54.4751 17 -55.6714 18 -54.2499 19 -54.3489 20 -55.3982
21 -54.4011 22 -54.2397 23 -57.4124 24 -55.5254 25 -55.5229
26 -57.4593 27 -55.4224 28 -55.5303 29 -55.4940 30 -55.3401
31 -57.3848 32 -57.4383 33 -55.3057 34 -54.1091 35 -54.0588
36 -55.4151 37 -53.8633 38 -54.1285 39 -55.5569 40 -54.1232
41 -54.2925 42 -55.2419 43 -54.2526 44 -54.1100 45 -57.2964
46 -55.3237 47 -55.4035 48 -57.2861 49 -55.2698 50 -55.4729
51 -55.2450 52 -55.1906 53 -56.9317 54 -57.4819 55 -55.3609
56 -54.1927 57 -54.2794 58 -55.6867 59 -54.1666 60 -54.2627
61 -55.9693 62 -54.3725 63 -54.5521 64 -55.3987 65 -54.6585
66 -54.5017 67 -57.2098 68 -55.3838 69 -55.3848 70 -57.2710
71 -55.2240 72 -55.3278 73 -55.3742 74 -55.3042 75 -57.3127
76 -57.1627 77 -55.3009 78 -54.1581 79 -54.2085 80 -55.7368
81 -54.1246 82 -54.1797 83 -56.4360 84 -55.0063 85 -55.0030
86 -56.0178 87 -55.1695 88 -54.6061 89 -57.8494 90 -55.5787
91 -55.5837 92 -57.6950 93 -55.3926 94 -55.4206 95 -55.4001
96 -55.3824 97 -57.3296 98 -57.2726 99 -55.4310 100 -54.5274
101 -54.4175 102 -55.8492 103 -54.2979 104 -54.5048 105 -55.4532
106 -53.7800 107 -53.8411 108 -53.6428 109 -53.9724 110 -54.0372
111 -70.2545 112 -70.5967 113 -70.8901 114 -70.8511 115 -70.6691
116 -70.5480 117 -70.5819 118 -70.6775 119 -71.1678 120 -70.7850
121 -77.2440 122 -75.8246 123 -75.7944 124 -75.9216 125 -75.9805
126 -76.8404 127 -76.0794 128 -76.1770 129 -76.1231 130 -76.1396
131 -77.2819 132 -76.0745 133 -75.9191 134 -75.5137 135 -75.7430
136 -77.1742 137 -75.8386 138 -76.0020 139 -75.9970 140 -75.8676
141 -77.1297 142 -76.6785 143 -76.4214 144 -76.0485 145 -75.9686
146 -37.9356 147 -38.0844 148 -37.6066 149 -37.6203 150 -37.7392
151 -37.7493 152 -37.4684 153 -37.4972 154 -37.7337 155 -37.6375
156 -38.3906 157 -38.1958 158 -37.2645 159 -37.3918 160 -36.9337
161 -37.2561 162 -37.3147 163 -37.4055 164 -37.5606 165 -37.4248
166 -38.2660 167 -38.1015 168 -37.2349 169 -37.7051 170 -37.3939
171 -37.4192 172 -37.6012 173 -37.7091 174 -38.0164 175 -37.8512
176 -38.1575 177 -38.2472 178 -37.2540 179 -37.6634 180 -37.3574
181 -37.1893 182 -37.8609 183 -38.0892 184 -38.1674 185 -37.7292
186 -38.3169 187 -38.3509 188 -37.6890 189 -37.7372 190 -37.5833
191 -37.8024 192 -36.8748 193 -37.0322 194 -37.3294 195 -37.5678
196 -39.8275 197 -36.8067
E-fermi : -0.3746 XC(G=0): -7.3714 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9728 2.00000
2 -22.6484 2.00000
3 -22.6198 2.00000
4 -22.5976 2.00000
5 -22.5859 2.00000
6 -22.5728 2.00000
7 -22.5493 2.00000
8 -22.5208 2.00000
9 -22.4446 2.00000
10 -22.4189 2.00000
11 -22.3787 2.00000
12 -22.3617 2.00000
13 -22.3302 2.00000
14 -22.2544 2.00000
15 -22.1929 2.00000
16 -22.0784 2.00000
17 -22.0615 2.00000
18 -21.9619 2.00000
19 -21.9059 2.00000
20 -21.8653 2.00000
21 -21.8616 2.00000
22 -21.8447 2.00000
23 -21.7784 2.00000
24 -21.7090 2.00000
25 -21.4784 2.00000
26 -20.2680 2.00000
27 -19.9122 2.00000
28 -19.8695 2.00000
29 -19.8533 2.00000
30 -19.7440 2.00000
31 -19.7049 2.00000
32 -19.6931 2.00000
33 -19.6662 2.00000
34 -19.6200 2.00000
35 -19.3529 2.00000
36 -18.1556 2.00000
37 -18.0701 2.00000
38 -17.9438 2.00000
39 -17.9033 2.00000
40 -17.7196 2.00000
41 -17.2707 2.00000
42 -17.1070 2.00000
43 -17.0897 2.00000
44 -16.9606 2.00000
45 -16.8776 2.00000
46 -16.8189 2.00000
47 -16.7425 2.00000
48 -16.6650 2.00000
49 -16.5643 2.00000
50 -16.3921 2.00000
51 -16.0046 2.00000
52 -15.9279 2.00000
53 -15.8349 2.00000
54 -15.7278 2.00000
55 -15.5957 2.00000
56 -15.3390 2.00000
57 -15.2680 2.00000
58 -15.2199 2.00000
59 -15.0374 2.00000
60 -14.9779 2.00000
61 -14.9623 2.00000
62 -14.7630 2.00000
63 -14.7333 2.00000
64 -14.6971 2.00000
65 -14.3965 2.00000
66 -14.3279 2.00000
67 -14.2631 2.00000
68 -14.1964 2.00000
69 -14.1747 2.00000
70 -14.1514 2.00000
71 -14.0626 2.00000
72 -14.0046 2.00000
73 -13.9617 2.00000
74 -13.9484 2.00000
75 -13.8989 2.00000
76 -13.8378 2.00000
77 -13.6932 2.00000
78 -13.6340 2.00000
79 -13.4706 2.00000
80 -13.3651 2.00000
81 -13.0189 2.00000
82 -12.8944 2.00000
83 -12.8711 2.00000
84 -12.7574 2.00000
85 -12.6356 2.00000
86 -12.5401 2.00000
87 -12.5195 2.00000
88 -12.4816 2.00000
89 -12.4254 2.00000
90 -12.2647 2.00000
91 -12.1542 2.00000
92 -11.9858 2.00000
93 -11.9360 2.00000
94 -11.7158 2.00000
95 -11.6719 2.00000
96 -11.5920 2.00000
97 -11.4460 2.00000
98 -11.4251 2.00000
99 -11.3079 2.00000
100 -11.1798 2.00000
101 -11.1433 2.00000
102 -11.0478 2.00000
103 -11.0209 2.00000
104 -10.9716 2.00000
105 -10.9517 2.00000
106 -10.8743 2.00000
107 -10.8111 2.00000
108 -10.6689 2.00000
109 -10.6264 2.00000
110 -10.5474 2.00000
111 -10.5260 2.00000
112 -10.5048 2.00000
113 -10.3964 2.00000
114 -10.3521 2.00000
115 -10.3115 2.00000
116 -10.2508 2.00000
117 -10.2413 2.00000
118 -10.1764 2.00000
119 -10.1630 2.00000
120 -10.0757 2.00000
121 -10.0362 2.00000
122 -9.9804 2.00000
123 -9.8968 2.00000
124 -9.7790 2.00000
125 -9.6866 2.00000
126 -9.5519 2.00000
127 -9.4514 2.00000
128 -9.3953 2.00000
129 -9.3066 2.00000
130 -9.1932 2.00000
131 -9.1518 2.00000
132 -9.0936 2.00000
133 -9.0749 2.00000
134 -9.0205 2.00000
135 -8.9244 2.00000
136 -8.8409 2.00000
137 -8.7927 2.00000
138 -8.7789 2.00000
139 -8.7590 2.00000
140 -8.6857 2.00000
141 -8.6697 2.00000
142 -8.4404 2.00000
143 -8.3781 2.00000
144 -8.3235 2.00000
145 -8.2596 2.00000
146 -8.1218 2.00000
147 -8.0845 2.00000
148 -8.0556 2.00000
149 -7.9953 2.00000
150 -7.8792 2.00000
151 -7.8410 2.00000
152 -7.8160 2.00000
153 -7.7730 2.00000
154 -7.7559 2.00000
155 -7.6840 2.00000
156 -7.6424 2.00000
157 -7.5975 2.00000
158 -7.5493 2.00000
159 -7.5052 2.00000
160 -7.3967 2.00000
161 -7.3701 2.00000
162 -7.3193 2.00000
163 -7.2769 2.00000
164 -7.1932 2.00000
165 -7.1739 2.00000
166 -7.1373 2.00000
167 -7.1158 2.00000
168 -7.1046 2.00000
169 -7.0924 2.00000
170 -7.0802 2.00000
171 -7.0300 2.00000
172 -7.0068 2.00000
173 -6.9973 2.00000
174 -6.9752 2.00000
175 -6.9375 2.00000
176 -6.9110 2.00000
177 -6.8867 2.00000
178 -6.8648 2.00000
179 -6.8286 2.00000
180 -6.7951 2.00000
181 -6.7884 2.00000
182 -6.7713 2.00000
183 -6.7214 2.00000
184 -6.7150 2.00000
185 -6.6691 2.00000
186 -6.6648 2.00000
187 -6.6365 2.00000
188 -6.6174 2.00000
189 -6.5661 2.00000
190 -6.5499 2.00000
191 -6.5026 2.00000
192 -6.4558 2.00000
193 -6.4353 2.00000
194 -6.4170 2.00000
195 -6.3749 2.00000
196 -6.3571 2.00000
197 -6.3531 2.00000
198 -6.3330 2.00000
199 -6.3135 2.00000
200 -6.2672 2.00000
201 -6.2481 2.00000
202 -6.2039 2.00000
203 -6.1716 2.00000
204 -6.1569 2.00000
205 -6.1237 2.00000
206 -6.1016 2.00000
207 -6.0844 2.00000
208 -6.0732 2.00000
209 -6.0271 2.00000
210 -5.9997 2.00000
211 -5.9816 2.00000
212 -5.9709 2.00000
213 -5.9261 2.00000
214 -5.9169 2.00000
215 -5.8922 2.00000
216 -5.8841 2.00000
217 -5.8676 2.00000
218 -5.8442 2.00000
219 -5.8273 2.00000
220 -5.8016 2.00000
221 -5.7766 2.00000
222 -5.7475 2.00000
223 -5.7284 2.00000
224 -5.6883 2.00000
225 -5.6690 2.00000
226 -5.6589 2.00000
227 -5.6140 2.00000
228 -5.5944 2.00000
229 -5.5519 2.00000
230 -5.5265 2.00000
231 -5.5075 2.00000
232 -5.4956 2.00000
233 -5.4936 2.00000
234 -5.4362 2.00000
235 -5.4247 2.00000
236 -5.3768 2.00000
237 -5.3537 2.00000
238 -5.3319 2.00000
239 -5.3019 2.00000
240 -5.2818 2.00000
241 -5.2575 2.00000
242 -5.2278 2.00000
243 -5.2153 2.00000
244 -5.1854 2.00000
245 -5.1654 2.00000
246 -5.1531 2.00000
247 -5.0928 2.00000
248 -5.0809 2.00000
249 -5.0667 2.00000
250 -5.0567 2.00000
251 -5.0306 2.00000
252 -4.9864 2.00000
253 -4.9549 2.00000
254 -4.9400 2.00000
255 -4.9103 2.00000
256 -4.8925 2.00000
257 -4.8278 2.00000
258 -4.8173 2.00000
259 -4.7899 2.00000
260 -4.7579 2.00000
261 -4.7453 2.00000
262 -4.7093 2.00000
263 -4.6683 2.00000
264 -4.6164 2.00000
265 -4.6014 2.00000
266 -4.5347 2.00000
267 -4.4622 2.00000
268 -4.3733 2.00000
269 -4.3261 2.00000
270 -4.2910 2.00000
271 -4.2664 2.00000
272 -4.1253 2.00000
273 -4.1191 2.00000
274 -4.0867 2.00000
275 -4.0583 2.00000
276 -3.9710 2.00000
277 -3.9661 2.00000
278 -3.8410 2.00000
279 -3.7880 2.00000
280 -3.6852 2.00000
281 -3.5763 2.00000
282 -3.5363 2.00000
283 -3.4301 2.00000
284 -3.4148 2.00000
285 -3.4027 2.00000
286 -3.3865 2.00000
287 -3.2534 2.00000
288 -3.1119 2.00000
289 -3.0404 2.00000
290 -2.9653 2.00000
291 -2.9155 2.00000
292 -2.8808 2.00000
293 -2.8465 2.00000
294 -2.8439 2.00000
295 -2.8254 2.00000
296 -2.7897 2.00000
297 -2.7585 2.00000
298 -2.7301 2.00000
299 -2.7189 2.00000
300 -2.6553 2.00000
301 -2.6097 2.00000
302 -2.6055 2.00000
303 -2.5764 2.00000
304 -2.5389 2.00000
305 -2.4914 2.00000
306 -2.4703 2.00000
307 -2.4501 2.00000
308 -2.3694 2.00000
309 -2.3558 2.00000
310 -2.3487 2.00000
311 -2.3306 2.00000
312 -2.2989 2.00000
313 -2.2761 2.00000
314 -2.2679 2.00000
315 -2.2133 2.00000
316 -2.1983 2.00000
317 -2.1657 2.00000
318 -2.0523 2.00000
319 -1.9670 2.00000
320 -1.9171 2.00000
321 -1.8748 2.00000
322 -1.8381 2.00000
323 -1.8270 2.00000
324 -1.7916 2.00000
325 -1.7820 2.00000
326 -1.7688 2.00000
327 -1.7525 2.00000
328 -1.7217 2.00000
329 -1.6618 2.00000
330 -1.6229 2.00000
331 -1.6166 2.00000
332 -1.5372 2.00000
333 -1.5264 2.00000
334 -1.4831 2.00000
335 -1.4768 2.00000
336 -1.4480 2.00000
337 -1.4275 2.00000
338 -1.3901 2.00000
339 -1.3773 2.00000
340 -1.2967 2.00000
341 -1.1851 2.00000
342 -0.8800 2.00205
343 -0.7053 2.04123
344 -0.6301 2.07012
345 -0.5312 1.97109
346 -0.5134 1.91552
347 0.5109 -0.00000
348 0.6098 -0.00000
349 0.8101 -0.00000
350 0.8675 -0.00000
351 1.0479 -0.00000
352 1.1782 -0.00000
353 1.6301 -0.00000
354 1.6418 -0.00000
355 1.7929 -0.00000
356 1.8171 -0.00000
357 1.8707 -0.00000
358 1.9318 -0.00000
359 1.9479 -0.00000
360 2.1369 -0.00000
361 2.1959 -0.00000
362 2.7068 -0.00000
363 2.9416 -0.00000
364 3.0392 -0.00000
365 3.0492 -0.00000
366 3.0999 -0.00000
367 3.1909 -0.00000
368 3.2113 -0.00000
369 3.2486 -0.00000
370 3.3317 -0.00000
371 3.3451 -0.00000
372 3.3829 -0.00000
373 3.4094 -0.00000
374 3.4987 -0.00000
375 3.5712 -0.00000
376 3.5744 -0.00000
377 3.6130 -0.00000
378 3.6369 -0.00000
379 3.7143 -0.00000
380 3.8023 -0.00000
381 3.8406 -0.00000
382 4.0156 -0.00000
383 4.1017 -0.00000
384 4.2002 -0.00000
385 4.4293 -0.00000
386 4.5923 -0.00000
387 4.6200 -0.00000
388 4.6497 -0.00000
389 4.6744 -0.00000
390 4.6933 -0.00000
391 4.7485 -0.00000
392 4.7767 -0.00000
393 4.8188 -0.00000
394 4.8465 -0.00000
395 4.8921 -0.00000
396 4.9657 0.00000
397 4.9820 0.00000
398 5.0077 0.00000
399 5.0285 0.00000
400 5.0534 0.00000
401 5.0726 0.00000
402 5.1216 0.00000
403 5.1324 0.00000
404 5.1632 0.00000
405 5.2441 0.00000
406 5.2771 0.00000
407 5.4035 0.00000
408 5.4519 0.00000
409 5.4996 0.00000
410 5.5625 0.00000
411 5.6375 0.00000
412 5.7001 0.00000
413 5.7370 0.00000
414 5.8322 0.00000
415 5.9069 0.00000
416 5.9799 0.00000
417 6.0182 0.00000
418 6.1157 0.00000
419 6.1826 0.00000
420 6.2058 0.00000
421 6.2494 0.00000
422 6.3066 0.00000
423 6.3587 0.00000
424 6.3909 0.00000
425 6.4018 0.00000
426 6.4616 0.00000
427 6.5462 0.00000
428 6.5927 0.00000
429 6.6273 0.00000
430 6.7025 0.00000
431 6.7302 0.00000
432 6.7478 0.00000
433 6.7642 0.00000
434 6.8134 0.00000
435 6.8223 0.00000
436 6.8796 0.00000
437 6.9168 0.00000
438 6.9484 0.00000
439 6.9698 0.00000
440 7.0174 0.00000
441 7.0339 0.00000
442 7.0612 0.00000
443 7.1097 0.00000
444 7.1627 0.00000
445 7.1705 0.00000
446 7.2051 0.00000
447 7.2275 0.00000
448 7.2586 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.933 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.422 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.400 -0.004
-0.003 -0.004 -0.003 0.002 -4.289 0.004 -0.004 8.396
0.004 0.006 8.422 -0.008 0.004 -18.612 0.012 -0.004
0.007 0.009 -0.008 8.400 -0.004 0.012 -18.580 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.571
total augmentation occupancy for first ion, spin component: 1
9.097 -4.341 -0.448 -0.031 -0.314 -0.105 -0.003 -0.070
-4.341 2.224 0.283 0.052 0.240 0.067 0.003 0.046
-0.448 0.283 1.883 -0.198 0.247 0.203 -0.039 0.035
-0.031 0.052 -0.198 1.396 0.207 -0.039 0.118 0.027
-0.314 0.240 0.247 0.207 1.526 0.035 0.027 0.130
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 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 900.29908 900.29908 900.29908
Ewald -3822.26158 74.76472 -2991.71332 -215.38660 2267.00243 1109.24706
Hartree 5987.49260 9645.95671 6508.60676 -330.95641 1149.82700 200.96007
E(xc) -2772.40069 -2774.26878 -2772.05017 0.97139 5.88772 4.87633
Local -10800.01423-18447.77088-12210.27673 572.61606 -3343.74286 -1231.03320
n-local -1259.89345 -1258.48074 -1257.64875 -7.97984 0.25768 -5.18084
augment 137.08028 139.34810 140.83707 -0.37319 2.24173 0.26227
Kinetic 11610.01040 11702.68763 11661.85010 -17.97912 -85.80839 -74.85459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6875895 -17.4641607 -20.0959748 0.9123026 -4.3346804 4.2771113
in kB -12.9042140 -11.4468694 -13.1718898 0.5979680 -2.8411626 2.8034290
external PRESSURE = -12.5076578 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.135E+02 -.766E+02 0.526E+02 0.146E+02 0.788E+02 -.355E+01 -.113E+01 -.227E+01 0.657E-03 -.222E-02 0.133E-02
-.557E+02 0.704E+02 -.958E+02 0.562E+02 -.711E+02 0.964E+02 -.525E+00 0.665E+00 -.583E+00 0.128E-02 -.197E-02 0.139E-02
-.516E+02 -.251E+02 -.192E+02 0.522E+02 0.261E+02 0.190E+02 -.593E+00 -.103E+01 0.214E+00 0.185E-02 -.118E-03 0.307E-03
-.288E+02 -.321E+01 -.366E+01 0.323E+02 0.407E+01 0.628E+01 -.356E+01 -.860E+00 -.264E+01 0.879E-03 0.600E-03 -.179E-02
-.538E+02 -.753E+02 -.545E+01 0.539E+02 0.787E+02 0.378E+01 -.141E+00 -.339E+01 0.168E+01 0.267E-02 0.203E-02 -.698E-04
-.592E+02 -.808E+01 0.156E+01 0.586E+02 0.855E+01 -.270E+01 0.538E+00 -.502E+00 0.116E+01 0.209E-02 0.112E-02 0.909E-03
-.394E+02 0.109E+03 -.435E+02 0.389E+02 -.110E+03 0.432E+02 0.441E+00 0.105E+01 0.279E+00 0.143E-02 -.687E-03 0.165E-02
-.360E+02 0.148E+03 -.125E+03 0.358E+02 -.151E+03 0.126E+03 0.236E+00 0.293E+01 -.119E+01 0.827E-03 -.327E-02 0.181E-02
-.932E+01 0.689E+02 0.263E+02 0.681E+01 -.697E+02 -.297E+02 0.253E+01 0.792E+00 0.347E+01 0.972E-03 -.365E-03 0.288E-02
-.441E+02 0.232E+02 0.220E+02 0.412E+02 -.251E+02 -.249E+02 0.288E+01 0.195E+01 0.288E+01 0.151E-02 0.141E-02 0.167E-02
-.331E+02 0.232E+02 0.896E+01 0.344E+02 -.207E+02 -.344E+01 -.130E+01 -.252E+01 -.554E+01 0.952E-03 0.205E-02 0.286E-02
-.966E+02 -.435E+02 0.116E+03 0.981E+02 0.442E+02 -.118E+03 -.153E+01 -.699E+00 0.129E+01 -.985E-03 0.712E-03 0.170E-02
-.606E+02 -.901E+02 0.923E+02 0.626E+02 0.915E+02 -.930E+02 -.195E+01 -.146E+01 0.596E+00 -.482E-03 0.671E-03 0.148E-03
0.364E+02 -.362E+01 0.101E+03 -.365E+02 0.388E+00 -.107E+03 0.953E-01 0.325E+01 0.673E+01 0.824E-03 -.259E-03 -.357E-02
0.147E+03 0.606E+02 -.484E+01 -.148E+03 -.612E+02 0.588E+01 0.135E+01 0.617E+00 -.106E+01 0.176E-02 0.121E-02 -.158E-02
0.129E+03 0.996E+02 0.462E+01 -.130E+03 -.100E+03 -.458E+01 0.147E+01 0.902E+00 -.925E-02 0.184E-02 0.208E-02 0.882E-04
-.127E+02 -.719E+02 0.710E+02 0.163E+02 0.784E+02 -.693E+02 -.362E+01 -.654E+01 -.173E+01 0.173E-02 0.175E-02 -.193E-02
-.103E+03 0.936E+01 0.626E+02 0.105E+03 -.110E+02 -.629E+02 -.196E+01 0.161E+01 0.274E+00 -.140E-02 0.106E-02 -.191E-02
-.140E+03 -.173E+02 0.233E+02 0.142E+03 0.169E+02 -.237E+02 -.225E+01 0.415E+00 0.333E+00 -.225E-02 -.284E-03 -.172E-02
-.265E+02 -.308E+01 0.363E+02 0.240E+02 -.225E+01 -.395E+02 0.253E+01 0.535E+01 0.315E+01 -.395E-03 -.215E-02 -.221E-02
0.622E+02 -.838E+02 0.130E+02 -.637E+02 0.847E+02 -.123E+02 0.144E+01 -.831E+00 -.721E+00 0.256E-02 -.184E-02 -.192E-02
0.915E+02 -.600E+02 0.641E+02 -.935E+02 0.600E+02 -.641E+02 0.201E+01 -.560E-01 0.498E-01 0.324E-02 -.107E-02 -.198E-02
-.339E+02 -.168E+02 -.258E+02 0.348E+02 0.203E+02 0.281E+02 -.917E+00 -.353E+01 -.234E+01 -.906E-03 -.168E-03 -.420E-03
-.428E+02 0.293E+02 -.465E+02 0.437E+02 -.293E+02 0.475E+02 -.949E+00 -.437E-01 -.916E+00 -.711E-03 0.575E-03 0.385E-03
0.351E+02 -.466E+02 -.110E+02 -.356E+02 0.477E+02 0.113E+02 0.473E+00 -.110E+01 -.344E+00 -.176E-03 0.884E-04 0.187E-03
-.294E+02 -.306E+02 -.230E+02 0.310E+02 0.335E+02 0.260E+02 -.155E+01 -.296E+01 -.298E+01 -.269E-03 -.178E-03 -.743E-03
0.106E+03 -.640E+02 -.311E+01 -.108E+03 0.658E+02 0.185E+01 0.231E+01 -.179E+01 0.126E+01 -.728E-03 0.252E-04 -.543E-03
0.985E+02 -.193E+02 -.289E+02 -.994E+02 0.193E+02 0.281E+02 0.885E+00 -.834E-03 0.750E+00 -.131E-02 -.150E-02 -.102E-02
0.290E+02 0.528E+02 -.659E+02 -.286E+02 -.541E+02 0.657E+02 -.395E+00 0.124E+01 0.118E+00 -.135E-02 -.200E-02 -.464E-03
-.467E+02 0.831E+02 -.772E+02 0.492E+02 -.852E+02 0.788E+02 -.247E+01 0.214E+01 -.167E+01 -.903E-03 -.454E-03 0.503E-03
0.831E+02 0.265E+02 -.409E+02 -.851E+02 -.295E+02 0.384E+02 0.203E+01 0.300E+01 0.249E+01 -.381E-03 -.462E-02 0.964E-04
0.646E+02 0.186E+02 -.498E+02 -.659E+02 -.223E+02 0.481E+02 0.126E+01 0.372E+01 0.175E+01 -.384E-02 -.163E-02 -.255E-02
0.788E+02 -.552E+02 -.596E+02 -.746E+02 0.606E+02 0.605E+02 -.416E+01 -.549E+01 -.871E+00 -.205E-02 -.292E-02 0.243E-03
0.264E+02 0.601E+02 -.142E+03 -.260E+02 -.614E+02 0.144E+03 -.410E+00 0.134E+01 -.252E+01 0.413E-03 -.472E-02 0.372E-02
-.401E+02 0.555E+02 -.125E+03 0.412E+02 -.560E+02 0.127E+03 -.107E+01 0.465E+00 -.147E+01 0.282E-02 -.279E-02 0.446E-02
0.706E+02 0.128E+02 -.308E+01 -.760E+02 -.175E+02 0.282E+01 0.537E+01 0.470E+01 0.240E+00 0.909E-03 0.115E-02 0.276E-04
0.116E+03 -.854E+02 0.765E+02 -.117E+03 0.880E+02 -.787E+02 0.629E+00 -.263E+01 0.218E+01 -.197E-02 0.303E-02 -.428E-02
0.134E+03 -.802E+02 0.648E+02 -.135E+03 0.812E+02 -.668E+02 0.107E+01 -.974E+00 0.206E+01 -.426E-02 0.569E-03 -.427E-02
-.419E+02 -.762E+01 -.552E+02 0.436E+02 0.984E+01 0.616E+02 -.168E+01 -.222E+01 -.640E+01 0.216E-02 0.143E-02 0.345E-02
-.163E+03 0.373E+01 0.228E+01 0.165E+03 -.438E+01 -.343E+01 -.202E+01 0.644E+00 0.116E+01 0.306E-02 0.243E-04 0.250E-02
-.189E+03 -.174E+02 -.245E+02 0.191E+03 0.170E+02 0.247E+02 -.218E+01 0.388E+00 -.109E+00 0.264E-02 -.109E-02 0.419E-03
-.772E+02 -.294E+02 0.192E+02 0.765E+02 0.284E+02 -.257E+02 0.708E+00 0.100E+01 0.651E+01 0.105E-02 -.826E-03 0.902E-04
0.799E+02 -.498E+02 -.398E+02 -.814E+02 0.503E+02 0.404E+02 0.142E+01 -.492E+00 -.649E+00 -.102E-02 -.587E-03 0.990E-03
0.129E+03 -.902E+01 -.149E+02 -.131E+03 0.927E+01 0.146E+02 0.213E+01 -.246E+00 0.316E+00 -.125E-03 0.967E-03 0.342E-02
-.299E+02 -.863E+01 -.358E+02 0.297E+02 0.106E+02 0.396E+02 0.251E+00 -.200E+01 -.388E+01 -.188E-03 -.681E-03 0.148E-02
0.483E+02 0.300E+02 0.848E+01 -.492E+02 -.303E+02 -.749E+01 0.856E+00 0.313E+00 -.101E+01 -.265E-03 -.573E-03 0.427E-03
-.514E+02 -.612E+02 0.581E+02 0.521E+02 0.622E+02 -.577E+02 -.604E+00 -.956E+00 -.459E+00 0.835E-03 -.656E-03 0.412E-03
-.399E+02 -.481E+02 0.125E+02 0.392E+02 0.487E+02 -.845E+01 0.763E+00 -.690E+00 -.409E+01 0.249E-02 -.157E-03 0.426E-03
-.102E+03 -.792E+02 0.992E+02 0.104E+03 0.811E+02 -.994E+02 -.243E+01 -.184E+01 0.153E+00 0.137E-02 -.517E-04 -.770E-03
-.192E+02 -.188E+02 0.922E+02 0.200E+02 0.187E+02 -.928E+02 -.785E+00 0.530E-01 0.628E+00 0.179E-03 0.178E-04 -.158E-02
0.114E+03 0.448E+02 0.799E+02 -.115E+03 -.455E+02 -.802E+02 0.883E+00 0.690E+00 0.302E+00 -.865E-03 0.328E-03 -.103E-02
0.138E+03 0.827E+02 0.264E+02 -.141E+03 -.850E+02 -.261E+02 0.259E+01 0.224E+01 -.284E+00 -.955E-03 -.375E-03 -.151E-02
0.738E+02 0.290E+02 0.629E+02 -.726E+02 -.302E+02 -.665E+02 -.123E+01 0.116E+01 0.360E+01 -.238E-02 0.396E-03 -.116E-02
-.181E+02 -.444E+02 0.135E+02 0.171E+02 0.478E+02 -.180E+02 0.102E+01 -.344E+01 0.450E+01 -.119E-02 0.853E-03 -.186E-02
0.372E+02 -.159E+02 -.690E+02 -.389E+02 0.176E+02 0.747E+02 0.170E+01 -.175E+01 -.572E+01 -.845E-03 0.127E-02 0.103E-03
0.161E+03 0.213E+02 0.451E+01 -.163E+03 -.221E+02 -.601E+01 0.242E+01 0.725E+00 0.150E+01 -.188E-02 0.154E-02 0.628E-03
0.157E+03 0.153E+02 -.282E+02 -.158E+03 -.159E+02 0.279E+02 0.153E+01 0.613E+00 0.230E+00 -.237E-02 0.425E-03 -.666E-03
-.154E+02 -.386E+02 -.261E+02 0.171E+02 0.368E+02 0.189E+02 -.175E+01 0.179E+01 0.728E+01 -.760E-03 -.624E-03 -.373E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.171E+01 -.716E+00 -.873E+00 0.967E-03 0.835E-03 -.915E-03
-.144E+03 -.393E+02 -.993E+02 0.147E+03 0.391E+02 0.996E+02 -.228E+01 0.269E+00 -.337E+00 0.558E-03 0.152E-02 0.562E-03
0.219E+01 -.261E+02 -.162E+02 -.818E+01 0.296E+02 0.187E+02 0.599E+01 -.347E+01 -.243E+01 -.479E-02 0.135E-03 0.827E-03
0.371E+02 -.376E+02 0.104E+03 -.376E+02 0.381E+02 -.106E+03 0.456E+00 -.533E+00 0.263E+01 -.293E-02 -.110E-02 -.150E-02
0.969E+02 -.621E+02 0.127E+03 -.978E+02 0.630E+02 -.128E+03 0.889E+00 -.926E+00 0.111E+01 -.308E-02 -.111E-02 -.101E-02
0.312E+02 0.402E+02 0.480E+02 -.276E+02 -.441E+02 -.510E+02 -.364E+01 0.388E+01 0.304E+01 -.216E-02 -.106E-02 -.263E-03
-.169E+02 0.503E+02 -.114E+03 0.169E+02 -.501E+02 0.115E+03 0.432E-01 -.201E+00 -.925E+00 -.200E-02 -.989E-03 0.142E-02
-.756E+02 0.535E+02 -.947E+02 0.765E+02 -.542E+02 0.959E+02 -.983E+00 0.794E+00 -.115E+01 -.108E-02 -.160E-02 0.150E-02
0.558E+02 -.225E+01 0.402E+02 -.575E+02 0.495E+01 -.374E+02 0.166E+01 -.269E+01 -.282E+01 -.123E-02 0.749E-03 0.105E-02
0.827E+02 0.513E+02 0.436E+02 -.838E+02 -.518E+02 -.431E+02 0.111E+01 0.566E+00 -.399E+00 -.462E-03 0.110E-02 -.328E-04
-.304E+02 -.227E+02 0.198E+02 0.305E+02 0.237E+02 -.192E+02 -.156E+00 -.934E+00 -.661E+00 -.258E-02 0.495E-03 0.226E-03
0.396E+02 -.974E+01 0.202E+02 -.420E+02 0.115E+02 -.171E+02 0.242E+01 -.175E+01 -.308E+01 -.220E-02 0.940E-03 0.797E-03
-.116E+03 -.439E+02 -.407E+01 0.119E+03 0.460E+02 0.398E+01 -.264E+01 -.210E+01 0.907E-01 -.291E-02 0.277E-03 -.793E-03
-.798E+02 0.187E+02 -.186E+02 0.809E+02 -.184E+02 0.183E+02 -.109E+01 -.267E+00 0.348E+00 -.117E-02 0.268E-03 -.182E-02
0.581E+02 0.923E+02 0.346E+00 -.587E+02 -.931E+02 -.108E+01 0.558E+00 0.740E+00 0.721E+00 0.957E-03 0.134E-02 -.185E-02
0.139E+03 0.958E+02 0.384E+02 -.141E+03 -.976E+02 -.385E+02 0.239E+01 0.175E+01 0.181E+00 0.140E-02 0.153E-02 -.135E-02
-.742E+01 0.749E+02 0.304E+01 0.988E+01 -.771E+02 -.573E+01 -.246E+01 0.224E+01 0.268E+01 0.158E-02 0.124E-02 -.150E-02
-.526E+02 0.453E+02 -.419E+02 0.538E+02 -.482E+02 0.390E+02 -.119E+01 0.289E+01 0.293E+01 -.142E-02 -.348E-03 -.224E-02
-.194E+02 0.130E+01 -.744E+02 0.164E+02 0.401E+01 0.765E+02 0.299E+01 -.533E+01 -.210E+01 0.636E-03 0.460E-03 -.133E-02
0.766E+02 0.652E+02 0.533E+02 -.784E+02 -.669E+02 -.548E+02 0.178E+01 0.161E+01 0.147E+01 0.325E-02 0.115E-02 -.304E-03
0.713E+02 0.624E+02 0.147E+02 -.733E+02 -.632E+02 -.150E+02 0.210E+01 0.797E+00 0.337E+00 0.406E-02 -.511E-03 -.896E-03
-.752E+02 0.336E+02 -.643E+02 0.784E+02 -.402E+02 0.629E+02 -.329E+01 0.659E+01 0.132E+01 0.305E-02 -.386E-02 -.163E-02
-.145E+03 -.656E+02 -.144E+03 0.146E+03 0.668E+02 0.145E+03 -.170E+01 -.118E+01 -.879E+00 0.114E-02 -.153E-02 -.125E-02
-.154E+03 -.238E+02 -.147E+03 0.157E+03 0.239E+02 0.148E+03 -.255E+01 -.106E+00 -.146E+01 -.441E-03 -.132E-04 -.143E-02
-.474E+02 -.547E+02 0.331E+02 0.444E+02 0.546E+02 -.371E+02 0.298E+01 0.130E+00 0.390E+01 0.183E-02 -.239E-03 0.950E-03
0.708E+00 -.710E+02 -.459E+02 -.383E-01 0.722E+02 0.480E+02 -.655E+00 -.122E+01 -.205E+01 0.594E-03 0.587E-03 0.452E-03
0.118E+03 0.193E+01 0.130E+02 -.120E+03 -.303E+01 -.123E+02 0.201E+01 0.109E+01 -.762E+00 -.893E-03 0.460E-03 -.125E-02
-.223E+02 0.850E+01 0.830E+02 0.260E+02 -.120E+02 -.794E+02 -.368E+01 0.349E+01 -.364E+01 -.795E-03 -.711E-04 -.109E-02
-.839E+02 -.705E+02 0.156E+03 0.855E+02 0.711E+02 -.158E+03 -.160E+01 -.614E+00 0.142E+01 0.103E-02 0.496E-04 -.189E-02
-.135E+03 -.555E+02 0.683E+02 0.138E+03 0.554E+02 -.685E+02 -.318E+01 0.178E+00 0.124E+00 0.229E-02 -.115E-03 -.123E-02
0.404E+02 -.231E+02 0.550E+02 -.409E+02 0.275E+02 -.575E+02 0.549E+00 -.441E+01 0.249E+01 -.565E-03 -.113E-02 0.710E-03
0.924E+01 -.264E+02 -.191E+02 -.993E+01 0.279E+02 0.190E+02 0.675E+00 -.151E+01 0.661E-01 0.204E-03 -.465E-03 -.234E-03
-.761E+02 0.776E+01 0.111E+03 0.762E+02 -.689E+01 -.112E+03 -.799E-01 -.888E+00 0.142E+01 0.933E-03 0.637E-04 -.523E-03
-.154E+02 -.255E+02 0.972E+02 0.131E+02 0.296E+02 -.988E+02 0.230E+01 -.401E+01 0.159E+01 0.300E-04 0.308E-03 -.192E-03
-.132E+03 0.541E+02 0.167E+03 0.133E+03 -.547E+02 -.170E+03 -.878E+00 0.584E+00 0.299E+01 0.869E-03 0.520E-03 0.679E-03
-.105E+03 0.535E+02 0.795E+02 0.106E+03 -.542E+02 -.802E+02 -.505E+00 0.731E+00 0.701E+00 -.476E-03 0.232E-02 -.204E-04
-.450E+02 -.320E+01 -.802E+02 0.452E+02 0.290E+01 0.810E+02 -.223E+00 0.329E+00 -.867E+00 -.449E-03 0.167E-02 -.927E-03
0.239E+02 -.375E+02 -.136E+03 -.255E+02 0.384E+02 0.139E+03 0.161E+01 -.862E+00 -.270E+01 -.400E-03 0.813E-03 -.142E-02
-.176E+02 0.208E+02 -.456E+02 0.199E+02 -.244E+02 0.467E+02 -.226E+01 0.361E+01 -.112E+01 -.834E-03 0.186E-02 -.365E-02
-.279E+02 0.701E+02 0.372E+02 0.305E+02 -.731E+02 -.348E+02 -.253E+01 0.304E+01 -.236E+01 -.199E-02 0.360E-02 0.221E-02
0.404E+02 -.341E+02 0.623E+02 -.436E+02 0.390E+02 -.646E+02 0.316E+01 -.491E+01 0.235E+01 -.322E-02 0.251E-02 0.306E-03
0.658E+02 0.830E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.618E+00 0.164E+01 0.113E+01 -.306E-02 0.533E-02 0.434E-02
0.837E+02 0.473E+02 0.161E+03 -.847E+02 -.481E+02 -.163E+03 0.994E+00 0.839E+00 0.173E+01 -.113E-02 0.303E-02 0.544E-02
0.185E+02 0.142E+02 0.301E+02 -.141E+02 -.198E+02 -.288E+02 -.433E+01 0.552E+01 -.134E+01 -.288E-02 0.357E-03 0.662E-03
-.858E+01 -.111E+03 -.662E+02 0.889E+01 0.113E+03 0.675E+02 -.314E+00 -.190E+01 -.127E+01 -.402E-02 -.326E-02 -.345E-02
-.451E+02 -.959E+02 -.717E+02 0.460E+02 0.966E+02 0.730E+02 -.914E+00 -.687E+00 -.137E+01 -.502E-02 -.419E-03 -.342E-02
0.634E+02 -.482E+01 0.325E+02 -.674E+02 0.676E+01 -.390E+02 0.405E+01 -.194E+01 0.650E+01 0.187E-02 -.178E-02 0.358E-02
0.112E+03 -.486E+02 -.875E+02 -.114E+03 0.496E+02 0.894E+02 0.188E+01 -.994E+00 -.190E+01 0.407E-02 -.252E-02 0.196E-03
0.108E+03 -.738E+02 -.422E+02 -.109E+03 0.745E+02 0.418E+02 0.972E+00 -.690E+00 0.328E+00 0.341E-02 -.130E-02 -.815E-04
0.450E+02 -.433E+02 0.299E+02 -.463E+02 0.442E+02 -.317E+02 0.128E+01 -.845E+00 0.179E+01 0.170E-02 -.511E-05 0.205E-02
-.272E+02 0.448E+02 0.587E+02 0.269E+02 -.445E+02 -.598E+02 0.306E+00 -.213E+00 0.109E+01 -.945E-03 0.123E-02 0.333E-02
-.612E+02 0.708E+02 0.536E+02 0.623E+02 -.713E+02 -.548E+02 -.107E+01 0.465E+00 0.123E+01 -.184E-02 0.977E-03 0.461E-02
0.108E+03 0.497E+01 0.641E+02 -.113E+03 -.480E+01 -.656E+02 0.487E+01 -.181E+00 0.152E+01 -.249E-02 -.170E-02 -.235E-02
-.129E+03 0.355E+02 -.941E+01 0.138E+03 -.367E+02 0.837E+01 -.829E+01 0.118E+01 0.103E+01 0.245E-02 0.220E-02 0.626E-02
-.408E+02 0.390E+02 0.506E+02 0.426E+02 -.407E+02 -.537E+02 -.178E+01 0.163E+01 0.311E+01 -.173E-02 -.339E-02 -.319E-02
0.825E+02 -.721E+02 -.121E+03 -.836E+02 0.746E+02 0.125E+03 0.110E+01 -.247E+01 -.474E+01 -.286E-02 -.389E-02 -.978E-03
-.974E+02 -.143E+02 0.729E+02 0.101E+03 0.132E+02 -.753E+02 -.358E+01 0.106E+01 0.239E+01 0.205E-02 -.526E-03 -.370E-03
0.709E+02 0.191E+01 -.742E+02 -.693E+02 -.337E+01 0.762E+02 -.155E+01 0.147E+01 -.204E+01 -.200E-02 0.341E-03 -.633E-03
0.311E+02 0.623E+02 0.118E+03 -.329E+02 -.640E+02 -.121E+03 0.173E+01 0.171E+01 0.362E+01 -.237E-02 0.887E-03 0.111E-02
-.353E-02 0.213E+02 -.135E+03 0.369E+00 -.217E+02 0.141E+03 -.382E+00 0.473E+00 -.545E+01 -.275E-03 0.715E-03 -.234E-02
0.111E+02 0.893E+02 0.827E+02 -.142E+02 -.961E+02 -.850E+02 0.303E+01 0.684E+01 0.231E+01 -.211E-02 0.133E-03 -.268E-03
0.652E+02 -.278E+02 0.686E+02 -.662E+02 0.283E+02 -.704E+02 0.108E+01 -.586E+00 0.179E+01 -.137E-02 0.335E-02 -.192E-02
0.134E+03 0.878E+01 0.206E+02 -.159E+03 -.239E+02 0.937E+01 0.246E+02 0.151E+02 -.300E+02 0.244E-02 0.280E-02 -.449E-02
0.641E+02 0.172E+03 -.167E+03 -.837E+02 -.222E+03 0.180E+03 0.197E+02 0.498E+02 -.123E+02 -.124E-02 -.615E-02 0.207E-02
0.722E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.271E+03 0.104E+02 -.413E+02 0.349E+02 0.403E-03 0.379E-02 -.638E-02
-.272E+02 0.284E+03 -.140E+03 0.363E+02 -.327E+03 0.174E+03 -.908E+01 0.434E+02 -.343E+02 0.115E-02 -.276E-02 0.541E-02
-.168E+03 -.276E+03 0.207E+02 0.182E+03 0.329E+03 -.279E+02 -.139E+02 -.534E+02 0.722E+01 0.368E-02 0.554E-02 0.266E-02
-.640E+02 -.224E+02 0.105E+03 0.841E+02 0.347E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 0.518E-02 0.475E-02 0.197E-02
-.103E+03 0.246E+03 -.117E+03 0.131E+03 -.294E+03 0.133E+03 -.276E+02 0.473E+02 -.159E+02 -.895E-03 -.333E-02 0.117E-04
0.158E+03 -.620E+02 0.176E+03 -.196E+03 0.785E+02 -.213E+03 0.380E+02 -.165E+02 0.363E+02 -.226E-02 0.671E-03 -.376E-02
-.117E+03 0.814E+02 -.250E+03 0.159E+03 -.988E+02 0.283E+03 -.420E+02 0.174E+02 -.325E+02 0.164E-02 -.380E-02 0.185E-02
0.180E+03 -.202E+03 -.101E+03 -.213E+03 0.246E+03 0.915E+02 0.328E+02 -.441E+02 0.904E+01 -.474E-02 0.179E-02 -.295E-02
-.156E+03 -.258E+02 -.143E+03 0.187E+03 0.179E+02 0.170E+03 -.312E+02 0.793E+01 -.278E+02 -.101E-02 -.110E-02 -.137E-02
-.245E+02 0.216E+03 0.109E+02 -.207E+01 -.262E+03 -.210E+02 0.266E+02 0.461E+02 0.101E+02 -.242E-02 -.317E-02 0.635E-03
-.246E+03 -.248E+03 0.179E+03 0.284E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 0.560E-02 0.242E-04 -.121E-03
0.345E+03 0.132E+03 0.767E+01 -.395E+03 -.152E+03 0.216E+01 0.501E+02 0.201E+02 -.982E+01 -.230E-02 0.212E-02 -.332E-02
-.252E+03 -.995E+02 -.263E+03 0.284E+03 0.103E+03 0.304E+03 -.314E+02 -.391E+01 -.409E+02 0.402E-02 0.258E-05 0.309E-02
-.213E+03 -.573E+02 -.191E+03 0.234E+03 0.837E+02 0.216E+03 -.210E+02 -.264E+02 -.246E+02 0.425E-02 -.203E-02 -.482E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.336E+02 0.444E+02 0.132E+02 0.830E-03 -.487E-03 -.189E-03
-.111E+03 -.659E+02 0.196E+03 0.155E+03 0.912E+02 -.216E+03 -.440E+02 -.253E+02 0.201E+02 -.244E-02 0.901E-03 0.351E-03
0.218E+03 0.158E+03 0.167E+02 -.269E+03 -.177E+03 -.750E+01 0.506E+02 0.186E+02 -.917E+01 0.495E-02 0.127E-02 -.153E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.384E+02 -.382E+02 -.158E+02 -.177E-02 0.415E-03 -.356E-02
0.114E+03 -.983E+02 -.972E+02 -.122E+03 0.126E+03 0.130E+03 0.844E+01 -.276E+02 -.332E+02 0.810E-03 -.455E-02 0.489E-03
0.219E+03 0.533E+02 -.135E+03 -.245E+03 -.637E+02 0.181E+03 0.257E+02 0.104E+02 -.454E+02 0.944E-03 -.369E-03 -.233E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.352E+03 -.342E+02 0.258E+02 0.370E+02 -.928E-04 0.122E-02 0.106E-02
0.881E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.315E+03 0.239E+02 -.271E+02 -.411E+02 -.192E-02 0.152E-02 -.367E-02
-.118E+02 0.832E+02 0.275E+03 0.188E+02 -.830E+02 -.331E+03 -.701E+01 -.236E+00 0.559E+02 -.165E-02 0.186E-02 0.955E-02
-.104E+02 -.422E+02 0.194E+01 0.106E+02 0.478E+02 -.420E+01 -.227E+00 -.556E+01 0.225E+01 0.815E-03 0.233E-03 -.453E-04
-.425E+01 0.562E+02 -.475E+02 0.373E+01 -.616E+02 0.499E+02 0.537E+00 0.535E+01 -.242E+01 0.192E-03 -.337E-03 0.924E-04
-.421E+02 -.143E+02 0.543E+02 0.455E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.456E+01 -.493E-03 0.301E-03 0.789E-03
-.240E+02 -.429E+02 0.186E+02 0.279E+02 0.473E+02 -.182E+02 -.382E+01 -.443E+01 -.465E+00 -.121E-03 0.243E-03 -.376E-04
0.608E+02 0.206E+02 -.198E+02 -.645E+02 -.217E+02 0.242E+02 0.363E+01 0.114E+01 -.436E+01 0.742E-03 0.224E-03 -.779E-03
0.564E+02 0.469E+02 -.251E+01 -.603E+02 -.512E+02 0.194E+01 0.393E+01 0.427E+01 0.584E+00 0.578E-03 0.543E-03 0.126E-04
-.347E+02 0.258E+02 0.194E+02 0.383E+02 -.302E+02 -.212E+02 -.360E+01 0.432E+01 0.181E+01 -.598E-03 0.450E-03 -.516E-03
-.639E+02 -.521E+01 -.115E+01 0.698E+02 0.540E+01 0.168E+01 -.586E+01 -.200E+00 -.525E+00 -.861E-03 -.171E-03 -.503E-03
0.289E+02 -.353E+02 -.111E+02 -.322E+02 0.395E+02 0.134E+02 0.335E+01 -.422E+01 -.226E+01 0.692E-03 -.374E-03 -.391E-03
0.441E+02 0.107E+01 0.175E+02 -.499E+02 -.188E+01 -.175E+02 0.579E+01 0.816E+00 0.190E-01 0.109E-02 -.239E-03 -.382E-03
0.399E+02 -.227E+02 0.227E+01 -.441E+02 0.260E+02 -.481E+01 0.416E+01 -.335E+01 0.254E+01 -.250E-04 -.238E-05 -.118E-03
-.237E+02 0.310E+02 -.248E+02 0.280E+02 -.343E+02 0.273E+02 -.428E+01 0.329E+01 -.251E+01 -.405E-03 0.113E-03 0.716E-04
-.268E+01 0.382E+02 -.614E+02 0.282E+01 -.427E+02 0.654E+02 -.138E+00 0.450E+01 -.398E+01 0.165E-03 -.908E-03 0.720E-03
-.433E+02 0.232E+02 -.558E+02 0.473E+02 -.235E+02 0.599E+02 -.408E+01 0.227E+00 -.414E+01 0.113E-02 -.529E-03 0.122E-02
0.326E+02 -.247E+02 0.330E+02 -.329E+02 0.294E+02 -.367E+02 0.285E+00 -.470E+01 0.371E+01 -.579E-03 0.872E-03 -.113E-02
0.405E+02 -.272E+02 0.345E+02 -.448E+02 0.277E+02 -.384E+02 0.438E+01 -.580E+00 0.391E+01 -.133E-02 0.169E-03 -.115E-02
-.562E+02 0.229E+01 0.156E+02 0.605E+02 -.367E+01 -.193E+02 -.433E+01 0.138E+01 0.370E+01 0.752E-03 -.119E-03 0.476E-03
-.711E+02 -.896E+01 -.119E+02 0.767E+02 0.916E+01 0.136E+02 -.561E+01 -.198E+00 -.167E+01 0.747E-03 -.362E-03 0.220E-03
0.452E+02 -.284E+02 -.234E+02 -.495E+02 0.300E+02 0.270E+02 0.432E+01 -.156E+01 -.358E+01 -.616E-03 -.221E-03 0.289E-03
0.752E+02 -.185E+01 0.962E+01 -.808E+02 0.146E+01 -.113E+02 0.560E+01 0.387E+00 0.167E+01 -.377E-03 0.503E-03 0.879E-03
-.519E+02 -.368E+02 0.301E+02 0.566E+02 0.404E+02 -.303E+02 -.468E+01 -.362E+01 0.237E+00 0.515E-03 -.259E-04 -.114E-03
0.483E+02 0.327E+02 -.609E+01 -.530E+02 -.363E+02 0.632E+01 0.468E+01 0.362E+01 -.206E+00 -.389E-03 -.435E-05 -.471E-03
0.655E+02 0.178E+02 0.127E+02 -.697E+02 -.200E+02 -.164E+02 0.416E+01 0.217E+01 0.376E+01 -.298E-03 0.442E-03 0.817E-04
0.654E+02 0.122E+02 -.873E+01 -.710E+02 -.125E+02 0.103E+02 0.557E+01 0.234E+00 -.156E+01 -.664E-03 0.483E-04 0.132E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.340E+02 0.533E+02 -.402E+01 -.168E+01 -.383E+01 0.417E-03 0.300E-03 -.723E-04
-.711E+02 -.835E+01 -.314E+02 0.768E+02 0.811E+01 0.301E+02 -.576E+01 0.231E+00 0.134E+01 0.301E-03 0.415E-03 0.312E-03
0.115E+02 -.698E+01 0.420E+02 -.108E+02 0.728E+01 -.479E+02 -.766E+00 -.291E+00 0.588E+01 -.517E-03 -.230E-03 -.523E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.385E+01 -.282E+01 0.332E+01 -.560E-03 -.348E-03 -.202E-03
-.176E+01 0.145E+02 -.592E+02 0.130E+01 -.143E+02 0.649E+02 0.466E+00 -.243E+00 -.568E+01 -.453E-03 -.205E-03 0.474E-03
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 -.537E-04 -.364E-03 0.475E-03
-.402E+02 -.251E+02 -.971E+01 0.449E+02 0.287E+02 0.980E+01 -.472E+01 -.360E+01 -.107E+00 -.707E-03 0.287E-03 -.151E-03
0.555E+02 0.318E+02 0.183E+02 -.604E+02 -.352E+02 -.184E+02 0.485E+01 0.339E+01 0.115E+00 0.503E-03 0.247E-03 -.420E-03
0.412E+02 0.310E+02 0.387E+02 -.445E+02 -.354E+02 -.411E+02 0.323E+01 0.445E+01 0.244E+01 0.870E-03 0.377E-03 -.156E-03
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.386E-01 0.831E+00 0.862E-03 0.381E-04 -.333E-03
-.456E+02 -.331E+02 -.476E+02 0.484E+02 0.373E+02 0.504E+02 -.280E+01 -.426E+01 -.279E+01 0.377E-03 0.793E-04 0.915E-04
-.680E+02 -.689E+01 -.522E+02 0.738E+02 0.622E+01 0.537E+02 -.576E+01 0.654E+00 -.155E+01 -.256E-03 0.183E-03 -.231E-03
0.649E+01 -.261E+02 -.575E+02 -.822E+01 0.278E+02 0.627E+02 0.173E+01 -.167E+01 -.519E+01 0.328E-04 0.417E-03 0.360E-03
0.733E+02 0.117E+02 0.624E-01 -.790E+02 -.125E+02 0.106E+01 0.573E+01 0.800E+00 -.111E+01 -.509E-03 0.901E-04 -.218E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.294E+02 -.704E+02 -.153E+01 -.248E+01 0.515E+01 0.437E-03 0.122E-03 -.484E-03
-.411E+02 -.186E+02 0.137E+02 0.469E+02 0.197E+02 -.147E+02 -.576E+01 -.111E+01 0.979E+00 0.761E-03 0.963E-05 -.274E-03
-.408E+02 0.218E+02 0.635E+02 0.431E+02 -.232E+02 -.687E+02 -.234E+01 0.138E+01 0.524E+01 0.384E-03 -.109E-04 0.196E-03
0.242E+02 -.180E+02 -.570E+02 -.266E+02 0.194E+02 0.623E+02 0.241E+01 -.140E+01 -.521E+01 -.300E-03 0.127E-03 -.345E-03
0.229E+02 0.498E+02 0.551E+02 -.229E+02 -.548E+02 -.581E+02 0.440E-01 0.503E+01 0.300E+01 -.761E-03 0.111E-02 0.110E-02
0.381E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.661E+02 0.352E+01 0.644E+00 0.464E+01 0.753E-04 0.603E-03 0.157E-02
-.334E-01 -.463E+02 -.372E+02 -.803E-01 0.514E+02 0.401E+02 0.114E+00 -.506E+01 -.295E+01 -.912E-03 -.119E-02 -.868E-03
-.277E+02 -.340E+02 -.469E+02 0.310E+02 0.345E+02 0.516E+02 -.334E+01 -.506E+00 -.478E+01 -.118E-02 -.130E-03 -.863E-03
0.378E+02 -.162E+02 -.447E+02 -.399E+02 0.175E+02 0.500E+02 0.209E+01 -.137E+01 -.534E+01 0.990E-03 -.559E-03 -.214E-03
0.440E+02 -.294E+02 -.180E+02 -.488E+02 0.325E+02 0.184E+02 0.484E+01 -.309E+01 -.437E+00 0.691E-03 -.157E-03 -.485E-04
-.143E+02 0.261E+02 0.249E+02 0.165E+02 -.276E+02 -.299E+02 -.221E+01 0.152E+01 0.507E+01 -.215E-03 0.300E-03 0.499E-03
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.494E+01 0.293E+01 0.475E+00 -.864E-03 0.345E-03 0.104E-02
0.561E+02 0.237E+01 0.317E+02 -.616E+02 -.421E+01 -.360E+02 0.557E+01 0.185E+01 0.430E+01 -.689E-03 -.466E-03 -.605E-03
0.935E+01 -.181E+02 0.177E+02 -.123E+02 0.199E+02 -.225E+02 0.291E+01 -.183E+01 0.486E+01 0.642E-03 -.593E-05 0.679E-03
-----------------------------------------------------------------------------------------------
0.825E+01 0.499E+01 0.603E+02 -.526E-12 0.657E-12 0.181E-12 -.828E+01 -.504E+01 -.602E+02 -.102E-01 0.218E-02 -.177E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60232 6.01891 11.88451 -0.013257 -0.010107 -0.006028
0.29772 6.71876 12.48351 0.007579 0.017334 0.005912
0.38308 7.99455 11.90635 0.024989 0.017207 0.021731
12.77415 8.11072 10.87511 -0.021834 0.006041 -0.026778
1.30565 8.93883 12.34463 0.003143 -0.009317 0.014164
2.11976 8.52489 13.39291 -0.004305 -0.023490 0.011887
2.04713 7.20709 0.48148 -0.024447 -0.033200 -0.004297
1.14011 6.25287 0.03217 0.005197 0.012895 0.006267
2.89811 7.17490 1.69891 0.018081 -0.016088 0.042545
3.01454 9.32136 0.76529 0.006970 0.028023 0.015441
3.65970 9.07441 3.13387 0.001879 0.003486 -0.022156
4.59345 10.09983 3.27642 -0.006582 -0.001942 0.009634
4.67756 10.81351 4.47427 0.000029 -0.010874 -0.032329
3.82263 10.48230 5.52285 -0.010865 0.011140 0.016734
2.89398 9.44175 5.38870 -0.001941 -0.006135 -0.024193
2.81278 8.73901 4.19909 -0.001158 0.014731 0.026101
4.46532 12.28854 7.04630 -0.021613 -0.005319 -0.014854
5.85335 12.39239 7.07922 0.005586 0.007472 -0.000696
6.43517 0.05108 7.62107 -0.015051 0.008941 0.009738
5.62616 1.05920 8.14972 0.027688 0.020784 0.017808
4.23353 0.96204 8.07287 -0.004521 -0.008878 0.001719
3.65877 13.31074 7.53541 0.021385 0.003075 -0.003157
7.18327 2.08650 9.84871 -0.000099 -0.033323 0.000095
7.29970 3.45696 10.42297 0.014559 -0.000672 0.010603
6.33770 4.27001 9.81560 0.003443 0.015359 0.006749
5.65200 3.47285 8.77433 -0.008551 -0.024594 -0.023283
6.13245 5.60046 10.17298 0.015293 -0.005624 0.001695
7.00674 6.08543 11.13904 -0.013766 -0.005710 -0.019997
7.98851 5.27970 11.72199 -0.005746 -0.025278 -0.016438
8.15912 3.93561 11.40746 -0.008413 -0.001752 -0.007518
8.84142 6.13323 12.57750 0.016405 0.014560 0.015253
7.19770 7.47925 11.62720 0.003805 0.001298 0.001630
9.26069 8.59248 12.57634 0.021021 -0.005595 0.007370
10.26574 8.50081 0.07911 -0.002034 0.016610 -0.020249
11.25640 9.47464 0.10975 -0.017925 -0.018845 0.004362
11.22620 10.56415 12.67381 -0.025880 0.005851 -0.021166
10.18940 10.66734 11.74545 0.000643 -0.022641 0.014230
9.20844 9.68124 11.69075 0.016987 0.004388 -0.003144
12.58035 11.97387 0.45583 -0.002118 0.004037 0.000767
0.44883 12.10695 0.83091 0.018524 -0.000708 0.012564
0.76794 12.50741 2.13444 -0.009264 0.004791 0.019970
13.20859 12.80926 3.02711 0.018472 0.001285 0.024764
11.87473 12.78197 2.59720 0.005245 0.001083 0.004229
11.55555 12.35102 1.32561 0.013816 -0.000073 0.012101
12.55726 12.33229 5.32426 0.000480 0.005114 -0.014161
12.61036 13.04822 6.60558 0.016683 0.015927 -0.015196
0.19338 0.49776 6.50520 0.019975 0.021156 0.014698
0.67588 0.54914 5.08016 0.011158 -0.000214 -0.023447
0.61269 1.19118 7.63883 -0.005010 0.006080 0.010405
13.31526 0.98974 8.78974 -0.000544 0.009489 0.016439
12.15261 0.22429 8.76711 -0.015294 -0.004780 -0.021063
11.78690 12.91086 7.71160 0.010389 0.001991 0.006838
11.45782 0.33260 10.06249 -0.008434 0.003800 0.008291
0.04554 1.51838 10.20601 0.030151 -0.034200 0.002884
11.92389 1.50406 12.22200 0.019004 -0.005317 -0.004600
10.57506 1.51887 12.62116 -0.008793 -0.003284 0.001484
10.21064 1.93205 0.41998 0.000994 0.000458 -0.008976
11.18204 2.39845 1.30709 -0.018046 0.005725 0.006858
12.52687 2.36489 0.93168 0.004769 -0.004707 -0.014778
12.89901 1.92646 13.14606 -0.009355 -0.007096 0.001525
9.78841 3.39251 3.07189 -0.003833 -0.003146 0.006449
8.83842 4.03586 2.27166 -0.025750 0.016097 0.004843
7.77188 4.71922 2.86475 0.014158 -0.002621 0.004298
7.64361 4.76544 4.25198 -0.004718 0.008380 -0.010639
8.58892 4.10401 5.04918 0.022730 -0.004887 -0.008885
9.64978 3.41753 4.46863 -0.018661 0.013944 -0.011115
5.40875 5.39308 5.42146 0.010466 0.016068 0.005741
5.13461 6.53508 6.37193 -0.003829 -0.000008 0.008858
6.24513 7.38736 6.36292 0.009726 0.028873 0.015160
7.18792 6.89780 5.33276 0.005578 0.004406 -0.005667
6.39184 8.46811 7.23172 0.001227 -0.005504 -0.000106
5.32377 8.67909 8.09298 -0.001989 -0.006705 -0.011992
4.16867 7.89601 8.05232 -0.020410 -0.025537 -0.015285
4.04278 6.79187 7.20344 0.001188 0.005657 -0.001913
3.16653 8.52252 8.96345 -0.000211 -0.001135 -0.003698
5.12609 9.77903 9.06996 -0.019318 -0.007322 -0.008541
3.06397 10.81448 10.04289 0.023711 -0.011520 -0.010941
1.69993 10.97019 9.77318 0.001857 -0.014114 -0.013922
1.03013 12.13822 10.12748 0.010782 -0.011572 -0.000700
1.73332 13.21747 10.67009 -0.023556 -0.011235 -0.014776
3.06300 13.02109 11.05605 0.018010 -0.016589 -0.000535
3.72099 11.82437 10.76909 0.003536 -0.012411 -0.007015
1.49218 3.67081 10.06659 0.002404 -0.010999 -0.011912
0.09240 3.09161 10.21726 0.015241 -0.007246 -0.035666
12.56746 3.61640 9.23030 -0.011638 -0.009725 0.009186
12.96693 4.32707 8.15162 0.015331 0.006280 -0.022770
0.90536 4.55263 7.87353 -0.002310 -0.005751 -0.006052
1.86095 4.21013 8.76722 0.006578 0.004414 -0.005511
11.07849 5.88886 7.94516 0.008852 -0.005381 -0.018049
10.87256 7.01381 7.03112 -0.011400 -0.000378 0.018015
11.51568 6.72840 5.81775 0.005233 -0.023452 0.041025
12.30212 5.48377 6.00415 -0.011762 0.012282 -0.005433
11.39098 7.55294 4.70432 0.005231 0.000720 -0.004009
10.63333 8.69827 4.92373 0.010291 0.003085 -0.011439
10.11315 9.03052 6.17650 -0.006599 0.029929 -0.039836
10.18964 8.19524 7.27653 0.006210 0.000933 0.016280
9.33704 10.27814 6.05308 0.007080 -0.007810 0.013825
10.09931 9.68016 3.94685 0.007225 0.000953 0.007565
8.61704 11.70780 4.17435 0.010497 0.012383 0.020329
7.82206 11.59353 3.03101 0.006743 -0.020760 -0.008462
7.02639 12.66288 2.62323 -0.013796 0.013950 -0.013267
7.03009 0.37754 3.33903 -0.000052 -0.006792 -0.009896
7.86951 0.50440 4.45027 -0.007477 0.034247 0.008327
8.66420 12.91657 4.88094 0.019713 -0.014619 0.006411
5.58276 1.73447 1.94802 0.000800 -0.004172 -0.015541
4.39444 2.46198 2.05406 0.001828 0.002228 0.011832
3.75245 2.87085 0.88894 -0.009085 0.007453 -0.023575
4.27741 2.58330 13.10380 -0.005210 -0.000769 0.014565
5.46185 1.85117 13.02295 -0.016781 0.008931 -0.019776
6.13446 1.41663 0.70479 0.003664 -0.003088 0.010340
12.06222 6.91335 10.96876 -0.006274 -0.011709 -0.001647
3.39715 8.49489 1.85929 -0.008860 0.016535 0.004785
6.18721 2.17193 8.83928 -0.011182 0.002803 0.001491
8.40137 7.47018 12.37911 0.007370 0.031062 -0.009017
13.38978 13.02827 4.42710 -0.023014 -0.009138 0.004379
12.28140 1.07901 10.90638 0.010375 0.006416 0.002085
6.71991 5.64598 4.91159 0.006874 -0.010050 0.000721
3.76815 9.68923 9.50390 -0.016437 0.001843 -0.006058
12.04579 5.05328 7.34860 -0.010299 -0.013579 0.019766
9.31147 10.59118 4.69134 0.015652 -0.013779 0.001284
3.78342 11.11340 6.74272 0.009677 0.029191 -0.002909
12.17658 4.89603 12.12761 0.037282 0.064241 -0.008272
12.52984 9.01760 10.09042 0.013307 -0.055988 0.044479
3.10048 6.24163 2.46173 -0.011775 0.060481 -0.022452
3.32163 10.49557 0.62764 -0.017980 -0.056675 -0.004940
12.25578 11.51034 12.67094 -0.026209 -0.023146 -0.013491
7.76706 1.07095 10.18726 -0.020858 0.048397 0.004185
4.79484 3.84763 7.98506 0.029259 -0.001526 0.034747
9.76178 5.77517 13.29536 -0.023776 -0.014390 -0.026112
6.48342 8.44947 11.42128 0.021156 -0.035333 -0.005489
10.93451 2.77543 2.62055 -0.010921 0.004890 0.005243
11.94748 11.29919 5.08162 0.002379 0.012520 0.023429
1.50545 1.28545 4.57819 -0.003794 -0.009091 0.003123
10.34832 13.34077 10.34618 -0.015829 0.008369 0.005555
2.25340 3.74648 11.03747 -0.002058 -0.002525 -0.000670
1.23321 1.03453 10.84209 -0.023929 0.023857 0.000395
4.71022 4.44477 5.13092 -0.019395 0.003343 0.005618
8.18329 7.45588 4.89184 -0.004129 0.005241 0.008768
2.02741 8.12274 9.17444 -0.008264 -0.001466 0.002774
5.93754 10.61825 9.41283 0.028080 0.010036 -0.006912
6.20171 1.44770 3.14995 -0.011826 0.029101 0.011855
10.52532 5.68482 9.02420 0.008169 -0.021230 0.023239
13.05340 4.92087 5.22753 0.005665 -0.007250 -0.020830
8.78159 10.89595 6.95817 -0.007009 0.000906 0.016006
10.24030 9.69563 2.73923 -0.010662 0.023776 -0.034937
1.34851 9.94745 11.94006 -0.015388 -0.001690 -0.011670
1.04306 5.26457 0.48302 0.019370 0.014735 0.014678
5.23025 10.36951 2.43701 0.007033 0.004122 -0.006300
5.38514 11.63457 4.57103 0.014546 0.002436 -0.013137
2.21515 9.22455 6.21326 -0.012215 0.000413 0.012646
2.07266 7.94774 4.08135 -0.008329 0.005361 0.019133
6.49616 11.58671 6.73154 0.011998 0.010317 0.002480
7.51846 0.10717 7.70711 0.021879 0.000260 0.010202
3.60958 1.74396 8.49926 -0.008783 -0.003200 0.001620
2.58147 13.16867 7.52816 -0.011536 0.004029 0.002603
5.36889 6.21864 9.70384 0.000618 0.005077 -0.004515
8.93891 3.32844 11.86704 0.001189 -0.005101 0.003896
10.28903 7.69164 0.80053 -0.002399 -0.007288 0.003541
12.03240 9.43173 0.87288 -0.013280 -0.012412 -0.000572
10.14422 11.51659 11.06687 0.005462 0.000135 -0.004985
8.40453 9.76961 10.96010 0.024196 0.006817 -0.000216
1.24613 11.84757 0.13453 0.004038 -0.002044 0.002406
1.80991 12.54212 2.45338 0.010680 -0.001977 -0.003707
11.07771 13.07497 3.27960 -0.009316 0.003921 0.000373
10.51660 12.28048 1.00877 -0.016580 -0.000078 -0.002583
1.47615 1.85446 7.61083 0.000103 -0.009017 -0.026296
10.92448 12.24284 7.73992 -0.010792 -0.000689 0.023282
9.80903 1.14557 11.94408 -0.013444 -0.005590 0.002866
9.16318 1.89330 0.71607 -0.015444 -0.001283 -0.000297
13.28547 2.68519 1.64797 0.001511 -0.005285 -0.008319
0.48630 1.88915 12.89118 0.004458 -0.004831 -0.000743
8.96964 4.07131 1.19316 -0.018883 0.004227 0.010665
7.05470 5.25240 2.23957 -0.010887 0.008290 -0.007553
8.49987 4.15384 6.13693 0.008087 -0.006906 -0.000922
10.39930 2.91405 5.08097 0.002390 0.000377 0.004325
7.26562 9.11945 7.24218 0.005217 -0.008592 -0.012813
3.14812 6.17341 7.18388 -0.010932 0.012762 0.010396
1.12524 10.16954 9.31506 -0.008287 -0.001890 -0.004896
13.43168 12.16075 9.96750 -0.008559 -0.001359 -0.001872
3.59057 0.35340 11.53900 0.001944 -0.020171 -0.007815
4.76051 11.70789 11.06180 0.014346 -0.015214 -0.002797
13.22989 3.39219 11.22469 -0.002632 -0.013990 0.041173
11.50965 3.44968 9.43154 0.020387 -0.002590 0.008464
1.17907 5.02954 6.93170 -0.009289 -0.006685 0.004635
2.91361 4.42633 8.58933 -0.003190 -0.004995 -0.005351
11.82582 7.29988 3.73705 -0.014450 0.020932 -0.016969
9.73848 8.44364 8.23764 0.009250 -0.023127 0.004881
7.80211 10.65468 2.47742 -0.004052 0.011997 0.007833
6.37166 12.54585 1.76137 -0.012229 0.016576 -0.001001
7.85412 1.44074 5.00485 -0.000186 -0.004802 -0.008608
9.29500 13.01251 5.76217 0.008216 -0.017551 0.000535
4.00665 2.71065 3.04330 0.008491 -0.000629 -0.006271
2.83241 3.45205 0.96702 0.000181 0.007828 -0.007931
5.88005 1.57238 12.05537 -0.008261 0.002839 0.001073
7.07108 0.86595 0.62701 -0.005409 0.006094 0.006155
11.27786 6.65946 10.35851 0.023363 0.007453 0.013612
3.75847 2.90776 12.20443 -0.011969 -0.000484 -0.008626
-----------------------------------------------------------------------------------
total drift: -0.041400 -0.047078 0.029254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4856361056 eV
energy without entropy= -1428.5337277118 energy(sigma->0) = -1428.50166664
d Force = 0.2310115E-02[-0.795E-03, 0.542E-02] d Energy = 0.2286891E-02 0.232E-04
d Force = 0.1717645E+01[ 0.170E+01, 0.173E+01] d Ewald = 0.1717641E+01 0.426E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002287 1 .order -0.002310 -0.005415 0.000795
(g-gl).g = 0.158E-01 g.g = 0.159E-01 gl.gl = 0.131E-01
g(Force) = 0.159E-01 g(Stress)= 0.000E+00 ortho = 0.127E-03
gamma = 1.20119
trial = 0.33814
opt step = 0.29484 (harmonic = 0.29484) maximal distance =0.00230102
next E = -1428.485710 (d E = -0.00236)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4111126E-04 (-0.9938512E-03)
number of electron 692.0000029 magnetization
augmentation part 29.5028673 magnetization
free energy = -0.142848567526E+04 energy without entropy= -0.142853383412E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1652274E-04 (-0.2660270E-04)
number of electron 692.0000029 magnetization
augmentation part 29.5028193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
0.9322
free energy = -0.142848569178E+04 energy without entropy= -0.142853380876E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.2988985E-05 (-0.1140720E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5028193 magnetization
free energy = -0.142848568880E+04 energy without entropy= -0.142853381120E+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 -57.1331 2 -55.2190 3 -55.2382 4 -57.1533 5 -55.0774
6 -55.2856 7 -55.3026 8 -55.1850 9 -57.2246 10 -57.2458
11 -55.3440 12 -54.4254 13 -54.3066 14 -55.8575 15 -54.3608
16 -54.4755 17 -55.6725 18 -54.2509 19 -54.3497 20 -55.3992
21 -54.4021 22 -54.2408 23 -57.4119 24 -55.5249 25 -55.5224
26 -57.4589 27 -55.4218 28 -55.5298 29 -55.4934 30 -55.3396
31 -57.3845 32 -57.4380 33 -55.3046 34 -54.1079 35 -54.0575
36 -55.4140 37 -53.8620 38 -54.1272 39 -55.5575 40 -54.1239
41 -54.2930 42 -55.2421 43 -54.2533 44 -54.1106 45 -57.2958
46 -55.3237 47 -55.4032 48 -57.2860 49 -55.2697 50 -55.4728
51 -55.2448 52 -55.1904 53 -56.9319 54 -57.4816 55 -55.3611
56 -54.1932 57 -54.2799 58 -55.6870 59 -54.1670 60 -54.2630
61 -55.9689 62 -54.3718 63 -54.5514 64 -55.3981 65 -54.6578
66 -54.5009 67 -57.2096 68 -55.3841 69 -55.3850 70 -57.2712
71 -55.2243 72 -55.3283 73 -55.3746 74 -55.3046 75 -57.3132
76 -57.1625 77 -55.3014 78 -54.1588 79 -54.2091 80 -55.7372
81 -54.1249 82 -54.1800 83 -56.4351 84 -55.0061 85 -55.0029
86 -56.0177 87 -55.1688 88 -54.6054 89 -57.8501 90 -55.5787
91 -55.5839 92 -57.6951 93 -55.3928 94 -55.4207 95 -55.4005
96 -55.3827 97 -57.3295 98 -57.2733 99 -55.4320 100 -54.5286
101 -54.4187 102 -55.8499 103 -54.2992 104 -54.5059 105 -55.4530
106 -53.7800 107 -53.8411 108 -53.6429 109 -53.9724 110 -54.0373
111 -70.2528 112 -70.5955 113 -70.8893 114 -70.8503 115 -70.6685
116 -70.5481 117 -70.5821 118 -70.6781 119 -71.1687 120 -70.7857
121 -77.2447 122 -75.8245 123 -75.7955 124 -75.9234 125 -75.9807
126 -76.8402 127 -76.0799 128 -76.1775 129 -76.1234 130 -76.1396
131 -77.2814 132 -76.0738 133 -75.9198 134 -75.5142 135 -75.7422
136 -77.1738 137 -75.8376 138 -76.0027 139 -75.9975 140 -75.8666
141 -77.1301 142 -76.6790 143 -76.4207 144 -76.0477 145 -75.9690
146 -37.9362 147 -38.0848 148 -37.6062 149 -37.6206 150 -37.7389
151 -37.7500 152 -37.4688 153 -37.4967 154 -37.7342 155 -37.6371
156 -38.3901 157 -38.1954 158 -37.2639 159 -37.3925 160 -36.9330
161 -37.2572 162 -37.3143 163 -37.4048 164 -37.5602 165 -37.4235
166 -38.2659 167 -38.1009 168 -37.2344 169 -37.7040 170 -37.3938
171 -37.4183 172 -37.6012 173 -37.7082 174 -38.0168 175 -37.8505
176 -38.1564 177 -38.2462 178 -37.2538 179 -37.6622 180 -37.3576
181 -37.1880 182 -37.8613 183 -38.0898 184 -38.1672 185 -37.7300
186 -38.3168 187 -38.3510 188 -37.6896 189 -37.7367 190 -37.5838
191 -37.8017 192 -36.8752 193 -37.0321 194 -37.3303 195 -37.5679
196 -39.8282 197 -36.8056
E-fermi : -0.3746 XC(G=0): -7.3714 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9724 2.00000
2 -22.6482 2.00000
3 -22.6207 2.00000
4 -22.5994 2.00000
5 -22.5858 2.00000
6 -22.5723 2.00000
7 -22.5507 2.00000
8 -22.5199 2.00000
9 -22.4432 2.00000
10 -22.4188 2.00000
11 -22.3790 2.00000
12 -22.3646 2.00000
13 -22.3296 2.00000
14 -22.2545 2.00000
15 -22.1953 2.00000
16 -22.0809 2.00000
17 -22.0632 2.00000
18 -21.9606 2.00000
19 -21.9068 2.00000
20 -21.8656 2.00000
21 -21.8641 2.00000
22 -21.8439 2.00000
23 -21.7789 2.00000
24 -21.7125 2.00000
25 -21.4777 2.00000
26 -20.2684 2.00000
27 -19.9123 2.00000
28 -19.8692 2.00000
29 -19.8536 2.00000
30 -19.7440 2.00000
31 -19.7049 2.00000
32 -19.6938 2.00000
33 -19.6660 2.00000
34 -19.6198 2.00000
35 -19.3530 2.00000
36 -18.1557 2.00000
37 -18.0699 2.00000
38 -17.9436 2.00000
39 -17.9031 2.00000
40 -17.7200 2.00000
41 -17.2708 2.00000
42 -17.1069 2.00000
43 -17.0898 2.00000
44 -16.9605 2.00000
45 -16.8776 2.00000
46 -16.8189 2.00000
47 -16.7423 2.00000
48 -16.6650 2.00000
49 -16.5644 2.00000
50 -16.3920 2.00000
51 -16.0047 2.00000
52 -15.9277 2.00000
53 -15.8347 2.00000
54 -15.7277 2.00000
55 -15.5957 2.00000
56 -15.3389 2.00000
57 -15.2680 2.00000
58 -15.2196 2.00000
59 -15.0375 2.00000
60 -14.9780 2.00000
61 -14.9623 2.00000
62 -14.7629 2.00000
63 -14.7333 2.00000
64 -14.6970 2.00000
65 -14.3964 2.00000
66 -14.3278 2.00000
67 -14.2633 2.00000
68 -14.1970 2.00000
69 -14.1747 2.00000
70 -14.1515 2.00000
71 -14.0630 2.00000
72 -14.0046 2.00000
73 -13.9617 2.00000
74 -13.9484 2.00000
75 -13.8989 2.00000
76 -13.8379 2.00000
77 -13.6932 2.00000
78 -13.6338 2.00000
79 -13.4705 2.00000
80 -13.3650 2.00000
81 -13.0189 2.00000
82 -12.8945 2.00000
83 -12.8715 2.00000
84 -12.7565 2.00000
85 -12.6356 2.00000
86 -12.5392 2.00000
87 -12.5194 2.00000
88 -12.4817 2.00000
89 -12.4253 2.00000
90 -12.2645 2.00000
91 -12.1544 2.00000
92 -11.9860 2.00000
93 -11.9354 2.00000
94 -11.7148 2.00000
95 -11.6719 2.00000
96 -11.5919 2.00000
97 -11.4460 2.00000
98 -11.4253 2.00000
99 -11.3076 2.00000
100 -11.1798 2.00000
101 -11.1431 2.00000
102 -11.0478 2.00000
103 -11.0211 2.00000
104 -10.9715 2.00000
105 -10.9516 2.00000
106 -10.8740 2.00000
107 -10.8110 2.00000
108 -10.6688 2.00000
109 -10.6263 2.00000
110 -10.5475 2.00000
111 -10.5262 2.00000
112 -10.5046 2.00000
113 -10.3964 2.00000
114 -10.3518 2.00000
115 -10.3114 2.00000
116 -10.2509 2.00000
117 -10.2413 2.00000
118 -10.1763 2.00000
119 -10.1630 2.00000
120 -10.0757 2.00000
121 -10.0364 2.00000
122 -9.9802 2.00000
123 -9.8966 2.00000
124 -9.7788 2.00000
125 -9.6866 2.00000
126 -9.5520 2.00000
127 -9.4515 2.00000
128 -9.3952 2.00000
129 -9.3066 2.00000
130 -9.1931 2.00000
131 -9.1516 2.00000
132 -9.0935 2.00000
133 -9.0753 2.00000
134 -9.0203 2.00000
135 -8.9246 2.00000
136 -8.8408 2.00000
137 -8.7926 2.00000
138 -8.7788 2.00000
139 -8.7589 2.00000
140 -8.6856 2.00000
141 -8.6701 2.00000
142 -8.4404 2.00000
143 -8.3781 2.00000
144 -8.3237 2.00000
145 -8.2594 2.00000
146 -8.1218 2.00000
147 -8.0845 2.00000
148 -8.0549 2.00000
149 -7.9952 2.00000
150 -7.8790 2.00000
151 -7.8409 2.00000
152 -7.8163 2.00000
153 -7.7727 2.00000
154 -7.7558 2.00000
155 -7.6840 2.00000
156 -7.6427 2.00000
157 -7.5975 2.00000
158 -7.5493 2.00000
159 -7.5050 2.00000
160 -7.3968 2.00000
161 -7.3700 2.00000
162 -7.3194 2.00000
163 -7.2768 2.00000
164 -7.1933 2.00000
165 -7.1740 2.00000
166 -7.1374 2.00000
167 -7.1158 2.00000
168 -7.1049 2.00000
169 -7.0922 2.00000
170 -7.0801 2.00000
171 -7.0301 2.00000
172 -7.0068 2.00000
173 -6.9973 2.00000
174 -6.9751 2.00000
175 -6.9373 2.00000
176 -6.9109 2.00000
177 -6.8868 2.00000
178 -6.8647 2.00000
179 -6.8287 2.00000
180 -6.7950 2.00000
181 -6.7885 2.00000
182 -6.7713 2.00000
183 -6.7214 2.00000
184 -6.7149 2.00000
185 -6.6691 2.00000
186 -6.6648 2.00000
187 -6.6366 2.00000
188 -6.6174 2.00000
189 -6.5661 2.00000
190 -6.5500 2.00000
191 -6.5027 2.00000
192 -6.4560 2.00000
193 -6.4354 2.00000
194 -6.4171 2.00000
195 -6.3749 2.00000
196 -6.3574 2.00000
197 -6.3532 2.00000
198 -6.3331 2.00000
199 -6.3134 2.00000
200 -6.2672 2.00000
201 -6.2482 2.00000
202 -6.2038 2.00000
203 -6.1715 2.00000
204 -6.1567 2.00000
205 -6.1236 2.00000
206 -6.1015 2.00000
207 -6.0844 2.00000
208 -6.0734 2.00000
209 -6.0269 2.00000
210 -5.9995 2.00000
211 -5.9817 2.00000
212 -5.9709 2.00000
213 -5.9263 2.00000
214 -5.9168 2.00000
215 -5.8923 2.00000
216 -5.8842 2.00000
217 -5.8674 2.00000
218 -5.8445 2.00000
219 -5.8274 2.00000
220 -5.8015 2.00000
221 -5.7768 2.00000
222 -5.7479 2.00000
223 -5.7283 2.00000
224 -5.6884 2.00000
225 -5.6691 2.00000
226 -5.6589 2.00000
227 -5.6145 2.00000
228 -5.5946 2.00000
229 -5.5521 2.00000
230 -5.5270 2.00000
231 -5.5077 2.00000
232 -5.4957 2.00000
233 -5.4937 2.00000
234 -5.4363 2.00000
235 -5.4247 2.00000
236 -5.3769 2.00000
237 -5.3538 2.00000
238 -5.3319 2.00000
239 -5.3020 2.00000
240 -5.2823 2.00000
241 -5.2583 2.00000
242 -5.2280 2.00000
243 -5.2153 2.00000
244 -5.1853 2.00000
245 -5.1653 2.00000
246 -5.1530 2.00000
247 -5.0929 2.00000
248 -5.0812 2.00000
249 -5.0667 2.00000
250 -5.0574 2.00000
251 -5.0305 2.00000
252 -4.9866 2.00000
253 -4.9551 2.00000
254 -4.9400 2.00000
255 -4.9103 2.00000
256 -4.8927 2.00000
257 -4.8278 2.00000
258 -4.8174 2.00000
259 -4.7897 2.00000
260 -4.7579 2.00000
261 -4.7455 2.00000
262 -4.7096 2.00000
263 -4.6683 2.00000
264 -4.6167 2.00000
265 -4.6017 2.00000
266 -4.5349 2.00000
267 -4.4622 2.00000
268 -4.3733 2.00000
269 -4.3265 2.00000
270 -4.2909 2.00000
271 -4.2662 2.00000
272 -4.1254 2.00000
273 -4.1194 2.00000
274 -4.0869 2.00000
275 -4.0583 2.00000
276 -3.9710 2.00000
277 -3.9661 2.00000
278 -3.8407 2.00000
279 -3.7877 2.00000
280 -3.6848 2.00000
281 -3.5760 2.00000
282 -3.5360 2.00000
283 -3.4300 2.00000
284 -3.4144 2.00000
285 -3.4025 2.00000
286 -3.3869 2.00000
287 -3.2544 2.00000
288 -3.1120 2.00000
289 -3.0406 2.00000
290 -2.9652 2.00000
291 -2.9154 2.00000
292 -2.8808 2.00000
293 -2.8464 2.00000
294 -2.8440 2.00000
295 -2.8255 2.00000
296 -2.7897 2.00000
297 -2.7585 2.00000
298 -2.7301 2.00000
299 -2.7192 2.00000
300 -2.6553 2.00000
301 -2.6098 2.00000
302 -2.6056 2.00000
303 -2.5764 2.00000
304 -2.5390 2.00000
305 -2.4914 2.00000
306 -2.4704 2.00000
307 -2.4501 2.00000
308 -2.3693 2.00000
309 -2.3558 2.00000
310 -2.3490 2.00000
311 -2.3306 2.00000
312 -2.2988 2.00000
313 -2.2762 2.00000
314 -2.2678 2.00000
315 -2.2134 2.00000
316 -2.1982 2.00000
317 -2.1656 2.00000
318 -2.0525 2.00000
319 -1.9672 2.00000
320 -1.9171 2.00000
321 -1.8749 2.00000
322 -1.8386 2.00000
323 -1.8272 2.00000
324 -1.7916 2.00000
325 -1.7820 2.00000
326 -1.7688 2.00000
327 -1.7524 2.00000
328 -1.7217 2.00000
329 -1.6618 2.00000
330 -1.6229 2.00000
331 -1.6166 2.00000
332 -1.5373 2.00000
333 -1.5263 2.00000
334 -1.4829 2.00000
335 -1.4768 2.00000
336 -1.4478 2.00000
337 -1.4276 2.00000
338 -1.3899 2.00000
339 -1.3773 2.00000
340 -1.2964 2.00000
341 -1.1848 2.00000
342 -0.8801 2.00205
343 -0.7053 2.04124
344 -0.6298 2.07016
345 -0.5316 1.97227
346 -0.5131 1.91427
347 0.5105 -0.00000
348 0.6107 -0.00000
349 0.8105 -0.00000
350 0.8682 -0.00000
351 1.0482 -0.00000
352 1.1783 -0.00000
353 1.6301 -0.00000
354 1.6422 -0.00000
355 1.7929 -0.00000
356 1.8171 -0.00000
357 1.8702 -0.00000
358 1.9329 -0.00000
359 1.9487 -0.00000
360 2.1374 -0.00000
361 2.1971 -0.00000
362 2.7071 -0.00000
363 2.9419 -0.00000
364 3.0385 -0.00000
365 3.0492 -0.00000
366 3.0994 -0.00000
367 3.1909 -0.00000
368 3.2115 -0.00000
369 3.2488 -0.00000
370 3.3316 -0.00000
371 3.3453 -0.00000
372 3.3826 -0.00000
373 3.4093 -0.00000
374 3.4986 -0.00000
375 3.5710 -0.00000
376 3.5744 -0.00000
377 3.6127 -0.00000
378 3.6363 -0.00000
379 3.7141 -0.00000
380 3.8030 -0.00000
381 3.8406 -0.00000
382 4.0159 -0.00000
383 4.1016 -0.00000
384 4.2003 -0.00000
385 4.4293 -0.00000
386 4.5923 -0.00000
387 4.6205 -0.00000
388 4.6503 -0.00000
389 4.6744 -0.00000
390 4.6933 -0.00000
391 4.7486 -0.00000
392 4.7770 -0.00000
393 4.8188 -0.00000
394 4.8467 -0.00000
395 4.8921 -0.00000
396 4.9660 0.00000
397 4.9820 0.00000
398 5.0081 0.00000
399 5.0286 0.00000
400 5.0538 0.00000
401 5.0728 0.00000
402 5.1216 0.00000
403 5.1325 0.00000
404 5.1631 0.00000
405 5.2447 0.00000
406 5.2772 0.00000
407 5.4034 0.00000
408 5.4518 0.00000
409 5.4997 0.00000
410 5.5625 0.00000
411 5.6376 0.00000
412 5.7001 0.00000
413 5.7370 0.00000
414 5.8320 0.00000
415 5.9069 0.00000
416 5.9799 0.00000
417 6.0183 0.00000
418 6.1157 0.00000
419 6.1825 0.00000
420 6.2057 0.00000
421 6.2493 0.00000
422 6.3065 0.00000
423 6.3587 0.00000
424 6.3909 0.00000
425 6.4018 0.00000
426 6.4617 0.00000
427 6.5460 0.00000
428 6.5924 0.00000
429 6.6272 0.00000
430 6.7024 0.00000
431 6.7301 0.00000
432 6.7478 0.00000
433 6.7641 0.00000
434 6.8134 0.00000
435 6.8224 0.00000
436 6.8795 0.00000
437 6.9168 0.00000
438 6.9486 0.00000
439 6.9698 0.00000
440 7.0172 0.00000
441 7.0339 0.00000
442 7.0611 0.00000
443 7.1097 0.00000
444 7.1627 0.00000
445 7.1704 0.00000
446 7.2050 0.00000
447 7.2270 0.00000
448 7.2577 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.933 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.400 -0.004
-0.003 -0.004 -0.003 0.002 -4.289 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.612 0.012 -0.004
0.007 0.009 -0.008 8.400 -0.004 0.012 -18.580 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.571
total augmentation occupancy for first ion, spin component: 1
9.100 -4.343 -0.449 -0.031 -0.314 -0.105 -0.003 -0.070
-4.343 2.225 0.284 0.052 0.240 0.067 0.003 0.046
-0.449 0.284 1.883 -0.198 0.247 0.203 -0.039 0.035
-0.031 0.052 -0.198 1.396 0.207 -0.039 0.118 0.027
-0.314 0.240 0.247 0.207 1.527 0.035 0.027 0.130
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 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 900.29908 900.29908 900.29908
Ewald -3822.28675 75.04940 -2991.75440 -215.03019 2267.43967 1109.42548
Hartree 5987.63738 9645.99303 6508.55428 -330.71640 1150.02722 201.11405
E(xc) -2772.40635 -2774.27356 -2772.05564 0.97219 5.88965 4.87653
Local -10800.18315-18448.02169-12210.17401 572.02693 -3344.33198 -1231.35236
n-local -1259.90414 -1258.48848 -1257.65550 -7.97749 0.28573 -5.18268
augment 137.08202 139.34776 140.83792 -0.37313 2.23992 0.26130
Kinetic 11610.06710 11702.69156 11661.87036 -18.00750 -86.02077 -74.84334
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6948097 -17.4028958 -20.0779062 0.8944138 -4.4705565 4.2989870
in kB -12.9089465 -11.4067135 -13.1600468 0.5862428 -2.9302225 2.8177674
external PRESSURE = -12.4919022 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.135E+02 -.766E+02 0.527E+02 0.146E+02 0.788E+02 -.354E+01 -.113E+01 -.227E+01 0.578E-03 -.374E-03 0.966E-03
-.556E+02 0.704E+02 -.958E+02 0.562E+02 -.711E+02 0.964E+02 -.522E+00 0.666E+00 -.581E+00 -.441E-03 -.717E-03 0.515E-03
-.516E+02 -.251E+02 -.192E+02 0.522E+02 0.261E+02 0.190E+02 -.595E+00 -.103E+01 0.214E+00 -.736E-03 0.151E-02 -.837E-03
-.288E+02 -.313E+01 -.373E+01 0.324E+02 0.398E+01 0.635E+01 -.356E+01 -.857E+00 -.264E+01 0.385E-03 0.501E-03 0.401E-03
-.538E+02 -.753E+02 -.545E+01 0.539E+02 0.787E+02 0.378E+01 -.141E+00 -.339E+01 0.168E+01 0.109E-04 0.263E-02 -.821E-03
-.592E+02 -.810E+01 0.155E+01 0.586E+02 0.858E+01 -.270E+01 0.536E+00 -.503E+00 0.115E+01 0.595E-03 0.170E-02 0.117E-03
-.394E+02 0.109E+03 -.435E+02 0.390E+02 -.110E+03 0.432E+02 0.443E+00 0.105E+01 0.280E+00 0.605E-03 -.554E-03 0.179E-02
-.360E+02 0.148E+03 -.125E+03 0.358E+02 -.151E+03 0.126E+03 0.237E+00 0.293E+01 -.119E+01 -.262E-03 -.193E-02 0.157E-02
-.931E+01 0.688E+02 0.263E+02 0.680E+01 -.696E+02 -.298E+02 0.253E+01 0.789E+00 0.347E+01 -.418E-03 0.994E-03 0.594E-03
-.440E+02 0.232E+02 0.220E+02 0.412E+02 -.251E+02 -.249E+02 0.288E+01 0.195E+01 0.288E+01 -.705E-03 0.788E-03 -.584E-03
-.331E+02 0.232E+02 0.893E+01 0.344E+02 -.207E+02 -.341E+01 -.130E+01 -.252E+01 -.554E+01 0.556E-04 0.785E-03 0.167E-02
-.966E+02 -.435E+02 0.116E+03 0.981E+02 0.442E+02 -.118E+03 -.152E+01 -.700E+00 0.129E+01 -.721E-03 -.584E-03 -.257E-03
-.606E+02 -.901E+02 0.923E+02 0.625E+02 0.915E+02 -.929E+02 -.195E+01 -.146E+01 0.599E+00 -.116E-02 -.190E-03 0.973E-03
0.363E+02 -.362E+01 0.101E+03 -.365E+02 0.382E+00 -.107E+03 0.954E-01 0.325E+01 0.673E+01 -.821E-03 -.214E-03 -.814E-03
0.147E+03 0.606E+02 -.485E+01 -.148E+03 -.612E+02 0.589E+01 0.135E+01 0.619E+00 -.106E+01 -.491E-03 0.600E-03 0.652E-03
0.129E+03 0.996E+02 0.463E+01 -.130E+03 -.100E+03 -.460E+01 0.147E+01 0.901E+00 -.110E-01 -.982E-04 0.330E-03 0.246E-03
-.127E+02 -.718E+02 0.710E+02 0.163E+02 0.784E+02 -.693E+02 -.362E+01 -.654E+01 -.173E+01 -.525E-03 0.282E-03 -.215E-03
-.103E+03 0.937E+01 0.626E+02 0.105E+03 -.110E+02 -.629E+02 -.196E+01 0.161E+01 0.275E+00 -.118E-02 0.803E-04 0.827E-04
-.140E+03 -.173E+02 0.233E+02 0.142E+03 0.169E+02 -.237E+02 -.225E+01 0.416E+00 0.333E+00 -.330E-04 0.346E-04 0.741E-03
-.265E+02 -.308E+01 0.364E+02 0.240E+02 -.225E+01 -.395E+02 0.253E+01 0.535E+01 0.315E+01 -.444E-03 -.125E-02 -.146E-03
0.622E+02 -.838E+02 0.130E+02 -.637E+02 0.847E+02 -.123E+02 0.144E+01 -.831E+00 -.722E+00 0.357E-03 -.828E-03 -.342E-04
0.915E+02 -.599E+02 0.641E+02 -.935E+02 0.600E+02 -.642E+02 0.201E+01 -.582E-01 0.490E-01 -.235E-03 -.102E-02 -.358E-03
-.338E+02 -.169E+02 -.258E+02 0.347E+02 0.204E+02 0.281E+02 -.916E+00 -.353E+01 -.233E+01 0.253E-03 0.414E-03 0.550E-05
-.428E+02 0.294E+02 -.465E+02 0.437E+02 -.293E+02 0.475E+02 -.950E+00 -.420E-01 -.917E+00 0.588E-03 -.520E-03 -.442E-03
0.352E+02 -.466E+02 -.110E+02 -.356E+02 0.477E+02 0.113E+02 0.474E+00 -.110E+01 -.344E+00 -.173E-03 0.554E-04 -.977E-03
-.295E+02 -.306E+02 -.231E+02 0.310E+02 0.335E+02 0.260E+02 -.155E+01 -.296E+01 -.298E+01 0.318E-03 0.479E-03 0.323E-03
0.106E+03 -.640E+02 -.311E+01 -.108E+03 0.658E+02 0.185E+01 0.231E+01 -.179E+01 0.126E+01 -.484E-03 0.105E-02 -.101E-02
0.985E+02 -.193E+02 -.289E+02 -.994E+02 0.193E+02 0.281E+02 0.886E+00 -.189E-02 0.750E+00 0.249E-03 0.627E-03 -.628E-03
0.290E+02 0.528E+02 -.659E+02 -.286E+02 -.541E+02 0.657E+02 -.397E+00 0.124E+01 0.117E+00 0.682E-03 0.241E-03 -.159E-03
-.467E+02 0.831E+02 -.772E+02 0.492E+02 -.852E+02 0.788E+02 -.247E+01 0.214E+01 -.167E+01 0.111E-02 -.556E-03 0.130E-04
0.831E+02 0.265E+02 -.409E+02 -.851E+02 -.295E+02 0.384E+02 0.203E+01 0.300E+01 0.249E+01 0.899E-04 -.220E-03 -.427E-03
0.646E+02 0.186E+02 -.498E+02 -.659E+02 -.223E+02 0.481E+02 0.126E+01 0.371E+01 0.175E+01 -.236E-04 -.291E-03 -.590E-03
0.789E+02 -.551E+02 -.596E+02 -.747E+02 0.606E+02 0.605E+02 -.416E+01 -.549E+01 -.872E+00 0.424E-04 -.640E-03 -.214E-03
0.264E+02 0.601E+02 -.142E+03 -.260E+02 -.614E+02 0.144E+03 -.411E+00 0.134E+01 -.252E+01 0.229E-03 -.131E-02 0.861E-03
-.401E+02 0.554E+02 -.125E+03 0.412E+02 -.559E+02 0.127E+03 -.107E+01 0.466E+00 -.147E+01 0.102E-02 0.823E-03 0.731E-04
0.706E+02 0.128E+02 -.307E+01 -.760E+02 -.175E+02 0.282E+01 0.537E+01 0.470E+01 0.241E+00 0.113E-02 0.149E-02 -.367E-05
0.116E+03 -.854E+02 0.765E+02 -.117E+03 0.880E+02 -.787E+02 0.630E+00 -.263E+01 0.217E+01 0.151E-02 0.152E-02 -.702E-03
0.134E+03 -.802E+02 0.648E+02 -.136E+03 0.812E+02 -.668E+02 0.107E+01 -.976E+00 0.206E+01 0.265E-03 -.352E-03 -.741E-03
-.419E+02 -.764E+01 -.552E+02 0.436E+02 0.987E+01 0.616E+02 -.168E+01 -.222E+01 -.640E+01 0.312E-03 0.211E-05 0.207E-03
-.163E+03 0.372E+01 0.229E+01 0.165E+03 -.437E+01 -.344E+01 -.202E+01 0.643E+00 0.116E+01 -.143E-02 -.699E-03 0.439E-03
-.189E+03 -.174E+02 -.245E+02 0.191E+03 0.170E+02 0.247E+02 -.218E+01 0.388E+00 -.109E+00 -.456E-03 -.760E-03 0.812E-04
-.772E+02 -.294E+02 0.192E+02 0.765E+02 0.284E+02 -.257E+02 0.708E+00 0.100E+01 0.651E+01 0.133E-03 -.220E-03 -.733E-03
0.799E+02 -.498E+02 -.397E+02 -.814E+02 0.503E+02 0.404E+02 0.142E+01 -.492E+00 -.649E+00 0.155E-02 -.329E-03 -.644E-03
0.129E+03 -.903E+01 -.149E+02 -.131E+03 0.927E+01 0.146E+02 0.213E+01 -.247E+00 0.314E+00 0.147E-02 -.531E-03 -.888E-03
-.299E+02 -.861E+01 -.358E+02 0.296E+02 0.106E+02 0.396E+02 0.252E+00 -.200E+01 -.388E+01 0.191E-03 -.570E-03 0.548E-03
0.483E+02 0.300E+02 0.848E+01 -.492E+02 -.303E+02 -.749E+01 0.855E+00 0.313E+00 -.100E+01 0.692E-03 -.415E-03 0.172E-03
-.514E+02 -.612E+02 0.581E+02 0.521E+02 0.622E+02 -.577E+02 -.605E+00 -.958E+00 -.462E+00 0.457E-03 -.708E-03 -.284E-03
-.399E+02 -.480E+02 0.125E+02 0.391E+02 0.487E+02 -.843E+01 0.764E+00 -.689E+00 -.409E+01 -.439E-03 -.134E-02 -.201E-03
-.102E+03 -.792E+02 0.992E+02 0.104E+03 0.811E+02 -.994E+02 -.243E+01 -.184E+01 0.153E+00 0.411E-03 -.286E-03 -.229E-03
-.192E+02 -.187E+02 0.922E+02 0.200E+02 0.187E+02 -.928E+02 -.785E+00 0.550E-01 0.625E+00 -.544E-03 -.164E-03 -.103E-05
0.114E+03 0.448E+02 0.799E+02 -.115E+03 -.455E+02 -.802E+02 0.884E+00 0.692E+00 0.307E+00 0.520E-04 0.160E-03 0.990E-03
0.138E+03 0.827E+02 0.265E+02 -.141E+03 -.850E+02 -.262E+02 0.259E+01 0.224E+01 -.284E+00 0.152E-03 -.593E-03 0.229E-03
0.738E+02 0.290E+02 0.629E+02 -.725E+02 -.302E+02 -.665E+02 -.123E+01 0.116E+01 0.360E+01 0.356E-03 0.209E-03 0.698E-03
-.181E+02 -.444E+02 0.135E+02 0.171E+02 0.478E+02 -.180E+02 0.102E+01 -.344E+01 0.450E+01 -.417E-03 -.207E-03 0.113E-03
0.372E+02 -.159E+02 -.690E+02 -.389E+02 0.176E+02 0.747E+02 0.169E+01 -.176E+01 -.572E+01 -.574E-04 -.814E-03 0.204E-03
0.161E+03 0.213E+02 0.452E+01 -.163E+03 -.221E+02 -.603E+01 0.242E+01 0.725E+00 0.150E+01 0.466E-03 -.603E-03 -.403E-03
0.157E+03 0.153E+02 -.282E+02 -.158E+03 -.159E+02 0.279E+02 0.153E+01 0.613E+00 0.232E+00 0.330E-03 -.197E-03 -.602E-03
-.154E+02 -.386E+02 -.261E+02 0.171E+02 0.368E+02 0.189E+02 -.175E+01 0.179E+01 0.728E+01 0.518E-03 -.421E-03 -.121E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.172E+01 -.716E+00 -.873E+00 -.382E-03 -.523E-03 -.499E-03
-.144E+03 -.393E+02 -.993E+02 0.147E+03 0.391E+02 0.996E+02 -.228E+01 0.269E+00 -.338E+00 -.267E-03 -.838E-03 -.445E-03
0.220E+01 -.261E+02 -.162E+02 -.820E+01 0.296E+02 0.187E+02 0.599E+01 -.347E+01 -.243E+01 0.405E-05 0.431E-03 0.190E-04
0.371E+02 -.376E+02 0.104E+03 -.376E+02 0.381E+02 -.106E+03 0.457E+00 -.535E+00 0.263E+01 0.778E-03 0.329E-03 -.667E-03
0.969E+02 -.621E+02 0.127E+03 -.978E+02 0.630E+02 -.128E+03 0.885E+00 -.924E+00 0.111E+01 -.744E-03 0.204E-02 -.303E-03
0.312E+02 0.402E+02 0.480E+02 -.276E+02 -.441E+02 -.510E+02 -.364E+01 0.388E+01 0.304E+01 0.306E-03 0.180E-02 0.550E-03
-.169E+02 0.503E+02 -.114E+03 0.169E+02 -.501E+02 0.115E+03 0.406E-01 -.199E+00 -.925E+00 -.162E-03 0.126E-02 0.824E-03
-.756E+02 0.535E+02 -.947E+02 0.766E+02 -.543E+02 0.959E+02 -.979E+00 0.791E+00 -.115E+01 0.139E-02 -.150E-03 0.437E-03
0.559E+02 -.224E+01 0.402E+02 -.575E+02 0.493E+01 -.374E+02 0.166E+01 -.269E+01 -.281E+01 -.124E-02 0.118E-02 0.948E-03
0.827E+02 0.513E+02 0.436E+02 -.838E+02 -.518E+02 -.432E+02 0.111E+01 0.567E+00 -.397E+00 0.147E-03 0.863E-03 0.358E-03
-.304E+02 -.227E+02 0.199E+02 0.305E+02 0.237E+02 -.192E+02 -.157E+00 -.936E+00 -.662E+00 -.644E-03 -.195E-03 0.513E-04
0.396E+02 -.971E+01 0.202E+02 -.421E+02 0.115E+02 -.171E+02 0.242E+01 -.175E+01 -.308E+01 -.111E-02 0.914E-04 0.638E-03
-.116E+03 -.439E+02 -.408E+01 0.119E+03 0.460E+02 0.399E+01 -.264E+01 -.209E+01 0.905E-01 -.983E-03 -.276E-03 -.167E-03
-.798E+02 0.187E+02 -.186E+02 0.809E+02 -.184E+02 0.183E+02 -.109E+01 -.269E+00 0.346E+00 -.116E-02 -.455E-03 -.699E-03
0.581E+02 0.923E+02 0.335E+00 -.587E+02 -.931E+02 -.107E+01 0.558E+00 0.744E+00 0.722E+00 -.841E-04 0.116E-02 -.643E-03
0.139E+03 0.958E+02 0.384E+02 -.141E+03 -.976E+02 -.385E+02 0.239E+01 0.175E+01 0.181E+00 -.213E-03 0.984E-03 -.161E-03
-.744E+01 0.749E+02 0.303E+01 0.991E+01 -.771E+02 -.572E+01 -.247E+01 0.224E+01 0.268E+01 0.378E-03 0.121E-02 -.449E-03
-.527E+02 0.453E+02 -.419E+02 0.538E+02 -.482E+02 0.390E+02 -.119E+01 0.289E+01 0.293E+01 -.407E-03 0.526E-04 -.485E-03
-.194E+02 0.130E+01 -.744E+02 0.164E+02 0.401E+01 0.765E+02 0.299E+01 -.533E+01 -.211E+01 -.455E-03 -.753E-04 -.973E-03
0.766E+02 0.652E+02 0.533E+02 -.784E+02 -.669E+02 -.548E+02 0.178E+01 0.162E+01 0.147E+01 0.775E-03 0.650E-04 -.306E-03
0.712E+02 0.623E+02 0.147E+02 -.733E+02 -.632E+02 -.150E+02 0.209E+01 0.798E+00 0.337E+00 0.762E-03 -.872E-04 0.346E-03
-.751E+02 0.337E+02 -.643E+02 0.784E+02 -.402E+02 0.629E+02 -.328E+01 0.658E+01 0.132E+01 -.228E-03 -.226E-02 -.624E-03
-.145E+03 -.656E+02 -.144E+03 0.146E+03 0.668E+02 0.145E+03 -.171E+01 -.119E+01 -.880E+00 -.118E-02 -.214E-02 -.128E-02
-.154E+03 -.238E+02 -.147E+03 0.157E+03 0.239E+02 0.148E+03 -.254E+01 -.106E+00 -.146E+01 -.639E-03 -.612E-03 -.896E-03
-.474E+02 -.547E+02 0.331E+02 0.444E+02 0.546E+02 -.370E+02 0.298E+01 0.130E+00 0.390E+01 -.315E-03 -.722E-03 0.326E-03
0.725E+00 -.709E+02 -.459E+02 -.551E-01 0.722E+02 0.480E+02 -.654E+00 -.122E+01 -.205E+01 0.313E-04 -.116E-02 0.403E-03
0.118E+03 0.194E+01 0.131E+02 -.120E+03 -.304E+01 -.123E+02 0.201E+01 0.110E+01 -.762E+00 0.242E-03 0.416E-03 -.840E-03
-.223E+02 0.852E+01 0.830E+02 0.260E+02 -.120E+02 -.794E+02 -.368E+01 0.349E+01 -.364E+01 -.780E-03 -.360E-03 0.126E-03
-.839E+02 -.705E+02 0.156E+03 0.855E+02 0.711E+02 -.158E+03 -.160E+01 -.613E+00 0.142E+01 0.589E-03 0.806E-04 -.421E-03
-.135E+03 -.555E+02 0.684E+02 0.138E+03 0.554E+02 -.685E+02 -.318E+01 0.177E+00 0.124E+00 0.195E-03 0.183E-03 -.139E-02
0.403E+02 -.231E+02 0.550E+02 -.409E+02 0.275E+02 -.575E+02 0.549E+00 -.441E+01 0.249E+01 0.718E-03 -.800E-03 -.165E-03
0.925E+01 -.264E+02 -.191E+02 -.993E+01 0.279E+02 0.190E+02 0.677E+00 -.151E+01 0.686E-01 0.523E-03 0.328E-03 -.324E-04
-.761E+02 0.775E+01 0.111E+03 0.762E+02 -.689E+01 -.112E+03 -.805E-01 -.885E+00 0.142E+01 0.166E-03 0.887E-03 0.422E-04
-.154E+02 -.255E+02 0.972E+02 0.131E+02 0.295E+02 -.988E+02 0.230E+01 -.400E+01 0.159E+01 0.332E-03 -.383E-05 -.547E-03
-.132E+03 0.542E+02 0.167E+03 0.133E+03 -.547E+02 -.170E+03 -.878E+00 0.585E+00 0.299E+01 0.163E-03 0.541E-03 0.609E-03
-.105E+03 0.535E+02 0.795E+02 0.106E+03 -.542E+02 -.802E+02 -.507E+00 0.736E+00 0.698E+00 0.237E-03 0.283E-03 0.191E-03
-.450E+02 -.319E+01 -.802E+02 0.452E+02 0.289E+01 0.810E+02 -.221E+00 0.325E+00 -.863E+00 0.761E-03 -.522E-03 0.553E-04
0.239E+02 -.376E+02 -.136E+03 -.255E+02 0.384E+02 0.139E+03 0.161E+01 -.862E+00 -.270E+01 0.729E-03 0.404E-04 -.737E-03
-.176E+02 0.208E+02 -.456E+02 0.199E+02 -.244E+02 0.468E+02 -.226E+01 0.361E+01 -.112E+01 0.110E-03 0.123E-04 0.839E-03
-.279E+02 0.700E+02 0.372E+02 0.305E+02 -.731E+02 -.348E+02 -.253E+01 0.304E+01 -.236E+01 -.278E-03 0.721E-03 0.410E-03
0.404E+02 -.341E+02 0.623E+02 -.436E+02 0.390E+02 -.646E+02 0.317E+01 -.491E+01 0.235E+01 0.668E-03 -.182E-04 -.783E-04
0.658E+02 0.830E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.616E+00 0.164E+01 0.113E+01 -.282E-03 0.106E-02 0.318E-03
0.837E+02 0.473E+02 0.161E+03 -.847E+02 -.481E+02 -.163E+03 0.995E+00 0.837E+00 0.173E+01 0.707E-03 -.174E-02 0.758E-03
0.185E+02 0.143E+02 0.301E+02 -.141E+02 -.198E+02 -.288E+02 -.433E+01 0.552E+01 -.134E+01 0.910E-03 -.191E-02 0.631E-03
-.860E+01 -.111E+03 -.662E+02 0.891E+01 0.113E+03 0.675E+02 -.312E+00 -.190E+01 -.127E+01 0.963E-03 -.194E-02 0.716E-03
-.451E+02 -.960E+02 -.716E+02 0.460E+02 0.966E+02 0.730E+02 -.915E+00 -.684E+00 -.137E+01 0.451E-04 0.480E-04 -.255E-04
0.634E+02 -.482E+01 0.325E+02 -.674E+02 0.675E+01 -.390E+02 0.405E+01 -.194E+01 0.649E+01 -.339E-03 -.200E-03 -.597E-03
0.112E+03 -.486E+02 -.875E+02 -.114E+03 0.496E+02 0.894E+02 0.188E+01 -.994E+00 -.190E+01 -.139E-02 0.924E-03 -.548E-03
0.108E+03 -.738E+02 -.422E+02 -.109E+03 0.744E+02 0.418E+02 0.973E+00 -.691E+00 0.330E+00 -.132E-02 0.104E-02 0.359E-03
0.450E+02 -.433E+02 0.299E+02 -.463E+02 0.441E+02 -.317E+02 0.128E+01 -.844E+00 0.178E+01 -.109E-02 0.422E-03 -.121E-02
-.272E+02 0.448E+02 0.587E+02 0.269E+02 -.445E+02 -.598E+02 0.306E+00 -.214E+00 0.110E+01 0.131E-03 -.366E-03 -.305E-03
-.612E+02 0.708E+02 0.536E+02 0.622E+02 -.713E+02 -.549E+02 -.107E+01 0.466E+00 0.123E+01 -.250E-03 -.109E-03 -.121E-02
0.108E+03 0.496E+01 0.641E+02 -.113E+03 -.479E+01 -.656E+02 0.487E+01 -.183E+00 0.152E+01 -.101E-02 0.147E-02 -.109E-02
-.129E+03 0.355E+02 -.943E+01 0.138E+03 -.367E+02 0.839E+01 -.829E+01 0.119E+01 0.104E+01 0.664E-04 -.335E-03 0.377E-02
-.408E+02 0.390E+02 0.506E+02 0.426E+02 -.407E+02 -.537E+02 -.178E+01 0.163E+01 0.310E+01 -.188E-03 -.123E-02 -.836E-03
0.825E+02 -.721E+02 -.121E+03 -.836E+02 0.746E+02 0.125E+03 0.110E+01 -.248E+01 -.474E+01 0.542E-03 0.781E-04 -.100E-04
-.975E+02 -.143E+02 0.729E+02 0.101E+03 0.132E+02 -.753E+02 -.358E+01 0.106E+01 0.239E+01 0.136E-02 0.995E-03 -.194E-02
0.709E+02 0.191E+01 -.742E+02 -.694E+02 -.337E+01 0.762E+02 -.155E+01 0.147E+01 -.204E+01 -.110E-02 -.153E-02 0.129E-02
0.311E+02 0.622E+02 0.118E+03 -.329E+02 -.640E+02 -.121E+03 0.172E+01 0.171E+01 0.362E+01 0.195E-03 0.332E-02 0.880E-03
0.102E-01 0.213E+02 -.135E+03 0.354E+00 -.217E+02 0.141E+03 -.378E+00 0.473E+00 -.545E+01 -.162E-02 -.756E-03 -.150E-02
0.111E+02 0.893E+02 0.827E+02 -.142E+02 -.961E+02 -.849E+02 0.303E+01 0.684E+01 0.230E+01 -.213E-02 -.352E-03 0.831E-03
0.651E+02 -.278E+02 0.687E+02 -.662E+02 0.283E+02 -.705E+02 0.108E+01 -.583E+00 0.179E+01 0.207E-02 -.144E-03 -.173E-02
0.134E+03 0.877E+01 0.206E+02 -.159E+03 -.239E+02 0.940E+01 0.246E+02 0.151E+02 -.300E+02 -.135E-02 0.315E-02 -.165E-02
0.641E+02 0.173E+03 -.167E+03 -.838E+02 -.222E+03 0.180E+03 0.197E+02 0.498E+02 -.123E+02 -.256E-03 -.879E-02 0.389E-02
0.722E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.105E+02 -.413E+02 0.349E+02 -.191E-02 0.117E-01 -.980E-02
-.273E+02 0.284E+03 -.140E+03 0.363E+02 -.328E+03 0.174E+03 -.909E+01 0.434E+02 -.343E+02 0.179E-02 -.964E-02 0.114E-01
-.168E+03 -.276E+03 0.207E+02 0.182E+03 0.329E+03 -.279E+02 -.139E+02 -.534E+02 0.721E+01 -.896E-03 0.719E-02 -.415E-02
-.640E+02 -.225E+02 0.105E+03 0.841E+02 0.347E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 0.451E-03 0.477E-02 0.221E-02
-.103E+03 0.246E+03 -.117E+03 0.131E+03 -.294E+03 0.133E+03 -.276E+02 0.473E+02 -.159E+02 0.451E-02 -.571E-02 0.420E-02
0.158E+03 -.620E+02 0.176E+03 -.196E+03 0.786E+02 -.213E+03 0.380E+02 -.165E+02 0.363E+02 -.498E-02 0.444E-02 -.304E-02
-.117E+03 0.814E+02 -.250E+03 0.159E+03 -.989E+02 0.283E+03 -.420E+02 0.174E+02 -.325E+02 0.501E-02 -.269E-02 0.289E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.914E+02 0.328E+02 -.441E+02 0.904E+01 -.321E-02 0.356E-02 -.222E-02
-.156E+03 -.258E+02 -.143E+03 0.187E+03 0.179E+02 0.170E+03 -.312E+02 0.792E+01 -.278E+02 0.590E-03 -.211E-02 -.305E-02
-.245E+02 0.216E+03 0.109E+02 -.206E+01 -.262E+03 -.211E+02 0.266E+02 0.461E+02 0.101E+02 0.765E-03 0.136E-02 0.427E-02
-.246E+03 -.248E+03 0.179E+03 0.284E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 0.414E-02 0.149E-02 -.287E-02
0.345E+03 0.132E+03 0.765E+01 -.395E+03 -.152E+03 0.217E+01 0.501E+02 0.201E+02 -.981E+01 -.247E-02 0.175E-02 0.268E-02
-.252E+03 -.995E+02 -.263E+03 0.284E+03 0.103E+03 0.304E+03 -.314E+02 -.391E+01 -.409E+02 -.112E-02 -.103E-02 0.834E-03
-.213E+03 -.573E+02 -.191E+03 0.234E+03 0.837E+02 0.216E+03 -.210E+02 -.264E+02 -.246E+02 -.173E-02 -.509E-02 -.117E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.335E+02 0.444E+02 0.132E+02 0.183E-04 0.657E-02 0.279E-02
-.111E+03 -.660E+02 0.196E+03 0.155E+03 0.912E+02 -.216E+03 -.440E+02 -.253E+02 0.201E+02 0.269E-02 0.210E-02 -.616E-03
0.218E+03 0.158E+03 0.167E+02 -.269E+03 -.177E+03 -.752E+01 0.506E+02 0.186E+02 -.917E+01 0.153E-03 0.147E-02 0.433E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.384E+02 -.382E+02 -.158E+02 -.474E-02 -.521E-02 -.380E-02
0.113E+03 -.983E+02 -.971E+02 -.122E+03 0.126E+03 0.130E+03 0.844E+01 -.276E+02 -.332E+02 0.682E-03 -.236E-02 0.654E-04
0.219E+03 0.533E+02 -.135E+03 -.245E+03 -.637E+02 0.181E+03 0.257E+02 0.104E+02 -.454E+02 0.321E-02 -.382E-02 0.584E-03
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 -.509E-02 0.400E-02 0.433E-02
0.881E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.314E+03 0.239E+02 -.271E+02 -.411E+02 0.376E-02 -.574E-02 -.495E-02
-.118E+02 0.832E+02 0.275E+03 0.188E+02 -.830E+02 -.331E+03 -.701E+01 -.234E+00 0.559E+02 -.179E-02 0.331E-02 0.177E-02
-.104E+02 -.422E+02 0.194E+01 0.107E+02 0.478E+02 -.421E+01 -.227E+00 -.556E+01 0.225E+01 -.102E-03 0.525E-03 -.256E-03
-.425E+01 0.562E+02 -.475E+02 0.373E+01 -.616E+02 0.500E+02 0.537E+00 0.536E+01 -.242E+01 0.488E-04 -.293E-03 0.392E-03
-.420E+02 -.143E+02 0.543E+02 0.455E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.456E+01 -.211E-03 -.123E-03 0.154E-03
-.240E+02 -.429E+02 0.186E+02 0.278E+02 0.473E+02 -.182E+02 -.382E+01 -.443E+01 -.466E+00 -.283E-03 -.275E-03 0.682E-04
0.608E+02 0.206E+02 -.198E+02 -.645E+02 -.217E+02 0.242E+02 0.363E+01 0.114E+01 -.436E+01 0.737E-04 0.110E-03 -.727E-04
0.564E+02 0.469E+02 -.251E+01 -.603E+02 -.512E+02 0.194E+01 0.393E+01 0.427E+01 0.585E+00 0.181E-04 0.133E-03 0.204E-03
-.347E+02 0.258E+02 0.194E+02 0.383E+02 -.302E+02 -.212E+02 -.360E+01 0.432E+01 0.181E+01 -.321E-03 0.190E-03 0.850E-04
-.639E+02 -.521E+01 -.115E+01 0.698E+02 0.541E+01 0.168E+01 -.586E+01 -.200E+00 -.525E+00 -.288E-03 0.210E-04 0.167E-03
0.289E+02 -.353E+02 -.111E+02 -.322E+02 0.395E+02 0.134E+02 0.335E+01 -.423E+01 -.226E+01 0.827E-04 -.275E-03 -.156E-03
0.440E+02 0.107E+01 0.175E+02 -.499E+02 -.188E+01 -.175E+02 0.579E+01 0.816E+00 0.191E-01 0.252E-03 -.168E-03 -.550E-04
0.399E+02 -.227E+02 0.227E+01 -.441E+02 0.260E+02 -.481E+01 0.416E+01 -.335E+01 0.254E+01 -.916E-04 0.167E-03 -.198E-03
-.237E+02 0.310E+02 -.248E+02 0.280E+02 -.343E+02 0.273E+02 -.428E+01 0.329E+01 -.251E+01 0.199E-03 -.115E-03 -.334E-04
-.268E+01 0.382E+02 -.614E+02 0.282E+01 -.427E+02 0.654E+02 -.138E+00 0.450E+01 -.398E+01 0.314E-04 -.208E-03 0.127E-03
-.433E+02 0.232E+02 -.558E+02 0.473E+02 -.235E+02 0.599E+02 -.408E+01 0.226E+00 -.414E+01 0.193E-03 0.765E-04 0.146E-03
0.326E+02 -.247E+02 0.330E+02 -.329E+02 0.294E+02 -.367E+02 0.284E+00 -.470E+01 0.371E+01 0.235E-03 0.187E-03 -.742E-04
0.405E+02 -.272E+02 0.345E+02 -.448E+02 0.277E+02 -.385E+02 0.439E+01 -.579E+00 0.391E+01 -.650E-04 0.432E-04 -.296E-03
-.562E+02 0.229E+01 0.156E+02 0.605E+02 -.367E+01 -.193E+02 -.433E+01 0.138E+01 0.370E+01 -.313E-03 -.825E-04 0.218E-03
-.711E+02 -.896E+01 -.119E+02 0.767E+02 0.916E+01 0.136E+02 -.561E+01 -.198E+00 -.167E+01 -.352E-03 -.224E-03 -.236E-05
0.452E+02 -.284E+02 -.234E+02 -.495E+02 0.300E+02 0.270E+02 0.432E+01 -.156E+01 -.358E+01 0.378E-03 -.120E-03 -.240E-03
0.752E+02 -.185E+01 0.962E+01 -.808E+02 0.146E+01 -.113E+02 0.560E+01 0.387E+00 0.167E+01 0.553E-03 -.704E-04 -.637E-04
-.519E+02 -.368E+02 0.301E+02 0.566E+02 0.404E+02 -.303E+02 -.468E+01 -.362E+01 0.237E+00 0.891E-04 -.131E-03 -.192E-03
0.483E+02 0.327E+02 -.609E+01 -.530E+02 -.363E+02 0.632E+01 0.468E+01 0.362E+01 -.206E+00 0.130E-03 0.168E-04 0.199E-03
0.655E+02 0.178E+02 0.127E+02 -.697E+02 -.200E+02 -.164E+02 0.416E+01 0.217E+01 0.376E+01 0.216E-03 -.570E-04 0.245E-04
0.654E+02 0.122E+02 -.873E+01 -.710E+02 -.125E+02 0.103E+02 0.557E+01 0.234E+00 -.156E+01 0.409E-03 -.288E-04 -.258E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.340E+02 0.533E+02 -.402E+01 -.168E+01 -.383E+01 -.644E-04 -.118E-03 -.150E-03
-.710E+02 -.835E+01 -.314E+02 0.768E+02 0.811E+01 0.301E+02 -.576E+01 0.231E+00 0.134E+01 -.329E-03 -.136E-03 0.931E-05
0.115E+02 -.698E+01 0.420E+02 -.108E+02 0.727E+01 -.479E+02 -.767E+00 -.290E+00 0.588E+01 0.812E-04 0.155E-03 -.226E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.385E+01 -.282E+01 0.332E+01 -.750E-04 0.333E-03 0.307E-06
-.175E+01 0.145E+02 -.592E+02 0.129E+01 -.143E+02 0.649E+02 0.466E+00 -.244E+00 -.568E+01 0.607E-04 0.110E-03 0.244E-03
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 0.204E-03 -.255E-04 0.161E-03
-.402E+02 -.251E+02 -.971E+01 0.449E+02 0.287E+02 0.980E+01 -.472E+01 -.360E+01 -.107E+00 -.288E-03 -.273E-03 -.134E-03
0.555E+02 0.318E+02 0.183E+02 -.603E+02 -.352E+02 -.184E+02 0.485E+01 0.339E+01 0.116E+00 0.149E-03 0.388E-03 0.347E-04
0.412E+02 0.310E+02 0.387E+02 -.445E+02 -.354E+02 -.411E+02 0.322E+01 0.445E+01 0.244E+01 0.194E-03 0.175E-03 0.613E-04
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.389E-01 0.831E+00 0.261E-03 -.115E-03 0.132E-03
-.456E+02 -.331E+02 -.476E+02 0.484E+02 0.373E+02 0.504E+02 -.280E+01 -.426E+01 -.279E+01 -.155E-03 -.431E-03 -.259E-03
-.680E+02 -.689E+01 -.522E+02 0.738E+02 0.622E+01 0.537E+02 -.576E+01 0.653E+00 -.155E+01 -.407E-03 -.191E-03 -.220E-03
0.650E+01 -.261E+02 -.575E+02 -.823E+01 0.278E+02 0.627E+02 0.173E+01 -.167E+01 -.519E+01 -.857E-04 -.230E-03 0.253E-03
0.733E+02 0.117E+02 0.630E-01 -.790E+02 -.125E+02 0.106E+01 0.573E+01 0.800E+00 -.111E+01 -.214E-03 -.280E-05 0.735E-04
-.338E+02 -.270E+02 0.653E+02 0.354E+02 0.295E+02 -.704E+02 -.153E+01 -.248E+01 0.515E+01 0.965E-04 0.164E-03 -.126E-03
-.412E+02 -.186E+02 0.137E+02 0.469E+02 0.197E+02 -.147E+02 -.576E+01 -.111E+01 0.979E+00 0.225E-03 0.711E-04 -.269E-03
-.408E+02 0.218E+02 0.635E+02 0.431E+02 -.232E+02 -.687E+02 -.234E+01 0.138E+01 0.524E+01 -.330E-04 0.266E-03 0.544E-04
0.242E+02 -.180E+02 -.570E+02 -.266E+02 0.194E+02 0.623E+02 0.241E+01 -.140E+01 -.521E+01 0.169E-03 -.124E-03 -.350E-04
0.229E+02 0.498E+02 0.551E+02 -.229E+02 -.548E+02 -.581E+02 0.445E-01 0.503E+01 0.300E+01 -.428E-04 0.688E-04 0.960E-04
0.381E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.661E+02 0.352E+01 0.645E+00 0.464E+01 -.461E-06 -.253E-03 0.201E-03
-.366E-01 -.463E+02 -.372E+02 -.782E-01 0.514E+02 0.401E+02 0.114E+00 -.506E+01 -.295E+01 0.132E-03 -.251E-03 0.192E-03
-.277E+02 -.340E+02 -.468E+02 0.310E+02 0.345E+02 0.516E+02 -.334E+01 -.508E+00 -.477E+01 -.513E-04 -.127E-03 -.166E-03
0.378E+02 -.162E+02 -.447E+02 -.399E+02 0.175E+02 0.500E+02 0.209E+01 -.137E+01 -.534E+01 -.355E-03 0.176E-03 0.160E-03
0.440E+02 -.294E+02 -.180E+02 -.488E+02 0.325E+02 0.184E+02 0.484E+01 -.309E+01 -.438E+00 -.197E-03 0.250E-03 -.214E-04
-.143E+02 0.261E+02 0.249E+02 0.165E+02 -.277E+02 -.299E+02 -.221E+01 0.152E+01 0.507E+01 0.702E-04 -.816E-04 -.293E-03
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.494E+01 0.293E+01 0.476E+00 0.274E-03 -.160E-03 -.180E-03
0.561E+02 0.238E+01 0.317E+02 -.616E+02 -.422E+01 -.360E+02 0.557E+01 0.185E+01 0.430E+01 -.359E-03 -.242E-04 -.360E-03
0.935E+01 -.181E+02 0.177E+02 -.123E+02 0.199E+02 -.225E+02 0.291E+01 -.183E+01 0.486E+01 -.190E-03 0.834E-04 -.138E-03
-----------------------------------------------------------------------------------------------
0.828E+01 0.500E+01 0.602E+02 0.133E-11 0.277E-12 0.878E-12 -.832E+01 -.505E+01 -.602E+02 -.197E-02 0.306E-02 -.293E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60226 6.01894 11.88445 -0.010515 -0.000720 -0.008853
0.29763 6.71877 12.48341 0.010558 0.018598 0.007422
0.38319 7.99457 11.90638 0.018470 0.011837 0.018712
12.77419 8.11065 10.87514 -0.018458 -0.005393 -0.016086
1.30567 8.93871 12.34469 0.006873 -0.006641 0.016256
2.11978 8.52487 13.39298 -0.006459 -0.024193 0.008841
2.04702 7.20702 0.48135 -0.019081 -0.026144 -0.001714
1.14005 6.25297 0.03202 0.003056 0.007975 0.006413
2.89809 7.17489 1.69875 0.014393 -0.003268 0.031951
3.01457 9.32138 0.76533 0.004507 0.016994 0.016186
3.65973 9.07438 3.13376 0.000329 0.003886 -0.016579
4.59344 10.09986 3.27656 -0.006034 -0.005745 0.000353
4.67759 10.81349 4.47424 -0.002182 -0.007744 -0.021985
3.82264 10.48228 5.52300 -0.008812 0.009066 0.007901
2.89402 9.44168 5.38857 -0.002017 -0.002066 -0.015938
2.81276 8.73898 4.19908 0.001030 0.012933 0.018434
4.46530 12.28853 7.04637 -0.017630 -0.006302 -0.015647
5.85342 12.39230 7.07920 0.000621 0.005254 -0.001549
6.43513 0.05101 7.62100 -0.010573 0.010642 0.010776
5.62615 1.05914 8.14964 0.023774 0.022926 0.019161
4.23341 0.96211 8.07287 0.001029 -0.007765 0.002056
3.65879 13.31079 7.53543 0.016216 0.000241 -0.003996
7.18324 2.08648 9.84866 -0.004595 -0.023470 -0.002202
7.29971 3.45695 10.42298 0.011753 0.000871 0.008560
6.33768 4.27002 9.81562 0.005618 0.011435 0.007067
5.65199 3.47282 8.77429 -0.002193 -0.026666 -0.016760
6.13249 5.60042 10.17304 0.012000 -0.002581 0.000000
7.00669 6.08546 11.13908 -0.009816 -0.006293 -0.017070
7.98853 5.27973 11.72204 -0.008197 -0.021865 -0.017420
8.15907 3.93569 11.40745 -0.005640 -0.004333 -0.006125
8.84143 6.13339 12.57755 0.009540 0.012498 0.009388
7.19775 7.47931 11.62731 0.004780 -0.004797 0.000240
9.26074 8.59254 12.57640 0.016815 -0.004151 0.002441
10.26577 8.50101 0.07900 -0.002370 0.010136 -0.015824
11.25641 9.47464 0.10976 -0.016008 -0.013258 0.001450
11.22619 10.56414 12.67374 -0.023876 0.002656 -0.016656
10.18934 10.66718 11.74556 0.002523 -0.014996 0.009139
9.20841 9.68128 11.69076 0.015786 -0.001076 0.000354
12.58032 11.97386 0.45574 0.001321 0.004094 0.001848
0.44889 12.10699 0.83088 0.015530 -0.001448 0.010349
0.76791 12.50743 2.13444 -0.006204 0.004597 0.018808
13.20859 12.80923 3.02711 0.015510 0.002186 0.026133
11.87465 12.78197 2.59722 0.007665 0.001384 0.005462
11.55557 12.35105 1.32562 0.009243 -0.001240 0.009597
12.55725 12.33223 5.32416 0.000942 0.005763 -0.013820
12.61036 13.04821 6.60544 0.015352 0.016479 -0.009197
0.19337 0.49783 6.50532 0.017775 0.016948 0.008785
0.67584 0.54913 5.08023 0.007540 -0.003196 -0.020455
0.61267 1.19121 7.63891 -0.004637 0.006853 0.013464
13.31528 0.98969 8.78988 0.000451 0.010311 0.012035
12.15260 0.22422 8.76697 -0.013273 -0.000816 -0.012864
11.78691 12.91086 7.71153 0.008937 -0.001197 0.002329
11.45787 0.33260 10.06244 -0.007650 0.002732 0.006067
0.04558 1.51845 10.20604 0.028670 -0.034749 0.002741
11.92394 1.50411 12.22199 0.015401 -0.006018 -0.004584
10.57503 1.51887 12.62114 -0.006237 -0.004023 -0.001002
10.21071 1.93204 0.41996 -0.003851 0.000793 -0.006598
11.18204 2.39844 1.30715 -0.014432 0.006059 0.006614
12.52694 2.36491 0.93171 0.001767 -0.004071 -0.012053
12.89899 1.92651 13.14612 -0.005224 -0.007945 -0.001538
9.78848 3.39247 3.07192 -0.008886 0.000125 0.004504
8.83843 4.03587 2.27164 -0.018846 0.011330 0.003997
7.77203 4.71909 2.86475 0.007839 0.001409 0.004173
7.64357 4.76536 4.25192 -0.000799 0.006106 -0.007028
8.58896 4.10395 5.04921 0.015051 0.000079 -0.010652
9.64967 3.41759 4.46861 -0.011108 0.009072 -0.010568
5.40881 5.39303 5.42136 0.005880 0.011521 0.005156
5.13462 6.53505 6.37184 -0.002660 0.001987 0.010115
6.24513 7.38744 6.36295 0.008707 0.023101 0.011657
7.18792 6.89777 5.33273 0.002004 0.004133 -0.002619
6.39183 8.46813 7.23175 0.002715 -0.001501 0.002068
5.32376 8.67919 8.09307 -0.002080 -0.010866 -0.014927
4.16869 7.89591 8.05231 -0.018336 -0.019302 -0.012072
4.04282 6.79182 7.20342 -0.001245 0.002487 -0.003323
3.16656 8.52251 8.96347 -0.001379 -0.001714 -0.003963
5.12606 9.77911 9.07004 -0.013874 -0.002192 -0.006143
3.06396 10.81455 10.04299 0.019435 -0.013127 -0.013296
1.69981 10.97013 9.77318 0.006869 -0.013203 -0.012503
1.03017 12.13824 10.12749 0.006441 -0.011088 -0.001344
1.73328 13.21758 10.67010 -0.018899 -0.011927 -0.013126
3.06304 13.02127 11.05612 0.014441 -0.019011 -0.002450
3.72093 11.82446 10.76914 0.007183 -0.010902 -0.005265
1.49214 3.67085 10.06656 0.004081 -0.010402 -0.010528
0.09236 3.09172 10.21723 0.016086 -0.008915 -0.036138
12.56744 3.61638 9.23026 -0.009689 -0.005893 0.004972
12.96692 4.32718 8.15153 0.013027 0.001135 -0.015756
0.90527 4.55259 7.87364 0.001748 -0.004065 -0.008163
1.86096 4.21016 8.76727 0.002313 0.003052 -0.005737
11.07847 5.88898 7.94508 0.007166 -0.005720 -0.014831
10.87247 7.01392 7.03104 -0.009126 -0.005545 0.021476
11.51569 6.72827 5.81785 0.005124 -0.018055 0.032498
12.30221 5.48371 6.00416 -0.008564 0.009923 -0.009506
11.39100 7.55284 4.70431 0.006525 -0.002948 -0.000468
10.63337 8.69810 4.92379 0.007143 0.009007 -0.014397
10.11305 9.03061 6.17640 -0.004724 0.023385 -0.030652
10.18959 8.19530 7.27656 0.005003 0.005329 0.011068
9.33695 10.27819 6.05313 0.004709 -0.004413 0.015848
10.09937 9.68001 3.94691 0.006686 0.002649 0.002769
8.61699 11.70781 4.17442 0.010856 0.006667 0.016503
7.82211 11.59330 3.03097 0.002651 -0.010678 -0.007626
7.02638 12.66288 2.62320 -0.010492 0.005712 -0.013102
7.03010 0.37747 3.33902 -0.000415 -0.002066 -0.007141
7.86947 0.50456 4.45032 -0.004029 0.025103 0.007107
8.66421 12.91652 4.88094 0.016871 -0.005871 0.007783
5.58274 1.73448 1.94799 0.000558 -0.004098 -0.013206
4.39444 2.46197 2.05417 0.000502 0.002150 0.006850
3.75245 2.87084 0.88892 -0.007806 0.006678 -0.017299
4.27749 2.58327 13.10393 -0.006495 0.000594 0.007220
5.46190 1.85115 13.02283 -0.015660 0.007895 -0.011699
6.13451 1.41660 0.70484 0.001696 -0.001555 0.004834
12.06217 6.91330 10.96872 -0.004686 -0.010833 -0.000500
3.39721 8.49490 1.85920 -0.008593 0.015997 0.005586
6.18718 2.17188 8.83924 -0.010531 0.002935 0.001234
8.40138 7.47027 12.37916 0.008925 0.031130 -0.007936
13.38977 13.02820 4.42712 -0.022376 -0.008770 0.002169
12.28144 1.07906 10.90632 0.009875 0.006793 0.004943
6.71991 5.64589 4.91155 0.006567 -0.008194 0.000815
3.76816 9.68929 9.50397 -0.016020 0.000937 -0.006658
12.04585 5.05339 7.34855 -0.010902 -0.014407 0.020355
9.31141 10.59110 4.69141 0.016322 -0.012787 0.000264
3.78343 11.11328 6.74283 0.009242 0.031520 -0.001199
12.17653 4.89625 12.12748 0.033678 0.051541 -0.004779
12.52989 9.01730 10.09069 0.009500 -0.039920 0.030667
3.10041 6.24191 2.46139 -0.007884 0.043855 -0.009106
3.32170 10.49541 0.62784 -0.015912 -0.044516 -0.007929
12.25579 11.51021 12.67088 -0.026142 -0.020388 -0.011256
7.76694 1.07106 10.18709 -0.013956 0.037171 0.008614
4.79495 3.84749 7.98511 0.021159 0.002796 0.027594
9.76166 5.77528 13.29531 -0.016063 -0.016723 -0.020064
6.48349 8.44940 11.42135 0.016829 -0.028782 -0.006599
10.93457 2.77547 2.62066 -0.009635 0.002917 0.002940
11.94749 11.29912 5.08142 0.002109 0.012805 0.024797
1.50531 1.28537 4.57831 0.002162 -0.003985 -0.000703
10.34843 13.34070 10.34609 -0.017413 0.008444 0.007013
2.25343 3.74653 11.03741 -0.002732 -0.003090 0.000094
1.23327 1.03470 10.84215 -0.025036 0.022485 -0.000274
4.71024 4.44460 5.13084 -0.015911 0.008937 0.007635
8.18321 7.45582 4.89186 0.000457 0.007230 0.006407
2.02744 8.12272 9.17440 -0.008089 -0.000989 0.003282
5.93763 10.61842 9.41295 0.022221 0.003710 -0.009680
6.20169 1.44772 3.14998 -0.011157 0.028399 0.012322
10.52521 5.68499 9.02411 0.010324 -0.021941 0.020682
13.05357 4.92076 5.22743 0.000220 -0.003124 -0.015178
8.78147 10.89614 6.95830 -0.003045 -0.003905 0.010571
10.24040 9.69547 2.73923 -0.011898 0.024586 -0.029510
1.34858 9.94729 11.94019 -0.015644 0.000297 -0.012873
1.04299 5.26472 0.48285 0.019306 0.013035 0.015415
5.23020 10.36945 2.43701 0.006450 0.004406 -0.004387
5.38511 11.63465 4.57117 0.013994 0.001103 -0.014349
2.21523 9.22460 6.21324 -0.011966 -0.000296 0.011198
2.07269 7.94768 4.08121 -0.008398 0.005890 0.020064
6.49619 11.58652 6.73146 0.011009 0.012207 0.003408
7.51849 0.10718 7.70707 0.019304 0.000026 0.009918
3.60955 1.74411 8.49933 -0.008353 -0.004554 0.000786
2.58142 13.16863 7.52814 -0.009033 0.004448 0.002672
5.36890 6.21859 9.70387 0.001099 0.004785 -0.004161
8.93888 3.32847 11.86699 0.000779 -0.004611 0.003747
10.28903 7.69182 0.80037 -0.002160 -0.008289 0.004705
12.03241 9.43182 0.87281 -0.011933 -0.013186 0.001158
10.14421 11.51644 11.06703 0.005213 0.000874 -0.005953
8.40452 9.76952 10.96023 0.021890 0.007937 -0.002832
1.24615 11.84754 0.13442 0.003336 -0.001424 0.003828
1.80993 12.54213 2.45342 0.008892 -0.002020 -0.004278
11.07766 13.07500 3.27973 -0.008373 0.003336 -0.001347
10.51654 12.28047 1.00873 -0.014012 0.000191 -0.001799
1.47614 1.85450 7.61097 -0.000149 -0.009185 -0.026688
10.92446 12.24278 7.73980 -0.009606 0.000574 0.023612
9.80902 1.14554 11.94396 -0.012247 -0.004811 0.004587
9.16318 1.89331 0.71611 -0.012965 -0.001310 -0.001152
13.28550 2.68524 1.64808 0.001077 -0.005742 -0.009417
0.48634 1.88916 12.89115 0.002420 -0.004518 0.000133
8.96975 4.07127 1.19315 -0.019400 0.004619 0.010790
7.05477 5.25236 2.23967 -0.010199 0.007747 -0.008007
8.49979 4.15390 6.13692 0.008702 -0.007426 0.000271
10.39925 2.91406 5.08089 0.002037 0.000673 0.004534
7.26567 9.11955 7.24225 0.003140 -0.010431 -0.013102
3.14810 6.17329 7.18381 -0.008830 0.014467 0.010681
1.12520 10.16939 9.31498 -0.007729 -0.000098 -0.003780
13.43164 12.16073 9.96749 -0.006273 -0.000928 -0.001414
3.59061 0.35357 11.53909 0.001752 -0.020488 -0.008111
4.76053 11.70796 11.06183 0.011955 -0.015074 -0.003517
13.22987 3.39232 11.22463 -0.003126 -0.013968 0.042045
11.50968 3.44973 9.43147 0.018150 -0.003187 0.008966
1.17908 5.02946 6.93188 -0.009126 -0.005765 0.003013
2.91354 4.42633 8.58940 -0.000662 -0.004264 -0.006154
11.82593 7.29976 3.73708 -0.014891 0.021298 -0.016972
9.73841 8.44378 8.23763 0.009411 -0.023691 0.005283
7.80210 10.65451 2.47726 -0.003415 0.012281 0.008905
6.37165 12.54570 1.76127 -0.010986 0.017824 0.000977
7.85415 1.44087 5.00500 -0.000689 -0.005684 -0.009950
9.29499 13.01267 5.76225 0.007226 -0.019096 -0.001504
4.00655 2.71068 3.04335 0.009152 -0.000996 -0.006012
2.83239 3.45201 0.96712 0.000414 0.007714 -0.008938
5.88014 1.57233 12.05532 -0.008489 0.002951 0.000191
7.07110 0.86592 0.62692 -0.005282 0.005958 0.007186
11.27779 6.65941 10.35850 0.023345 0.007774 0.013312
3.75857 2.90774 12.20448 -0.011736 -0.000752 -0.007191
-----------------------------------------------------------------------------------
total drift: -0.039743 -0.045466 0.032514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4856887959 eV
energy without entropy= -1428.5338112016 energy(sigma->0) = -1428.50172960
d Force = 0.5441696E-04[ 0.702E-05, 0.102E-03] d Energy = 0.5269028E-04 0.173E-05
d Force =-0.2184457E+00[-0.219E+00,-0.218E+00] d Ewald =-0.2184457E+00-0.385E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8042873E-03 (-0.9532032E-02)
number of electron 692.0000028 magnetization
augmentation part 29.5037893 magnetization
free energy = -0.142848649607E+04 energy without entropy= -0.142853456901E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1924687E-03 (-0.2428619E-03)
number of electron 692.0000028 magnetization
augmentation part 29.5039949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
0.9358
free energy = -0.142848668854E+04 energy without entropy= -0.142853475382E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1221054E-04 (-0.7479339E-05)
number of electron 692.0000028 magnetization
augmentation part 29.5038847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
1.0080 1.7859
free energy = -0.142848667633E+04 energy without entropy= -0.142853470227E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2580950E-05 (-0.2437781E-05)
number of electron 692.0000028 magnetization
augmentation part 29.5038847 magnetization
free energy = -0.142848667375E+04 energy without entropy= -0.142853468431E+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 -57.1319 2 -55.2158 3 -55.2351 4 -57.1524 5 -55.0751
6 -55.2826 7 -55.2998 8 -55.1823 9 -57.2243 10 -57.2455
11 -55.3446 12 -54.4260 13 -54.3077 14 -55.8590 15 -54.3627
16 -54.4764 17 -55.6724 18 -54.2498 19 -54.3492 20 -55.3982
21 -54.4010 22 -54.2395 23 -57.4129 24 -55.5227 25 -55.5204
26 -57.4587 27 -55.4203 28 -55.5283 29 -55.4919 30 -55.3377
31 -57.3841 32 -57.4369 33 -55.3033 34 -54.1074 35 -54.0566
36 -55.4125 37 -53.8610 38 -54.1262 39 -55.5573 40 -54.1246
41 -54.2936 42 -55.2426 43 -54.2533 44 -54.1109 45 -57.2963
46 -55.3230 47 -55.4027 48 -57.2875 49 -55.2689 50 -55.4723
51 -55.2447 52 -55.1904 53 -56.9319 54 -57.4811 55 -55.3607
56 -54.1927 57 -54.2794 58 -55.6868 59 -54.1665 60 -54.2624
61 -55.9688 62 -54.3717 63 -54.5517 64 -55.3984 65 -54.6581
66 -54.5013 67 -57.2102 68 -55.3848 69 -55.3857 70 -57.2716
71 -55.2244 72 -55.3291 73 -55.3752 74 -55.3046 75 -57.3144
76 -57.1644 77 -55.3037 78 -54.1598 79 -54.2107 80 -55.7389
81 -54.1268 82 -54.1815 83 -56.4347 84 -55.0057 85 -55.0015
86 -56.0166 87 -55.1684 88 -54.6050 89 -57.8477 90 -55.5802
91 -55.5854 92 -57.6954 93 -55.3945 94 -55.4219 95 -55.4019
96 -55.3841 97 -57.3307 98 -57.2727 99 -55.4319 100 -54.5280
101 -54.4187 102 -55.8495 103 -54.2986 104 -54.5055 105 -55.4518
106 -53.7790 107 -53.8402 108 -53.6421 109 -53.9717 110 -54.0366
111 -70.2516 112 -70.5953 113 -70.8913 114 -70.8486 115 -70.6709
116 -70.5474 117 -70.5826 118 -70.6812 119 -71.1667 120 -70.7861
121 -77.2475 122 -75.8268 123 -75.7965 124 -75.9248 125 -75.9844
126 -76.8387 127 -76.0833 128 -76.1784 129 -76.1247 130 -76.1399
131 -77.2814 132 -76.0758 133 -75.9206 134 -75.5133 135 -75.7417
136 -77.1770 137 -75.8387 138 -76.0022 139 -75.9971 140 -75.8682
141 -77.1291 142 -76.6730 143 -76.4222 144 -76.0509 145 -75.9653
146 -37.9323 147 -38.0836 148 -37.6070 149 -37.6194 150 -37.7382
151 -37.7491 152 -37.4689 153 -37.4940 154 -37.7323 155 -37.6349
156 -38.3884 157 -38.1943 158 -37.2603 159 -37.3897 160 -36.9302
161 -37.2543 162 -37.3165 163 -37.4053 164 -37.5596 165 -37.4221
166 -38.2658 167 -38.1002 168 -37.2350 169 -37.7044 170 -37.3934
171 -37.4188 172 -37.6021 173 -37.7066 174 -38.0141 175 -37.8489
176 -38.1597 177 -38.2483 178 -37.2557 179 -37.6630 180 -37.3589
181 -37.1901 182 -37.8502 183 -38.0914 184 -38.1688 185 -37.7281
186 -38.3171 187 -38.3526 188 -37.6919 189 -37.7399 190 -37.5881
191 -37.8051 192 -36.8760 193 -37.0325 194 -37.3292 195 -37.5687
196 -39.8316 197 -36.8048
E-fermi : -0.3742 XC(G=0): -7.3714 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9678 2.00000
2 -22.6529 2.00000
3 -22.6261 2.00000
4 -22.6031 2.00000
5 -22.5858 2.00000
6 -22.5700 2.00000
7 -22.5507 2.00000
8 -22.5214 2.00000
9 -22.4413 2.00000
10 -22.4213 2.00000
11 -22.3783 2.00000
12 -22.3689 2.00000
13 -22.3301 2.00000
14 -22.2514 2.00000
15 -22.1986 2.00000
16 -22.0860 2.00000
17 -22.0648 2.00000
18 -21.9604 2.00000
19 -21.9079 2.00000
20 -21.8716 2.00000
21 -21.8637 2.00000
22 -21.8441 2.00000
23 -21.7766 2.00000
24 -21.7173 2.00000
25 -21.4767 2.00000
26 -20.2659 2.00000
27 -19.9165 2.00000
28 -19.8703 2.00000
29 -19.8525 2.00000
30 -19.7448 2.00000
31 -19.7063 2.00000
32 -19.6960 2.00000
33 -19.6667 2.00000
34 -19.6222 2.00000
35 -19.3536 2.00000
36 -18.1547 2.00000
37 -18.0704 2.00000
38 -17.9436 2.00000
39 -17.9055 2.00000
40 -17.7188 2.00000
41 -17.2702 2.00000
42 -17.1074 2.00000
43 -17.0897 2.00000
44 -16.9598 2.00000
45 -16.8777 2.00000
46 -16.8190 2.00000
47 -16.7437 2.00000
48 -16.6652 2.00000
49 -16.5639 2.00000
50 -16.3913 2.00000
51 -16.0051 2.00000
52 -15.9270 2.00000
53 -15.8353 2.00000
54 -15.7280 2.00000
55 -15.5934 2.00000
56 -15.3382 2.00000
57 -15.2668 2.00000
58 -15.2201 2.00000
59 -15.0405 2.00000
60 -14.9766 2.00000
61 -14.9611 2.00000
62 -14.7628 2.00000
63 -14.7331 2.00000
64 -14.6976 2.00000
65 -14.3976 2.00000
66 -14.3279 2.00000
67 -14.2636 2.00000
68 -14.1972 2.00000
69 -14.1748 2.00000
70 -14.1512 2.00000
71 -14.0619 2.00000
72 -14.0046 2.00000
73 -13.9617 2.00000
74 -13.9490 2.00000
75 -13.8995 2.00000
76 -13.8375 2.00000
77 -13.6928 2.00000
78 -13.6328 2.00000
79 -13.4704 2.00000
80 -13.3647 2.00000
81 -13.0192 2.00000
82 -12.8944 2.00000
83 -12.8723 2.00000
84 -12.7542 2.00000
85 -12.6360 2.00000
86 -12.5357 2.00000
87 -12.5197 2.00000
88 -12.4818 2.00000
89 -12.4248 2.00000
90 -12.2642 2.00000
91 -12.1544 2.00000
92 -11.9861 2.00000
93 -11.9350 2.00000
94 -11.7145 2.00000
95 -11.6729 2.00000
96 -11.5930 2.00000
97 -11.4456 2.00000
98 -11.4261 2.00000
99 -11.3075 2.00000
100 -11.1795 2.00000
101 -11.1437 2.00000
102 -11.0479 2.00000
103 -11.0208 2.00000
104 -10.9724 2.00000
105 -10.9515 2.00000
106 -10.8743 2.00000
107 -10.8123 2.00000
108 -10.6689 2.00000
109 -10.6255 2.00000
110 -10.5480 2.00000
111 -10.5259 2.00000
112 -10.5048 2.00000
113 -10.3964 2.00000
114 -10.3515 2.00000
115 -10.3115 2.00000
116 -10.2510 2.00000
117 -10.2425 2.00000
118 -10.1755 2.00000
119 -10.1631 2.00000
120 -10.0745 2.00000
121 -10.0366 2.00000
122 -9.9800 2.00000
123 -9.8967 2.00000
124 -9.7789 2.00000
125 -9.6868 2.00000
126 -9.5519 2.00000
127 -9.4514 2.00000
128 -9.3966 2.00000
129 -9.3070 2.00000
130 -9.1935 2.00000
131 -9.1529 2.00000
132 -9.0941 2.00000
133 -9.0761 2.00000
134 -9.0213 2.00000
135 -8.9234 2.00000
136 -8.8407 2.00000
137 -8.7927 2.00000
138 -8.7793 2.00000
139 -8.7581 2.00000
140 -8.6854 2.00000
141 -8.6677 2.00000
142 -8.4404 2.00000
143 -8.3794 2.00000
144 -8.3235 2.00000
145 -8.2600 2.00000
146 -8.1218 2.00000
147 -8.0842 2.00000
148 -8.0537 2.00000
149 -7.9952 2.00000
150 -7.8791 2.00000
151 -7.8405 2.00000
152 -7.8174 2.00000
153 -7.7712 2.00000
154 -7.7559 2.00000
155 -7.6850 2.00000
156 -7.6430 2.00000
157 -7.5979 2.00000
158 -7.5488 2.00000
159 -7.5054 2.00000
160 -7.3974 2.00000
161 -7.3693 2.00000
162 -7.3188 2.00000
163 -7.2769 2.00000
164 -7.1930 2.00000
165 -7.1741 2.00000
166 -7.1372 2.00000
167 -7.1158 2.00000
168 -7.1043 2.00000
169 -7.0924 2.00000
170 -7.0799 2.00000
171 -7.0299 2.00000
172 -7.0072 2.00000
173 -6.9978 2.00000
174 -6.9751 2.00000
175 -6.9382 2.00000
176 -6.9115 2.00000
177 -6.8865 2.00000
178 -6.8645 2.00000
179 -6.8286 2.00000
180 -6.7951 2.00000
181 -6.7883 2.00000
182 -6.7717 2.00000
183 -6.7210 2.00000
184 -6.7149 2.00000
185 -6.6689 2.00000
186 -6.6644 2.00000
187 -6.6360 2.00000
188 -6.6170 2.00000
189 -6.5661 2.00000
190 -6.5496 2.00000
191 -6.5027 2.00000
192 -6.4557 2.00000
193 -6.4350 2.00000
194 -6.4176 2.00000
195 -6.3751 2.00000
196 -6.3577 2.00000
197 -6.3535 2.00000
198 -6.3333 2.00000
199 -6.3139 2.00000
200 -6.2680 2.00000
201 -6.2481 2.00000
202 -6.2039 2.00000
203 -6.1708 2.00000
204 -6.1567 2.00000
205 -6.1238 2.00000
206 -6.1016 2.00000
207 -6.0850 2.00000
208 -6.0742 2.00000
209 -6.0274 2.00000
210 -5.9999 2.00000
211 -5.9816 2.00000
212 -5.9710 2.00000
213 -5.9265 2.00000
214 -5.9174 2.00000
215 -5.8923 2.00000
216 -5.8845 2.00000
217 -5.8677 2.00000
218 -5.8447 2.00000
219 -5.8270 2.00000
220 -5.8017 2.00000
221 -5.7768 2.00000
222 -5.7481 2.00000
223 -5.7283 2.00000
224 -5.6881 2.00000
225 -5.6697 2.00000
226 -5.6592 2.00000
227 -5.6147 2.00000
228 -5.5940 2.00000
229 -5.5521 2.00000
230 -5.5273 2.00000
231 -5.5078 2.00000
232 -5.4960 2.00000
233 -5.4937 2.00000
234 -5.4367 2.00000
235 -5.4250 2.00000
236 -5.3773 2.00000
237 -5.3543 2.00000
238 -5.3321 2.00000
239 -5.3023 2.00000
240 -5.2830 2.00000
241 -5.2596 2.00000
242 -5.2284 2.00000
243 -5.2154 2.00000
244 -5.1858 2.00000
245 -5.1655 2.00000
246 -5.1535 2.00000
247 -5.0938 2.00000
248 -5.0813 2.00000
249 -5.0669 2.00000
250 -5.0576 2.00000
251 -5.0306 2.00000
252 -4.9870 2.00000
253 -4.9548 2.00000
254 -4.9398 2.00000
255 -4.9104 2.00000
256 -4.8927 2.00000
257 -4.8276 2.00000
258 -4.8173 2.00000
259 -4.7898 2.00000
260 -4.7580 2.00000
261 -4.7463 2.00000
262 -4.7090 2.00000
263 -4.6680 2.00000
264 -4.6172 2.00000
265 -4.6020 2.00000
266 -4.5350 2.00000
267 -4.4617 2.00000
268 -4.3728 2.00000
269 -4.3262 2.00000
270 -4.2903 2.00000
271 -4.2656 2.00000
272 -4.1253 2.00000
273 -4.1198 2.00000
274 -4.0868 2.00000
275 -4.0582 2.00000
276 -3.9698 2.00000
277 -3.9663 2.00000
278 -3.8411 2.00000
279 -3.7879 2.00000
280 -3.6846 2.00000
281 -3.5759 2.00000
282 -3.5356 2.00000
283 -3.4301 2.00000
284 -3.4142 2.00000
285 -3.4022 2.00000
286 -3.3866 2.00000
287 -3.2540 2.00000
288 -3.1113 2.00000
289 -3.0418 2.00000
290 -2.9649 2.00000
291 -2.9148 2.00000
292 -2.8796 2.00000
293 -2.8467 2.00000
294 -2.8444 2.00000
295 -2.8256 2.00000
296 -2.7904 2.00000
297 -2.7586 2.00000
298 -2.7296 2.00000
299 -2.7193 2.00000
300 -2.6557 2.00000
301 -2.6093 2.00000
302 -2.6057 2.00000
303 -2.5770 2.00000
304 -2.5388 2.00000
305 -2.4914 2.00000
306 -2.4708 2.00000
307 -2.4506 2.00000
308 -2.3694 2.00000
309 -2.3559 2.00000
310 -2.3497 2.00000
311 -2.3309 2.00000
312 -2.2984 2.00000
313 -2.2760 2.00000
314 -2.2679 2.00000
315 -2.2133 2.00000
316 -2.1984 2.00000
317 -2.1657 2.00000
318 -2.0526 2.00000
319 -1.9671 2.00000
320 -1.9183 2.00000
321 -1.8748 2.00000
322 -1.8397 2.00000
323 -1.8278 2.00000
324 -1.7921 2.00000
325 -1.7822 2.00000
326 -1.7691 2.00000
327 -1.7533 2.00000
328 -1.7224 2.00000
329 -1.6618 2.00000
330 -1.6231 2.00000
331 -1.6167 2.00000
332 -1.5372 2.00000
333 -1.5255 2.00000
334 -1.4821 2.00000
335 -1.4764 2.00000
336 -1.4481 2.00000
337 -1.4274 2.00000
338 -1.3897 2.00000
339 -1.3769 2.00000
340 -1.2960 2.00000
341 -1.1846 2.00000
342 -0.8812 2.00198
343 -0.7061 2.04068
344 -0.6290 2.07022
345 -0.5316 1.97318
346 -0.5126 1.91394
347 0.5090 -0.00000
348 0.6131 -0.00000
349 0.8117 -0.00000
350 0.8704 -0.00000
351 1.0486 -0.00000
352 1.1787 -0.00000
353 1.6291 -0.00000
354 1.6435 -0.00000
355 1.7930 -0.00000
356 1.8170 -0.00000
357 1.8695 -0.00000
358 1.9352 -0.00000
359 1.9517 -0.00000
360 2.1380 -0.00000
361 2.1993 -0.00000
362 2.7069 -0.00000
363 2.9420 -0.00000
364 3.0383 -0.00000
365 3.0494 -0.00000
366 3.0995 -0.00000
367 3.1909 -0.00000
368 3.2113 -0.00000
369 3.2489 -0.00000
370 3.3315 -0.00000
371 3.3455 -0.00000
372 3.3824 -0.00000
373 3.4093 -0.00000
374 3.4982 -0.00000
375 3.5700 -0.00000
376 3.5742 -0.00000
377 3.6128 -0.00000
378 3.6363 -0.00000
379 3.7140 -0.00000
380 3.8039 -0.00000
381 3.8410 -0.00000
382 4.0166 -0.00000
383 4.1016 -0.00000
384 4.2002 -0.00000
385 4.4292 -0.00000
386 4.5930 -0.00000
387 4.6209 -0.00000
388 4.6511 -0.00000
389 4.6746 -0.00000
390 4.6933 -0.00000
391 4.7488 -0.00000
392 4.7769 -0.00000
393 4.8189 -0.00000
394 4.8470 -0.00000
395 4.8922 -0.00000
396 4.9659 0.00000
397 4.9821 0.00000
398 5.0080 0.00000
399 5.0280 0.00000
400 5.0541 0.00000
401 5.0727 0.00000
402 5.1214 0.00000
403 5.1326 0.00000
404 5.1633 0.00000
405 5.2456 0.00000
406 5.2772 0.00000
407 5.4036 0.00000
408 5.4519 0.00000
409 5.4998 0.00000
410 5.5628 0.00000
411 5.6377 0.00000
412 5.7002 0.00000
413 5.7370 0.00000
414 5.8323 0.00000
415 5.9070 0.00000
416 5.9801 0.00000
417 6.0186 0.00000
418 6.1157 0.00000
419 6.1828 0.00000
420 6.2059 0.00000
421 6.2491 0.00000
422 6.3065 0.00000
423 6.3582 0.00000
424 6.3910 0.00000
425 6.4024 0.00000
426 6.4619 0.00000
427 6.5460 0.00000
428 6.5932 0.00000
429 6.6276 0.00000
430 6.7029 0.00000
431 6.7306 0.00000
432 6.7480 0.00000
433 6.7642 0.00000
434 6.8134 0.00000
435 6.8227 0.00000
436 6.8798 0.00000
437 6.9168 0.00000
438 6.9482 0.00000
439 6.9696 0.00000
440 7.0177 0.00000
441 7.0343 0.00000
442 7.0614 0.00000
443 7.1097 0.00000
444 7.1630 0.00000
445 7.1708 0.00000
446 7.2048 0.00000
447 7.2269 0.00000
448 7.2567 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.400 -0.004
-0.003 -0.005 -0.003 0.002 -4.289 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.612 0.013 -0.004
0.007 0.009 -0.008 8.400 -0.004 0.013 -18.579 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.108 -4.348 -0.453 -0.030 -0.316 -0.106 -0.003 -0.070
-4.348 2.227 0.286 0.052 0.241 0.067 0.003 0.046
-0.453 0.286 1.885 -0.199 0.247 0.204 -0.039 0.035
-0.030 0.052 -0.199 1.396 0.207 -0.039 0.118 0.027
-0.316 0.241 0.247 0.207 1.526 0.035 0.027 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 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 900.29908 900.29908 900.29908
Ewald -3822.32860 76.19429 -2991.91275 -215.49497 2267.13834 1109.72559
Hartree 5987.89943 9646.34301 6508.78596 -330.72521 1150.04473 201.41558
E(xc) -2772.42216 -2774.28696 -2772.07161 0.96971 5.88444 4.87623
Local -10800.43421-18449.30196-12210.34040 572.39916 -3344.15498 -1231.94088
n-local -1259.93281 -1258.54717 -1257.67302 -7.98988 0.25324 -5.19553
augment 137.08573 139.34755 140.84319 -0.37087 2.24658 0.25949
Kinetic 11610.12511 11702.79791 11661.96996 -17.84839 -85.59250 -74.78901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7084338 -17.1542534 -20.0995946 0.9395445 -4.1801597 4.3514754
in kB -12.9178764 -11.2437410 -13.1742624 0.6158236 -2.7398822 2.8521709
external PRESSURE = -12.4452933 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.137E+02 -.765E+02 0.528E+02 0.149E+02 0.788E+02 -.354E+01 -.113E+01 -.227E+01 -.285E-03 0.286E-02 -.669E-03
-.556E+02 0.705E+02 -.957E+02 0.561E+02 -.711E+02 0.963E+02 -.526E+00 0.662E+00 -.582E+00 -.101E-02 0.428E-03 -.662E-04
-.514E+02 -.251E+02 -.191E+02 0.520E+02 0.261E+02 0.189E+02 -.593E+00 -.104E+01 0.214E+00 -.840E-03 0.126E-02 -.843E-03
-.288E+02 -.306E+01 -.380E+01 0.324E+02 0.390E+01 0.645E+01 -.355E+01 -.856E+00 -.263E+01 -.657E-03 0.950E-03 -.508E-03
-.538E+02 -.754E+02 -.544E+01 0.539E+02 0.788E+02 0.377E+01 -.145E+00 -.338E+01 0.168E+01 0.400E-05 0.196E-02 -.521E-03
-.593E+02 -.805E+01 0.150E+01 0.587E+02 0.853E+01 -.263E+01 0.537E+00 -.495E+00 0.115E+01 0.463E-03 0.182E-02 0.112E-02
-.395E+02 0.109E+03 -.436E+02 0.391E+02 -.110E+03 0.434E+02 0.446E+00 0.106E+01 0.279E+00 0.451E-03 0.114E-02 0.174E-02
-.359E+02 0.148E+03 -.125E+03 0.357E+02 -.151E+03 0.126E+03 0.235E+00 0.292E+01 -.119E+01 -.646E-03 0.622E-03 0.370E-03
-.930E+01 0.687E+02 0.265E+02 0.677E+01 -.695E+02 -.299E+02 0.252E+01 0.789E+00 0.347E+01 0.602E-03 0.941E-03 0.240E-02
-.440E+02 0.234E+02 0.220E+02 0.411E+02 -.254E+02 -.248E+02 0.288E+01 0.195E+01 0.287E+01 0.889E-04 -.580E-03 0.208E-02
-.331E+02 0.232E+02 0.888E+01 0.344E+02 -.207E+02 -.336E+01 -.131E+01 -.252E+01 -.553E+01 -.964E-03 0.894E-04 0.794E-03
-.967E+02 -.435E+02 0.116E+03 0.982E+02 0.442E+02 -.118E+03 -.152E+01 -.693E+00 0.129E+01 -.177E-02 -.111E-02 0.377E-03
-.606E+02 -.901E+02 0.923E+02 0.626E+02 0.915E+02 -.929E+02 -.195E+01 -.145E+01 0.601E+00 -.193E-02 -.143E-02 0.647E-03
0.364E+02 -.363E+01 0.101E+03 -.365E+02 0.390E+00 -.107E+03 0.999E-01 0.325E+01 0.673E+01 -.124E-02 -.755E-03 0.115E-04
0.147E+03 0.606E+02 -.495E+01 -.148E+03 -.612E+02 0.600E+01 0.135E+01 0.621E+00 -.105E+01 -.503E-03 0.169E-03 0.154E-03
0.129E+03 0.996E+02 0.471E+01 -.130E+03 -.101E+03 -.469E+01 0.147E+01 0.897E+00 -.143E-01 0.608E-04 0.705E-03 -.300E-03
-.129E+02 -.720E+02 0.710E+02 0.165E+02 0.786E+02 -.693E+02 -.361E+01 -.654E+01 -.173E+01 -.115E-02 -.125E-02 0.655E-03
-.103E+03 0.932E+01 0.626E+02 0.105E+03 -.109E+02 -.629E+02 -.196E+01 0.161E+01 0.274E+00 -.154E-02 -.859E-03 0.130E-02
-.140E+03 -.172E+02 0.234E+02 0.142E+03 0.168E+02 -.237E+02 -.224E+01 0.413E+00 0.333E+00 -.509E-03 -.178E-03 0.161E-02
-.265E+02 -.296E+01 0.364E+02 0.239E+02 -.239E+01 -.395E+02 0.252E+01 0.535E+01 0.314E+01 0.369E-03 0.212E-03 0.155E-02
0.622E+02 -.838E+02 0.130E+02 -.636E+02 0.847E+02 -.122E+02 0.144E+01 -.823E+00 -.719E+00 0.527E-03 -.106E-02 0.748E-03
0.915E+02 -.600E+02 0.641E+02 -.935E+02 0.601E+02 -.641E+02 0.200E+01 -.532E-01 0.513E-01 -.687E-03 -.185E-02 0.474E-03
-.337E+02 -.170E+02 -.257E+02 0.346E+02 0.205E+02 0.280E+02 -.913E+00 -.353E+01 -.233E+01 -.116E-02 -.186E-02 -.183E-02
-.427E+02 0.294E+02 -.464E+02 0.437E+02 -.294E+02 0.474E+02 -.953E+00 -.419E-01 -.919E+00 0.159E-03 -.118E-02 -.755E-03
0.352E+02 -.465E+02 -.109E+02 -.356E+02 0.476E+02 0.113E+02 0.476E+00 -.110E+01 -.343E+00 0.481E-03 -.875E-03 -.526E-03
-.295E+02 -.306E+02 -.231E+02 0.311E+02 0.335E+02 0.260E+02 -.155E+01 -.295E+01 -.297E+01 0.182E-02 -.331E-02 0.493E-03
0.106E+03 -.640E+02 -.305E+01 -.108E+03 0.658E+02 0.178E+01 0.231E+01 -.179E+01 0.126E+01 0.350E-03 0.846E-03 -.232E-03
0.984E+02 -.193E+02 -.290E+02 -.993E+02 0.193E+02 0.282E+02 0.891E+00 0.375E-03 0.757E+00 0.360E-03 0.753E-03 -.231E-03
0.289E+02 0.527E+02 -.659E+02 -.285E+02 -.539E+02 0.658E+02 -.392E+00 0.125E+01 0.123E+00 0.236E-03 0.363E-03 -.233E-03
-.468E+02 0.831E+02 -.772E+02 0.492E+02 -.852E+02 0.789E+02 -.247E+01 0.214E+01 -.167E+01 0.315E-03 -.256E-03 -.384E-03
0.832E+02 0.264E+02 -.408E+02 -.853E+02 -.294E+02 0.383E+02 0.203E+01 0.299E+01 0.249E+01 0.786E-03 0.648E-03 0.301E-03
0.646E+02 0.187E+02 -.499E+02 -.658E+02 -.224E+02 0.482E+02 0.126E+01 0.372E+01 0.175E+01 0.118E-02 -.695E-03 -.825E-04
0.788E+02 -.552E+02 -.596E+02 -.746E+02 0.607E+02 0.604E+02 -.416E+01 -.549E+01 -.876E+00 0.986E-03 0.862E-03 -.246E-03
0.264E+02 0.602E+02 -.142E+03 -.260E+02 -.615E+02 0.144E+03 -.409E+00 0.133E+01 -.251E+01 0.248E-03 0.597E-03 -.711E-03
-.402E+02 0.554E+02 -.125E+03 0.412E+02 -.559E+02 0.127E+03 -.107E+01 0.467E+00 -.147E+01 0.671E-03 0.195E-02 -.124E-02
0.706E+02 0.128E+02 -.318E+01 -.760E+02 -.175E+02 0.293E+01 0.538E+01 0.470E+01 0.249E+00 0.811E-03 0.458E-03 -.116E-04
0.117E+03 -.854E+02 0.766E+02 -.117E+03 0.881E+02 -.788E+02 0.626E+00 -.263E+01 0.217E+01 0.175E-02 0.607E-03 0.441E-03
0.134E+03 -.802E+02 0.648E+02 -.136E+03 0.811E+02 -.668E+02 0.107E+01 -.971E+00 0.206E+01 0.100E-02 -.118E-03 0.456E-03
-.420E+02 -.759E+01 -.551E+02 0.436E+02 0.981E+01 0.615E+02 -.169E+01 -.222E+01 -.640E+01 0.809E-03 0.141E-03 0.172E-03
-.163E+03 0.376E+01 0.230E+01 0.165E+03 -.440E+01 -.344E+01 -.203E+01 0.646E+00 0.116E+01 -.138E-02 -.255E-03 0.835E-04
-.189E+03 -.174E+02 -.245E+02 0.191E+03 0.170E+02 0.246E+02 -.217E+01 0.387E+00 -.112E+00 -.167E-02 -.656E-03 0.873E-03
-.772E+02 -.294E+02 0.193E+02 0.765E+02 0.284E+02 -.258E+02 0.701E+00 0.100E+01 0.650E+01 0.988E-03 -.382E-03 0.105E-02
0.799E+02 -.498E+02 -.397E+02 -.813E+02 0.503E+02 0.404E+02 0.141E+01 -.492E+00 -.648E+00 0.322E-02 -.244E-03 -.318E-04
0.129E+03 -.901E+01 -.149E+02 -.131E+03 0.925E+01 0.146E+02 0.213E+01 -.244E+00 0.313E+00 0.228E-02 -.357E-03 -.139E-02
-.299E+02 -.871E+01 -.358E+02 0.297E+02 0.107E+02 0.396E+02 0.251E+00 -.199E+01 -.388E+01 0.324E-02 0.182E-02 -.161E-02
0.483E+02 0.300E+02 0.846E+01 -.492E+02 -.303E+02 -.747E+01 0.852E+00 0.309E+00 -.100E+01 0.924E-03 -.796E-03 -.883E-03
-.515E+02 -.612E+02 0.582E+02 0.521E+02 0.622E+02 -.577E+02 -.612E+00 -.961E+00 -.459E+00 0.369E-03 -.882E-03 -.577E-03
-.399E+02 -.480E+02 0.125E+02 0.392E+02 0.487E+02 -.846E+01 0.762E+00 -.687E+00 -.408E+01 0.331E-03 -.102E-02 -.251E-02
-.102E+03 -.792E+02 0.992E+02 0.104E+03 0.811E+02 -.994E+02 -.243E+01 -.184E+01 0.147E+00 0.170E-03 -.961E-03 0.474E-03
-.191E+02 -.187E+02 0.922E+02 0.199E+02 0.187E+02 -.928E+02 -.784E+00 0.462E-01 0.626E+00 0.748E-03 -.130E-02 0.842E-03
0.114E+03 0.448E+02 0.799E+02 -.115E+03 -.454E+02 -.802E+02 0.886E+00 0.693E+00 0.307E+00 0.990E-03 -.655E-03 0.666E-03
0.138E+03 0.828E+02 0.265E+02 -.140E+03 -.850E+02 -.262E+02 0.258E+01 0.225E+01 -.284E+00 0.301E-03 -.779E-03 0.213E-03
0.738E+02 0.291E+02 0.629E+02 -.726E+02 -.302E+02 -.665E+02 -.123E+01 0.116E+01 0.360E+01 -.850E-03 -.129E-02 0.115E-02
-.180E+02 -.444E+02 0.135E+02 0.170E+02 0.478E+02 -.180E+02 0.102E+01 -.342E+01 0.450E+01 -.104E-03 -.233E-02 0.205E-03
0.373E+02 -.159E+02 -.691E+02 -.390E+02 0.176E+02 0.748E+02 0.169E+01 -.175E+01 -.572E+01 -.658E-04 -.154E-02 0.227E-03
0.161E+03 0.213E+02 0.450E+01 -.163E+03 -.221E+02 -.601E+01 0.242E+01 0.726E+00 0.150E+01 0.209E-02 -.835E-03 -.278E-03
0.157E+03 0.153E+02 -.282E+02 -.158E+03 -.159E+02 0.279E+02 0.153E+01 0.613E+00 0.231E+00 0.172E-02 -.392E-03 -.286E-03
-.154E+02 -.386E+02 -.261E+02 0.172E+02 0.368E+02 0.188E+02 -.175E+01 0.179E+01 0.727E+01 0.548E-03 -.650E-03 -.545E-03
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.172E+01 -.714E+00 -.869E+00 -.545E-03 -.112E-02 0.258E-03
-.144E+03 -.393E+02 -.993E+02 0.147E+03 0.391E+02 0.997E+02 -.228E+01 0.272E+00 -.336E+00 -.748E-03 -.196E-02 -.586E-03
0.217E+01 -.261E+02 -.162E+02 -.816E+01 0.296E+02 0.186E+02 0.599E+01 -.347E+01 -.244E+01 0.613E-03 0.105E-02 -.609E-04
0.371E+02 -.375E+02 0.104E+03 -.376E+02 0.381E+02 -.106E+03 0.459E+00 -.534E+00 0.263E+01 0.149E-02 0.967E-03 0.447E-03
0.969E+02 -.621E+02 0.127E+03 -.978E+02 0.630E+02 -.128E+03 0.884E+00 -.923E+00 0.110E+01 0.130E-02 0.122E-02 0.364E-03
0.312E+02 0.402E+02 0.480E+02 -.276E+02 -.441E+02 -.510E+02 -.364E+01 0.388E+01 0.304E+01 0.109E-02 0.982E-03 -.115E-03
-.169E+02 0.502E+02 -.114E+03 0.169E+02 -.500E+02 0.115E+03 0.396E-01 -.200E+00 -.919E+00 0.647E-03 0.861E-03 -.417E-04
-.756E+02 0.535E+02 -.948E+02 0.766E+02 -.543E+02 0.959E+02 -.979E+00 0.791E+00 -.114E+01 0.112E-02 0.586E-03 -.484E-04
0.558E+02 -.221E+01 0.403E+02 -.574E+02 0.491E+01 -.375E+02 0.166E+01 -.269E+01 -.282E+01 0.942E-04 0.224E-02 0.466E-03
0.826E+02 0.513E+02 0.436E+02 -.837E+02 -.518E+02 -.432E+02 0.111E+01 0.567E+00 -.403E+00 -.667E-03 0.207E-02 0.158E-03
-.304E+02 -.226E+02 0.199E+02 0.305E+02 0.236E+02 -.192E+02 -.161E+00 -.942E+00 -.664E+00 -.996E-03 0.104E-02 0.205E-03
0.396E+02 -.972E+01 0.202E+02 -.420E+02 0.115E+02 -.172E+02 0.242E+01 -.175E+01 -.308E+01 0.474E-03 0.140E-02 -.986E-04
-.116E+03 -.439E+02 -.411E+01 0.119E+03 0.460E+02 0.403E+01 -.264E+01 -.210E+01 0.886E-01 -.967E-03 0.228E-03 -.309E-03
-.797E+02 0.186E+02 -.187E+02 0.808E+02 -.184E+02 0.183E+02 -.109E+01 -.260E+00 0.355E+00 -.107E-02 0.830E-04 -.118E-02
0.582E+02 0.922E+02 0.309E+00 -.587E+02 -.930E+02 -.104E+01 0.565E+00 0.748E+00 0.723E+00 -.587E-03 0.128E-02 -.936E-03
0.139E+03 0.959E+02 0.384E+02 -.141E+03 -.976E+02 -.386E+02 0.239E+01 0.175E+01 0.183E+00 -.178E-03 0.190E-02 -.645E-03
-.739E+01 0.749E+02 0.306E+01 0.984E+01 -.772E+02 -.575E+01 -.246E+01 0.224E+01 0.268E+01 -.824E-03 0.201E-02 -.487E-03
-.526E+02 0.452E+02 -.420E+02 0.538E+02 -.481E+02 0.390E+02 -.118E+01 0.289E+01 0.293E+01 -.277E-02 0.305E-03 -.443E-03
-.194E+02 0.118E+01 -.745E+02 0.164E+02 0.414E+01 0.766E+02 0.298E+01 -.533E+01 -.210E+01 -.793E-03 0.266E-03 -.647E-03
0.766E+02 0.652E+02 0.533E+02 -.783E+02 -.668E+02 -.547E+02 0.178E+01 0.162E+01 0.147E+01 0.830E-03 0.695E-03 0.922E-05
0.713E+02 0.624E+02 0.147E+02 -.734E+02 -.632E+02 -.150E+02 0.209E+01 0.801E+00 0.336E+00 0.468E-03 -.619E-03 0.131E-04
-.752E+02 0.335E+02 -.643E+02 0.785E+02 -.401E+02 0.630E+02 -.328E+01 0.659E+01 0.132E+01 -.244E-03 -.187E-02 -.368E-03
-.144E+03 -.657E+02 -.144E+03 0.146E+03 0.668E+02 0.145E+03 -.171E+01 -.118E+01 -.883E+00 -.806E-03 -.131E-02 -.777E-03
-.154E+03 -.238E+02 -.147E+03 0.157E+03 0.238E+02 0.148E+03 -.255E+01 -.108E+00 -.147E+01 -.110E-02 -.498E-03 -.800E-03
-.474E+02 -.547E+02 0.332E+02 0.445E+02 0.546E+02 -.371E+02 0.298E+01 0.131E+00 0.390E+01 0.779E-03 -.880E-03 -.505E-03
0.729E+00 -.710E+02 -.459E+02 -.682E-01 0.722E+02 0.480E+02 -.663E+00 -.121E+01 -.202E+01 0.140E-04 -.193E-02 0.399E-03
0.118E+03 0.188E+01 0.130E+02 -.120E+03 -.298E+01 -.123E+02 0.202E+01 0.109E+01 -.766E+00 -.670E-04 -.489E-03 -.118E-02
-.224E+02 0.853E+01 0.830E+02 0.261E+02 -.120E+02 -.794E+02 -.369E+01 0.349E+01 -.363E+01 0.296E-03 0.362E-04 -.762E-03
-.839E+02 -.705E+02 0.156E+03 0.855E+02 0.711E+02 -.158E+03 -.161E+01 -.615E+00 0.142E+01 0.295E-04 0.844E-04 -.686E-03
-.135E+03 -.555E+02 0.683E+02 0.138E+03 0.554E+02 -.684E+02 -.318E+01 0.178E+00 0.123E+00 -.280E-03 -.250E-03 -.518E-03
0.405E+02 -.231E+02 0.549E+02 -.411E+02 0.275E+02 -.574E+02 0.551E+00 -.441E+01 0.249E+01 -.484E-04 0.121E-02 -.197E-03
0.932E+01 -.265E+02 -.191E+02 -.100E+02 0.280E+02 0.190E+02 0.680E+00 -.151E+01 0.561E-01 0.372E-03 0.529E-03 -.770E-04
-.760E+02 0.759E+01 0.111E+03 0.761E+02 -.671E+01 -.112E+03 -.783E-01 -.886E+00 0.141E+01 0.532E-03 0.555E-03 -.788E-03
-.154E+02 -.255E+02 0.971E+02 0.131E+02 0.295E+02 -.987E+02 0.231E+01 -.401E+01 0.159E+01 0.607E-03 0.206E-03 -.779E-03
-.132E+03 0.542E+02 0.167E+03 0.133E+03 -.548E+02 -.170E+03 -.880E+00 0.589E+00 0.299E+01 0.106E-02 -.237E-03 -.307E-03
-.105E+03 0.536E+02 0.795E+02 0.106E+03 -.544E+02 -.802E+02 -.506E+00 0.727E+00 0.706E+00 0.745E-03 -.171E-03 -.250E-04
-.451E+02 -.301E+01 -.802E+02 0.453E+02 0.270E+01 0.811E+02 -.221E+00 0.322E+00 -.852E+00 0.288E-03 -.416E-04 0.849E-03
0.239E+02 -.376E+02 -.136E+03 -.255E+02 0.385E+02 0.139E+03 0.162E+01 -.867E+00 -.271E+01 0.191E-04 0.921E-03 0.214E-04
-.176E+02 0.207E+02 -.455E+02 0.199E+02 -.244E+02 0.466E+02 -.226E+01 0.362E+01 -.112E+01 0.525E-03 -.529E-03 0.104E-02
-.280E+02 0.702E+02 0.374E+02 0.306E+02 -.732E+02 -.350E+02 -.253E+01 0.304E+01 -.235E+01 0.154E-02 -.110E-02 -.122E-02
0.405E+02 -.341E+02 0.623E+02 -.437E+02 0.390E+02 -.646E+02 0.316E+01 -.491E+01 0.235E+01 0.944E-03 -.101E-02 0.511E-03
0.658E+02 0.830E+02 0.157E+03 -.664E+02 -.846E+02 -.158E+03 0.618E+00 0.164E+01 0.114E+01 -.415E-03 -.193E-02 -.133E-02
0.837E+02 0.473E+02 0.161E+03 -.847E+02 -.481E+02 -.163E+03 0.998E+00 0.843E+00 0.174E+01 0.654E-04 -.350E-02 -.154E-02
0.185E+02 0.142E+02 0.301E+02 -.142E+02 -.197E+02 -.288E+02 -.433E+01 0.552E+01 -.133E+01 0.165E-02 -.247E-02 0.763E-03
-.859E+01 -.111E+03 -.662E+02 0.890E+01 0.113E+03 0.674E+02 -.310E+00 -.191E+01 -.128E+01 0.241E-02 -.677E-03 0.285E-02
-.450E+02 -.960E+02 -.716E+02 0.459E+02 0.967E+02 0.730E+02 -.919E+00 -.687E+00 -.138E+01 0.139E-02 0.608E-03 0.215E-02
0.634E+02 -.477E+01 0.325E+02 -.674E+02 0.671E+01 -.390E+02 0.405E+01 -.193E+01 0.650E+01 -.106E-02 0.256E-03 -.155E-02
0.112E+03 -.486E+02 -.875E+02 -.114E+03 0.496E+02 0.894E+02 0.188E+01 -.994E+00 -.190E+01 -.350E-02 0.190E-02 0.180E-03
0.108E+03 -.737E+02 -.423E+02 -.109E+03 0.744E+02 0.419E+02 0.974E+00 -.691E+00 0.333E+00 -.254E-02 0.954E-03 0.607E-03
0.450E+02 -.433E+02 0.299E+02 -.463E+02 0.441E+02 -.317E+02 0.128E+01 -.845E+00 0.178E+01 -.123E-02 -.340E-03 -.134E-02
-.272E+02 0.448E+02 0.587E+02 0.269E+02 -.446E+02 -.598E+02 0.312E+00 -.217E+00 0.109E+01 0.110E-02 -.181E-02 -.278E-02
-.612E+02 0.708E+02 0.537E+02 0.622E+02 -.713E+02 -.549E+02 -.107E+01 0.465E+00 0.123E+01 0.125E-02 -.142E-02 -.373E-02
0.108E+03 0.494E+01 0.640E+02 -.113E+03 -.477E+01 -.655E+02 0.487E+01 -.175E+00 0.151E+01 0.280E-03 0.151E-02 0.453E-03
-.129E+03 0.355E+02 -.932E+01 0.138E+03 -.367E+02 0.827E+01 -.827E+01 0.118E+01 0.105E+01 0.216E-03 0.104E-02 0.142E-02
-.409E+02 0.390E+02 0.505E+02 0.427E+02 -.406E+02 -.536E+02 -.179E+01 0.162E+01 0.309E+01 0.560E-03 -.234E-02 -.999E-04
0.826E+02 -.720E+02 -.121E+03 -.837E+02 0.744E+02 0.125E+03 0.110E+01 -.248E+01 -.473E+01 0.705E-03 0.809E-03 -.119E-03
-.974E+02 -.144E+02 0.728E+02 0.101E+03 0.133E+02 -.752E+02 -.356E+01 0.106E+01 0.238E+01 0.113E-02 -.132E-02 -.187E-02
0.709E+02 0.192E+01 -.741E+02 -.694E+02 -.338E+01 0.761E+02 -.156E+01 0.146E+01 -.203E+01 0.109E-02 -.158E-02 0.110E-02
0.312E+02 0.623E+02 0.118E+03 -.329E+02 -.640E+02 -.121E+03 0.172E+01 0.171E+01 0.362E+01 0.322E-03 0.152E-02 0.550E-04
-.884E-01 0.213E+02 -.135E+03 0.469E+00 -.218E+02 0.141E+03 -.377E+00 0.479E+00 -.545E+01 -.231E-02 0.173E-02 -.124E-03
0.111E+02 0.894E+02 0.828E+02 -.142E+02 -.962E+02 -.851E+02 0.303E+01 0.686E+01 0.231E+01 0.794E-03 0.115E-02 -.133E-02
0.652E+02 -.278E+02 0.686E+02 -.663E+02 0.284E+02 -.704E+02 0.108E+01 -.586E+00 0.178E+01 0.123E-02 -.166E-02 0.169E-02
0.134E+03 0.895E+01 0.207E+02 -.159E+03 -.241E+02 0.922E+01 0.246E+02 0.152E+02 -.300E+02 -.234E-02 -.243E-02 0.860E-03
0.640E+02 0.173E+03 -.167E+03 -.837E+02 -.222E+03 0.180E+03 0.197E+02 0.498E+02 -.123E+02 -.236E-02 0.528E-03 -.623E-03
0.722E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.104E+02 -.414E+02 0.349E+02 0.152E-03 0.166E-02 -.280E-03
-.272E+02 0.284E+03 -.140E+03 0.363E+02 -.328E+03 0.174E+03 -.907E+01 0.435E+02 -.343E+02 -.909E-03 0.200E-02 0.566E-03
-.169E+03 -.276E+03 0.208E+02 0.182E+03 0.330E+03 -.281E+02 -.139E+02 -.534E+02 0.726E+01 0.512E-03 0.280E-03 0.287E-02
-.640E+02 -.225E+02 0.104E+03 0.841E+02 0.348E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 0.104E-02 0.648E-03 0.115E-02
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.160E+02 -.638E-03 -.307E-02 -.202E-02
0.158E+03 -.621E+02 0.176E+03 -.196E+03 0.787E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 0.648E-03 -.239E-02 -.509E-03
-.117E+03 0.815E+02 -.250E+03 0.159E+03 -.989E+02 0.283E+03 -.420E+02 0.175E+02 -.325E+02 0.163E-02 0.171E-02 0.168E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.914E+02 0.328E+02 -.441E+02 0.904E+01 0.654E-03 0.857E-03 0.177E-03
-.156E+03 -.258E+02 -.143E+03 0.187E+03 0.179E+02 0.170E+03 -.311E+02 0.792E+01 -.278E+02 0.159E-02 0.372E-03 0.483E-03
-.244E+02 0.216E+03 0.109E+02 -.219E+01 -.262E+03 -.209E+02 0.266E+02 0.461E+02 0.101E+02 0.361E-02 0.436E-03 -.224E-02
-.246E+03 -.248E+03 0.179E+03 0.284E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 -.876E-03 -.835E-03 -.405E-03
0.345E+03 0.132E+03 0.768E+01 -.395E+03 -.152E+03 0.214E+01 0.501E+02 0.201E+02 -.982E+01 0.386E-04 -.147E-02 -.559E-03
-.252E+03 -.995E+02 -.263E+03 0.284E+03 0.103E+03 0.304E+03 -.314E+02 -.392E+01 -.410E+02 0.157E-03 -.121E-02 -.917E-03
-.213E+03 -.571E+02 -.192E+03 0.234E+03 0.834E+02 0.216E+03 -.211E+02 -.264E+02 -.247E+02 0.427E-03 -.312E-02 -.345E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.336E+02 0.444E+02 0.132E+02 -.257E-03 0.715E-03 -.377E-03
-.111E+03 -.659E+02 0.196E+03 0.155E+03 0.912E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 -.589E-03 -.475E-03 -.970E-04
0.218E+03 0.158E+03 0.166E+02 -.269E+03 -.177E+03 -.746E+01 0.506E+02 0.186E+02 -.918E+01 0.106E-02 0.287E-02 -.204E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.384E+02 -.382E+02 -.158E+02 -.123E-02 0.307E-02 0.119E-02
0.113E+03 -.983E+02 -.972E+02 -.122E+03 0.126E+03 0.130E+03 0.844E+01 -.276E+02 -.333E+02 0.228E-03 -.479E-03 0.207E-02
0.219E+03 0.533E+02 -.135E+03 -.245E+03 -.637E+02 0.181E+03 0.257E+02 0.104E+02 -.454E+02 0.124E-03 0.387E-02 -.340E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 0.205E-02 -.798E-03 -.193E-02
0.882E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.315E+03 0.239E+02 -.271E+02 -.411E+02 -.508E-03 0.108E-02 0.280E-02
-.117E+02 0.832E+02 0.274E+03 0.186E+02 -.829E+02 -.330E+03 -.698E+01 -.256E+00 0.559E+02 0.359E-02 -.281E-02 0.128E-02
-.104E+02 -.422E+02 0.194E+01 0.106E+02 0.477E+02 -.420E+01 -.223E+00 -.555E+01 0.225E+01 0.528E-04 0.407E-03 -.216E-03
-.425E+01 0.562E+02 -.475E+02 0.373E+01 -.616E+02 0.499E+02 0.535E+00 0.535E+01 -.242E+01 -.152E-03 0.137E-03 0.144E-03
-.421E+02 -.143E+02 0.543E+02 0.455E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.455E+01 -.529E-03 -.334E-03 0.179E-03
-.240E+02 -.429E+02 0.186E+02 0.278E+02 0.473E+02 -.182E+02 -.381E+01 -.442E+01 -.464E+00 -.699E-03 -.560E-03 0.383E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.114E+01 -.436E+01 0.217E-03 0.143E-03 -.231E-03
0.564E+02 0.469E+02 -.251E+01 -.603E+02 -.512E+02 0.194E+01 0.392E+01 0.427E+01 0.583E+00 0.182E-03 0.282E-03 -.834E-04
-.347E+02 0.258E+02 0.194E+02 0.383E+02 -.302E+02 -.212E+02 -.360E+01 0.432E+01 0.181E+01 -.303E-03 -.331E-03 0.251E-03
-.639E+02 -.519E+01 -.114E+01 0.697E+02 0.538E+01 0.168E+01 -.585E+01 -.198E+00 -.524E+00 -.171E-03 -.738E-04 0.351E-03
0.289E+02 -.353E+02 -.111E+02 -.322E+02 0.395E+02 0.134E+02 0.335E+01 -.422E+01 -.226E+01 0.654E-04 -.339E-03 0.111E-03
0.440E+02 0.105E+01 0.174E+02 -.498E+02 -.186E+01 -.175E+02 0.579E+01 0.814E+00 0.181E-01 0.312E-04 -.452E-03 0.933E-04
0.399E+02 -.227E+02 0.226E+01 -.440E+02 0.260E+02 -.480E+01 0.416E+01 -.335E+01 0.254E+01 -.473E-05 0.275E-03 -.162E-03
-.237E+02 0.310E+02 -.248E+02 0.280E+02 -.343E+02 0.273E+02 -.428E+01 0.329E+01 -.251E+01 0.955E-04 -.658E-04 -.984E-04
-.268E+01 0.382E+02 -.614E+02 0.282E+01 -.427E+02 0.653E+02 -.138E+00 0.449E+01 -.397E+01 0.105E-03 0.139E-03 -.868E-04
-.433E+02 0.232E+02 -.558E+02 0.473E+02 -.235E+02 0.599E+02 -.408E+01 0.227E+00 -.414E+01 0.160E-03 0.438E-03 -.511E-04
0.326E+02 -.247E+02 0.330E+02 -.329E+02 0.294E+02 -.367E+02 0.284E+00 -.470E+01 0.370E+01 0.284E-03 0.618E-04 0.100E-03
0.405E+02 -.272E+02 0.345E+02 -.448E+02 0.277E+02 -.384E+02 0.438E+01 -.581E+00 0.391E+01 0.145E-04 0.824E-04 -.655E-04
-.562E+02 0.229E+01 0.156E+02 0.605E+02 -.367E+01 -.193E+02 -.433E+01 0.138E+01 0.370E+01 -.316E-03 0.313E-04 -.932E-04
-.711E+02 -.896E+01 -.119E+02 0.767E+02 0.916E+01 0.136E+02 -.561E+01 -.198E+00 -.167E+01 -.429E-03 -.300E-03 0.216E-03
0.452E+02 -.284E+02 -.234E+02 -.496E+02 0.300E+02 0.270E+02 0.432E+01 -.156E+01 -.357E+01 0.667E-03 0.847E-05 0.266E-04
0.751E+02 -.185E+01 0.962E+01 -.808E+02 0.147E+01 -.113E+02 0.560E+01 0.387E+00 0.167E+01 0.634E-03 -.818E-04 -.327E-03
-.519E+02 -.368E+02 0.301E+02 0.566E+02 0.404E+02 -.304E+02 -.468E+01 -.362E+01 0.242E+00 -.496E-04 -.206E-03 0.875E-04
0.483E+02 0.327E+02 -.609E+01 -.530E+02 -.363E+02 0.632E+01 0.468E+01 0.362E+01 -.209E+00 -.226E-05 -.154E-03 0.978E-04
0.655E+02 0.178E+02 0.127E+02 -.697E+02 -.200E+02 -.164E+02 0.417E+01 0.217E+01 0.376E+01 0.333E-03 -.232E-03 -.207E-03
0.654E+02 0.122E+02 -.874E+01 -.710E+02 -.125E+02 0.103E+02 0.557E+01 0.234E+00 -.156E+01 0.564E-03 0.394E-04 -.122E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.340E+02 0.533E+02 -.402E+01 -.168E+01 -.383E+01 -.494E-04 -.166E-03 0.311E-03
-.711E+02 -.835E+01 -.314E+02 0.768E+02 0.812E+01 0.301E+02 -.576E+01 0.230E+00 0.134E+01 -.219E-03 -.494E-03 -.688E-04
0.115E+02 -.698E+01 0.420E+02 -.108E+02 0.727E+01 -.479E+02 -.766E+00 -.290E+00 0.588E+01 0.426E-03 0.106E-03 0.132E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.282E+01 0.332E+01 0.308E-03 0.238E-03 0.207E-03
-.175E+01 0.145E+02 -.592E+02 0.130E+01 -.143E+02 0.649E+02 0.465E+00 -.241E+00 -.568E+01 0.246E-04 0.135E-03 -.181E-04
-.374E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 0.136E-03 0.106E-03 -.112E-03
-.402E+02 -.251E+02 -.969E+01 0.449E+02 0.287E+02 0.979E+01 -.473E+01 -.360E+01 -.105E+00 -.231E-03 -.264E-04 0.305E-04
0.555E+02 0.318E+02 0.183E+02 -.604E+02 -.352E+02 -.184E+02 0.485E+01 0.339E+01 0.113E+00 0.722E-04 0.490E-03 -.217E-03
0.413E+02 0.310E+02 0.387E+02 -.445E+02 -.354E+02 -.411E+02 0.323E+01 0.445E+01 0.244E+01 0.288E-03 0.256E-03 -.386E-04
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.369E-01 0.831E+00 0.458E-03 -.266E-04 0.184E-03
-.456E+02 -.331E+02 -.476E+02 0.484E+02 0.373E+02 0.504E+02 -.280E+01 -.427E+01 -.279E+01 -.214E-03 -.415E-03 -.302E-03
-.680E+02 -.689E+01 -.522E+02 0.738E+02 0.622E+01 0.538E+02 -.576E+01 0.654E+00 -.155E+01 -.373E-03 0.134E-03 -.189E-03
0.647E+01 -.261E+02 -.574E+02 -.818E+01 0.278E+02 0.626E+02 0.172E+01 -.167E+01 -.517E+01 -.109E-03 -.335E-03 0.279E-04
0.733E+02 0.117E+02 0.454E-01 -.790E+02 -.125E+02 0.108E+01 0.573E+01 0.801E+00 -.111E+01 -.191E-03 -.268E-03 -.102E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.704E+02 -.153E+01 -.248E+01 0.515E+01 0.425E-04 0.146E-03 -.237E-03
-.411E+02 -.185E+02 0.137E+02 0.469E+02 0.197E+02 -.147E+02 -.576E+01 -.111E+01 0.979E+00 -.177E-03 0.838E-04 -.785E-04
-.408E+02 0.218E+02 0.635E+02 0.431E+02 -.232E+02 -.687E+02 -.233E+01 0.138E+01 0.524E+01 0.301E-03 -.756E-04 0.426E-05
0.242E+02 -.180E+02 -.570E+02 -.266E+02 0.194E+02 0.623E+02 0.241E+01 -.140E+01 -.521E+01 -.421E-04 0.310E-03 0.398E-04
0.229E+02 0.498E+02 0.551E+02 -.230E+02 -.548E+02 -.581E+02 0.442E-01 0.504E+01 0.300E+01 -.192E-03 -.481E-03 -.297E-03
0.381E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.661E+02 0.353E+01 0.643E+00 0.464E+01 -.193E-03 -.911E-03 -.472E-03
-.340E-01 -.463E+02 -.372E+02 -.815E-01 0.514E+02 0.402E+02 0.115E+00 -.507E+01 -.295E+01 0.407E-03 0.370E-03 0.767E-03
-.277E+02 -.340E+02 -.469E+02 0.310E+02 0.345E+02 0.517E+02 -.334E+01 -.504E+00 -.478E+01 0.198E-03 0.819E-04 0.373E-03
0.378E+02 -.162E+02 -.447E+02 -.399E+02 0.176E+02 0.500E+02 0.209E+01 -.137E+01 -.534E+01 -.855E-03 0.401E-03 0.592E-03
0.440E+02 -.294E+02 -.180E+02 -.488E+02 0.325E+02 0.184E+02 0.484E+01 -.309E+01 -.437E+00 -.373E-03 0.957E-04 0.264E-03
-.143E+02 0.261E+02 0.249E+02 0.165E+02 -.277E+02 -.299E+02 -.221E+01 0.152E+01 0.507E+01 0.247E-03 -.486E-03 -.641E-03
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.495E+01 0.293E+01 0.473E+00 0.544E-03 -.422E-03 -.703E-03
0.561E+02 0.238E+01 0.317E+02 -.617E+02 -.423E+01 -.361E+02 0.558E+01 0.185E+01 0.431E+01 0.212E-03 0.410E-03 0.156E-03
0.934E+01 -.180E+02 0.177E+02 -.123E+02 0.199E+02 -.225E+02 0.291E+01 -.182E+01 0.486E+01 -.321E-03 -.112E-03 -.536E-03
-----------------------------------------------------------------------------------------------
0.826E+01 0.492E+01 0.603E+02 0.737E-12 -.288E-12 0.142E-13 -.833E+01 -.496E+01 -.603E+02 0.285E-01 -.103E-01 -.947E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60223 6.01887 11.88443 0.019773 0.036614 -0.003205
0.29800 6.71903 12.48374 -0.005849 0.009020 -0.001903
0.38324 7.99472 11.90662 0.010399 0.010233 0.010522
12.77382 8.11072 10.87483 0.002669 -0.017599 0.010020
1.30574 8.93886 12.34483 0.002218 0.001840 0.007408
2.11963 8.52453 13.39296 0.006611 -0.013181 0.021234
2.04695 7.20677 0.48161 -0.003310 -0.015748 0.010879
1.14024 6.25287 0.03244 -0.003831 0.002061 0.002259
2.89836 7.17487 1.69960 -0.002660 0.011271 -0.001252
3.01458 9.32162 0.76550 -0.016634 -0.031006 0.006172
3.65968 9.07450 3.13374 -0.005111 0.000350 -0.009820
4.59337 10.09970 3.27627 0.000703 0.003836 0.004152
4.67749 10.81340 4.47396 0.001831 -0.002817 -0.019593
3.82248 10.48246 5.52280 -0.003527 0.014668 0.010847
2.89389 9.44181 5.38860 -0.006615 0.002928 0.002313
2.81281 8.73924 4.19940 -0.003686 0.002432 0.004266
4.46507 12.28846 7.04596 0.003817 0.010460 -0.009387
5.85327 12.39258 7.07923 0.001419 0.013653 0.001790
6.43505 0.05133 7.62133 0.001225 0.002763 0.006839
5.62654 1.05963 8.15012 0.003129 0.001763 0.004751
4.23369 0.96183 8.07291 0.002310 0.000422 0.005742
3.65901 13.31069 7.53533 0.004814 0.007475 -0.001064
7.18324 2.08616 9.84874 -0.011272 0.014546 0.000577
7.29988 3.45699 10.42309 -0.000913 -0.007500 -0.005853
6.33782 4.27017 9.81570 0.004423 -0.006391 -0.002016
5.65197 3.47247 8.77411 0.011978 -0.004149 0.008357
6.13259 5.60047 10.17291 -0.000413 -0.000744 -0.009740
7.00665 6.08529 11.13871 0.002839 -0.002621 -0.003427
7.98836 5.27931 11.72167 0.000800 0.001851 -0.003308
8.15910 3.93546 11.40738 0.002529 -0.006829 0.000675
8.84156 6.13324 12.57759 -0.006128 0.013428 -0.005893
7.19771 7.47911 11.62708 0.015407 -0.007651 0.003298
9.26089 8.59235 12.57630 0.012756 0.004328 -0.003135
10.26566 8.50073 0.07898 0.002513 -0.001082 -0.000543
11.25612 9.47442 0.10975 -0.010800 -0.007042 0.001043
11.22584 10.56420 12.67362 -0.010525 -0.004331 0.000535
10.18951 10.66730 11.74546 -0.009838 -0.009483 -0.004608
9.20872 9.68117 11.69074 0.009869 0.003591 -0.007578
12.58042 11.97395 0.45596 -0.002663 -0.004179 -0.010423
0.44901 12.10689 0.83110 0.007060 0.001932 0.014708
0.76787 12.50746 2.13475 0.001623 0.002178 0.012955
13.20883 12.80934 3.02754 0.004158 -0.002368 0.009464
11.87494 12.78198 2.59727 0.002504 0.001443 0.006126
11.55567 12.35098 1.32575 0.005060 0.000740 0.010278
12.55729 12.33246 5.32417 0.003003 0.017775 0.005111
12.61060 13.04849 6.60561 0.012500 0.012054 -0.015225
0.19366 0.49794 6.50519 0.012080 0.015045 0.008961
0.67604 0.54911 5.07974 0.008196 0.002036 -0.006502
0.61264 1.19126 7.63896 -0.000638 0.007580 0.004928
13.31525 0.98997 8.78977 -0.007091 -0.002874 0.015855
12.15241 0.22435 8.76709 -0.007980 0.002416 -0.012957
11.78703 12.91084 7.71172 0.007143 0.000865 0.000550
11.45763 0.33264 10.06263 -0.011757 0.003611 0.009984
0.04595 1.51775 10.20602 0.014772 -0.010749 -0.000510
11.92408 1.50392 12.22195 0.004937 -0.005167 -0.003227
10.57500 1.51880 12.62116 -0.002282 -0.002261 0.001791
10.21050 1.93207 0.41990 0.001017 0.000801 -0.007414
11.18182 2.39856 1.30713 -0.009622 0.003175 -0.000465
12.52682 2.36479 0.93145 -0.004568 -0.002560 -0.006679
12.89895 1.92628 13.14596 -0.002788 -0.004362 0.004372
9.78818 3.39257 3.07193 -0.002233 -0.002745 -0.004189
8.83810 4.03603 2.27174 -0.017714 0.011144 0.005905
7.77184 4.71940 2.86482 0.002034 0.005401 -0.004412
7.64364 4.76562 4.25193 -0.002946 0.005063 -0.005382
8.58910 4.10408 5.04897 0.013889 -0.000584 0.003043
9.64974 3.41760 4.46848 -0.007623 0.006400 -0.001271
5.40876 5.39333 5.42166 0.006927 0.008696 0.003150
5.13457 6.53515 6.37219 0.009276 0.004349 0.001425
6.24528 7.38762 6.36306 0.000259 0.008808 0.005048
7.18796 6.89791 5.33276 0.008740 0.005767 -0.004884
6.39189 8.46806 7.23171 0.002388 -0.002818 0.000042
5.32375 8.67880 8.09264 -0.016019 0.002390 0.003785
4.16836 7.89583 8.05214 -0.007273 -0.010535 -0.009173
4.04272 6.79196 7.20341 -0.003955 -0.001131 -0.003257
3.16646 8.52252 8.96337 -0.012866 -0.008115 -0.003714
5.12591 9.77890 9.06976 -0.003027 -0.001634 -0.008896
3.06430 10.81419 10.04255 0.008517 -0.002063 -0.006257
1.70017 10.97005 9.77299 0.001259 -0.010006 -0.010756
1.03020 12.13802 10.12745 0.002541 -0.014929 -0.005011
1.73308 13.21714 10.66988 -0.003531 0.001254 -0.003685
3.06319 13.02057 11.05593 -0.002272 -0.008732 -0.006625
3.72119 11.82409 10.76894 0.005099 -0.016837 -0.009088
1.49229 3.67060 10.06647 0.002297 -0.007396 -0.013723
0.09270 3.09134 10.21672 -0.002080 0.000528 0.006862
12.56733 3.61632 9.23043 0.012387 -0.004513 -0.003843
12.96715 4.32695 8.15147 0.003004 -0.000780 -0.008412
0.90550 4.55260 7.87326 -0.006958 -0.008202 -0.001391
1.86098 4.21014 8.76707 0.012352 0.003428 -0.003675
11.07863 5.88862 7.94502 -0.005523 -0.018970 0.025213
10.87252 7.01359 7.03156 -0.011334 0.010950 0.004426
11.51575 6.72827 5.81816 -0.000707 -0.004707 0.019500
12.30188 5.48399 6.00400 -0.002460 -0.005151 0.004575
11.39105 7.55302 4.70432 0.000864 0.000754 0.008172
10.63338 8.69862 4.92343 0.017568 -0.012299 -0.006026
10.11319 9.03078 6.17613 0.000233 0.006611 -0.011171
10.18977 8.19526 7.27667 0.008981 0.003572 -0.004271
9.33721 10.27802 6.05327 0.008314 -0.005972 -0.002977
10.09934 9.68038 3.94683 0.009204 0.004488 -0.024595
8.61727 11.70789 4.17454 0.002542 0.007786 0.004944
7.82204 11.59364 3.03094 0.011401 -0.006305 0.008300
7.02624 12.66296 2.62307 -0.006198 0.015643 -0.000369
7.03007 0.37759 3.33894 0.000654 0.000884 -0.000761
7.86950 0.50459 4.45032 -0.002996 0.005485 -0.005186
8.66447 12.91653 4.88105 0.006450 -0.006295 -0.004599
5.58279 1.73438 1.94785 -0.009018 0.004875 -0.007089
4.39444 2.46203 2.05404 0.003105 0.000192 -0.006566
3.75233 2.87098 0.88868 -0.004132 0.004226 -0.007065
4.27722 2.58335 13.10376 -0.008200 0.001830 0.004872
5.46153 1.85131 13.02290 -0.007830 0.003472 -0.013890
6.13444 1.41664 0.70481 -0.002508 0.000794 0.002867
12.06222 6.91323 10.96880 0.003327 -0.000875 0.002417
3.39695 8.49514 1.85949 -0.004902 0.010824 0.007903
6.18707 2.17203 8.83935 -0.002507 -0.004127 0.004150
8.40150 7.47057 12.37893 0.005046 0.002382 -0.007165
13.38943 13.02821 4.42710 -0.006387 0.002325 0.004584
12.28152 1.07906 10.90652 0.003068 -0.003749 -0.007768
6.72002 5.64596 4.91165 0.002156 -0.001989 0.005648
3.76788 9.68917 9.50370 0.001434 -0.002285 -0.010751
12.04554 5.05293 7.34897 -0.003194 -0.003681 -0.006962
9.31179 10.59106 4.69127 0.006442 -0.001279 0.007940
3.78356 11.11404 6.74257 -0.004824 0.003172 -0.011543
12.17718 4.89658 12.12768 0.015225 0.015066 -0.000286
12.52992 9.01733 10.09058 0.003259 -0.031279 0.019988
3.10044 6.24200 2.46199 -0.002258 0.032348 0.004259
3.32131 10.49506 0.62729 -0.002167 -0.005073 -0.005996
12.25535 11.51018 12.67084 -0.015506 -0.013231 -0.001730
7.76698 1.07140 10.18760 -0.006408 0.011286 0.009064
4.79505 3.84785 7.98544 0.010246 -0.000673 0.013736
9.76166 5.77476 13.29512 -0.011886 -0.013905 -0.015462
6.48359 8.44911 11.42108 0.007954 -0.019121 -0.008555
10.93428 2.77542 2.62046 -0.009684 0.006139 0.007779
11.94750 11.29949 5.08226 -0.007424 -0.005500 0.013572
1.50566 1.28549 4.57804 -0.005884 -0.012460 -0.000949
10.34791 13.34098 10.34641 -0.003192 0.012137 0.001586
2.25333 3.74637 11.03755 -0.002546 -0.002864 -0.004603
1.23273 1.03468 10.84201 0.000659 -0.000243 0.005197
4.70995 4.44512 5.13113 -0.014700 0.006249 0.005591
8.18339 7.45606 4.89192 -0.008336 0.002274 0.009450
2.02725 8.12274 9.17455 -0.000262 0.000405 0.000371
5.93779 10.61811 9.41252 0.011940 -0.001297 -0.009747
6.20155 1.44813 3.15010 -0.003828 0.017326 0.009372
10.52563 5.68427 9.02463 0.016875 -0.011567 -0.003017
13.05320 4.92095 5.22741 0.001809 -0.003866 -0.017884
8.78169 10.89567 6.95818 -0.012750 0.008190 0.024657
10.23998 9.69622 2.73877 -0.010797 0.019441 -0.006881
1.34816 9.94765 11.93970 -0.012655 -0.011278 -0.004534
1.04345 5.26460 0.48346 0.017153 0.014524 0.012710
5.23042 10.36966 2.43695 0.003707 0.001598 -0.003748
5.38540 11.63449 4.57064 0.009193 -0.002935 -0.013275
2.21486 9.22448 6.21345 -0.004868 0.003045 0.003687
2.07249 7.94792 4.08185 -0.004258 0.008940 0.018440
6.49630 11.58713 6.73169 0.013181 0.007964 0.001204
7.51872 0.10716 7.70732 0.010205 -0.000535 0.009142
3.60948 1.74370 8.49918 -0.007821 -0.004617 0.001109
2.58139 13.16879 7.52822 -0.002161 0.005281 0.002497
5.36889 6.21878 9.70374 0.004556 0.001332 -0.002444
8.93897 3.32833 11.86715 -0.001457 -0.003139 0.002305
10.28900 7.69128 0.80080 -0.003232 0.004004 -0.007100
12.03220 9.43140 0.87299 -0.015806 -0.010949 -0.003812
10.14431 11.51678 11.06658 0.005684 -0.009305 0.002738
8.40488 9.76983 10.95989 0.025541 0.004467 0.002396
1.24615 11.84759 0.13472 0.007645 -0.002900 0.000842
1.81002 12.54207 2.45327 0.009251 -0.001621 -0.002300
11.07764 13.07498 3.27942 -0.007120 0.003754 0.000554
10.51645 12.28050 1.00878 -0.007184 0.000501 0.000691
1.47616 1.85427 7.61024 0.002792 -0.005907 -0.021730
10.92434 12.24293 7.74045 -0.005893 0.001189 0.020040
9.80886 1.14552 11.94430 -0.013359 -0.006365 0.000838
9.16299 1.89326 0.71601 -0.013843 -0.001101 -0.001281
13.28546 2.68503 1.64768 0.002075 -0.004809 -0.007582
0.48631 1.88907 12.89123 0.003591 -0.005141 -0.000679
8.96920 4.07144 1.19335 -0.018027 0.003884 0.006467
7.05446 5.25258 2.23932 -0.004697 0.003952 -0.000833
8.50009 4.15364 6.13695 0.008111 -0.006202 -0.007631
10.39940 2.91403 5.08114 -0.003976 0.004537 -0.002187
7.26562 9.11916 7.24189 0.009209 -0.003356 -0.010440
3.14800 6.17378 7.18413 -0.013456 0.008481 0.008186
1.12515 10.16972 9.31509 -0.009010 -0.006750 -0.007668
13.43163 12.16076 9.96749 -0.004898 -0.003556 -0.002206
3.59054 0.35287 11.53876 0.005014 -0.016185 -0.004580
4.76068 11.70756 11.06170 0.014916 -0.014818 -0.002499
13.22985 3.39182 11.22544 0.009191 -0.022472 0.007802
11.50989 3.44958 9.43177 0.010000 -0.003599 0.009509
1.17892 5.02953 6.93154 -0.006784 -0.004721 0.000596
2.91369 4.42627 8.58915 -0.004457 -0.004735 -0.004991
11.82545 7.30037 3.73674 -0.012486 0.017553 -0.014774
9.73871 8.44310 8.23774 0.005579 -0.017984 0.009106
7.80208 10.65507 2.47775 -0.004051 -0.000289 -0.000011
6.37149 12.54630 1.76151 -0.016499 0.013559 -0.008249
7.85408 1.44049 5.00450 -0.000297 0.011316 0.001681
9.29513 13.01200 5.76205 0.013430 -0.013739 0.008936
4.00691 2.71060 3.04315 0.005414 0.001572 -0.000089
2.83243 3.45222 0.96677 -0.002696 0.009350 -0.007448
5.87980 1.57249 12.05543 -0.008208 0.002666 -0.000862
7.07098 0.86608 0.62723 -0.001852 0.003937 0.003640
11.27832 6.65964 10.35873 0.006309 0.000583 0.001273
3.75816 2.90776 12.20425 -0.009163 -0.002037 -0.004350
-----------------------------------------------------------------------------------
total drift: -0.036466 -0.050215 0.031022
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4866737494 eV
energy without entropy= -1428.5346843109 energy(sigma->0) = -1428.50267727
d Force = 0.9790664E-03[ 0.558E-03, 0.140E-02] d Energy = 0.9849535E-03-0.589E-05
d Force =-0.9446688E+00[-0.946E+00,-0.944E+00] d Ewald =-0.9446690E+00 0.143E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000985 1 .order -0.000979 -0.001400 -0.000558
(g-gl).g = 0.459E-02 g.g = 0.430E-02 gl.gl = 0.159E-01
g(Force) = 0.430E-02 g(Stress)= 0.000E+00 ortho =-0.162E-03
gamma = 0.28951
trial = 0.32948
opt step = 0.54809 (harmonic = 0.54809) maximal distance =0.00140910
next E = -1428.486853 (d E = -0.00116)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1231456E-03 (-0.4190905E-02)
number of electron 692.0000028 magnetization
augmentation part 29.5044775 magnetization
free energy = -0.142848679948E+04 energy without entropy= -0.142853474299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.8294320E-04 (-0.1057333E-03)
number of electron 692.0000028 magnetization
augmentation part 29.5046166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9699
0.9699
free energy = -0.142848688242E+04 energy without entropy= -0.142853481366E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.5292393E-05 (-0.3067050E-05)
number of electron 692.0000028 magnetization
augmentation part 29.5046166 magnetization
free energy = -0.142848687713E+04 energy without entropy= -0.142853477247E+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 -57.1320 2 -55.2140 3 -55.2333 4 -57.1526 5 -55.0739
6 -55.2808 7 -55.2981 8 -55.1811 9 -57.2250 10 -57.2462
11 -55.3455 12 -54.4266 13 -54.3083 14 -55.8601 15 -54.3643
16 -54.4770 17 -55.6731 18 -54.2490 19 -54.3490 20 -55.3982
21 -54.4003 22 -54.2388 23 -57.4142 24 -55.5218 25 -55.5192
26 -57.4590 27 -55.4196 28 -55.5279 29 -55.4912 30 -55.3369
31 -57.3835 32 -57.4364 33 -55.3031 34 -54.1072 35 -54.0561
36 -55.4121 37 -53.8605 38 -54.1255 39 -55.5575 40 -54.1251
41 -54.2941 42 -55.2434 43 -54.2531 44 -54.1110 45 -57.2969
46 -55.3223 47 -55.4022 48 -57.2884 49 -55.2683 50 -55.4721
51 -55.2445 52 -55.1900 53 -56.9317 54 -57.4813 55 -55.3611
56 -54.1926 57 -54.2793 58 -55.6869 59 -54.1660 60 -54.2622
61 -55.9689 62 -54.3716 63 -54.5521 64 -55.3987 65 -54.6580
66 -54.5016 67 -57.2102 68 -55.3855 69 -55.3865 70 -57.2717
71 -55.2249 72 -55.3299 73 -55.3762 74 -55.3052 75 -57.3155
76 -57.1645 77 -55.3054 78 -54.1607 79 -54.2120 80 -55.7400
81 -54.1278 82 -54.1825 83 -56.4342 84 -55.0040 85 -55.0002
86 -56.0158 87 -55.1683 88 -54.6049 89 -57.8463 90 -55.5806
91 -55.5857 92 -57.6951 93 -55.3951 94 -55.4221 95 -55.4024
96 -55.3845 97 -57.3316 98 -57.2723 99 -55.4310 100 -54.5273
101 -54.4185 102 -55.8483 103 -54.2977 104 -54.5054 105 -55.4501
106 -53.7778 107 -53.8398 108 -53.6412 109 -53.9711 110 -54.0357
111 -70.2517 112 -70.5960 113 -70.8948 114 -70.8471 115 -70.6741
116 -70.5474 117 -70.5824 118 -70.6842 119 -71.1651 120 -70.7861
121 -77.2489 122 -75.8274 123 -75.7975 124 -75.9266 125 -75.9859
126 -76.8370 127 -76.0861 128 -76.1782 129 -76.1253 130 -76.1387
131 -77.2805 132 -76.0760 133 -75.9223 134 -75.5140 135 -75.7415
136 -77.1780 137 -75.8385 138 -76.0023 139 -75.9975 140 -75.8687
141 -77.1271 142 -76.6693 143 -76.4232 144 -76.0528 145 -75.9638
146 -37.9297 147 -38.0829 148 -37.6074 149 -37.6185 150 -37.7377
151 -37.7483 152 -37.4689 153 -37.4921 154 -37.7310 155 -37.6333
156 -38.3872 157 -38.1935 158 -37.2576 159 -37.3878 160 -36.9281
161 -37.2523 162 -37.3179 163 -37.4056 164 -37.5590 165 -37.4209
166 -38.2658 167 -38.0996 168 -37.2354 169 -37.7046 170 -37.3929
171 -37.4190 172 -37.6028 173 -37.7055 174 -38.0122 175 -37.8476
176 -38.1619 177 -38.2497 178 -37.2573 179 -37.6636 180 -37.3597
181 -37.1917 182 -37.8420 183 -38.0926 184 -38.1700 185 -37.7271
186 -38.3173 187 -38.3538 188 -37.6935 189 -37.7421 190 -37.5910
191 -37.8075 192 -36.8766 193 -37.0330 194 -37.3285 195 -37.5690
196 -39.8343 197 -36.8042
E-fermi : -0.3738 XC(G=0): -7.3714 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9648 2.00000
2 -22.6557 2.00000
3 -22.6295 2.00000
4 -22.6059 2.00000
5 -22.5855 2.00000
6 -22.5675 2.00000
7 -22.5505 2.00000
8 -22.5225 2.00000
9 -22.4399 2.00000
10 -22.4231 2.00000
11 -22.3778 2.00000
12 -22.3721 2.00000
13 -22.3306 2.00000
14 -22.2492 2.00000
15 -22.2011 2.00000
16 -22.0896 2.00000
17 -22.0656 2.00000
18 -21.9603 2.00000
19 -21.9089 2.00000
20 -21.8761 2.00000
21 -21.8633 2.00000
22 -21.8439 2.00000
23 -21.7754 2.00000
24 -21.7208 2.00000
25 -21.4760 2.00000
26 -20.2641 2.00000
27 -19.9199 2.00000
28 -19.8709 2.00000
29 -19.8516 2.00000
30 -19.7460 2.00000
31 -19.7074 2.00000
32 -19.6978 2.00000
33 -19.6671 2.00000
34 -19.6239 2.00000
35 -19.3544 2.00000
36 -18.1537 2.00000
37 -18.0710 2.00000
38 -17.9437 2.00000
39 -17.9074 2.00000
40 -17.7184 2.00000
41 -17.2696 2.00000
42 -17.1078 2.00000
43 -17.0897 2.00000
44 -16.9590 2.00000
45 -16.8779 2.00000
46 -16.8193 2.00000
47 -16.7448 2.00000
48 -16.6654 2.00000
49 -16.5636 2.00000
50 -16.3905 2.00000
51 -16.0052 2.00000
52 -15.9267 2.00000
53 -15.8359 2.00000
54 -15.7283 2.00000
55 -15.5921 2.00000
56 -15.3376 2.00000
57 -15.2657 2.00000
58 -15.2207 2.00000
59 -15.0428 2.00000
60 -14.9758 2.00000
61 -14.9603 2.00000
62 -14.7627 2.00000
63 -14.7329 2.00000
64 -14.6982 2.00000
65 -14.3985 2.00000
66 -14.3277 2.00000
67 -14.2638 2.00000
68 -14.1974 2.00000
69 -14.1749 2.00000
70 -14.1510 2.00000
71 -14.0612 2.00000
72 -14.0047 2.00000
73 -13.9617 2.00000
74 -13.9495 2.00000
75 -13.9000 2.00000
76 -13.8373 2.00000
77 -13.6926 2.00000
78 -13.6320 2.00000
79 -13.4704 2.00000
80 -13.3643 2.00000
81 -13.0194 2.00000
82 -12.8945 2.00000
83 -12.8727 2.00000
84 -12.7527 2.00000
85 -12.6363 2.00000
86 -12.5337 2.00000
87 -12.5197 2.00000
88 -12.4817 2.00000
89 -12.4247 2.00000
90 -12.2641 2.00000
91 -12.1544 2.00000
92 -11.9861 2.00000
93 -11.9349 2.00000
94 -11.7146 2.00000
95 -11.6736 2.00000
96 -11.5939 2.00000
97 -11.4451 2.00000
98 -11.4267 2.00000
99 -11.3072 2.00000
100 -11.1793 2.00000
101 -11.1442 2.00000
102 -11.0481 2.00000
103 -11.0205 2.00000
104 -10.9730 2.00000
105 -10.9515 2.00000
106 -10.8745 2.00000
107 -10.8131 2.00000
108 -10.6690 2.00000
109 -10.6252 2.00000
110 -10.5485 2.00000
111 -10.5257 2.00000
112 -10.5050 2.00000
113 -10.3966 2.00000
114 -10.3514 2.00000
115 -10.3118 2.00000
116 -10.2509 2.00000
117 -10.2434 2.00000
118 -10.1751 2.00000
119 -10.1632 2.00000
120 -10.0739 2.00000
121 -10.0366 2.00000
122 -9.9799 2.00000
123 -9.8967 2.00000
124 -9.7789 2.00000
125 -9.6870 2.00000
126 -9.5519 2.00000
127 -9.4514 2.00000
128 -9.3976 2.00000
129 -9.3074 2.00000
130 -9.1938 2.00000
131 -9.1538 2.00000
132 -9.0945 2.00000
133 -9.0766 2.00000
134 -9.0220 2.00000
135 -8.9228 2.00000
136 -8.8405 2.00000
137 -8.7927 2.00000
138 -8.7795 2.00000
139 -8.7575 2.00000
140 -8.6852 2.00000
141 -8.6664 2.00000
142 -8.4406 2.00000
143 -8.3803 2.00000
144 -8.3235 2.00000
145 -8.2606 2.00000
146 -8.1218 2.00000
147 -8.0840 2.00000
148 -8.0529 2.00000
149 -7.9952 2.00000
150 -7.8792 2.00000
151 -7.8402 2.00000
152 -7.8183 2.00000
153 -7.7702 2.00000
154 -7.7559 2.00000
155 -7.6857 2.00000
156 -7.6432 2.00000
157 -7.5982 2.00000
158 -7.5484 2.00000
159 -7.5056 2.00000
160 -7.3979 2.00000
161 -7.3686 2.00000
162 -7.3185 2.00000
163 -7.2770 2.00000
164 -7.1928 2.00000
165 -7.1743 2.00000
166 -7.1371 2.00000
167 -7.1158 2.00000
168 -7.1038 2.00000
169 -7.0925 2.00000
170 -7.0798 2.00000
171 -7.0299 2.00000
172 -7.0074 2.00000
173 -6.9983 2.00000
174 -6.9751 2.00000
175 -6.9388 2.00000
176 -6.9119 2.00000
177 -6.8863 2.00000
178 -6.8645 2.00000
179 -6.8285 2.00000
180 -6.7951 2.00000
181 -6.7882 2.00000
182 -6.7719 2.00000
183 -6.7209 2.00000
184 -6.7149 2.00000
185 -6.6686 2.00000
186 -6.6640 2.00000
187 -6.6357 2.00000
188 -6.6167 2.00000
189 -6.5661 2.00000
190 -6.5494 2.00000
191 -6.5026 2.00000
192 -6.4556 2.00000
193 -6.4347 2.00000
194 -6.4180 2.00000
195 -6.3753 2.00000
196 -6.3579 2.00000
197 -6.3538 2.00000
198 -6.3335 2.00000
199 -6.3142 2.00000
200 -6.2685 2.00000
201 -6.2481 2.00000
202 -6.2040 2.00000
203 -6.1705 2.00000
204 -6.1568 2.00000
205 -6.1238 2.00000
206 -6.1018 2.00000
207 -6.0853 2.00000
208 -6.0749 2.00000
209 -6.0277 2.00000
210 -6.0001 2.00000
211 -5.9815 2.00000
212 -5.9710 2.00000
213 -5.9267 2.00000
214 -5.9177 2.00000
215 -5.8923 2.00000
216 -5.8846 2.00000
217 -5.8679 2.00000
218 -5.8447 2.00000
219 -5.8267 2.00000
220 -5.8019 2.00000
221 -5.7768 2.00000
222 -5.7482 2.00000
223 -5.7284 2.00000
224 -5.6879 2.00000
225 -5.6702 2.00000
226 -5.6594 2.00000
227 -5.6149 2.00000
228 -5.5936 2.00000
229 -5.5521 2.00000
230 -5.5275 2.00000
231 -5.5079 2.00000
232 -5.4960 2.00000
233 -5.4937 2.00000
234 -5.4369 2.00000
235 -5.4253 2.00000
236 -5.3776 2.00000
237 -5.3546 2.00000
238 -5.3322 2.00000
239 -5.3024 2.00000
240 -5.2834 2.00000
241 -5.2605 2.00000
242 -5.2286 2.00000
243 -5.2153 2.00000
244 -5.1861 2.00000
245 -5.1656 2.00000
246 -5.1537 2.00000
247 -5.0944 2.00000
248 -5.0813 2.00000
249 -5.0671 2.00000
250 -5.0577 2.00000
251 -5.0306 2.00000
252 -4.9873 2.00000
253 -4.9546 2.00000
254 -4.9396 2.00000
255 -4.9104 2.00000
256 -4.8927 2.00000
257 -4.8274 2.00000
258 -4.8172 2.00000
259 -4.7899 2.00000
260 -4.7582 2.00000
261 -4.7469 2.00000
262 -4.7087 2.00000
263 -4.6678 2.00000
264 -4.6176 2.00000
265 -4.6022 2.00000
266 -4.5351 2.00000
267 -4.4613 2.00000
268 -4.3725 2.00000
269 -4.3258 2.00000
270 -4.2899 2.00000
271 -4.2651 2.00000
272 -4.1251 2.00000
273 -4.1201 2.00000
274 -4.0868 2.00000
275 -4.0580 2.00000
276 -3.9691 2.00000
277 -3.9664 2.00000
278 -3.8413 2.00000
279 -3.7880 2.00000
280 -3.6842 2.00000
281 -3.5758 2.00000
282 -3.5354 2.00000
283 -3.4302 2.00000
284 -3.4141 2.00000
285 -3.4017 2.00000
286 -3.3863 2.00000
287 -3.2536 2.00000
288 -3.1109 2.00000
289 -3.0427 2.00000
290 -2.9647 2.00000
291 -2.9143 2.00000
292 -2.8789 2.00000
293 -2.8471 2.00000
294 -2.8447 2.00000
295 -2.8257 2.00000
296 -2.7908 2.00000
297 -2.7588 2.00000
298 -2.7293 2.00000
299 -2.7194 2.00000
300 -2.6560 2.00000
301 -2.6091 2.00000
302 -2.6057 2.00000
303 -2.5773 2.00000
304 -2.5386 2.00000
305 -2.4914 2.00000
306 -2.4711 2.00000
307 -2.4510 2.00000
308 -2.3694 2.00000
309 -2.3559 2.00000
310 -2.3502 2.00000
311 -2.3312 2.00000
312 -2.2983 2.00000
313 -2.2758 2.00000
314 -2.2679 2.00000
315 -2.2131 2.00000
316 -2.1984 2.00000
317 -2.1659 2.00000
318 -2.0526 2.00000
319 -1.9670 2.00000
320 -1.9191 2.00000
321 -1.8749 2.00000
322 -1.8405 2.00000
323 -1.8283 2.00000
324 -1.7927 2.00000
325 -1.7824 2.00000
326 -1.7692 2.00000
327 -1.7538 2.00000
328 -1.7228 2.00000
329 -1.6619 2.00000
330 -1.6234 2.00000
331 -1.6169 2.00000
332 -1.5372 2.00000
333 -1.5250 2.00000
334 -1.4815 2.00000
335 -1.4760 2.00000
336 -1.4483 2.00000
337 -1.4271 2.00000
338 -1.3895 2.00000
339 -1.3768 2.00000
340 -1.2958 2.00000
341 -1.1846 2.00000
342 -0.8821 2.00192
343 -0.7067 2.04021
344 -0.6285 2.07023
345 -0.5310 1.97301
346 -0.5123 1.91464
347 0.5080 -0.00000
348 0.6147 -0.00000
349 0.8123 -0.00000
350 0.8719 -0.00000
351 1.0489 -0.00000
352 1.1791 -0.00000
353 1.6283 -0.00000
354 1.6445 -0.00000
355 1.7930 -0.00000
356 1.8168 -0.00000
357 1.8690 -0.00000
358 1.9366 -0.00000
359 1.9535 -0.00000
360 2.1383 -0.00000
361 2.2007 -0.00000
362 2.7067 -0.00000
363 2.9421 -0.00000
364 3.0382 -0.00000
365 3.0495 -0.00000
366 3.0997 -0.00000
367 3.1908 -0.00000
368 3.2112 -0.00000
369 3.2490 -0.00000
370 3.3314 -0.00000
371 3.3456 -0.00000
372 3.3822 -0.00000
373 3.4093 -0.00000
374 3.4978 -0.00000
375 3.5692 -0.00000
376 3.5739 -0.00000
377 3.6128 -0.00000
378 3.6364 -0.00000
379 3.7139 -0.00000
380 3.8044 -0.00000
381 3.8413 -0.00000
382 4.0174 -0.00000
383 4.1017 -0.00000
384 4.2001 -0.00000
385 4.4291 -0.00000
386 4.5934 -0.00000
387 4.6212 -0.00000
388 4.6515 -0.00000
389 4.6747 -0.00000
390 4.6933 -0.00000
391 4.7488 -0.00000
392 4.7768 -0.00000
393 4.8189 -0.00000
394 4.8470 -0.00000
395 4.8922 -0.00000
396 4.9657 0.00000
397 4.9821 0.00000
398 5.0078 0.00000
399 5.0276 0.00000
400 5.0542 0.00000
401 5.0726 0.00000
402 5.1213 0.00000
403 5.1326 0.00000
404 5.1633 0.00000
405 5.2461 0.00000
406 5.2772 0.00000
407 5.4038 0.00000
408 5.4519 0.00000
409 5.4999 0.00000
410 5.5629 0.00000
411 5.6377 0.00000
412 5.7002 0.00000
413 5.7370 0.00000
414 5.8324 0.00000
415 5.9070 0.00000
416 5.9802 0.00000
417 6.0187 0.00000
418 6.1157 0.00000
419 6.1830 0.00000
420 6.2061 0.00000
421 6.2490 0.00000
422 6.3064 0.00000
423 6.3579 0.00000
424 6.3911 0.00000
425 6.4029 0.00000
426 6.4621 0.00000
427 6.5459 0.00000
428 6.5937 0.00000
429 6.6279 0.00000
430 6.7032 0.00000
431 6.7309 0.00000
432 6.7481 0.00000
433 6.7643 0.00000
434 6.8134 0.00000
435 6.8229 0.00000
436 6.8800 0.00000
437 6.9167 0.00000
438 6.9479 0.00000
439 6.9695 0.00000
440 7.0179 0.00000
441 7.0344 0.00000
442 7.0615 0.00000
443 7.1097 0.00000
444 7.1631 0.00000
445 7.1711 0.00000
446 7.2047 0.00000
447 7.2268 0.00000
448 7.2562 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.933 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.400 -0.004
-0.003 -0.005 -0.003 0.002 -4.289 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.612 0.013 -0.004
0.007 0.009 -0.008 8.400 -0.004 0.013 -18.579 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.112 -4.350 -0.455 -0.030 -0.317 -0.106 -0.003 -0.070
-4.350 2.229 0.287 0.051 0.242 0.067 0.003 0.046
-0.455 0.287 1.886 -0.199 0.247 0.204 -0.039 0.035
-0.030 0.051 -0.199 1.396 0.207 -0.039 0.118 0.027
-0.317 0.242 0.247 0.207 1.526 0.035 0.027 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 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 900.29908 900.29908 900.29908
Ewald -3822.35632 76.95458 -2992.01729 -215.80388 2266.93834 1109.92455
Hartree 5988.04799 9646.61094 6508.97578 -330.70381 1150.10715 201.61720
E(xc) -2772.43255 -2774.29599 -2772.08211 0.96808 5.88096 4.87597
Local -10800.56937-18450.19761-12210.49168 572.61862 -3344.09606 -1232.33759
n-local -1259.94936 -1258.58423 -1257.68276 -7.99324 0.23363 -5.20235
augment 137.08634 139.34588 140.84482 -0.36972 2.25116 0.25884
Kinetic 11610.16805 11702.87388 11662.04330 -17.75153 -85.30848 -74.75407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7061450 -16.9934615 -20.1108627 0.9645064 -3.9932994 4.3825492
in kB -12.9163762 -11.1383501 -13.1816481 0.6321849 -2.6174048 2.8725382
external PRESSURE = -12.4121248 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.493E+02 -.139E+02 -.765E+02 0.528E+02 0.151E+02 0.788E+02 -.354E+01 -.113E+01 -.226E+01 -.580E-03 0.226E-03 -.105E-03
-.556E+02 0.705E+02 -.957E+02 0.561E+02 -.711E+02 0.963E+02 -.528E+00 0.660E+00 -.583E+00 -.360E-03 -.176E-02 -.358E-03
-.514E+02 -.251E+02 -.191E+02 0.520E+02 0.261E+02 0.189E+02 -.592E+00 -.104E+01 0.215E+00 -.450E-04 0.945E-03 -.288E-02
-.288E+02 -.301E+01 -.385E+01 0.324E+02 0.384E+01 0.651E+01 -.355E+01 -.855E+00 -.263E+01 0.984E-03 0.887E-03 -.118E-02
-.538E+02 -.754E+02 -.543E+01 0.539E+02 0.788E+02 0.376E+01 -.148E+00 -.338E+01 0.167E+01 0.284E-02 0.353E-02 -.134E-02
-.593E+02 -.801E+01 0.146E+01 0.588E+02 0.849E+01 -.259E+01 0.538E+00 -.490E+00 0.116E+01 0.297E-02 0.218E-02 0.149E-02
-.396E+02 0.109E+03 -.437E+02 0.392E+02 -.110E+03 0.434E+02 0.447E+00 0.106E+01 0.278E+00 0.339E-02 0.194E-02 0.226E-02
-.359E+02 0.149E+03 -.124E+03 0.356E+02 -.151E+03 0.126E+03 0.235E+00 0.292E+01 -.119E+01 -.529E-03 -.131E-02 -.463E-03
-.929E+01 0.686E+02 0.265E+02 0.675E+01 -.694E+02 -.300E+02 0.252E+01 0.789E+00 0.346E+01 0.186E-02 0.599E-03 0.818E-03
-.440E+02 0.236E+02 0.219E+02 0.411E+02 -.256E+02 -.248E+02 0.287E+01 0.195E+01 0.287E+01 0.254E-02 0.164E-02 0.193E-02
-.331E+02 0.232E+02 0.885E+01 0.344E+02 -.207E+02 -.332E+01 -.131E+01 -.252E+01 -.553E+01 -.599E-03 0.378E-04 0.313E-02
-.967E+02 -.436E+02 0.116E+03 0.982E+02 0.443E+02 -.118E+03 -.152E+01 -.688E+00 0.129E+01 -.974E-05 0.858E-03 0.627E-03
-.607E+02 -.901E+02 0.923E+02 0.626E+02 0.915E+02 -.929E+02 -.195E+01 -.145E+01 0.602E+00 -.120E-03 -.119E-03 0.161E-02
0.364E+02 -.363E+01 0.101E+03 -.365E+02 0.396E+00 -.107E+03 0.103E+00 0.325E+01 0.673E+01 0.791E-03 -.205E-03 0.229E-02
0.147E+03 0.605E+02 -.502E+01 -.148E+03 -.611E+02 0.608E+01 0.135E+01 0.623E+00 -.105E+01 0.712E-03 0.476E-03 0.238E-02
0.129E+03 0.996E+02 0.476E+01 -.130E+03 -.101E+03 -.475E+01 0.146E+01 0.896E+00 -.157E-01 0.951E-03 -.818E-03 -.144E-02
-.130E+02 -.721E+02 0.711E+02 0.166E+02 0.787E+02 -.693E+02 -.361E+01 -.654E+01 -.172E+01 0.341E-03 -.254E-02 0.119E-02
-.103E+03 0.929E+01 0.626E+02 0.105E+03 -.109E+02 -.628E+02 -.196E+01 0.161E+01 0.274E+00 -.871E-03 -.197E-02 0.533E-03
-.140E+03 -.172E+02 0.234E+02 0.142E+03 0.168E+02 -.237E+02 -.223E+01 0.411E+00 0.332E+00 -.230E-03 -.199E-02 -.736E-03
-.264E+02 -.287E+01 0.364E+02 0.239E+02 -.247E+01 -.395E+02 0.252E+01 0.534E+01 0.314E+01 -.249E-02 -.202E-02 -.133E-02
0.622E+02 -.838E+02 0.130E+02 -.636E+02 0.846E+02 -.122E+02 0.143E+01 -.818E+00 -.717E+00 0.394E-03 -.470E-03 -.346E-04
0.915E+02 -.601E+02 0.640E+02 -.935E+02 0.601E+02 -.641E+02 0.200E+01 -.499E-01 0.527E-01 -.177E-02 -.179E-02 0.904E-03
-.336E+02 -.170E+02 -.256E+02 0.345E+02 0.206E+02 0.279E+02 -.911E+00 -.353E+01 -.233E+01 -.126E-02 -.273E-02 -.211E-02
-.427E+02 0.294E+02 -.464E+02 0.436E+02 -.294E+02 0.473E+02 -.955E+00 -.421E-01 -.920E+00 -.177E-02 -.234E-02 -.124E-02
0.352E+02 -.464E+02 -.109E+02 -.357E+02 0.475E+02 0.112E+02 0.478E+00 -.110E+01 -.343E+00 -.186E-02 -.176E-02 -.151E-02
-.295E+02 -.306E+02 -.230E+02 0.311E+02 0.335E+02 0.260E+02 -.155E+01 -.295E+01 -.297E+01 -.108E-02 -.811E-03 -.182E-02
0.106E+03 -.640E+02 -.302E+01 -.108E+03 0.658E+02 0.174E+01 0.230E+01 -.179E+01 0.126E+01 -.304E-02 0.104E-02 -.113E-02
0.984E+02 -.194E+02 -.290E+02 -.992E+02 0.194E+02 0.283E+02 0.893E+00 0.147E-02 0.760E+00 -.925E-03 0.224E-02 0.209E-02
0.289E+02 0.526E+02 -.660E+02 -.285E+02 -.538E+02 0.659E+02 -.390E+00 0.125E+01 0.127E+00 0.406E-03 0.178E-02 0.295E-02
-.468E+02 0.831E+02 -.773E+02 0.493E+02 -.852E+02 0.789E+02 -.247E+01 0.214E+01 -.167E+01 0.789E-03 -.150E-02 0.166E-02
0.833E+02 0.263E+02 -.408E+02 -.854E+02 -.293E+02 0.383E+02 0.203E+01 0.299E+01 0.249E+01 -.980E-03 0.115E-02 0.156E-02
0.645E+02 0.187E+02 -.499E+02 -.658E+02 -.225E+02 0.482E+02 0.126E+01 0.372E+01 0.175E+01 -.154E-02 0.144E-02 0.116E-02
0.788E+02 -.552E+02 -.596E+02 -.746E+02 0.607E+02 0.604E+02 -.417E+01 -.548E+01 -.878E+00 -.185E-02 0.141E-02 0.238E-03
0.264E+02 0.602E+02 -.142E+03 -.260E+02 -.615E+02 0.144E+03 -.408E+00 0.133E+01 -.251E+01 -.770E-03 -.158E-02 0.177E-02
-.402E+02 0.553E+02 -.125E+03 0.412E+02 -.558E+02 0.127E+03 -.106E+01 0.468E+00 -.147E+01 0.147E-02 0.129E-02 0.484E-03
0.706E+02 0.129E+02 -.325E+01 -.760E+02 -.176E+02 0.301E+01 0.538E+01 0.469E+01 0.253E+00 0.161E-02 -.600E-03 0.103E-02
0.117E+03 -.855E+02 0.767E+02 -.117E+03 0.881E+02 -.789E+02 0.624E+00 -.263E+01 0.217E+01 -.273E-02 0.151E-02 -.290E-02
0.134E+03 -.801E+02 0.648E+02 -.136E+03 0.811E+02 -.668E+02 0.107E+01 -.968E+00 0.205E+01 -.319E-02 0.131E-02 -.665E-03
-.420E+02 -.756E+01 -.550E+02 0.437E+02 0.977E+01 0.614E+02 -.169E+01 -.223E+01 -.640E+01 0.208E-02 0.516E-03 -.116E-02
-.163E+03 0.378E+01 0.231E+01 0.165E+03 -.442E+01 -.345E+01 -.203E+01 0.647E+00 0.116E+01 0.301E-02 0.122E-02 -.757E-04
-.189E+03 -.174E+02 -.244E+02 0.191E+03 0.170E+02 0.246E+02 -.217E+01 0.387E+00 -.114E+00 0.177E-02 -.142E-03 0.274E-04
-.772E+02 -.294E+02 0.194E+02 0.765E+02 0.284E+02 -.259E+02 0.697E+00 0.997E+00 0.650E+01 0.315E-03 -.774E-03 -.115E-03
0.799E+02 -.498E+02 -.397E+02 -.813E+02 0.503E+02 0.404E+02 0.141E+01 -.493E+00 -.648E+00 0.381E-03 0.362E-04 0.201E-02
0.129E+03 -.899E+01 -.149E+02 -.131E+03 0.924E+01 0.146E+02 0.213E+01 -.242E+00 0.312E+00 -.132E-02 0.122E-02 0.139E-02
-.299E+02 -.877E+01 -.357E+02 0.297E+02 0.108E+02 0.396E+02 0.251E+00 -.199E+01 -.387E+01 0.867E-03 -.157E-02 -.260E-03
0.483E+02 0.300E+02 0.845E+01 -.492E+02 -.303E+02 -.746E+01 0.851E+00 0.306E+00 -.100E+01 -.526E-03 -.168E-02 0.199E-03
-.515E+02 -.612E+02 0.582E+02 0.522E+02 0.622E+02 -.578E+02 -.617E+00 -.962E+00 -.457E+00 0.993E-03 -.739E-03 -.615E-03
-.399E+02 -.480E+02 0.126E+02 0.392E+02 0.487E+02 -.848E+01 0.761E+00 -.685E+00 -.408E+01 0.813E-03 -.588E-03 -.277E-04
-.102E+03 -.792E+02 0.992E+02 0.104E+03 0.811E+02 -.994E+02 -.243E+01 -.184E+01 0.143E+00 0.596E-03 -.181E-02 0.563E-03
-.191E+02 -.188E+02 0.923E+02 0.199E+02 0.187E+02 -.929E+02 -.784E+00 0.400E-01 0.626E+00 0.115E-02 -.290E-02 -.491E-03
0.114E+03 0.447E+02 0.799E+02 -.115E+03 -.454E+02 -.802E+02 0.887E+00 0.693E+00 0.306E+00 0.206E-02 -.114E-02 -.500E-04
0.138E+03 0.828E+02 0.265E+02 -.140E+03 -.851E+02 -.262E+02 0.258E+01 0.225E+01 -.283E+00 -.277E-04 -.152E-02 -.206E-02
0.738E+02 0.291E+02 0.629E+02 -.726E+02 -.302E+02 -.665E+02 -.123E+01 0.116E+01 0.360E+01 0.107E-02 -.178E-02 -.195E-02
-.179E+02 -.444E+02 0.136E+02 0.169E+02 0.478E+02 -.181E+02 0.102E+01 -.341E+01 0.451E+01 0.153E-02 -.513E-03 0.174E-03
0.373E+02 -.159E+02 -.691E+02 -.390E+02 0.176E+02 0.748E+02 0.169E+01 -.175E+01 -.572E+01 -.168E-03 0.809E-03 0.205E-03
0.161E+03 0.213E+02 0.449E+01 -.163E+03 -.220E+02 -.599E+01 0.242E+01 0.726E+00 0.150E+01 0.886E-03 0.582E-03 -.121E-03
0.157E+03 0.153E+02 -.282E+02 -.158E+03 -.159E+02 0.280E+02 0.153E+01 0.613E+00 0.231E+00 -.191E-03 0.144E-03 0.143E-02
-.155E+02 -.387E+02 -.261E+02 0.172E+02 0.369E+02 0.188E+02 -.175E+01 0.179E+01 0.727E+01 0.111E-02 0.301E-03 0.195E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.172E+01 -.713E+00 -.867E+00 0.774E-03 0.479E-03 0.186E-02
-.144E+03 -.393E+02 -.993E+02 0.147E+03 0.391E+02 0.997E+02 -.228E+01 0.273E+00 -.334E+00 0.234E-02 0.783E-03 0.681E-03
0.215E+01 -.261E+02 -.161E+02 -.814E+01 0.296E+02 0.186E+02 0.599E+01 -.347E+01 -.244E+01 0.471E-03 0.166E-03 -.726E-03
0.371E+02 -.375E+02 0.104E+03 -.376E+02 0.381E+02 -.106E+03 0.461E+00 -.534E+00 0.263E+01 0.977E-03 -.511E-03 0.654E-03
0.970E+02 -.621E+02 0.127E+03 -.978E+02 0.631E+02 -.128E+03 0.883E+00 -.923E+00 0.110E+01 -.863E-03 -.656E-03 0.735E-03
0.312E+02 0.402E+02 0.480E+02 -.276E+02 -.441E+02 -.510E+02 -.364E+01 0.388E+01 0.304E+01 -.123E-02 -.112E-02 0.111E-02
-.169E+02 0.502E+02 -.114E+03 0.168E+02 -.500E+02 0.115E+03 0.392E-01 -.201E+00 -.915E+00 -.160E-02 -.355E-03 0.608E-03
-.757E+02 0.535E+02 -.948E+02 0.766E+02 -.543E+02 0.959E+02 -.980E+00 0.792E+00 -.114E+01 0.413E-03 -.747E-03 0.128E-02
0.557E+02 -.219E+01 0.403E+02 -.573E+02 0.489E+01 -.375E+02 0.166E+01 -.269E+01 -.282E+01 0.101E-02 -.861E-04 -.158E-02
0.825E+02 0.513E+02 0.436E+02 -.836E+02 -.518E+02 -.431E+02 0.111E+01 0.568E+00 -.407E+00 -.227E-03 0.114E-02 -.190E-02
-.304E+02 -.226E+02 0.200E+02 0.305E+02 0.235E+02 -.193E+02 -.164E+00 -.946E+00 -.665E+00 -.133E-02 0.298E-04 -.189E-02
0.396E+02 -.973E+01 0.203E+02 -.420E+02 0.115E+02 -.172E+02 0.242E+01 -.175E+01 -.308E+01 -.850E-03 0.424E-03 -.730E-03
-.116E+03 -.440E+02 -.414E+01 0.119E+03 0.461E+02 0.405E+01 -.265E+01 -.210E+01 0.871E-01 -.385E-03 0.282E-02 0.348E-04
-.797E+02 0.186E+02 -.187E+02 0.808E+02 -.184E+02 0.184E+02 -.109E+01 -.255E+00 0.360E+00 -.105E-02 0.306E-02 0.718E-03
0.582E+02 0.922E+02 0.290E+00 -.587E+02 -.929E+02 -.102E+01 0.570E+00 0.751E+00 0.724E+00 0.117E-03 0.283E-02 0.503E-03
0.139E+03 0.959E+02 0.384E+02 -.141E+03 -.976E+02 -.386E+02 0.239E+01 0.175E+01 0.184E+00 0.803E-04 0.208E-03 -.189E-02
-.736E+01 0.750E+02 0.308E+01 0.980E+01 -.772E+02 -.577E+01 -.246E+01 0.224E+01 0.268E+01 0.661E-03 0.177E-02 -.113E-02
-.526E+02 0.452E+02 -.420E+02 0.538E+02 -.481E+02 0.390E+02 -.118E+01 0.289E+01 0.293E+01 -.186E-02 0.204E-02 0.544E-03
-.194E+02 0.110E+01 -.745E+02 0.164E+02 0.423E+01 0.766E+02 0.298E+01 -.533E+01 -.210E+01 -.390E-04 0.281E-02 0.108E-02
0.766E+02 0.651E+02 0.532E+02 -.783E+02 -.668E+02 -.547E+02 0.177E+01 0.162E+01 0.147E+01 0.185E-02 0.191E-02 0.540E-03
0.713E+02 0.625E+02 0.147E+02 -.734E+02 -.633E+02 -.150E+02 0.209E+01 0.804E+00 0.335E+00 0.969E-03 -.109E-02 -.114E-02
-.753E+02 0.334E+02 -.644E+02 0.785E+02 -.400E+02 0.631E+02 -.327E+01 0.659E+01 0.133E+01 0.297E-02 0.308E-02 0.160E-02
-.144E+03 -.657E+02 -.144E+03 0.146E+03 0.669E+02 0.145E+03 -.172E+01 -.118E+01 -.885E+00 -.108E-02 0.125E-02 0.112E-03
-.154E+03 -.237E+02 -.147E+03 0.157E+03 0.238E+02 0.148E+03 -.255E+01 -.109E+00 -.147E+01 -.859E-03 -.196E-03 -.612E-04
-.475E+02 -.547E+02 0.332E+02 0.445E+02 0.546E+02 -.371E+02 0.298E+01 0.132E+00 0.390E+01 0.380E-03 -.621E-03 -.136E-03
0.733E+00 -.710E+02 -.459E+02 -.768E-01 0.722E+02 0.480E+02 -.669E+00 -.120E+01 -.201E+01 -.929E-03 0.366E-03 0.325E-02
0.118E+03 0.185E+01 0.130E+02 -.120E+03 -.294E+01 -.122E+02 0.203E+01 0.109E+01 -.769E+00 0.183E-02 -.277E-03 -.389E-03
-.225E+02 0.854E+01 0.831E+02 0.262E+02 -.120E+02 -.794E+02 -.370E+01 0.350E+01 -.363E+01 0.121E-02 -.469E-04 0.378E-04
-.839E+02 -.705E+02 0.156E+03 0.855E+02 0.711E+02 -.158E+03 -.161E+01 -.617E+00 0.142E+01 -.248E-03 0.553E-03 -.314E-03
-.135E+03 -.555E+02 0.683E+02 0.138E+03 0.554E+02 -.684E+02 -.317E+01 0.178E+00 0.121E+00 -.148E-03 -.344E-03 0.638E-03
0.407E+02 -.232E+02 0.548E+02 -.412E+02 0.276E+02 -.573E+02 0.552E+00 -.441E+01 0.249E+01 -.112E-02 0.364E-02 -.234E-02
0.936E+01 -.265E+02 -.191E+02 -.101E+02 0.281E+02 0.190E+02 0.680E+00 -.151E+01 0.491E-01 -.111E-03 0.222E-02 -.360E-02
-.760E+02 0.748E+01 0.111E+03 0.761E+02 -.659E+01 -.112E+03 -.765E-01 -.887E+00 0.140E+01 -.932E-03 0.252E-02 -.184E-02
-.154E+02 -.255E+02 0.970E+02 0.131E+02 0.295E+02 -.986E+02 0.231E+01 -.402E+01 0.158E+01 0.706E-03 0.550E-03 0.613E-03
-.132E+03 0.542E+02 0.167E+03 0.133E+03 -.548E+02 -.170E+03 -.881E+00 0.592E+00 0.299E+01 0.116E-03 -.103E-02 0.268E-02
-.105E+03 0.537E+02 0.796E+02 0.106E+03 -.544E+02 -.803E+02 -.504E+00 0.722E+00 0.711E+00 0.419E-03 -.161E-02 0.189E-02
-.451E+02 -.289E+01 -.802E+02 0.454E+02 0.257E+01 0.811E+02 -.221E+00 0.320E+00 -.845E+00 0.180E-03 -.232E-02 0.142E-02
0.238E+02 -.376E+02 -.136E+03 -.255E+02 0.385E+02 0.139E+03 0.162E+01 -.871E+00 -.271E+01 -.499E-03 0.214E-02 -.424E-02
-.177E+02 0.207E+02 -.455E+02 0.199E+02 -.244E+02 0.466E+02 -.226E+01 0.362E+01 -.112E+01 -.133E-02 0.744E-03 -.964E-03
-.281E+02 0.702E+02 0.375E+02 0.307E+02 -.733E+02 -.352E+02 -.253E+01 0.304E+01 -.234E+01 0.138E-02 -.223E-02 0.139E-02
0.405E+02 -.341E+02 0.623E+02 -.437E+02 0.390E+02 -.646E+02 0.316E+01 -.491E+01 0.234E+01 -.249E-02 -.154E-02 0.526E-03
0.658E+02 0.829E+02 0.157E+03 -.664E+02 -.846E+02 -.158E+03 0.618E+00 0.164E+01 0.114E+01 -.129E-02 0.601E-03 0.296E-02
0.837E+02 0.473E+02 0.161E+03 -.847E+02 -.481E+02 -.163E+03 0.100E+01 0.847E+00 0.174E+01 -.873E-03 -.720E-05 0.149E-02
0.185E+02 0.142E+02 0.301E+02 -.142E+02 -.197E+02 -.288E+02 -.433E+01 0.552E+01 -.133E+01 -.124E-02 0.174E-03 0.521E-03
-.859E+01 -.111E+03 -.662E+02 0.889E+01 0.113E+03 0.674E+02 -.308E+00 -.191E+01 -.128E+01 -.888E-03 -.232E-02 -.885E-03
-.450E+02 -.961E+02 -.716E+02 0.459E+02 0.968E+02 0.730E+02 -.921E+00 -.690E+00 -.138E+01 -.281E-02 0.544E-03 -.431E-03
0.634E+02 -.473E+01 0.325E+02 -.674E+02 0.667E+01 -.390E+02 0.404E+01 -.193E+01 0.650E+01 -.343E-03 -.716E-03 0.113E-02
0.112E+03 -.486E+02 -.874E+02 -.114E+03 0.496E+02 0.893E+02 0.188E+01 -.994E+00 -.191E+01 0.837E-03 -.135E-02 -.803E-04
0.108E+03 -.737E+02 -.423E+02 -.109E+03 0.744E+02 0.420E+02 0.973E+00 -.690E+00 0.335E+00 0.163E-02 -.209E-02 0.172E-02
0.450E+02 -.433E+02 0.299E+02 -.463E+02 0.441E+02 -.317E+02 0.128E+01 -.845E+00 0.179E+01 0.812E-03 -.177E-02 0.106E-03
-.272E+02 0.448E+02 0.587E+02 0.269E+02 -.446E+02 -.598E+02 0.315E+00 -.219E+00 0.109E+01 0.287E-03 -.184E-02 0.928E-03
-.612E+02 0.708E+02 0.537E+02 0.622E+02 -.713E+02 -.550E+02 -.108E+01 0.465E+00 0.124E+01 -.787E-03 -.809E-03 -.336E-03
0.108E+03 0.493E+01 0.640E+02 -.113E+03 -.476E+01 -.655E+02 0.486E+01 -.170E+00 0.150E+01 0.110E-02 0.791E-03 0.569E-03
-.129E+03 0.355E+02 -.924E+01 0.137E+03 -.367E+02 0.819E+01 -.825E+01 0.118E+01 0.106E+01 0.328E-02 0.780E-03 -.514E-03
-.409E+02 0.390E+02 0.504E+02 0.427E+02 -.406E+02 -.535E+02 -.180E+01 0.161E+01 0.308E+01 0.153E-02 -.220E-02 -.454E-03
0.826E+02 -.719E+02 -.121E+03 -.837E+02 0.744E+02 0.125E+03 0.111E+01 -.248E+01 -.472E+01 -.280E-02 -.336E-02 0.209E-02
-.974E+02 -.145E+02 0.728E+02 0.101E+03 0.134E+02 -.751E+02 -.355E+01 0.105E+01 0.237E+01 0.411E-02 -.142E-02 0.272E-02
0.709E+02 0.192E+01 -.741E+02 -.694E+02 -.338E+01 0.761E+02 -.156E+01 0.145E+01 -.202E+01 0.276E-02 -.142E-02 -.387E-02
0.312E+02 0.623E+02 0.118E+03 -.329E+02 -.640E+02 -.121E+03 0.173E+01 0.172E+01 0.361E+01 -.294E-02 -.345E-03 -.249E-03
-.160E+00 0.213E+02 -.135E+03 0.545E+00 -.218E+02 0.141E+03 -.378E+00 0.483E+00 -.544E+01 0.448E-02 0.253E-02 0.975E-04
0.111E+02 0.894E+02 0.829E+02 -.141E+02 -.963E+02 -.853E+02 0.303E+01 0.688E+01 0.232E+01 0.498E-02 0.388E-02 -.793E-02
0.652E+02 -.279E+02 0.685E+02 -.663E+02 0.285E+02 -.703E+02 0.108E+01 -.589E+00 0.176E+01 -.460E-02 0.119E-02 0.512E-02
0.134E+03 0.907E+01 0.208E+02 -.159E+03 -.242E+02 0.910E+01 0.246E+02 0.152E+02 -.300E+02 -.392E-02 -.152E-01 0.204E-02
0.640E+02 0.173E+03 -.167E+03 -.837E+02 -.223E+03 0.180E+03 0.197E+02 0.498E+02 -.124E+02 -.105E-01 -.928E-02 -.528E-03
0.721E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.104E+02 -.414E+02 0.349E+02 -.308E-03 0.364E-02 -.375E-02
-.272E+02 0.284E+03 -.140E+03 0.363E+02 -.328E+03 0.174E+03 -.907E+01 0.435E+02 -.343E+02 0.275E-02 -.280E-02 -.126E-02
-.169E+03 -.276E+03 0.209E+02 0.182E+03 0.330E+03 -.282E+02 -.139E+02 -.534E+02 0.729E+01 0.817E-02 0.117E-01 0.752E-02
-.641E+02 -.225E+02 0.104E+03 0.841E+02 0.348E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 0.938E-02 0.290E-02 0.993E-03
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.160E+02 -.704E-03 -.103E-01 -.704E-02
0.158E+03 -.621E+02 0.176E+03 -.196E+03 0.787E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 -.173E-02 -.586E-02 -.750E-02
-.117E+03 0.815E+02 -.250E+03 0.159E+03 -.990E+02 0.283E+03 -.420E+02 0.175E+02 -.325E+02 0.174E-02 0.456E-02 0.545E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.914E+02 0.328E+02 -.441E+02 0.905E+01 -.505E-02 0.711E-02 0.258E-02
-.156E+03 -.258E+02 -.143E+03 0.187E+03 0.179E+02 0.170E+03 -.311E+02 0.792E+01 -.278E+02 0.290E-02 0.195E-02 0.453E-02
-.243E+02 0.216E+03 0.108E+02 -.227E+01 -.262E+03 -.209E+02 0.266E+02 0.461E+02 0.101E+02 0.473E-03 -.660E-02 -.100E-01
-.246E+03 -.248E+03 0.179E+03 0.284E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 -.388E-02 -.209E-02 0.246E-02
0.345E+03 0.132E+03 0.770E+01 -.395E+03 -.152E+03 0.212E+01 0.500E+02 0.201E+02 -.982E+01 0.583E-02 -.485E-02 -.659E-02
-.252E+03 -.995E+02 -.263E+03 0.284E+03 0.103E+03 0.304E+03 -.314E+02 -.392E+01 -.410E+02 0.123E-02 -.136E-02 -.264E-02
-.213E+03 -.569E+02 -.192E+03 0.235E+03 0.833E+02 0.216E+03 -.211E+02 -.263E+02 -.247E+02 0.143E-01 -.648E-02 0.289E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.336E+02 0.444E+02 0.132E+02 0.434E-02 -.491E-02 -.298E-02
-.111E+03 -.659E+02 0.196E+03 0.155E+03 0.912E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 -.401E-02 -.246E-02 0.364E-03
0.218E+03 0.158E+03 0.166E+02 -.269E+03 -.177E+03 -.743E+01 0.506E+02 0.186E+02 -.919E+01 0.483E-02 0.353E-02 -.527E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.384E+02 -.382E+02 -.158E+02 -.622E-02 0.279E-02 0.407E-02
0.113E+03 -.983E+02 -.973E+02 -.122E+03 0.126E+03 0.131E+03 0.844E+01 -.276E+02 -.333E+02 0.188E-02 -.579E-02 -.901E-03
0.219E+03 0.533E+02 -.135E+03 -.245E+03 -.637E+02 0.181E+03 0.256E+02 0.104E+02 -.453E+02 -.339E-02 0.109E-01 -.123E-01
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 0.519E-02 -.927E-03 -.124E-02
0.883E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.315E+03 0.240E+02 -.271E+02 -.411E+02 -.419E-02 0.672E-02 0.336E-02
-.116E+02 0.832E+02 0.274E+03 0.185E+02 -.829E+02 -.330E+03 -.697E+01 -.267E+00 0.559E+02 0.514E-02 -.938E-02 0.123E-01
-.104E+02 -.422E+02 0.194E+01 0.106E+02 0.477E+02 -.419E+01 -.221E+00 -.555E+01 0.225E+01 0.801E-03 0.536E-03 -.313E-03
-.425E+01 0.562E+02 -.475E+02 0.373E+01 -.616E+02 0.499E+02 0.533E+00 0.535E+01 -.242E+01 -.192E-03 -.247E-03 0.144E-04
-.421E+02 -.144E+02 0.543E+02 0.454E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.455E+01 -.527E-03 0.987E-04 0.172E-03
-.240E+02 -.428E+02 0.186E+02 0.279E+02 0.473E+02 -.182E+02 -.381E+01 -.442E+01 -.463E+00 -.555E-03 -.364E-03 0.462E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.114E+01 -.435E+01 0.563E-03 0.286E-03 -.137E-03
0.564E+02 0.469E+02 -.251E+01 -.603E+02 -.512E+02 0.194E+01 0.392E+01 0.427E+01 0.581E+00 0.528E-03 0.229E-03 -.187E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.302E+02 -.212E+02 -.360E+01 0.432E+01 0.181E+01 -.290E-03 -.653E-03 -.686E-04
-.639E+02 -.517E+01 -.114E+01 0.697E+02 0.537E+01 0.167E+01 -.585E+01 -.196E+00 -.523E+00 -.142E-03 -.363E-03 -.823E-04
0.289E+02 -.353E+02 -.111E+02 -.322E+02 0.395E+02 0.134E+02 0.335E+01 -.422E+01 -.226E+01 0.147E-03 -.182E-03 0.562E-04
0.440E+02 0.104E+01 0.174E+02 -.498E+02 -.185E+01 -.175E+02 0.579E+01 0.813E+00 0.174E-01 0.184E-03 -.585E-03 0.121E-03
0.399E+02 -.226E+02 0.225E+01 -.440E+02 0.260E+02 -.479E+01 0.416E+01 -.335E+01 0.254E+01 -.299E-03 0.368E-03 -.209E-03
-.237E+02 0.310E+02 -.248E+02 0.280E+02 -.343E+02 0.274E+02 -.428E+01 0.328E+01 -.251E+01 -.190E-04 -.778E-04 0.152E-03
-.268E+01 0.382E+02 -.614E+02 0.282E+01 -.427E+02 0.653E+02 -.139E+00 0.449E+01 -.397E+01 -.823E-04 -.137E-03 0.630E-04
-.433E+02 0.232E+02 -.558E+02 0.473E+02 -.235E+02 0.599E+02 -.408E+01 0.228E+00 -.414E+01 0.366E-03 0.293E-03 0.254E-03
0.326E+02 -.247E+02 0.330E+02 -.329E+02 0.293E+02 -.367E+02 0.284E+00 -.469E+01 0.370E+01 -.367E-03 -.875E-04 -.351E-03
0.405E+02 -.272E+02 0.345E+02 -.448E+02 0.277E+02 -.384E+02 0.438E+01 -.583E+00 0.391E+01 -.708E-03 0.249E-03 -.409E-04
-.562E+02 0.229E+01 0.156E+02 0.605E+02 -.367E+01 -.193E+02 -.434E+01 0.138E+01 0.370E+01 0.802E-03 0.236E-03 -.369E-03
-.711E+02 -.896E+01 -.119E+02 0.767E+02 0.916E+01 0.136E+02 -.561E+01 -.197E+00 -.167E+01 0.538E-03 -.268E-03 0.140E-03
0.452E+02 -.284E+02 -.234E+02 -.496E+02 0.300E+02 0.270E+02 0.432E+01 -.156E+01 -.357E+01 0.963E-04 -.659E-04 0.448E-03
0.751E+02 -.186E+01 0.962E+01 -.807E+02 0.147E+01 -.113E+02 0.559E+01 0.386E+00 0.167E+01 0.247E-04 0.321E-03 0.259E-03
-.519E+02 -.368E+02 0.301E+02 0.566E+02 0.404E+02 -.304E+02 -.468E+01 -.362E+01 0.246E+00 0.142E-03 -.275E-03 0.255E-03
0.483E+02 0.327E+02 -.610E+01 -.530E+02 -.363E+02 0.633E+01 0.468E+01 0.362E+01 -.211E+00 -.511E-04 -.181E-03 -.516E-03
0.655E+02 0.178E+02 0.127E+02 -.697E+02 -.200E+02 -.164E+02 0.417E+01 0.217E+01 0.376E+01 -.319E-03 -.442E-04 -.324E-03
0.654E+02 0.122E+02 -.874E+01 -.710E+02 -.125E+02 0.103E+02 0.557E+01 0.235E+00 -.156E+01 -.332E-03 0.480E-04 0.484E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.340E+02 0.533E+02 -.402E+01 -.168E+01 -.383E+01 0.907E-04 0.415E-04 0.538E-03
-.711E+02 -.836E+01 -.314E+02 0.768E+02 0.812E+01 0.301E+02 -.576E+01 0.229E+00 0.134E+01 0.544E-03 -.228E-03 -.992E-04
0.116E+02 -.698E+01 0.420E+02 -.108E+02 0.727E+01 -.479E+02 -.765E+00 -.291E+00 0.588E+01 0.386E-03 -.121E-03 0.315E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.282E+01 0.332E+01 0.230E-04 -.209E-03 0.393E-03
-.175E+01 0.145E+02 -.592E+02 0.130E+01 -.143E+02 0.649E+02 0.464E+00 -.240E+00 -.568E+01 -.396E-03 0.910E-05 -.476E-03
-.374E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 -.218E-03 0.751E-04 -.248E-03
-.402E+02 -.251E+02 -.969E+01 0.450E+02 0.287E+02 0.978E+01 -.473E+01 -.360E+01 -.103E+00 -.123E-03 0.558E-03 -.141E-05
0.555E+02 0.318E+02 0.183E+02 -.604E+02 -.352E+02 -.184E+02 0.486E+01 0.339E+01 0.112E+00 0.936E-04 0.772E-04 -.515E-03
0.413E+02 0.310E+02 0.387E+02 -.445E+02 -.354E+02 -.411E+02 0.323E+01 0.445E+01 0.244E+01 0.314E-03 0.369E-03 -.280E-03
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.355E-01 0.830E+00 0.746E-03 0.655E-04 -.185E-03
-.456E+02 -.331E+02 -.476E+02 0.484E+02 0.373E+02 0.504E+02 -.280E+01 -.427E+01 -.279E+01 -.450E-03 -.156E-03 -.142E-03
-.680E+02 -.688E+01 -.522E+02 0.738E+02 0.621E+01 0.538E+02 -.576E+01 0.654E+00 -.156E+01 -.341E-03 0.284E-03 -.554E-04
0.645E+01 -.261E+02 -.574E+02 -.815E+01 0.277E+02 0.625E+02 0.172E+01 -.166E+01 -.516E+01 0.224E-03 -.114E-03 -.110E-02
0.733E+02 0.117E+02 0.338E-01 -.790E+02 -.125E+02 0.109E+01 0.573E+01 0.802E+00 -.111E+01 0.270E-03 -.365E-03 -.238E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.153E+01 -.248E+01 0.515E+01 0.880E-04 0.280E-03 -.408E-03
-.411E+02 -.185E+02 0.137E+02 0.469E+02 0.196E+02 -.147E+02 -.576E+01 -.111E+01 0.979E+00 0.169E-03 -.577E-05 -.704E-04
-.407E+02 0.218E+02 0.635E+02 0.431E+02 -.231E+02 -.687E+02 -.233E+01 0.137E+01 0.524E+01 0.315E-03 -.349E-03 0.603E-03
0.242E+02 -.180E+02 -.570E+02 -.266E+02 0.194E+02 0.623E+02 0.241E+01 -.140E+01 -.522E+01 -.344E-03 0.736E-03 -.592E-03
0.229E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.439E-01 0.504E+01 0.300E+01 -.684E-03 -.294E-03 0.129E-03
0.381E+02 0.216E+02 0.615E+02 -.417E+02 -.223E+02 -.661E+02 0.353E+01 0.641E+00 0.464E+01 -.418E-03 -.421E-03 -.164E-03
-.316E-01 -.464E+02 -.372E+02 -.837E-01 0.515E+02 0.402E+02 0.115E+00 -.507E+01 -.296E+01 -.133E-03 0.284E-03 0.255E-03
-.277E+02 -.340E+02 -.469E+02 0.310E+02 0.345E+02 0.517E+02 -.335E+01 -.501E+00 -.478E+01 -.991E-04 0.626E-04 0.533E-03
0.378E+02 -.162E+02 -.447E+02 -.399E+02 0.176E+02 0.501E+02 0.209E+01 -.137E+01 -.534E+01 -.159E-04 -.591E-04 0.304E-03
0.440E+02 -.294E+02 -.180E+02 -.488E+02 0.325E+02 0.184E+02 0.484E+01 -.309E+01 -.437E+00 -.175E-04 -.210E-03 0.563E-03
-.143E+02 0.261E+02 0.249E+02 0.165E+02 -.277E+02 -.299E+02 -.221E+01 0.152E+01 0.507E+01 0.252E-04 -.685E-03 -.356E-04
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.495E+01 0.293E+01 0.472E+00 -.336E-03 -.200E-03 -.119E-04
0.561E+02 0.238E+01 0.318E+02 -.617E+02 -.424E+01 -.361E+02 0.559E+01 0.185E+01 0.432E+01 -.947E-04 0.340E-03 -.101E-03
0.934E+01 -.180E+02 0.176E+02 -.123E+02 0.199E+02 -.225E+02 0.291E+01 -.182E+01 0.486E+01 0.255E-03 -.601E-03 0.592E-04
-----------------------------------------------------------------------------------------------
0.827E+01 0.488E+01 0.604E+02 -.233E-12 -.120E-11 -.764E-12 -.835E+01 -.489E+01 -.603E+02 0.411E-01 -.308E-01 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60220 6.01882 11.88442 0.039759 0.060594 0.000804
0.29824 6.71921 12.48396 -0.016670 0.003026 -0.008004
0.38327 7.99482 11.90677 0.005577 0.009334 0.005643
12.77358 8.11076 10.87462 0.015962 -0.025338 0.027237
1.30579 8.93896 12.34492 -0.001024 0.006922 0.001729
2.11953 8.52430 13.39294 0.014942 -0.005567 0.029566
2.04691 7.20660 0.48178 0.006405 -0.008939 0.018671
1.14037 6.25280 0.03272 -0.008213 -0.001205 -0.000466
2.89854 7.17485 1.70016 -0.013388 0.020909 -0.022097
3.01459 9.32177 0.76561 -0.030722 -0.062006 -0.000797
3.65965 9.07459 3.13372 -0.008680 -0.001858 -0.005721
4.59332 10.09960 3.27607 0.005557 0.010238 0.005675
4.67742 10.81334 4.47377 0.004243 0.000053 -0.018343
3.82238 10.48257 5.52266 -0.000206 0.018786 0.012795
2.89380 9.44190 5.38862 -0.009483 0.006129 0.013530
2.81284 8.73942 4.19962 -0.006195 -0.003063 -0.004187
4.46493 12.28841 7.04570 0.017386 0.021245 -0.005329
5.85316 12.39276 7.07925 0.001126 0.019562 0.004086
6.43500 0.05154 7.62155 0.008985 -0.002342 0.004585
5.62681 1.05996 8.15043 -0.009941 -0.010851 -0.003360
4.23387 0.96165 8.07293 0.002701 0.005982 0.008377
3.65915 13.31062 7.53527 -0.002304 0.012172 0.000785
7.18323 2.08595 9.84880 -0.015384 0.039807 0.003788
7.30000 3.45701 10.42316 -0.008588 -0.013064 -0.015175
6.33792 4.27026 9.81575 0.003976 -0.017984 -0.007801
5.65195 3.47225 8.77398 0.020818 0.011253 0.024673
6.13266 5.60051 10.17282 -0.007766 0.000478 -0.015902
7.00662 6.08518 11.13847 0.011035 -0.000393 0.005038
7.98825 5.27903 11.72142 0.006549 0.016970 0.005477
8.15912 3.93530 11.40734 0.007440 -0.008136 0.004834
8.84165 6.13315 12.57762 -0.015554 0.013793 -0.016019
7.19769 7.47898 11.62693 0.022432 -0.009061 0.005032
9.26099 8.59222 12.57623 0.010296 0.009697 -0.007097
10.26558 8.50055 0.07897 0.005760 -0.007693 0.008314
11.25594 9.47428 0.10975 -0.007744 -0.002911 0.000278
11.22561 10.56424 12.67353 -0.002312 -0.008961 0.011456
10.18962 10.66738 11.74540 -0.017124 -0.006302 -0.012677
9.20892 9.68110 11.69074 0.006453 0.006006 -0.012675
12.58048 11.97401 0.45610 -0.004906 -0.009567 -0.016822
0.44910 12.10682 0.83125 0.001317 0.003334 0.017569
0.76785 12.50748 2.13495 0.006303 0.000672 0.009857
13.20899 12.80941 3.02783 -0.002222 -0.005745 -0.000829
11.87514 12.78199 2.59730 -0.000477 0.001581 0.006981
11.55574 12.35093 1.32584 0.003046 0.001862 0.010205
12.55731 12.33261 5.32417 0.003977 0.025429 0.017973
12.61075 13.04867 6.60572 0.011950 0.009474 -0.019704
0.19386 0.49801 6.50510 0.008150 0.013566 0.009285
0.67618 0.54909 5.07941 0.008667 0.005579 0.002620
0.61262 1.19129 7.63899 0.002045 0.008157 -0.000688
13.31523 0.99015 8.78971 -0.012319 -0.011890 0.017275
12.15228 0.22443 8.76717 -0.004608 0.004101 -0.013705
11.78711 12.91082 7.71184 0.005876 0.002266 0.000095
11.45747 0.33267 10.06276 -0.013731 0.004519 0.012062
0.04619 1.51728 10.20600 0.005933 0.004829 -0.002651
11.92417 1.50379 12.22192 -0.001790 -0.004669 -0.001892
10.57498 1.51874 12.62117 0.000544 -0.001308 0.003474
10.21036 1.93210 0.41986 0.004420 0.000953 -0.007606
11.18167 2.39863 1.30711 -0.006700 0.001031 -0.005620
12.52675 2.36471 0.93127 -0.008891 -0.001577 -0.003070
12.89892 1.92612 13.14586 -0.001625 -0.002573 0.007804
9.78798 3.39263 3.07194 0.000911 -0.004753 -0.010139
8.83788 4.03614 2.27180 -0.017156 0.010738 0.007480
7.77172 4.71960 2.86487 -0.001266 0.007019 -0.009777
7.64369 4.76579 4.25193 -0.004153 0.004679 -0.004644
8.58919 4.10416 5.04880 0.013595 -0.000966 0.011682
9.64979 3.41760 4.46839 -0.005735 0.005016 0.004379
5.40873 5.39353 5.42185 0.007439 0.007042 0.002144
5.13453 6.53523 6.37242 0.017336 0.005708 -0.004114
6.24538 7.38773 6.36314 -0.005120 -0.000171 0.001148
7.18799 6.89799 5.33278 0.013342 0.006615 -0.006532
6.39192 8.46801 7.23168 0.002115 -0.004196 -0.001600
5.32375 8.67854 8.09235 -0.025015 0.010989 0.014836
4.16815 7.89578 8.05202 -0.000115 -0.004979 -0.007857
4.04265 6.79205 7.20340 -0.005796 -0.003100 -0.003085
3.16639 8.52253 8.96330 -0.020466 -0.012039 -0.003506
5.12580 9.77876 9.06957 0.004431 -0.001633 -0.011365
3.06452 10.81394 10.04226 0.001430 0.005036 -0.002089
1.70042 10.96999 9.77287 -0.001781 -0.007971 -0.009184
1.03022 12.13787 10.12742 0.000363 -0.017123 -0.007237
1.73294 13.21685 10.66973 0.006027 0.009384 0.002290
3.06328 13.02011 11.05580 -0.013058 -0.001729 -0.008709
3.72136 11.82385 10.76881 0.004151 -0.020290 -0.011394
1.49239 3.67044 10.06641 0.000864 -0.005958 -0.015784
0.09293 3.09108 10.21639 -0.013208 0.006017 0.033675
12.56726 3.61627 9.23054 0.027076 -0.004077 -0.009451
12.96731 4.32680 8.15143 -0.003791 -0.001844 -0.004161
0.90565 4.55261 7.87302 -0.013572 -0.011421 0.003305
1.86099 4.21013 8.76693 0.019114 0.003387 -0.002420
11.07873 5.88838 7.94498 -0.012999 -0.028333 0.051495
10.87255 7.01337 7.03190 -0.013723 0.020738 -0.005758
11.51578 6.72828 5.81837 -0.004149 0.003609 0.011133
12.30167 5.48418 6.00389 0.001146 -0.014835 0.013770
11.39108 7.55313 4.70433 -0.002748 0.003181 0.013000
10.63339 8.69896 4.92319 0.024564 -0.026162 -0.001095
10.11329 9.03089 6.17594 0.003501 -0.003735 0.001457
10.18989 8.19523 7.27674 0.011645 0.002128 -0.013304
9.33738 10.27790 6.05337 0.011340 -0.007783 -0.015156
10.09931 9.68062 3.94679 0.010663 0.005800 -0.042155
8.61746 11.70794 4.17463 -0.002480 0.008355 -0.002716
7.82199 11.59386 3.03092 0.016447 -0.003443 0.016939
7.02615 12.66301 2.62298 -0.002779 0.021593 0.007274
7.03006 0.37768 3.33888 0.000811 0.003605 0.003065
7.86951 0.50461 4.45032 -0.001877 -0.006996 -0.012302
8.66464 12.91653 4.88112 -0.000231 -0.006290 -0.012095
5.58282 1.73432 1.94776 -0.014811 0.010500 -0.001821
4.39444 2.46206 2.05396 0.004001 -0.000590 -0.015266
3.75225 2.87106 0.88852 -0.002193 0.003188 -0.000088
4.27704 2.58340 13.10364 -0.009578 0.002451 0.003501
5.46129 1.85142 13.02295 -0.001950 -0.000507 -0.015594
6.13439 1.41666 0.70479 -0.005042 0.001919 0.000656
12.06225 6.91318 10.96885 0.008759 0.005896 0.004116
3.39678 8.49529 1.85968 -0.002936 0.007343 0.010184
6.18700 2.17212 8.83942 0.002231 -0.009484 0.006020
8.40157 7.47077 12.37878 0.002808 -0.016390 -0.007020
13.38922 13.02821 4.42709 0.003747 0.010123 0.005571
12.28157 1.07906 10.90666 -0.001422 -0.011023 -0.016145
6.72010 5.64600 4.91172 -0.000071 0.002455 0.009011
3.76769 9.68909 9.50352 0.011643 -0.004132 -0.013785
12.04533 5.05261 7.34924 0.001192 0.002929 -0.024249
9.31205 10.59104 4.69118 0.000541 0.006330 0.012328
3.78365 11.11455 6.74240 -0.013537 -0.013302 -0.019946
12.17762 4.89681 12.12781 0.005210 -0.007678 0.003141
12.52994 9.01736 10.09051 -0.000435 -0.026619 0.013622
3.10047 6.24206 2.46239 0.000916 0.027289 0.012315
3.32105 10.49484 0.62692 0.005742 0.018678 -0.005758
12.25506 11.51017 12.67081 -0.009076 -0.008046 0.002562
7.76701 1.07162 10.18794 -0.001961 -0.003638 0.010593
4.79511 3.84809 7.98566 0.003413 -0.001770 0.005696
9.76166 5.77442 13.29499 -0.009772 -0.013298 -0.013457
6.48366 8.44892 11.42091 0.002696 -0.013907 -0.010727
10.93409 2.77539 2.62034 -0.010624 0.007924 0.011156
11.94751 11.29973 5.08282 -0.013571 -0.016575 0.009151
1.50590 1.28556 4.57786 -0.010646 -0.018350 -0.001345
10.34757 13.34117 10.34662 0.004698 0.015771 -0.000652
2.25327 3.74627 11.03764 -0.003035 -0.003366 -0.007258
1.23237 1.03466 10.84192 0.015652 -0.015354 0.008151
4.70976 4.44546 5.13133 -0.015932 0.004753 0.004815
8.18351 7.45622 4.89196 -0.013906 -0.000483 0.011801
2.02713 8.12276 9.17465 0.004278 0.001412 -0.000957
5.93790 10.61790 9.41223 0.007649 -0.003556 -0.010445
6.20146 1.44839 3.15019 0.000600 0.010378 0.007065
10.52591 5.68379 9.02498 0.021674 -0.006031 -0.017059
13.05296 4.92108 5.22740 0.002895 -0.004655 -0.020515
8.78183 10.89535 6.95810 -0.019533 0.015650 0.034339
10.23970 9.69672 2.73847 -0.011119 0.017484 0.006547
1.34789 9.94788 11.93937 -0.010707 -0.019033 0.001047
1.04376 5.26452 0.48386 0.015782 0.015620 0.010950
5.23057 10.36979 2.43691 0.001833 -0.000350 -0.003242
5.38559 11.63439 4.57030 0.006098 -0.005642 -0.012640
2.21462 9.22440 6.21359 -0.000186 0.005218 -0.001357
2.07235 7.94808 4.08227 -0.001626 0.010905 0.017518
6.49638 11.58754 6.73184 0.014730 0.005072 -0.000308
7.51888 0.10714 7.70748 0.004325 -0.000947 0.008714
3.60943 1.74343 8.49908 -0.007551 -0.004713 0.001408
2.58137 13.16890 7.52828 0.002283 0.005783 0.002372
5.36888 6.21890 9.70365 0.006908 -0.000999 -0.001297
8.93902 3.32823 11.86726 -0.002963 -0.002220 0.001367
10.28897 7.69093 0.80109 -0.003962 0.012001 -0.014824
12.03206 9.43112 0.87311 -0.018438 -0.009539 -0.007036
10.14438 11.51700 11.06628 0.006056 -0.016084 0.008531
8.40513 9.77004 10.95967 0.028056 0.002063 0.005808
1.24615 11.84762 0.13492 0.010498 -0.003979 -0.001069
1.81008 12.54204 2.45316 0.009549 -0.001402 -0.000915
11.07763 13.07497 3.27922 -0.006395 0.004030 0.001928
10.51639 12.28052 1.00881 -0.002888 0.000574 0.002316
1.47618 1.85412 7.60976 0.004699 -0.003847 -0.018496
10.92426 12.24302 7.74088 -0.003540 0.001450 0.017804
9.80876 1.14550 11.94453 -0.014178 -0.007526 -0.001697
9.16286 1.89323 0.71594 -0.014544 -0.001031 -0.001345
13.28543 2.68488 1.64742 0.002887 -0.004237 -0.006265
0.48629 1.88901 12.89128 0.004441 -0.005676 -0.001255
8.96884 4.07155 1.19348 -0.017273 0.003366 0.003777
7.05426 5.25273 2.23908 -0.001018 0.001397 0.003960
8.50029 4.15348 6.13698 0.007775 -0.005429 -0.012824
10.39950 2.91401 5.08130 -0.007928 0.007046 -0.006646
7.26558 9.11889 7.24165 0.013214 0.001183 -0.008733
3.14792 6.17411 7.18434 -0.016488 0.004606 0.006590
1.12512 10.16994 9.31516 -0.009799 -0.011206 -0.010248
13.43162 12.16077 9.96749 -0.004013 -0.005364 -0.002711
3.59050 0.35240 11.53854 0.007288 -0.013430 -0.002175
4.76077 11.70730 11.06161 0.016879 -0.014762 -0.001855
13.22984 3.39149 11.22598 0.017124 -0.028054 -0.014168
11.51004 3.44948 9.43196 0.004567 -0.003970 0.009989
1.17882 5.02957 6.93132 -0.005215 -0.004159 -0.000998
2.91379 4.42623 8.58898 -0.007016 -0.005164 -0.004253
11.82514 7.30078 3.73652 -0.010916 0.015124 -0.013445
9.73891 8.44264 8.23782 0.003089 -0.014338 0.011753
7.80206 10.65544 2.47807 -0.004501 -0.008687 -0.005948
6.37139 12.54670 1.76167 -0.020301 0.010686 -0.014413
7.85403 1.44024 5.00416 -0.000016 0.022648 0.009435
9.29522 13.01156 5.76192 0.017529 -0.010321 0.015773
4.00714 2.71054 3.04302 0.002824 0.003292 0.004021
2.83246 3.45236 0.96654 -0.004632 0.010316 -0.006458
5.87958 1.57259 12.05551 -0.008014 0.002448 -0.001539
7.07089 0.86618 0.62743 0.000563 0.002543 0.001312
11.27866 6.65979 10.35887 -0.004628 -0.004253 -0.006526
3.75789 2.90778 12.20409 -0.007613 -0.002856 -0.002720
-----------------------------------------------------------------------------------
total drift: -0.034979 -0.042860 0.027276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4868771268 eV
energy without entropy= -1428.5347724676 energy(sigma->0) = -1428.50284224
d Force = 0.1993415E-03[ 0.282E-04, 0.370E-03] d Energy = 0.2033774E-03-0.404E-05
d Force =-0.6280370E+00[-0.629E+00,-0.628E+00] d Ewald =-0.6280369E+00-0.165E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6654572E-03 (-0.9900440E-02)
number of electron 692.0000028 magnetization
augmentation part 29.5045661 magnetization
free energy = -0.142848754788E+04 energy without entropy= -0.142853552434E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1948270E-03 (-0.2462510E-03)
number of electron 692.0000028 magnetization
augmentation part 29.5044350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8660
0.8660
free energy = -0.142848774270E+04 energy without entropy= -0.142853561286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1325957E-04 (-0.7139516E-05)
number of electron 692.0000028 magnetization
augmentation part 29.5047294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
0.9387 1.8598
free energy = -0.142848772944E+04 energy without entropy= -0.142853564445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2833331E-05 (-0.4247886E-05)
number of electron 692.0000028 magnetization
augmentation part 29.5047294 magnetization
free energy = -0.142848772661E+04 energy without entropy= -0.142853559144E+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 -57.1312 2 -55.2154 3 -55.2342 4 -57.1532 5 -55.0757
6 -55.2828 7 -55.2994 8 -55.1824 9 -57.2257 10 -57.2447
11 -55.3456 12 -54.4263 13 -54.3079 14 -55.8613 15 -54.3640
16 -54.4769 17 -55.6733 18 -54.2491 19 -54.3491 20 -55.3983
21 -54.4002 22 -54.2390 23 -57.4131 24 -55.5213 25 -55.5189
26 -57.4582 27 -55.4196 28 -55.5272 29 -55.4906 30 -55.3369
31 -57.3834 32 -57.4358 33 -55.3041 34 -54.1079 35 -54.0565
36 -55.4132 37 -53.8607 38 -54.1254 39 -55.5586 40 -54.1259
41 -54.2944 42 -55.2440 43 -54.2532 44 -54.1116 45 -57.2962
46 -55.3224 47 -55.4016 48 -57.2898 49 -55.2680 50 -55.4723
51 -55.2441 52 -55.1904 53 -56.9322 54 -57.4817 55 -55.3612
56 -54.1924 57 -54.2795 58 -55.6873 59 -54.1663 60 -54.2621
61 -55.9690 62 -54.3707 63 -54.5513 64 -55.3982 65 -54.6572
66 -54.5008 67 -57.2094 68 -55.3847 69 -55.3850 70 -57.2720
71 -55.2239 72 -55.3293 73 -55.3750 74 -55.3043 75 -57.3164
76 -57.1645 77 -55.3061 78 -54.1614 79 -54.2132 80 -55.7413
81 -54.1290 82 -54.1836 83 -56.4338 84 -55.0042 85 -55.0001
86 -56.0155 87 -55.1683 88 -54.6048 89 -57.8481 90 -55.5800
91 -55.5855 92 -57.6944 93 -55.3946 94 -55.4213 95 -55.4026
96 -55.3840 97 -57.3300 98 -57.2736 99 -55.4299 100 -54.5271
101 -54.4182 102 -55.8462 103 -54.2970 104 -54.5046 105 -55.4478
106 -53.7766 107 -53.8387 108 -53.6398 109 -53.9701 110 -54.0349
111 -70.2559 112 -70.5986 113 -70.8958 114 -70.8487 115 -70.6753
116 -70.5472 117 -70.5822 118 -70.6841 119 -71.1644 120 -70.7858
121 -77.2524 122 -75.8233 123 -75.7979 124 -75.9260 125 -75.9805
126 -76.8394 127 -76.0830 128 -76.1774 129 -76.1245 130 -76.1386
131 -77.2827 132 -76.0737 133 -75.9246 134 -75.5146 135 -75.7406
136 -77.1817 137 -75.8374 138 -76.0044 139 -75.9996 140 -75.8689
141 -77.1235 142 -76.6744 143 -76.4216 144 -76.0480 145 -75.9669
146 -37.9311 147 -38.0838 148 -37.6066 149 -37.6170 150 -37.7386
151 -37.7494 152 -37.4662 153 -37.4907 154 -37.7309 155 -37.6330
156 -38.3885 157 -38.1941 158 -37.2599 159 -37.3885 160 -36.9294
161 -37.2546 162 -37.3160 163 -37.4059 164 -37.5587 165 -37.4188
166 -38.2667 167 -38.0977 168 -37.2335 169 -37.7019 170 -37.3924
171 -37.4186 172 -37.6022 173 -37.7051 174 -38.0135 175 -37.8466
176 -38.1616 177 -38.2507 178 -37.2588 179 -37.6638 180 -37.3608
181 -37.1916 182 -37.8414 183 -38.0903 184 -38.1688 185 -37.7294
186 -38.3147 187 -38.3515 188 -37.6937 189 -37.7400 190 -37.5889
191 -37.8046 192 -36.8744 193 -37.0324 194 -37.3298 195 -37.5686
196 -39.8395 197 -36.8019
E-fermi : -0.3739 XC(G=0): -7.3713 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9710 2.00000
2 -22.6605 2.00000
3 -22.6344 2.00000
4 -22.6044 2.00000
5 -22.5872 2.00000
6 -22.5619 2.00000
7 -22.5500 2.00000
8 -22.5203 2.00000
9 -22.4417 2.00000
10 -22.4215 2.00000
11 -22.3796 2.00000
12 -22.3679 2.00000
13 -22.3329 2.00000
14 -22.2510 2.00000
15 -22.1991 2.00000
16 -22.0851 2.00000
17 -22.0643 2.00000
18 -21.9594 2.00000
19 -21.9104 2.00000
20 -21.8694 2.00000
21 -21.8652 2.00000
22 -21.8434 2.00000
23 -21.7782 2.00000
24 -21.7164 2.00000
25 -21.4743 2.00000
26 -20.2645 2.00000
27 -19.9217 2.00000
28 -19.8699 2.00000
29 -19.8531 2.00000
30 -19.7473 2.00000
31 -19.7087 2.00000
32 -19.6996 2.00000
33 -19.6678 2.00000
34 -19.6252 2.00000
35 -19.3583 2.00000
36 -18.1531 2.00000
37 -18.0710 2.00000
38 -17.9436 2.00000
39 -17.9078 2.00000
40 -17.7200 2.00000
41 -17.2687 2.00000
42 -17.1080 2.00000
43 -17.0905 2.00000
44 -16.9586 2.00000
45 -16.8784 2.00000
46 -16.8198 2.00000
47 -16.7456 2.00000
48 -16.6658 2.00000
49 -16.5647 2.00000
50 -16.3895 2.00000
51 -16.0039 2.00000
52 -15.9282 2.00000
53 -15.8365 2.00000
54 -15.7288 2.00000
55 -15.5950 2.00000
56 -15.3373 2.00000
57 -15.2653 2.00000
58 -15.2196 2.00000
59 -15.0428 2.00000
60 -14.9759 2.00000
61 -14.9601 2.00000
62 -14.7624 2.00000
63 -14.7327 2.00000
64 -14.6991 2.00000
65 -14.3992 2.00000
66 -14.3258 2.00000
67 -14.2648 2.00000
68 -14.1975 2.00000
69 -14.1752 2.00000
70 -14.1510 2.00000
71 -14.0611 2.00000
72 -14.0048 2.00000
73 -13.9618 2.00000
74 -13.9497 2.00000
75 -13.9011 2.00000
76 -13.8390 2.00000
77 -13.6933 2.00000
78 -13.6307 2.00000
79 -13.4711 2.00000
80 -13.3639 2.00000
81 -13.0194 2.00000
82 -12.8965 2.00000
83 -12.8725 2.00000
84 -12.7527 2.00000
85 -12.6379 2.00000
86 -12.5351 2.00000
87 -12.5201 2.00000
88 -12.4810 2.00000
89 -12.4254 2.00000
90 -12.2645 2.00000
91 -12.1550 2.00000
92 -11.9868 2.00000
93 -11.9358 2.00000
94 -11.7163 2.00000
95 -11.6743 2.00000
96 -11.5956 2.00000
97 -11.4451 2.00000
98 -11.4284 2.00000
99 -11.3050 2.00000
100 -11.1799 2.00000
101 -11.1442 2.00000
102 -11.0489 2.00000
103 -11.0206 2.00000
104 -10.9735 2.00000
105 -10.9523 2.00000
106 -10.8742 2.00000
107 -10.8130 2.00000
108 -10.6678 2.00000
109 -10.6254 2.00000
110 -10.5496 2.00000
111 -10.5264 2.00000
112 -10.5047 2.00000
113 -10.3977 2.00000
114 -10.3519 2.00000
115 -10.3127 2.00000
116 -10.2503 2.00000
117 -10.2442 2.00000
118 -10.1757 2.00000
119 -10.1630 2.00000
120 -10.0755 2.00000
121 -10.0360 2.00000
122 -9.9803 2.00000
123 -9.8970 2.00000
124 -9.7784 2.00000
125 -9.6878 2.00000
126 -9.5524 2.00000
127 -9.4516 2.00000
128 -9.3982 2.00000
129 -9.3080 2.00000
130 -9.1945 2.00000
131 -9.1545 2.00000
132 -9.0945 2.00000
133 -9.0777 2.00000
134 -9.0222 2.00000
135 -8.9238 2.00000
136 -8.8397 2.00000
137 -8.7928 2.00000
138 -8.7792 2.00000
139 -8.7586 2.00000
140 -8.6844 2.00000
141 -8.6691 2.00000
142 -8.4420 2.00000
143 -8.3808 2.00000
144 -8.3257 2.00000
145 -8.2609 2.00000
146 -8.1216 2.00000
147 -8.0838 2.00000
148 -8.0530 2.00000
149 -7.9950 2.00000
150 -7.8797 2.00000
151 -7.8403 2.00000
152 -7.8193 2.00000
153 -7.7705 2.00000
154 -7.7564 2.00000
155 -7.6866 2.00000
156 -7.6441 2.00000
157 -7.5988 2.00000
158 -7.5485 2.00000
159 -7.5055 2.00000
160 -7.3986 2.00000
161 -7.3689 2.00000
162 -7.3191 2.00000
163 -7.2771 2.00000
164 -7.1926 2.00000
165 -7.1741 2.00000
166 -7.1373 2.00000
167 -7.1160 2.00000
168 -7.1023 2.00000
169 -7.0928 2.00000
170 -7.0795 2.00000
171 -7.0295 2.00000
172 -7.0074 2.00000
173 -6.9985 2.00000
174 -6.9750 2.00000
175 -6.9388 2.00000
176 -6.9119 2.00000
177 -6.8864 2.00000
178 -6.8648 2.00000
179 -6.8289 2.00000
180 -6.7957 2.00000
181 -6.7883 2.00000
182 -6.7719 2.00000
183 -6.7214 2.00000
184 -6.7152 2.00000
185 -6.6680 2.00000
186 -6.6638 2.00000
187 -6.6365 2.00000
188 -6.6163 2.00000
189 -6.5660 2.00000
190 -6.5493 2.00000
191 -6.5023 2.00000
192 -6.4554 2.00000
193 -6.4343 2.00000
194 -6.4182 2.00000
195 -6.3752 2.00000
196 -6.3576 2.00000
197 -6.3533 2.00000
198 -6.3330 2.00000
199 -6.3138 2.00000
200 -6.2679 2.00000
201 -6.2484 2.00000
202 -6.2037 2.00000
203 -6.1707 2.00000
204 -6.1570 2.00000
205 -6.1234 2.00000
206 -6.1020 2.00000
207 -6.0850 2.00000
208 -6.0748 2.00000
209 -6.0278 2.00000
210 -6.0000 2.00000
211 -5.9810 2.00000
212 -5.9706 2.00000
213 -5.9266 2.00000
214 -5.9182 2.00000
215 -5.8919 2.00000
216 -5.8842 2.00000
217 -5.8677 2.00000
218 -5.8442 2.00000
219 -5.8257 2.00000
220 -5.8017 2.00000
221 -5.7766 2.00000
222 -5.7480 2.00000
223 -5.7284 2.00000
224 -5.6876 2.00000
225 -5.6696 2.00000
226 -5.6589 2.00000
227 -5.6145 2.00000
228 -5.5930 2.00000
229 -5.5519 2.00000
230 -5.5270 2.00000
231 -5.5074 2.00000
232 -5.4952 2.00000
233 -5.4937 2.00000
234 -5.4368 2.00000
235 -5.4255 2.00000
236 -5.3775 2.00000
237 -5.3545 2.00000
238 -5.3322 2.00000
239 -5.3020 2.00000
240 -5.2828 2.00000
241 -5.2595 2.00000
242 -5.2286 2.00000
243 -5.2151 2.00000
244 -5.1861 2.00000
245 -5.1646 2.00000
246 -5.1531 2.00000
247 -5.0948 2.00000
248 -5.0810 2.00000
249 -5.0675 2.00000
250 -5.0577 2.00000
251 -5.0307 2.00000
252 -4.9876 2.00000
253 -4.9547 2.00000
254 -4.9398 2.00000
255 -4.9108 2.00000
256 -4.8927 2.00000
257 -4.8273 2.00000
258 -4.8174 2.00000
259 -4.7909 2.00000
260 -4.7584 2.00000
261 -4.7472 2.00000
262 -4.7087 2.00000
263 -4.6680 2.00000
264 -4.6178 2.00000
265 -4.6030 2.00000
266 -4.5354 2.00000
267 -4.4621 2.00000
268 -4.3730 2.00000
269 -4.3250 2.00000
270 -4.2902 2.00000
271 -4.2655 2.00000
272 -4.1247 2.00000
273 -4.1202 2.00000
274 -4.0870 2.00000
275 -4.0578 2.00000
276 -3.9690 2.00000
277 -3.9656 2.00000
278 -3.8416 2.00000
279 -3.7886 2.00000
280 -3.6835 2.00000
281 -3.5762 2.00000
282 -3.5357 2.00000
283 -3.4305 2.00000
284 -3.4146 2.00000
285 -3.4009 2.00000
286 -3.3863 2.00000
287 -3.2529 2.00000
288 -3.1107 2.00000
289 -3.0424 2.00000
290 -2.9647 2.00000
291 -2.9136 2.00000
292 -2.8795 2.00000
293 -2.8469 2.00000
294 -2.8448 2.00000
295 -2.8258 2.00000
296 -2.7899 2.00000
297 -2.7593 2.00000
298 -2.7295 2.00000
299 -2.7191 2.00000
300 -2.6566 2.00000
301 -2.6093 2.00000
302 -2.6051 2.00000
303 -2.5772 2.00000
304 -2.5377 2.00000
305 -2.4914 2.00000
306 -2.4705 2.00000
307 -2.4507 2.00000
308 -2.3688 2.00000
309 -2.3556 2.00000
310 -2.3494 2.00000
311 -2.3315 2.00000
312 -2.2994 2.00000
313 -2.2755 2.00000
314 -2.2680 2.00000
315 -2.2124 2.00000
316 -2.1979 2.00000
317 -2.1669 2.00000
318 -2.0522 2.00000
319 -1.9669 2.00000
320 -1.9185 2.00000
321 -1.8750 2.00000
322 -1.8407 2.00000
323 -1.8283 2.00000
324 -1.7935 2.00000
325 -1.7825 2.00000
326 -1.7691 2.00000
327 -1.7536 2.00000
328 -1.7223 2.00000
329 -1.6621 2.00000
330 -1.6236 2.00000
331 -1.6171 2.00000
332 -1.5376 2.00000
333 -1.5250 2.00000
334 -1.4809 2.00000
335 -1.4758 2.00000
336 -1.4481 2.00000
337 -1.4275 2.00000
338 -1.3892 2.00000
339 -1.3771 2.00000
340 -1.2950 2.00000
341 -1.1850 2.00000
342 -0.8824 2.00191
343 -0.7071 2.04010
344 -0.6286 2.07023
345 -0.5311 1.97275
346 -0.5125 1.91502
347 0.5092 -0.00000
348 0.6148 -0.00000
349 0.8120 -0.00000
350 0.8710 -0.00000
351 1.0492 -0.00000
352 1.1787 -0.00000
353 1.6291 -0.00000
354 1.6438 -0.00000
355 1.7930 -0.00000
356 1.8171 -0.00000
357 1.8693 -0.00000
358 1.9356 -0.00000
359 1.9514 -0.00000
360 2.1379 -0.00000
361 2.1992 -0.00000
362 2.7069 -0.00000
363 2.9433 -0.00000
364 3.0379 -0.00000
365 3.0498 -0.00000
366 3.1001 -0.00000
367 3.1912 -0.00000
368 3.2120 -0.00000
369 3.2495 -0.00000
370 3.3314 -0.00000
371 3.3457 -0.00000
372 3.3821 -0.00000
373 3.4096 -0.00000
374 3.4974 -0.00000
375 3.5685 -0.00000
376 3.5734 -0.00000
377 3.6125 -0.00000
378 3.6367 -0.00000
379 3.7137 -0.00000
380 3.8040 -0.00000
381 3.8409 -0.00000
382 4.0186 -0.00000
383 4.1020 -0.00000
384 4.1999 -0.00000
385 4.4292 -0.00000
386 4.5932 -0.00000
387 4.6210 -0.00000
388 4.6510 -0.00000
389 4.6751 -0.00000
390 4.6934 -0.00000
391 4.7487 -0.00000
392 4.7775 -0.00000
393 4.8193 -0.00000
394 4.8471 -0.00000
395 4.8925 -0.00000
396 4.9655 0.00000
397 4.9821 0.00000
398 5.0077 0.00000
399 5.0277 0.00000
400 5.0540 0.00000
401 5.0725 0.00000
402 5.1212 0.00000
403 5.1327 0.00000
404 5.1635 0.00000
405 5.2458 0.00000
406 5.2769 0.00000
407 5.4038 0.00000
408 5.4519 0.00000
409 5.5000 0.00000
410 5.5628 0.00000
411 5.6376 0.00000
412 5.7001 0.00000
413 5.7372 0.00000
414 5.8322 0.00000
415 5.9068 0.00000
416 5.9798 0.00000
417 6.0187 0.00000
418 6.1159 0.00000
419 6.1830 0.00000
420 6.2062 0.00000
421 6.2495 0.00000
422 6.3066 0.00000
423 6.3576 0.00000
424 6.3912 0.00000
425 6.4031 0.00000
426 6.4623 0.00000
427 6.5460 0.00000
428 6.5938 0.00000
429 6.6279 0.00000
430 6.7033 0.00000
431 6.7309 0.00000
432 6.7480 0.00000
433 6.7643 0.00000
434 6.8134 0.00000
435 6.8231 0.00000
436 6.8802 0.00000
437 6.9168 0.00000
438 6.9480 0.00000
439 6.9695 0.00000
440 7.0180 0.00000
441 7.0344 0.00000
442 7.0617 0.00000
443 7.1101 0.00000
444 7.1632 0.00000
445 7.1711 0.00000
446 7.2047 0.00000
447 7.2269 0.00000
448 7.2559 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.289 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.612 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.579 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.108 -4.348 -0.450 -0.031 -0.315 -0.105 -0.003 -0.070
-4.348 2.227 0.285 0.052 0.241 0.067 0.003 0.046
-0.450 0.285 1.884 -0.199 0.247 0.204 -0.039 0.035
-0.031 0.052 -0.199 1.396 0.208 -0.039 0.118 0.027
-0.315 0.241 0.247 0.208 1.526 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 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 900.29908 900.29908 900.29908
Ewald -3821.56478 76.45841 -2991.37053 -215.21273 2267.51872 1111.00867
Hartree 5988.67317 9646.73778 6509.08969 -330.43019 1150.45075 202.37040
E(xc) -2772.43974 -2774.30850 -2772.08846 0.96837 5.87900 4.87671
Local -10801.93811-18450.00083-12211.13596 571.79099 -3345.03629 -1234.16366
n-local -1259.95773 -1258.59109 -1257.71654 -8.00296 0.21270 -5.19696
augment 137.08223 139.34841 140.84124 -0.36825 2.25510 0.25932
Kinetic 11610.12169 11703.13972 11661.99854 -17.71649 -85.02488 -74.77884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7241839 -16.9170137 -20.0829250 1.0287377 -3.7449020 4.3756378
in kB -12.9281998 -11.0882424 -13.1633363 0.6742852 -2.4545929 2.8680082
external PRESSURE = -12.3932595 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.136E+02 -.765E+02 0.527E+02 0.147E+02 0.788E+02 -.354E+01 -.113E+01 -.227E+01 0.341E-03 0.555E-02 -.289E-02
-.557E+02 0.704E+02 -.958E+02 0.562E+02 -.711E+02 0.964E+02 -.528E+00 0.656E+00 -.582E+00 0.521E-04 0.673E-03 -.637E-03
-.514E+02 -.251E+02 -.191E+02 0.520E+02 0.262E+02 0.189E+02 -.595E+00 -.105E+01 0.214E+00 -.802E-03 -.134E-02 -.170E-02
-.289E+02 -.310E+01 -.386E+01 0.325E+02 0.394E+01 0.652E+01 -.354E+01 -.851E+00 -.263E+01 -.474E-03 -.342E-02 -.629E-03
-.539E+02 -.755E+02 -.550E+01 0.540E+02 0.789E+02 0.384E+01 -.150E+00 -.339E+01 0.167E+01 0.165E-03 -.134E-02 -.125E-02
-.592E+02 -.793E+01 0.162E+01 0.587E+02 0.842E+01 -.276E+01 0.536E+00 -.481E+00 0.115E+01 -.416E-03 -.180E-02 -.339E-04
-.396E+02 0.109E+03 -.437E+02 0.391E+02 -.110E+03 0.434E+02 0.449E+00 0.107E+01 0.274E+00 0.991E-04 -.115E-02 0.757E-03
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.151E+03 0.126E+03 0.239E+00 0.293E+01 -.119E+01 0.568E-03 0.275E-03 0.170E-03
-.932E+01 0.687E+02 0.266E+02 0.679E+01 -.695E+02 -.300E+02 0.251E+01 0.787E+00 0.346E+01 0.761E-03 -.115E-02 0.177E-02
-.441E+02 0.232E+02 0.219E+02 0.412E+02 -.252E+02 -.248E+02 0.288E+01 0.195E+01 0.287E+01 0.462E-03 -.308E-02 0.239E-02
-.331E+02 0.231E+02 0.875E+01 0.344E+02 -.206E+02 -.321E+01 -.131E+01 -.252E+01 -.553E+01 0.473E-03 -.476E-03 -.299E-03
-.967E+02 -.435E+02 0.117E+03 0.983E+02 0.442E+02 -.118E+03 -.152E+01 -.688E+00 0.129E+01 0.731E-03 0.612E-03 0.448E-03
-.606E+02 -.901E+02 0.922E+02 0.626E+02 0.915E+02 -.928E+02 -.195E+01 -.145E+01 0.613E+00 0.517E-03 0.140E-02 -.195E-03
0.363E+02 -.359E+01 0.101E+03 -.364E+02 0.343E+00 -.108E+03 0.103E+00 0.325E+01 0.673E+01 0.316E-04 0.100E-02 -.938E-04
0.147E+03 0.605E+02 -.502E+01 -.148E+03 -.611E+02 0.608E+01 0.135E+01 0.623E+00 -.105E+01 0.178E-03 0.435E-03 0.544E-03
0.129E+03 0.996E+02 0.477E+01 -.130E+03 -.100E+03 -.476E+01 0.146E+01 0.896E+00 -.154E-01 0.449E-03 0.649E-05 -.331E-03
-.130E+02 -.721E+02 0.711E+02 0.166E+02 0.787E+02 -.694E+02 -.361E+01 -.654E+01 -.172E+01 -.484E-03 0.883E-03 -.973E-03
-.103E+03 0.930E+01 0.626E+02 0.105E+03 -.109E+02 -.629E+02 -.195E+01 0.161E+01 0.271E+00 -.986E-03 0.130E-02 -.120E-02
-.140E+03 -.171E+02 0.234E+02 0.142E+03 0.167E+02 -.237E+02 -.223E+01 0.410E+00 0.331E+00 -.125E-02 0.115E-02 -.648E-03
-.264E+02 -.282E+01 0.364E+02 0.239E+02 -.254E+01 -.396E+02 0.251E+01 0.534E+01 0.314E+01 0.106E-03 0.306E-03 0.935E-05
0.622E+02 -.838E+02 0.129E+02 -.636E+02 0.846E+02 -.122E+02 0.143E+01 -.814E+00 -.719E+00 0.884E-03 -.475E-03 -.474E-03
0.915E+02 -.601E+02 0.640E+02 -.935E+02 0.601E+02 -.641E+02 0.199E+01 -.497E-01 0.521E-01 0.419E-03 -.600E-05 -.861E-03
-.337E+02 -.168E+02 -.256E+02 0.346E+02 0.203E+02 0.279E+02 -.910E+00 -.353E+01 -.233E+01 -.203E-02 -.373E-03 -.119E-02
-.427E+02 0.293E+02 -.465E+02 0.437E+02 -.293E+02 0.474E+02 -.955E+00 -.410E-01 -.918E+00 -.886E-03 -.414E-03 -.462E-03
0.352E+02 -.465E+02 -.109E+02 -.356E+02 0.476E+02 0.113E+02 0.476E+00 -.110E+01 -.345E+00 0.224E-03 -.117E-02 -.271E-03
-.295E+02 -.305E+02 -.229E+02 0.310E+02 0.335E+02 0.259E+02 -.155E+01 -.295E+01 -.297E+01 0.232E-02 -.280E-02 0.143E-02
0.106E+03 -.640E+02 -.301E+01 -.108E+03 0.658E+02 0.174E+01 0.231E+01 -.179E+01 0.126E+01 0.364E-03 -.728E-03 -.222E-03
0.984E+02 -.194E+02 -.290E+02 -.993E+02 0.194E+02 0.282E+02 0.893E+00 0.207E-02 0.760E+00 0.325E-03 0.561E-04 -.214E-03
0.289E+02 0.526E+02 -.660E+02 -.285E+02 -.538E+02 0.659E+02 -.389E+00 0.125E+01 0.128E+00 -.223E-03 0.360E-04 -.212E-03
-.468E+02 0.830E+02 -.773E+02 0.493E+02 -.852E+02 0.789E+02 -.247E+01 0.214E+01 -.167E+01 -.122E-02 -.211E-03 -.602E-03
0.833E+02 0.262E+02 -.409E+02 -.853E+02 -.292E+02 0.384E+02 0.203E+01 0.298E+01 0.249E+01 -.101E-02 0.797E-03 -.563E-03
0.646E+02 0.187E+02 -.500E+02 -.658E+02 -.224E+02 0.482E+02 0.126E+01 0.372E+01 0.174E+01 0.226E-02 -.306E-02 0.357E-03
0.788E+02 -.551E+02 -.595E+02 -.746E+02 0.606E+02 0.604E+02 -.417E+01 -.549E+01 -.880E+00 -.277E-03 -.136E-02 0.498E-04
0.264E+02 0.603E+02 -.142E+03 -.260E+02 -.616E+02 0.145E+03 -.410E+00 0.133E+01 -.251E+01 0.326E-03 -.170E-02 0.232E-02
-.402E+02 0.553E+02 -.125E+03 0.413E+02 -.558E+02 0.127E+03 -.106E+01 0.470E+00 -.147E+01 -.117E-02 -.406E-02 0.265E-02
0.706E+02 0.129E+02 -.330E+01 -.760E+02 -.176E+02 0.306E+01 0.539E+01 0.469E+01 0.255E+00 -.305E-02 -.287E-02 -.121E-02
0.117E+03 -.855E+02 0.767E+02 -.117E+03 0.881E+02 -.789E+02 0.630E+00 -.262E+01 0.217E+01 -.298E-02 -.749E-03 -.290E-02
0.135E+03 -.801E+02 0.648E+02 -.136E+03 0.810E+02 -.668E+02 0.106E+01 -.970E+00 0.205E+01 -.404E-03 0.588E-03 -.160E-02
-.421E+02 -.756E+01 -.550E+02 0.438E+02 0.978E+01 0.614E+02 -.169E+01 -.223E+01 -.639E+01 0.413E-03 0.501E-03 0.220E-02
-.163E+03 0.380E+01 0.234E+01 0.165E+03 -.445E+01 -.349E+01 -.203E+01 0.646E+00 0.115E+01 0.493E-02 0.111E-02 0.175E-02
-.189E+03 -.173E+02 -.244E+02 0.191E+03 0.170E+02 0.245E+02 -.217E+01 0.385E+00 -.119E+00 0.394E-02 0.103E-02 0.189E-02
-.772E+02 -.294E+02 0.194E+02 0.765E+02 0.284E+02 -.259E+02 0.693E+00 0.999E+00 0.650E+01 0.148E-02 0.917E-03 0.275E-02
0.799E+02 -.498E+02 -.397E+02 -.813E+02 0.503E+02 0.403E+02 0.140E+01 -.495E+00 -.649E+00 -.258E-02 0.968E-04 0.264E-02
0.129E+03 -.898E+01 -.149E+02 -.131E+03 0.922E+01 0.146E+02 0.213E+01 -.242E+00 0.305E+00 -.406E-02 0.310E-03 0.383E-02
-.298E+02 -.864E+01 -.356E+02 0.295E+02 0.106E+02 0.395E+02 0.252E+00 -.200E+01 -.388E+01 0.200E-02 0.249E-02 -.215E-04
0.484E+02 0.299E+02 0.834E+01 -.492E+02 -.302E+02 -.734E+01 0.843E+00 0.300E+00 -.998E+00 0.126E-02 0.937E-03 -.262E-03
-.516E+02 -.612E+02 0.583E+02 0.522E+02 0.622E+02 -.578E+02 -.625E+00 -.968E+00 -.459E+00 0.203E-02 0.830E-03 -.802E-03
-.399E+02 -.480E+02 0.125E+02 0.391E+02 0.487E+02 -.841E+01 0.760E+00 -.683E+00 -.407E+01 0.322E-02 0.158E-02 -.657E-03
-.101E+03 -.792E+02 0.991E+02 0.104E+03 0.811E+02 -.993E+02 -.242E+01 -.184E+01 0.138E+00 0.146E-02 0.230E-03 -.828E-03
-.191E+02 -.187E+02 0.923E+02 0.198E+02 0.187E+02 -.929E+02 -.776E+00 0.419E-01 0.621E+00 0.172E-02 0.256E-03 -.120E-02
0.114E+03 0.447E+02 0.798E+02 -.115E+03 -.454E+02 -.801E+02 0.893E+00 0.693E+00 0.310E+00 0.134E-04 0.253E-03 -.504E-03
0.138E+03 0.829E+02 0.266E+02 -.140E+03 -.851E+02 -.263E+02 0.258E+01 0.225E+01 -.284E+00 -.155E-03 0.218E-03 -.225E-03
0.737E+02 0.291E+02 0.630E+02 -.725E+02 -.303E+02 -.666E+02 -.122E+01 0.116E+01 0.359E+01 -.331E-02 -.929E-03 -.166E-02
-.179E+02 -.444E+02 0.136E+02 0.168E+02 0.479E+02 -.181E+02 0.102E+01 -.341E+01 0.451E+01 0.283E-02 0.325E-04 -.101E-02
0.373E+02 -.159E+02 -.691E+02 -.390E+02 0.176E+02 0.749E+02 0.168E+01 -.175E+01 -.572E+01 -.554E-04 0.876E-03 -.425E-03
0.161E+03 0.213E+02 0.450E+01 -.163E+03 -.221E+02 -.601E+01 0.242E+01 0.726E+00 0.150E+01 -.297E-02 0.330E-03 -.958E-04
0.157E+03 0.152E+02 -.282E+02 -.158E+03 -.158E+02 0.280E+02 0.152E+01 0.612E+00 0.236E+00 -.351E-02 -.161E-03 0.297E-03
-.155E+02 -.387E+02 -.261E+02 0.172E+02 0.369E+02 0.188E+02 -.174E+01 0.179E+01 0.727E+01 -.103E-02 0.834E-04 0.114E-03
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.172E+01 -.712E+00 -.862E+00 0.242E-02 0.753E-03 0.795E-03
-.144E+03 -.393E+02 -.993E+02 0.147E+03 0.390E+02 0.997E+02 -.228E+01 0.274E+00 -.337E+00 0.279E-02 0.122E-02 0.528E-03
0.222E+01 -.261E+02 -.161E+02 -.822E+01 0.296E+02 0.185E+02 0.599E+01 -.347E+01 -.244E+01 -.345E-02 0.355E-03 0.109E-02
0.370E+02 -.375E+02 0.104E+03 -.375E+02 0.380E+02 -.106E+03 0.468E+00 -.537E+00 0.262E+01 -.293E-02 -.266E-03 0.736E-03
0.970E+02 -.622E+02 0.127E+03 -.979E+02 0.631E+02 -.128E+03 0.881E+00 -.923E+00 0.110E+01 -.133E-02 -.105E-02 -.537E-03
0.312E+02 0.402E+02 0.479E+02 -.276E+02 -.441E+02 -.510E+02 -.364E+01 0.388E+01 0.305E+01 -.216E-03 -.706E-03 -.999E-03
-.168E+02 0.501E+02 -.114E+03 0.168E+02 -.499E+02 0.115E+03 0.331E-01 -.199E+00 -.917E+00 -.820E-03 -.416E-03 0.712E-04
-.757E+02 0.535E+02 -.947E+02 0.767E+02 -.543E+02 0.959E+02 -.978E+00 0.792E+00 -.114E+01 -.162E-02 -.279E-03 0.715E-03
0.556E+02 -.207E+01 0.404E+02 -.573E+02 0.475E+01 -.375E+02 0.166E+01 -.269E+01 -.282E+01 0.172E-02 0.156E-02 -.323E-03
0.825E+02 0.513E+02 0.435E+02 -.836E+02 -.519E+02 -.431E+02 0.111E+01 0.565E+00 -.410E+00 0.405E-03 0.997E-03 -.739E-04
-.304E+02 -.226E+02 0.200E+02 0.306E+02 0.235E+02 -.194E+02 -.165E+00 -.949E+00 -.664E+00 0.397E-03 -.300E-03 -.960E-03
0.397E+02 -.966E+01 0.203E+02 -.421E+02 0.114E+02 -.172E+02 0.242E+01 -.175E+01 -.308E+01 0.104E-02 0.805E-03 -.747E-03
-.116E+03 -.441E+02 -.423E+01 0.119E+03 0.462E+02 0.415E+01 -.265E+01 -.210E+01 0.875E-01 -.665E-03 -.868E-03 -.117E-02
-.797E+02 0.186E+02 -.186E+02 0.808E+02 -.184E+02 0.183E+02 -.108E+01 -.253E+00 0.357E+00 -.142E-02 -.319E-03 -.106E-02
0.582E+02 0.921E+02 0.278E+00 -.588E+02 -.929E+02 -.101E+01 0.571E+00 0.755E+00 0.728E+00 -.132E-02 0.364E-03 -.338E-03
0.139E+03 0.959E+02 0.385E+02 -.141E+03 -.977E+02 -.387E+02 0.239E+01 0.175E+01 0.186E+00 0.254E-04 0.116E-02 0.534E-04
-.744E+01 0.749E+02 0.312E+01 0.990E+01 -.772E+02 -.582E+01 -.246E+01 0.224E+01 0.268E+01 -.307E-02 -.474E-03 -.436E-03
-.526E+02 0.451E+02 -.420E+02 0.538E+02 -.480E+02 0.391E+02 -.118E+01 0.289E+01 0.293E+01 -.277E-02 -.233E-03 -.128E-02
-.193E+02 0.106E+01 -.745E+02 0.164E+02 0.427E+01 0.766E+02 0.297E+01 -.533E+01 -.211E+01 -.808E-03 0.513E-03 -.128E-02
0.765E+02 0.651E+02 0.532E+02 -.783E+02 -.667E+02 -.547E+02 0.177E+01 0.162E+01 0.147E+01 0.126E-02 -.303E-03 -.111E-02
0.713E+02 0.625E+02 0.147E+02 -.734E+02 -.633E+02 -.150E+02 0.209E+01 0.812E+00 0.335E+00 0.178E-02 -.506E-03 -.151E-02
-.753E+02 0.334E+02 -.644E+02 0.785E+02 -.400E+02 0.630E+02 -.327E+01 0.659E+01 0.133E+01 0.145E-02 0.605E-03 -.101E-02
-.144E+03 -.656E+02 -.144E+03 0.146E+03 0.668E+02 0.145E+03 -.171E+01 -.117E+01 -.883E+00 0.108E-02 0.114E-02 -.485E-03
-.154E+03 -.238E+02 -.147E+03 0.157E+03 0.239E+02 0.148E+03 -.255E+01 -.103E+00 -.147E+01 0.596E-05 0.772E-03 -.106E-02
-.475E+02 -.547E+02 0.332E+02 0.446E+02 0.545E+02 -.372E+02 0.298E+01 0.134E+00 0.390E+01 0.137E-02 -.441E-03 -.610E-03
0.737E+00 -.710E+02 -.460E+02 -.837E-01 0.722E+02 0.480E+02 -.662E+00 -.120E+01 -.201E+01 0.128E-02 -.841E-04 -.989E-03
0.118E+03 0.182E+01 0.130E+02 -.120E+03 -.292E+01 -.122E+02 0.203E+01 0.109E+01 -.765E+00 -.684E-03 0.139E-02 -.192E-02
-.225E+02 0.853E+01 0.831E+02 0.262E+02 -.120E+02 -.795E+02 -.370E+01 0.349E+01 -.363E+01 -.106E-02 0.103E-02 -.100E-02
-.839E+02 -.704E+02 0.156E+03 0.855E+02 0.710E+02 -.158E+03 -.161E+01 -.614E+00 0.143E+01 -.109E-03 -.711E-04 -.221E-03
-.135E+03 -.556E+02 0.683E+02 0.138E+03 0.554E+02 -.684E+02 -.318E+01 0.171E+00 0.122E+00 0.290E-03 -.269E-03 -.372E-03
0.406E+02 -.233E+02 0.552E+02 -.412E+02 0.277E+02 -.577E+02 0.552E+00 -.441E+01 0.248E+01 -.194E-02 -.323E-03 0.301E-02
0.937E+01 -.264E+02 -.192E+02 -.101E+02 0.279E+02 0.191E+02 0.688E+00 -.151E+01 0.435E-01 -.333E-03 -.117E-02 0.132E-02
-.760E+02 0.743E+01 0.111E+03 0.761E+02 -.654E+01 -.112E+03 -.761E-01 -.886E+00 0.139E+01 -.853E-03 0.391E-03 0.663E-03
-.155E+02 -.254E+02 0.970E+02 0.132E+02 0.294E+02 -.986E+02 0.231E+01 -.402E+01 0.158E+01 -.106E-02 0.884E-04 0.181E-02
-.132E+03 0.543E+02 0.167E+03 0.133E+03 -.549E+02 -.170E+03 -.878E+00 0.592E+00 0.298E+01 -.543E-03 0.320E-03 -.432E-03
-.105E+03 0.536E+02 0.796E+02 0.106E+03 -.543E+02 -.804E+02 -.510E+00 0.725E+00 0.717E+00 -.688E-03 0.102E-03 -.999E-03
-.451E+02 -.283E+01 -.802E+02 0.454E+02 0.250E+01 0.811E+02 -.219E+00 0.320E+00 -.840E+00 0.306E-03 -.155E-02 -.806E-03
0.238E+02 -.377E+02 -.136E+03 -.254E+02 0.386E+02 0.138E+03 0.161E+01 -.873E+00 -.270E+01 -.293E-04 -.113E-02 0.263E-03
-.175E+02 0.206E+02 -.456E+02 0.198E+02 -.242E+02 0.468E+02 -.227E+01 0.362E+01 -.112E+01 -.570E-03 -.268E-03 -.235E-02
-.282E+02 0.703E+02 0.373E+02 0.307E+02 -.734E+02 -.349E+02 -.253E+01 0.304E+01 -.234E+01 -.379E-03 -.198E-03 -.363E-02
0.405E+02 -.340E+02 0.623E+02 -.437E+02 0.389E+02 -.646E+02 0.316E+01 -.492E+01 0.234E+01 -.184E-02 0.128E-02 -.114E-02
0.658E+02 0.828E+02 0.157E+03 -.664E+02 -.845E+02 -.158E+03 0.612E+00 0.164E+01 0.113E+01 -.200E-03 0.226E-02 0.278E-02
0.837E+02 0.474E+02 0.161E+03 -.847E+02 -.482E+02 -.163E+03 0.100E+01 0.842E+00 0.174E+01 -.115E-02 0.438E-02 0.278E-02
0.186E+02 0.141E+02 0.301E+02 -.142E+02 -.196E+02 -.288E+02 -.432E+01 0.551E+01 -.132E+01 -.299E-02 0.306E-02 -.707E-03
-.860E+01 -.111E+03 -.662E+02 0.892E+01 0.113E+03 0.675E+02 -.304E+00 -.191E+01 -.127E+01 -.377E-02 -.214E-03 -.416E-02
-.450E+02 -.962E+02 -.717E+02 0.459E+02 0.969E+02 0.731E+02 -.922E+00 -.687E+00 -.138E+01 -.306E-02 -.487E-03 -.349E-02
0.633E+02 -.465E+01 0.324E+02 -.674E+02 0.658E+01 -.389E+02 0.404E+01 -.192E+01 0.650E+01 0.906E-03 -.674E-03 0.261E-02
0.112E+03 -.486E+02 -.874E+02 -.114E+03 0.496E+02 0.893E+02 0.187E+01 -.992E+00 -.190E+01 0.463E-02 -.321E-02 -.651E-03
0.108E+03 -.738E+02 -.424E+02 -.109E+03 0.745E+02 0.420E+02 0.972E+00 -.690E+00 0.335E+00 0.430E-02 -.232E-02 -.492E-03
0.450E+02 -.433E+02 0.300E+02 -.463E+02 0.441E+02 -.317E+02 0.128E+01 -.846E+00 0.178E+01 0.163E-02 -.804E-03 0.255E-02
-.272E+02 0.448E+02 0.586E+02 0.269E+02 -.446E+02 -.597E+02 0.317E+00 -.220E+00 0.110E+01 -.262E-02 0.153E-02 0.375E-02
-.611E+02 0.708E+02 0.538E+02 0.622E+02 -.713E+02 -.550E+02 -.108E+01 0.465E+00 0.123E+01 -.277E-02 0.161E-02 0.532E-02
0.108E+03 0.503E+01 0.640E+02 -.113E+03 -.486E+01 -.655E+02 0.488E+01 -.164E+00 0.151E+01 -.260E-03 0.108E-02 -.224E-02
-.129E+03 0.354E+02 -.923E+01 0.137E+03 -.366E+02 0.818E+01 -.825E+01 0.117E+01 0.105E+01 0.100E-02 -.177E-02 0.193E-02
-.409E+02 0.390E+02 0.505E+02 0.427E+02 -.406E+02 -.535E+02 -.179E+01 0.161E+01 0.308E+01 -.391E-03 -.116E-02 -.427E-03
0.825E+02 -.720E+02 -.121E+03 -.836E+02 0.744E+02 0.125E+03 0.110E+01 -.250E+01 -.472E+01 -.814E-03 -.193E-02 -.363E-03
-.973E+02 -.145E+02 0.728E+02 0.101E+03 0.134E+02 -.751E+02 -.354E+01 0.105E+01 0.237E+01 0.283E-02 0.170E-02 0.170E-02
0.708E+02 0.191E+01 -.740E+02 -.693E+02 -.336E+01 0.760E+02 -.157E+01 0.144E+01 -.201E+01 0.904E-03 0.477E-03 -.223E-02
0.312E+02 0.624E+02 0.117E+03 -.329E+02 -.641E+02 -.121E+03 0.172E+01 0.172E+01 0.360E+01 0.551E-03 0.103E-02 -.578E-03
-.184E+00 0.213E+02 -.135E+03 0.577E+00 -.218E+02 0.141E+03 -.378E+00 0.492E+00 -.543E+01 -.220E-02 0.668E-03 -.136E-02
0.111E+02 0.895E+02 0.830E+02 -.142E+02 -.964E+02 -.854E+02 0.304E+01 0.688E+01 0.233E+01 -.137E-02 0.337E-03 0.153E-02
0.652E+02 -.279E+02 0.684E+02 -.663E+02 0.285E+02 -.702E+02 0.107E+01 -.588E+00 0.177E+01 -.240E-02 0.218E-02 -.373E-02
0.134E+03 0.898E+01 0.208E+02 -.159E+03 -.241E+02 0.919E+01 0.246E+02 0.151E+02 -.300E+02 -.107E-02 0.886E-03 0.677E-03
0.639E+02 0.173E+03 -.167E+03 -.835E+02 -.222E+03 0.180E+03 0.197E+02 0.498E+02 -.123E+02 -.290E-03 0.386E-02 -.247E-02
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.414E+02 0.349E+02 0.112E-02 -.333E-02 -.103E-02
-.272E+02 0.284E+03 -.140E+03 0.363E+02 -.328E+03 0.174E+03 -.907E+01 0.435E+02 -.343E+02 -.320E-03 -.243E-02 -.314E-03
-.169E+03 -.276E+03 0.209E+02 0.182E+03 0.329E+03 -.282E+02 -.139E+02 -.534E+02 0.731E+01 0.203E-02 0.317E-03 0.299E-02
-.641E+02 -.226E+02 0.104E+03 0.841E+02 0.349E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 0.127E-02 -.330E-03 -.446E-02
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.160E+02 -.250E-02 -.762E-03 -.120E-02
0.158E+03 -.621E+02 0.176E+03 -.196E+03 0.788E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 0.156E-02 -.281E-02 0.852E-03
-.117E+03 0.815E+02 -.250E+03 0.159E+03 -.990E+02 0.283E+03 -.420E+02 0.175E+02 -.325E+02 -.112E-02 0.258E-02 0.595E-03
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.914E+02 0.328E+02 -.441E+02 0.906E+01 0.195E-02 -.232E-02 0.474E-03
-.156E+03 -.258E+02 -.143E+03 0.187E+03 0.179E+02 0.170E+03 -.311E+02 0.793E+01 -.278E+02 -.109E-02 0.235E-03 0.295E-02
-.244E+02 0.216E+03 0.107E+02 -.218E+01 -.262E+03 -.207E+02 0.266E+02 0.461E+02 0.100E+02 -.185E-03 -.443E-03 -.228E-02
-.246E+03 -.248E+03 0.179E+03 0.284E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 0.377E-02 0.102E-02 0.664E-03
0.345E+03 0.132E+03 0.771E+01 -.395E+03 -.152E+03 0.212E+01 0.501E+02 0.201E+02 -.982E+01 -.425E-02 -.379E-03 -.260E-02
-.252E+03 -.995E+02 -.263E+03 0.283E+03 0.103E+03 0.304E+03 -.313E+02 -.393E+01 -.410E+02 0.290E-02 -.118E-02 0.723E-03
-.214E+03 -.568E+02 -.192E+03 0.235E+03 0.832E+02 0.216E+03 -.211E+02 -.263E+02 -.247E+02 0.399E-02 0.134E-02 -.781E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.336E+02 0.443E+02 0.132E+02 0.188E-02 -.161E-02 -.279E-02
-.111E+03 -.660E+02 0.196E+03 0.155E+03 0.913E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 -.476E-03 -.605E-03 -.141E-02
0.218E+03 0.158E+03 0.165E+02 -.269E+03 -.177E+03 -.732E+01 0.506E+02 0.186E+02 -.920E+01 -.124E-02 -.152E-03 -.977E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.384E+02 -.382E+02 -.158E+02 -.306E-02 0.206E-02 -.428E-03
0.113E+03 -.983E+02 -.973E+02 -.122E+03 0.126E+03 0.131E+03 0.843E+01 -.276E+02 -.333E+02 -.557E-04 -.323E-02 -.456E-02
0.219E+03 0.533E+02 -.135E+03 -.245E+03 -.637E+02 0.181E+03 0.257E+02 0.104E+02 -.454E+02 -.233E-02 0.252E-02 -.219E-03
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 0.227E-03 -.129E-02 0.164E-02
0.882E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.314E+03 0.240E+02 -.271E+02 -.411E+02 -.119E-02 0.144E-02 -.282E-02
-.114E+02 0.831E+02 0.275E+03 0.184E+02 -.828E+02 -.331E+03 -.694E+01 -.296E+00 0.559E+02 -.147E-04 -.266E-02 0.581E-03
-.104E+02 -.422E+02 0.196E+01 0.106E+02 0.477E+02 -.421E+01 -.217E+00 -.555E+01 0.226E+01 0.212E-03 -.252E-03 -.550E-03
-.426E+01 0.563E+02 -.475E+02 0.374E+01 -.616E+02 0.499E+02 0.530E+00 0.535E+01 -.243E+01 0.358E-03 0.178E-03 0.924E-04
-.420E+02 -.144E+02 0.543E+02 0.454E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.455E+01 0.109E-03 0.198E-03 0.497E-03
-.240E+02 -.428E+02 0.186E+02 0.279E+02 0.472E+02 -.182E+02 -.382E+01 -.442E+01 -.462E+00 0.985E-04 0.540E-03 -.940E-04
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.241E+02 0.362E+01 0.114E+01 -.435E+01 0.160E-03 0.454E-04 0.153E-03
0.564E+02 0.469E+02 -.251E+01 -.603E+02 -.512E+02 0.195E+01 0.393E+01 0.427E+01 0.578E+00 0.151E-03 -.889E-04 -.253E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.360E+01 0.432E+01 0.181E+01 -.336E-03 0.249E-03 -.457E-03
-.639E+02 -.516E+01 -.114E+01 0.697E+02 0.535E+01 0.167E+01 -.585E+01 -.195E+00 -.522E+00 -.442E-03 0.201E-03 -.206E-03
0.289E+02 -.353E+02 -.111E+02 -.323E+02 0.395E+02 0.134E+02 0.335E+01 -.422E+01 -.226E+01 0.165E-03 -.246E-03 -.305E-04
0.440E+02 0.104E+01 0.174E+02 -.498E+02 -.184E+01 -.174E+02 0.579E+01 0.812E+00 0.164E-01 0.240E-03 -.540E-04 -.205E-03
0.399E+02 -.227E+02 0.225E+01 -.440E+02 0.260E+02 -.478E+01 0.416E+01 -.335E+01 0.254E+01 -.780E-04 -.489E-04 -.726E-04
-.237E+02 0.310E+02 -.249E+02 0.280E+02 -.343E+02 0.274E+02 -.428E+01 0.328E+01 -.251E+01 -.379E-03 0.240E-04 -.843E-04
-.267E+01 0.382E+02 -.614E+02 0.281E+01 -.427E+02 0.653E+02 -.138E+00 0.449E+01 -.397E+01 0.312E-04 0.143E-03 0.367E-03
-.433E+02 0.232E+02 -.558E+02 0.473E+02 -.235E+02 0.599E+02 -.408E+01 0.230E+00 -.414E+01 -.943E-04 -.793E-03 0.701E-03
0.326E+02 -.247E+02 0.330E+02 -.329E+02 0.293E+02 -.367E+02 0.283E+00 -.469E+01 0.370E+01 -.502E-03 0.245E-04 -.486E-03
0.405E+02 -.272E+02 0.346E+02 -.449E+02 0.277E+02 -.385E+02 0.438E+01 -.586E+00 0.391E+01 0.144E-03 0.756E-04 -.601E-04
-.562E+02 0.228E+01 0.156E+02 0.605E+02 -.366E+01 -.193E+02 -.433E+01 0.138E+01 0.370E+01 0.943E-03 0.202E-03 -.199E-03
-.711E+02 -.896E+01 -.119E+02 0.767E+02 0.916E+01 0.135E+02 -.561E+01 -.197E+00 -.166E+01 0.622E-03 0.321E-03 0.377E-03
0.452E+02 -.284E+02 -.234E+02 -.496E+02 0.300E+02 0.269E+02 0.432E+01 -.156E+01 -.357E+01 -.700E-03 -.730E-04 0.306E-03
0.751E+02 -.186E+01 0.962E+01 -.807E+02 0.148E+01 -.113E+02 0.559E+01 0.385E+00 0.167E+01 -.105E-02 0.486E-04 0.620E-03
-.519E+02 -.368E+02 0.301E+02 0.566E+02 0.404E+02 -.304E+02 -.469E+01 -.362E+01 0.252E+00 0.221E-03 -.931E-04 -.183E-03
0.483E+02 0.326E+02 -.611E+01 -.530E+02 -.363E+02 0.634E+01 0.468E+01 0.362E+01 -.215E+00 -.213E-03 0.409E-04 0.595E-04
0.655E+02 0.178E+02 0.126E+02 -.697E+02 -.200E+02 -.164E+02 0.417E+01 0.217E+01 0.375E+01 -.589E-03 -.554E-04 -.283E-03
0.654E+02 0.122E+02 -.874E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.235E+00 -.156E+01 -.849E-03 -.850E-04 0.344E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.340E+02 0.533E+02 -.403E+01 -.168E+01 -.383E+01 0.691E-03 0.175E-03 0.384E-03
-.711E+02 -.836E+01 -.314E+02 0.768E+02 0.812E+01 0.301E+02 -.576E+01 0.229E+00 0.134E+01 0.780E-03 0.183E-03 0.264E-04
0.116E+02 -.697E+01 0.420E+02 -.108E+02 0.727E+01 -.479E+02 -.764E+00 -.290E+00 0.588E+01 -.545E-03 -.103E-03 0.302E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.282E+01 0.332E+01 -.497E-04 -.395E-03 0.117E-03
-.175E+01 0.146E+02 -.592E+02 0.129E+01 -.143E+02 0.649E+02 0.464E+00 -.238E+00 -.568E+01 -.100E-03 0.262E-04 0.128E-03
-.373E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 -.292E-03 0.134E-04 0.185E-03
-.402E+02 -.251E+02 -.967E+01 0.450E+02 0.287E+02 0.977E+01 -.473E+01 -.360E+01 -.101E+00 -.144E-03 -.208E-03 -.282E-03
0.555E+02 0.318E+02 0.183E+02 -.604E+02 -.352E+02 -.184E+02 0.486E+01 0.338E+01 0.109E+00 -.130E-04 0.286E-03 0.720E-04
0.413E+02 0.310E+02 0.386E+02 -.445E+02 -.354E+02 -.411E+02 0.324E+01 0.445E+01 0.244E+01 0.366E-03 -.148E-03 -.151E-03
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.328E-01 0.829E+00 0.539E-03 -.121E-03 -.330E-03
-.456E+02 -.331E+02 -.477E+02 0.484E+02 0.373E+02 0.504E+02 -.280E+01 -.427E+01 -.279E+01 0.241E-03 0.535E-03 0.182E-03
-.680E+02 -.689E+01 -.522E+02 0.738E+02 0.622E+01 0.538E+02 -.576E+01 0.653E+00 -.156E+01 -.186E-03 0.508E-03 -.811E-04
0.644E+01 -.261E+02 -.574E+02 -.814E+01 0.277E+02 0.626E+02 0.171E+01 -.166E+01 -.516E+01 0.312E-03 0.145E-03 -.271E-03
0.733E+02 0.117E+02 0.132E-01 -.790E+02 -.125E+02 0.111E+01 0.573E+01 0.802E+00 -.112E+01 -.444E-03 0.451E-03 -.518E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.704E+02 -.153E+01 -.248E+01 0.515E+01 0.600E-04 -.158E-04 0.363E-04
-.411E+02 -.185E+02 0.137E+02 0.469E+02 0.196E+02 -.147E+02 -.577E+01 -.111E+01 0.980E+00 -.120E-03 -.297E-04 0.103E-03
-.407E+02 0.218E+02 0.635E+02 0.430E+02 -.231E+02 -.687E+02 -.233E+01 0.137E+01 0.524E+01 -.133E-03 0.198E-03 -.683E-04
0.242E+02 -.180E+02 -.570E+02 -.266E+02 0.193E+02 0.623E+02 0.241E+01 -.139E+01 -.522E+01 0.132E-03 -.430E-03 0.697E-04
0.229E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.456E-01 0.504E+01 0.300E+01 0.408E-04 0.543E-04 0.393E-03
0.381E+02 0.216E+02 0.615E+02 -.417E+02 -.223E+02 -.661E+02 0.353E+01 0.638E+00 0.464E+01 0.188E-04 0.856E-03 0.669E-03
-.301E-01 -.464E+02 -.372E+02 -.843E-01 0.514E+02 0.402E+02 0.116E+00 -.507E+01 -.296E+01 -.688E-03 -.374E-03 -.814E-03
-.277E+02 -.340E+02 -.469E+02 0.310E+02 0.345E+02 0.517E+02 -.334E+01 -.497E+00 -.478E+01 -.617E-03 0.151E-03 -.555E-03
0.378E+02 -.162E+02 -.447E+02 -.399E+02 0.176E+02 0.501E+02 0.208E+01 -.137E+01 -.534E+01 0.843E-03 -.731E-03 -.592E-03
0.439E+02 -.294E+02 -.180E+02 -.488E+02 0.325E+02 0.184E+02 0.484E+01 -.309E+01 -.435E+00 0.828E-03 -.354E-03 0.654E-04
-.143E+02 0.261E+02 0.249E+02 0.165E+02 -.277E+02 -.300E+02 -.222E+01 0.152E+01 0.507E+01 -.365E-03 0.132E-03 0.429E-03
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.495E+01 0.293E+01 0.470E+00 -.881E-03 0.342E-03 0.960E-03
0.561E+02 0.239E+01 0.318E+02 -.617E+02 -.424E+01 -.361E+02 0.559E+01 0.185E+01 0.432E+01 0.371E-03 0.204E-03 -.222E-03
0.933E+01 -.180E+02 0.176E+02 -.122E+02 0.198E+02 -.225E+02 0.291E+01 -.182E+01 0.486E+01 0.743E-03 -.449E-03 0.991E-03
-----------------------------------------------------------------------------------------------
0.830E+01 0.492E+01 0.605E+02 0.822E-12 0.284E-12 0.842E-12 -.832E+01 -.496E+01 -.604E+02 -.170E-01 -.219E-02 -.289E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60277 6.01968 11.88442 0.015131 -0.004682 0.014960
0.29827 6.71946 12.48411 -0.003245 0.003686 0.002612
0.38339 7.99509 11.90704 0.001261 0.004229 0.002624
12.77353 8.11043 10.87478 0.024961 -0.007646 0.025996
1.30583 8.93918 12.34506 0.005605 -0.001149 0.011445
2.11964 8.52395 13.39337 -0.000082 -0.001124 0.010526
2.04696 7.20626 0.48227 0.004479 -0.000367 0.011228
1.14040 6.25270 0.03304 -0.010998 0.002228 -0.005654
2.89855 7.17514 1.70049 -0.012728 0.007860 -0.012242
3.01414 9.32102 0.76573 -0.004374 0.009538 -0.002463
3.65949 9.07466 3.13361 -0.007344 0.004600 0.011175
4.59335 10.09962 3.27593 0.003391 0.004053 -0.004328
4.67741 10.81327 4.47328 0.002221 0.008633 0.004071
3.82225 10.48299 5.52269 0.000245 0.007360 -0.007194
2.89355 9.44209 5.38885 -0.000148 0.012447 0.009094
2.81279 8.73958 4.19981 -0.003405 0.000577 -0.005100
4.46501 12.28868 7.04530 0.011816 0.024037 -0.000599
5.85306 12.39326 7.07933 0.014192 0.007766 -0.001277
6.43507 0.05176 7.62188 0.014348 -0.001551 0.003926
5.62696 1.06018 8.15075 -0.012804 -0.019505 -0.008319
4.23413 0.96153 8.07308 -0.003780 0.009429 0.007967
3.65929 13.31072 7.53521 -0.005864 0.011621 0.000528
7.18300 2.08631 9.84892 0.001460 0.008587 0.010290
7.30001 3.45683 10.42301 -0.000604 -0.002975 -0.003128
6.33809 4.27010 9.81570 -0.000249 -0.004503 -0.007055
5.65225 3.47215 8.77421 0.005209 0.019101 0.013357
6.13263 5.60056 10.17247 0.002068 -0.007459 -0.008509
7.00675 6.08505 11.13825 0.005476 -0.001439 0.000347
7.98822 5.27897 11.72121 0.010852 0.008542 0.007001
8.15925 3.93500 11.40736 -0.000570 0.001978 0.000780
8.84151 6.13324 12.57740 -0.007867 0.001267 -0.012636
7.19799 7.47869 11.62683 0.013612 -0.003343 -0.000857
9.26126 8.59221 12.57605 0.005572 0.005217 -0.005565
10.26557 8.50021 0.07908 -0.001090 -0.004744 0.000413
11.25560 9.47408 0.10975 -0.000897 0.002516 0.001016
11.22531 10.56416 12.67361 -0.004450 -0.011487 0.010557
10.18949 10.66737 11.74513 -0.003614 -0.001414 -0.004772
9.20925 9.68111 11.69054 0.002597 -0.001267 -0.010040
12.58049 11.97393 0.45602 -0.002492 -0.007722 -0.005188
0.44921 12.10680 0.83169 -0.004356 -0.000981 0.002099
0.76792 12.50750 2.13534 0.009488 -0.001537 0.005160
13.20915 12.80941 3.02816 -0.008430 -0.006417 -0.006058
11.87536 12.78202 2.59744 -0.004578 0.001280 0.007791
11.55587 12.35090 1.32609 -0.002260 -0.000758 -0.001627
12.55740 12.33317 5.32445 -0.012650 -0.008316 0.007923
12.61111 13.04903 6.60555 -0.001191 0.007574 0.001976
0.19421 0.49830 6.50514 0.002079 0.008637 0.000699
0.67647 0.54916 5.07906 -0.006126 -0.002797 0.022964
0.61262 1.19145 7.63902 -0.002029 0.004906 0.005036
13.31502 0.99019 8.78989 -0.000901 -0.011764 0.004133
12.15206 0.22458 8.76705 -0.004883 0.006075 0.001012
11.78729 12.91084 7.71199 0.004764 0.000333 -0.014229
11.45707 0.33278 10.06309 0.004522 0.008005 -0.006147
0.04656 1.51680 10.20594 -0.009047 0.016067 -0.000636
11.92425 1.50357 12.22187 -0.007416 -0.004016 -0.001406
10.57497 1.51867 12.62124 0.000361 -0.004700 -0.006345
10.21026 1.93214 0.41969 -0.006489 0.001557 0.000518
11.18140 2.39874 1.30701 -0.001026 0.000569 -0.004562
12.52652 2.36459 0.93102 -0.010367 0.002176 0.007483
12.89887 1.92590 13.14586 0.001829 -0.003228 0.002201
9.78776 3.39263 3.07179 -0.006614 0.001487 -0.004304
8.83736 4.03642 2.27199 -0.001099 0.001057 0.000272
7.77155 4.71995 2.86478 -0.011378 0.011467 -0.001328
7.64368 4.76606 4.25186 0.001335 -0.001225 0.003228
8.58950 4.10424 5.04879 -0.001897 0.007286 0.002974
9.64976 3.41768 4.46835 0.001408 0.000849 0.000171
5.40880 5.39388 5.42211 -0.000392 -0.005051 -0.002133
5.13475 6.53540 6.37263 0.006539 0.000952 -0.005124
6.24542 7.38787 6.36325 -0.000425 -0.005569 -0.005950
7.18823 6.89820 5.33271 -0.011532 -0.002773 0.008609
6.39200 8.46789 7.23163 -0.007803 0.003287 0.008911
5.32338 8.67841 8.09224 -0.007654 0.010988 0.005679
4.16789 7.89565 8.05177 -0.001951 0.002276 -0.000213
4.04249 6.79211 7.20335 0.000344 -0.007305 -0.008204
3.16600 8.52236 8.96316 0.002703 -0.006339 -0.009835
5.12575 9.77858 9.06918 0.006533 0.001312 -0.007564
3.06480 10.81373 10.04189 -0.004114 0.000816 -0.003846
1.70067 10.96981 9.77259 -0.008081 -0.005754 -0.008425
1.03025 12.13744 10.12727 -0.000678 -0.008316 -0.005712
1.73287 13.21664 10.66959 0.009885 0.001528 0.001766
3.06320 13.01954 11.05553 -0.009381 -0.001767 -0.008006
3.72162 11.82327 10.76849 0.003799 -0.008870 -0.005465
1.49252 3.67016 10.06610 0.001801 -0.002718 -0.005895
0.09299 3.09088 10.21650 -0.007277 0.005154 0.029915
12.56759 3.61616 9.23053 0.017395 -0.008674 -0.002401
12.96744 4.32659 8.15132 -0.006578 -0.001688 -0.005292
0.90562 4.55245 7.87278 -0.003444 -0.010439 0.007294
1.86129 4.21017 8.76674 -0.000165 -0.000693 -0.005096
11.07865 5.88768 7.94571 0.007643 -0.001370 -0.009841
10.87238 7.01342 7.03222 -0.000419 -0.001374 -0.004744
11.51576 6.72834 5.81878 -0.005466 0.005841 0.003847
12.30143 5.48418 6.00397 0.007823 -0.020612 0.006456
11.39107 7.55331 4.70453 0.006663 -0.009857 0.004512
10.63377 8.69896 4.92290 0.010511 -0.009980 0.002811
10.11345 9.03097 6.17575 0.009635 -0.011356 0.001459
10.19020 8.19524 7.27662 0.000265 0.010992 -0.003761
9.33776 10.27765 6.05325 -0.012845 0.020886 0.012586
10.09945 9.68099 3.94610 0.010636 -0.003350 0.003405
8.61763 11.70813 4.17469 -0.001150 -0.002800 -0.003040
7.82217 11.59408 3.03115 0.003382 0.006086 0.007223
7.02600 12.66339 2.62299 0.003291 0.006390 0.005664
7.03005 0.37783 3.33887 -0.006303 0.012776 0.002276
7.86951 0.50453 4.45014 0.006266 -0.004721 -0.001621
8.66483 12.91644 4.88102 -0.000239 0.007029 -0.002751
5.58264 1.73440 1.94762 -0.006504 0.007994 0.004665
4.39450 2.46210 2.05364 -0.006643 0.005776 -0.007733
3.75212 2.87121 0.88833 -0.004013 0.004491 0.003938
4.27668 2.58349 13.10356 -0.007468 0.001326 -0.005915
5.46097 1.85153 13.02277 0.000563 -0.001858 -0.001025
6.13426 1.41672 0.70478 -0.008937 0.004445 -0.009130
12.06242 6.91322 10.96898 0.008929 0.007782 0.003502
3.39654 8.49558 1.86006 -0.008041 -0.002723 -0.005899
6.18695 2.17209 8.83959 0.005583 -0.004093 0.009229
8.40170 7.47076 12.37851 0.007419 -0.015464 -0.003580
13.38901 13.02837 4.42716 0.009549 0.011714 0.006997
12.28161 1.07889 10.90657 -0.002782 -0.010417 -0.007686
6.72019 5.64609 4.91193 0.000485 0.002629 0.006676
3.76764 9.68894 9.50310 0.013502 -0.002237 -0.010745
12.04510 5.05229 7.34920 0.009080 -0.003526 -0.022624
9.31236 10.59110 4.69125 -0.004535 0.011644 0.009656
3.78356 11.11494 6.74190 -0.010727 -0.007776 -0.009657
12.17821 4.89695 12.12802 0.019516 0.031407 -0.005918
12.52995 9.01698 10.09063 -0.001703 -0.022278 0.009697
3.10051 6.24254 2.46304 0.001150 0.027786 0.009176
3.32083 10.49485 0.62641 -0.009069 -0.035538 0.001539
12.25459 11.51003 12.67082 -0.000249 -0.003341 0.006252
7.76702 1.07182 10.18849 -0.014209 0.014001 0.002024
4.79523 3.84835 7.98600 0.010116 -0.007068 0.009970
9.76151 5.77381 13.29464 -0.014145 -0.004915 -0.014865
6.48378 8.44848 11.42054 0.003729 -0.011932 -0.008658
10.93371 2.77547 2.62036 -0.005084 0.004468 0.001997
11.94731 11.29977 5.08361 0.002944 0.010858 0.011625
1.50602 1.28537 4.57763 0.004000 -0.006148 -0.012694
10.34724 13.34163 10.34685 -0.006052 0.009192 0.002248
2.25316 3.74610 11.03764 -0.003461 -0.003279 -0.013324
1.23217 1.03441 10.84194 0.024396 -0.021394 0.009862
4.70929 4.44593 5.13164 -0.004147 0.015534 0.006934
8.18344 7.45640 4.89219 0.006486 0.009270 0.000785
2.02705 8.12280 9.17475 -0.014245 -0.005747 0.002178
5.93814 10.61760 9.41173 -0.000419 -0.007913 -0.010970
6.20136 1.44886 3.15040 0.002908 0.003614 0.000486
10.52656 5.68314 9.02512 -0.003662 -0.014494 0.031224
13.05272 4.92116 5.22708 -0.005977 0.001757 -0.008827
8.78171 10.89522 6.95853 0.001517 -0.006992 0.000774
10.23920 9.69756 2.73821 -0.004985 0.015183 -0.026703
1.34740 9.94787 11.93901 -0.006527 -0.016746 0.004269
1.04435 5.26466 0.48450 0.011375 0.010512 0.009633
5.23078 10.36995 2.43682 -0.000839 -0.002451 -0.001849
5.38591 11.63419 4.56970 0.003240 -0.007878 -0.012219
2.21434 9.22439 6.21373 0.000470 0.006301 -0.001306
2.07217 7.94843 4.08303 -0.003017 0.007536 0.014036
6.49670 11.58809 6.73201 0.010601 0.008452 0.000831
7.51912 0.10711 7.70781 -0.001098 -0.001209 0.008432
3.60926 1.74304 8.49899 -0.006680 -0.002244 0.003286
2.58138 13.16911 7.52838 0.005930 0.006208 0.002085
5.36897 6.21903 9.70353 0.003769 0.000135 -0.004052
8.93905 3.32809 11.86740 -0.000765 -0.004378 0.002412
10.28889 7.69069 0.80120 -0.004266 0.009833 -0.014128
12.03161 9.43065 0.87314 -0.016518 -0.007082 -0.006756
10.14455 11.51702 11.06605 0.004961 -0.015936 0.008230
8.40583 9.77032 10.95949 0.019798 -0.000473 0.000439
1.24631 11.84760 0.13514 0.007970 -0.002640 0.003560
1.81029 12.54198 2.45303 0.009636 -0.000925 0.001427
11.07751 13.07502 3.27901 -0.004176 0.004115 0.003420
10.51628 12.28055 1.00889 0.005580 0.001448 0.006184
1.47627 1.85388 7.60891 0.008273 0.000848 -0.012528
10.92412 12.24316 7.74165 0.002770 0.004046 0.013013
9.80843 1.14537 11.94477 -0.009742 -0.006045 -0.000170
9.16249 1.89317 0.71583 -0.006193 -0.000503 -0.004173
13.28545 2.68465 1.64701 0.001162 -0.003878 -0.005706
0.48633 1.88886 12.89133 0.001939 -0.005679 -0.000020
8.96815 4.07173 1.19369 -0.016529 0.003009 0.001643
7.05401 5.25293 2.23886 0.000117 0.000862 0.005885
8.50065 4.15320 6.13681 0.006502 -0.003816 -0.007844
10.39949 2.91410 5.08139 -0.009538 0.007948 -0.009496
7.26574 9.11860 7.24124 0.013051 0.003724 -0.006115
3.14759 6.17457 7.18468 -0.017368 0.000287 0.003419
1.12494 10.17003 9.31508 -0.008283 -0.014295 -0.011765
13.43155 12.16071 9.96745 -0.001022 -0.008218 -0.003124
3.59057 0.35164 11.53824 0.008106 -0.011030 -0.000733
4.76114 11.70678 11.06148 0.012007 -0.013908 -0.003299
13.23009 3.39068 11.22640 0.018146 -0.025489 -0.018485
11.51027 3.44930 9.43235 0.009506 -0.002591 0.007094
1.17862 5.02956 6.93105 -0.005132 -0.004976 0.000240
2.91380 4.42611 8.58872 0.002353 -0.002696 -0.005459
11.82460 7.30148 3.73605 -0.011194 0.011895 -0.003412
9.73919 8.44189 8.23809 0.003854 -0.010391 0.004840
7.80198 10.65575 2.47836 -0.004209 -0.011885 -0.007802
6.37096 12.54733 1.76165 -0.016120 0.008511 -0.010251
7.85397 1.44028 5.00391 0.000627 0.020583 0.009478
9.29559 13.01088 5.76200 0.012842 -0.007027 0.010869
4.00746 2.71052 3.04293 0.002550 0.003602 0.000607
2.83242 3.45267 0.96617 -0.004876 0.009939 -0.004431
5.87920 1.57274 12.05557 -0.004929 0.000344 -0.008943
7.07081 0.86634 0.62769 0.001452 0.002027 -0.000904
11.27900 6.65990 10.35895 -0.008633 -0.007423 -0.007871
3.75745 2.90775 12.20387 -0.005909 -0.003514 0.000554
-----------------------------------------------------------------------------------
total drift: -0.032066 -0.039671 0.032232
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4877266106 eV
energy without entropy= -1428.5355914371 energy(sigma->0) = -1428.50368155
d Force = 0.8373323E-03[ 0.473E-03, 0.120E-02] d Energy = 0.8494837E-03-0.122E-04
d Force =-0.9421362E+00[-0.943E+00,-0.941E+00] d Ewald =-0.9421367E+00 0.517E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000849 1 .order -0.000837 -0.001201 -0.000473
(g-gl).g = 0.353E-02 g.g = 0.374E-02 gl.gl = 0.430E-02
g(Force) = 0.374E-02 g(Stress)= 0.000E+00 ortho = 0.129E-03
gamma = 0.82253
trial = 0.31205
opt step = 0.51486 (harmonic = 0.51486) maximal distance =0.00141592
next E = -1428.487868 (d E = -0.00099)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8429059E-04 (-0.4202786E-02)
number of electron 692.0000028 magnetization
augmentation part 29.5046737 magnetization
free energy = -0.142848781373E+04 energy without entropy= -0.142853577383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.8647234E-04 (-0.1072816E-03)
number of electron 692.0000028 magnetization
augmentation part 29.5045882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
0.8455
free energy = -0.142848790021E+04 energy without entropy= -0.142853579229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6127484E-05 (-0.2829638E-05)
number of electron 692.0000028 magnetization
augmentation part 29.5045882 magnetization
free energy = -0.142848789408E+04 energy without entropy= -0.142853582078E+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 -57.1305 2 -55.2165 3 -55.2348 4 -57.1539 5 -55.0767
6 -55.2836 7 -55.3001 8 -55.1836 9 -57.2263 10 -57.2430
11 -55.3455 12 -54.4262 13 -54.3073 14 -55.8616 15 -54.3636
16 -54.4764 17 -55.6739 18 -54.2489 19 -54.3494 20 -55.3990
21 -54.4001 22 -54.2391 23 -57.4128 24 -55.5217 25 -55.5191
26 -57.4580 27 -55.4199 28 -55.5271 29 -55.4903 30 -55.3373
31 -57.3830 32 -57.4356 33 -55.3045 34 -54.1090 35 -54.0568
36 -55.4137 37 -53.8616 38 -54.1260 39 -55.5581 40 -54.1256
41 -54.2946 42 -55.2444 43 -54.2529 44 -54.1113 45 -57.2953
46 -55.3220 47 -55.4014 48 -57.2911 49 -55.2679 50 -55.4725
51 -55.2435 52 -55.1899 53 -56.9326 54 -57.4823 55 -55.3612
56 -54.1924 57 -54.2798 58 -55.6872 59 -54.1661 60 -54.2621
61 -55.9691 62 -54.3704 63 -54.5515 64 -55.3977 65 -54.6567
66 -54.5006 67 -57.2085 68 -55.3847 69 -55.3848 70 -57.2726
71 -55.2236 72 -55.3292 73 -55.3751 74 -55.3045 75 -57.3176
76 -57.1641 77 -55.3066 78 -54.1617 79 -54.2137 80 -55.7416
81 -54.1287 82 -54.1837 83 -56.4332 84 -55.0037 85 -54.9997
86 -56.0156 87 -55.1683 88 -54.6051 89 -57.8503 90 -55.5794
91 -55.5849 92 -57.6937 93 -55.3939 94 -55.4205 95 -55.4026
96 -55.3833 97 -57.3283 98 -57.2749 99 -55.4300 100 -54.5265
101 -54.4179 102 -55.8457 103 -54.2967 104 -54.5044 105 -55.4474
106 -53.7765 107 -53.8389 108 -53.6402 109 -53.9698 110 -54.0347
111 -70.2600 112 -70.6016 113 -70.8985 114 -70.8503 115 -70.6773
116 -70.5472 117 -70.5820 118 -70.6840 119 -71.1644 120 -70.7852
121 -77.2539 122 -75.8188 123 -75.7975 124 -75.9269 125 -75.9756
126 -76.8392 127 -76.0818 128 -76.1758 129 -76.1235 130 -76.1365
131 -77.2827 132 -76.0707 133 -75.9275 134 -75.5166 135 -75.7399
136 -77.1836 137 -75.8354 138 -76.0066 139 -76.0026 140 -75.8679
141 -77.1222 142 -76.6800 143 -76.4200 144 -76.0444 145 -75.9709
146 -37.9321 147 -38.0853 148 -37.6061 149 -37.6157 150 -37.7391
151 -37.7495 152 -37.4638 153 -37.4899 154 -37.7307 155 -37.6324
156 -38.3898 157 -38.1952 158 -37.2617 159 -37.3885 160 -36.9304
161 -37.2561 162 -37.3144 163 -37.4064 164 -37.5583 165 -37.4169
166 -38.2676 167 -38.0960 168 -37.2325 169 -37.7005 170 -37.3916
171 -37.4182 172 -37.6017 173 -37.7053 174 -38.0142 175 -37.8457
176 -38.1613 177 -38.2514 178 -37.2596 179 -37.6635 180 -37.3603
181 -37.1913 182 -37.8406 183 -38.0887 184 -38.1685 185 -37.7316
186 -38.3125 187 -38.3497 188 -37.6936 189 -37.7391 190 -37.5878
191 -37.8031 192 -36.8730 193 -37.0326 194 -37.3309 195 -37.5685
196 -39.8425 197 -36.8015
E-fermi : -0.3741 XC(G=0): -7.3713 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9760 2.00000
2 -22.6633 2.00000
3 -22.6371 2.00000
4 -22.6035 2.00000
5 -22.5877 2.00000
6 -22.5593 2.00000
7 -22.5494 2.00000
8 -22.5191 2.00000
9 -22.4430 2.00000
10 -22.4205 2.00000
11 -22.3809 2.00000
12 -22.3651 2.00000
13 -22.3346 2.00000
14 -22.2511 2.00000
15 -22.1976 2.00000
16 -22.0822 2.00000
17 -22.0630 2.00000
18 -21.9590 2.00000
19 -21.9114 2.00000
20 -21.8663 2.00000
21 -21.8649 2.00000
22 -21.8427 2.00000
23 -21.7805 2.00000
24 -21.7131 2.00000
25 -21.4732 2.00000
26 -20.2651 2.00000
27 -19.9234 2.00000
28 -19.8694 2.00000
29 -19.8541 2.00000
30 -19.7484 2.00000
31 -19.7097 2.00000
32 -19.7008 2.00000
33 -19.6683 2.00000
34 -19.6260 2.00000
35 -19.3610 2.00000
36 -18.1525 2.00000
37 -18.0714 2.00000
38 -17.9435 2.00000
39 -17.9084 2.00000
40 -17.7211 2.00000
41 -17.2682 2.00000
42 -17.1082 2.00000
43 -17.0910 2.00000
44 -16.9586 2.00000
45 -16.8786 2.00000
46 -16.8201 2.00000
47 -16.7460 2.00000
48 -16.6660 2.00000
49 -16.5653 2.00000
50 -16.3896 2.00000
51 -16.0032 2.00000
52 -15.9293 2.00000
53 -15.8369 2.00000
54 -15.7291 2.00000
55 -15.5971 2.00000
56 -15.3371 2.00000
57 -15.2648 2.00000
58 -15.2192 2.00000
59 -15.0431 2.00000
60 -14.9759 2.00000
61 -14.9599 2.00000
62 -14.7622 2.00000
63 -14.7327 2.00000
64 -14.6997 2.00000
65 -14.3995 2.00000
66 -14.3247 2.00000
67 -14.2656 2.00000
68 -14.1974 2.00000
69 -14.1754 2.00000
70 -14.1512 2.00000
71 -14.0611 2.00000
72 -14.0048 2.00000
73 -13.9617 2.00000
74 -13.9496 2.00000
75 -13.9017 2.00000
76 -13.8403 2.00000
77 -13.6937 2.00000
78 -13.6304 2.00000
79 -13.4716 2.00000
80 -13.3639 2.00000
81 -13.0195 2.00000
82 -12.8978 2.00000
83 -12.8725 2.00000
84 -12.7530 2.00000
85 -12.6389 2.00000
86 -12.5361 2.00000
87 -12.5205 2.00000
88 -12.4808 2.00000
89 -12.4259 2.00000
90 -12.2647 2.00000
91 -12.1555 2.00000
92 -11.9872 2.00000
93 -11.9366 2.00000
94 -11.7175 2.00000
95 -11.6747 2.00000
96 -11.5967 2.00000
97 -11.4452 2.00000
98 -11.4296 2.00000
99 -11.3039 2.00000
100 -11.1804 2.00000
101 -11.1442 2.00000
102 -11.0494 2.00000
103 -11.0207 2.00000
104 -10.9738 2.00000
105 -10.9526 2.00000
106 -10.8740 2.00000
107 -10.8129 2.00000
108 -10.6672 2.00000
109 -10.6256 2.00000
110 -10.5504 2.00000
111 -10.5271 2.00000
112 -10.5042 2.00000
113 -10.3985 2.00000
114 -10.3522 2.00000
115 -10.3133 2.00000
116 -10.2500 2.00000
117 -10.2447 2.00000
118 -10.1762 2.00000
119 -10.1630 2.00000
120 -10.0767 2.00000
121 -10.0358 2.00000
122 -9.9805 2.00000
123 -9.8973 2.00000
124 -9.7781 2.00000
125 -9.6882 2.00000
126 -9.5528 2.00000
127 -9.4517 2.00000
128 -9.3986 2.00000
129 -9.3084 2.00000
130 -9.1950 2.00000
131 -9.1548 2.00000
132 -9.0945 2.00000
133 -9.0782 2.00000
134 -9.0223 2.00000
135 -8.9247 2.00000
136 -8.8395 2.00000
137 -8.7929 2.00000
138 -8.7790 2.00000
139 -8.7591 2.00000
140 -8.6842 2.00000
141 -8.6708 2.00000
142 -8.4431 2.00000
143 -8.3811 2.00000
144 -8.3273 2.00000
145 -8.2611 2.00000
146 -8.1214 2.00000
147 -8.0837 2.00000
148 -8.0531 2.00000
149 -7.9948 2.00000
150 -7.8801 2.00000
151 -7.8405 2.00000
152 -7.8201 2.00000
153 -7.7706 2.00000
154 -7.7567 2.00000
155 -7.6871 2.00000
156 -7.6446 2.00000
157 -7.5992 2.00000
158 -7.5488 2.00000
159 -7.5056 2.00000
160 -7.3992 2.00000
161 -7.3693 2.00000
162 -7.3197 2.00000
163 -7.2773 2.00000
164 -7.1926 2.00000
165 -7.1741 2.00000
166 -7.1374 2.00000
167 -7.1161 2.00000
168 -7.1013 2.00000
169 -7.0930 2.00000
170 -7.0793 2.00000
171 -7.0294 2.00000
172 -7.0074 2.00000
173 -6.9986 2.00000
174 -6.9749 2.00000
175 -6.9388 2.00000
176 -6.9119 2.00000
177 -6.8863 2.00000
178 -6.8649 2.00000
179 -6.8291 2.00000
180 -6.7961 2.00000
181 -6.7883 2.00000
182 -6.7718 2.00000
183 -6.7217 2.00000
184 -6.7155 2.00000
185 -6.6678 2.00000
186 -6.6637 2.00000
187 -6.6371 2.00000
188 -6.6162 2.00000
189 -6.5661 2.00000
190 -6.5492 2.00000
191 -6.5021 2.00000
192 -6.4554 2.00000
193 -6.4340 2.00000
194 -6.4185 2.00000
195 -6.3751 2.00000
196 -6.3574 2.00000
197 -6.3529 2.00000
198 -6.3327 2.00000
199 -6.3135 2.00000
200 -6.2676 2.00000
201 -6.2485 2.00000
202 -6.2034 2.00000
203 -6.1710 2.00000
204 -6.1572 2.00000
205 -6.1231 2.00000
206 -6.1022 2.00000
207 -6.0847 2.00000
208 -6.0746 2.00000
209 -6.0277 2.00000
210 -5.9999 2.00000
211 -5.9805 2.00000
212 -5.9703 2.00000
213 -5.9265 2.00000
214 -5.9185 2.00000
215 -5.8916 2.00000
216 -5.8840 2.00000
217 -5.8676 2.00000
218 -5.8439 2.00000
219 -5.8251 2.00000
220 -5.8017 2.00000
221 -5.7764 2.00000
222 -5.7479 2.00000
223 -5.7285 2.00000
224 -5.6873 2.00000
225 -5.6693 2.00000
226 -5.6587 2.00000
227 -5.6143 2.00000
228 -5.5926 2.00000
229 -5.5517 2.00000
230 -5.5265 2.00000
231 -5.5070 2.00000
232 -5.4949 2.00000
233 -5.4936 2.00000
234 -5.4367 2.00000
235 -5.4255 2.00000
236 -5.3773 2.00000
237 -5.3545 2.00000
238 -5.3322 2.00000
239 -5.3016 2.00000
240 -5.2823 2.00000
241 -5.2588 2.00000
242 -5.2286 2.00000
243 -5.2151 2.00000
244 -5.1860 2.00000
245 -5.1643 2.00000
246 -5.1529 2.00000
247 -5.0950 2.00000
248 -5.0808 2.00000
249 -5.0679 2.00000
250 -5.0577 2.00000
251 -5.0308 2.00000
252 -4.9877 2.00000
253 -4.9548 2.00000
254 -4.9398 2.00000
255 -4.9109 2.00000
256 -4.8927 2.00000
257 -4.8274 2.00000
258 -4.8177 2.00000
259 -4.7916 2.00000
260 -4.7585 2.00000
261 -4.7474 2.00000
262 -4.7087 2.00000
263 -4.6681 2.00000
264 -4.6178 2.00000
265 -4.6034 2.00000
266 -4.5355 2.00000
267 -4.4626 2.00000
268 -4.3732 2.00000
269 -4.3249 2.00000
270 -4.2903 2.00000
271 -4.2656 2.00000
272 -4.1245 2.00000
273 -4.1201 2.00000
274 -4.0871 2.00000
275 -4.0577 2.00000
276 -3.9689 2.00000
277 -3.9650 2.00000
278 -3.8417 2.00000
279 -3.7888 2.00000
280 -3.6835 2.00000
281 -3.5762 2.00000
282 -3.5357 2.00000
283 -3.4303 2.00000
284 -3.4146 2.00000
285 -3.4007 2.00000
286 -3.3864 2.00000
287 -3.2530 2.00000
288 -3.1108 2.00000
289 -3.0423 2.00000
290 -2.9647 2.00000
291 -2.9131 2.00000
292 -2.8803 2.00000
293 -2.8471 2.00000
294 -2.8449 2.00000
295 -2.8259 2.00000
296 -2.7893 2.00000
297 -2.7596 2.00000
298 -2.7297 2.00000
299 -2.7189 2.00000
300 -2.6570 2.00000
301 -2.6095 2.00000
302 -2.6045 2.00000
303 -2.5772 2.00000
304 -2.5370 2.00000
305 -2.4914 2.00000
306 -2.4701 2.00000
307 -2.4506 2.00000
308 -2.3682 2.00000
309 -2.3553 2.00000
310 -2.3488 2.00000
311 -2.3316 2.00000
312 -2.3001 2.00000
313 -2.2753 2.00000
314 -2.2680 2.00000
315 -2.2118 2.00000
316 -2.1974 2.00000
317 -2.1676 2.00000
318 -2.0522 2.00000
319 -1.9669 2.00000
320 -1.9181 2.00000
321 -1.8750 2.00000
322 -1.8405 2.00000
323 -1.8284 2.00000
324 -1.7943 2.00000
325 -1.7826 2.00000
326 -1.7690 2.00000
327 -1.7535 2.00000
328 -1.7220 2.00000
329 -1.6620 2.00000
330 -1.6238 2.00000
331 -1.6173 2.00000
332 -1.5378 2.00000
333 -1.5253 2.00000
334 -1.4809 2.00000
335 -1.4759 2.00000
336 -1.4479 2.00000
337 -1.4279 2.00000
338 -1.3890 2.00000
339 -1.3773 2.00000
340 -1.2946 2.00000
341 -1.1850 2.00000
342 -0.8823 2.00192
343 -0.7070 2.04024
344 -0.6284 2.07028
345 -0.5317 1.97397
346 -0.5124 1.91359
347 0.5097 -0.00000
348 0.6148 -0.00000
349 0.8118 -0.00000
350 0.8704 -0.00000
351 1.0494 -0.00000
352 1.1784 -0.00000
353 1.6295 -0.00000
354 1.6432 -0.00000
355 1.7930 -0.00000
356 1.8174 -0.00000
357 1.8693 -0.00000
358 1.9349 -0.00000
359 1.9499 -0.00000
360 2.1376 -0.00000
361 2.1984 -0.00000
362 2.7069 -0.00000
363 2.9439 -0.00000
364 3.0376 -0.00000
365 3.0499 -0.00000
366 3.1003 -0.00000
367 3.1915 -0.00000
368 3.2125 -0.00000
369 3.2499 -0.00000
370 3.3314 -0.00000
371 3.3458 -0.00000
372 3.3820 -0.00000
373 3.4098 -0.00000
374 3.4973 -0.00000
375 3.5683 -0.00000
376 3.5733 -0.00000
377 3.6124 -0.00000
378 3.6363 -0.00000
379 3.7135 -0.00000
380 3.8037 -0.00000
381 3.8408 -0.00000
382 4.0189 -0.00000
383 4.1020 -0.00000
384 4.1998 -0.00000
385 4.4292 -0.00000
386 4.5931 -0.00000
387 4.6208 -0.00000
388 4.6507 -0.00000
389 4.6753 -0.00000
390 4.6935 -0.00000
391 4.7486 -0.00000
392 4.7779 -0.00000
393 4.8194 -0.00000
394 4.8470 -0.00000
395 4.8926 -0.00000
396 4.9652 0.00000
397 4.9822 0.00000
398 5.0076 0.00000
399 5.0278 0.00000
400 5.0538 0.00000
401 5.0724 0.00000
402 5.1211 0.00000
403 5.1326 0.00000
404 5.1636 0.00000
405 5.2456 0.00000
406 5.2766 0.00000
407 5.4037 0.00000
408 5.4518 0.00000
409 5.5000 0.00000
410 5.5627 0.00000
411 5.6375 0.00000
412 5.7000 0.00000
413 5.7373 0.00000
414 5.8322 0.00000
415 5.9067 0.00000
416 5.9797 0.00000
417 6.0187 0.00000
418 6.1161 0.00000
419 6.1831 0.00000
420 6.2063 0.00000
421 6.2497 0.00000
422 6.3067 0.00000
423 6.3575 0.00000
424 6.3912 0.00000
425 6.4034 0.00000
426 6.4625 0.00000
427 6.5460 0.00000
428 6.5939 0.00000
429 6.6279 0.00000
430 6.7034 0.00000
431 6.7308 0.00000
432 6.7480 0.00000
433 6.7643 0.00000
434 6.8133 0.00000
435 6.8232 0.00000
436 6.8803 0.00000
437 6.9169 0.00000
438 6.9481 0.00000
439 6.9695 0.00000
440 7.0180 0.00000
441 7.0344 0.00000
442 7.0618 0.00000
443 7.1103 0.00000
444 7.1633 0.00000
445 7.1712 0.00000
446 7.2048 0.00000
447 7.2270 0.00000
448 7.2557 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.289 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.579 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.105 -4.346 -0.447 -0.032 -0.314 -0.105 -0.004 -0.070
-4.346 2.226 0.283 0.053 0.241 0.067 0.003 0.046
-0.447 0.283 1.884 -0.199 0.246 0.204 -0.039 0.035
-0.032 0.053 -0.199 1.397 0.208 -0.039 0.118 0.027
-0.314 0.241 0.246 0.208 1.527 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 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 900.29908 900.29908 900.29908
Ewald -3821.05055 76.13657 -2990.94967 -214.82864 2267.89625 1111.71374
Hartree 5989.12857 9646.76401 6509.11114 -330.24029 1150.66585 202.91226
E(xc) -2772.44365 -2774.31589 -2772.09174 0.96837 5.87735 4.87736
Local -10802.88450-18449.80943-12211.50574 571.22991 -3345.64281 -1235.40765
n-local -1259.97308 -1258.59310 -1257.73593 -8.01223 0.19915 -5.19303
augment 137.07879 139.34953 140.83728 -0.36659 2.25791 0.26005
Kinetic 11610.11079 11703.31070 11661.97253 -17.68574 -84.85111 -74.79725
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7345507 -16.8585186 -20.0630492 1.0647804 -3.5974179 4.3654762
in kB -12.9349947 -11.0499019 -13.1503088 0.6979094 -2.3579246 2.8613477
external PRESSURE = -12.3784018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.134E+02 -.766E+02 0.526E+02 0.145E+02 0.789E+02 -.355E+01 -.113E+01 -.227E+01 -.224E-02 0.139E-03 -.133E-02
-.557E+02 0.704E+02 -.959E+02 0.563E+02 -.711E+02 0.965E+02 -.528E+00 0.654E+00 -.581E+00 0.106E-02 0.915E-03 -.434E-03
-.514E+02 -.252E+02 -.191E+02 0.520E+02 0.262E+02 0.189E+02 -.596E+00 -.105E+01 0.214E+00 -.156E-02 -.189E-03 -.216E-02
-.289E+02 -.316E+01 -.387E+01 0.325E+02 0.401E+01 0.653E+01 -.354E+01 -.849E+00 -.263E+01 0.881E-04 0.726E-03 0.372E-03
-.539E+02 -.755E+02 -.555E+01 0.541E+02 0.789E+02 0.389E+01 -.153E+00 -.340E+01 0.167E+01 0.625E-03 -.957E-03 0.518E-03
-.591E+02 -.789E+01 0.173E+01 0.586E+02 0.837E+01 -.288E+01 0.535E+00 -.475E+00 0.115E+01 -.305E-02 -.185E-02 -.351E-02
-.396E+02 0.109E+03 -.437E+02 0.391E+02 -.110E+03 0.434E+02 0.450E+00 0.108E+01 0.271E+00 -.790E-04 0.952E-03 -.220E-02
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.151E+03 0.126E+03 0.241E+00 0.293E+01 -.119E+01 -.106E-02 0.186E-02 -.330E-02
-.934E+01 0.688E+02 0.266E+02 0.681E+01 -.696E+02 -.301E+02 0.251E+01 0.786E+00 0.347E+01 0.315E-03 -.664E-03 -.328E-02
-.441E+02 0.230E+02 0.219E+02 0.412E+02 -.249E+02 -.248E+02 0.289E+01 0.195E+01 0.288E+01 0.702E-03 0.631E-03 -.380E-03
-.331E+02 0.231E+02 0.868E+01 0.344E+02 -.206E+02 -.313E+01 -.131E+01 -.252E+01 -.553E+01 0.221E-03 -.103E-02 0.176E-02
-.967E+02 -.435E+02 0.117E+03 0.983E+02 0.442E+02 -.118E+03 -.152E+01 -.688E+00 0.129E+01 0.107E-03 -.229E-02 -.580E-03
-.606E+02 -.901E+02 0.921E+02 0.626E+02 0.915E+02 -.927E+02 -.195E+01 -.144E+01 0.617E+00 -.755E-03 0.250E-03 0.426E-02
0.363E+02 -.356E+01 0.101E+03 -.364E+02 0.309E+00 -.108E+03 0.103E+00 0.325E+01 0.673E+01 0.161E-02 -.321E-03 -.332E-03
0.147E+03 0.605E+02 -.502E+01 -.148E+03 -.611E+02 0.608E+01 0.135E+01 0.624E+00 -.105E+01 0.125E-02 0.683E-04 0.502E-03
0.129E+03 0.996E+02 0.477E+01 -.130E+03 -.100E+03 -.476E+01 0.146E+01 0.897E+00 -.151E-01 0.978E-03 -.237E-03 -.161E-02
-.130E+02 -.721E+02 0.712E+02 0.166E+02 0.786E+02 -.694E+02 -.362E+01 -.654E+01 -.172E+01 -.150E-02 -.241E-02 0.139E-02
-.103E+03 0.931E+01 0.626E+02 0.105E+03 -.109E+02 -.629E+02 -.195E+01 0.161E+01 0.270E+00 -.718E-03 -.190E-02 0.700E-04
-.140E+03 -.171E+02 0.234E+02 0.142E+03 0.167E+02 -.237E+02 -.223E+01 0.410E+00 0.330E+00 -.553E-03 0.694E-04 -.117E-02
-.264E+02 -.278E+01 0.364E+02 0.238E+02 -.258E+01 -.396E+02 0.251E+01 0.534E+01 0.314E+01 -.206E-02 -.286E-03 -.153E-02
0.622E+02 -.838E+02 0.129E+02 -.636E+02 0.846E+02 -.122E+02 0.142E+01 -.812E+00 -.719E+00 -.112E-02 0.419E-03 -.551E-03
0.915E+02 -.601E+02 0.640E+02 -.935E+02 0.601E+02 -.640E+02 0.199E+01 -.493E-01 0.516E-01 -.262E-02 -.566E-03 0.728E-03
-.337E+02 -.167E+02 -.256E+02 0.346E+02 0.202E+02 0.279E+02 -.910E+00 -.353E+01 -.233E+01 0.611E-03 -.122E-02 -.183E-02
-.428E+02 0.292E+02 -.465E+02 0.437E+02 -.292E+02 0.474E+02 -.955E+00 -.408E-01 -.917E+00 0.656E-03 0.256E-02 0.520E-03
0.352E+02 -.466E+02 -.110E+02 -.356E+02 0.477E+02 0.113E+02 0.475E+00 -.110E+01 -.347E+00 0.251E-03 0.148E-02 0.112E-02
-.294E+02 -.305E+02 -.228E+02 0.310E+02 0.335E+02 0.258E+02 -.155E+01 -.295E+01 -.297E+01 -.100E-02 -.460E-03 -.153E-02
0.106E+03 -.640E+02 -.301E+01 -.108E+03 0.658E+02 0.174E+01 0.231E+01 -.179E+01 0.127E+01 0.334E-03 -.521E-03 0.172E-02
0.984E+02 -.194E+02 -.290E+02 -.993E+02 0.194E+02 0.282E+02 0.893E+00 0.240E-02 0.761E+00 -.345E-03 0.913E-03 0.847E-03
0.289E+02 0.526E+02 -.660E+02 -.285E+02 -.539E+02 0.659E+02 -.389E+00 0.125E+01 0.128E+00 0.102E-02 0.857E-03 0.456E-03
-.468E+02 0.830E+02 -.773E+02 0.493E+02 -.852E+02 0.790E+02 -.248E+01 0.215E+01 -.168E+01 -.300E-03 0.250E-02 -.111E-02
0.832E+02 0.262E+02 -.409E+02 -.853E+02 -.292E+02 0.385E+02 0.203E+01 0.298E+01 0.248E+01 0.938E-03 0.264E-02 0.886E-03
0.646E+02 0.186E+02 -.500E+02 -.658E+02 -.223E+02 0.482E+02 0.126E+01 0.372E+01 0.174E+01 0.340E-03 0.124E-02 0.181E-02
0.788E+02 -.551E+02 -.595E+02 -.747E+02 0.606E+02 0.604E+02 -.417E+01 -.549E+01 -.881E+00 -.359E-04 0.984E-03 0.425E-03
0.264E+02 0.603E+02 -.142E+03 -.260E+02 -.616E+02 0.145E+03 -.412E+00 0.133E+01 -.251E+01 0.170E-03 0.328E-03 0.561E-03
-.402E+02 0.552E+02 -.125E+03 0.413E+02 -.557E+02 0.127E+03 -.106E+01 0.469E+00 -.147E+01 0.201E-02 0.116E-02 -.323E-03
0.706E+02 0.129E+02 -.334E+01 -.760E+02 -.176E+02 0.309E+01 0.539E+01 0.469E+01 0.255E+00 0.193E-02 -.825E-03 0.741E-03
0.117E+03 -.855E+02 0.767E+02 -.117E+03 0.882E+02 -.789E+02 0.633E+00 -.262E+01 0.217E+01 0.218E-02 0.683E-03 0.164E-02
0.135E+03 -.800E+02 0.648E+02 -.136E+03 0.810E+02 -.668E+02 0.106E+01 -.970E+00 0.205E+01 -.798E-03 -.198E-02 0.291E-02
-.421E+02 -.756E+01 -.550E+02 0.438E+02 0.978E+01 0.613E+02 -.169E+01 -.223E+01 -.639E+01 0.259E-03 -.689E-03 -.220E-02
-.163E+03 0.382E+01 0.238E+01 0.165E+03 -.447E+01 -.352E+01 -.203E+01 0.646E+00 0.114E+01 -.355E-02 0.608E-03 -.221E-02
-.189E+03 -.173E+02 -.244E+02 0.191E+03 0.170E+02 0.245E+02 -.217E+01 0.383E+00 -.122E+00 -.248E-02 0.103E-02 -.831E-03
-.772E+02 -.293E+02 0.195E+02 0.764E+02 0.283E+02 -.260E+02 0.691E+00 0.100E+01 0.650E+01 -.966E-03 0.360E-03 -.216E-02
0.798E+02 -.498E+02 -.397E+02 -.812E+02 0.503E+02 0.403E+02 0.140E+01 -.496E+00 -.650E+00 0.769E-03 -.218E-03 -.103E-02
0.129E+03 -.897E+01 -.149E+02 -.131E+03 0.920E+01 0.146E+02 0.213E+01 -.242E+00 0.303E+00 0.574E-04 -.803E-03 -.185E-02
-.297E+02 -.856E+01 -.355E+02 0.294E+02 0.105E+02 0.394E+02 0.253E+00 -.200E+01 -.388E+01 0.534E-03 -.171E-02 -.296E-02
0.484E+02 0.299E+02 0.827E+01 -.492E+02 -.302E+02 -.726E+01 0.840E+00 0.296E+00 -.994E+00 -.301E-03 0.261E-03 0.244E-02
-.516E+02 -.612E+02 0.583E+02 0.523E+02 0.622E+02 -.579E+02 -.629E+00 -.971E+00 -.459E+00 0.546E-03 -.400E-03 -.120E-02
-.399E+02 -.479E+02 0.125E+02 0.391E+02 0.486E+02 -.836E+01 0.760E+00 -.681E+00 -.407E+01 -.532E-03 0.566E-04 0.417E-03
-.101E+03 -.792E+02 0.991E+02 0.104E+03 0.811E+02 -.992E+02 -.242E+01 -.184E+01 0.134E+00 -.289E-03 -.839E-03 0.254E-02
-.191E+02 -.187E+02 0.924E+02 0.198E+02 0.187E+02 -.930E+02 -.771E+00 0.434E-01 0.617E+00 0.125E-02 -.116E-02 -.888E-03
0.114E+03 0.446E+02 0.798E+02 -.115E+03 -.453E+02 -.801E+02 0.897E+00 0.693E+00 0.312E+00 0.117E-02 -.675E-03 0.275E-02
0.138E+03 0.829E+02 0.266E+02 -.140E+03 -.852E+02 -.264E+02 0.257E+01 0.225E+01 -.284E+00 0.123E-02 -.552E-03 -.175E-02
0.737E+02 0.291E+02 0.630E+02 -.725E+02 -.303E+02 -.666E+02 -.122E+01 0.116E+01 0.359E+01 0.255E-02 -.209E-02 -.697E-03
-.178E+02 -.444E+02 0.136E+02 0.168E+02 0.479E+02 -.181E+02 0.102E+01 -.341E+01 0.452E+01 0.176E-03 -.132E-03 0.120E-02
0.373E+02 -.158E+02 -.691E+02 -.390E+02 0.176E+02 0.749E+02 0.168E+01 -.175E+01 -.572E+01 -.991E-04 -.784E-04 0.231E-03
0.161E+03 0.213E+02 0.450E+01 -.163E+03 -.221E+02 -.601E+01 0.242E+01 0.725E+00 0.150E+01 0.280E-02 -.357E-03 -.695E-03
0.157E+03 0.152E+02 -.282E+02 -.158E+03 -.158E+02 0.280E+02 0.152E+01 0.612E+00 0.238E+00 0.117E-02 -.638E-03 0.174E-02
-.155E+02 -.387E+02 -.262E+02 0.172E+02 0.369E+02 0.189E+02 -.174E+01 0.179E+01 0.727E+01 0.180E-02 -.602E-03 0.220E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.171E+01 -.711E+00 -.859E+00 -.743E-04 -.260E-03 0.203E-02
-.144E+03 -.393E+02 -.994E+02 0.147E+03 0.390E+02 0.997E+02 -.228E+01 0.274E+00 -.338E+00 0.676E-03 -.128E-03 -.141E-03
0.227E+01 -.261E+02 -.161E+02 -.827E+01 0.296E+02 0.185E+02 0.599E+01 -.347E+01 -.244E+01 0.146E-02 0.313E-03 -.149E-02
0.370E+02 -.375E+02 0.104E+03 -.375E+02 0.380E+02 -.106E+03 0.473E+00 -.540E+00 0.262E+01 0.386E-02 -.782E-03 -.294E-03
0.970E+02 -.623E+02 0.127E+03 -.979E+02 0.632E+02 -.128E+03 0.880E+00 -.923E+00 0.110E+01 0.243E-04 0.828E-03 0.922E-03
0.312E+02 0.402E+02 0.479E+02 -.275E+02 -.441E+02 -.510E+02 -.364E+01 0.388E+01 0.305E+01 0.151E-02 -.719E-03 0.120E-02
-.168E+02 0.501E+02 -.114E+03 0.167E+02 -.499E+02 0.115E+03 0.297E-01 -.198E+00 -.919E+00 -.187E-02 0.115E-02 -.121E-04
-.757E+02 0.535E+02 -.947E+02 0.767E+02 -.543E+02 0.958E+02 -.977E+00 0.791E+00 -.114E+01 0.165E-02 -.719E-03 -.386E-03
0.556E+02 -.198E+01 0.404E+02 -.573E+02 0.466E+01 -.376E+02 0.166E+01 -.269E+01 -.282E+01 0.149E-02 -.172E-02 -.175E-02
0.825E+02 0.513E+02 0.435E+02 -.836E+02 -.519E+02 -.431E+02 0.110E+01 0.563E+00 -.412E+00 -.714E-03 -.181E-03 -.189E-03
-.304E+02 -.226E+02 0.201E+02 0.306E+02 0.235E+02 -.194E+02 -.166E+00 -.951E+00 -.664E+00 0.158E-02 -.113E-02 -.188E-02
0.398E+02 -.961E+01 0.203E+02 -.422E+02 0.113E+02 -.172E+02 0.242E+01 -.175E+01 -.307E+01 0.596E-03 -.562E-03 -.100E-02
-.116E+03 -.441E+02 -.430E+01 0.119E+03 0.462E+02 0.422E+01 -.265E+01 -.210E+01 0.870E-01 -.412E-03 0.130E-02 0.203E-02
-.797E+02 0.186E+02 -.186E+02 0.808E+02 -.184E+02 0.182E+02 -.108E+01 -.253E+00 0.355E+00 0.106E-02 0.786E-04 0.410E-03
0.582E+02 0.921E+02 0.266E+00 -.588E+02 -.928E+02 -.994E+00 0.572E+00 0.758E+00 0.730E+00 -.770E-03 0.963E-03 0.279E-02
0.139E+03 0.960E+02 0.386E+02 -.141E+03 -.977E+02 -.388E+02 0.239E+01 0.175E+01 0.189E+00 -.372E-04 -.177E-02 -.372E-03
-.749E+01 0.749E+02 0.315E+01 0.997E+01 -.772E+02 -.585E+01 -.246E+01 0.224E+01 0.268E+01 -.492E-03 0.393E-03 0.134E-02
-.526E+02 0.451E+02 -.420E+02 0.538E+02 -.480E+02 0.391E+02 -.118E+01 0.289E+01 0.293E+01 -.116E-02 0.206E-02 0.266E-02
-.193E+02 0.104E+01 -.745E+02 0.164E+02 0.429E+01 0.766E+02 0.296E+01 -.533E+01 -.211E+01 -.301E-02 0.361E-03 0.742E-03
0.765E+02 0.651E+02 0.532E+02 -.783E+02 -.667E+02 -.547E+02 0.176E+01 0.162E+01 0.148E+01 -.346E-03 -.183E-03 0.201E-02
0.714E+02 0.625E+02 0.147E+02 -.735E+02 -.633E+02 -.150E+02 0.209E+01 0.817E+00 0.335E+00 -.117E-02 0.927E-03 0.123E-02
-.753E+02 0.334E+02 -.644E+02 0.785E+02 -.400E+02 0.630E+02 -.327E+01 0.659E+01 0.133E+01 -.108E-02 0.113E-02 0.564E-03
-.144E+03 -.656E+02 -.144E+03 0.146E+03 0.668E+02 0.145E+03 -.171E+01 -.117E+01 -.883E+00 -.484E-03 0.959E-03 0.401E-04
-.154E+03 -.239E+02 -.147E+03 0.157E+03 0.240E+02 0.148E+03 -.255E+01 -.101E+00 -.147E+01 -.126E-02 0.296E-02 0.984E-03
-.476E+02 -.546E+02 0.333E+02 0.446E+02 0.545E+02 -.372E+02 0.298E+01 0.135E+00 0.391E+01 -.831E-03 0.120E-02 -.290E-03
0.744E+00 -.710E+02 -.460E+02 -.882E-01 0.722E+02 0.481E+02 -.659E+00 -.120E+01 -.202E+01 -.545E-03 0.605E-03 -.392E-03
0.118E+03 0.181E+01 0.130E+02 -.120E+03 -.291E+01 -.122E+02 0.202E+01 0.109E+01 -.763E+00 -.182E-02 0.182E-02 0.114E-03
-.225E+02 0.852E+01 0.831E+02 0.262E+02 -.120E+02 -.795E+02 -.370E+01 0.349E+01 -.362E+01 -.177E-02 0.169E-02 0.193E-02
-.839E+02 -.704E+02 0.156E+03 0.855E+02 0.710E+02 -.158E+03 -.161E+01 -.613E+00 0.143E+01 -.221E-03 0.106E-02 0.239E-02
-.135E+03 -.556E+02 0.683E+02 0.138E+03 0.554E+02 -.684E+02 -.319E+01 0.167E+00 0.123E+00 -.315E-02 0.634E-03 0.157E-02
0.406E+02 -.234E+02 0.554E+02 -.412E+02 0.278E+02 -.579E+02 0.551E+00 -.440E+01 0.248E+01 -.713E-03 0.385E-02 -.132E-02
0.937E+01 -.263E+02 -.192E+02 -.101E+02 0.278E+02 0.192E+02 0.693E+00 -.151E+01 0.395E-01 0.741E-04 -.298E-02 0.241E-02
-.760E+02 0.739E+01 0.111E+03 0.761E+02 -.650E+01 -.112E+03 -.757E-01 -.886E+00 0.139E+01 -.116E-02 0.881E-03 -.142E-02
-.155E+02 -.254E+02 0.970E+02 0.132E+02 0.294E+02 -.986E+02 0.231E+01 -.402E+01 0.158E+01 0.775E-03 -.567E-04 0.842E-03
-.132E+03 0.544E+02 0.167E+03 0.133E+03 -.550E+02 -.170E+03 -.876E+00 0.593E+00 0.298E+01 0.397E-03 -.318E-02 -.922E-03
-.105E+03 0.535E+02 0.797E+02 0.106E+03 -.542E+02 -.804E+02 -.513E+00 0.727E+00 0.721E+00 -.304E-02 0.698E-03 -.181E-02
-.452E+02 -.278E+01 -.802E+02 0.454E+02 0.245E+01 0.810E+02 -.219E+00 0.321E+00 -.837E+00 -.635E-05 -.377E-02 -.692E-03
0.238E+02 -.378E+02 -.136E+03 -.254E+02 0.387E+02 0.138E+03 0.161E+01 -.875E+00 -.269E+01 -.149E-02 -.790E-04 0.681E-03
-.175E+02 0.205E+02 -.457E+02 0.197E+02 -.241E+02 0.469E+02 -.227E+01 0.362E+01 -.113E+01 -.144E-02 -.202E-03 -.688E-03
-.282E+02 0.704E+02 0.372E+02 0.308E+02 -.735E+02 -.348E+02 -.253E+01 0.304E+01 -.234E+01 0.798E-03 -.411E-02 0.135E-03
0.405E+02 -.340E+02 0.622E+02 -.437E+02 0.389E+02 -.646E+02 0.316E+01 -.492E+01 0.234E+01 0.265E-03 -.315E-02 -.158E-02
0.659E+02 0.828E+02 0.157E+03 -.665E+02 -.844E+02 -.158E+03 0.609E+00 0.165E+01 0.113E+01 -.659E-03 -.845E-03 -.223E-02
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.483E+02 -.163E+03 0.100E+01 0.841E+00 0.174E+01 0.208E-02 -.449E-02 -.918E-03
0.186E+02 0.141E+02 0.301E+02 -.143E+02 -.196E+02 -.288E+02 -.432E+01 0.551E+01 -.132E+01 0.362E-03 0.877E-04 0.592E-03
-.862E+01 -.111E+03 -.662E+02 0.893E+01 0.113E+03 0.675E+02 -.302E+00 -.191E+01 -.127E+01 0.112E-02 -.680E-03 0.153E-02
-.450E+02 -.962E+02 -.717E+02 0.459E+02 0.969E+02 0.731E+02 -.922E+00 -.687E+00 -.138E+01 -.846E-03 0.253E-02 0.563E-03
0.633E+02 -.460E+01 0.324E+02 -.673E+02 0.653E+01 -.389E+02 0.404E+01 -.192E+01 0.650E+01 0.318E-03 -.513E-03 0.275E-03
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.187E+01 -.991E+00 -.190E+01 -.286E-02 0.859E-03 0.850E-03
0.108E+03 -.738E+02 -.424E+02 -.109E+03 0.745E+02 0.421E+02 0.973E+00 -.690E+00 0.335E+00 -.114E-02 -.188E-04 0.187E-02
0.450E+02 -.433E+02 0.300E+02 -.463E+02 0.441E+02 -.318E+02 0.129E+01 -.847E+00 0.178E+01 0.738E-03 -.694E-04 -.641E-03
-.272E+02 0.448E+02 0.586E+02 0.269E+02 -.446E+02 -.597E+02 0.318E+00 -.221E+00 0.110E+01 0.801E-03 -.196E-03 0.102E-02
-.611E+02 0.708E+02 0.538E+02 0.622E+02 -.713E+02 -.550E+02 -.108E+01 0.466E+00 0.123E+01 0.459E-03 -.136E-03 -.223E-02
0.108E+03 0.509E+01 0.641E+02 -.113E+03 -.492E+01 -.656E+02 0.489E+01 -.159E+00 0.151E+01 -.481E-02 0.130E-03 -.350E-02
-.129E+03 0.354E+02 -.921E+01 0.137E+03 -.366E+02 0.817E+01 -.825E+01 0.117E+01 0.104E+01 0.248E-02 -.391E-02 -.426E-02
-.409E+02 0.390E+02 0.505E+02 0.427E+02 -.407E+02 -.535E+02 -.179E+01 0.162E+01 0.308E+01 0.412E-03 0.871E-03 -.178E-02
0.825E+02 -.720E+02 -.121E+03 -.836E+02 0.745E+02 0.125E+03 0.109E+01 -.251E+01 -.472E+01 0.127E-02 0.202E-02 0.300E-02
-.972E+02 -.145E+02 0.728E+02 0.101E+03 0.135E+02 -.751E+02 -.353E+01 0.104E+01 0.237E+01 0.256E-02 -.549E-03 -.714E-03
0.708E+02 0.191E+01 -.740E+02 -.692E+02 -.335E+01 0.760E+02 -.158E+01 0.143E+01 -.200E+01 0.169E-02 0.101E-03 0.104E-02
0.312E+02 0.624E+02 0.117E+03 -.329E+02 -.641E+02 -.121E+03 0.172E+01 0.172E+01 0.359E+01 0.103E-03 0.187E-03 -.176E-02
-.205E+00 0.213E+02 -.135E+03 0.598E+00 -.218E+02 0.141E+03 -.380E+00 0.497E+00 -.543E+01 -.372E-03 0.489E-03 0.283E-02
0.112E+02 0.895E+02 0.831E+02 -.142E+02 -.964E+02 -.855E+02 0.304E+01 0.688E+01 0.233E+01 0.144E-02 0.324E-02 0.195E-02
0.652E+02 -.279E+02 0.684E+02 -.663E+02 0.285E+02 -.702E+02 0.107E+01 -.588E+00 0.177E+01 -.200E-02 -.256E-02 -.291E-02
0.134E+03 0.892E+01 0.207E+02 -.159E+03 -.241E+02 0.925E+01 0.246E+02 0.151E+02 -.300E+02 0.176E-03 -.318E-02 0.101E-01
0.638E+02 0.173E+03 -.167E+03 -.834E+02 -.222E+03 0.180E+03 0.197E+02 0.498E+02 -.123E+02 -.457E-02 0.913E-02 -.553E-02
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.414E+02 0.349E+02 -.910E-03 0.320E-02 0.729E-03
-.272E+02 0.284E+03 -.140E+03 0.363E+02 -.328E+03 0.174E+03 -.907E+01 0.435E+02 -.343E+02 0.218E-03 -.584E-02 -.116E-01
-.169E+03 -.276E+03 0.209E+02 0.182E+03 0.329E+03 -.282E+02 -.139E+02 -.533E+02 0.732E+01 -.221E-02 -.120E-01 0.752E-02
-.641E+02 -.226E+02 0.104E+03 0.841E+02 0.349E+02 -.142E+03 -.201E+02 -.124E+02 0.374E+02 0.798E-02 0.184E-02 0.174E-02
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.160E+02 -.118E-02 0.109E-02 -.970E-02
0.158E+03 -.621E+02 0.176E+03 -.196E+03 0.788E+02 -.212E+03 0.380E+02 -.166E+02 0.363E+02 0.256E-03 -.552E-02 -.251E-02
-.117E+03 0.815E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.175E+02 -.325E+02 0.602E-03 0.121E-01 0.366E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.907E+01 0.422E-03 0.410E-02 0.720E-02
-.156E+03 -.258E+02 -.143E+03 0.187E+03 0.178E+02 0.170E+03 -.311E+02 0.794E+01 -.278E+02 0.794E-02 -.275E-02 -.282E-02
-.245E+02 0.216E+03 0.106E+02 -.211E+01 -.262E+03 -.206E+02 0.266E+02 0.461E+02 0.100E+02 0.724E-02 0.539E-02 -.126E-01
-.246E+03 -.248E+03 0.179E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 -.352E-04 0.493E-02 0.611E-03
0.345E+03 0.132E+03 0.772E+01 -.395E+03 -.152E+03 0.211E+01 0.501E+02 0.201E+02 -.982E+01 0.513E-02 -.101E-01 -.103E-02
-.252E+03 -.995E+02 -.263E+03 0.283E+03 0.103E+03 0.304E+03 -.313E+02 -.393E+01 -.410E+02 -.343E-03 0.233E-02 -.164E-02
-.214E+03 -.568E+02 -.192E+03 0.235E+03 0.831E+02 0.216E+03 -.211E+02 -.263E+02 -.247E+02 0.421E-02 0.836E-03 0.456E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.336E+02 0.443E+02 0.132E+02 0.823E-02 -.451E-02 -.251E-02
-.111E+03 -.660E+02 0.196E+03 0.155E+03 0.913E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 0.637E-02 -.391E-03 -.674E-02
0.218E+03 0.158E+03 0.165E+02 -.269E+03 -.177E+03 -.725E+01 0.506E+02 0.186E+02 -.922E+01 -.552E-02 -.180E-02 0.737E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.158E+02 -.608E-02 0.251E-02 0.723E-02
0.113E+03 -.983E+02 -.973E+02 -.122E+03 0.126E+03 0.131E+03 0.843E+01 -.276E+02 -.333E+02 0.147E-02 -.703E-02 -.265E-02
0.219E+03 0.533E+02 -.136E+03 -.245E+03 -.638E+02 0.181E+03 0.257E+02 0.104E+02 -.455E+02 -.138E-01 0.895E-02 0.774E-02
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.351E+03 -.342E+02 0.258E+02 0.370E+02 0.123E-02 0.109E-04 0.687E-02
0.882E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.314E+03 0.239E+02 -.270E+02 -.411E+02 0.606E-02 -.239E-02 -.118E-01
-.114E+02 0.831E+02 0.275E+03 0.183E+02 -.828E+02 -.331E+03 -.693E+01 -.308E+00 0.559E+02 0.843E-02 -.132E-01 -.634E-02
-.104E+02 -.422E+02 0.197E+01 0.106E+02 0.477E+02 -.422E+01 -.215E+00 -.555E+01 0.226E+01 -.376E-03 -.189E-03 -.243E-03
-.426E+01 0.563E+02 -.475E+02 0.374E+01 -.616E+02 0.500E+02 0.528E+00 0.535E+01 -.243E+01 -.231E-03 0.685E-04 -.376E-03
-.420E+02 -.143E+02 0.543E+02 0.454E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.455E+01 0.243E-03 -.384E-03 0.692E-04
-.240E+02 -.428E+02 0.186E+02 0.279E+02 0.472E+02 -.182E+02 -.382E+01 -.442E+01 -.462E+00 -.371E-03 0.101E-04 0.818E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.241E+02 0.362E+01 0.114E+01 -.435E+01 0.295E-04 0.115E-04 0.323E-03
0.564E+02 0.469E+02 -.252E+01 -.603E+02 -.512E+02 0.196E+01 0.393E+01 0.427E+01 0.575E+00 -.661E-04 -.867E-04 -.721E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.360E+01 0.432E+01 0.180E+01 -.905E-03 -.617E-04 -.737E-04
-.639E+02 -.515E+01 -.114E+01 0.697E+02 0.534E+01 0.167E+01 -.585E+01 -.194E+00 -.522E+00 -.199E-03 0.115E-03 -.273E-03
0.289E+02 -.353E+02 -.111E+02 -.323E+02 0.395E+02 0.134E+02 0.336E+01 -.422E+01 -.225E+01 -.190E-03 -.773E-07 -.348E-04
0.440E+02 0.103E+01 0.174E+02 -.498E+02 -.184E+01 -.174E+02 0.579E+01 0.811E+00 0.158E-01 -.910E-04 -.197E-03 0.171E-04
0.399E+02 -.227E+02 0.224E+01 -.441E+02 0.260E+02 -.478E+01 0.416E+01 -.335E+01 0.254E+01 -.178E-03 0.728E-04 0.375E-03
-.237E+02 0.310E+02 -.249E+02 0.280E+02 -.342E+02 0.274E+02 -.428E+01 0.328E+01 -.251E+01 0.364E-03 0.277E-03 -.883E-04
-.267E+01 0.382E+02 -.614E+02 0.280E+01 -.427E+02 0.653E+02 -.138E+00 0.449E+01 -.397E+01 0.157E-03 0.357E-03 0.168E-03
-.433E+02 0.232E+02 -.558E+02 0.473E+02 -.235E+02 0.599E+02 -.408E+01 0.231E+00 -.414E+01 0.931E-04 0.299E-03 -.145E-03
0.326E+02 -.247E+02 0.330E+02 -.329E+02 0.293E+02 -.367E+02 0.281E+00 -.469E+01 0.370E+01 0.437E-03 0.316E-04 0.332E-03
0.405E+02 -.272E+02 0.346E+02 -.449E+02 0.277E+02 -.385E+02 0.438E+01 -.587E+00 0.392E+01 -.212E-03 -.361E-03 0.613E-03
-.562E+02 0.227E+01 0.156E+02 0.605E+02 -.365E+01 -.193E+02 -.433E+01 0.138E+01 0.370E+01 -.128E-02 0.320E-03 -.460E-03
-.711E+02 -.896E+01 -.119E+02 0.767E+02 0.915E+01 0.135E+02 -.561E+01 -.196E+00 -.166E+01 -.520E-03 0.301E-03 0.123E-03
0.452E+02 -.284E+02 -.234E+02 -.496E+02 0.300E+02 0.269E+02 0.432E+01 -.156E+01 -.357E+01 0.385E-03 -.940E-04 -.403E-03
0.751E+02 -.187E+01 0.962E+01 -.807E+02 0.148E+01 -.113E+02 0.559E+01 0.385E+00 0.167E+01 0.676E-03 -.292E-03 -.238E-03
-.519E+02 -.368E+02 0.301E+02 0.566E+02 0.404E+02 -.304E+02 -.469E+01 -.362E+01 0.256E+00 0.720E-04 -.712E-04 0.377E-03
0.483E+02 0.326E+02 -.612E+01 -.530E+02 -.362E+02 0.634E+01 0.468E+01 0.361E+01 -.217E+00 0.592E-03 0.322E-03 0.765E-04
0.655E+02 0.178E+02 0.126E+02 -.697E+02 -.200E+02 -.164E+02 0.417E+01 0.217E+01 0.375E+01 0.785E-03 -.464E-04 0.384E-04
0.653E+02 0.123E+02 -.874E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.235E+00 -.156E+01 0.683E-03 -.169E-04 0.303E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.340E+02 0.533E+02 -.403E+01 -.168E+01 -.383E+01 -.284E-03 -.173E-03 0.264E-03
-.711E+02 -.836E+01 -.314E+02 0.768E+02 0.812E+01 0.301E+02 -.576E+01 0.229E+00 0.134E+01 -.195E-03 -.131E-03 -.396E-04
0.116E+02 -.697E+01 0.420E+02 -.108E+02 0.726E+01 -.479E+02 -.764E+00 -.290E+00 0.588E+01 0.907E-03 -.151E-03 0.743E-04
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.281E+01 0.332E+01 0.126E-03 0.269E-03 -.872E-04
-.174E+01 0.146E+02 -.592E+02 0.128E+01 -.143E+02 0.649E+02 0.464E+00 -.236E+00 -.568E+01 -.141E-03 0.302E-03 0.366E-03
-.373E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 0.148E-03 -.257E-04 -.113E-03
-.402E+02 -.251E+02 -.966E+01 0.450E+02 0.287E+02 0.976E+01 -.473E+01 -.360E+01 -.993E-01 -.842E-04 -.214E-03 0.200E-03
0.555E+02 0.318E+02 0.183E+02 -.604E+02 -.352E+02 -.184E+02 0.486E+01 0.338E+01 0.107E+00 -.293E-03 -.260E-03 0.139E-03
0.413E+02 0.310E+02 0.386E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.244E+01 -.294E-03 -.232E-03 0.382E-03
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.309E-01 0.829E+00 0.478E-04 0.196E-03 0.471E-03
-.456E+02 -.331E+02 -.477E+02 0.484E+02 0.373E+02 0.505E+02 -.280E+01 -.427E+01 -.279E+01 -.622E-03 0.126E-03 -.269E-03
-.680E+02 -.689E+01 -.522E+02 0.738E+02 0.622E+01 0.538E+02 -.576E+01 0.653E+00 -.156E+01 -.391E-03 0.664E-03 -.412E-04
0.643E+01 -.261E+02 -.574E+02 -.813E+01 0.277E+02 0.626E+02 0.171E+01 -.165E+01 -.516E+01 -.155E-03 0.696E-04 -.538E-03
0.733E+02 0.117E+02 -.562E-03 -.790E+02 -.125E+02 0.112E+01 0.573E+01 0.802E+00 -.112E+01 -.344E-04 0.537E-03 -.371E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.704E+02 -.152E+01 -.248E+01 0.515E+01 -.140E-03 0.101E-03 0.380E-03
-.411E+02 -.185E+02 0.138E+02 0.469E+02 0.196E+02 -.147E+02 -.577E+01 -.111E+01 0.981E+00 -.134E-03 0.738E-04 0.351E-03
-.407E+02 0.218E+02 0.635E+02 0.430E+02 -.231E+02 -.687E+02 -.232E+01 0.137E+01 0.524E+01 -.166E-03 -.163E-04 -.131E-04
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.241E+01 -.139E+01 -.521E+01 0.237E-03 -.486E-03 0.215E-03
0.229E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.468E-01 0.505E+01 0.301E+01 0.285E-03 -.395E-03 -.330E-03
0.381E+02 0.217E+02 0.614E+02 -.417E+02 -.223E+02 -.661E+02 0.353E+01 0.637E+00 0.464E+01 0.647E-03 -.806E-03 -.373E-04
-.304E-01 -.464E+02 -.372E+02 -.847E-01 0.514E+02 0.402E+02 0.116E+00 -.507E+01 -.295E+01 0.213E-03 -.519E-04 0.324E-03
-.276E+02 -.340E+02 -.469E+02 0.310E+02 0.345E+02 0.517E+02 -.334E+01 -.494E+00 -.478E+01 -.274E-03 0.699E-03 -.189E-03
0.378E+02 -.162E+02 -.447E+02 -.399E+02 0.176E+02 0.501E+02 0.208E+01 -.136E+01 -.534E+01 -.578E-03 -.203E-04 0.746E-04
0.439E+02 -.294E+02 -.180E+02 -.488E+02 0.325E+02 0.184E+02 0.484E+01 -.309E+01 -.434E+00 -.383E-03 0.164E-04 0.430E-03
-.143E+02 0.261E+02 0.249E+02 0.165E+02 -.277E+02 -.300E+02 -.222E+01 0.152E+01 0.507E+01 0.196E-03 -.190E-03 -.948E-04
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.495E+01 0.293E+01 0.469E+00 0.189E-03 -.133E-03 -.309E-03
0.562E+02 0.239E+01 0.318E+02 -.618E+02 -.425E+01 -.361E+02 0.559E+01 0.185E+01 0.432E+01 -.405E-03 0.271E-03 -.486E-03
0.932E+01 -.180E+02 0.176E+02 -.122E+02 0.198E+02 -.225E+02 0.291E+01 -.182E+01 0.486E+01 0.281E-04 0.249E-04 -.301E-03
-----------------------------------------------------------------------------------------------
0.827E+01 0.498E+01 0.605E+02 0.106E-11 0.252E-12 0.515E-12 -.832E+01 -.500E+01 -.604E+02 0.237E-01 -.202E-01 -.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60315 6.02024 11.88442 -0.000605 -0.045853 0.023771
0.29829 6.71962 12.48420 0.004683 0.004378 0.009304
0.38347 7.99526 11.90722 -0.001133 0.001053 0.001450
12.77350 8.11021 10.87489 0.030101 0.003795 0.025596
1.30586 8.93933 12.34514 0.009145 -0.007008 0.017710
2.11971 8.52372 13.39364 -0.009737 0.002149 -0.001263
2.04699 7.20605 0.48258 0.002397 0.005055 0.006623
1.14041 6.25263 0.03325 -0.013195 0.004427 -0.007493
2.89855 7.17534 1.70070 -0.012361 -0.000013 -0.004436
3.01384 9.32053 0.76581 0.011976 0.055377 -0.003280
3.65938 9.07470 3.13355 -0.006364 0.009162 0.021285
4.59337 10.09964 3.27584 0.001800 0.000298 -0.010722
4.67740 10.81322 4.47295 0.001261 0.013838 0.016567
3.82217 10.48326 5.52271 -0.000324 -0.000900 -0.019903
2.89339 9.44221 5.38900 0.005171 0.017145 0.006073
2.81275 8.73969 4.19993 -0.002091 0.003182 -0.005375
4.46507 12.28885 7.04504 0.007879 0.026162 0.001631
5.85299 12.39359 7.07939 0.022830 0.001757 -0.004356
6.43512 0.05190 7.62209 0.017511 -0.000695 0.004051
5.62706 1.06032 8.15096 -0.014143 -0.025010 -0.010984
4.23430 0.96145 8.07318 -0.007817 0.011833 0.008647
3.65937 13.31078 7.53517 -0.007493 0.011267 0.000074
7.18284 2.08654 9.84900 0.012256 -0.012500 0.014678
7.30001 3.45672 10.42292 0.004708 0.003189 0.004508
6.33821 4.27000 9.81567 -0.002606 0.003991 -0.007406
5.65244 3.47209 8.77435 -0.004725 0.024278 0.006187
6.13260 5.60060 10.17225 0.008974 -0.012371 -0.003927
7.00683 6.08496 11.13811 0.002478 -0.001611 -0.002883
7.98820 5.27892 11.72108 0.013726 0.003339 0.007608
8.15934 3.93480 11.40737 -0.005832 0.008292 -0.002046
8.84143 6.13331 12.57726 -0.002444 -0.007051 -0.010661
7.19819 7.47850 11.62676 0.007631 0.000921 -0.005537
9.26143 8.59221 12.57593 0.002559 0.001244 -0.004658
10.26557 8.50000 0.07915 -0.004438 -0.003047 -0.004179
11.25538 9.47394 0.10975 0.002675 0.004427 0.002775
11.22511 10.56410 12.67366 -0.005216 -0.011450 0.009507
10.18941 10.66737 11.74496 0.004291 0.000611 -0.000637
9.20946 9.68112 11.69041 0.000613 -0.004925 -0.008906
12.58049 11.97388 0.45596 -0.001937 -0.007190 0.000713
0.44929 12.10678 0.83197 -0.006953 -0.003372 -0.007118
0.76796 12.50752 2.13560 0.012445 -0.002853 0.001445
13.20925 12.80941 3.02837 -0.011635 -0.006568 -0.007602
11.87551 12.78204 2.59754 -0.008338 0.000945 0.007615
11.55595 12.35088 1.32625 -0.006717 -0.002750 -0.007169
12.55745 12.33353 5.32464 -0.023503 -0.029470 0.001697
12.61135 13.04926 6.60545 -0.008080 0.005965 0.014841
0.19444 0.49848 6.50517 -0.001738 0.005241 -0.004111
0.67666 0.54921 5.07883 -0.015298 -0.007976 0.035808
0.61262 1.19156 7.63904 -0.004431 0.003144 0.008134
13.31489 0.99021 8.79000 0.006234 -0.011275 -0.005002
12.15191 0.22469 8.76698 -0.005423 0.007452 0.009947
11.78741 12.91085 7.71209 0.003813 -0.000683 -0.022384
11.45682 0.33284 10.06330 0.016444 0.010432 -0.018189
0.04680 1.51649 10.20590 -0.017390 0.022526 0.000283
11.92430 1.50343 12.22183 -0.010185 -0.004079 -0.001521
10.57496 1.51861 12.62129 -0.001020 -0.007063 -0.011750
10.21020 1.93217 0.41959 -0.013809 0.002108 0.004892
11.18123 2.39881 1.30695 0.002365 0.000653 -0.003221
12.52638 2.36451 0.93085 -0.009951 0.004074 0.013630
12.89883 1.92575 13.14586 0.004264 -0.004042 -0.000405
9.78762 3.39263 3.07170 -0.012225 0.005393 -0.000753
8.83703 4.03661 2.27211 0.008569 -0.005216 -0.004697
7.77145 4.72018 2.86472 -0.017057 0.014167 0.003851
7.64368 4.76624 4.25182 0.004888 -0.004566 0.007878
8.58970 4.10429 5.04877 -0.010991 0.012480 -0.002568
9.64974 3.41774 4.46832 0.006079 -0.001880 -0.002047
5.40884 5.39410 5.42228 -0.005660 -0.012504 -0.004302
5.13489 6.53551 6.37276 -0.000164 -0.002173 -0.005635
6.24544 7.38795 6.36332 0.002440 -0.008675 -0.009925
7.18839 6.89833 5.33266 -0.027332 -0.009378 0.018156
6.39205 8.46781 7.23159 -0.014175 0.007245 0.014875
5.32313 8.67832 8.09217 0.002347 0.010458 -0.000710
4.16773 7.89556 8.05161 -0.003193 0.006818 0.003840
4.04238 6.79214 7.20331 0.004258 -0.008935 -0.010982
3.16575 8.52225 8.96307 0.017097 -0.002016 -0.013139
5.12571 9.77846 9.06893 0.007567 0.002652 -0.005868
3.06498 10.81360 10.04165 -0.007494 -0.001988 -0.005086
1.70084 10.96969 9.77240 -0.012001 -0.004282 -0.008113
1.03027 12.13716 10.12718 -0.001823 -0.002290 -0.004895
1.73282 13.21651 10.66950 0.012415 -0.004835 0.000945
3.06315 13.01917 11.05535 -0.006833 -0.001548 -0.007754
3.72179 11.82289 10.76828 0.003853 -0.002150 -0.002421
1.49260 3.66998 10.06590 0.001778 -0.001852 -0.000397
0.09304 3.09074 10.21657 -0.003080 0.004070 0.026939
12.56780 3.61609 9.23052 0.010830 -0.011385 0.001712
12.96752 4.32646 8.15125 -0.008201 -0.001623 -0.006564
0.90561 4.55235 7.87262 0.002924 -0.010041 0.009335
1.86149 4.21019 8.76662 -0.012736 -0.003768 -0.007113
11.07861 5.88722 7.94619 0.019606 0.017261 -0.049204
10.87227 7.01345 7.03243 0.008179 -0.014789 -0.004503
11.51575 6.72838 5.81904 -0.005815 0.006577 -0.001126
12.30128 5.48418 6.00403 0.012053 -0.023723 0.001126
11.39106 7.55343 4.70466 0.012761 -0.017450 -0.001894
10.63401 8.69897 4.92270 0.002186 0.001162 0.006006
10.11355 9.03102 6.17563 0.013919 -0.015622 0.001490
10.19040 8.19524 7.27655 -0.006762 0.016462 0.003127
9.33800 10.27748 6.05318 -0.027858 0.038604 0.030819
10.09953 9.68124 3.94565 0.010322 -0.008147 0.032802
8.61775 11.70826 4.17472 -0.000245 -0.009426 -0.003630
7.82230 11.59422 3.03130 -0.003965 0.012388 0.001713
7.02590 12.66364 2.62299 0.006525 -0.001937 0.005328
7.03004 0.37793 3.33886 -0.009727 0.017022 0.002099
7.86950 0.50447 4.45002 0.010692 -0.002618 0.003678
8.66496 12.91639 4.88095 0.000294 0.014044 0.002482
5.58252 1.73446 1.94753 -0.001809 0.006801 0.006897
4.39454 2.46212 2.05343 -0.011438 0.008650 -0.003501
3.75203 2.87131 0.88821 -0.004774 0.004976 0.005137
4.27645 2.58356 13.10351 -0.005065 -0.000024 -0.011357
5.46077 1.85161 13.02265 0.001021 -0.002311 0.008197
6.13418 1.41675 0.70477 -0.011820 0.006652 -0.013069
12.06253 6.91324 10.96906 0.009816 0.009448 0.003188
3.39638 8.49577 1.86031 -0.012500 -0.009436 -0.015316
6.18692 2.17206 8.83970 0.007543 -0.001436 0.011693
8.40179 7.47075 12.37832 0.011169 -0.014781 -0.001837
13.38888 13.02847 4.42720 0.013227 0.013431 0.006749
12.28163 1.07878 10.90652 -0.004320 -0.009976 -0.001445
6.72025 5.64615 4.91207 0.001532 0.003127 0.005364
3.76761 9.68884 9.50283 0.013634 -0.001101 -0.009440
12.04495 5.05209 7.34918 0.013154 -0.007996 -0.020886
9.31256 10.59114 4.69130 -0.006935 0.014810 0.007187
3.78349 11.11520 6.74157 -0.008957 -0.002915 -0.004095
12.17860 4.89704 12.12815 0.028647 0.053337 -0.010469
12.52996 9.01674 10.09070 -0.002370 -0.021061 0.007927
3.10054 6.24285 2.46347 0.000458 0.029924 0.007684
3.32069 10.49486 0.62607 -0.017865 -0.066852 0.005182
12.25428 11.50994 12.67083 0.004257 -0.000765 0.008932
7.76702 1.07195 10.18885 -0.021691 0.024586 -0.001764
4.79531 3.84852 7.98622 0.013506 -0.009493 0.012438
9.76141 5.77341 13.29441 -0.016307 -0.001421 -0.016374
6.48385 8.44820 11.42030 0.004328 -0.011223 -0.008615
10.93346 2.77552 2.62037 -0.001859 0.002391 -0.004026
11.94718 11.29980 5.08412 0.011536 0.025766 0.014305
1.50609 1.28525 4.57749 0.012249 -0.000150 -0.019310
10.34703 13.34193 10.34701 -0.012792 0.007003 0.004093
2.25308 3.74599 11.03764 -0.003287 -0.003714 -0.016526
1.23205 1.03424 10.84196 0.029023 -0.024971 0.010886
4.70899 4.44624 5.13183 0.000498 0.021011 0.007914
8.18339 7.45651 4.89233 0.018008 0.015292 -0.004907
2.02700 8.12283 9.17482 -0.024354 -0.009627 0.004078
5.93830 10.61741 9.41141 -0.002723 -0.009536 -0.011912
6.20129 1.44917 3.15053 0.004660 -0.000231 -0.002242
10.52698 5.68272 9.02522 -0.017026 -0.020004 0.059262
13.05256 4.92122 5.22688 -0.011305 0.004951 -0.002767
8.78163 10.89513 6.95880 0.013665 -0.020324 -0.018510
10.23888 9.69811 2.73805 -0.002125 0.014808 -0.044682
1.34708 9.94787 11.93877 -0.003960 -0.015001 0.006144
1.04474 5.26475 0.48492 0.008574 0.007371 0.008895
5.23091 10.37005 2.43676 -0.002610 -0.003777 -0.000878
5.38612 11.63405 4.56931 0.001562 -0.009243 -0.012090
2.21415 9.22438 6.21383 0.000768 0.007042 -0.001225
2.07205 7.94866 4.08352 -0.004050 0.005328 0.011851
6.49690 11.58844 6.73213 0.007971 0.010640 0.001504
7.51928 0.10709 7.70802 -0.004593 -0.001329 0.008385
3.60915 1.74279 8.49893 -0.006054 -0.000752 0.004557
2.58139 13.16925 7.52844 0.008271 0.006459 0.001889
5.36903 6.21912 9.70345 0.001739 0.001024 -0.005941
8.93906 3.32799 11.86750 0.000744 -0.005850 0.003133
10.28883 7.69054 0.80127 -0.004382 0.008465 -0.013735
12.03133 9.43035 0.87316 -0.015168 -0.005598 -0.006445
10.14467 11.51703 11.06591 0.004255 -0.016014 0.007975
8.40629 9.77050 10.95937 0.014685 -0.002026 -0.003053
1.24641 11.84758 0.13529 0.006601 -0.001886 0.006506
1.81043 12.54193 2.45294 0.009449 -0.000660 0.002953
11.07744 13.07505 3.27887 -0.002657 0.004216 0.004329
10.51621 12.28057 1.00894 0.010726 0.002078 0.008603
1.47632 1.85373 7.60836 0.010466 0.003825 -0.008761
10.92402 12.24324 7.74216 0.006586 0.005539 0.010071
9.80822 1.14529 11.94492 -0.006890 -0.005131 0.000945
9.16225 1.89314 0.71577 -0.000705 -0.000151 -0.006056
13.28545 2.68450 1.64675 0.000159 -0.003626 -0.005299
0.48636 1.88876 12.89136 0.000238 -0.005749 0.000800
8.96771 4.07185 1.19382 -0.016118 0.002897 0.000253
7.05384 5.25306 2.23872 0.001022 0.000543 0.007230
8.50088 4.15301 6.13670 0.005801 -0.002744 -0.004442
10.39949 2.91415 5.08145 -0.010425 0.008487 -0.011214
7.26584 9.11841 7.24097 0.013057 0.005312 -0.004551
3.14738 6.17487 7.18490 -0.017824 -0.002261 0.001432
1.12482 10.17008 9.31503 -0.007098 -0.016004 -0.012708
13.43151 12.16067 9.96742 0.000909 -0.010128 -0.003394
3.59061 0.35115 11.53805 0.008781 -0.009375 0.000283
4.76138 11.70643 11.06139 0.008804 -0.013453 -0.004350
13.23025 3.39015 11.22667 0.018587 -0.023582 -0.020565
11.51042 3.44918 9.43260 0.012563 -0.001812 0.005263
1.17848 5.02955 6.93087 -0.005066 -0.005564 0.000980
2.91381 4.42603 8.58855 0.008435 -0.001190 -0.006308
11.82425 7.30194 3.73575 -0.011354 0.009929 0.003047
9.73937 8.44141 8.23826 0.004510 -0.007948 0.000331
7.80192 10.65595 2.47854 -0.003902 -0.013939 -0.008890
6.37068 12.54774 1.76163 -0.013187 0.007265 -0.007411
7.85393 1.44031 5.00374 0.001054 0.018993 0.009285
9.29583 13.01044 5.76206 0.009772 -0.005001 0.007485
4.00767 2.71051 3.04287 0.002552 0.003761 -0.001793
2.83239 3.45288 0.96593 -0.004800 0.009663 -0.003233
5.87895 1.57284 12.05561 -0.003056 -0.001033 -0.013773
7.07075 0.86644 0.62786 0.001878 0.001668 -0.002204
11.27922 6.65997 10.35900 -0.010127 -0.009074 -0.007818
3.75717 2.90773 12.20372 -0.004643 -0.004155 0.003141
-----------------------------------------------------------------------------------
total drift: -0.033699 -0.041032 0.032313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4878940793 eV
energy without entropy= -1428.5358207762 energy(sigma->0) = -1428.50386964
d Force = 0.1666555E-03[ 0.257E-04, 0.308E-03] d Energy = 0.1674688E-03-0.813E-06
d Force =-0.6132374E+00[-0.614E+00,-0.613E+00] d Ewald =-0.6132380E+00 0.546E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5089928E-03 (-0.8851972E-02)
number of electron 692.0000029 magnetization
augmentation part 29.5055861 magnetization
free energy = -0.142848840920E+04 energy without entropy= -0.142853632620E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1761800E-03 (-0.2202432E-03)
number of electron 692.0000029 magnetization
augmentation part 29.5052459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9538
0.9538
free energy = -0.142848858538E+04 energy without entropy= -0.142853659194E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.7858551E-05 (-0.6736411E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5052459 magnetization
free energy = -0.142848857752E+04 energy without entropy= -0.142853655782E+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 -57.1307 2 -55.2166 3 -55.2354 4 -57.1527 5 -55.0771
6 -55.2835 7 -55.3005 8 -55.1841 9 -57.2258 10 -57.2436
11 -55.3447 12 -54.4260 13 -54.3067 14 -55.8611 15 -54.3630
16 -54.4758 17 -55.6735 18 -54.2491 19 -54.3495 20 -55.3989
21 -54.4001 22 -54.2393 23 -57.4123 24 -55.5213 25 -55.5190
26 -57.4575 27 -55.4201 28 -55.5267 29 -55.4901 30 -55.3375
31 -57.3831 32 -57.4354 33 -55.3056 34 -54.1098 35 -54.0574
36 -55.4148 37 -53.8624 38 -54.1264 39 -55.5587 40 -54.1261
41 -54.2948 42 -55.2448 43 -54.2530 44 -54.1114 45 -57.2959
46 -55.3220 47 -55.4017 48 -57.2904 49 -55.2685 50 -55.4730
51 -55.2440 52 -55.1902 53 -56.9325 54 -57.4826 55 -55.3618
56 -54.1926 57 -54.2801 58 -55.6875 59 -54.1663 60 -54.2626
61 -55.9690 62 -54.3701 63 -54.5515 64 -55.3979 65 -54.6563
66 -54.5002 67 -57.2087 68 -55.3842 69 -55.3843 70 -57.2717
71 -55.2234 72 -55.3287 73 -55.3749 74 -55.3043 75 -57.3171
76 -57.1640 77 -55.3059 78 -54.1616 79 -54.2137 80 -55.7416
81 -54.1282 82 -54.1838 83 -56.4338 84 -55.0045 85 -55.0002
86 -56.0164 87 -55.1684 88 -54.6055 89 -57.8502 90 -55.5798
91 -55.5848 92 -57.6944 93 -55.3938 94 -55.4210 95 -55.4022
96 -55.3831 97 -57.3293 98 -57.2745 99 -55.4291 100 -54.5262
101 -54.4179 102 -55.8451 103 -54.2965 104 -54.5042 105 -55.4470
106 -53.7763 107 -53.8391 108 -53.6400 109 -53.9698 110 -54.0349
111 -70.2574 112 -70.5993 113 -70.8957 114 -70.8513 115 -70.6765
116 -70.5486 117 -70.5824 118 -70.6836 119 -71.1675 120 -70.7843
121 -77.2524 122 -75.8209 123 -75.7954 124 -75.9259 125 -75.9786
126 -76.8402 127 -76.0817 128 -76.1763 129 -76.1230 130 -76.1364
131 -77.2822 132 -76.0736 133 -75.9251 134 -75.5153 135 -75.7407
136 -77.1840 137 -75.8368 138 -76.0045 139 -76.0020 140 -75.8684
141 -77.1222 142 -76.6781 143 -76.4207 144 -76.0470 145 -75.9697
146 -37.9331 147 -38.0863 148 -37.6070 149 -37.6166 150 -37.7393
151 -37.7498 152 -37.4640 153 -37.4919 154 -37.7324 155 -37.6337
156 -38.3894 157 -38.1943 158 -37.2651 159 -37.3910 160 -36.9334
161 -37.2596 162 -37.3129 163 -37.4075 164 -37.5589 165 -37.4171
166 -38.2676 167 -38.0952 168 -37.2319 169 -37.7008 170 -37.3919
171 -37.4188 172 -37.6023 173 -37.7079 174 -38.0154 175 -37.8471
176 -38.1590 177 -38.2509 178 -37.2595 179 -37.6633 180 -37.3593
181 -37.1907 182 -37.8462 183 -38.0870 184 -38.1672 185 -37.7318
186 -38.3128 187 -38.3496 188 -37.6906 189 -37.7357 190 -37.5845
191 -37.8012 192 -36.8723 193 -37.0329 194 -37.3304 195 -37.5670
196 -39.8404 197 -36.8024
E-fermi : -0.3745 XC(G=0): -7.3712 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9719 2.00000
2 -22.6633 2.00000
3 -22.6356 2.00000
4 -22.6056 2.00000
5 -22.5872 2.00000
6 -22.5584 2.00000
7 -22.5507 2.00000
8 -22.5192 2.00000
9 -22.4416 2.00000
10 -22.4217 2.00000
11 -22.3791 2.00000
12 -22.3701 2.00000
13 -22.3337 2.00000
14 -22.2522 2.00000
15 -22.2017 2.00000
16 -22.0854 2.00000
17 -22.0638 2.00000
18 -21.9586 2.00000
19 -21.9107 2.00000
20 -21.8704 2.00000
21 -21.8659 2.00000
22 -21.8433 2.00000
23 -21.7788 2.00000
24 -21.7170 2.00000
25 -21.4751 2.00000
26 -20.2663 2.00000
27 -19.9232 2.00000
28 -19.8683 2.00000
29 -19.8557 2.00000
30 -19.7487 2.00000
31 -19.7101 2.00000
32 -19.7019 2.00000
33 -19.6688 2.00000
34 -19.6264 2.00000
35 -19.3613 2.00000
36 -18.1527 2.00000
37 -18.0713 2.00000
38 -17.9438 2.00000
39 -17.9084 2.00000
40 -17.7214 2.00000
41 -17.2682 2.00000
42 -17.1084 2.00000
43 -17.0914 2.00000
44 -16.9585 2.00000
45 -16.8787 2.00000
46 -16.8202 2.00000
47 -16.7460 2.00000
48 -16.6660 2.00000
49 -16.5660 2.00000
50 -16.3896 2.00000
51 -16.0032 2.00000
52 -15.9299 2.00000
53 -15.8373 2.00000
54 -15.7294 2.00000
55 -15.5975 2.00000
56 -15.3379 2.00000
57 -15.2644 2.00000
58 -15.2191 2.00000
59 -15.0429 2.00000
60 -14.9766 2.00000
61 -14.9605 2.00000
62 -14.7623 2.00000
63 -14.7327 2.00000
64 -14.7000 2.00000
65 -14.3997 2.00000
66 -14.3236 2.00000
67 -14.2659 2.00000
68 -14.1972 2.00000
69 -14.1753 2.00000
70 -14.1513 2.00000
71 -14.0614 2.00000
72 -14.0045 2.00000
73 -13.9614 2.00000
74 -13.9493 2.00000
75 -13.9023 2.00000
76 -13.8418 2.00000
77 -13.6940 2.00000
78 -13.6304 2.00000
79 -13.4719 2.00000
80 -13.3641 2.00000
81 -13.0201 2.00000
82 -12.8981 2.00000
83 -12.8724 2.00000
84 -12.7532 2.00000
85 -12.6388 2.00000
86 -12.5364 2.00000
87 -12.5215 2.00000
88 -12.4808 2.00000
89 -12.4263 2.00000
90 -12.2650 2.00000
91 -12.1558 2.00000
92 -11.9875 2.00000
93 -11.9362 2.00000
94 -11.7166 2.00000
95 -11.6756 2.00000
96 -11.5969 2.00000
97 -11.4451 2.00000
98 -11.4294 2.00000
99 -11.3033 2.00000
100 -11.1809 2.00000
101 -11.1443 2.00000
102 -11.0495 2.00000
103 -11.0208 2.00000
104 -10.9738 2.00000
105 -10.9526 2.00000
106 -10.8742 2.00000
107 -10.8125 2.00000
108 -10.6672 2.00000
109 -10.6260 2.00000
110 -10.5504 2.00000
111 -10.5273 2.00000
112 -10.5041 2.00000
113 -10.3984 2.00000
114 -10.3523 2.00000
115 -10.3133 2.00000
116 -10.2501 2.00000
117 -10.2447 2.00000
118 -10.1770 2.00000
119 -10.1630 2.00000
120 -10.0769 2.00000
121 -10.0355 2.00000
122 -9.9808 2.00000
123 -9.8976 2.00000
124 -9.7780 2.00000
125 -9.6884 2.00000
126 -9.5527 2.00000
127 -9.4515 2.00000
128 -9.3986 2.00000
129 -9.3087 2.00000
130 -9.1955 2.00000
131 -9.1548 2.00000
132 -9.0942 2.00000
133 -9.0787 2.00000
134 -9.0221 2.00000
135 -8.9259 2.00000
136 -8.8391 2.00000
137 -8.7931 2.00000
138 -8.7790 2.00000
139 -8.7604 2.00000
140 -8.6843 2.00000
141 -8.6725 2.00000
142 -8.4435 2.00000
143 -8.3809 2.00000
144 -8.3273 2.00000
145 -8.2610 2.00000
146 -8.1214 2.00000
147 -8.0838 2.00000
148 -8.0532 2.00000
149 -7.9947 2.00000
150 -7.8805 2.00000
151 -7.8407 2.00000
152 -7.8203 2.00000
153 -7.7709 2.00000
154 -7.7568 2.00000
155 -7.6874 2.00000
156 -7.6450 2.00000
157 -7.5995 2.00000
158 -7.5492 2.00000
159 -7.5057 2.00000
160 -7.3996 2.00000
161 -7.3692 2.00000
162 -7.3202 2.00000
163 -7.2771 2.00000
164 -7.1926 2.00000
165 -7.1741 2.00000
166 -7.1378 2.00000
167 -7.1165 2.00000
168 -7.1007 2.00000
169 -7.0933 2.00000
170 -7.0794 2.00000
171 -7.0292 2.00000
172 -7.0076 2.00000
173 -6.9984 2.00000
174 -6.9751 2.00000
175 -6.9390 2.00000
176 -6.9120 2.00000
177 -6.8863 2.00000
178 -6.8650 2.00000
179 -6.8292 2.00000
180 -6.7966 2.00000
181 -6.7881 2.00000
182 -6.7719 2.00000
183 -6.7222 2.00000
184 -6.7159 2.00000
185 -6.6674 2.00000
186 -6.6638 2.00000
187 -6.6373 2.00000
188 -6.6162 2.00000
189 -6.5663 2.00000
190 -6.5492 2.00000
191 -6.5017 2.00000
192 -6.4555 2.00000
193 -6.4344 2.00000
194 -6.4181 2.00000
195 -6.3751 2.00000
196 -6.3575 2.00000
197 -6.3529 2.00000
198 -6.3330 2.00000
199 -6.3138 2.00000
200 -6.2677 2.00000
201 -6.2488 2.00000
202 -6.2034 2.00000
203 -6.1715 2.00000
204 -6.1574 2.00000
205 -6.1230 2.00000
206 -6.1024 2.00000
207 -6.0846 2.00000
208 -6.0744 2.00000
209 -6.0279 2.00000
210 -6.0005 2.00000
211 -5.9809 2.00000
212 -5.9707 2.00000
213 -5.9265 2.00000
214 -5.9184 2.00000
215 -5.8917 2.00000
216 -5.8839 2.00000
217 -5.8676 2.00000
218 -5.8441 2.00000
219 -5.8256 2.00000
220 -5.8016 2.00000
221 -5.7761 2.00000
222 -5.7476 2.00000
223 -5.7287 2.00000
224 -5.6870 2.00000
225 -5.6692 2.00000
226 -5.6587 2.00000
227 -5.6147 2.00000
228 -5.5929 2.00000
229 -5.5516 2.00000
230 -5.5269 2.00000
231 -5.5072 2.00000
232 -5.4947 2.00000
233 -5.4935 2.00000
234 -5.4368 2.00000
235 -5.4260 2.00000
236 -5.3768 2.00000
237 -5.3545 2.00000
238 -5.3320 2.00000
239 -5.3020 2.00000
240 -5.2827 2.00000
241 -5.2600 2.00000
242 -5.2291 2.00000
243 -5.2154 2.00000
244 -5.1860 2.00000
245 -5.1646 2.00000
246 -5.1531 2.00000
247 -5.0948 2.00000
248 -5.0807 2.00000
249 -5.0683 2.00000
250 -5.0573 2.00000
251 -5.0310 2.00000
252 -4.9875 2.00000
253 -4.9547 2.00000
254 -4.9399 2.00000
255 -4.9112 2.00000
256 -4.8928 2.00000
257 -4.8276 2.00000
258 -4.8178 2.00000
259 -4.7915 2.00000
260 -4.7587 2.00000
261 -4.7475 2.00000
262 -4.7089 2.00000
263 -4.6684 2.00000
264 -4.6179 2.00000
265 -4.6041 2.00000
266 -4.5362 2.00000
267 -4.4630 2.00000
268 -4.3735 2.00000
269 -4.3243 2.00000
270 -4.2908 2.00000
271 -4.2662 2.00000
272 -4.1245 2.00000
273 -4.1204 2.00000
274 -4.0872 2.00000
275 -4.0581 2.00000
276 -3.9698 2.00000
277 -3.9656 2.00000
278 -3.8420 2.00000
279 -3.7893 2.00000
280 -3.6841 2.00000
281 -3.5769 2.00000
282 -3.5363 2.00000
283 -3.4312 2.00000
284 -3.4154 2.00000
285 -3.4009 2.00000
286 -3.3861 2.00000
287 -3.2522 2.00000
288 -3.1114 2.00000
289 -3.0423 2.00000
290 -2.9647 2.00000
291 -2.9130 2.00000
292 -2.8805 2.00000
293 -2.8471 2.00000
294 -2.8446 2.00000
295 -2.8260 2.00000
296 -2.7892 2.00000
297 -2.7597 2.00000
298 -2.7298 2.00000
299 -2.7193 2.00000
300 -2.6573 2.00000
301 -2.6097 2.00000
302 -2.6046 2.00000
303 -2.5774 2.00000
304 -2.5373 2.00000
305 -2.4912 2.00000
306 -2.4701 2.00000
307 -2.4508 2.00000
308 -2.3685 2.00000
309 -2.3553 2.00000
310 -2.3490 2.00000
311 -2.3317 2.00000
312 -2.2999 2.00000
313 -2.2756 2.00000
314 -2.2678 2.00000
315 -2.2118 2.00000
316 -2.1973 2.00000
317 -2.1676 2.00000
318 -2.0520 2.00000
319 -1.9668 2.00000
320 -1.9178 2.00000
321 -1.8747 2.00000
322 -1.8402 2.00000
323 -1.8283 2.00000
324 -1.7940 2.00000
325 -1.7826 2.00000
326 -1.7690 2.00000
327 -1.7533 2.00000
328 -1.7220 2.00000
329 -1.6619 2.00000
330 -1.6237 2.00000
331 -1.6175 2.00000
332 -1.5380 2.00000
333 -1.5255 2.00000
334 -1.4812 2.00000
335 -1.4761 2.00000
336 -1.4475 2.00000
337 -1.4281 2.00000
338 -1.3892 2.00000
339 -1.3775 2.00000
340 -1.2945 2.00000
341 -1.1855 2.00000
342 -0.8819 2.00196
343 -0.7067 2.04054
344 -0.6289 2.07027
345 -0.5318 1.97311
346 -0.5129 1.91412
347 0.5093 -0.00000
348 0.6151 -0.00000
349 0.8117 -0.00000
350 0.8708 -0.00000
351 1.0490 -0.00000
352 1.1783 -0.00000
353 1.6296 -0.00000
354 1.6431 -0.00000
355 1.7930 -0.00000
356 1.8173 -0.00000
357 1.8689 -0.00000
358 1.9355 -0.00000
359 1.9501 -0.00000
360 2.1379 -0.00000
361 2.1998 -0.00000
362 2.7062 -0.00000
363 2.9441 -0.00000
364 3.0380 -0.00000
365 3.0498 -0.00000
366 3.1004 -0.00000
367 3.1913 -0.00000
368 3.2124 -0.00000
369 3.2495 -0.00000
370 3.3312 -0.00000
371 3.3456 -0.00000
372 3.3820 -0.00000
373 3.4097 -0.00000
374 3.4976 -0.00000
375 3.5685 -0.00000
376 3.5732 -0.00000
377 3.6126 -0.00000
378 3.6368 -0.00000
379 3.7137 -0.00000
380 3.8031 -0.00000
381 3.8404 -0.00000
382 4.0184 -0.00000
383 4.1012 -0.00000
384 4.2000 -0.00000
385 4.4288 -0.00000
386 4.5929 -0.00000
387 4.6214 -0.00000
388 4.6523 -0.00000
389 4.6757 -0.00000
390 4.6938 -0.00000
391 4.7489 -0.00000
392 4.7791 -0.00000
393 4.8202 -0.00000
394 4.8473 -0.00000
395 4.8927 -0.00000
396 4.9654 0.00000
397 4.9825 0.00000
398 5.0087 0.00000
399 5.0289 0.00000
400 5.0547 0.00000
401 5.0726 0.00000
402 5.1212 0.00000
403 5.1323 0.00000
404 5.1634 0.00000
405 5.2465 0.00000
406 5.2765 0.00000
407 5.4037 0.00000
408 5.4517 0.00000
409 5.5000 0.00000
410 5.5628 0.00000
411 5.6376 0.00000
412 5.6999 0.00000
413 5.7375 0.00000
414 5.8320 0.00000
415 5.9065 0.00000
416 5.9795 0.00000
417 6.0185 0.00000
418 6.1161 0.00000
419 6.1833 0.00000
420 6.2063 0.00000
421 6.2501 0.00000
422 6.3069 0.00000
423 6.3573 0.00000
424 6.3913 0.00000
425 6.4032 0.00000
426 6.4624 0.00000
427 6.5459 0.00000
428 6.5938 0.00000
429 6.6280 0.00000
430 6.7032 0.00000
431 6.7307 0.00000
432 6.7476 0.00000
433 6.7643 0.00000
434 6.8130 0.00000
435 6.8233 0.00000
436 6.8801 0.00000
437 6.9169 0.00000
438 6.9478 0.00000
439 6.9696 0.00000
440 7.0185 0.00000
441 7.0342 0.00000
442 7.0618 0.00000
443 7.1105 0.00000
444 7.1632 0.00000
445 7.1714 0.00000
446 7.2048 0.00000
447 7.2271 0.00000
448 7.2557 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.579 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.115 -4.352 -0.450 -0.031 -0.315 -0.105 -0.003 -0.070
-4.352 2.230 0.284 0.052 0.241 0.067 0.003 0.046
-0.450 0.284 1.885 -0.199 0.247 0.204 -0.039 0.035
-0.031 0.052 -0.199 1.397 0.208 -0.039 0.118 0.027
-0.315 0.241 0.247 0.208 1.527 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3820.17199 76.15129 -2990.60180 -214.38488 2268.01124 1113.12914
Hartree 5989.94403 9647.03526 6509.24749 -329.84903 1151.13940 203.80099
E(xc) -2772.46194 -2774.33852 -2772.10903 0.96835 5.87396 4.87883
Local -10804.53888-18450.12427-12211.92846 570.37370 -3346.39478 -1237.63603
n-local -1259.97628 -1258.65440 -1257.75114 -8.01289 0.17574 -5.20248
augment 137.07622 139.35289 140.83433 -0.36518 2.26406 0.25917
Kinetic 11610.11705 11703.68986 11661.98376 -17.65115 -84.54070 -74.80460
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7127048 -16.5888100 -20.0257630 1.0789238 -3.4710840 4.4250213
in kB -12.9206758 -10.8731216 -13.1258696 0.7071797 -2.2751191 2.9003765
external PRESSURE = -12.3065556 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.135E+02 -.765E+02 0.527E+02 0.146E+02 0.788E+02 -.355E+01 -.114E+01 -.227E+01 -.159E-02 -.121E-02 -.905E-03
-.558E+02 0.704E+02 -.959E+02 0.563E+02 -.710E+02 0.965E+02 -.524E+00 0.651E+00 -.577E+00 -.596E-04 -.296E-02 -.936E-03
-.514E+02 -.252E+02 -.191E+02 0.520E+02 0.263E+02 0.189E+02 -.599E+00 -.106E+01 0.215E+00 -.561E-03 -.246E-03 -.179E-02
-.290E+02 -.325E+01 -.390E+01 0.326E+02 0.410E+01 0.655E+01 -.355E+01 -.849E+00 -.263E+01 0.304E-03 0.123E-02 -.485E-04
-.540E+02 -.755E+02 -.556E+01 0.541E+02 0.789E+02 0.390E+01 -.160E+00 -.340E+01 0.167E+01 0.201E-02 0.290E-02 -.555E-03
-.591E+02 -.782E+01 0.178E+01 0.586E+02 0.830E+01 -.293E+01 0.531E+00 -.471E+00 0.114E+01 0.115E-02 0.520E-03 -.145E-02
-.396E+02 0.109E+03 -.436E+02 0.391E+02 -.110E+03 0.433E+02 0.448E+00 0.108E+01 0.265E+00 0.118E-02 -.138E-02 -.153E-02
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.151E+03 0.126E+03 0.249E+00 0.293E+01 -.118E+01 0.426E-03 -.346E-02 -.102E-02
-.934E+01 0.689E+02 0.266E+02 0.681E+01 -.696E+02 -.301E+02 0.251E+01 0.788E+00 0.347E+01 0.164E-02 -.296E-02 -.227E-02
-.441E+02 0.232E+02 0.218E+02 0.412E+02 -.251E+02 -.247E+02 0.288E+01 0.196E+01 0.287E+01 0.240E-02 0.149E-02 0.195E-03
-.331E+02 0.230E+02 0.868E+01 0.344E+02 -.205E+02 -.314E+01 -.131E+01 -.252E+01 -.553E+01 0.133E-02 0.569E-03 0.158E-03
-.968E+02 -.435E+02 0.117E+03 0.983E+02 0.441E+02 -.118E+03 -.152E+01 -.687E+00 0.129E+01 0.148E-02 0.135E-02 -.696E-03
-.606E+02 -.901E+02 0.921E+02 0.626E+02 0.915E+02 -.927E+02 -.195E+01 -.145E+01 0.616E+00 0.155E-02 0.123E-02 0.199E-02
0.363E+02 -.357E+01 0.101E+03 -.364E+02 0.315E+00 -.108E+03 0.103E+00 0.325E+01 0.673E+01 0.350E-02 0.633E-03 0.667E-03
0.147E+03 0.605E+02 -.501E+01 -.148E+03 -.611E+02 0.606E+01 0.135E+01 0.621E+00 -.106E+01 0.940E-03 -.157E-02 0.271E-03
0.129E+03 0.996E+02 0.473E+01 -.130E+03 -.100E+03 -.471E+01 0.146E+01 0.899E+00 -.109E-01 0.231E-03 -.616E-03 0.635E-03
-.130E+02 -.720E+02 0.712E+02 0.166E+02 0.786E+02 -.695E+02 -.362E+01 -.654E+01 -.172E+01 0.110E-02 -.299E-02 0.110E-02
-.103E+03 0.934E+01 0.626E+02 0.105E+03 -.109E+02 -.629E+02 -.195E+01 0.160E+01 0.269E+00 0.760E-03 -.223E-02 -.632E-03
-.140E+03 -.171E+02 0.233E+02 0.142E+03 0.167E+02 -.237E+02 -.223E+01 0.409E+00 0.326E+00 0.309E-03 -.692E-03 -.276E-02
-.264E+02 -.281E+01 0.364E+02 0.239E+02 -.255E+01 -.396E+02 0.251E+01 0.534E+01 0.314E+01 -.880E-03 -.469E-04 -.231E-02
0.622E+02 -.838E+02 0.129E+02 -.636E+02 0.846E+02 -.121E+02 0.142E+01 -.814E+00 -.723E+00 -.531E-03 0.626E-03 -.153E-02
0.915E+02 -.601E+02 0.640E+02 -.935E+02 0.601E+02 -.641E+02 0.200E+01 -.500E-01 0.510E-01 -.807E-03 0.295E-03 0.910E-03
-.337E+02 -.167E+02 -.255E+02 0.346E+02 0.202E+02 0.279E+02 -.909E+00 -.354E+01 -.233E+01 -.262E-03 -.158E-02 -.176E-02
-.428E+02 0.292E+02 -.465E+02 0.438E+02 -.291E+02 0.474E+02 -.956E+00 -.360E-01 -.914E+00 -.145E-02 0.475E-03 0.821E-03
0.351E+02 -.467E+02 -.110E+02 -.356E+02 0.478E+02 0.114E+02 0.475E+00 -.109E+01 -.346E+00 -.107E-02 -.571E-03 0.157E-02
-.295E+02 -.305E+02 -.228E+02 0.310E+02 0.334E+02 0.258E+02 -.156E+01 -.295E+01 -.297E+01 -.158E-02 -.220E-02 -.237E-02
0.106E+03 -.641E+02 -.302E+01 -.108E+03 0.659E+02 0.174E+01 0.231E+01 -.179E+01 0.127E+01 -.247E-02 0.555E-03 0.175E-02
0.984E+02 -.193E+02 -.289E+02 -.993E+02 0.193E+02 0.282E+02 0.894E+00 0.167E-02 0.761E+00 -.250E-02 0.109E-02 0.178E-02
0.289E+02 0.527E+02 -.660E+02 -.285E+02 -.539E+02 0.658E+02 -.394E+00 0.125E+01 0.125E+00 -.121E-02 -.738E-03 0.199E-02
-.468E+02 0.830E+02 -.773E+02 0.493E+02 -.851E+02 0.790E+02 -.247E+01 0.215E+01 -.168E+01 -.373E-03 -.208E-03 0.134E-02
0.832E+02 0.261E+02 -.410E+02 -.853E+02 -.291E+02 0.385E+02 0.204E+01 0.298E+01 0.248E+01 -.165E-03 0.124E-02 0.332E-02
0.646E+02 0.185E+02 -.500E+02 -.658E+02 -.223E+02 0.483E+02 0.126E+01 0.372E+01 0.174E+01 -.130E-02 0.222E-02 0.259E-02
0.789E+02 -.551E+02 -.595E+02 -.747E+02 0.606E+02 0.604E+02 -.418E+01 -.549E+01 -.883E+00 -.329E-02 0.190E-02 0.906E-03
0.265E+02 0.604E+02 -.142E+03 -.261E+02 -.617E+02 0.145E+03 -.412E+00 0.134E+01 -.252E+01 0.859E-04 0.194E-03 0.282E-02
-.402E+02 0.552E+02 -.125E+03 0.412E+02 -.557E+02 0.127E+03 -.106E+01 0.468E+00 -.147E+01 0.860E-03 -.666E-03 0.217E-02
0.707E+02 0.128E+02 -.336E+01 -.761E+02 -.175E+02 0.310E+01 0.539E+01 0.470E+01 0.255E+00 0.468E-03 0.113E-02 0.653E-03
0.116E+03 -.856E+02 0.767E+02 -.117E+03 0.882E+02 -.789E+02 0.636E+00 -.263E+01 0.218E+01 -.205E-02 0.227E-02 0.899E-04
0.135E+03 -.799E+02 0.648E+02 -.136E+03 0.809E+02 -.668E+02 0.107E+01 -.970E+00 0.206E+01 -.430E-02 0.959E-03 0.218E-02
-.422E+02 -.757E+01 -.550E+02 0.439E+02 0.980E+01 0.614E+02 -.169E+01 -.223E+01 -.639E+01 0.115E-02 0.157E-02 -.445E-04
-.163E+03 0.381E+01 0.238E+01 0.165E+03 -.447E+01 -.353E+01 -.203E+01 0.644E+00 0.114E+01 0.669E-03 0.224E-02 -.699E-03
-.189E+03 -.173E+02 -.243E+02 0.191E+03 0.170E+02 0.245E+02 -.217E+01 0.381E+00 -.127E+00 -.469E-03 0.123E-02 -.140E-02
-.771E+02 -.293E+02 0.195E+02 0.764E+02 0.283E+02 -.260E+02 0.693E+00 0.100E+01 0.650E+01 -.141E-02 -.226E-03 -.720E-03
0.798E+02 -.498E+02 -.397E+02 -.812E+02 0.503E+02 0.403E+02 0.140E+01 -.499E+00 -.652E+00 -.154E-02 -.218E-03 0.504E-03
0.129E+03 -.898E+01 -.149E+02 -.131E+03 0.922E+01 0.146E+02 0.213E+01 -.241E+00 0.303E+00 -.460E-03 0.150E-02 0.203E-02
-.297E+02 -.869E+01 -.354E+02 0.295E+02 0.107E+02 0.393E+02 0.252E+00 -.200E+01 -.388E+01 -.422E-03 -.612E-03 -.183E-02
0.484E+02 0.298E+02 0.827E+01 -.492E+02 -.301E+02 -.726E+01 0.834E+00 0.291E+00 -.990E+00 -.841E-03 -.579E-03 0.592E-04
-.517E+02 -.613E+02 0.583E+02 0.523E+02 0.622E+02 -.579E+02 -.635E+00 -.976E+00 -.462E+00 -.783E-03 -.663E-03 0.418E-03
-.400E+02 -.480E+02 0.125E+02 0.392E+02 0.487E+02 -.837E+01 0.757E+00 -.683E+00 -.407E+01 -.285E-04 0.161E-02 0.181E-02
-.101E+03 -.793E+02 0.990E+02 0.104E+03 0.811E+02 -.991E+02 -.242E+01 -.184E+01 0.126E+00 -.648E-04 0.270E-03 0.214E-02
-.191E+02 -.187E+02 0.924E+02 0.198E+02 0.186E+02 -.930E+02 -.765E+00 0.507E-01 0.616E+00 0.106E-02 0.457E-03 -.102E-02
0.114E+03 0.446E+02 0.798E+02 -.115E+03 -.453E+02 -.801E+02 0.904E+00 0.692E+00 0.313E+00 0.332E-03 -.132E-02 -.734E-03
0.138E+03 0.830E+02 0.266E+02 -.140E+03 -.852E+02 -.263E+02 0.257E+01 0.226E+01 -.274E+00 -.196E-02 -.106E-02 -.116E-02
0.738E+02 0.292E+02 0.631E+02 -.726E+02 -.304E+02 -.667E+02 -.122E+01 0.116E+01 0.359E+01 0.954E-04 -.251E-02 -.227E-02
-.179E+02 -.444E+02 0.135E+02 0.169E+02 0.478E+02 -.181E+02 0.101E+01 -.341E+01 0.452E+01 0.245E-02 0.393E-03 0.586E-03
0.373E+02 -.159E+02 -.692E+02 -.390E+02 0.176E+02 0.749E+02 0.168E+01 -.175E+01 -.572E+01 0.125E-02 0.261E-02 0.294E-03
0.161E+03 0.213E+02 0.446E+01 -.163E+03 -.221E+02 -.597E+01 0.242E+01 0.727E+00 0.150E+01 0.121E-02 0.163E-02 0.141E-02
0.157E+03 0.152E+02 -.282E+02 -.158E+03 -.158E+02 0.280E+02 0.152E+01 0.611E+00 0.238E+00 0.542E-03 -.654E-03 0.169E-02
-.155E+02 -.388E+02 -.262E+02 0.172E+02 0.370E+02 0.189E+02 -.174E+01 0.179E+01 0.727E+01 0.500E-03 -.388E-03 0.227E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.171E+01 -.712E+00 -.862E+00 0.151E-02 0.585E-03 0.369E-03
-.144E+03 -.393E+02 -.994E+02 0.147E+03 0.390E+02 0.997E+02 -.228E+01 0.275E+00 -.340E+00 0.142E-02 0.270E-02 0.472E-03
0.231E+01 -.261E+02 -.161E+02 -.831E+01 0.296E+02 0.185E+02 0.599E+01 -.347E+01 -.244E+01 0.214E-03 -.113E-02 -.610E-03
0.370E+02 -.375E+02 0.104E+03 -.375E+02 0.380E+02 -.106E+03 0.472E+00 -.540E+00 0.262E+01 0.569E-03 -.194E-02 0.837E-03
0.971E+02 -.623E+02 0.127E+03 -.979E+02 0.632E+02 -.128E+03 0.885E+00 -.928E+00 0.111E+01 -.481E-04 -.385E-02 0.899E-03
0.312E+02 0.402E+02 0.479E+02 -.275E+02 -.441E+02 -.510E+02 -.364E+01 0.388E+01 0.305E+01 -.780E-03 -.382E-02 0.605E-03
-.168E+02 0.501E+02 -.114E+03 0.167E+02 -.498E+02 0.115E+03 0.287E-01 -.201E+00 -.921E+00 -.175E-02 -.218E-02 -.502E-03
-.757E+02 0.535E+02 -.947E+02 0.767E+02 -.543E+02 0.958E+02 -.981E+00 0.794E+00 -.114E+01 -.452E-03 -.144E-02 0.483E-03
0.555E+02 -.194E+01 0.404E+02 -.571E+02 0.464E+01 -.376E+02 0.166E+01 -.269E+01 -.282E+01 0.253E-02 -.331E-02 -.225E-02
0.825E+02 0.513E+02 0.434E+02 -.836E+02 -.519E+02 -.430E+02 0.110E+01 0.561E+00 -.412E+00 0.677E-04 -.123E-02 -.362E-03
-.305E+02 -.226E+02 0.200E+02 0.306E+02 0.236E+02 -.194E+02 -.168E+00 -.953E+00 -.663E+00 0.124E-02 0.238E-03 -.253E-03
0.396E+02 -.967E+01 0.204E+02 -.421E+02 0.114E+02 -.173E+02 0.242E+01 -.175E+01 -.307E+01 0.138E-02 -.616E-03 -.125E-02
-.116E+03 -.441E+02 -.431E+01 0.119E+03 0.462E+02 0.424E+01 -.265E+01 -.210E+01 0.805E-01 0.175E-02 0.166E-02 0.182E-03
-.797E+02 0.187E+02 -.185E+02 0.808E+02 -.184E+02 0.182E+02 -.107E+01 -.255E+00 0.352E+00 0.153E-02 -.475E-03 0.343E-03
0.583E+02 0.921E+02 0.297E+00 -.588E+02 -.929E+02 -.103E+01 0.573E+00 0.760E+00 0.731E+00 0.235E-02 -.350E-03 0.105E-02
0.139E+03 0.960E+02 0.386E+02 -.141E+03 -.978E+02 -.388E+02 0.239E+01 0.175E+01 0.194E+00 0.877E-03 -.256E-02 -.264E-03
-.738E+01 0.750E+02 0.315E+01 0.984E+01 -.772E+02 -.584E+01 -.246E+01 0.225E+01 0.269E+01 0.103E-02 0.501E-03 0.106E-02
-.526E+02 0.450E+02 -.420E+02 0.538E+02 -.479E+02 0.391E+02 -.118E+01 0.289E+01 0.293E+01 0.478E-03 0.238E-02 0.284E-02
-.193E+02 0.103E+01 -.745E+02 0.163E+02 0.429E+01 0.766E+02 0.296E+01 -.533E+01 -.211E+01 -.603E-03 0.168E-02 0.139E-02
0.765E+02 0.651E+02 0.533E+02 -.783E+02 -.667E+02 -.547E+02 0.176E+01 0.162E+01 0.148E+01 0.239E-02 0.208E-02 0.239E-02
0.714E+02 0.624E+02 0.146E+02 -.735E+02 -.632E+02 -.150E+02 0.209E+01 0.821E+00 0.334E+00 0.243E-03 0.392E-02 0.135E-02
-.752E+02 0.334E+02 -.643E+02 0.785E+02 -.400E+02 0.630E+02 -.327E+01 0.659E+01 0.133E+01 -.298E-03 0.180E-02 0.501E-03
-.144E+03 -.656E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.170E+01 -.117E+01 -.879E+00 0.257E-02 0.221E-02 0.254E-02
-.155E+03 -.239E+02 -.147E+03 0.157E+03 0.240E+02 0.148E+03 -.256E+01 -.991E-01 -.147E+01 0.775E-03 0.436E-02 0.308E-02
-.476E+02 -.546E+02 0.334E+02 0.446E+02 0.545E+02 -.373E+02 0.298E+01 0.137E+00 0.391E+01 -.541E-03 0.441E-03 -.110E-02
0.738E+00 -.710E+02 -.461E+02 -.775E-01 0.722E+02 0.481E+02 -.653E+00 -.121E+01 -.203E+01 0.662E-03 0.384E-03 -.305E-02
0.118E+03 0.179E+01 0.130E+02 -.120E+03 -.288E+01 -.122E+02 0.202E+01 0.109E+01 -.760E+00 0.823E-04 0.714E-03 -.122E-02
-.225E+02 0.852E+01 0.831E+02 0.262E+02 -.120E+02 -.795E+02 -.370E+01 0.349E+01 -.362E+01 -.971E-03 0.281E-03 -.792E-04
-.839E+02 -.704E+02 0.156E+03 0.855E+02 0.710E+02 -.158E+03 -.161E+01 -.608E+00 0.142E+01 -.124E-02 0.794E-03 -.264E-03
-.135E+03 -.556E+02 0.682E+02 0.138E+03 0.554E+02 -.684E+02 -.319E+01 0.162E+00 0.126E+00 -.875E-03 -.429E-03 0.182E-02
0.408E+02 -.234E+02 0.552E+02 -.413E+02 0.278E+02 -.577E+02 0.552E+00 -.440E+01 0.248E+01 -.948E-03 0.135E-02 -.188E-02
0.944E+01 -.263E+02 -.193E+02 -.101E+02 0.278E+02 0.193E+02 0.698E+00 -.151E+01 0.391E-01 -.692E-03 0.130E-03 -.441E-03
-.760E+02 0.738E+01 0.111E+03 0.761E+02 -.649E+01 -.112E+03 -.738E-01 -.888E+00 0.138E+01 -.752E-04 0.156E-04 -.164E-02
-.155E+02 -.254E+02 0.970E+02 0.131E+02 0.294E+02 -.986E+02 0.231E+01 -.402E+01 0.158E+01 0.541E-03 0.581E-03 0.466E-04
-.132E+03 0.544E+02 0.167E+03 0.133E+03 -.550E+02 -.170E+03 -.879E+00 0.601E+00 0.297E+01 -.107E-03 -.123E-02 0.103E-02
-.105E+03 0.534E+02 0.798E+02 0.106E+03 -.542E+02 -.805E+02 -.518E+00 0.734E+00 0.721E+00 -.147E-02 0.196E-02 -.562E-03
-.451E+02 -.281E+01 -.801E+02 0.454E+02 0.249E+01 0.809E+02 -.219E+00 0.322E+00 -.831E+00 -.117E-02 0.154E-02 -.157E-02
0.238E+02 -.378E+02 -.136E+03 -.254E+02 0.387E+02 0.138E+03 0.161E+01 -.887E+00 -.269E+01 -.895E-03 -.895E-04 -.207E-02
-.176E+02 0.206E+02 -.456E+02 0.198E+02 -.242E+02 0.467E+02 -.227E+01 0.362E+01 -.113E+01 0.171E-03 0.871E-03 -.230E-02
-.283E+02 0.705E+02 0.372E+02 0.309E+02 -.736E+02 -.349E+02 -.254E+01 0.304E+01 -.233E+01 0.955E-03 -.104E-02 0.224E-02
0.405E+02 -.340E+02 0.622E+02 -.437E+02 0.389E+02 -.646E+02 0.316E+01 -.492E+01 0.233E+01 -.115E-02 -.325E-05 0.181E-02
0.659E+02 0.828E+02 0.157E+03 -.665E+02 -.844E+02 -.158E+03 0.606E+00 0.164E+01 0.112E+01 -.135E-02 0.193E-02 0.843E-03
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.484E+02 -.163E+03 0.100E+01 0.842E+00 0.174E+01 0.245E-03 0.593E-03 0.827E-03
0.186E+02 0.141E+02 0.301E+02 -.143E+02 -.196E+02 -.288E+02 -.432E+01 0.551E+01 -.132E+01 -.101E-02 0.186E-02 0.597E-03
-.862E+01 -.111E+03 -.662E+02 0.893E+01 0.113E+03 0.675E+02 -.302E+00 -.190E+01 -.127E+01 -.293E-02 -.661E-03 -.198E-02
-.450E+02 -.963E+02 -.717E+02 0.459E+02 0.970E+02 0.731E+02 -.921E+00 -.689E+00 -.137E+01 -.230E-02 -.115E-02 0.220E-03
0.633E+02 -.455E+01 0.323E+02 -.673E+02 0.647E+01 -.388E+02 0.404E+01 -.192E+01 0.650E+01 0.143E-02 -.174E-02 0.180E-02
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.187E+01 -.991E+00 -.189E+01 0.273E-02 -.305E-02 0.564E-03
0.108E+03 -.738E+02 -.424E+02 -.109E+03 0.745E+02 0.421E+02 0.972E+00 -.689E+00 0.332E+00 0.342E-02 -.353E-02 0.716E-03
0.450E+02 -.432E+02 0.300E+02 -.463E+02 0.441E+02 -.317E+02 0.129E+01 -.848E+00 0.178E+01 0.304E-02 -.160E-02 0.285E-02
-.272E+02 0.448E+02 0.585E+02 0.269E+02 -.446E+02 -.596E+02 0.317E+00 -.221E+00 0.110E+01 -.103E-02 0.427E-03 0.353E-02
-.611E+02 0.709E+02 0.538E+02 0.622E+02 -.713E+02 -.550E+02 -.108E+01 0.465E+00 0.124E+01 -.452E-03 -.237E-03 0.382E-02
0.108E+03 0.518E+01 0.641E+02 -.113E+03 -.502E+01 -.656E+02 0.490E+01 -.149E+00 0.151E+01 -.592E-02 -.542E-02 -.177E-02
-.129E+03 0.353E+02 -.927E+01 0.137E+03 -.365E+02 0.822E+01 -.825E+01 0.116E+01 0.104E+01 0.582E-02 0.169E-02 -.358E-03
-.408E+02 0.391E+02 0.505E+02 0.426E+02 -.407E+02 -.536E+02 -.178E+01 0.162E+01 0.308E+01 -.250E-02 -.777E-03 -.473E-02
0.825E+02 -.721E+02 -.121E+03 -.835E+02 0.746E+02 0.125E+03 0.108E+01 -.251E+01 -.472E+01 -.329E-02 0.385E-02 0.397E-02
-.971E+02 -.145E+02 0.728E+02 0.101E+03 0.135E+02 -.751E+02 -.352E+01 0.104E+01 0.237E+01 -.265E-02 -.458E-02 0.666E-03
0.707E+02 0.193E+01 -.741E+02 -.691E+02 -.337E+01 0.761E+02 -.159E+01 0.144E+01 -.200E+01 0.289E-02 0.427E-02 0.620E-04
0.311E+02 0.625E+02 0.117E+03 -.329E+02 -.642E+02 -.121E+03 0.172E+01 0.173E+01 0.359E+01 -.213E-02 -.336E-02 -.231E-02
-.178E+00 0.213E+02 -.135E+03 0.566E+00 -.218E+02 0.140E+03 -.384E+00 0.497E+00 -.542E+01 0.161E-02 0.220E-02 0.398E-02
0.112E+02 0.895E+02 0.831E+02 -.143E+02 -.965E+02 -.854E+02 0.304E+01 0.689E+01 0.233E+01 0.789E-03 0.207E-02 0.146E-02
0.652E+02 -.278E+02 0.684E+02 -.662E+02 0.284E+02 -.701E+02 0.106E+01 -.585E+00 0.176E+01 -.138E-02 -.481E-03 0.452E-03
0.134E+03 0.879E+01 0.207E+02 -.159E+03 -.239E+02 0.933E+01 0.246E+02 0.151E+02 -.300E+02 0.591E-02 0.149E-03 0.107E-01
0.638E+02 0.173E+03 -.168E+03 -.834E+02 -.223E+03 0.180E+03 0.197E+02 0.498E+02 -.123E+02 -.158E-01 -.225E-01 0.218E-02
0.722E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.363E-03 0.991E-02 -.260E-02
-.272E+02 0.284E+03 -.140E+03 0.363E+02 -.328E+03 0.174E+03 -.908E+01 0.434E+02 -.344E+02 0.158E-02 -.177E-01 -.116E-01
-.169E+03 -.276E+03 0.210E+02 0.183E+03 0.329E+03 -.284E+02 -.139E+02 -.534E+02 0.735E+01 0.104E-01 0.267E-01 0.514E-02
-.641E+02 -.226E+02 0.104E+03 0.841E+02 0.350E+02 -.142E+03 -.200E+02 -.124E+02 0.374E+02 0.825E-02 0.507E-02 -.118E-03
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.160E+02 0.565E-02 -.122E-01 -.765E-02
0.158E+03 -.621E+02 0.176E+03 -.196E+03 0.788E+02 -.213E+03 0.381E+02 -.166E+02 0.363E+02 -.638E-02 -.246E-02 -.102E-01
-.117E+03 0.816E+02 -.250E+03 0.159E+03 -.992E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.557E-02 0.877E-02 0.105E-01
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.908E+01 -.185E-02 0.944E-02 0.918E-02
-.156E+03 -.257E+02 -.142E+03 0.187E+03 0.178E+02 0.170E+03 -.311E+02 0.794E+01 -.278E+02 0.615E-02 -.302E-02 -.842E-03
-.244E+02 0.216E+03 0.106E+02 -.223E+01 -.262E+03 -.206E+02 0.266E+02 0.461E+02 0.999E+01 -.402E-02 -.979E-02 -.155E-01
-.246E+03 -.248E+03 0.179E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 -.614E-02 0.260E-02 0.964E-02
0.345E+03 0.132E+03 0.773E+01 -.395E+03 -.152E+03 0.210E+01 0.501E+02 0.201E+02 -.983E+01 0.103E-01 -.100E-01 -.672E-02
-.252E+03 -.996E+02 -.263E+03 0.283E+03 0.103E+03 0.304E+03 -.313E+02 -.393E+01 -.410E+02 0.257E-02 0.159E-02 0.360E-02
-.213E+03 -.568E+02 -.192E+03 0.235E+03 0.831E+02 0.217E+03 -.211E+02 -.263E+02 -.247E+02 -.370E-02 0.125E-01 -.336E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.336E+02 0.443E+02 0.132E+02 0.757E-02 -.162E-01 -.678E-02
-.111E+03 -.660E+02 0.196E+03 0.155E+03 0.913E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 -.577E-02 -.837E-02 0.262E-04
0.218E+03 0.158E+03 0.164E+02 -.269E+03 -.177E+03 -.721E+01 0.506E+02 0.186E+02 -.923E+01 0.941E-02 0.107E-02 -.426E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.158E+02 -.138E-02 0.761E-02 0.100E-01
0.113E+03 -.984E+02 -.973E+02 -.122E+03 0.126E+03 0.131E+03 0.843E+01 -.276E+02 -.333E+02 -.718E-04 -.777E-02 -.489E-02
0.219E+03 0.533E+02 -.135E+03 -.245E+03 -.637E+02 0.181E+03 0.256E+02 0.104E+02 -.454E+02 -.225E-02 0.145E-01 -.261E-01
-.227E+03 0.105E+03 0.314E+03 0.261E+03 -.131E+03 -.352E+03 -.342E+02 0.258E+02 0.371E+02 0.619E-02 -.377E-02 0.652E-02
0.883E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.314E+03 0.240E+02 -.270E+02 -.411E+02 -.275E-02 0.120E-01 0.157E-03
-.112E+02 0.830E+02 0.274E+03 0.181E+02 -.827E+02 -.330E+03 -.689E+01 -.340E+00 0.559E+02 0.821E-02 -.155E-01 0.207E-01
-.104E+02 -.422E+02 0.199E+01 0.106E+02 0.477E+02 -.425E+01 -.211E+00 -.555E+01 0.226E+01 0.345E-03 0.967E-03 -.127E-03
-.428E+01 0.563E+02 -.475E+02 0.376E+01 -.616E+02 0.500E+02 0.523E+00 0.536E+01 -.243E+01 -.298E-03 -.132E-02 -.182E-03
-.421E+02 -.144E+02 0.543E+02 0.454E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.455E+01 0.384E-03 0.691E-03 -.455E-03
-.241E+02 -.428E+02 0.186E+02 0.279E+02 0.472E+02 -.182E+02 -.382E+01 -.442E+01 -.459E+00 0.646E-03 0.946E-03 0.550E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.241E+02 0.362E+01 0.114E+01 -.435E+01 -.145E-03 -.289E-03 0.221E-04
0.564E+02 0.469E+02 -.253E+01 -.603E+02 -.512E+02 0.197E+01 0.393E+01 0.427E+01 0.572E+00 -.363E-03 -.314E-03 -.347E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.361E+01 0.432E+01 0.180E+01 0.239E-03 -.346E-03 -.323E-03
-.639E+02 -.514E+01 -.114E+01 0.697E+02 0.533E+01 0.167E+01 -.585E+01 -.193E+00 -.522E+00 0.333E-03 -.480E-03 -.782E-03
0.289E+02 -.353E+02 -.111E+02 -.323E+02 0.395E+02 0.134E+02 0.336E+01 -.422E+01 -.225E+01 -.320E-03 0.306E-03 -.144E-03
0.440E+02 0.103E+01 0.174E+02 -.498E+02 -.184E+01 -.174E+02 0.579E+01 0.811E+00 0.149E-01 -.184E-03 0.648E-04 0.491E-04
0.399E+02 -.227E+02 0.223E+01 -.440E+02 0.260E+02 -.477E+01 0.416E+01 -.335E+01 0.253E+01 -.388E-03 0.343E-04 0.248E-03
-.237E+02 0.310E+02 -.249E+02 0.280E+02 -.342E+02 0.274E+02 -.428E+01 0.328E+01 -.251E+01 0.289E-03 -.152E-03 0.303E-03
-.266E+01 0.382E+02 -.614E+02 0.279E+01 -.427E+02 0.653E+02 -.138E+00 0.449E+01 -.397E+01 0.227E-03 -.230E-03 0.754E-03
-.433E+02 0.232E+02 -.558E+02 0.474E+02 -.235E+02 0.599E+02 -.408E+01 0.234E+00 -.415E+01 0.459E-03 0.148E-03 0.607E-03
0.326E+02 -.247E+02 0.330E+02 -.329E+02 0.294E+02 -.367E+02 0.280E+00 -.470E+01 0.370E+01 -.480E-03 0.513E-03 -.422E-03
0.406E+02 -.272E+02 0.346E+02 -.449E+02 0.278E+02 -.385E+02 0.438E+01 -.590E+00 0.392E+01 -.113E-02 0.284E-03 0.144E-03
-.562E+02 0.226E+01 0.156E+02 0.605E+02 -.364E+01 -.193E+02 -.433E+01 0.138E+01 0.370E+01 0.720E-04 0.547E-03 -.149E-03
-.711E+02 -.896E+01 -.118E+02 0.767E+02 0.916E+01 0.135E+02 -.561E+01 -.196E+00 -.166E+01 0.152E-03 0.172E-03 -.429E-03
0.452E+02 -.284E+02 -.234E+02 -.496E+02 0.300E+02 0.269E+02 0.432E+01 -.156E+01 -.357E+01 -.294E-03 -.289E-03 0.247E-03
0.751E+02 -.188E+01 0.962E+01 -.807E+02 0.149E+01 -.113E+02 0.559E+01 0.385E+00 0.167E+01 -.206E-03 0.289E-03 0.250E-03
-.519E+02 -.368E+02 0.302E+02 0.566E+02 0.404E+02 -.304E+02 -.469E+01 -.362E+01 0.261E+00 0.100E-04 0.137E-03 0.500E-03
0.483E+02 0.326E+02 -.614E+01 -.530E+02 -.362E+02 0.637E+01 0.468E+01 0.361E+01 -.223E+00 -.340E-03 -.198E-04 -.700E-03
0.655E+02 0.178E+02 0.126E+02 -.697E+02 -.200E+02 -.163E+02 0.417E+01 0.217E+01 0.375E+01 0.184E-03 0.233E-03 0.193E-03
0.653E+02 0.123E+02 -.874E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.236E+00 -.156E+01 -.179E-03 -.163E-03 0.768E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.340E+02 0.533E+02 -.403E+01 -.168E+01 -.383E+01 -.745E-04 0.144E-04 0.157E-05
-.711E+02 -.836E+01 -.314E+02 0.768E+02 0.812E+01 0.301E+02 -.576E+01 0.228E+00 0.134E+01 0.173E-03 0.438E-03 -.250E-04
0.116E+02 -.697E+01 0.420E+02 -.108E+02 0.726E+01 -.479E+02 -.762E+00 -.290E+00 0.588E+01 0.581E-03 -.550E-03 0.254E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.281E+01 0.332E+01 -.202E-03 -.585E-03 -.228E-03
-.174E+01 0.146E+02 -.592E+02 0.128E+01 -.143E+02 0.649E+02 0.463E+00 -.234E+00 -.569E+01 -.320E-03 -.207E-03 -.588E-05
-.373E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 0.114E-03 -.234E-03 0.207E-03
-.402E+02 -.251E+02 -.964E+01 0.449E+02 0.287E+02 0.974E+01 -.473E+01 -.360E+01 -.960E-01 0.282E-03 0.629E-03 0.272E-04
0.555E+02 0.318E+02 0.183E+02 -.604E+02 -.352E+02 -.184E+02 0.486E+01 0.338E+01 0.104E+00 0.446E-04 -.731E-03 -.850E-04
0.413E+02 0.310E+02 0.386E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.244E+01 -.358E-05 0.528E-03 0.102E-03
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.295E-01 0.828E+00 -.888E-04 0.914E-03 0.977E-04
-.456E+02 -.331E+02 -.477E+02 0.485E+02 0.373E+02 0.505E+02 -.280E+01 -.427E+01 -.279E+01 -.252E-03 0.429E-03 0.334E-03
-.680E+02 -.689E+01 -.522E+02 0.738E+02 0.622E+01 0.538E+02 -.576E+01 0.653E+00 -.156E+01 -.887E-04 0.105E-02 0.420E-03
0.645E+01 -.261E+02 -.575E+02 -.815E+01 0.277E+02 0.626E+02 0.171E+01 -.165E+01 -.517E+01 -.423E-03 0.585E-03 0.229E-03
0.732E+02 0.116E+02 -.160E-01 -.790E+02 -.125E+02 0.114E+01 0.573E+01 0.801E+00 -.112E+01 0.437E-03 -.103E-03 -.574E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.704E+02 -.152E+01 -.248E+01 0.515E+01 -.432E-03 -.191E-03 0.110E-03
-.411E+02 -.185E+02 0.138E+02 0.469E+02 0.196E+02 -.147E+02 -.577E+01 -.111E+01 0.981E+00 -.163E-03 -.306E-03 0.327E-03
-.407E+02 0.218E+02 0.635E+02 0.430E+02 -.231E+02 -.687E+02 -.232E+01 0.136E+01 0.525E+01 -.832E-04 -.784E-04 0.506E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.241E+01 -.138E+01 -.522E+01 -.237E-03 0.406E-03 -.796E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.478E-01 0.504E+01 0.300E+01 -.161E-03 0.925E-03 0.434E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.223E+02 -.660E+02 0.353E+01 0.634E+00 0.463E+01 0.688E-03 0.154E-03 0.630E-03
-.237E-01 -.463E+02 -.372E+02 -.903E-01 0.514E+02 0.402E+02 0.117E+00 -.507E+01 -.295E+01 -.469E-03 -.770E-03 -.687E-03
-.276E+02 -.340E+02 -.469E+02 0.310E+02 0.345E+02 0.516E+02 -.334E+01 -.489E+00 -.478E+01 -.748E-03 -.255E-03 -.235E-03
0.378E+02 -.162E+02 -.447E+02 -.399E+02 0.176E+02 0.501E+02 0.208E+01 -.136E+01 -.534E+01 0.804E-03 -.630E-03 -.337E-03
0.439E+02 -.294E+02 -.180E+02 -.488E+02 0.325E+02 0.184E+02 0.484E+01 -.309E+01 -.433E+00 0.406E-03 -.751E-03 0.320E-03
-.143E+02 0.261E+02 0.249E+02 0.165E+02 -.277E+02 -.300E+02 -.222E+01 0.152E+01 0.507E+01 -.122E-03 -.189E-03 0.904E-03
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.495E+01 0.292E+01 0.467E+00 -.882E-03 0.255E-03 0.717E-03
0.561E+02 0.238E+01 0.318E+02 -.617E+02 -.424E+01 -.361E+02 0.558E+01 0.185E+01 0.432E+01 -.127E-03 -.135E-04 0.244E-03
0.932E+01 -.180E+02 0.176E+02 -.122E+02 0.198E+02 -.225E+02 0.291E+01 -.182E+01 0.486E+01 0.499E-03 -.291E-03 0.438E-03
-----------------------------------------------------------------------------------------------
0.815E+01 0.498E+01 0.605E+02 -.106E-11 0.554E-12 -.750E-12 -.821E+01 -.501E+01 -.605E+02 0.383E-01 -.136E-01 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60357 6.02040 11.88467 0.003549 -0.016017 0.012490
0.29837 6.71986 12.48440 0.009452 0.002985 0.013143
0.38355 7.99547 11.90743 0.003200 -0.003670 0.007109
12.77379 8.11000 10.87529 0.022591 0.008277 0.016622
1.30599 8.93942 12.34544 0.005615 -0.013507 0.016523
2.11969 8.52348 13.39395 -0.012945 0.005919 -0.007073
2.04705 7.20585 0.48302 -0.005816 0.008935 -0.006419
1.14029 6.25260 0.03341 -0.004287 0.009333 -0.001828
2.89842 7.17556 1.70090 -0.008897 0.003701 -0.000085
3.01363 9.32056 0.76586 0.003149 0.015075 0.000791
3.65919 9.07485 3.13370 -0.003982 0.008324 0.014229
4.59341 10.09967 3.27562 -0.002242 0.000540 -0.003078
4.67741 10.81331 4.47276 -0.000461 0.009360 0.012754
3.82207 10.48356 5.52252 -0.000295 -0.003130 -0.020864
2.89326 9.44254 5.38924 0.007013 0.011932 -0.006389
2.81269 8.73984 4.20001 -0.002636 0.010230 0.007492
4.46522 12.28933 7.04476 0.002027 0.016706 0.000280
5.85316 12.39399 7.07941 0.022533 -0.001566 -0.005302
6.43536 0.05205 7.62238 0.011242 -0.003426 0.001114
5.62703 1.06022 8.15108 -0.006249 -0.014312 -0.003881
4.23441 0.96148 8.07339 -0.012458 0.007100 0.004635
3.65940 13.31098 7.53512 -0.003232 0.011508 -0.000072
7.18280 2.08668 9.84924 0.004091 -0.005412 0.006941
7.30007 3.45663 10.42286 0.007015 0.012078 0.010536
6.33831 4.26992 9.81555 0.000744 0.010554 -0.001629
5.65262 3.47227 8.77459 -0.001672 0.010075 0.005384
6.13267 5.60050 10.17194 0.011989 -0.008235 0.001488
7.00696 6.08484 11.13792 0.002305 -0.004128 -0.004467
7.98832 5.27891 11.72101 0.006753 -0.003072 0.000095
8.15938 3.93466 11.40737 -0.005034 0.010474 -0.001040
8.84130 6.13330 12.57699 0.000791 -0.011760 -0.010100
7.19851 7.47830 11.62663 0.002394 -0.000901 -0.010712
9.26167 8.59222 12.57574 -0.001186 -0.006639 -0.002812
10.26552 8.49971 0.07918 -0.006255 0.006015 -0.012906
11.25515 9.47383 0.10978 -0.000543 0.000936 0.001844
11.22482 10.56391 12.67381 -0.003698 -0.004927 0.004468
10.18936 10.66738 11.74475 0.012282 -0.004120 0.009769
9.20972 9.68107 11.69016 0.003188 -0.008139 -0.003115
12.58047 11.97375 0.45590 -0.002256 -0.004219 0.011072
0.44930 12.10672 0.83223 -0.005088 -0.005428 -0.011994
0.76814 12.50752 2.13591 0.005489 -0.004998 -0.005589
13.20924 12.80933 3.02854 -0.005286 -0.003406 -0.004923
11.87559 12.78207 2.59773 -0.011208 -0.002114 0.000229
11.55598 12.35083 1.32637 -0.002489 -0.002392 -0.007043
12.55727 12.33364 5.32486 -0.008176 -0.009547 0.005301
12.61153 13.04959 6.60548 -0.012709 0.001579 0.015402
0.19468 0.49876 6.50515 -0.008352 0.001885 -0.000751
0.67671 0.54917 5.07896 -0.003555 0.002773 0.022623
0.61258 1.19171 7.63914 -0.000771 0.002193 0.003601
13.31480 0.99012 8.79009 0.011276 -0.005637 -0.006766
12.15168 0.22489 8.76700 -0.002462 0.003307 0.005291
11.78759 12.91086 7.71196 -0.001697 0.004038 -0.011745
11.45669 0.33303 10.06336 0.005310 0.003963 -0.019513
0.04690 1.51637 10.20586 -0.017144 0.018387 0.004202
11.92425 1.50322 12.22177 -0.007798 -0.003217 -0.000199
10.57494 1.51848 12.62121 -0.006973 -0.005913 -0.008111
10.20997 1.93223 0.41951 -0.010718 0.000730 0.002123
11.18105 2.39890 1.30683 -0.002892 0.000531 0.000071
12.52610 2.36446 0.93081 -0.002936 0.002335 0.008687
12.89884 1.92554 13.14585 -0.001473 -0.003373 -0.000295
9.78732 3.39269 3.07158 -0.009460 0.005356 0.003877
8.83673 4.03677 2.27220 0.004340 -0.003000 -0.005018
7.77114 4.72059 2.86469 -0.007803 0.005662 0.010241
7.64373 4.76640 4.25185 0.001736 -0.000742 0.007410
8.58982 4.10449 5.04873 -0.009081 0.009044 -0.008027
9.64978 3.41778 4.46827 -0.001225 0.002910 -0.006341
5.40884 5.39423 5.42243 -0.000951 -0.001748 -0.000186
5.13506 6.53562 6.37286 -0.007592 -0.007285 -0.006948
6.24550 7.38796 6.36329 -0.000057 -0.003225 -0.002923
7.18827 6.89838 5.33280 -0.007390 -0.001237 0.009306
6.39195 8.46780 7.23171 -0.008478 0.008947 0.010223
5.32287 8.67832 8.09208 0.009894 0.007273 -0.006927
4.16750 7.89554 8.05146 -0.001491 0.004021 0.000806
4.04231 6.79209 7.20316 0.002185 -0.007276 -0.007484
3.16564 8.52210 8.96283 0.005761 -0.002196 -0.007766
5.12575 9.77834 9.06857 0.002338 -0.001457 -0.006103
3.06512 10.81342 10.04131 -0.006568 -0.006305 -0.006098
1.70090 10.96950 9.77210 -0.014240 -0.005190 -0.008074
1.03028 12.13681 10.12702 -0.000573 0.004422 -0.003470
1.73291 13.21630 10.66941 0.006633 -0.014788 -0.003814
3.06301 13.01872 11.05505 0.007472 -0.004296 -0.003435
3.72204 11.82242 10.76801 0.000901 0.003429 -0.000310
1.49272 3.66975 10.06566 -0.003478 -0.000713 0.002055
0.09305 3.09063 10.21695 0.008006 -0.002190 0.003875
12.56816 3.61588 9.23053 -0.001173 -0.009465 0.004184
12.96752 4.32628 8.15110 -0.004391 -0.006839 -0.001217
0.90562 4.55212 7.87254 0.001883 -0.004267 0.001019
1.86158 4.21018 8.76639 -0.013294 -0.008328 -0.003416
11.07876 5.88687 7.94621 0.002225 0.014555 -0.019126
10.87223 7.01333 7.03262 0.008294 -0.014391 -0.002153
11.51567 6.72849 5.81934 0.002033 -0.003872 -0.008345
12.30123 5.48392 6.00410 0.004732 -0.010815 -0.004622
11.39120 7.55338 4.70479 0.011096 -0.014620 -0.005052
10.63432 8.69899 4.92255 -0.002780 0.007148 0.006248
10.11382 9.03091 6.17550 0.006880 -0.002246 0.003725
10.19056 8.19542 7.27649 -0.005837 0.005582 0.008502
9.33798 10.27770 6.05342 -0.011277 0.017703 0.012250
10.09974 9.68143 3.94548 0.006947 -0.003108 0.012591
8.61788 11.70830 4.17473 0.000462 -0.005696 -0.000908
7.82240 11.59451 3.03149 -0.010933 0.004258 -0.010895
7.02586 12.66391 2.62305 0.000864 -0.002943 -0.001567
7.02993 0.37823 3.33887 -0.007088 0.012696 0.002240
7.86961 0.50438 4.44992 0.009052 0.013989 0.012243
8.66512 12.91647 4.88090 0.005637 0.010888 0.009428
5.58236 1.73459 1.94750 0.002686 0.005434 0.005083
4.39447 2.46224 2.05314 -0.012719 0.009999 0.007121
3.75188 2.87148 0.88812 -0.007257 0.006182 -0.001552
4.27613 2.58363 13.10332 -0.001341 -0.002107 -0.006374
5.46054 1.85167 13.02261 -0.002078 -0.001592 0.003840
6.13396 1.41687 0.70462 -0.006400 0.003892 -0.006818
12.06276 6.91337 10.96918 0.006649 0.002214 0.004433
3.39606 8.49588 1.86043 -0.009200 -0.007723 -0.011234
6.18697 2.17202 8.83996 0.003095 0.001277 0.008198
8.40200 7.47058 12.37809 0.010974 -0.005570 -0.001829
13.38887 13.02873 4.42733 0.007379 0.006068 0.008443
12.28161 1.07855 10.90644 -0.000329 -0.005208 0.004524
6.72034 5.64625 4.91229 0.001817 0.000182 0.003156
3.76772 9.68871 9.50242 0.006180 -0.000479 -0.006097
12.04492 5.05176 7.34892 0.010885 -0.009666 -0.009977
9.31272 10.59135 4.69144 -0.003207 0.009142 0.002541
3.78333 11.11547 6.74114 -0.001746 0.010068 0.005731
12.17935 4.89773 12.12819 0.014099 0.012771 -0.001036
12.52994 9.01623 10.09088 -0.000306 -0.011554 0.004095
3.10057 6.24354 2.46404 0.000530 0.018848 0.011845
3.32034 10.49415 0.62574 -0.005156 -0.019680 0.001478
12.25396 11.50983 12.67093 0.007885 -0.000705 0.006878
7.76680 1.07237 10.18926 -0.010785 0.004923 0.004517
4.79555 3.84861 7.98662 0.003551 -0.005049 0.003342
9.76112 5.77294 13.29397 -0.007719 -0.000407 -0.008999
6.48399 8.44775 11.41992 0.003267 -0.004559 -0.007669
10.93315 2.77560 2.62034 0.001251 0.000723 -0.008499
11.94715 11.30010 5.08487 0.001649 0.008357 0.006504
1.50631 1.28510 4.57711 0.003132 -0.007495 -0.010396
10.34664 13.34235 10.34723 -0.002832 0.009066 -0.000044
2.25296 3.74582 11.03746 0.003535 -0.002750 -0.012672
1.23222 1.03379 10.84209 0.021994 -0.016281 0.009494
4.70864 4.44682 5.13215 -0.004617 0.008228 0.002248
8.18353 7.45681 4.89245 0.001662 0.005790 0.001499
2.02667 8.12275 9.17494 -0.008896 -0.005358 0.000433
5.93846 10.61708 9.41091 0.001875 -0.002191 -0.008162
6.20127 1.44952 3.15067 0.002955 -0.001502 -0.008966
10.52730 5.68201 9.02597 -0.000160 -0.011227 0.021875
13.05226 4.92133 5.22661 -0.006166 0.000019 -0.004798
8.78169 10.89481 6.95893 0.003486 -0.007954 -0.004056
10.23848 9.69891 2.73738 -0.002223 0.009854 -0.010746
1.34667 9.94770 11.93856 0.000013 -0.011644 0.008623
1.04528 5.26494 0.48549 0.004162 0.004102 0.006656
5.23104 10.37012 2.43668 -0.002591 -0.004845 -0.002585
5.38638 11.63380 4.56873 0.003031 -0.005530 -0.009383
2.21394 9.22445 6.21392 0.001775 0.008865 -0.000407
2.07186 7.94899 4.08423 -0.005257 0.002337 0.008383
6.49722 11.58897 6.73227 0.007425 0.008744 0.000302
7.51941 0.10705 7.70835 -0.001599 -0.000037 0.009285
3.60896 1.74249 8.49891 -0.006354 0.004257 0.007916
2.58149 13.16948 7.52854 0.006089 0.005692 0.001296
5.36912 6.21923 9.70329 0.002541 -0.000720 -0.006156
8.93909 3.32782 11.86764 -0.001174 -0.004716 0.001834
10.28872 7.69045 0.80121 -0.004617 0.002695 -0.009667
12.03083 9.42993 0.87311 -0.008962 -0.003593 -0.001753
10.14484 11.51688 11.06582 0.003797 -0.010321 0.003879
8.40699 9.77069 10.95921 0.004796 -0.003810 -0.010397
1.24660 11.84754 0.13552 0.003309 -0.000944 0.008937
1.81069 12.54188 2.45287 0.009656 -0.000036 0.005038
11.07733 13.07514 3.27876 -0.002300 0.004730 0.006369
10.51624 12.28062 1.00908 0.010137 0.002023 0.008689
1.47650 1.85359 7.60762 0.009262 0.004915 -0.003085
10.92398 12.24341 7.74285 0.010296 0.005950 0.004888
9.80789 1.14513 11.94512 -0.003775 -0.004661 0.000634
9.16197 1.89310 0.71563 0.001078 0.000296 -0.006462
13.28546 2.68428 1.64639 -0.000313 -0.002328 -0.002229
0.48639 1.88858 12.89140 -0.000391 -0.005927 0.001460
8.96701 4.07201 1.19399 -0.014004 0.002127 -0.003754
7.05366 5.25321 2.23863 -0.002757 0.003718 0.005595
8.50120 4.15277 6.13653 0.003940 -0.000582 0.000737
10.39937 2.91430 5.08139 -0.006678 0.005838 -0.009519
7.26610 9.11825 7.24061 0.006327 0.003173 -0.001513
3.14693 6.17519 7.18518 -0.013727 -0.003184 -0.001509
1.12460 10.16998 9.31484 -0.004734 -0.015832 -0.012449
13.43147 12.16051 9.96735 0.002126 -0.011238 -0.003385
3.59075 0.35048 11.53784 0.007692 -0.008239 0.000270
4.76175 11.70589 11.06124 0.002975 -0.011933 -0.005956
13.23063 3.38928 11.22677 0.013869 -0.016356 -0.008189
11.51073 3.44903 9.43294 0.014952 -0.001021 0.003184
1.17828 5.02948 6.93067 -0.004667 -0.007286 0.003972
2.91391 4.42593 8.58829 0.008543 -0.000758 -0.006301
11.82372 7.30258 3.73543 -0.007975 0.004614 0.005364
9.73964 8.44075 8.23847 0.003178 -0.002809 -0.001702
7.80181 10.65603 2.47867 -0.003677 -0.007825 -0.005704
6.37022 12.54829 1.76153 -0.005230 0.005563 0.001428
7.85389 1.44055 5.00365 0.002300 0.010768 0.005899
9.29622 13.00988 5.76220 0.004360 -0.001505 0.001385
4.00794 2.71054 3.04278 0.000903 0.004785 -0.003184
2.83231 3.45322 0.96562 -0.004372 0.008867 -0.001378
5.87863 1.57295 12.05551 -0.002405 -0.001569 -0.013675
7.07070 0.86658 0.62804 -0.001303 0.003477 -0.004045
11.27937 6.65996 10.35897 -0.004385 -0.006925 -0.004320
3.75679 2.90767 12.20359 -0.005018 -0.003561 0.001729
-----------------------------------------------------------------------------------
total drift: -0.031262 -0.040805 0.031511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4885775211 eV
energy without entropy= -1428.5365578228 energy(sigma->0) = -1428.50457095
d Force = 0.6721719E-03[ 0.446E-03, 0.898E-03] d Energy = 0.6834418E-03-0.113E-04
d Force =-0.1241113E+01[-0.124E+01,-0.124E+01] d Ewald =-0.1241114E+01 0.491E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000683 1 .order -0.000672 -0.000898 -0.000446
(g-gl).g = 0.397E-02 g.g = 0.390E-02 gl.gl = 0.374E-02
g(Force) = 0.390E-02 g(Stress)= 0.000E+00 ortho = 0.127E-03
gamma = 1.06164
trial = 0.22246
opt step = 0.44202 (harmonic = 0.44202) maximal distance =0.00158750
next E = -1428.488786 (d E = -0.00089)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6830506E-04 (-0.8570905E-02)
number of electron 692.0000031 magnetization
augmentation part 29.5064616 magnetization
free energy = -0.142848865368E+04 energy without entropy= -0.142853671131E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1598517E-03 (-0.2057716E-03)
number of electron 692.0000031 magnetization
augmentation part 29.5060434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
1.0015
free energy = -0.142848881354E+04 energy without entropy= -0.142853691887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.7115079E-05 (-0.6781931E-05)
number of electron 692.0000031 magnetization
augmentation part 29.5060434 magnetization
free energy = -0.142848880642E+04 energy without entropy= -0.142853693497E+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 -57.1290 2 -55.2153 3 -55.2345 4 -57.1502 5 -55.0763
6 -55.2821 7 -55.2995 8 -55.1835 9 -57.2241 10 -57.2423
11 -55.3435 12 -54.4252 13 -54.3055 14 -55.8600 15 -54.3619
16 -54.4747 17 -55.6731 18 -54.2492 19 -54.3494 20 -55.3987
21 -54.3998 22 -54.2393 23 -57.4109 24 -55.5205 25 -55.5183
26 -57.4566 27 -55.4199 28 -55.5258 29 -55.4892 30 -55.3372
31 -57.3825 32 -57.4349 33 -55.3064 34 -54.1103 35 -54.0576
36 -55.4155 37 -53.8629 38 -54.1266 39 -55.5593 40 -54.1268
41 -54.2954 42 -55.2454 43 -54.2533 44 -54.1117 45 -57.2964
46 -55.3220 47 -55.4021 48 -57.2900 49 -55.2691 50 -55.4738
51 -55.2445 52 -55.1906 53 -56.9327 54 -57.4834 55 -55.3624
56 -54.1929 57 -54.2806 58 -55.6879 59 -54.1667 60 -54.2634
61 -55.9689 62 -54.3699 63 -54.5516 64 -55.3980 65 -54.6561
66 -54.4999 67 -57.2086 68 -55.3835 69 -55.3838 70 -57.2712
71 -55.2232 72 -55.3281 73 -55.3747 74 -55.3042 75 -57.3166
76 -57.1634 77 -55.3051 78 -54.1610 79 -54.2135 80 -55.7413
81 -54.1275 82 -54.1837 83 -56.4345 84 -55.0050 85 -55.0009
86 -56.0174 87 -55.1688 88 -54.6061 89 -57.8514 90 -55.5806
91 -55.5851 92 -57.6951 93 -55.3939 94 -55.4220 95 -55.4025
96 -55.3833 97 -57.3303 98 -57.2755 99 -55.4291 100 -54.5263
101 -54.4185 102 -55.8454 103 -54.2970 104 -54.5046 105 -55.4475
106 -53.7768 107 -53.8396 108 -53.6407 109 -53.9702 110 -54.0358
111 -70.2544 112 -70.5966 113 -70.8933 114 -70.8520 115 -70.6761
116 -70.5499 117 -70.5827 118 -70.6829 119 -71.1703 120 -70.7843
121 -77.2508 122 -75.8223 123 -75.7924 124 -75.9242 125 -75.9808
126 -76.8410 127 -76.0815 128 -76.1765 129 -76.1223 130 -76.1362
131 -77.2820 132 -76.0766 133 -75.9230 134 -75.5143 135 -75.7417
136 -77.1844 137 -75.8382 138 -76.0025 139 -76.0009 140 -75.8687
141 -77.1234 142 -76.6763 143 -76.4216 144 -76.0500 145 -75.9688
146 -37.9335 147 -38.0868 148 -37.6076 149 -37.6169 150 -37.7391
151 -37.7499 152 -37.4643 153 -37.4936 154 -37.7339 155 -37.6347
156 -38.3890 157 -38.1933 158 -37.2682 159 -37.3932 160 -36.9363
161 -37.2630 162 -37.3116 163 -37.4084 164 -37.5597 165 -37.4172
166 -38.2679 167 -38.0950 168 -37.2312 169 -37.7009 170 -37.3924
171 -37.4195 172 -37.6029 173 -37.7101 174 -38.0167 175 -37.8487
176 -38.1572 177 -38.2503 178 -37.2585 179 -37.6627 180 -37.3586
181 -37.1899 182 -37.8514 183 -38.0855 184 -38.1663 185 -37.7324
186 -38.3131 187 -38.3496 188 -37.6880 189 -37.7330 190 -37.5817
191 -37.7998 192 -36.8720 193 -37.0333 194 -37.3305 195 -37.5664
196 -39.8369 197 -36.8034
E-fermi : -0.3752 XC(G=0): -7.3712 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9685 2.00000
2 -22.6634 2.00000
3 -22.6338 2.00000
4 -22.6072 2.00000
5 -22.5868 2.00000
6 -22.5587 2.00000
7 -22.5517 2.00000
8 -22.5197 2.00000
9 -22.4405 2.00000
10 -22.4230 2.00000
11 -22.3776 2.00000
12 -22.3740 2.00000
13 -22.3326 2.00000
14 -22.2530 2.00000
15 -22.2047 2.00000
16 -22.0881 2.00000
17 -22.0643 2.00000
18 -21.9586 2.00000
19 -21.9099 2.00000
20 -21.8748 2.00000
21 -21.8653 2.00000
22 -21.8439 2.00000
23 -21.7772 2.00000
24 -21.7197 2.00000
25 -21.4771 2.00000
26 -20.2677 2.00000
27 -19.9228 2.00000
28 -19.8678 2.00000
29 -19.8569 2.00000
30 -19.7491 2.00000
31 -19.7106 2.00000
32 -19.7022 2.00000
33 -19.6692 2.00000
34 -19.6266 2.00000
35 -19.3606 2.00000
36 -18.1532 2.00000
37 -18.0709 2.00000
38 -17.9443 2.00000
39 -17.9084 2.00000
40 -17.7207 2.00000
41 -17.2685 2.00000
42 -17.1085 2.00000
43 -17.0917 2.00000
44 -16.9588 2.00000
45 -16.8787 2.00000
46 -16.8201 2.00000
47 -16.7458 2.00000
48 -16.6661 2.00000
49 -16.5666 2.00000
50 -16.3903 2.00000
51 -16.0036 2.00000
52 -15.9304 2.00000
53 -15.8377 2.00000
54 -15.7297 2.00000
55 -15.5972 2.00000
56 -15.3388 2.00000
57 -15.2644 2.00000
58 -15.2186 2.00000
59 -15.0426 2.00000
60 -14.9766 2.00000
61 -14.9607 2.00000
62 -14.7626 2.00000
63 -14.7330 2.00000
64 -14.7000 2.00000
65 -14.3998 2.00000
66 -14.3229 2.00000
67 -14.2661 2.00000
68 -14.1967 2.00000
69 -14.1753 2.00000
70 -14.1515 2.00000
71 -14.0616 2.00000
72 -14.0043 2.00000
73 -13.9611 2.00000
74 -13.9489 2.00000
75 -13.9029 2.00000
76 -13.8432 2.00000
77 -13.6941 2.00000
78 -13.6309 2.00000
79 -13.4721 2.00000
80 -13.3647 2.00000
81 -13.0207 2.00000
82 -12.8981 2.00000
83 -12.8726 2.00000
84 -12.7532 2.00000
85 -12.6387 2.00000
86 -12.5361 2.00000
87 -12.5222 2.00000
88 -12.4812 2.00000
89 -12.4265 2.00000
90 -12.2652 2.00000
91 -12.1563 2.00000
92 -11.9881 2.00000
93 -11.9357 2.00000
94 -11.7150 2.00000
95 -11.6763 2.00000
96 -11.5969 2.00000
97 -11.4452 2.00000
98 -11.4291 2.00000
99 -11.3032 2.00000
100 -11.1812 2.00000
101 -11.1445 2.00000
102 -11.0496 2.00000
103 -11.0211 2.00000
104 -10.9737 2.00000
105 -10.9520 2.00000
106 -10.8745 2.00000
107 -10.8122 2.00000
108 -10.6674 2.00000
109 -10.6261 2.00000
110 -10.5504 2.00000
111 -10.5277 2.00000
112 -10.5040 2.00000
113 -10.3981 2.00000
114 -10.3524 2.00000
115 -10.3128 2.00000
116 -10.2503 2.00000
117 -10.2448 2.00000
118 -10.1776 2.00000
119 -10.1633 2.00000
120 -10.0763 2.00000
121 -10.0356 2.00000
122 -9.9810 2.00000
123 -9.8979 2.00000
124 -9.7782 2.00000
125 -9.6884 2.00000
126 -9.5524 2.00000
127 -9.4513 2.00000
128 -9.3987 2.00000
129 -9.3089 2.00000
130 -9.1960 2.00000
131 -9.1547 2.00000
132 -9.0941 2.00000
133 -9.0790 2.00000
134 -9.0220 2.00000
135 -8.9269 2.00000
136 -8.8392 2.00000
137 -8.7935 2.00000
138 -8.7791 2.00000
139 -8.7616 2.00000
140 -8.6846 2.00000
141 -8.6735 2.00000
142 -8.4437 2.00000
143 -8.3805 2.00000
144 -8.3270 2.00000
145 -8.2609 2.00000
146 -8.1215 2.00000
147 -8.0840 2.00000
148 -8.0532 2.00000
149 -7.9947 2.00000
150 -7.8808 2.00000
151 -7.8409 2.00000
152 -7.8204 2.00000
153 -7.7707 2.00000
154 -7.7569 2.00000
155 -7.6876 2.00000
156 -7.6450 2.00000
157 -7.5998 2.00000
158 -7.5496 2.00000
159 -7.5059 2.00000
160 -7.3998 2.00000
161 -7.3693 2.00000
162 -7.3204 2.00000
163 -7.2770 2.00000
164 -7.1927 2.00000
165 -7.1742 2.00000
166 -7.1380 2.00000
167 -7.1168 2.00000
168 -7.1001 2.00000
169 -7.0936 2.00000
170 -7.0797 2.00000
171 -7.0291 2.00000
172 -7.0078 2.00000
173 -6.9981 2.00000
174 -6.9754 2.00000
175 -6.9391 2.00000
176 -6.9122 2.00000
177 -6.8861 2.00000
178 -6.8650 2.00000
179 -6.8292 2.00000
180 -6.7969 2.00000
181 -6.7879 2.00000
182 -6.7717 2.00000
183 -6.7227 2.00000
184 -6.7162 2.00000
185 -6.6671 2.00000
186 -6.6640 2.00000
187 -6.6373 2.00000
188 -6.6164 2.00000
189 -6.5667 2.00000
190 -6.5493 2.00000
191 -6.5014 2.00000
192 -6.4554 2.00000
193 -6.4347 2.00000
194 -6.4178 2.00000
195 -6.3751 2.00000
196 -6.3574 2.00000
197 -6.3529 2.00000
198 -6.3333 2.00000
199 -6.3141 2.00000
200 -6.2678 2.00000
201 -6.2489 2.00000
202 -6.2035 2.00000
203 -6.1719 2.00000
204 -6.1574 2.00000
205 -6.1230 2.00000
206 -6.1025 2.00000
207 -6.0845 2.00000
208 -6.0738 2.00000
209 -6.0280 2.00000
210 -6.0011 2.00000
211 -5.9812 2.00000
212 -5.9711 2.00000
213 -5.9263 2.00000
214 -5.9184 2.00000
215 -5.8919 2.00000
216 -5.8838 2.00000
217 -5.8677 2.00000
218 -5.8444 2.00000
219 -5.8263 2.00000
220 -5.8017 2.00000
221 -5.7756 2.00000
222 -5.7473 2.00000
223 -5.7290 2.00000
224 -5.6868 2.00000
225 -5.6692 2.00000
226 -5.6588 2.00000
227 -5.6149 2.00000
228 -5.5928 2.00000
229 -5.5515 2.00000
230 -5.5271 2.00000
231 -5.5074 2.00000
232 -5.4948 2.00000
233 -5.4933 2.00000
234 -5.4370 2.00000
235 -5.4264 2.00000
236 -5.3762 2.00000
237 -5.3546 2.00000
238 -5.3320 2.00000
239 -5.3024 2.00000
240 -5.2829 2.00000
241 -5.2609 2.00000
242 -5.2296 2.00000
243 -5.2158 2.00000
244 -5.1859 2.00000
245 -5.1651 2.00000
246 -5.1534 2.00000
247 -5.0944 2.00000
248 -5.0807 2.00000
249 -5.0687 2.00000
250 -5.0568 2.00000
251 -5.0313 2.00000
252 -4.9872 2.00000
253 -4.9548 2.00000
254 -4.9400 2.00000
255 -4.9115 2.00000
256 -4.8929 2.00000
257 -4.8278 2.00000
258 -4.8180 2.00000
259 -4.7913 2.00000
260 -4.7587 2.00000
261 -4.7471 2.00000
262 -4.7091 2.00000
263 -4.6686 2.00000
264 -4.6177 2.00000
265 -4.6045 2.00000
266 -4.5367 2.00000
267 -4.4635 2.00000
268 -4.3738 2.00000
269 -4.3242 2.00000
270 -4.2913 2.00000
271 -4.2668 2.00000
272 -4.1246 2.00000
273 -4.1206 2.00000
274 -4.0873 2.00000
275 -4.0584 2.00000
276 -3.9706 2.00000
277 -3.9661 2.00000
278 -3.8423 2.00000
279 -3.7897 2.00000
280 -3.6851 2.00000
281 -3.5776 2.00000
282 -3.5369 2.00000
283 -3.4318 2.00000
284 -3.4161 2.00000
285 -3.4016 2.00000
286 -3.3861 2.00000
287 -3.2520 2.00000
288 -3.1120 2.00000
289 -3.0422 2.00000
290 -2.9646 2.00000
291 -2.9131 2.00000
292 -2.8805 2.00000
293 -2.8471 2.00000
294 -2.8441 2.00000
295 -2.8261 2.00000
296 -2.7890 2.00000
297 -2.7597 2.00000
298 -2.7297 2.00000
299 -2.7193 2.00000
300 -2.6576 2.00000
301 -2.6093 2.00000
302 -2.6046 2.00000
303 -2.5777 2.00000
304 -2.5373 2.00000
305 -2.4910 2.00000
306 -2.4702 2.00000
307 -2.4511 2.00000
308 -2.3690 2.00000
309 -2.3552 2.00000
310 -2.3490 2.00000
311 -2.3318 2.00000
312 -2.2991 2.00000
313 -2.2759 2.00000
314 -2.2674 2.00000
315 -2.2117 2.00000
316 -2.1970 2.00000
317 -2.1671 2.00000
318 -2.0520 2.00000
319 -1.9668 2.00000
320 -1.9174 2.00000
321 -1.8744 2.00000
322 -1.8396 2.00000
323 -1.8283 2.00000
324 -1.7937 2.00000
325 -1.7826 2.00000
326 -1.7689 2.00000
327 -1.7530 2.00000
328 -1.7218 2.00000
329 -1.6618 2.00000
330 -1.6236 2.00000
331 -1.6177 2.00000
332 -1.5381 2.00000
333 -1.5259 2.00000
334 -1.4818 2.00000
335 -1.4766 2.00000
336 -1.4468 2.00000
337 -1.4284 2.00000
338 -1.3895 2.00000
339 -1.3775 2.00000
340 -1.2947 2.00000
341 -1.1859 2.00000
342 -0.8811 2.00203
343 -0.7061 2.04114
344 -0.6293 2.07030
345 -0.5326 1.97329
346 -0.5133 1.91324
347 0.5087 -0.00000
348 0.6157 -0.00000
349 0.8120 -0.00000
350 0.8716 -0.00000
351 1.0486 -0.00000
352 1.1779 -0.00000
353 1.6296 -0.00000
354 1.6431 -0.00000
355 1.7930 -0.00000
356 1.8170 -0.00000
357 1.8681 -0.00000
358 1.9365 -0.00000
359 1.9510 -0.00000
360 2.1383 -0.00000
361 2.2018 -0.00000
362 2.7054 -0.00000
363 2.9441 -0.00000
364 3.0383 -0.00000
365 3.0497 -0.00000
366 3.1004 -0.00000
367 3.1912 -0.00000
368 3.2125 -0.00000
369 3.2492 -0.00000
370 3.3309 -0.00000
371 3.3454 -0.00000
372 3.3819 -0.00000
373 3.4096 -0.00000
374 3.4980 -0.00000
375 3.5689 -0.00000
376 3.5732 -0.00000
377 3.6129 -0.00000
378 3.6368 -0.00000
379 3.7139 -0.00000
380 3.8024 -0.00000
381 3.8399 -0.00000
382 4.0174 -0.00000
383 4.1004 -0.00000
384 4.2002 -0.00000
385 4.4285 -0.00000
386 4.5926 -0.00000
387 4.6220 -0.00000
388 4.6541 -0.00000
389 4.6760 -0.00000
390 4.6941 -0.00000
391 4.7492 -0.00000
392 4.7804 -0.00000
393 4.8210 -0.00000
394 4.8475 -0.00000
395 4.8930 -0.00000
396 4.9656 0.00000
397 4.9827 0.00000
398 5.0101 0.00000
399 5.0303 0.00000
400 5.0560 0.00000
401 5.0731 0.00000
402 5.1215 0.00000
403 5.1318 0.00000
404 5.1632 0.00000
405 5.2477 0.00000
406 5.2765 0.00000
407 5.4035 0.00000
408 5.4515 0.00000
409 5.4999 0.00000
410 5.5629 0.00000
411 5.6378 0.00000
412 5.6998 0.00000
413 5.7375 0.00000
414 5.8318 0.00000
415 5.9063 0.00000
416 5.9794 0.00000
417 6.0184 0.00000
418 6.1160 0.00000
419 6.1835 0.00000
420 6.2063 0.00000
421 6.2504 0.00000
422 6.3072 0.00000
423 6.3570 0.00000
424 6.3913 0.00000
425 6.4030 0.00000
426 6.4624 0.00000
427 6.5457 0.00000
428 6.5936 0.00000
429 6.6282 0.00000
430 6.7031 0.00000
431 6.7305 0.00000
432 6.7473 0.00000
433 6.7643 0.00000
434 6.8128 0.00000
435 6.8234 0.00000
436 6.8799 0.00000
437 6.9169 0.00000
438 6.9474 0.00000
439 6.9696 0.00000
440 7.0192 0.00000
441 7.0341 0.00000
442 7.0619 0.00000
443 7.1107 0.00000
444 7.1630 0.00000
445 7.1717 0.00000
446 7.2048 0.00000
447 7.2271 0.00000
448 7.2558 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.126 -4.359 -0.454 -0.030 -0.316 -0.106 -0.003 -0.070
-4.359 2.234 0.287 0.051 0.241 0.067 0.003 0.046
-0.454 0.287 1.887 -0.199 0.247 0.204 -0.039 0.035
-0.030 0.051 -0.199 1.398 0.208 -0.039 0.119 0.027
-0.316 0.241 0.247 0.208 1.528 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3819.30456 76.16620 -2990.25851 -213.94709 2268.12463 1114.52619
Hartree 5990.78472 9647.23401 6509.34490 -329.48958 1151.56741 204.67422
E(xc) -2772.48141 -2774.36160 -2772.12759 0.96821 5.87074 4.88036
Local -10806.21354-18450.34540-12212.31282 569.55417 -3347.09537 -1239.81874
n-local -1259.98402 -1258.71269 -1257.76656 -8.01860 0.15267 -5.21393
augment 137.07471 139.35789 140.83180 -0.36350 2.27028 0.25805
Kinetic 11610.11996 11704.06349 11661.97806 -17.60724 -84.24048 -74.80105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7050522 -16.2990188 -20.0116397 1.0963808 -3.3501327 4.5051007
in kB -12.9156599 -10.6831782 -13.1166124 0.7186219 -2.1958417 2.9528645
external PRESSURE = -12.2384835 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.137E+02 -.765E+02 0.527E+02 0.148E+02 0.788E+02 -.355E+01 -.114E+01 -.227E+01 -.188E-02 -.137E-02 -.504E-03
-.558E+02 0.704E+02 -.959E+02 0.564E+02 -.710E+02 0.965E+02 -.520E+00 0.648E+00 -.573E+00 -.113E-02 -.295E-02 -.862E-03
-.515E+02 -.253E+02 -.192E+02 0.521E+02 0.263E+02 0.190E+02 -.600E+00 -.107E+01 0.216E+00 -.173E-02 -.362E-04 -.122E-02
-.291E+02 -.334E+01 -.392E+01 0.326E+02 0.420E+01 0.656E+01 -.355E+01 -.849E+00 -.263E+01 -.417E-03 0.121E-02 0.112E-02
-.540E+02 -.756E+02 -.556E+01 0.542E+02 0.790E+02 0.391E+01 -.167E+00 -.341E+01 0.166E+01 0.890E-03 0.326E-02 0.147E-03
-.591E+02 -.775E+01 0.184E+01 0.585E+02 0.823E+01 -.298E+01 0.526E+00 -.467E+00 0.114E+01 0.535E-03 0.122E-02 -.104E-02
-.395E+02 0.109E+03 -.436E+02 0.391E+02 -.110E+03 0.433E+02 0.446E+00 0.109E+01 0.260E+00 0.497E-03 -.110E-02 -.138E-02
-.357E+02 0.149E+03 -.124E+03 0.355E+02 -.151E+03 0.126E+03 0.258E+00 0.294E+01 -.117E+01 -.451E-03 -.342E-02 -.108E-02
-.933E+01 0.689E+02 0.267E+02 0.681E+01 -.697E+02 -.301E+02 0.251E+01 0.790E+00 0.347E+01 0.101E-02 -.282E-02 -.236E-02
-.440E+02 0.233E+02 0.217E+02 0.411E+02 -.253E+02 -.246E+02 0.288E+01 0.196E+01 0.287E+01 0.182E-02 0.241E-02 -.159E-03
-.332E+02 0.230E+02 0.868E+01 0.345E+02 -.205E+02 -.314E+01 -.131E+01 -.252E+01 -.553E+01 0.669E-03 0.614E-03 -.529E-03
-.968E+02 -.435E+02 0.117E+03 0.983E+02 0.441E+02 -.118E+03 -.153E+01 -.685E+00 0.129E+01 0.137E-02 0.156E-02 -.145E-02
-.607E+02 -.900E+02 0.921E+02 0.626E+02 0.915E+02 -.927E+02 -.194E+01 -.145E+01 0.614E+00 0.147E-02 0.133E-02 0.161E-02
0.362E+02 -.358E+01 0.101E+03 -.363E+02 0.321E+00 -.108E+03 0.104E+00 0.325E+01 0.673E+01 0.291E-02 0.707E-03 0.715E-03
0.147E+03 0.605E+02 -.500E+01 -.148E+03 -.611E+02 0.604E+01 0.135E+01 0.617E+00 -.106E+01 -.358E-05 -.159E-02 0.236E-03
0.129E+03 0.995E+02 0.469E+01 -.130E+03 -.100E+03 -.467E+01 0.146E+01 0.902E+00 -.656E-02 -.773E-03 -.736E-03 0.347E-03
-.130E+02 -.719E+02 0.713E+02 0.166E+02 0.785E+02 -.696E+02 -.362E+01 -.654E+01 -.172E+01 0.110E-02 -.236E-02 0.150E-02
-.103E+03 0.936E+01 0.626E+02 0.105E+03 -.110E+02 -.629E+02 -.195E+01 0.160E+01 0.268E+00 0.182E-02 -.201E-02 -.378E-04
-.140E+03 -.171E+02 0.233E+02 0.142E+03 0.166E+02 -.236E+02 -.224E+01 0.408E+00 0.324E+00 0.127E-02 -.655E-03 -.209E-02
-.264E+02 -.283E+01 0.364E+02 0.239E+02 -.251E+01 -.396E+02 0.252E+01 0.534E+01 0.315E+01 -.483E-03 0.141E-03 -.174E-02
0.621E+02 -.838E+02 0.128E+02 -.636E+02 0.846E+02 -.121E+02 0.142E+01 -.816E+00 -.727E+00 -.819E-03 0.105E-02 -.112E-02
0.915E+02 -.601E+02 0.640E+02 -.935E+02 0.601E+02 -.641E+02 0.200E+01 -.499E-01 0.500E-01 -.132E-02 0.971E-03 0.126E-02
-.336E+02 -.167E+02 -.255E+02 0.345E+02 0.202E+02 0.278E+02 -.909E+00 -.354E+01 -.233E+01 0.312E-03 -.172E-02 -.135E-02
-.428E+02 0.291E+02 -.465E+02 0.438E+02 -.290E+02 0.475E+02 -.956E+00 -.314E-01 -.911E+00 -.113E-02 0.208E-03 0.761E-03
0.351E+02 -.467E+02 -.111E+02 -.355E+02 0.478E+02 0.114E+02 0.475E+00 -.109E+01 -.345E+00 -.823E-03 -.712E-03 0.150E-02
-.295E+02 -.304E+02 -.228E+02 0.310E+02 0.333E+02 0.258E+02 -.156E+01 -.295E+01 -.297E+01 -.130E-02 -.192E-02 -.189E-02
0.106E+03 -.641E+02 -.302E+01 -.108E+03 0.659E+02 0.175E+01 0.232E+01 -.179E+01 0.128E+01 -.190E-02 0.371E-03 0.175E-02
0.985E+02 -.193E+02 -.289E+02 -.994E+02 0.193E+02 0.281E+02 0.895E+00 0.128E-02 0.762E+00 -.153E-02 0.147E-02 0.204E-02
0.290E+02 0.527E+02 -.659E+02 -.286E+02 -.540E+02 0.658E+02 -.398E+00 0.125E+01 0.122E+00 -.492E-03 -.761E-04 0.224E-02
-.468E+02 0.830E+02 -.773E+02 0.493E+02 -.851E+02 0.790E+02 -.247E+01 0.215E+01 -.168E+01 0.109E-03 -.193E-03 0.143E-02
0.832E+02 0.261E+02 -.411E+02 -.852E+02 -.291E+02 0.386E+02 0.204E+01 0.297E+01 0.248E+01 0.102E-03 0.190E-02 0.311E-02
0.646E+02 0.185E+02 -.501E+02 -.658E+02 -.222E+02 0.483E+02 0.125E+01 0.372E+01 0.174E+01 0.178E-04 0.227E-02 0.281E-02
0.789E+02 -.551E+02 -.595E+02 -.747E+02 0.606E+02 0.604E+02 -.418E+01 -.550E+01 -.884E+00 -.240E-02 0.248E-02 0.717E-03
0.265E+02 0.604E+02 -.142E+03 -.261E+02 -.617E+02 0.145E+03 -.413E+00 0.134E+01 -.252E+01 0.287E-03 0.123E-02 0.202E-02
-.402E+02 0.552E+02 -.125E+03 0.412E+02 -.557E+02 0.127E+03 -.106E+01 0.467E+00 -.147E+01 0.803E-03 0.894E-03 0.142E-02
0.707E+02 0.128E+02 -.338E+01 -.761E+02 -.175E+02 0.312E+01 0.539E+01 0.470E+01 0.255E+00 0.791E-03 0.198E-02 0.127E-02
0.116E+03 -.856E+02 0.767E+02 -.117E+03 0.882E+02 -.789E+02 0.639E+00 -.263E+01 0.219E+01 -.116E-02 0.236E-02 0.122E-02
0.135E+03 -.799E+02 0.648E+02 -.136E+03 0.808E+02 -.668E+02 0.107E+01 -.970E+00 0.206E+01 -.315E-02 0.105E-02 0.273E-02
-.422E+02 -.759E+01 -.550E+02 0.439E+02 0.981E+01 0.614E+02 -.169E+01 -.223E+01 -.639E+01 0.364E-03 0.142E-02 -.427E-03
-.163E+03 0.381E+01 0.239E+01 0.165E+03 -.446E+01 -.354E+01 -.203E+01 0.643E+00 0.113E+01 -.149E-02 0.206E-02 -.826E-03
-.189E+03 -.173E+02 -.243E+02 0.191E+03 0.170E+02 0.244E+02 -.218E+01 0.378E+00 -.133E+00 -.251E-02 0.118E-02 -.147E-02
-.771E+02 -.292E+02 0.195E+02 0.764E+02 0.282E+02 -.260E+02 0.695E+00 0.101E+01 0.650E+01 -.210E-02 -.262E-03 -.138E-02
0.798E+02 -.499E+02 -.396E+02 -.812E+02 0.504E+02 0.403E+02 0.140E+01 -.502E+00 -.655E+00 -.386E-03 -.196E-03 -.130E-03
0.129E+03 -.900E+01 -.149E+02 -.131E+03 0.923E+01 0.146E+02 0.213E+01 -.240E+00 0.303E+00 0.671E-03 0.124E-02 0.751E-03
-.298E+02 -.881E+01 -.353E+02 0.295E+02 0.108E+02 0.392E+02 0.251E+00 -.200E+01 -.388E+01 -.745E-03 -.405E-03 -.237E-02
0.483E+02 0.297E+02 0.826E+01 -.492E+02 -.300E+02 -.726E+01 0.828E+00 0.286E+00 -.985E+00 -.130E-02 -.463E-03 -.397E-03
-.517E+02 -.613E+02 0.583E+02 0.523E+02 0.623E+02 -.579E+02 -.642E+00 -.980E+00 -.463E+00 -.178E-02 -.588E-03 0.180E-03
-.401E+02 -.481E+02 0.124E+02 0.393E+02 0.488E+02 -.837E+01 0.754E+00 -.686E+00 -.407E+01 -.158E-02 0.116E-02 0.131E-02
-.101E+03 -.793E+02 0.990E+02 0.104E+03 0.811E+02 -.991E+02 -.242E+01 -.185E+01 0.119E+00 -.101E-02 0.464E-03 0.203E-02
-.191E+02 -.187E+02 0.924E+02 0.199E+02 0.186E+02 -.930E+02 -.760E+00 0.578E-01 0.615E+00 0.111E-03 0.614E-03 -.825E-03
0.114E+03 0.446E+02 0.798E+02 -.115E+03 -.453E+02 -.801E+02 0.911E+00 0.691E+00 0.314E+00 0.658E-04 -.956E-03 -.355E-03
0.138E+03 0.830E+02 0.266E+02 -.140E+03 -.853E+02 -.263E+02 0.256E+01 0.227E+01 -.264E+00 -.215E-02 -.947E-03 -.130E-02
0.739E+02 0.293E+02 0.631E+02 -.726E+02 -.305E+02 -.667E+02 -.121E+01 0.116E+01 0.359E+01 0.400E-03 -.225E-02 -.129E-02
-.180E+02 -.444E+02 0.135E+02 0.170E+02 0.478E+02 -.180E+02 0.101E+01 -.341E+01 0.452E+01 0.103E-02 0.527E-03 0.959E-03
0.373E+02 -.159E+02 -.692E+02 -.390E+02 0.176E+02 0.749E+02 0.168E+01 -.175E+01 -.572E+01 0.106E-02 0.167E-02 0.642E-03
0.161E+03 0.213E+02 0.442E+01 -.163E+03 -.220E+02 -.593E+01 0.241E+01 0.729E+00 0.151E+01 0.248E-02 0.875E-03 0.141E-02
0.157E+03 0.152E+02 -.282E+02 -.158E+03 -.158E+02 0.280E+02 0.153E+01 0.609E+00 0.237E+00 0.186E-02 -.101E-02 0.170E-02
-.155E+02 -.388E+02 -.262E+02 0.172E+02 0.370E+02 0.189E+02 -.174E+01 0.179E+01 0.727E+01 0.893E-03 -.867E-03 0.213E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.171E+01 -.713E+00 -.864E+00 0.564E-03 -.262E-03 0.333E-03
-.144E+03 -.393E+02 -.994E+02 0.147E+03 0.390E+02 0.997E+02 -.229E+01 0.275E+00 -.342E+00 0.362E-03 0.158E-02 0.350E-03
0.234E+01 -.261E+02 -.160E+02 -.834E+01 0.296E+02 0.185E+02 0.599E+01 -.347E+01 -.243E+01 0.148E-02 -.128E-02 -.937E-03
0.370E+02 -.375E+02 0.104E+03 -.375E+02 0.380E+02 -.106E+03 0.471E+00 -.539E+00 0.262E+01 0.174E-02 -.183E-02 0.656E-03
0.971E+02 -.623E+02 0.127E+03 -.979E+02 0.633E+02 -.128E+03 0.890E+00 -.933E+00 0.111E+01 0.926E-03 -.347E-02 0.772E-03
0.312E+02 0.402E+02 0.479E+02 -.275E+02 -.441E+02 -.510E+02 -.364E+01 0.388E+01 0.305E+01 0.869E-04 -.358E-02 0.531E-03
-.168E+02 0.500E+02 -.114E+03 0.167E+02 -.498E+02 0.115E+03 0.279E-01 -.203E+00 -.923E+00 -.803E-03 -.200E-02 -.679E-03
-.757E+02 0.535E+02 -.947E+02 0.767E+02 -.543E+02 0.958E+02 -.984E+00 0.797E+00 -.114E+01 0.536E-03 -.136E-02 0.170E-03
0.553E+02 -.191E+01 0.405E+02 -.570E+02 0.461E+01 -.376E+02 0.165E+01 -.269E+01 -.282E+01 0.260E-02 -.337E-02 -.204E-02
0.825E+02 0.513E+02 0.434E+02 -.836E+02 -.518E+02 -.430E+02 0.109E+01 0.560E+00 -.412E+00 0.352E-03 -.176E-02 -.382E-03
-.305E+02 -.227E+02 0.200E+02 0.306E+02 0.236E+02 -.194E+02 -.170E+00 -.955E+00 -.661E+00 0.160E-02 -.285E-03 -.949E-04
0.395E+02 -.973E+01 0.205E+02 -.419E+02 0.115E+02 -.174E+02 0.242E+01 -.175E+01 -.307E+01 0.161E-02 -.120E-02 -.102E-02
-.116E+03 -.441E+02 -.433E+01 0.119E+03 0.462E+02 0.426E+01 -.265E+01 -.210E+01 0.740E-01 0.240E-02 0.155E-02 0.636E-03
-.797E+02 0.187E+02 -.185E+02 0.808E+02 -.185E+02 0.181E+02 -.107E+01 -.257E+00 0.349E+00 0.198E-02 -.525E-03 0.810E-03
0.583E+02 0.921E+02 0.326E+00 -.588E+02 -.929E+02 -.106E+01 0.574E+00 0.761E+00 0.733E+00 0.255E-02 -.636E-03 0.115E-02
0.139E+03 0.960E+02 0.386E+02 -.141E+03 -.978E+02 -.389E+02 0.239E+01 0.176E+01 0.199E+00 0.783E-03 -.301E-02 -.193E-03
-.727E+01 0.750E+02 0.315E+01 0.972E+01 -.772E+02 -.584E+01 -.246E+01 0.225E+01 0.269E+01 0.134E-02 0.327E-03 0.102E-02
-.525E+02 0.450E+02 -.421E+02 0.537E+02 -.479E+02 0.391E+02 -.119E+01 0.289E+01 0.293E+01 0.115E-02 0.212E-02 0.310E-02
-.193E+02 0.102E+01 -.745E+02 0.163E+02 0.430E+01 0.766E+02 0.296E+01 -.533E+01 -.211E+01 -.600E-03 0.181E-02 0.177E-02
0.765E+02 0.651E+02 0.533E+02 -.783E+02 -.667E+02 -.548E+02 0.176E+01 0.162E+01 0.148E+01 0.152E-02 0.251E-02 0.267E-02
0.714E+02 0.624E+02 0.146E+02 -.735E+02 -.632E+02 -.149E+02 0.209E+01 0.825E+00 0.334E+00 -.102E-02 0.430E-02 0.184E-02
-.752E+02 0.335E+02 -.643E+02 0.785E+02 -.401E+02 0.630E+02 -.327E+01 0.658E+01 0.133E+01 -.137E-02 0.228E-02 0.107E-02
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.666E+02 0.145E+03 -.170E+01 -.117E+01 -.876E+00 0.193E-02 0.242E-02 0.294E-02
-.155E+03 -.239E+02 -.147E+03 0.157E+03 0.240E+02 0.148E+03 -.256E+01 -.967E-01 -.147E+01 0.828E-03 0.428E-02 0.350E-02
-.476E+02 -.546E+02 0.335E+02 0.446E+02 0.544E+02 -.374E+02 0.298E+01 0.138E+00 0.392E+01 -.129E-02 0.345E-04 -.105E-02
0.734E+00 -.710E+02 -.461E+02 -.671E-01 0.722E+02 0.481E+02 -.648E+00 -.122E+01 -.205E+01 0.137E-03 -.529E-04 -.259E-02
0.118E+03 0.176E+01 0.130E+02 -.120E+03 -.286E+01 -.122E+02 0.201E+01 0.109E+01 -.759E+00 0.166E-03 -.651E-04 -.953E-03
-.224E+02 0.851E+01 0.831E+02 0.261E+02 -.120E+02 -.795E+02 -.370E+01 0.348E+01 -.362E+01 -.875E-03 -.329E-03 -.333E-03
-.839E+02 -.704E+02 0.156E+03 0.855E+02 0.710E+02 -.158E+03 -.161E+01 -.604E+00 0.142E+01 -.157E-02 0.236E-03 -.365E-03
-.135E+03 -.556E+02 0.682E+02 0.138E+03 0.554E+02 -.683E+02 -.319E+01 0.158E+00 0.129E+00 -.148E-02 -.844E-03 0.172E-02
0.409E+02 -.234E+02 0.551E+02 -.415E+02 0.278E+02 -.575E+02 0.554E+00 -.440E+01 0.248E+01 -.457E-03 0.123E-02 -.263E-02
0.951E+01 -.262E+02 -.194E+02 -.102E+02 0.277E+02 0.194E+02 0.702E+00 -.152E+01 0.387E-01 -.480E-03 0.437E-03 -.976E-03
-.760E+02 0.736E+01 0.111E+03 0.761E+02 -.649E+01 -.112E+03 -.719E-01 -.890E+00 0.137E+01 0.358E-04 -.451E-04 -.187E-02
-.154E+02 -.254E+02 0.970E+02 0.131E+02 0.295E+02 -.986E+02 0.231E+01 -.401E+01 0.158E+01 0.432E-03 0.200E-03 -.234E-03
-.132E+03 0.545E+02 0.167E+03 0.133E+03 -.551E+02 -.170E+03 -.883E+00 0.608E+00 0.297E+01 0.168E-03 -.116E-02 0.788E-03
-.105E+03 0.534E+02 0.799E+02 0.106E+03 -.541E+02 -.806E+02 -.522E+00 0.740E+00 0.720E+00 -.512E-03 0.171E-02 -.418E-03
-.451E+02 -.284E+01 -.800E+02 0.454E+02 0.253E+01 0.808E+02 -.220E+00 0.324E+00 -.824E+00 -.497E-03 0.175E-02 -.101E-02
0.238E+02 -.378E+02 -.136E+03 -.254E+02 0.387E+02 0.138E+03 0.161E+01 -.899E+00 -.268E+01 -.674E-03 0.418E-03 -.198E-02
-.177E+02 0.206E+02 -.455E+02 0.199E+02 -.243E+02 0.466E+02 -.227E+01 0.361E+01 -.113E+01 0.845E-03 0.140E-02 -.984E-03
-.285E+02 0.706E+02 0.373E+02 0.310E+02 -.736E+02 -.350E+02 -.254E+01 0.305E+01 -.233E+01 0.203E-02 -.883E-03 0.187E-02
0.405E+02 -.339E+02 0.622E+02 -.437E+02 0.389E+02 -.646E+02 0.316E+01 -.491E+01 0.233E+01 0.378E-03 -.135E-04 0.178E-02
0.660E+02 0.828E+02 0.157E+03 -.666E+02 -.844E+02 -.158E+03 0.602E+00 0.164E+01 0.112E+01 -.391E-04 0.135E-02 -.885E-04
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.484E+02 -.163E+03 0.998E+00 0.843E+00 0.174E+01 0.130E-02 -.464E-03 -.285E-03
0.186E+02 0.141E+02 0.301E+02 -.143E+02 -.196E+02 -.288E+02 -.432E+01 0.551E+01 -.132E+01 0.658E-03 0.974E-03 0.623E-03
-.861E+01 -.111E+03 -.662E+02 0.893E+01 0.113E+03 0.675E+02 -.303E+00 -.189E+01 -.126E+01 -.875E-03 -.653E-03 -.891E-03
-.450E+02 -.963E+02 -.718E+02 0.459E+02 0.970E+02 0.731E+02 -.920E+00 -.691E+00 -.137E+01 -.455E-03 -.974E-03 0.102E-02
0.632E+02 -.450E+01 0.323E+02 -.673E+02 0.642E+01 -.388E+02 0.404E+01 -.192E+01 0.649E+01 0.972E-03 -.121E-02 0.701E-03
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.187E+01 -.991E+00 -.189E+01 0.876E-03 -.177E-02 0.450E-03
0.108E+03 -.738E+02 -.424E+02 -.109E+03 0.745E+02 0.421E+02 0.971E+00 -.690E+00 0.330E+00 0.176E-02 -.284E-02 0.919E-03
0.450E+02 -.432E+02 0.299E+02 -.463E+02 0.441E+02 -.317E+02 0.129E+01 -.849E+00 0.179E+01 0.215E-02 -.140E-02 0.208E-02
-.272E+02 0.448E+02 0.585E+02 0.269E+02 -.446E+02 -.596E+02 0.316E+00 -.221E+00 0.110E+01 -.144E-03 -.195E-03 0.221E-02
-.611E+02 0.709E+02 0.537E+02 0.622E+02 -.714E+02 -.550E+02 -.107E+01 0.464E+00 0.124E+01 0.550E-03 -.715E-03 0.171E-02
0.108E+03 0.526E+01 0.641E+02 -.113E+03 -.511E+01 -.656E+02 0.491E+01 -.141E+00 0.151E+01 -.581E-02 -.502E-02 -.611E-03
-.129E+03 0.353E+02 -.931E+01 0.137E+03 -.364E+02 0.827E+01 -.825E+01 0.115E+01 0.104E+01 0.479E-02 0.191E-02 -.142E-02
-.407E+02 0.391E+02 0.506E+02 0.425E+02 -.408E+02 -.536E+02 -.178E+01 0.162E+01 0.308E+01 -.176E-02 -.467E-03 -.386E-02
0.824E+02 -.722E+02 -.121E+03 -.835E+02 0.748E+02 0.125E+03 0.108E+01 -.252E+01 -.472E+01 -.214E-02 0.406E-02 0.370E-02
-.971E+02 -.145E+02 0.728E+02 0.101E+03 0.135E+02 -.752E+02 -.351E+01 0.104E+01 0.237E+01 -.369E-02 -.446E-02 -.754E-03
0.706E+02 0.195E+01 -.741E+02 -.690E+02 -.339E+01 0.761E+02 -.160E+01 0.144E+01 -.201E+01 0.200E-02 0.370E-02 0.116E-02
0.311E+02 0.626E+02 0.117E+03 -.328E+02 -.643E+02 -.121E+03 0.172E+01 0.174E+01 0.359E+01 -.150E-02 -.357E-02 -.207E-02
-.151E+00 0.213E+02 -.135E+03 0.534E+00 -.218E+02 0.140E+03 -.387E+00 0.497E+00 -.541E+01 0.207E-02 0.229E-02 0.421E-02
0.113E+02 0.896E+02 0.831E+02 -.143E+02 -.965E+02 -.854E+02 0.304E+01 0.690E+01 0.234E+01 0.118E-02 0.134E-02 0.648E-03
0.651E+02 -.278E+02 0.683E+02 -.661E+02 0.283E+02 -.701E+02 0.105E+01 -.582E+00 0.175E+01 -.115E-04 0.112E-03 0.855E-03
0.134E+03 0.865E+01 0.206E+02 -.159E+03 -.237E+02 0.941E+01 0.246E+02 0.151E+02 -.300E+02 0.503E-02 0.113E-03 0.105E-01
0.638E+02 0.173E+03 -.168E+03 -.835E+02 -.223E+03 0.180E+03 0.197E+02 0.499E+02 -.123E+02 -.150E-01 -.216E-01 0.211E-02
0.722E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.153E-02 0.964E-02 -.735E-03
-.273E+02 0.284E+03 -.140E+03 0.364E+02 -.328E+03 0.174E+03 -.909E+01 0.434E+02 -.344E+02 0.546E-03 -.172E-01 -.115E-01
-.169E+03 -.276E+03 0.211E+02 0.183E+03 0.330E+03 -.285E+02 -.139E+02 -.534E+02 0.738E+01 0.896E-02 0.257E-01 0.464E-02
-.640E+02 -.227E+02 0.104E+03 0.841E+02 0.350E+02 -.142E+03 -.200E+02 -.123E+02 0.374E+02 0.663E-02 0.539E-02 0.155E-02
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.161E+02 0.609E-02 -.118E-01 -.697E-02
0.158E+03 -.622E+02 0.176E+03 -.196E+03 0.788E+02 -.213E+03 0.381E+02 -.166E+02 0.363E+02 -.606E-02 -.238E-02 -.915E-02
-.117E+03 0.817E+02 -.250E+03 0.159E+03 -.993E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.515E-02 0.912E-02 0.971E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.910E+01 0.123E-03 0.908E-02 0.915E-02
-.156E+03 -.257E+02 -.142E+03 0.187E+03 0.178E+02 0.170E+03 -.311E+02 0.795E+01 -.278E+02 0.651E-02 -.353E-02 -.153E-02
-.243E+02 0.216E+03 0.106E+02 -.234E+01 -.262E+03 -.206E+02 0.266E+02 0.461E+02 0.997E+01 -.330E-02 -.835E-02 -.153E-01
-.246E+03 -.248E+03 0.179E+03 0.284E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 -.797E-02 0.203E-02 0.909E-02
0.345E+03 0.132E+03 0.774E+01 -.395E+03 -.152E+03 0.210E+01 0.501E+02 0.200E+02 -.983E+01 0.107E-01 -.979E-02 -.549E-02
-.252E+03 -.996E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.313E+02 -.393E+01 -.410E+02 0.130E-02 0.936E-03 0.320E-02
-.213E+03 -.569E+02 -.192E+03 0.234E+03 0.832E+02 0.217E+03 -.211E+02 -.263E+02 -.247E+02 -.505E-02 0.122E-01 -.240E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.443E+02 0.132E+02 0.737E-02 -.152E-01 -.627E-02
-.111E+03 -.659E+02 0.196E+03 0.155E+03 0.912E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 -.432E-02 -.857E-02 0.154E-03
0.218E+03 0.158E+03 0.164E+02 -.269E+03 -.177E+03 -.717E+01 0.506E+02 0.186E+02 -.924E+01 0.851E-02 0.440E-03 -.416E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.158E+02 -.109E-03 0.709E-02 0.102E-01
0.113E+03 -.984E+02 -.973E+02 -.122E+03 0.126E+03 0.131E+03 0.843E+01 -.276E+02 -.332E+02 0.783E-03 -.692E-02 -.361E-02
0.219E+03 0.533E+02 -.135E+03 -.244E+03 -.637E+02 0.181E+03 0.256E+02 0.104E+02 -.454E+02 -.216E-02 0.136E-01 -.243E-01
-.227E+03 0.105E+03 0.315E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.258E+02 0.371E+02 0.515E-02 -.416E-02 0.637E-02
0.883E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.315E+03 0.240E+02 -.270E+02 -.411E+02 -.132E-02 0.119E-01 0.146E-02
-.110E+02 0.830E+02 0.274E+03 0.178E+02 -.826E+02 -.330E+03 -.685E+01 -.373E+00 0.559E+02 0.975E-02 -.145E-01 0.175E-01
-.103E+02 -.422E+02 0.202E+01 0.106E+02 0.477E+02 -.427E+01 -.207E+00 -.555E+01 0.227E+01 0.508E-04 0.112E-02 0.131E-03
-.429E+01 0.563E+02 -.475E+02 0.377E+01 -.616E+02 0.500E+02 0.519E+00 0.536E+01 -.244E+01 -.507E-03 -.142E-02 -.207E-03
-.421E+02 -.144E+02 0.544E+02 0.455E+02 0.158E+02 -.589E+02 -.340E+01 -.150E+01 0.455E+01 0.429E-03 0.726E-03 -.726E-03
-.241E+02 -.428E+02 0.186E+02 0.279E+02 0.472E+02 -.182E+02 -.382E+01 -.442E+01 -.457E+00 0.693E-03 0.929E-03 0.525E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.241E+02 0.362E+01 0.114E+01 -.435E+01 -.430E-03 -.332E-03 0.320E-04
0.564E+02 0.469E+02 -.255E+01 -.604E+02 -.512E+02 0.199E+01 0.393E+01 0.427E+01 0.568E+00 -.655E-03 -.381E-03 -.382E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.361E+01 0.432E+01 0.180E+01 0.611E-03 -.392E-03 -.159E-03
-.639E+02 -.513E+01 -.114E+01 0.697E+02 0.532E+01 0.168E+01 -.585E+01 -.192E+00 -.523E+00 0.604E-03 -.544E-03 -.647E-03
0.289E+02 -.353E+02 -.111E+02 -.323E+02 0.395E+02 0.134E+02 0.336E+01 -.422E+01 -.225E+01 -.450E-03 0.398E-03 -.924E-04
0.440E+02 0.103E+01 0.174E+02 -.498E+02 -.184E+01 -.174E+02 0.579E+01 0.811E+00 0.141E-01 -.451E-03 0.225E-03 0.800E-04
0.399E+02 -.227E+02 0.222E+01 -.440E+02 0.260E+02 -.476E+01 0.416E+01 -.335E+01 0.253E+01 -.286E-03 -.220E-04 0.268E-03
-.237E+02 0.309E+02 -.249E+02 0.280E+02 -.342E+02 0.274E+02 -.428E+01 0.328E+01 -.251E+01 0.485E-03 -.243E-03 0.355E-03
-.265E+01 0.382E+02 -.614E+02 0.278E+01 -.427E+02 0.654E+02 -.138E+00 0.449E+01 -.398E+01 0.274E-03 -.512E-04 0.589E-03
-.433E+02 0.232E+02 -.558E+02 0.474E+02 -.235E+02 0.599E+02 -.408E+01 0.236E+00 -.415E+01 0.278E-03 0.537E-03 0.390E-03
0.326E+02 -.247E+02 0.331E+02 -.329E+02 0.294E+02 -.368E+02 0.279E+00 -.470E+01 0.371E+01 -.302E-03 0.455E-03 -.135E-03
0.406E+02 -.272E+02 0.346E+02 -.450E+02 0.278E+02 -.386E+02 0.439E+01 -.592E+00 0.392E+01 -.804E-03 0.298E-03 0.309E-03
-.562E+02 0.225E+01 0.156E+02 0.605E+02 -.363E+01 -.193E+02 -.433E+01 0.138E+01 0.370E+01 -.415E-03 0.592E-03 -.197E-04
-.711E+02 -.896E+01 -.118E+02 0.767E+02 0.916E+01 0.135E+02 -.561E+01 -.196E+00 -.166E+01 -.346E-03 0.163E-03 -.555E-03
0.452E+02 -.284E+02 -.233E+02 -.496E+02 0.300E+02 0.269E+02 0.433E+01 -.156E+01 -.357E+01 0.538E-04 -.281E-03 0.999E-04
0.751E+02 -.189E+01 0.962E+01 -.807E+02 0.150E+01 -.113E+02 0.559E+01 0.384E+00 0.167E+01 0.219E-03 0.215E-03 -.928E-05
-.519E+02 -.368E+02 0.302E+02 0.566E+02 0.404E+02 -.304E+02 -.469E+01 -.362E+01 0.267E+00 -.238E-03 0.206E-03 0.521E-03
0.483E+02 0.326E+02 -.616E+01 -.530E+02 -.362E+02 0.639E+01 0.468E+01 0.361E+01 -.228E+00 -.373E-03 -.424E-04 -.716E-03
0.655E+02 0.178E+02 0.126E+02 -.697E+02 -.200E+02 -.163E+02 0.417E+01 0.217E+01 0.375E+01 0.524E-03 0.110E-03 0.268E-03
0.653E+02 0.123E+02 -.874E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.236E+00 -.156E+01 0.233E-03 -.191E-03 0.675E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.340E+02 0.533E+02 -.403E+01 -.168E+01 -.383E+01 -.338E-03 -.178E-03 -.591E-04
-.711E+02 -.836E+01 -.314E+02 0.768E+02 0.812E+01 0.301E+02 -.576E+01 0.228E+00 0.133E+01 -.137E-03 0.283E-03 -.102E-04
0.116E+02 -.697E+01 0.421E+02 -.108E+02 0.726E+01 -.480E+02 -.759E+00 -.290E+00 0.589E+01 0.830E-03 -.574E-03 0.266E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.282E+01 0.333E+01 0.303E-04 -.556E-03 -.253E-03
-.174E+01 0.146E+02 -.592E+02 0.128E+01 -.144E+02 0.649E+02 0.462E+00 -.231E+00 -.569E+01 -.149E-03 -.206E-03 -.843E-04
-.374E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.320E+01 0.273E-03 -.234E-03 0.114E-03
-.402E+02 -.251E+02 -.963E+01 0.449E+02 0.287E+02 0.972E+01 -.473E+01 -.360E+01 -.927E-01 0.577E-03 0.719E-03 0.170E-03
0.555E+02 0.318E+02 0.182E+02 -.604E+02 -.352E+02 -.183E+02 0.486E+01 0.338E+01 0.101E+00 -.640E-04 -.883E-03 -.837E-04
0.413E+02 0.310E+02 0.386E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.244E+01 -.198E-03 0.665E-03 0.135E-03
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.283E-01 0.828E+00 -.438E-03 0.106E-02 0.265E-03
-.457E+02 -.331E+02 -.477E+02 0.485E+02 0.373E+02 0.505E+02 -.281E+01 -.427E+01 -.279E+01 -.344E-03 0.460E-03 0.392E-03
-.680E+02 -.689E+01 -.522E+02 0.738E+02 0.622E+01 0.538E+02 -.575E+01 0.653E+00 -.156E+01 0.584E-04 0.102E-02 0.541E-03
0.646E+01 -.261E+02 -.575E+02 -.816E+01 0.278E+02 0.627E+02 0.172E+01 -.165E+01 -.518E+01 -.505E-03 0.340E-03 0.223E-03
0.732E+02 0.116E+02 -.316E-01 -.789E+02 -.124E+02 0.115E+01 0.572E+01 0.801E+00 -.112E+01 0.504E-03 -.323E-03 -.481E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.704E+02 -.152E+01 -.248E+01 0.515E+01 -.568E-03 -.316E-03 0.113E-03
-.411E+02 -.185E+02 0.138E+02 0.469E+02 0.196E+02 -.148E+02 -.577E+01 -.111E+01 0.982E+00 -.322E-03 -.376E-03 0.335E-03
-.406E+02 0.218E+02 0.635E+02 0.429E+02 -.231E+02 -.687E+02 -.231E+01 0.136E+01 0.525E+01 -.961E-04 -.671E-04 0.479E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 -.226E-03 0.596E-03 -.774E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.548E+02 -.581E+02 0.487E-01 0.504E+01 0.300E+01 0.104E-03 0.859E-03 0.174E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.223E+02 -.660E+02 0.353E+01 0.631E+00 0.463E+01 0.759E-03 -.118E-03 0.254E-03
-.182E-01 -.463E+02 -.372E+02 -.959E-01 0.514E+02 0.401E+02 0.118E+00 -.507E+01 -.295E+01 -.674E-04 -.613E-03 -.424E-03
-.276E+02 -.340E+02 -.469E+02 0.310E+02 0.345E+02 0.516E+02 -.334E+01 -.485E+00 -.477E+01 -.406E-03 -.266E-03 -.830E-04
0.378E+02 -.162E+02 -.447E+02 -.399E+02 0.176E+02 0.501E+02 0.208E+01 -.136E+01 -.534E+01 0.447E-03 -.404E-03 -.232E-03
0.439E+02 -.294E+02 -.180E+02 -.488E+02 0.325E+02 0.184E+02 0.484E+01 -.309E+01 -.431E+00 0.146E-03 -.779E-03 0.299E-03
-.143E+02 0.262E+02 0.249E+02 0.165E+02 -.277E+02 -.300E+02 -.222E+01 0.152E+01 0.507E+01 0.761E-04 -.270E-03 0.740E-03
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.386E+02 -.214E+02 -.495E+01 0.292E+01 0.464E+00 -.404E-03 0.860E-04 0.324E-03
0.561E+02 0.238E+01 0.318E+02 -.617E+02 -.423E+01 -.361E+02 0.558E+01 0.185E+01 0.432E+01 -.166E-03 0.543E-06 0.427E-03
0.932E+01 -.180E+02 0.176E+02 -.122E+02 0.198E+02 -.225E+02 0.291E+01 -.182E+01 0.486E+01 0.214E-03 -.196E-03 0.163E-03
-----------------------------------------------------------------------------------------------
0.803E+01 0.498E+01 0.606E+02 0.918E-12 -.126E-11 -.831E-12 -.810E+01 -.501E+01 -.606E+02 0.441E-01 -.993E-02 0.304E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60399 6.02055 11.88492 0.009962 0.017547 -0.000041
0.29844 6.72009 12.48461 0.013705 0.001631 0.016431
0.38363 7.99567 11.90765 0.007865 -0.008163 0.012828
12.77408 8.10979 10.87569 0.014716 0.013540 0.007675
1.30612 8.93951 12.34573 0.001821 -0.019311 0.014727
2.11966 8.52324 13.39426 -0.015467 0.008440 -0.011974
2.04711 7.20566 0.48345 -0.014349 0.012671 -0.019162
1.14017 6.25258 0.03357 0.004882 0.013753 0.004293
2.89830 7.17578 1.70110 -0.005859 0.007002 0.004162
3.01342 9.32058 0.76591 -0.006720 -0.029324 0.005464
3.65900 9.07500 3.13384 -0.001343 0.006778 0.005881
4.59345 10.09969 3.27540 -0.006392 0.000765 0.004662
4.67741 10.81341 4.47256 -0.002181 0.004758 0.008675
3.82197 10.48386 5.52233 -0.000459 -0.005320 -0.021839
2.89313 9.44287 5.38947 0.008436 0.005988 -0.019845
2.81262 8.74000 4.20010 -0.003304 0.017109 0.020364
4.46537 12.28980 7.04449 -0.003497 0.006557 -0.000513
5.85332 12.39439 7.07942 0.021557 -0.005172 -0.006703
6.43560 0.05220 7.62267 0.005351 -0.005120 -0.000869
5.62700 1.06012 8.15120 0.001957 -0.003746 0.003603
4.23452 0.96152 8.07360 -0.016905 0.002124 0.000045
3.65942 13.31117 7.53508 0.001241 0.012275 -0.000528
7.18275 2.08681 9.84949 -0.004764 0.002638 -0.000747
7.30013 3.45653 10.42280 0.009122 0.020804 0.016305
6.33842 4.26985 9.81543 0.004203 0.016677 0.004146
5.65279 3.47246 8.77482 0.002580 -0.004710 0.006123
6.13274 5.60041 10.17164 0.014685 -0.003602 0.006870
7.00708 6.08472 11.13773 0.002078 -0.006423 -0.005945
7.98844 5.27889 11.72093 -0.000409 -0.009302 -0.006896
8.15942 3.93452 11.40736 -0.003961 0.012462 0.000139
8.84118 6.13330 12.57672 0.003711 -0.016610 -0.009803
7.19882 7.47809 11.62649 -0.002904 -0.002531 -0.015495
9.26189 8.59223 12.57555 -0.005739 -0.014768 -0.001217
10.26546 8.49943 0.07922 -0.007757 0.014958 -0.021401
11.25492 9.47372 0.10981 -0.004043 -0.003407 0.001874
11.22454 10.56373 12.67397 -0.001578 0.002417 -0.001156
10.18931 10.66738 11.74455 0.019556 -0.009061 0.019357
9.20998 9.68102 11.68992 0.005798 -0.010459 0.002411
12.58046 11.97361 0.45585 -0.002932 -0.001719 0.020035
0.44932 12.10667 0.83248 -0.002761 -0.007124 -0.015840
0.76832 12.50751 2.13621 -0.001343 -0.007136 -0.013709
13.20923 12.80926 3.02870 0.001159 -0.000281 -0.001631
11.87567 12.78210 2.59792 -0.015003 -0.005213 -0.008017
11.55600 12.35077 1.32648 0.001417 -0.001909 -0.005793
12.55708 12.33375 5.32509 0.008240 0.012828 0.008969
12.61172 13.04992 6.60551 -0.016395 -0.003027 0.015152
0.19493 0.49903 6.50514 -0.015251 -0.001671 0.002962
0.67677 0.54914 5.07908 0.009712 0.014632 0.008968
0.61254 1.19187 7.63925 0.002701 0.000746 -0.001125
13.31471 0.99003 8.79017 0.016260 -0.000020 -0.008315
12.15146 0.22508 8.76702 0.000239 -0.001215 0.000241
11.78776 12.91086 7.71183 -0.007480 0.008795 -0.000312
11.45657 0.33322 10.06341 -0.006952 -0.002944 -0.020754
0.04699 1.51625 10.20582 -0.016620 0.013947 0.008197
11.92420 1.50301 12.22171 -0.004913 -0.002449 0.000667
10.57492 1.51835 12.62114 -0.013485 -0.004539 -0.003652
10.20975 1.93228 0.41944 -0.007950 -0.001064 -0.001644
11.18087 2.39898 1.30672 -0.008294 0.000485 0.003850
12.52583 2.36442 0.93076 0.004731 0.000390 0.003184
12.89884 1.92533 13.14584 -0.007076 -0.002310 0.000391
9.78702 3.39275 3.07147 -0.006488 0.005139 0.008479
8.83643 4.03692 2.27229 -0.000286 -0.000564 -0.005244
7.77084 4.72100 2.86467 0.001775 -0.002089 0.016403
7.64378 4.76655 4.25189 -0.001447 0.002986 0.006838
8.58993 4.10468 5.04869 -0.006812 0.005305 -0.013301
9.64982 3.41782 4.46822 -0.008674 0.007821 -0.010331
5.40883 5.39435 5.42258 0.004503 0.010184 0.004215
5.13522 6.53572 6.37295 -0.015316 -0.012177 -0.008093
6.24556 7.38797 6.36327 -0.002405 0.002675 0.004372
7.18816 6.89844 5.33294 0.014026 0.008007 0.000053
6.39185 8.46779 7.23183 -0.002607 0.010127 0.004995
5.32262 8.67833 8.09198 0.017122 0.003263 -0.012273
4.16728 7.89551 8.05131 0.000436 0.000995 -0.002523
4.04223 6.79204 7.20300 0.000493 -0.004297 -0.003300
3.16553 8.52195 8.96259 -0.007432 -0.002936 -0.001923
5.12579 9.77823 9.06822 -0.004366 -0.005826 -0.006204
3.06525 10.81324 10.04098 -0.006616 -0.009961 -0.007347
1.70097 10.96932 9.77180 -0.015560 -0.006327 -0.008492
1.03028 12.13646 10.12686 0.000232 0.011152 -0.001253
1.73298 13.21610 10.66932 0.000885 -0.024944 -0.008606
3.06288 13.01828 11.05476 0.021997 -0.007428 0.000185
3.72227 11.82196 10.76774 -0.001963 0.009481 0.001220
1.49283 3.66952 10.06543 -0.008810 0.000373 0.004201
0.09307 3.09052 10.21732 0.019147 -0.008257 -0.019568
12.56852 3.61567 9.23054 -0.012499 -0.007421 0.005912
12.96753 4.32611 8.15095 -0.000650 -0.011990 0.004109
0.90563 4.55189 7.87246 0.000417 0.001597 -0.007602
1.86167 4.21017 8.76617 -0.012915 -0.012540 0.000546
11.07891 5.88652 7.94624 -0.016138 0.010729 0.014694
10.87220 7.01321 7.03281 0.007437 -0.012520 0.000488
11.51559 6.72861 5.81964 0.009842 -0.014845 -0.015605
12.30118 5.48367 6.00418 -0.003329 0.002482 -0.009544
11.39133 7.55333 4.70492 0.009092 -0.011209 -0.008183
10.63463 8.69900 4.92239 -0.007096 0.011900 0.005211
10.11409 9.03080 6.17538 -0.000291 0.011380 0.005539
10.19072 8.19559 7.27644 -0.004133 -0.005702 0.013827
9.33797 10.27792 6.05366 0.006414 -0.005164 -0.008723
10.09995 9.68163 3.94531 0.004464 0.002447 -0.010801
8.61802 11.70834 4.17473 0.000553 -0.001206 0.001956
7.82250 11.59480 3.03168 -0.017516 -0.004215 -0.022814
7.02581 12.66418 2.62312 -0.005366 -0.003548 -0.008514
7.02982 0.37853 3.33888 -0.002756 0.007266 0.002346
7.86972 0.50429 4.44983 0.006531 0.030760 0.019461
8.66527 12.91655 4.88086 0.011091 0.006490 0.015832
5.58220 1.73473 1.94747 0.006486 0.004025 0.001535
4.39439 2.46236 2.05286 -0.012812 0.010234 0.017735
3.75174 2.87165 0.88803 -0.009294 0.007112 -0.009297
4.27581 2.58370 13.10314 0.002821 -0.004313 -0.000920
5.46032 1.85173 13.02256 -0.005815 0.000211 -0.000624
6.13373 1.41698 0.70448 -0.000850 0.001287 0.001204
12.06299 6.91349 10.96931 0.003612 -0.005534 0.006044
3.39575 8.49600 1.86056 -0.006067 -0.005457 -0.007250
6.18701 2.17198 8.84022 -0.001506 0.003867 0.004759
8.40222 7.47042 12.37786 0.011089 0.004191 -0.001765
13.38886 13.02899 4.42745 0.000791 -0.001752 0.009801
12.28160 1.07832 10.90636 0.003578 -0.000097 0.010981
6.72042 5.64634 4.91251 0.001910 -0.002984 0.000860
3.76783 9.68858 9.50200 -0.000795 0.000165 -0.002955
12.04488 5.05143 7.34867 0.008694 -0.011633 0.000362
9.31288 10.59155 4.69157 0.000717 0.003303 -0.001185
3.78316 11.11573 6.74072 0.006160 0.023864 0.015027
12.18010 4.89840 12.12823 -0.001572 -0.030799 0.009188
12.52992 9.01572 10.09105 0.001816 -0.002768 0.000807
3.10061 6.24422 2.46461 0.000635 0.008016 0.016222
3.31998 10.49345 0.62541 0.008275 0.030655 -0.002853
12.25365 11.50972 12.67103 0.010817 -0.001206 0.006918
7.76657 1.07278 10.18965 0.000604 -0.015504 0.011128
4.79579 3.84870 7.98700 -0.006321 -0.000425 -0.006070
9.76083 5.77247 13.29354 0.000663 0.000161 -0.001756
6.48412 8.44731 11.41956 0.002603 0.001403 -0.006540
10.93284 2.77569 2.62031 0.003886 -0.000837 -0.013953
11.94713 11.30041 5.08561 -0.009278 -0.010434 -0.001216
1.50653 1.28496 4.57673 -0.006650 -0.015682 -0.001020
10.34626 13.34277 10.34745 0.007884 0.011846 -0.004315
2.25283 3.74565 11.03728 0.010362 -0.001748 -0.008909
1.23238 1.03333 10.84222 0.014527 -0.006960 0.007654
4.70830 4.44740 5.13246 -0.010411 -0.004878 -0.003217
8.18367 7.45710 4.89257 -0.016051 -0.004388 0.008673
2.02635 8.12268 9.17506 0.007396 -0.000780 -0.003408
5.93861 10.61676 9.41041 0.007327 0.005231 -0.004573
6.20124 1.44987 3.15080 0.000931 -0.000680 -0.013295
10.52760 5.68131 9.02671 0.018510 -0.002655 -0.017933
13.05196 4.92145 5.22634 -0.000389 -0.005351 -0.007685
8.78174 10.89449 6.95905 -0.007922 0.005778 0.012594
10.23809 9.69970 2.73671 -0.003007 0.005313 0.025366
1.34626 9.94753 11.93835 0.003835 -0.008186 0.010929
1.04581 5.26512 0.48606 -0.000127 0.000680 0.004657
5.23116 10.37020 2.43660 -0.002474 -0.005872 -0.004359
5.38663 11.63355 4.56816 0.004679 -0.001653 -0.006717
2.21374 9.22451 6.21401 0.002692 0.010626 0.000408
2.07168 7.94931 4.08492 -0.006455 -0.000633 0.004965
6.49754 11.58950 6.73242 0.006884 0.006746 -0.000963
7.51955 0.10701 7.70868 0.001637 0.001302 0.010224
3.60877 1.74219 8.49889 -0.006748 0.009313 0.011286
2.58159 13.16971 7.52864 0.003757 0.004906 0.000671
5.36921 6.21934 9.70313 0.003359 -0.002392 -0.006348
8.93911 3.32765 11.86778 -0.003050 -0.003597 0.000530
10.28861 7.69036 0.80115 -0.004784 -0.003087 -0.005521
12.03033 9.42952 0.87307 -0.002657 -0.001768 0.003007
10.14501 11.51672 11.06574 0.003296 -0.004641 -0.000323
8.40767 9.77087 10.95904 -0.005092 -0.005464 -0.017820
1.24679 11.84751 0.13576 0.000061 -0.000036 0.011379
1.81095 12.54183 2.45280 0.009749 0.000572 0.007038
11.07721 13.07522 3.27865 -0.001956 0.005282 0.008313
10.51627 12.28067 1.00923 0.009342 0.002027 0.008683
1.47668 1.85346 7.60689 0.008004 0.005905 0.002452
10.92394 12.24356 7.74354 0.013930 0.006421 -0.000110
9.80757 1.14498 11.94531 -0.000769 -0.004210 0.000347
9.16169 1.89306 0.71549 0.002759 0.000735 -0.006869
13.28547 2.68407 1.64603 -0.000747 -0.001068 0.000704
0.48643 1.88840 12.89145 -0.001164 -0.006071 0.002133
8.96633 4.07218 1.19415 -0.011946 0.001435 -0.007830
7.05348 5.25337 2.23854 -0.006594 0.006976 0.003781
8.50153 4.15253 6.13636 0.002124 0.001511 0.005997
10.39926 2.91445 5.08134 -0.002882 0.003151 -0.007703
7.26635 9.11809 7.24026 -0.000491 0.000834 0.001382
3.14650 6.17551 7.18545 -0.009577 -0.003914 -0.004355
1.12438 10.16988 9.31465 -0.002387 -0.015680 -0.012177
13.43142 12.16036 9.96728 0.003260 -0.012343 -0.003382
3.59089 0.34982 11.53762 0.006611 -0.007143 0.000210
4.76211 11.70535 11.06110 -0.002794 -0.010468 -0.007528
13.23101 3.38843 11.22686 0.008990 -0.008953 0.004651
11.51104 3.44888 9.43328 0.017374 -0.000204 0.001118
1.17807 5.02941 6.93048 -0.004341 -0.008982 0.006980
2.91400 4.42582 8.58803 0.008528 -0.000354 -0.006278
11.82320 7.30321 3.73511 -0.004684 -0.000547 0.007530
9.73989 8.44011 8.23868 0.001958 0.002098 -0.003700
7.80171 10.65611 2.47879 -0.003378 -0.001504 -0.002348
6.36976 12.54883 1.76143 0.002890 0.004001 0.010407
7.85386 1.44078 5.00356 0.003456 0.002531 0.002344
9.29660 13.00932 5.76234 -0.001042 0.001856 -0.004724
4.00820 2.71056 3.04269 -0.000635 0.005734 -0.004625
2.83223 3.45356 0.96531 -0.003909 0.008124 0.000376
5.87831 1.57306 12.05541 -0.001889 -0.002022 -0.013460
7.07066 0.86671 0.62821 -0.004830 0.005437 -0.005767
11.27951 6.65995 10.35895 0.001637 -0.004645 -0.000548
3.75642 2.90761 12.20345 -0.005342 -0.003022 0.000469
-----------------------------------------------------------------------------------
total drift: -0.028625 -0.042657 0.032622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4888064214 eV
energy without entropy= -1428.5369349683 energy(sigma->0) = -1428.50484927
d Force = 0.2159570E-03[-0.845E-05, 0.440E-03] d Energy = 0.2289002E-03-0.129E-04
d Force =-0.1225648E+01[-0.123E+01,-0.123E+01] d Ewald =-0.1225647E+01-0.941E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3343261E-03 (-0.5426229E-02)
number of electron 692.0000032 magnetization
augmentation part 29.5066754 magnetization
free energy = -0.142848914786E+04 energy without entropy= -0.142853727792E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.9561196E-04 (-0.1251103E-03)
number of electron 692.0000032 magnetization
augmentation part 29.5060708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9393
0.9393
free energy = -0.142848924347E+04 energy without entropy= -0.142853747620E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.6192873E-05 (-0.3738464E-05)
number of electron 692.0000032 magnetization
augmentation part 29.5060708 magnetization
free energy = -0.142848923728E+04 energy without entropy= -0.142853742225E+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 -57.1265 2 -55.2151 3 -55.2342 4 -57.1494 5 -55.0754
6 -55.2814 7 -55.2991 8 -55.1829 9 -57.2235 10 -57.2405
11 -55.3439 12 -54.4252 13 -54.3053 14 -55.8592 15 -54.3622
16 -54.4749 17 -55.6724 18 -54.2485 19 -54.3489 20 -55.3982
21 -54.3995 22 -54.2384 23 -57.4096 24 -55.5200 25 -55.5178
26 -57.4559 27 -55.4194 28 -55.5256 29 -55.4891 30 -55.3366
31 -57.3821 32 -57.4347 33 -55.3064 34 -54.1100 35 -54.0576
36 -55.4152 37 -53.8627 38 -54.1266 39 -55.5597 40 -54.1271
41 -54.2959 42 -55.2457 43 -54.2538 44 -54.1119 45 -57.2957
46 -55.3225 47 -55.4028 48 -57.2907 49 -55.2696 50 -55.4745
51 -55.2453 52 -55.1910 53 -56.9334 54 -57.4828 55 -55.3629
56 -54.1932 57 -54.2807 58 -55.6885 59 -54.1668 60 -54.2636
61 -55.9692 62 -54.3705 63 -54.5520 64 -55.3987 65 -54.6565
66 -54.5004 67 -57.2080 68 -55.3832 69 -55.3834 70 -57.2718
71 -55.2227 72 -55.3277 73 -55.3742 74 -55.3040 75 -57.3164
76 -57.1622 77 -55.3038 78 -54.1603 79 -54.2125 80 -55.7399
81 -54.1265 82 -54.1828 83 -56.4351 84 -55.0055 85 -55.0006
86 -56.0172 87 -55.1686 88 -54.6063 89 -57.8527 90 -55.5817
91 -55.5860 92 -57.6947 93 -55.3948 94 -55.4232 95 -55.4033
96 -55.3843 97 -57.3302 98 -57.2773 99 -55.4290 100 -54.5271
101 -54.4191 102 -55.8463 103 -54.2977 104 -54.5050 105 -55.4481
106 -53.7773 107 -53.8403 108 -53.6409 109 -53.9709 110 -54.0363
111 -70.2532 112 -70.5984 113 -70.8935 114 -70.8512 115 -70.6754
116 -70.5497 117 -70.5824 118 -70.6824 119 -71.1683 120 -70.7840
121 -77.2478 122 -75.8191 123 -75.7920 124 -75.9232 125 -75.9777
126 -76.8399 127 -76.0802 128 -76.1755 129 -76.1219 130 -76.1363
131 -77.2821 132 -76.0757 133 -75.9241 134 -75.5154 135 -75.7420
136 -77.1809 137 -75.8370 138 -76.0040 139 -76.0012 140 -75.8671
141 -77.1245 142 -76.6783 143 -76.4211 144 -76.0498 145 -75.9712
146 -37.9311 147 -38.0852 148 -37.6068 149 -37.6177 150 -37.7365
151 -37.7479 152 -37.4668 153 -37.4947 154 -37.7347 155 -37.6350
156 -38.3864 157 -38.1910 158 -37.2663 159 -37.3948 160 -36.9356
161 -37.2625 162 -37.3130 163 -37.4069 164 -37.5601 165 -37.4189
166 -38.2675 167 -38.0969 168 -37.2323 169 -37.7024 170 -37.3938
171 -37.4190 172 -37.6040 173 -37.7093 174 -38.0154 175 -37.8488
176 -38.1564 177 -38.2488 178 -37.2579 179 -37.6624 180 -37.3591
181 -37.1886 182 -37.8514 183 -38.0886 184 -38.1681 185 -37.7294
186 -38.3168 187 -38.3524 188 -37.6889 189 -37.7339 190 -37.5850
191 -37.8022 192 -36.8758 193 -37.0343 194 -37.3292 195 -37.5667
196 -39.8344 197 -36.8034
E-fermi : -0.3752 XC(G=0): -7.3711 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9695 2.00000
2 -22.6584 2.00000
3 -22.6294 2.00000
4 -22.6058 2.00000
5 -22.5867 2.00000
6 -22.5606 2.00000
7 -22.5521 2.00000
8 -22.5199 2.00000
9 -22.4414 2.00000
10 -22.4226 2.00000
11 -22.3786 2.00000
12 -22.3721 2.00000
13 -22.3318 2.00000
14 -22.2516 2.00000
15 -22.2028 2.00000
16 -22.0862 2.00000
17 -22.0649 2.00000
18 -21.9602 2.00000
19 -21.9111 2.00000
20 -21.8712 2.00000
21 -21.8640 2.00000
22 -21.8433 2.00000
23 -21.7784 2.00000
24 -21.7176 2.00000
25 -21.4780 2.00000
26 -20.2664 2.00000
27 -19.9221 2.00000
28 -19.8677 2.00000
29 -19.8567 2.00000
30 -19.7487 2.00000
31 -19.7103 2.00000
32 -19.7024 2.00000
33 -19.6694 2.00000
34 -19.6265 2.00000
35 -19.3592 2.00000
36 -18.1524 2.00000
37 -18.0725 2.00000
38 -17.9451 2.00000
39 -17.9082 2.00000
40 -17.7228 2.00000
41 -17.2681 2.00000
42 -17.1090 2.00000
43 -17.0919 2.00000
44 -16.9580 2.00000
45 -16.8794 2.00000
46 -16.8207 2.00000
47 -16.7451 2.00000
48 -16.6662 2.00000
49 -16.5670 2.00000
50 -16.3900 2.00000
51 -16.0036 2.00000
52 -15.9304 2.00000
53 -15.8377 2.00000
54 -15.7296 2.00000
55 -15.5978 2.00000
56 -15.3394 2.00000
57 -15.2643 2.00000
58 -15.2202 2.00000
59 -15.0431 2.00000
60 -14.9781 2.00000
61 -14.9621 2.00000
62 -14.7625 2.00000
63 -14.7328 2.00000
64 -14.7000 2.00000
65 -14.3997 2.00000
66 -14.3229 2.00000
67 -14.2664 2.00000
68 -14.1977 2.00000
69 -14.1753 2.00000
70 -14.1518 2.00000
71 -14.0623 2.00000
72 -14.0042 2.00000
73 -13.9611 2.00000
74 -13.9487 2.00000
75 -13.9031 2.00000
76 -13.8435 2.00000
77 -13.6940 2.00000
78 -13.6309 2.00000
79 -13.4721 2.00000
80 -13.3645 2.00000
81 -13.0206 2.00000
82 -12.8980 2.00000
83 -12.8728 2.00000
84 -12.7531 2.00000
85 -12.6385 2.00000
86 -12.5363 2.00000
87 -12.5229 2.00000
88 -12.4812 2.00000
89 -12.4267 2.00000
90 -12.2655 2.00000
91 -12.1560 2.00000
92 -11.9879 2.00000
93 -11.9348 2.00000
94 -11.7147 2.00000
95 -11.6764 2.00000
96 -11.5966 2.00000
97 -11.4452 2.00000
98 -11.4288 2.00000
99 -11.3033 2.00000
100 -11.1809 2.00000
101 -11.1446 2.00000
102 -11.0495 2.00000
103 -11.0213 2.00000
104 -10.9730 2.00000
105 -10.9516 2.00000
106 -10.8747 2.00000
107 -10.8118 2.00000
108 -10.6674 2.00000
109 -10.6258 2.00000
110 -10.5505 2.00000
111 -10.5279 2.00000
112 -10.5041 2.00000
113 -10.3981 2.00000
114 -10.3524 2.00000
115 -10.3130 2.00000
116 -10.2508 2.00000
117 -10.2447 2.00000
118 -10.1776 2.00000
119 -10.1633 2.00000
120 -10.0762 2.00000
121 -10.0359 2.00000
122 -9.9811 2.00000
123 -9.8979 2.00000
124 -9.7783 2.00000
125 -9.6886 2.00000
126 -9.5525 2.00000
127 -9.4511 2.00000
128 -9.3983 2.00000
129 -9.3091 2.00000
130 -9.1964 2.00000
131 -9.1543 2.00000
132 -9.0944 2.00000
133 -9.0788 2.00000
134 -9.0217 2.00000
135 -8.9268 2.00000
136 -8.8390 2.00000
137 -8.7935 2.00000
138 -8.7793 2.00000
139 -8.7617 2.00000
140 -8.6846 2.00000
141 -8.6732 2.00000
142 -8.4443 2.00000
143 -8.3805 2.00000
144 -8.3272 2.00000
145 -8.2609 2.00000
146 -8.1220 2.00000
147 -8.0843 2.00000
148 -8.0531 2.00000
149 -7.9945 2.00000
150 -7.8806 2.00000
151 -7.8408 2.00000
152 -7.8201 2.00000
153 -7.7709 2.00000
154 -7.7571 2.00000
155 -7.6873 2.00000
156 -7.6450 2.00000
157 -7.5997 2.00000
158 -7.5499 2.00000
159 -7.5063 2.00000
160 -7.3999 2.00000
161 -7.3693 2.00000
162 -7.3208 2.00000
163 -7.2770 2.00000
164 -7.1928 2.00000
165 -7.1744 2.00000
166 -7.1383 2.00000
167 -7.1169 2.00000
168 -7.1007 2.00000
169 -7.0940 2.00000
170 -7.0802 2.00000
171 -7.0292 2.00000
172 -7.0077 2.00000
173 -6.9978 2.00000
174 -6.9758 2.00000
175 -6.9394 2.00000
176 -6.9124 2.00000
177 -6.8859 2.00000
178 -6.8648 2.00000
179 -6.8290 2.00000
180 -6.7972 2.00000
181 -6.7876 2.00000
182 -6.7713 2.00000
183 -6.7227 2.00000
184 -6.7162 2.00000
185 -6.6670 2.00000
186 -6.6639 2.00000
187 -6.6376 2.00000
188 -6.6166 2.00000
189 -6.5668 2.00000
190 -6.5492 2.00000
191 -6.5012 2.00000
192 -6.4556 2.00000
193 -6.4349 2.00000
194 -6.4185 2.00000
195 -6.3751 2.00000
196 -6.3573 2.00000
197 -6.3530 2.00000
198 -6.3332 2.00000
199 -6.3141 2.00000
200 -6.2677 2.00000
201 -6.2484 2.00000
202 -6.2035 2.00000
203 -6.1717 2.00000
204 -6.1577 2.00000
205 -6.1229 2.00000
206 -6.1026 2.00000
207 -6.0845 2.00000
208 -6.0732 2.00000
209 -6.0277 2.00000
210 -6.0011 2.00000
211 -5.9808 2.00000
212 -5.9711 2.00000
213 -5.9263 2.00000
214 -5.9186 2.00000
215 -5.8920 2.00000
216 -5.8840 2.00000
217 -5.8679 2.00000
218 -5.8444 2.00000
219 -5.8266 2.00000
220 -5.8017 2.00000
221 -5.7757 2.00000
222 -5.7473 2.00000
223 -5.7292 2.00000
224 -5.6870 2.00000
225 -5.6693 2.00000
226 -5.6591 2.00000
227 -5.6149 2.00000
228 -5.5926 2.00000
229 -5.5517 2.00000
230 -5.5273 2.00000
231 -5.5074 2.00000
232 -5.4950 2.00000
233 -5.4935 2.00000
234 -5.4369 2.00000
235 -5.4264 2.00000
236 -5.3764 2.00000
237 -5.3547 2.00000
238 -5.3321 2.00000
239 -5.3021 2.00000
240 -5.2823 2.00000
241 -5.2601 2.00000
242 -5.2296 2.00000
243 -5.2160 2.00000
244 -5.1856 2.00000
245 -5.1653 2.00000
246 -5.1537 2.00000
247 -5.0939 2.00000
248 -5.0807 2.00000
249 -5.0687 2.00000
250 -5.0565 2.00000
251 -5.0314 2.00000
252 -4.9869 2.00000
253 -4.9553 2.00000
254 -4.9398 2.00000
255 -4.9113 2.00000
256 -4.8928 2.00000
257 -4.8280 2.00000
258 -4.8180 2.00000
259 -4.7908 2.00000
260 -4.7585 2.00000
261 -4.7465 2.00000
262 -4.7092 2.00000
263 -4.6682 2.00000
264 -4.6168 2.00000
265 -4.6043 2.00000
266 -4.5364 2.00000
267 -4.4635 2.00000
268 -4.3738 2.00000
269 -4.3243 2.00000
270 -4.2913 2.00000
271 -4.2668 2.00000
272 -4.1247 2.00000
273 -4.1202 2.00000
274 -4.0875 2.00000
275 -4.0586 2.00000
276 -3.9704 2.00000
277 -3.9664 2.00000
278 -3.8426 2.00000
279 -3.7895 2.00000
280 -3.6855 2.00000
281 -3.5780 2.00000
282 -3.5373 2.00000
283 -3.4313 2.00000
284 -3.4164 2.00000
285 -3.4015 2.00000
286 -3.3860 2.00000
287 -3.2522 2.00000
288 -3.1119 2.00000
289 -3.0413 2.00000
290 -2.9645 2.00000
291 -2.9132 2.00000
292 -2.8814 2.00000
293 -2.8470 2.00000
294 -2.8448 2.00000
295 -2.8263 2.00000
296 -2.7891 2.00000
297 -2.7596 2.00000
298 -2.7298 2.00000
299 -2.7188 2.00000
300 -2.6575 2.00000
301 -2.6099 2.00000
302 -2.6048 2.00000
303 -2.5775 2.00000
304 -2.5373 2.00000
305 -2.4910 2.00000
306 -2.4703 2.00000
307 -2.4514 2.00000
308 -2.3692 2.00000
309 -2.3550 2.00000
310 -2.3483 2.00000
311 -2.3314 2.00000
312 -2.2987 2.00000
313 -2.2756 2.00000
314 -2.2672 2.00000
315 -2.2112 2.00000
316 -2.1966 2.00000
317 -2.1668 2.00000
318 -2.0523 2.00000
319 -1.9670 2.00000
320 -1.9169 2.00000
321 -1.8746 2.00000
322 -1.8398 2.00000
323 -1.8286 2.00000
324 -1.7941 2.00000
325 -1.7826 2.00000
326 -1.7690 2.00000
327 -1.7527 2.00000
328 -1.7214 2.00000
329 -1.6616 2.00000
330 -1.6237 2.00000
331 -1.6177 2.00000
332 -1.5380 2.00000
333 -1.5258 2.00000
334 -1.4820 2.00000
335 -1.4767 2.00000
336 -1.4462 2.00000
337 -1.4284 2.00000
338 -1.3896 2.00000
339 -1.3770 2.00000
340 -1.2951 2.00000
341 -1.1862 2.00000
342 -0.8805 2.00205
343 -0.7054 2.04143
344 -0.6294 2.07029
345 -0.5324 1.97277
346 -0.5134 1.91345
347 0.5080 -0.00000
348 0.6158 -0.00000
349 0.8117 -0.00000
350 0.8715 -0.00000
351 1.0476 -0.00000
352 1.1778 -0.00000
353 1.6288 -0.00000
354 1.6436 -0.00000
355 1.7933 -0.00000
356 1.8170 -0.00000
357 1.8678 -0.00000
358 1.9373 -0.00000
359 1.9520 -0.00000
360 2.1385 -0.00000
361 2.2021 -0.00000
362 2.7050 -0.00000
363 2.9435 -0.00000
364 3.0380 -0.00000
365 3.0495 -0.00000
366 3.1002 -0.00000
367 3.1913 -0.00000
368 3.2126 -0.00000
369 3.2489 -0.00000
370 3.3309 -0.00000
371 3.3452 -0.00000
372 3.3819 -0.00000
373 3.4093 -0.00000
374 3.4982 -0.00000
375 3.5696 -0.00000
376 3.5735 -0.00000
377 3.6129 -0.00000
378 3.6361 -0.00000
379 3.7138 -0.00000
380 3.8028 -0.00000
381 3.8397 -0.00000
382 4.0170 -0.00000
383 4.1001 -0.00000
384 4.2000 -0.00000
385 4.4283 -0.00000
386 4.5926 -0.00000
387 4.6225 -0.00000
388 4.6544 -0.00000
389 4.6763 -0.00000
390 4.6942 -0.00000
391 4.7493 -0.00000
392 4.7806 -0.00000
393 4.8214 -0.00000
394 4.8476 -0.00000
395 4.8930 -0.00000
396 4.9658 0.00000
397 4.9827 0.00000
398 5.0106 0.00000
399 5.0307 0.00000
400 5.0563 0.00000
401 5.0732 0.00000
402 5.1214 0.00000
403 5.1316 0.00000
404 5.1630 0.00000
405 5.2480 0.00000
406 5.2765 0.00000
407 5.4036 0.00000
408 5.4513 0.00000
409 5.4997 0.00000
410 5.5630 0.00000
411 5.6378 0.00000
412 5.7000 0.00000
413 5.7375 0.00000
414 5.8315 0.00000
415 5.9063 0.00000
416 5.9794 0.00000
417 6.0182 0.00000
418 6.1157 0.00000
419 6.1836 0.00000
420 6.2063 0.00000
421 6.2501 0.00000
422 6.3072 0.00000
423 6.3567 0.00000
424 6.3914 0.00000
425 6.4026 0.00000
426 6.4624 0.00000
427 6.5457 0.00000
428 6.5938 0.00000
429 6.6284 0.00000
430 6.7032 0.00000
431 6.7307 0.00000
432 6.7471 0.00000
433 6.7641 0.00000
434 6.8127 0.00000
435 6.8235 0.00000
436 6.8797 0.00000
437 6.9166 0.00000
438 6.9471 0.00000
439 6.9693 0.00000
440 7.0199 0.00000
441 7.0340 0.00000
442 7.0620 0.00000
443 7.1105 0.00000
444 7.1631 0.00000
445 7.1718 0.00000
446 7.2048 0.00000
447 7.2271 0.00000
448 7.2559 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.126 -4.359 -0.453 -0.030 -0.315 -0.106 -0.003 -0.070
-4.359 2.234 0.286 0.052 0.241 0.067 0.003 0.046
-0.453 0.286 1.887 -0.199 0.247 0.204 -0.039 0.035
-0.030 0.052 -0.199 1.398 0.208 -0.039 0.119 0.027
-0.315 0.241 0.247 0.208 1.528 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3818.68547 75.43825 -2989.70165 -213.30740 2268.30168 1115.19851
Hartree 5991.42043 9647.17564 6509.25007 -329.08256 1152.03583 205.21801
E(xc) -2772.48991 -2774.37326 -2772.13397 0.96859 5.86828 4.88066
Local -10807.47697-18449.71240-12212.61913 568.52159 -3347.86715 -1241.03968
n-local -1259.98326 -1258.72265 -1257.77767 -8.01608 0.14199 -5.21211
augment 137.07024 139.36088 140.82281 -0.36295 2.27550 0.25845
Kinetic 11610.09038 11704.31524 11661.88244 -17.59892 -84.02602 -74.78135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7554766 -16.2192181 -19.9780209 1.1222513 -3.2698876 4.5224807
in kB -12.9487106 -10.6308729 -13.0945770 0.7355787 -2.1432451 2.9642562
external PRESSURE = -12.2247202 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.136E+02 -.765E+02 0.527E+02 0.147E+02 0.788E+02 -.355E+01 -.114E+01 -.227E+01 -.224E-02 -.104E-02 -.751E-03
-.558E+02 0.704E+02 -.959E+02 0.563E+02 -.710E+02 0.965E+02 -.525E+00 0.646E+00 -.577E+00 -.136E-02 -.229E-02 -.165E-02
-.514E+02 -.253E+02 -.191E+02 0.520E+02 0.264E+02 0.190E+02 -.603E+00 -.107E+01 0.214E+00 -.205E-02 0.670E-03 -.319E-02
-.291E+02 -.336E+01 -.397E+01 0.327E+02 0.422E+01 0.661E+01 -.355E+01 -.850E+00 -.264E+01 -.122E-02 0.537E-04 -.824E-03
-.540E+02 -.757E+02 -.549E+01 0.542E+02 0.791E+02 0.383E+01 -.171E+00 -.340E+01 0.166E+01 -.128E-03 0.281E-02 -.244E-02
-.591E+02 -.776E+01 0.180E+01 0.586E+02 0.823E+01 -.294E+01 0.531E+00 -.470E+00 0.114E+01 0.335E-02 -.223E-03 0.163E-02
-.396E+02 0.109E+03 -.436E+02 0.392E+02 -.110E+03 0.434E+02 0.448E+00 0.109E+01 0.264E+00 0.385E-02 -.836E-03 0.214E-02
-.357E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.126E+03 0.260E+00 0.293E+01 -.117E+01 0.725E-03 -.450E-02 0.640E-03
-.929E+01 0.691E+02 0.267E+02 0.676E+01 -.699E+02 -.302E+02 0.251E+01 0.793E+00 0.347E+01 0.115E-02 -.322E-02 -.182E-02
-.441E+02 0.232E+02 0.217E+02 0.412E+02 -.251E+02 -.246E+02 0.288E+01 0.195E+01 0.287E+01 0.228E-02 0.164E-02 0.935E-03
-.331E+02 0.230E+02 0.874E+01 0.344E+02 -.205E+02 -.321E+01 -.131E+01 -.252E+01 -.554E+01 0.158E-03 -.229E-02 -.283E-05
-.969E+02 -.435E+02 0.117E+03 0.984E+02 0.441E+02 -.118E+03 -.153E+01 -.686E+00 0.129E+01 0.305E-02 0.124E-02 0.979E-03
-.607E+02 -.901E+02 0.921E+02 0.626E+02 0.915E+02 -.927E+02 -.194E+01 -.145E+01 0.607E+00 0.248E-02 0.245E-03 -.844E-03
0.362E+02 -.366E+01 0.101E+03 -.363E+02 0.412E+00 -.108E+03 0.106E+00 0.326E+01 0.673E+01 0.164E-02 0.873E-04 0.315E-02
0.147E+03 0.604E+02 -.510E+01 -.148E+03 -.611E+02 0.615E+01 0.135E+01 0.619E+00 -.106E+01 -.168E-03 -.146E-02 0.338E-02
0.129E+03 0.996E+02 0.477E+01 -.130E+03 -.100E+03 -.475E+01 0.146E+01 0.900E+00 -.131E-01 -.184E-03 -.322E-02 -.232E-02
-.131E+02 -.719E+02 0.714E+02 0.167E+02 0.785E+02 -.697E+02 -.361E+01 -.654E+01 -.172E+01 0.185E-02 -.128E-02 -.458E-03
-.103E+03 0.938E+01 0.627E+02 0.105E+03 -.110E+02 -.629E+02 -.196E+01 0.161E+01 0.269E+00 -.253E-02 -.769E-03 -.144E-02
-.140E+03 -.171E+02 0.233E+02 0.142E+03 0.167E+02 -.236E+02 -.224E+01 0.409E+00 0.324E+00 -.320E-03 0.126E-02 -.273E-02
-.264E+02 -.284E+01 0.364E+02 0.239E+02 -.250E+01 -.395E+02 0.252E+01 0.535E+01 0.315E+01 -.285E-03 0.882E-03 -.253E-02
0.621E+02 -.838E+02 0.128E+02 -.635E+02 0.846E+02 -.120E+02 0.142E+01 -.815E+00 -.727E+00 0.200E-02 0.128E-02 -.181E-02
0.915E+02 -.600E+02 0.640E+02 -.935E+02 0.601E+02 -.641E+02 0.200E+01 -.514E-01 0.500E-01 -.542E-03 -.145E-02 -.132E-02
-.336E+02 -.166E+02 -.255E+02 0.345E+02 0.202E+02 0.278E+02 -.909E+00 -.354E+01 -.232E+01 0.135E-02 -.408E-03 -.109E-02
-.428E+02 0.291E+02 -.465E+02 0.437E+02 -.291E+02 0.474E+02 -.960E+00 -.338E-01 -.916E+00 -.158E-02 -.207E-02 -.128E-02
0.350E+02 -.467E+02 -.110E+02 -.355E+02 0.478E+02 0.114E+02 0.476E+00 -.110E+01 -.344E+00 -.120E-02 -.233E-02 -.292E-03
-.294E+02 -.304E+02 -.227E+02 0.310E+02 0.333E+02 0.257E+02 -.156E+01 -.295E+01 -.298E+01 -.400E-03 -.328E-03 -.186E-02
0.106E+03 -.642E+02 -.299E+01 -.108E+03 0.660E+02 0.172E+01 0.231E+01 -.178E+01 0.127E+01 -.364E-02 0.233E-02 0.502E-03
0.985E+02 -.194E+02 -.289E+02 -.994E+02 0.194E+02 0.282E+02 0.897E+00 0.346E-02 0.764E+00 -.160E-02 0.184E-02 0.222E-02
0.290E+02 0.527E+02 -.659E+02 -.286E+02 -.539E+02 0.658E+02 -.399E+00 0.125E+01 0.122E+00 -.835E-03 0.670E-03 0.225E-02
-.468E+02 0.830E+02 -.774E+02 0.493E+02 -.852E+02 0.791E+02 -.247E+01 0.215E+01 -.167E+01 0.174E-02 -.176E-02 0.228E-02
0.832E+02 0.260E+02 -.411E+02 -.852E+02 -.290E+02 0.386E+02 0.204E+01 0.297E+01 0.249E+01 -.634E-03 0.149E-02 0.300E-02
0.645E+02 0.185E+02 -.501E+02 -.658E+02 -.222E+02 0.483E+02 0.125E+01 0.373E+01 0.174E+01 -.764E-03 0.115E-02 0.297E-02
0.789E+02 -.551E+02 -.595E+02 -.748E+02 0.606E+02 0.603E+02 -.418E+01 -.549E+01 -.886E+00 -.231E-02 0.189E-02 0.185E-02
0.265E+02 0.604E+02 -.142E+03 -.261E+02 -.617E+02 0.145E+03 -.411E+00 0.134E+01 -.252E+01 0.331E-03 -.143E-02 0.564E-02
-.402E+02 0.552E+02 -.125E+03 0.412E+02 -.557E+02 0.127E+03 -.106E+01 0.468E+00 -.147E+01 0.129E-02 -.768E-03 0.359E-02
0.706E+02 0.127E+02 -.342E+01 -.760E+02 -.174E+02 0.317E+01 0.540E+01 0.470E+01 0.257E+00 0.136E-02 0.235E-03 0.183E-02
0.116E+03 -.857E+02 0.768E+02 -.117E+03 0.883E+02 -.789E+02 0.635E+00 -.263E+01 0.218E+01 -.409E-02 0.271E-02 -.281E-02
0.135E+03 -.799E+02 0.648E+02 -.136E+03 0.808E+02 -.669E+02 0.106E+01 -.968E+00 0.206E+01 -.323E-02 0.272E-02 0.972E-03
-.423E+02 -.756E+01 -.549E+02 0.440E+02 0.979E+01 0.613E+02 -.169E+01 -.223E+01 -.639E+01 -.690E-03 0.485E-03 0.402E-03
-.163E+03 0.379E+01 0.238E+01 0.165E+03 -.445E+01 -.353E+01 -.203E+01 0.644E+00 0.114E+01 0.369E-03 0.187E-02 0.134E-02
-.189E+03 -.173E+02 -.243E+02 0.191E+03 0.170E+02 0.245E+02 -.218E+01 0.378E+00 -.130E+00 0.397E-03 0.127E-02 0.486E-03
-.771E+02 -.292E+02 0.195E+02 0.764E+02 0.282E+02 -.260E+02 0.695E+00 0.101E+01 0.650E+01 -.885E-03 0.765E-04 0.499E-03
0.798E+02 -.499E+02 -.397E+02 -.812E+02 0.504E+02 0.403E+02 0.140E+01 -.501E+00 -.653E+00 -.108E-02 -.472E-03 0.105E-02
0.129E+03 -.902E+01 -.149E+02 -.131E+03 0.926E+01 0.146E+02 0.213E+01 -.240E+00 0.307E+00 -.232E-02 0.154E-03 0.206E-02
-.297E+02 -.878E+01 -.352E+02 0.295E+02 0.108E+02 0.391E+02 0.251E+00 -.200E+01 -.388E+01 -.109E-02 -.159E-02 -.125E-02
0.483E+02 0.297E+02 0.830E+01 -.492E+02 -.300E+02 -.731E+01 0.829E+00 0.287E+00 -.990E+00 0.149E-03 -.782E-03 -.126E-02
-.517E+02 -.613E+02 0.583E+02 0.523E+02 0.623E+02 -.579E+02 -.640E+00 -.980E+00 -.462E+00 0.133E-03 -.601E-03 -.120E-02
-.400E+02 -.481E+02 0.124E+02 0.393E+02 0.488E+02 -.831E+01 0.752E+00 -.688E+00 -.408E+01 0.917E-04 0.140E-02 0.129E-02
-.101E+03 -.793E+02 0.990E+02 0.104E+03 0.812E+02 -.991E+02 -.241E+01 -.185E+01 0.116E+00 0.323E-03 0.794E-03 -.105E-02
-.191E+02 -.186E+02 0.923E+02 0.199E+02 0.185E+02 -.929E+02 -.764E+00 0.610E-01 0.616E+00 -.194E-02 0.229E-03 -.896E-03
0.114E+03 0.446E+02 0.798E+02 -.115E+03 -.453E+02 -.801E+02 0.914E+00 0.691E+00 0.314E+00 -.583E-04 -.775E-03 -.127E-02
0.138E+03 0.830E+02 0.265E+02 -.140E+03 -.853E+02 -.263E+02 0.256E+01 0.227E+01 -.257E+00 -.192E-02 -.149E-02 0.137E-03
0.738E+02 0.293E+02 0.631E+02 -.726E+02 -.304E+02 -.667E+02 -.121E+01 0.116E+01 0.359E+01 -.144E-03 -.179E-02 -.139E-02
-.181E+02 -.443E+02 0.134E+02 0.171E+02 0.478E+02 -.179E+02 0.101E+01 -.342E+01 0.452E+01 0.688E-03 -.389E-03 -.628E-03
0.373E+02 -.159E+02 -.692E+02 -.390E+02 0.176E+02 0.749E+02 0.168E+01 -.175E+01 -.572E+01 -.319E-03 0.184E-02 0.568E-03
0.161E+03 0.213E+02 0.439E+01 -.163E+03 -.220E+02 -.590E+01 0.242E+01 0.731E+00 0.151E+01 0.789E-03 0.106E-02 0.158E-02
0.157E+03 0.152E+02 -.282E+02 -.158E+03 -.158E+02 0.280E+02 0.153E+01 0.609E+00 0.236E+00 0.168E-03 -.523E-03 0.214E-02
-.155E+02 -.388E+02 -.261E+02 0.172E+02 0.370E+02 0.188E+02 -.174E+01 0.179E+01 0.727E+01 -.152E-03 -.720E-03 0.135E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.171E+01 -.715E+00 -.867E+00 0.591E-03 0.353E-03 0.133E-02
-.144E+03 -.393E+02 -.994E+02 0.147E+03 0.390E+02 0.997E+02 -.229E+01 0.276E+00 -.342E+00 0.164E-02 0.198E-02 0.902E-03
0.230E+01 -.261E+02 -.160E+02 -.829E+01 0.295E+02 0.184E+02 0.599E+01 -.347E+01 -.244E+01 0.214E-03 -.107E-02 -.375E-03
0.370E+02 -.375E+02 0.104E+03 -.375E+02 0.380E+02 -.106E+03 0.469E+00 -.538E+00 0.262E+01 -.503E-03 -.794E-03 0.928E-03
0.971E+02 -.624E+02 0.127E+03 -.979E+02 0.633E+02 -.128E+03 0.892E+00 -.935E+00 0.111E+01 -.195E-03 -.227E-02 -.200E-03
0.312E+02 0.402E+02 0.479E+02 -.275E+02 -.441E+02 -.510E+02 -.364E+01 0.388E+01 0.305E+01 -.325E-03 -.193E-02 0.424E-04
-.168E+02 0.500E+02 -.114E+03 0.168E+02 -.498E+02 0.115E+03 0.299E-01 -.206E+00 -.918E+00 -.171E-03 -.167E-02 0.136E-02
-.757E+02 0.536E+02 -.947E+02 0.767E+02 -.543E+02 0.958E+02 -.985E+00 0.797E+00 -.114E+01 0.204E-04 -.147E-02 0.266E-02
0.553E+02 -.180E+01 0.405E+02 -.569E+02 0.449E+01 -.377E+02 0.165E+01 -.270E+01 -.282E+01 0.298E-02 -.274E-02 -.283E-02
0.824E+02 0.512E+02 0.433E+02 -.835E+02 -.518E+02 -.429E+02 0.110E+01 0.562E+00 -.411E+00 0.183E-02 0.118E-02 -.238E-03
-.305E+02 -.227E+02 0.200E+02 0.306E+02 0.236E+02 -.194E+02 -.172E+00 -.956E+00 -.660E+00 0.111E-02 0.684E-04 -.815E-03
0.395E+02 -.968E+01 0.205E+02 -.419E+02 0.114E+02 -.174E+02 0.242E+01 -.175E+01 -.307E+01 0.115E-02 -.112E-02 -.179E-02
-.116E+03 -.441E+02 -.429E+01 0.119E+03 0.462E+02 0.421E+01 -.264E+01 -.210E+01 0.671E-01 0.307E-02 -.607E-03 -.214E-02
-.796E+02 0.187E+02 -.184E+02 0.807E+02 -.185E+02 0.181E+02 -.107E+01 -.259E+00 0.351E+00 -.852E-03 -.190E-02 0.555E-03
0.583E+02 0.921E+02 0.344E+00 -.588E+02 -.929E+02 -.108E+01 0.576E+00 0.760E+00 0.731E+00 0.207E-02 0.169E-03 0.208E-03
0.139E+03 0.960E+02 0.386E+02 -.141E+03 -.978E+02 -.388E+02 0.239E+01 0.176E+01 0.202E+00 0.509E-03 -.501E-03 -.293E-03
-.726E+01 0.750E+02 0.317E+01 0.971E+01 -.772E+02 -.586E+01 -.246E+01 0.225E+01 0.269E+01 0.128E-02 -.210E-03 0.131E-03
-.525E+02 0.449E+02 -.421E+02 0.537E+02 -.478E+02 0.392E+02 -.119E+01 0.289E+01 0.293E+01 0.501E-03 0.258E-03 0.200E-02
-.192E+02 0.989E+00 -.745E+02 0.162E+02 0.433E+01 0.766E+02 0.296E+01 -.533E+01 -.211E+01 0.255E-03 0.109E-02 0.152E-02
0.765E+02 0.651E+02 0.533E+02 -.783E+02 -.667E+02 -.548E+02 0.176E+01 0.162E+01 0.148E+01 0.491E-03 0.117E-02 0.210E-02
0.715E+02 0.624E+02 0.146E+02 -.735E+02 -.633E+02 -.150E+02 0.209E+01 0.820E+00 0.332E+00 -.162E-02 -.146E-03 -.141E-03
-.752E+02 0.335E+02 -.643E+02 0.785E+02 -.401E+02 0.630E+02 -.327E+01 0.658E+01 0.134E+01 0.153E-02 0.233E-02 0.143E-02
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.170E+01 -.117E+01 -.875E+00 -.285E-03 0.378E-02 0.244E-02
-.155E+03 -.239E+02 -.147E+03 0.157E+03 0.240E+02 0.148E+03 -.256E+01 -.101E+00 -.147E+01 0.764E-03 -.389E-04 0.109E-02
-.476E+02 -.546E+02 0.335E+02 0.446E+02 0.544E+02 -.374E+02 0.298E+01 0.138E+00 0.392E+01 -.835E-04 0.186E-02 0.214E-03
0.727E+00 -.711E+02 -.461E+02 -.605E-01 0.723E+02 0.482E+02 -.652E+00 -.123E+01 -.205E+01 -.243E-02 0.201E-02 -.113E-02
0.118E+03 0.173E+01 0.130E+02 -.120E+03 -.282E+01 -.122E+02 0.202E+01 0.109E+01 -.759E+00 0.605E-04 0.167E-02 -.109E-02
-.224E+02 0.851E+01 0.831E+02 0.261E+02 -.120E+02 -.795E+02 -.370E+01 0.348E+01 -.362E+01 -.130E-02 0.116E-02 0.772E-03
-.839E+02 -.704E+02 0.156E+03 0.855E+02 0.710E+02 -.158E+03 -.161E+01 -.606E+00 0.142E+01 -.126E-02 0.179E-02 -.610E-03
-.135E+03 -.556E+02 0.682E+02 0.138E+03 0.555E+02 -.683E+02 -.319E+01 0.160E+00 0.128E+00 0.811E-03 0.201E-02 0.297E-03
0.409E+02 -.235E+02 0.552E+02 -.415E+02 0.279E+02 -.576E+02 0.555E+00 -.441E+01 0.248E+01 -.795E-03 0.173E-02 -.328E-02
0.954E+01 -.263E+02 -.194E+02 -.102E+02 0.278E+02 0.193E+02 0.702E+00 -.151E+01 0.400E-01 -.127E-02 0.183E-02 -.268E-02
-.760E+02 0.731E+01 0.111E+03 0.761E+02 -.644E+01 -.112E+03 -.729E-01 -.889E+00 0.137E+01 -.303E-02 0.303E-02 0.373E-03
-.154E+02 -.254E+02 0.970E+02 0.131E+02 0.295E+02 -.986E+02 0.231E+01 -.402E+01 0.158E+01 -.615E-03 0.148E-02 0.329E-03
-.132E+03 0.544E+02 0.167E+03 0.133E+03 -.550E+02 -.170E+03 -.889E+00 0.617E+00 0.297E+01 -.329E-02 0.203E-02 0.181E-02
-.105E+03 0.534E+02 0.799E+02 0.106E+03 -.541E+02 -.806E+02 -.520E+00 0.738E+00 0.719E+00 -.132E-02 -.187E-02 -.134E-02
-.452E+02 -.280E+01 -.800E+02 0.454E+02 0.249E+01 0.808E+02 -.221E+00 0.323E+00 -.822E+00 -.960E-03 -.246E-02 -.120E-02
0.237E+02 -.378E+02 -.136E+03 -.253E+02 0.387E+02 0.138E+03 0.161E+01 -.904E+00 -.269E+01 0.183E-03 -.115E-02 -.440E-02
-.177E+02 0.206E+02 -.455E+02 0.199E+02 -.242E+02 0.466E+02 -.227E+01 0.361E+01 -.113E+01 -.355E-03 -.651E-03 -.258E-02
-.285E+02 0.707E+02 0.372E+02 0.311E+02 -.737E+02 -.349E+02 -.254E+01 0.305E+01 -.233E+01 -.716E-03 -.248E-02 0.204E-02
0.406E+02 -.340E+02 0.623E+02 -.438E+02 0.389E+02 -.646E+02 0.315E+01 -.491E+01 0.233E+01 -.300E-02 0.363E-03 -.202E-02
0.659E+02 0.827E+02 0.157E+03 -.666E+02 -.844E+02 -.158E+03 0.605E+00 0.164E+01 0.112E+01 0.142E-02 0.192E-02 0.386E-02
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.484E+02 -.163E+03 0.998E+00 0.846E+00 0.174E+01 0.735E-03 0.354E-02 0.324E-02
0.186E+02 0.141E+02 0.301E+02 -.143E+02 -.196E+02 -.287E+02 -.431E+01 0.551E+01 -.132E+01 -.571E-03 0.443E-03 0.258E-03
-.861E+01 -.111E+03 -.662E+02 0.892E+01 0.113E+03 0.675E+02 -.304E+00 -.190E+01 -.127E+01 -.358E-02 -.430E-02 -.591E-02
-.449E+02 -.963E+02 -.717E+02 0.459E+02 0.970E+02 0.731E+02 -.924E+00 -.692E+00 -.137E+01 -.484E-02 -.134E-02 -.489E-02
0.633E+02 -.453E+01 0.323E+02 -.673E+02 0.645E+01 -.388E+02 0.404E+01 -.192E+01 0.650E+01 0.798E-03 -.127E-02 0.214E-02
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.188E+01 -.993E+00 -.189E+01 0.519E-02 -.441E-02 -.194E-02
0.108E+03 -.738E+02 -.425E+02 -.109E+03 0.745E+02 0.421E+02 0.973E+00 -.691E+00 0.334E+00 0.514E-02 -.356E-02 0.126E-02
0.450E+02 -.432E+02 0.299E+02 -.463E+02 0.440E+02 -.317E+02 0.129E+01 -.847E+00 0.179E+01 0.307E-02 -.642E-04 0.345E-02
-.272E+02 0.448E+02 0.585E+02 0.269E+02 -.446E+02 -.596E+02 0.318E+00 -.222E+00 0.110E+01 0.695E-03 0.851E-03 0.413E-02
-.611E+02 0.709E+02 0.537E+02 0.622E+02 -.714E+02 -.550E+02 -.107E+01 0.464E+00 0.124E+01 -.316E-03 0.196E-03 0.467E-02
0.108E+03 0.528E+01 0.642E+02 -.113E+03 -.514E+01 -.657E+02 0.492E+01 -.148E+00 0.152E+01 -.570E-02 -.154E-04 -.468E-02
-.129E+03 0.352E+02 -.941E+01 0.138E+03 -.363E+02 0.839E+01 -.825E+01 0.115E+01 0.102E+01 0.521E-02 0.114E-02 0.331E-02
-.407E+02 0.392E+02 0.506E+02 0.424E+02 -.408E+02 -.537E+02 -.177E+01 0.163E+01 0.309E+01 -.680E-04 -.318E-03 -.411E-02
0.825E+02 -.722E+02 -.121E+03 -.835E+02 0.748E+02 0.125E+03 0.107E+01 -.252E+01 -.472E+01 -.483E-02 0.452E-03 0.296E-02
-.970E+02 -.145E+02 0.729E+02 0.101E+03 0.135E+02 -.752E+02 -.352E+01 0.103E+01 0.237E+01 -.999E-03 -.158E-02 -.100E-02
0.706E+02 0.203E+01 -.741E+02 -.690E+02 -.349E+01 0.761E+02 -.160E+01 0.146E+01 -.201E+01 -.181E-02 0.217E-02 -.395E-02
0.311E+02 0.626E+02 0.117E+03 -.328E+02 -.643E+02 -.121E+03 0.172E+01 0.174E+01 0.358E+01 0.626E-03 -.713E-03 -.245E-02
-.154E+00 0.213E+02 -.135E+03 0.534E+00 -.218E+02 0.140E+03 -.386E+00 0.500E+00 -.541E+01 0.167E-02 -.141E-02 0.210E-02
0.114E+02 0.896E+02 0.831E+02 -.144E+02 -.965E+02 -.854E+02 0.305E+01 0.690E+01 0.233E+01 -.383E-02 0.635E-02 0.108E-02
0.651E+02 -.277E+02 0.683E+02 -.661E+02 0.283E+02 -.700E+02 0.104E+01 -.576E+00 0.175E+01 -.189E-02 -.288E-02 -.225E-02
0.134E+03 0.869E+01 0.207E+02 -.159E+03 -.238E+02 0.931E+01 0.246E+02 0.151E+02 -.300E+02 0.103E-02 -.120E-01 -.510E-02
0.637E+02 0.173E+03 -.168E+03 -.834E+02 -.223E+03 0.180E+03 0.197E+02 0.498E+02 -.123E+02 -.793E-02 0.351E-02 -.328E-02
0.722E+02 -.186E+03 0.237E+03 -.827E+02 0.227E+03 -.272E+03 0.105E+02 -.413E+02 0.349E+02 -.204E-02 0.748E-02 -.324E-02
-.273E+02 0.284E+03 -.140E+03 0.364E+02 -.328E+03 0.174E+03 -.910E+01 0.434E+02 -.344E+02 0.124E-02 -.120E-01 -.138E-01
-.169E+03 -.276E+03 0.211E+02 0.183E+03 0.330E+03 -.285E+02 -.139E+02 -.534E+02 0.739E+01 0.207E-02 -.403E-02 0.842E-02
-.640E+02 -.227E+02 0.104E+03 0.841E+02 0.350E+02 -.142E+03 -.200E+02 -.123E+02 0.374E+02 -.137E-03 0.149E-02 -.188E-02
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.161E+02 0.364E-02 -.816E-03 -.950E-02
0.158E+03 -.621E+02 0.176E+03 -.196E+03 0.788E+02 -.213E+03 0.381E+02 -.166E+02 0.363E+02 0.576E-03 -.168E-02 -.373E-02
-.117E+03 0.817E+02 -.250E+03 0.159E+03 -.993E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.315E-02 0.620E-02 0.969E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.910E+01 -.263E-02 0.566E-02 0.870E-02
-.156E+03 -.257E+02 -.142E+03 0.187E+03 0.178E+02 0.170E+03 -.311E+02 0.793E+01 -.278E+02 -.810E-03 0.183E-05 0.824E-02
-.243E+02 0.216E+03 0.106E+02 -.230E+01 -.262E+03 -.205E+02 0.266E+02 0.461E+02 0.995E+01 0.176E-02 -.528E-03 -.963E-02
-.246E+03 -.248E+03 0.179E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.347E+02 0.226E+02 0.156E-02 0.980E-02 0.517E-02
0.345E+03 0.132E+03 0.770E+01 -.395E+03 -.152E+03 0.215E+01 0.501E+02 0.200E+02 -.986E+01 0.159E-02 -.131E-01 -.423E-02
-.252E+03 -.996E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.313E+02 -.393E+01 -.410E+02 0.436E-03 0.365E-02 0.645E-02
-.213E+03 -.569E+02 -.192E+03 0.234E+03 0.832E+02 0.217E+03 -.211E+02 -.263E+02 -.247E+02 -.841E-02 0.116E-01 -.498E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.443E+02 0.132E+02 0.117E-01 -.709E-02 -.434E-02
-.111E+03 -.660E+02 0.196E+03 0.155E+03 0.913E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 0.755E-02 -.138E-02 -.631E-02
0.218E+03 0.158E+03 0.164E+02 -.269E+03 -.177E+03 -.712E+01 0.506E+02 0.186E+02 -.925E+01 0.115E-02 -.684E-03 -.199E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.158E+02 -.380E-02 0.185E-03 0.704E-02
0.113E+03 -.984E+02 -.973E+02 -.122E+03 0.126E+03 0.131E+03 0.843E+01 -.276E+02 -.332E+02 0.483E-03 -.535E-02 -.734E-04
0.219E+03 0.533E+02 -.135E+03 -.244E+03 -.638E+02 0.181E+03 0.256E+02 0.105E+02 -.454E+02 -.123E-01 0.115E-01 -.643E-02
-.227E+03 0.105E+03 0.315E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.371E+02 0.384E-02 -.125E-03 0.550E-02
0.883E+02 -.140E+03 -.273E+03 -.112E+03 0.167E+03 0.315E+03 0.240E+02 -.270E+02 -.411E+02 0.414E-02 0.251E-02 -.872E-02
-.109E+02 0.829E+02 0.274E+03 0.177E+02 -.825E+02 -.330E+03 -.683E+01 -.399E+00 0.559E+02 0.613E-02 -.137E-01 0.149E-02
-.103E+02 -.422E+02 0.204E+01 0.105E+02 0.477E+02 -.429E+01 -.205E+00 -.554E+01 0.227E+01 -.190E-03 -.164E-04 -.863E-04
-.430E+01 0.563E+02 -.475E+02 0.379E+01 -.616E+02 0.500E+02 0.516E+00 0.535E+01 -.244E+01 0.330E-04 -.544E-03 -.933E-04
-.421E+02 -.143E+02 0.544E+02 0.455E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.455E+01 0.548E-03 0.388E-03 0.391E-03
-.241E+02 -.428E+02 0.186E+02 0.279E+02 0.472E+02 -.182E+02 -.383E+01 -.442E+01 -.454E+00 0.446E-03 0.499E-03 -.861E-04
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.241E+02 0.362E+01 0.114E+01 -.435E+01 0.157E-03 -.372E-03 -.468E-03
0.564E+02 0.469E+02 -.255E+01 -.603E+02 -.512E+02 0.199E+01 0.393E+01 0.427E+01 0.567E+00 0.113E-03 0.153E-04 -.566E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.361E+01 0.432E+01 0.180E+01 -.257E-04 -.630E-03 -.791E-03
-.639E+02 -.512E+01 -.115E+01 0.697E+02 0.532E+01 0.169E+01 -.585E+01 -.191E+00 -.524E+00 0.481E-03 -.315E-04 -.774E-03
0.289E+02 -.353E+02 -.111E+02 -.323E+02 0.395E+02 0.134E+02 0.336E+01 -.422E+01 -.225E+01 0.530E-04 0.299E-03 -.388E-03
0.440E+02 0.103E+01 0.174E+02 -.498E+02 -.184E+01 -.174E+02 0.579E+01 0.812E+00 0.133E-01 -.202E-03 -.807E-04 -.465E-03
0.399E+02 -.227E+02 0.222E+01 -.440E+02 0.260E+02 -.475E+01 0.416E+01 -.335E+01 0.253E+01 -.104E-03 -.212E-04 0.345E-03
-.237E+02 0.309E+02 -.249E+02 0.280E+02 -.342E+02 0.274E+02 -.428E+01 0.328E+01 -.251E+01 -.679E-04 0.555E-04 0.144E-03
-.264E+01 0.382E+02 -.614E+02 0.277E+01 -.427E+02 0.654E+02 -.137E+00 0.449E+01 -.398E+01 0.221E-03 0.239E-03 0.995E-03
-.433E+02 0.233E+02 -.558E+02 0.474E+02 -.235E+02 0.600E+02 -.408E+01 0.237E+00 -.415E+01 0.195E-03 -.444E-05 0.833E-03
0.326E+02 -.247E+02 0.331E+02 -.328E+02 0.294E+02 -.368E+02 0.280E+00 -.470E+01 0.371E+01 -.559E-03 0.252E-03 -.409E-03
0.406E+02 -.272E+02 0.346E+02 -.450E+02 0.278E+02 -.386E+02 0.439E+01 -.593E+00 0.393E+01 -.460E-03 0.314E-03 0.417E-03
-.562E+02 0.224E+01 0.156E+02 0.605E+02 -.362E+01 -.193E+02 -.433E+01 0.138E+01 0.370E+01 0.351E-04 0.373E-03 0.604E-04
-.711E+02 -.897E+01 -.118E+02 0.767E+02 0.916E+01 0.135E+02 -.561E+01 -.196E+00 -.166E+01 0.944E-05 0.291E-03 0.329E-04
0.452E+02 -.284E+02 -.233E+02 -.496E+02 0.300E+02 0.269E+02 0.433E+01 -.156E+01 -.357E+01 -.458E-03 -.234E-03 0.161E-03
0.751E+02 -.189E+01 0.962E+01 -.807E+02 0.151E+01 -.113E+02 0.559E+01 0.384E+00 0.167E+01 -.678E-03 -.968E-04 0.326E-03
-.519E+02 -.368E+02 0.302E+02 0.566E+02 0.404E+02 -.305E+02 -.469E+01 -.361E+01 0.271E+00 -.223E-03 0.278E-04 -.235E-03
0.483E+02 0.327E+02 -.618E+01 -.530E+02 -.363E+02 0.640E+01 0.468E+01 0.361E+01 -.232E+00 -.359E-03 -.239E-03 -.307E-03
0.655E+02 0.178E+02 0.126E+02 -.697E+02 -.200E+02 -.163E+02 0.417E+01 0.217E+01 0.375E+01 -.171E-03 -.534E-04 -.141E-03
0.653E+02 0.123E+02 -.874E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.237E+00 -.156E+01 -.767E-03 -.115E-03 0.988E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.340E+02 0.533E+02 -.403E+01 -.168E+01 -.383E+01 0.199E-03 0.130E-03 0.401E-03
-.710E+02 -.835E+01 -.314E+02 0.768E+02 0.812E+01 0.301E+02 -.576E+01 0.228E+00 0.133E+01 0.168E-03 0.550E-03 0.328E-03
0.116E+02 -.697E+01 0.421E+02 -.109E+02 0.726E+01 -.480E+02 -.757E+00 -.291E+00 0.589E+01 0.247E-03 -.299E-03 0.475E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.281E+01 0.333E+01 0.144E-03 -.549E-03 -.914E-04
-.175E+01 0.146E+02 -.592E+02 0.129E+01 -.144E+02 0.649E+02 0.460E+00 -.229E+00 -.569E+01 0.152E-04 -.639E-04 -.358E-03
-.374E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.320E+01 -.242E-03 -.563E-04 0.111E-03
-.402E+02 -.251E+02 -.961E+01 0.449E+02 0.287E+02 0.970E+01 -.473E+01 -.359E+01 -.903E-01 0.412E-03 -.162E-03 -.387E-03
0.555E+02 0.318E+02 0.182E+02 -.604E+02 -.352E+02 -.183E+02 0.486E+01 0.337E+01 0.994E-01 0.581E-04 -.159E-03 -.122E-03
0.413E+02 0.309E+02 0.386E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.244E+01 -.453E-03 -.168E-03 0.300E-04
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.296E-01 0.827E+00 -.629E-03 0.272E-03 -.180E-03
-.457E+02 -.331E+02 -.477E+02 0.485E+02 0.373E+02 0.505E+02 -.281E+01 -.427E+01 -.279E+01 -.996E-04 0.806E-03 0.638E-03
-.680E+02 -.687E+01 -.522E+02 0.737E+02 0.621E+01 0.538E+02 -.575E+01 0.655E+00 -.155E+01 0.243E-03 0.676E-03 0.500E-03
0.645E+01 -.261E+02 -.575E+02 -.816E+01 0.278E+02 0.627E+02 0.172E+01 -.165E+01 -.518E+01 -.362E-03 0.418E-03 -.276E-03
0.732E+02 0.116E+02 -.493E-01 -.790E+02 -.124E+02 0.118E+01 0.573E+01 0.801E+00 -.112E+01 -.462E-03 0.155E-03 -.609E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.704E+02 -.152E+01 -.248E+01 0.515E+01 -.190E-03 0.199E-03 -.264E-03
-.411E+02 -.185E+02 0.138E+02 0.469E+02 0.196E+02 -.147E+02 -.576E+01 -.111E+01 0.981E+00 -.181E-03 0.146E-03 0.171E-03
-.406E+02 0.217E+02 0.635E+02 0.429E+02 -.231E+02 -.688E+02 -.231E+01 0.135E+01 0.526E+01 -.296E-03 0.261E-03 0.560E-04
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 -.545E-04 0.325E-05 -.535E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.548E+02 -.581E+02 0.483E-01 0.504E+01 0.300E+01 0.347E-03 0.328E-03 0.665E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.223E+02 -.660E+02 0.353E+01 0.629E+00 0.463E+01 0.568E-03 0.405E-03 0.664E-03
-.998E-02 -.463E+02 -.372E+02 -.104E+00 0.514E+02 0.401E+02 0.119E+00 -.507E+01 -.295E+01 -.513E-03 -.158E-03 -.844E-03
-.276E+02 -.340E+02 -.469E+02 0.310E+02 0.345E+02 0.516E+02 -.334E+01 -.482E+00 -.477E+01 -.435E-03 -.324E-04 -.264E-03
0.378E+02 -.162E+02 -.447E+02 -.399E+02 0.176E+02 0.501E+02 0.208E+01 -.136E+01 -.535E+01 0.834E-03 -.813E-03 -.340E-04
0.439E+02 -.294E+02 -.180E+02 -.488E+02 0.325E+02 0.184E+02 0.484E+01 -.309E+01 -.431E+00 0.502E-03 -.479E-03 0.441E-03
-.143E+02 0.261E+02 0.248E+02 0.165E+02 -.277E+02 -.299E+02 -.221E+01 0.152E+01 0.507E+01 0.726E-04 0.143E-03 0.132E-02
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.386E+02 -.214E+02 -.495E+01 0.292E+01 0.463E+00 -.752E-03 0.229E-03 0.103E-02
0.561E+02 0.237E+01 0.318E+02 -.617E+02 -.422E+01 -.361E+02 0.558E+01 0.185E+01 0.431E+01 -.152E-03 0.354E-03 -.204E-03
0.932E+01 -.180E+02 0.176E+02 -.122E+02 0.198E+02 -.225E+02 0.291E+01 -.182E+01 0.486E+01 0.815E-03 0.272E-04 0.868E-03
-----------------------------------------------------------------------------------------------
0.800E+01 0.499E+01 0.606E+02 0.129E-11 -.313E-12 0.767E-12 -.803E+01 -.503E+01 -.606E+02 -.561E-02 -.944E-02 -.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60441 6.02088 11.88509 -0.000086 -0.000192 0.001511
0.29867 6.72027 12.48496 0.004079 0.000521 0.007335
0.38379 7.99571 11.90796 0.007844 -0.009050 0.012548
12.77446 8.10982 10.87605 0.005647 0.008444 0.002558
1.30623 8.93933 12.34611 -0.005060 -0.005758 -0.000159
2.11945 8.52318 13.39431 -0.004256 0.004610 0.000711
2.04696 7.20569 0.48350 -0.009491 0.012777 -0.012156
1.14016 6.25273 0.03374 0.009099 0.002982 0.012773
2.89814 7.17602 1.70129 -0.006737 -0.000549 0.005678
3.01319 9.32023 0.76602 -0.002402 -0.004542 -0.001846
3.65885 9.07519 3.13402 -0.001736 0.004790 -0.002329
4.59340 10.09972 3.27531 -0.004945 0.002486 0.005517
4.67738 10.81353 4.47254 0.000482 0.000966 -0.003016
3.82190 10.48400 5.52192 0.002513 0.008276 -0.000648
2.89315 9.44317 5.38938 -0.000849 0.006834 -0.004884
2.81254 8.74032 4.20042 -0.008025 0.006421 0.006745
4.46543 12.29021 7.04429 0.007384 0.002792 -0.001551
5.85371 12.39459 7.07935 0.002467 -0.000462 -0.004683
6.43583 0.05224 7.62285 0.000578 -0.003380 -0.000711
5.62700 1.06000 8.15133 0.000045 0.003322 0.007207
4.23438 0.96157 8.07374 -0.006278 0.005662 0.001115
3.65945 13.31146 7.53504 0.001236 0.007227 -0.002936
7.18266 2.08693 9.84965 0.000106 -0.000657 0.004056
7.30028 3.45673 10.42297 -0.000239 0.014442 0.005177
6.33854 4.27001 9.81541 0.009292 0.006080 0.005642
5.65294 3.47252 8.77506 -0.003319 -0.004883 -0.001029
6.13297 5.60030 10.17153 0.003453 0.009014 0.001964
7.00719 6.08456 11.13752 0.007263 -0.002886 -0.001092
7.98852 5.27876 11.72079 -0.004600 -0.000801 -0.007402
8.15939 3.93459 11.40736 0.006762 0.002973 0.006613
8.84114 6.13308 12.57641 0.005770 -0.010926 -0.008568
7.19899 7.47792 11.62620 0.000237 -0.003139 -0.013774
9.26198 8.59205 12.57541 -0.008133 -0.009518 -0.008005
10.26533 8.49944 0.07897 -0.003790 0.005536 -0.009020
11.25472 9.47360 0.10985 -0.005036 -0.001116 -0.001439
11.22433 10.56363 12.67406 0.010736 0.005030 0.005487
10.18953 10.66727 11.74465 0.010117 -0.007326 0.010400
9.21023 9.68086 11.68978 0.003596 -0.009860 0.000903
12.58041 11.97350 0.45607 0.000767 -0.004370 0.012182
0.44929 12.10654 0.83245 -0.002036 -0.004592 -0.006148
0.76843 12.50741 2.13625 -0.001788 -0.006435 -0.011303
13.20924 12.80921 3.02880 0.000238 -0.000073 -0.001723
11.87553 12.78206 2.59794 -0.007063 -0.004293 -0.004642
11.55604 12.35071 1.32648 0.000914 0.000297 0.001857
12.55707 12.33399 5.32536 0.004865 0.005090 0.004546
12.61163 13.05011 6.60573 -0.009346 -0.001442 0.002834
0.19490 0.49919 6.50516 -0.015201 0.000310 0.008452
0.67693 0.54931 5.07927 0.000613 0.005697 0.005606
0.61254 1.19198 7.63931 0.008495 0.001365 -0.007242
13.31485 0.98997 8.79012 0.007239 0.001269 0.002052
12.15131 0.22520 8.76704 0.007575 -0.000435 -0.006576
11.78779 12.91098 7.71174 -0.011377 0.011983 0.013148
11.45640 0.33331 10.06318 -0.003113 0.001454 -0.012325
0.04684 1.51635 10.20590 -0.004288 0.001034 0.007943
11.92411 1.50284 12.22167 -0.006430 -0.001743 0.002470
10.57473 1.51820 12.62104 -0.010199 -0.001424 0.003009
10.20950 1.93231 0.41937 -0.000727 -0.001913 -0.005301
11.18064 2.39905 1.30670 -0.005921 -0.000649 -0.000385
12.52571 2.36439 0.93077 0.001348 -0.002505 -0.002821
12.89875 1.92515 13.14584 -0.007259 -0.001019 0.002648
9.78674 3.39286 3.07150 0.000228 0.002404 -0.001821
8.83623 4.03702 2.27228 -0.006781 0.003043 -0.000424
7.77065 4.72126 2.86486 0.004976 -0.004859 0.006451
7.64379 4.76669 4.25200 -0.006129 0.005821 0.004831
8.58992 4.10488 5.04850 -0.002651 0.000970 -0.001947
9.64974 3.41795 4.46805 -0.008723 0.007724 -0.005921
5.40888 5.39457 5.42273 -0.002250 -0.000651 -0.001049
5.13514 6.53563 6.37292 -0.006210 -0.004594 -0.007693
6.24556 7.38801 6.36331 -0.007268 0.002554 0.007740
7.18827 6.89857 5.33303 0.002334 0.002025 0.005772
6.39176 8.46791 7.23197 0.008914 0.004334 -0.008267
5.32266 8.67838 8.09176 0.002488 -0.000505 -0.005987
4.16713 7.89550 8.05118 0.005901 -0.001428 -0.007762
4.04218 6.79195 7.20285 -0.008305 -0.002156 0.002692
3.16537 8.52181 8.96240 -0.001856 0.000104 -0.001731
5.12576 9.77808 9.06790 0.001281 0.001696 -0.003314
3.06525 10.81299 10.04066 -0.011336 -0.003923 -0.004930
1.70081 10.96911 9.77149 -0.006653 -0.007729 -0.006374
1.03029 12.13637 10.12674 -0.002496 0.002009 -0.004931
1.73305 13.21564 10.66914 0.006375 -0.015332 -0.003344
3.06307 13.01788 11.05457 0.017516 -0.005764 -0.000145
3.72241 11.82176 10.76758 -0.000694 -0.000011 -0.002652
1.49280 3.66937 10.06532 -0.005769 0.000285 0.001322
0.09333 3.09034 10.21732 0.012821 -0.009198 -0.019263
12.56860 3.61544 9.23063 -0.001574 -0.003616 0.003345
12.96753 4.32584 8.15090 0.000908 -0.012581 0.004098
0.90564 4.55176 7.87231 -0.004942 -0.002255 -0.003178
1.86157 4.21000 8.76603 -0.000720 -0.010313 -0.000641
11.07881 5.88643 7.94644 -0.004554 0.000632 0.007296
10.87227 7.01297 7.03294 0.001538 0.000850 -0.000690
11.51567 6.72849 5.81964 0.008549 -0.016155 -0.012873
12.30110 5.48353 6.00410 -0.002596 0.000673 -0.007707
11.39153 7.55316 4.70490 -0.003756 0.004218 0.000273
10.63475 8.69917 4.92235 0.000192 0.000609 0.003145
10.11427 9.03087 6.17536 -0.002395 0.012179 0.008847
10.19078 8.19564 7.27658 0.004295 -0.016068 0.002674
9.33804 10.27800 6.05371 0.005775 -0.004737 -0.006957
10.10015 9.68179 3.94505 -0.001920 0.005782 0.005445
8.61811 11.70835 4.17476 -0.005748 0.008528 -0.001626
7.82234 11.59494 3.03152 -0.010552 -0.005122 -0.013813
7.02572 12.66431 2.62305 -0.005876 0.002896 -0.004146
7.02972 0.37882 3.33892 0.005467 0.000971 0.006510
7.86987 0.50463 4.45001 0.004472 0.018486 0.009528
8.66551 12.91669 4.88103 0.002448 0.004668 0.004791
5.58217 1.73487 1.94747 -0.001105 0.007891 -0.001460
4.39417 2.46257 2.05290 -0.004572 0.006255 0.002970
3.75152 2.87185 0.88785 -0.004592 0.004020 -0.001791
4.27563 2.58370 13.10301 -0.000459 -0.002166 0.001438
5.46009 1.85178 13.02252 -0.001758 -0.002638 -0.008129
6.13357 1.41707 0.70439 0.000383 0.001206 0.003978
12.06320 6.91350 10.96947 0.004312 -0.005802 0.006616
3.39546 8.49601 1.86055 -0.002818 0.001894 0.002754
6.18702 2.17201 8.84045 -0.003225 0.002247 0.003492
8.40251 7.47036 12.37769 0.000770 -0.003301 -0.007049
13.38887 13.02915 4.42766 -0.003306 -0.006473 0.007359
12.28163 1.07816 10.90644 0.003733 0.000620 0.004784
6.72050 5.64637 4.91267 -0.000462 -0.001461 0.002393
3.76790 9.68850 9.50168 -0.004322 -0.001359 -0.002520
12.04497 5.05106 7.34850 -0.000835 -0.004854 0.004065
9.31299 10.59173 4.69165 0.001607 -0.000220 -0.001377
3.78312 11.11622 6.74063 0.005151 0.017223 0.004367
12.18059 4.89846 12.12838 0.002913 -0.021357 0.007807
12.52994 9.01535 10.09118 0.004571 0.005072 -0.001094
3.10064 6.24478 2.46521 -0.001624 0.006632 0.013365
3.31985 10.49337 0.62515 0.003939 0.012621 0.000585
12.25358 11.50963 12.67119 0.009598 -0.002116 0.007293
7.76642 1.07287 10.19007 -0.001491 -0.012253 0.009754
4.79587 3.84876 7.98719 -0.003250 -0.001431 -0.002886
9.76065 5.77215 13.29322 0.006414 -0.002386 0.002794
6.48425 8.44702 11.41922 0.001780 0.003515 -0.006951
10.93269 2.77573 2.62011 -0.000951 0.002443 -0.007774
11.94699 11.30048 5.08610 -0.004192 -0.002362 -0.000411
1.50659 1.28466 4.57646 0.001564 -0.007635 -0.001329
10.34610 13.34320 10.34755 0.003631 0.008613 -0.006421
2.25288 3.74551 11.03705 0.012310 -0.001084 -0.006569
1.23268 1.03294 10.84240 0.004876 -0.001754 0.003536
4.70793 4.44773 5.13263 -0.003045 0.001329 -0.002607
8.18356 7.45725 4.89276 -0.004748 0.001183 0.003537
2.02623 8.12262 9.17510 0.006192 -0.001571 -0.003549
5.93881 10.61661 9.41002 0.001503 0.001231 -0.005733
6.20124 1.45010 3.15072 0.000972 -0.000087 -0.012015
10.52805 5.68080 9.02698 0.014912 -0.000973 -0.014426
13.05175 4.92145 5.22606 0.002017 -0.006754 -0.009464
8.78167 10.89435 6.95929 -0.005051 0.003465 0.007807
10.23779 9.70030 2.73659 0.000416 0.003018 0.015267
1.34604 9.94731 11.93834 0.005807 -0.010069 0.013641
1.04617 5.26525 0.48651 -0.001889 0.003135 0.001956
5.23121 10.37017 2.43649 -0.004075 -0.006784 -0.003066
5.38687 11.63336 4.56768 0.005892 0.001703 -0.003620
2.21363 9.22469 6.21408 0.007673 0.013310 -0.004176
2.07148 7.94952 4.08546 -0.003217 0.002402 0.004693
6.49785 11.58994 6.73251 0.011079 -0.000354 -0.004286
7.51966 0.10700 7.70904 0.005128 0.002341 0.010928
3.60855 1.74210 8.49902 -0.006528 0.011270 0.012603
2.58170 13.16992 7.52871 0.001344 0.004093 0.000005
5.36931 6.21938 9.70295 0.008060 -0.005983 -0.003517
8.93909 3.32748 11.86788 -0.006775 -0.000098 -0.001604
10.28847 7.69026 0.80103 -0.005079 0.000290 -0.009023
12.02996 9.42922 0.87308 0.000470 -0.001242 0.005974
10.14518 11.51656 11.06568 0.003995 -0.005587 0.001360
8.40807 9.77093 10.95870 -0.004516 -0.006626 -0.016870
1.24692 11.84748 0.13606 0.001246 -0.001617 0.007284
1.81125 12.54180 2.45284 0.003693 0.000302 0.005218
11.07711 13.07534 3.27868 -0.001625 0.004725 0.007542
10.51641 12.28073 1.00944 0.004565 0.001200 0.005838
1.47690 1.85344 7.60643 0.004797 0.004453 0.005437
10.92410 12.24376 7.74400 0.010874 0.003365 -0.003112
9.80734 1.14482 11.94544 -0.002286 -0.005238 -0.002344
9.16153 1.89304 0.71530 -0.000702 0.000906 -0.005561
13.28547 2.68391 1.64580 0.000538 0.000366 0.003962
0.48644 1.88820 12.89150 -0.003833 -0.006328 0.002513
8.96571 4.07231 1.19415 -0.010202 0.000838 -0.009663
7.05328 5.25356 2.23853 -0.005040 0.005897 0.006804
8.50178 4.15239 6.13632 0.001299 0.002620 0.002282
10.39915 2.91460 5.08121 -0.002543 0.002947 -0.007691
7.26652 9.11799 7.24003 -0.003740 0.000602 0.003421
3.14608 6.17567 7.18558 -0.004181 -0.002477 -0.005785
1.12421 10.16960 9.31437 -0.001710 -0.013810 -0.011484
13.43144 12.16010 9.96720 0.002603 -0.010695 -0.003000
3.59107 0.34928 11.53748 0.007020 -0.004478 0.001414
4.76233 11.70485 11.06090 -0.006022 -0.009239 -0.008213
13.23139 3.38773 11.22699 0.008131 -0.004820 0.006138
11.51148 3.44877 9.43353 0.007314 -0.002085 0.002732
1.17788 5.02925 6.93044 -0.002424 -0.006975 0.002736
2.91418 4.42575 8.58777 -0.000825 -0.002611 -0.003872
11.82278 7.30364 3.73499 0.001114 -0.005809 0.001066
9.74009 8.43970 8.23877 -0.001331 0.005841 0.001104
7.80159 10.65615 2.47884 -0.004097 -0.001196 -0.003501
6.36948 12.54926 1.76150 0.002939 0.002668 0.009621
7.85388 1.44098 5.00353 0.004139 0.008426 0.006706
9.29684 13.00896 5.76238 0.001252 0.004295 -0.000807
4.00837 2.71065 3.04257 -0.005417 0.008825 0.003526
2.83212 3.45389 0.96510 -0.004808 0.008252 0.000240
5.87807 1.57310 12.05517 -0.003588 -0.001091 -0.008204
7.07057 0.86688 0.62825 -0.005347 0.005666 -0.006668
11.27963 6.65988 10.35892 0.007825 -0.002912 0.004333
3.75610 2.90753 12.20337 -0.004511 -0.003264 0.000042
-----------------------------------------------------------------------------------
total drift: -0.029713 -0.045055 0.026624
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4892372817 eV
energy without entropy= -1428.5374222471 energy(sigma->0) = -1428.50529894
d Force = 0.4237572E-03[ 0.287E-03, 0.561E-03] d Energy = 0.4308603E-03-0.710E-05
d Force =-0.4480336E+00[-0.448E+00,-0.448E+00] d Ewald =-0.4480329E+00-0.667E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000431 1 .order -0.000424 -0.000561 -0.000287
(g-gl).g = 0.219E-02 g.g = 0.213E-02 gl.gl = 0.390E-02
g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho =-0.385E-04
gamma = 0.56134
trial = 0.26637
opt step = 0.54555 (harmonic = 0.54555) maximal distance =0.00123968
next E = -1428.489381 (d E = -0.00057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3031510E-04 (-0.5938299E-02)
number of electron 692.0000032 magnetization
augmentation part 29.5066808 magnetization
free energy = -0.142848927379E+04 energy without entropy= -0.142853746887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1039383E-03 (-0.1353099E-03)
number of electron 692.0000032 magnetization
augmentation part 29.5060706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
0.9542
free energy = -0.142848937773E+04 energy without entropy= -0.142853764120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.6787137E-05 (-0.3854353E-05)
number of electron 692.0000032 magnetization
augmentation part 29.5060706 magnetization
free energy = -0.142848937094E+04 energy without entropy= -0.142853759506E+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 -57.1249 2 -55.2151 3 -55.2342 4 -57.1493 5 -55.0749
6 -55.2810 7 -55.2991 8 -55.1827 9 -57.2238 10 -57.2399
11 -55.3453 12 -54.4262 13 -54.3060 14 -55.8593 15 -54.3633
16 -54.4759 17 -55.6719 18 -54.2479 19 -54.3484 20 -55.3981
21 -54.3991 22 -54.2376 23 -57.4089 24 -55.5195 25 -55.5174
26 -57.4555 27 -55.4190 28 -55.5252 29 -55.4888 30 -55.3361
31 -57.3815 32 -57.4345 33 -55.3062 34 -54.1097 35 -54.0574
36 -55.4146 37 -53.8626 38 -54.1265 39 -55.5593 40 -54.1268
41 -54.2961 42 -55.2458 43 -54.2540 44 -54.1115 45 -57.2952
46 -55.3227 47 -55.4032 48 -57.2911 49 -55.2699 50 -55.4750
51 -55.2457 52 -55.1910 53 -56.9338 54 -57.4820 55 -55.3629
56 -54.1930 57 -54.2804 58 -55.6887 59 -54.1665 60 -54.2635
61 -55.9694 62 -54.3712 63 -54.5526 64 -55.3993 65 -54.6569
66 -54.5008 67 -57.2076 68 -55.3831 69 -55.3833 70 -57.2723
71 -55.2224 72 -55.3274 73 -55.3741 74 -55.3041 75 -57.3164
76 -57.1613 77 -55.3024 78 -54.1595 79 -54.2112 80 -55.7382
81 -54.1251 82 -54.1816 83 -56.4351 84 -55.0054 85 -54.9999
86 -56.0167 87 -55.1680 88 -54.6061 89 -57.8536 90 -55.5829
91 -55.5869 92 -57.6942 93 -55.3957 94 -55.4245 95 -55.4042
96 -55.3854 97 -57.3301 98 -57.2787 99 -55.4292 100 -54.5277
101 -54.4197 102 -55.8474 103 -54.2982 104 -54.5054 105 -55.4488
106 -53.7776 107 -53.8408 108 -53.6411 109 -53.9713 110 -54.0367
111 -70.2525 112 -70.6005 113 -70.8936 114 -70.8505 115 -70.6746
116 -70.5494 117 -70.5824 118 -70.6820 119 -71.1669 120 -70.7837
121 -77.2456 122 -75.8163 123 -75.7921 124 -75.9228 125 -75.9751
126 -76.8384 127 -76.0789 128 -76.1747 129 -76.1216 130 -76.1365
131 -77.2820 132 -76.0747 133 -75.9253 134 -75.5163 135 -75.7421
136 -77.1772 137 -75.8359 138 -76.0057 139 -76.0017 140 -75.8657
141 -77.1263 142 -76.6805 143 -76.4204 144 -76.0494 145 -75.9738
146 -37.9294 147 -38.0843 148 -37.6068 149 -37.6192 150 -37.7354
151 -37.7471 152 -37.4687 153 -37.4957 154 -37.7351 155 -37.6352
156 -38.3842 157 -38.1892 158 -37.2648 159 -37.3963 160 -36.9356
161 -37.2620 162 -37.3138 163 -37.4053 164 -37.5600 165 -37.4204
166 -38.2669 167 -38.0983 168 -37.2330 169 -37.7035 170 -37.3946
171 -37.4181 172 -37.6052 173 -37.7089 174 -38.0146 175 -37.8496
176 -38.1554 177 -38.2472 178 -37.2569 179 -37.6619 180 -37.3589
181 -37.1869 182 -37.8518 183 -38.0912 184 -38.1696 185 -37.7262
186 -38.3203 187 -38.3551 188 -37.6894 189 -37.7345 190 -37.5875
191 -37.8038 192 -36.8788 193 -37.0351 194 -37.3276 195 -37.5668
196 -39.8326 197 -36.8034
E-fermi : -0.3750 XC(G=0): -7.3711 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9704 2.00000
2 -22.6528 2.00000
3 -22.6255 2.00000
4 -22.6045 2.00000
5 -22.5864 2.00000
6 -22.5629 2.00000
7 -22.5526 2.00000
8 -22.5201 2.00000
9 -22.4422 2.00000
10 -22.4221 2.00000
11 -22.3800 2.00000
12 -22.3707 2.00000
13 -22.3312 2.00000
14 -22.2497 2.00000
15 -22.2015 2.00000
16 -22.0845 2.00000
17 -22.0657 2.00000
18 -21.9616 2.00000
19 -21.9121 2.00000
20 -21.8683 2.00000
21 -21.8628 2.00000
22 -21.8427 2.00000
23 -21.7793 2.00000
24 -21.7161 2.00000
25 -21.4787 2.00000
26 -20.2649 2.00000
27 -19.9214 2.00000
28 -19.8674 2.00000
29 -19.8566 2.00000
30 -19.7481 2.00000
31 -19.7097 2.00000
32 -19.7033 2.00000
33 -19.6697 2.00000
34 -19.6265 2.00000
35 -19.3583 2.00000
36 -18.1517 2.00000
37 -18.0741 2.00000
38 -17.9456 2.00000
39 -17.9082 2.00000
40 -17.7254 2.00000
41 -17.2674 2.00000
42 -17.1095 2.00000
43 -17.0924 2.00000
44 -16.9572 2.00000
45 -16.8800 2.00000
46 -16.8213 2.00000
47 -16.7443 2.00000
48 -16.6663 2.00000
49 -16.5674 2.00000
50 -16.3896 2.00000
51 -16.0035 2.00000
52 -15.9306 2.00000
53 -15.8377 2.00000
54 -15.7293 2.00000
55 -15.5990 2.00000
56 -15.3399 2.00000
57 -15.2643 2.00000
58 -15.2220 2.00000
59 -15.0438 2.00000
60 -14.9800 2.00000
61 -14.9636 2.00000
62 -14.7622 2.00000
63 -14.7326 2.00000
64 -14.7001 2.00000
65 -14.3995 2.00000
66 -14.3230 2.00000
67 -14.2668 2.00000
68 -14.1992 2.00000
69 -14.1754 2.00000
70 -14.1520 2.00000
71 -14.0630 2.00000
72 -14.0038 2.00000
73 -13.9609 2.00000
74 -13.9482 2.00000
75 -13.9031 2.00000
76 -13.8436 2.00000
77 -13.6939 2.00000
78 -13.6306 2.00000
79 -13.4721 2.00000
80 -13.3642 2.00000
81 -13.0205 2.00000
82 -12.8980 2.00000
83 -12.8729 2.00000
84 -12.7530 2.00000
85 -12.6383 2.00000
86 -12.5370 2.00000
87 -12.5238 2.00000
88 -12.4811 2.00000
89 -12.4271 2.00000
90 -12.2657 2.00000
91 -12.1555 2.00000
92 -11.9875 2.00000
93 -11.9339 2.00000
94 -11.7149 2.00000
95 -11.6767 2.00000
96 -11.5963 2.00000
97 -11.4451 2.00000
98 -11.4287 2.00000
99 -11.3033 2.00000
100 -11.1806 2.00000
101 -11.1445 2.00000
102 -11.0493 2.00000
103 -11.0213 2.00000
104 -10.9722 2.00000
105 -10.9518 2.00000
106 -10.8747 2.00000
107 -10.8113 2.00000
108 -10.6671 2.00000
109 -10.6256 2.00000
110 -10.5506 2.00000
111 -10.5281 2.00000
112 -10.5040 2.00000
113 -10.3981 2.00000
114 -10.3524 2.00000
115 -10.3136 2.00000
116 -10.2512 2.00000
117 -10.2445 2.00000
118 -10.1775 2.00000
119 -10.1632 2.00000
120 -10.0767 2.00000
121 -10.0362 2.00000
122 -9.9812 2.00000
123 -9.8978 2.00000
124 -9.7784 2.00000
125 -9.6887 2.00000
126 -9.5528 2.00000
127 -9.4509 2.00000
128 -9.3977 2.00000
129 -9.3093 2.00000
130 -9.1966 2.00000
131 -9.1537 2.00000
132 -9.0944 2.00000
133 -9.0790 2.00000
134 -9.0212 2.00000
135 -8.9268 2.00000
136 -8.8387 2.00000
137 -8.7934 2.00000
138 -8.7794 2.00000
139 -8.7615 2.00000
140 -8.6846 2.00000
141 -8.6735 2.00000
142 -8.4449 2.00000
143 -8.3805 2.00000
144 -8.3277 2.00000
145 -8.2608 2.00000
146 -8.1224 2.00000
147 -8.0845 2.00000
148 -8.0530 2.00000
149 -7.9944 2.00000
150 -7.8805 2.00000
151 -7.8407 2.00000
152 -7.8199 2.00000
153 -7.7713 2.00000
154 -7.7574 2.00000
155 -7.6869 2.00000
156 -7.6452 2.00000
157 -7.5995 2.00000
158 -7.5501 2.00000
159 -7.5066 2.00000
160 -7.4001 2.00000
161 -7.3693 2.00000
162 -7.3213 2.00000
163 -7.2770 2.00000
164 -7.1928 2.00000
165 -7.1746 2.00000
166 -7.1385 2.00000
167 -7.1170 2.00000
168 -7.1013 2.00000
169 -7.0944 2.00000
170 -7.0807 2.00000
171 -7.0294 2.00000
172 -7.0077 2.00000
173 -6.9976 2.00000
174 -6.9761 2.00000
175 -6.9397 2.00000
176 -6.9126 2.00000
177 -6.8857 2.00000
178 -6.8646 2.00000
179 -6.8289 2.00000
180 -6.7977 2.00000
181 -6.7873 2.00000
182 -6.7710 2.00000
183 -6.7228 2.00000
184 -6.7163 2.00000
185 -6.6671 2.00000
186 -6.6638 2.00000
187 -6.6380 2.00000
188 -6.6168 2.00000
189 -6.5670 2.00000
190 -6.5491 2.00000
191 -6.5010 2.00000
192 -6.4561 2.00000
193 -6.4351 2.00000
194 -6.4192 2.00000
195 -6.3750 2.00000
196 -6.3573 2.00000
197 -6.3530 2.00000
198 -6.3332 2.00000
199 -6.3141 2.00000
200 -6.2676 2.00000
201 -6.2481 2.00000
202 -6.2034 2.00000
203 -6.1716 2.00000
204 -6.1580 2.00000
205 -6.1228 2.00000
206 -6.1027 2.00000
207 -6.0847 2.00000
208 -6.0729 2.00000
209 -6.0273 2.00000
210 -6.0011 2.00000
211 -5.9804 2.00000
212 -5.9711 2.00000
213 -5.9263 2.00000
214 -5.9188 2.00000
215 -5.8921 2.00000
216 -5.8841 2.00000
217 -5.8680 2.00000
218 -5.8444 2.00000
219 -5.8268 2.00000
220 -5.8016 2.00000
221 -5.7759 2.00000
222 -5.7473 2.00000
223 -5.7293 2.00000
224 -5.6872 2.00000
225 -5.6693 2.00000
226 -5.6595 2.00000
227 -5.6151 2.00000
228 -5.5925 2.00000
229 -5.5518 2.00000
230 -5.5275 2.00000
231 -5.5074 2.00000
232 -5.4952 2.00000
233 -5.4937 2.00000
234 -5.4368 2.00000
235 -5.4264 2.00000
236 -5.3766 2.00000
237 -5.3548 2.00000
238 -5.3322 2.00000
239 -5.3019 2.00000
240 -5.2816 2.00000
241 -5.2595 2.00000
242 -5.2297 2.00000
243 -5.2161 2.00000
244 -5.1853 2.00000
245 -5.1656 2.00000
246 -5.1539 2.00000
247 -5.0935 2.00000
248 -5.0809 2.00000
249 -5.0688 2.00000
250 -5.0564 2.00000
251 -5.0313 2.00000
252 -4.9864 2.00000
253 -4.9556 2.00000
254 -4.9396 2.00000
255 -4.9111 2.00000
256 -4.8925 2.00000
257 -4.8281 2.00000
258 -4.8181 2.00000
259 -4.7905 2.00000
260 -4.7585 2.00000
261 -4.7460 2.00000
262 -4.7093 2.00000
263 -4.6678 2.00000
264 -4.6162 2.00000
265 -4.6041 2.00000
266 -4.5361 2.00000
267 -4.4633 2.00000
268 -4.3736 2.00000
269 -4.3243 2.00000
270 -4.2911 2.00000
271 -4.2666 2.00000
272 -4.1248 2.00000
273 -4.1200 2.00000
274 -4.0876 2.00000
275 -4.0588 2.00000
276 -3.9701 2.00000
277 -3.9669 2.00000
278 -3.8427 2.00000
279 -3.7890 2.00000
280 -3.6857 2.00000
281 -3.5781 2.00000
282 -3.5375 2.00000
283 -3.4314 2.00000
284 -3.4165 2.00000
285 -3.4013 2.00000
286 -3.3857 2.00000
287 -3.2524 2.00000
288 -3.1118 2.00000
289 -3.0406 2.00000
290 -2.9643 2.00000
291 -2.9133 2.00000
292 -2.8825 2.00000
293 -2.8470 2.00000
294 -2.8456 2.00000
295 -2.8264 2.00000
296 -2.7894 2.00000
297 -2.7594 2.00000
298 -2.7299 2.00000
299 -2.7185 2.00000
300 -2.6572 2.00000
301 -2.6108 2.00000
302 -2.6049 2.00000
303 -2.5774 2.00000
304 -2.5375 2.00000
305 -2.4910 2.00000
306 -2.4705 2.00000
307 -2.4516 2.00000
308 -2.3692 2.00000
309 -2.3548 2.00000
310 -2.3477 2.00000
311 -2.3310 2.00000
312 -2.2985 2.00000
313 -2.2753 2.00000
314 -2.2673 2.00000
315 -2.2109 2.00000
316 -2.1964 2.00000
317 -2.1666 2.00000
318 -2.0526 2.00000
319 -1.9673 2.00000
320 -1.9165 2.00000
321 -1.8746 2.00000
322 -1.8405 2.00000
323 -1.8289 2.00000
324 -1.7945 2.00000
325 -1.7827 2.00000
326 -1.7691 2.00000
327 -1.7526 2.00000
328 -1.7211 2.00000
329 -1.6613 2.00000
330 -1.6239 2.00000
331 -1.6177 2.00000
332 -1.5377 2.00000
333 -1.5256 2.00000
334 -1.4820 2.00000
335 -1.4766 2.00000
336 -1.4455 2.00000
337 -1.4283 2.00000
338 -1.3896 2.00000
339 -1.3767 2.00000
340 -1.2952 2.00000
341 -1.1864 2.00000
342 -0.8801 2.00207
343 -0.7049 2.04161
344 -0.6293 2.07029
345 -0.5323 1.97286
346 -0.5132 1.91318
347 0.5073 -0.00000
348 0.6160 -0.00000
349 0.8112 -0.00000
350 0.8712 -0.00000
351 1.0468 -0.00000
352 1.1780 -0.00000
353 1.6280 -0.00000
354 1.6441 -0.00000
355 1.7936 -0.00000
356 1.8170 -0.00000
357 1.8675 -0.00000
358 1.9380 -0.00000
359 1.9527 -0.00000
360 2.1384 -0.00000
361 2.2021 -0.00000
362 2.7048 -0.00000
363 2.9428 -0.00000
364 3.0377 -0.00000
365 3.0494 -0.00000
366 3.0998 -0.00000
367 3.1916 -0.00000
368 3.2123 -0.00000
369 3.2489 -0.00000
370 3.3310 -0.00000
371 3.3452 -0.00000
372 3.3819 -0.00000
373 3.4092 -0.00000
374 3.4982 -0.00000
375 3.5702 -0.00000
376 3.5741 -0.00000
377 3.6128 -0.00000
378 3.6355 -0.00000
379 3.7136 -0.00000
380 3.8033 -0.00000
381 3.8398 -0.00000
382 4.0166 -0.00000
383 4.0997 -0.00000
384 4.1995 -0.00000
385 4.4280 -0.00000
386 4.5926 -0.00000
387 4.6230 -0.00000
388 4.6545 -0.00000
389 4.6766 -0.00000
390 4.6942 -0.00000
391 4.7493 -0.00000
392 4.7807 -0.00000
393 4.8218 -0.00000
394 4.8478 -0.00000
395 4.8929 -0.00000
396 4.9659 0.00000
397 4.9827 0.00000
398 5.0110 0.00000
399 5.0310 0.00000
400 5.0564 0.00000
401 5.0732 0.00000
402 5.1213 0.00000
403 5.1313 0.00000
404 5.1627 0.00000
405 5.2482 0.00000
406 5.2765 0.00000
407 5.4037 0.00000
408 5.4512 0.00000
409 5.4997 0.00000
410 5.5630 0.00000
411 5.6377 0.00000
412 5.7003 0.00000
413 5.7374 0.00000
414 5.8313 0.00000
415 5.9064 0.00000
416 5.9795 0.00000
417 6.0181 0.00000
418 6.1154 0.00000
419 6.1838 0.00000
420 6.2064 0.00000
421 6.2497 0.00000
422 6.3072 0.00000
423 6.3564 0.00000
424 6.3915 0.00000
425 6.4023 0.00000
426 6.4625 0.00000
427 6.5457 0.00000
428 6.5941 0.00000
429 6.6286 0.00000
430 6.7033 0.00000
431 6.7310 0.00000
432 6.7469 0.00000
433 6.7640 0.00000
434 6.8126 0.00000
435 6.8235 0.00000
436 6.8797 0.00000
437 6.9164 0.00000
438 6.9468 0.00000
439 6.9690 0.00000
440 7.0204 0.00000
441 7.0339 0.00000
442 7.0621 0.00000
443 7.1102 0.00000
444 7.1631 0.00000
445 7.1720 0.00000
446 7.2049 0.00000
447 7.2271 0.00000
448 7.2558 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.452 -0.030 -0.315 -0.105 -0.003 -0.070
-4.357 2.233 0.286 0.052 0.241 0.067 0.003 0.046
-0.452 0.286 1.886 -0.199 0.247 0.204 -0.039 0.035
-0.030 0.052 -0.199 1.398 0.208 -0.039 0.119 0.027
-0.315 0.241 0.247 0.208 1.528 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3818.03652 74.67544 -2989.11749 -212.63736 2268.48740 1115.90387
Hartree 5992.08969 9647.10773 6509.14903 -328.65039 1152.51151 205.81533
E(xc) -2772.49736 -2774.38451 -2772.13894 0.96892 5.86549 4.88083
Local -10808.79663-18449.04627-12212.92351 567.42759 -3348.66143 -1242.35446
n-local -1259.97958 -1258.73161 -1257.78969 -8.01758 0.13332 -5.21315
augment 137.06718 139.36442 140.81508 -0.36202 2.28063 0.25864
Kinetic 11610.07749 11704.57909 11661.79882 -17.58696 -83.80429 -74.76869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7766349 -16.1366180 -19.9076314 1.1421991 -3.1873751 4.5223712
in kB -12.9625787 -10.5767327 -13.0484403 0.7486535 -2.0891623 2.9641844
external PRESSURE = -12.1959173 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.134E+02 -.765E+02 0.526E+02 0.146E+02 0.788E+02 -.355E+01 -.115E+01 -.227E+01 -.197E-02 0.353E-03 -.102E-02
-.558E+02 0.704E+02 -.959E+02 0.563E+02 -.711E+02 0.965E+02 -.530E+00 0.644E+00 -.581E+00 -.113E-02 -.145E-02 -.166E-02
-.514E+02 -.253E+02 -.191E+02 0.520E+02 0.264E+02 0.189E+02 -.606E+00 -.107E+01 0.214E+00 -.202E-02 0.568E-03 -.308E-02
-.292E+02 -.338E+01 -.403E+01 0.327E+02 0.424E+01 0.667E+01 -.356E+01 -.851E+00 -.264E+01 -.105E-02 -.713E-04 -.621E-03
-.540E+02 -.758E+02 -.542E+01 0.542E+02 0.792E+02 0.375E+01 -.176E+00 -.340E+01 0.165E+01 -.316E-03 0.215E-02 -.223E-02
-.592E+02 -.777E+01 0.176E+01 0.587E+02 0.824E+01 -.289E+01 0.536E+00 -.472E+00 0.114E+01 0.303E-02 -.771E-03 0.187E-02
-.397E+02 0.109E+03 -.437E+02 0.392E+02 -.110E+03 0.434E+02 0.450E+00 0.109E+01 0.269E+00 0.372E-02 -.314E-03 0.220E-02
-.357E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.126E+03 0.263E+00 0.293E+01 -.117E+01 0.799E-03 -.363E-02 0.672E-03
-.924E+01 0.692E+02 0.268E+02 0.672E+01 -.700E+02 -.302E+02 0.252E+01 0.797E+00 0.347E+01 0.109E-02 -.265E-02 -.162E-02
-.442E+02 0.230E+02 0.217E+02 0.413E+02 -.249E+02 -.246E+02 0.289E+01 0.196E+01 0.287E+01 0.194E-02 0.338E-03 0.170E-02
-.331E+02 0.230E+02 0.881E+01 0.344E+02 -.205E+02 -.328E+01 -.131E+01 -.252E+01 -.554E+01 0.122E-03 -.238E-02 0.579E-03
-.969E+02 -.435E+02 0.117E+03 0.984E+02 0.442E+02 -.118E+03 -.153E+01 -.686E+00 0.129E+01 0.270E-02 0.598E-03 0.158E-02
-.608E+02 -.901E+02 0.921E+02 0.627E+02 0.915E+02 -.928E+02 -.194E+01 -.145E+01 0.600E+00 0.189E-02 -.553E-03 -.755E-03
0.362E+02 -.374E+01 0.101E+03 -.363E+02 0.506E+00 -.107E+03 0.108E+00 0.326E+01 0.673E+01 0.151E-02 -.556E-03 0.235E-02
0.147E+03 0.604E+02 -.520E+01 -.148E+03 -.610E+02 0.627E+01 0.135E+01 0.619E+00 -.105E+01 0.269E-04 -.161E-02 0.280E-02
0.129E+03 0.996E+02 0.485E+01 -.130E+03 -.100E+03 -.483E+01 0.146E+01 0.897E+00 -.205E-01 0.254E-04 -.302E-02 -.229E-02
-.132E+02 -.720E+02 0.714E+02 0.168E+02 0.785E+02 -.697E+02 -.361E+01 -.654E+01 -.172E+01 0.145E-02 -.198E-02 -.107E-02
-.103E+03 0.940E+01 0.627E+02 0.105E+03 -.110E+02 -.630E+02 -.196E+01 0.161E+01 0.270E+00 -.292E-02 -.115E-02 -.183E-02
-.140E+03 -.171E+02 0.232E+02 0.142E+03 0.167E+02 -.236E+02 -.224E+01 0.412E+00 0.323E+00 -.420E-03 0.119E-02 -.302E-02
-.264E+02 -.286E+01 0.364E+02 0.238E+02 -.248E+01 -.395E+02 0.252E+01 0.535E+01 0.315E+01 -.250E-03 0.866E-03 -.281E-02
0.620E+02 -.838E+02 0.127E+02 -.634E+02 0.847E+02 -.120E+02 0.143E+01 -.814E+00 -.728E+00 0.197E-02 0.101E-02 -.226E-02
0.915E+02 -.600E+02 0.641E+02 -.935E+02 0.601E+02 -.641E+02 0.200E+01 -.532E-01 0.495E-01 -.693E-03 -.183E-02 -.184E-02
-.336E+02 -.166E+02 -.255E+02 0.346E+02 0.201E+02 0.278E+02 -.909E+00 -.354E+01 -.232E+01 0.146E-02 0.163E-03 -.141E-02
-.427E+02 0.292E+02 -.464E+02 0.437E+02 -.291E+02 0.473E+02 -.964E+00 -.365E-01 -.921E+00 -.134E-02 -.131E-02 -.146E-02
0.350E+02 -.466E+02 -.110E+02 -.355E+02 0.477E+02 0.113E+02 0.477E+00 -.110E+01 -.343E+00 -.664E-03 -.191E-02 -.221E-03
-.294E+02 -.303E+02 -.227E+02 0.310E+02 0.333E+02 0.257E+02 -.156E+01 -.296E+01 -.298E+01 0.141E-03 -.133E-03 -.179E-02
0.106E+03 -.643E+02 -.296E+01 -.108E+03 0.661E+02 0.168E+01 0.231E+01 -.178E+01 0.127E+01 -.323E-02 0.249E-02 0.515E-03
0.985E+02 -.194E+02 -.290E+02 -.993E+02 0.194E+02 0.282E+02 0.899E+00 0.573E-02 0.765E+00 -.127E-02 0.180E-02 0.208E-02
0.290E+02 0.526E+02 -.660E+02 -.286E+02 -.539E+02 0.658E+02 -.401E+00 0.125E+01 0.122E+00 -.731E-03 0.961E-03 0.188E-02
-.469E+02 0.831E+02 -.774E+02 0.494E+02 -.852E+02 0.791E+02 -.247E+01 0.214E+01 -.167E+01 0.180E-02 -.112E-02 0.193E-02
0.832E+02 0.259E+02 -.411E+02 -.852E+02 -.289E+02 0.386E+02 0.204E+01 0.298E+01 0.249E+01 -.668E-03 0.178E-02 0.264E-02
0.645E+02 0.184E+02 -.501E+02 -.657E+02 -.222E+02 0.484E+02 0.125E+01 0.373E+01 0.174E+01 -.455E-03 0.788E-03 0.298E-02
0.790E+02 -.552E+02 -.595E+02 -.748E+02 0.606E+02 0.603E+02 -.418E+01 -.549E+01 -.890E+00 -.192E-02 0.170E-02 0.184E-02
0.265E+02 0.604E+02 -.142E+03 -.261E+02 -.618E+02 0.145E+03 -.410E+00 0.133E+01 -.251E+01 0.484E-03 -.133E-02 0.547E-02
-.402E+02 0.552E+02 -.125E+03 0.412E+02 -.556E+02 0.127E+03 -.106E+01 0.468E+00 -.147E+01 0.144E-02 -.943E-03 0.337E-02
0.706E+02 0.127E+02 -.347E+01 -.760E+02 -.174E+02 0.322E+01 0.540E+01 0.470E+01 0.259E+00 0.149E-02 -.409E-03 0.186E-02
0.117E+03 -.857E+02 0.768E+02 -.117E+03 0.883E+02 -.790E+02 0.630E+00 -.263E+01 0.218E+01 -.353E-02 0.217E-02 -.251E-02
0.135E+03 -.799E+02 0.648E+02 -.136E+03 0.808E+02 -.669E+02 0.106E+01 -.965E+00 0.206E+01 -.267E-02 0.206E-02 0.132E-02
-.423E+02 -.754E+01 -.549E+02 0.440E+02 0.976E+01 0.613E+02 -.169E+01 -.223E+01 -.639E+01 -.781E-03 -.147E-03 0.473E-03
-.163E+03 0.378E+01 0.237E+01 0.165E+03 -.443E+01 -.352E+01 -.203E+01 0.645E+00 0.115E+01 -.165E-06 0.116E-02 0.151E-02
-.189E+03 -.173E+02 -.243E+02 0.191E+03 0.170E+02 0.245E+02 -.218E+01 0.379E+00 -.127E+00 0.446E-03 0.711E-03 0.779E-03
-.771E+02 -.292E+02 0.195E+02 0.764E+02 0.282E+02 -.260E+02 0.695E+00 0.101E+01 0.650E+01 -.639E-03 -.221E-03 0.606E-03
0.797E+02 -.499E+02 -.397E+02 -.811E+02 0.504E+02 0.403E+02 0.141E+01 -.500E+00 -.652E+00 -.866E-03 -.851E-03 0.810E-03
0.129E+03 -.904E+01 -.149E+02 -.131E+03 0.929E+01 0.146E+02 0.213E+01 -.240E+00 0.312E+00 -.209E-02 -.428E-03 0.192E-02
-.297E+02 -.874E+01 -.351E+02 0.295E+02 0.107E+02 0.390E+02 0.250E+00 -.200E+01 -.388E+01 -.540E-03 -.156E-02 -.119E-02
0.483E+02 0.297E+02 0.834E+01 -.491E+02 -.300E+02 -.736E+01 0.831E+00 0.287E+00 -.994E+00 0.354E-03 -.821E-03 -.120E-02
-.517E+02 -.613E+02 0.584E+02 0.523E+02 0.623E+02 -.579E+02 -.639E+00 -.979E+00 -.462E+00 0.261E-03 -.767E-03 -.139E-02
-.400E+02 -.481E+02 0.123E+02 0.392E+02 0.488E+02 -.824E+01 0.750E+00 -.691E+00 -.408E+01 0.559E-03 0.143E-02 0.120E-02
-.101E+03 -.793E+02 0.990E+02 0.104E+03 0.812E+02 -.991E+02 -.241E+01 -.185E+01 0.113E+00 0.334E-03 0.681E-03 -.134E-02
-.191E+02 -.185E+02 0.922E+02 0.199E+02 0.185E+02 -.928E+02 -.768E+00 0.644E-01 0.618E+00 -.207E-02 0.178E-03 -.129E-02
0.114E+03 0.446E+02 0.798E+02 -.115E+03 -.452E+02 -.801E+02 0.917E+00 0.691E+00 0.314E+00 -.191E-03 -.956E-03 -.157E-02
0.138E+03 0.830E+02 0.265E+02 -.140E+03 -.853E+02 -.262E+02 0.256E+01 0.227E+01 -.250E+00 -.178E-02 -.155E-02 0.109E-03
0.738E+02 0.293E+02 0.632E+02 -.726E+02 -.304E+02 -.668E+02 -.121E+01 0.116E+01 0.360E+01 -.431E-03 -.199E-02 -.158E-02
-.182E+02 -.443E+02 0.133E+02 0.172E+02 0.477E+02 -.178E+02 0.101E+01 -.343E+01 0.451E+01 0.461E-03 -.253E-03 -.954E-03
0.373E+02 -.159E+02 -.693E+02 -.390E+02 0.176E+02 0.750E+02 0.168E+01 -.175E+01 -.572E+01 -.555E-03 0.178E-02 0.540E-03
0.160E+03 0.213E+02 0.436E+01 -.163E+03 -.220E+02 -.587E+01 0.242E+01 0.733E+00 0.151E+01 0.740E-03 0.107E-02 0.147E-02
0.157E+03 0.152E+02 -.282E+02 -.158E+03 -.158E+02 0.280E+02 0.153E+01 0.608E+00 0.236E+00 0.143E-03 -.388E-03 0.216E-02
-.155E+02 -.387E+02 -.260E+02 0.172E+02 0.370E+02 0.188E+02 -.174E+01 0.179E+01 0.727E+01 -.220E-03 -.519E-03 0.160E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.171E+01 -.717E+00 -.870E+00 0.551E-03 0.497E-03 0.161E-02
-.144E+03 -.393E+02 -.994E+02 0.147E+03 0.390E+02 0.998E+02 -.229E+01 0.277E+00 -.343E+00 0.141E-02 0.199E-02 0.102E-02
0.225E+01 -.260E+02 -.159E+02 -.824E+01 0.295E+02 0.184E+02 0.599E+01 -.347E+01 -.245E+01 0.167E-04 -.545E-03 -.334E-04
0.370E+02 -.375E+02 0.104E+03 -.375E+02 0.381E+02 -.106E+03 0.466E+00 -.536E+00 0.262E+01 -.423E-03 -.327E-03 0.128E-02
0.971E+02 -.624E+02 0.127E+03 -.979E+02 0.633E+02 -.128E+03 0.893E+00 -.936E+00 0.110E+01 0.632E-05 -.174E-02 0.169E-03
0.312E+02 0.402E+02 0.479E+02 -.276E+02 -.441E+02 -.510E+02 -.364E+01 0.388E+01 0.305E+01 -.781E-04 -.146E-02 0.189E-03
-.168E+02 0.500E+02 -.114E+03 0.168E+02 -.498E+02 0.115E+03 0.320E-01 -.209E+00 -.913E+00 -.151E-03 -.125E-02 0.134E-02
-.757E+02 0.536E+02 -.947E+02 0.767E+02 -.543E+02 0.959E+02 -.985E+00 0.797E+00 -.114E+01 -.131E-03 -.104E-02 0.280E-02
0.552E+02 -.168E+01 0.406E+02 -.569E+02 0.437E+01 -.378E+02 0.165E+01 -.270E+01 -.282E+01 0.325E-02 -.190E-02 -.299E-02
0.824E+02 0.512E+02 0.433E+02 -.835E+02 -.517E+02 -.429E+02 0.110E+01 0.565E+00 -.411E+00 0.178E-02 0.166E-02 -.701E-03
-.305E+02 -.227E+02 0.200E+02 0.306E+02 0.236E+02 -.193E+02 -.174E+00 -.956E+00 -.660E+00 0.106E-02 0.304E-03 -.128E-02
0.396E+02 -.963E+01 0.205E+02 -.420E+02 0.114E+02 -.174E+02 0.242E+01 -.175E+01 -.307E+01 0.136E-02 -.760E-03 -.217E-02
-.116E+03 -.441E+02 -.424E+01 0.119E+03 0.462E+02 0.416E+01 -.264E+01 -.211E+01 0.597E-01 0.291E-02 -.656E-03 -.256E-02
-.795E+02 0.188E+02 -.184E+02 0.806E+02 -.185E+02 0.181E+02 -.108E+01 -.260E+00 0.354E+00 -.942E-03 -.201E-02 -.196E-04
0.583E+02 0.921E+02 0.363E+00 -.588E+02 -.928E+02 -.110E+01 0.578E+00 0.759E+00 0.728E+00 0.195E-02 0.364E-03 -.304E-03
0.139E+03 0.960E+02 0.386E+02 -.141E+03 -.978E+02 -.388E+02 0.238E+01 0.176E+01 0.204E+00 0.420E-03 -.835E-06 -.815E-03
-.725E+01 0.750E+02 0.319E+01 0.971E+01 -.772E+02 -.588E+01 -.245E+01 0.225E+01 0.269E+01 0.633E-03 -.409E-03 -.981E-04
-.525E+02 0.448E+02 -.422E+02 0.537E+02 -.477E+02 0.392E+02 -.119E+01 0.289E+01 0.293E+01 0.229E-03 -.226E-03 0.138E-02
-.192E+02 0.958E+00 -.745E+02 0.162E+02 0.437E+01 0.766E+02 0.296E+01 -.533E+01 -.211E+01 -.955E-04 0.537E-03 0.119E-02
0.765E+02 0.651E+02 0.533E+02 -.783E+02 -.667E+02 -.548E+02 0.176E+01 0.162E+01 0.148E+01 0.255E-03 0.517E-03 0.187E-02
0.715E+02 0.625E+02 0.146E+02 -.736E+02 -.633E+02 -.150E+02 0.209E+01 0.815E+00 0.329E+00 -.181E-02 -.627E-03 -.354E-03
-.752E+02 0.334E+02 -.643E+02 0.784E+02 -.400E+02 0.630E+02 -.326E+01 0.659E+01 0.134E+01 0.137E-02 0.182E-02 0.111E-02
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.170E+01 -.117E+01 -.875E+00 -.396E-03 0.339E-02 0.215E-02
-.155E+03 -.238E+02 -.147E+03 0.157E+03 0.239E+02 0.148E+03 -.256E+01 -.106E+00 -.147E+01 0.510E-03 -.308E-03 0.863E-03
-.476E+02 -.546E+02 0.335E+02 0.446E+02 0.545E+02 -.374E+02 0.298E+01 0.138E+00 0.391E+01 -.421E-03 0.231E-02 -.889E-04
0.717E+00 -.711E+02 -.461E+02 -.535E-01 0.723E+02 0.482E+02 -.655E+00 -.123E+01 -.204E+01 -.265E-02 0.242E-02 -.156E-02
0.118E+03 0.169E+01 0.130E+02 -.120E+03 -.278E+01 -.122E+02 0.202E+01 0.109E+01 -.760E+00 -.232E-03 0.209E-02 -.132E-02
-.224E+02 0.852E+01 0.831E+02 0.261E+02 -.120E+02 -.795E+02 -.370E+01 0.348E+01 -.363E+01 -.157E-02 0.148E-02 0.832E-03
-.839E+02 -.704E+02 0.156E+03 0.855E+02 0.710E+02 -.158E+03 -.161E+01 -.608E+00 0.142E+01 -.150E-02 0.217E-02 -.635E-03
-.135E+03 -.556E+02 0.682E+02 0.138E+03 0.555E+02 -.683E+02 -.318E+01 0.162E+00 0.127E+00 0.484E-03 0.238E-02 0.226E-03
0.409E+02 -.235E+02 0.553E+02 -.415E+02 0.279E+02 -.577E+02 0.557E+00 -.441E+01 0.248E+01 -.135E-02 0.201E-02 -.257E-02
0.957E+01 -.263E+02 -.194E+02 -.103E+02 0.278E+02 0.193E+02 0.701E+00 -.151E+01 0.424E-01 -.145E-02 0.183E-02 -.233E-02
-.759E+02 0.725E+01 0.111E+03 0.760E+02 -.638E+01 -.112E+03 -.743E-01 -.887E+00 0.137E+01 -.297E-02 0.305E-02 0.161E-03
-.154E+02 -.254E+02 0.969E+02 0.131E+02 0.295E+02 -.985E+02 0.231E+01 -.402E+01 0.158E+01 -.771E-03 0.190E-02 0.197E-03
-.132E+03 0.543E+02 0.167E+03 0.133E+03 -.549E+02 -.170E+03 -.896E+00 0.626E+00 0.297E+01 -.310E-02 0.181E-02 0.151E-02
-.105E+03 0.534E+02 0.799E+02 0.106E+03 -.542E+02 -.806E+02 -.517E+00 0.735E+00 0.718E+00 -.134E-02 -.229E-02 -.166E-02
-.452E+02 -.276E+01 -.800E+02 0.454E+02 0.245E+01 0.808E+02 -.221E+00 0.322E+00 -.819E+00 -.109E-02 -.289E-02 -.108E-02
0.237E+02 -.378E+02 -.136E+03 -.253E+02 0.386E+02 0.138E+03 0.161E+01 -.909E+00 -.269E+01 0.106E-03 -.146E-02 -.400E-02
-.177E+02 0.206E+02 -.454E+02 0.199E+02 -.242E+02 0.466E+02 -.226E+01 0.361E+01 -.113E+01 -.411E-03 -.132E-02 -.273E-02
-.286E+02 0.707E+02 0.371E+02 0.311E+02 -.738E+02 -.348E+02 -.254E+01 0.305E+01 -.233E+01 -.749E-03 -.313E-02 0.121E-02
0.407E+02 -.340E+02 0.623E+02 -.439E+02 0.389E+02 -.647E+02 0.315E+01 -.491E+01 0.233E+01 -.305E-02 -.370E-03 -.198E-02
0.659E+02 0.827E+02 0.157E+03 -.665E+02 -.844E+02 -.158E+03 0.608E+00 0.164E+01 0.113E+01 0.985E-03 0.839E-03 0.351E-02
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.483E+02 -.163E+03 0.997E+00 0.849E+00 0.174E+01 0.377E-03 0.253E-02 0.315E-02
0.186E+02 0.142E+02 0.300E+02 -.142E+02 -.197E+02 -.287E+02 -.431E+01 0.551E+01 -.132E+01 -.762E-03 0.313E-03 0.537E-03
-.861E+01 -.111E+03 -.661E+02 0.892E+01 0.112E+03 0.674E+02 -.305E+00 -.190E+01 -.127E+01 -.349E-02 -.399E-02 -.528E-02
-.449E+02 -.963E+02 -.717E+02 0.458E+02 0.970E+02 0.730E+02 -.928E+00 -.692E+00 -.138E+01 -.474E-02 -.129E-02 -.440E-02
0.633E+02 -.455E+01 0.323E+02 -.674E+02 0.648E+01 -.388E+02 0.404E+01 -.192E+01 0.650E+01 0.891E-03 -.120E-02 0.257E-02
0.112E+03 -.487E+02 -.873E+02 -.114E+03 0.497E+02 0.892E+02 0.188E+01 -.995E+00 -.190E+01 0.473E-02 -.393E-02 -.142E-02
0.108E+03 -.738E+02 -.425E+02 -.109E+03 0.745E+02 0.422E+02 0.974E+00 -.692E+00 0.339E+00 0.475E-02 -.290E-02 0.158E-02
0.450E+02 -.432E+02 0.299E+02 -.463E+02 0.440E+02 -.317E+02 0.129E+01 -.846E+00 0.179E+01 0.310E-02 0.399E-03 0.334E-02
-.272E+02 0.449E+02 0.585E+02 0.269E+02 -.446E+02 -.596E+02 0.319E+00 -.223E+00 0.109E+01 0.989E-03 0.106E-02 0.384E-02
-.611E+02 0.709E+02 0.537E+02 0.622E+02 -.714E+02 -.549E+02 -.107E+01 0.465E+00 0.125E+01 0.519E-04 0.170E-03 0.451E-02
0.108E+03 0.531E+01 0.642E+02 -.113E+03 -.516E+01 -.657E+02 0.493E+01 -.154E+00 0.153E+01 -.587E-02 0.475E-03 -.491E-02
-.129E+03 0.351E+02 -.951E+01 0.138E+03 -.362E+02 0.851E+01 -.825E+01 0.115E+01 0.101E+01 0.529E-02 0.110E-02 0.412E-02
-.406E+02 0.392E+02 0.506E+02 0.424E+02 -.409E+02 -.537E+02 -.177E+01 0.163E+01 0.309E+01 0.156E-03 -.625E-04 -.443E-02
0.825E+02 -.722E+02 -.121E+03 -.836E+02 0.747E+02 0.125E+03 0.107E+01 -.252E+01 -.472E+01 -.447E-02 0.457E-03 0.286E-02
-.970E+02 -.145E+02 0.729E+02 0.100E+03 0.135E+02 -.753E+02 -.352E+01 0.102E+01 0.237E+01 -.451E-03 -.185E-02 -.928E-03
0.705E+02 0.212E+01 -.741E+02 -.689E+02 -.360E+01 0.762E+02 -.159E+01 0.148E+01 -.201E+01 -.215E-02 0.219E-02 -.402E-02
0.311E+02 0.626E+02 0.117E+03 -.328E+02 -.643E+02 -.121E+03 0.172E+01 0.173E+01 0.358E+01 0.750E-03 -.275E-04 -.256E-02
-.158E+00 0.213E+02 -.135E+03 0.534E+00 -.218E+02 0.140E+03 -.386E+00 0.502E+00 -.541E+01 0.126E-02 -.192E-02 0.167E-02
0.114E+02 0.895E+02 0.831E+02 -.145E+02 -.964E+02 -.854E+02 0.306E+01 0.689E+01 0.233E+01 -.416E-02 0.669E-02 0.122E-02
0.650E+02 -.277E+02 0.683E+02 -.661E+02 0.282E+02 -.700E+02 0.103E+01 -.570E+00 0.176E+01 -.204E-02 -.383E-02 -.240E-02
0.134E+03 0.872E+01 0.208E+02 -.159E+03 -.238E+02 0.919E+01 0.246E+02 0.151E+02 -.300E+02 0.906E-03 -.128E-01 -.619E-02
0.637E+02 0.173E+03 -.168E+03 -.833E+02 -.223E+03 0.180E+03 0.196E+02 0.498E+02 -.123E+02 -.824E-02 0.495E-02 -.377E-02
0.723E+02 -.186E+03 0.237E+03 -.828E+02 0.227E+03 -.272E+03 0.105E+02 -.413E+02 0.350E+02 -.196E-02 0.716E-02 -.320E-02
-.273E+02 0.284E+03 -.140E+03 0.364E+02 -.328E+03 0.175E+03 -.911E+01 0.434E+02 -.344E+02 0.105E-02 -.113E-01 -.137E-01
-.169E+03 -.276E+03 0.212E+02 0.183E+03 0.329E+03 -.286E+02 -.139E+02 -.534E+02 0.741E+01 0.184E-02 -.549E-02 0.983E-02
-.640E+02 -.227E+02 0.104E+03 0.841E+02 0.350E+02 -.142E+03 -.200E+02 -.123E+02 0.374E+02 -.232E-03 0.405E-03 -.160E-02
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.161E+02 0.414E-02 -.639E-03 -.100E-01
0.158E+03 -.621E+02 0.176E+03 -.196E+03 0.787E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 0.106E-02 -.137E-02 -.387E-02
-.117E+03 0.817E+02 -.250E+03 0.159E+03 -.993E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.285E-02 0.708E-02 0.941E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.910E+01 -.237E-02 0.487E-02 0.902E-02
-.156E+03 -.258E+02 -.142E+03 0.187E+03 0.179E+02 0.170E+03 -.311E+02 0.792E+01 -.278E+02 -.672E-03 0.427E-03 0.857E-02
-.243E+02 0.216E+03 0.106E+02 -.226E+01 -.262E+03 -.205E+02 0.266E+02 0.461E+02 0.993E+01 0.253E-02 -.891E-03 -.997E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.346E+02 0.227E+02 0.199E-02 0.991E-02 0.536E-02
0.345E+03 0.132E+03 0.766E+01 -.395E+03 -.152E+03 0.221E+01 0.501E+02 0.200E+02 -.988E+01 0.160E-02 -.135E-01 -.446E-02
-.252E+03 -.996E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.313E+02 -.393E+01 -.410E+02 -.616E-04 0.466E-02 0.613E-02
-.213E+03 -.569E+02 -.192E+03 0.234E+03 0.832E+02 0.217E+03 -.210E+02 -.263E+02 -.247E+02 -.914E-02 0.115E-01 -.564E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.443E+02 0.131E+02 0.123E-01 -.588E-02 -.445E-02
-.111E+03 -.661E+02 0.196E+03 0.155E+03 0.914E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 0.719E-02 -.155E-02 -.680E-02
0.218E+03 0.158E+03 0.163E+02 -.269E+03 -.177E+03 -.708E+01 0.506E+02 0.186E+02 -.927E+01 0.217E-03 -.743E-03 -.194E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 -.431E-02 -.519E-03 0.640E-02
0.113E+03 -.984E+02 -.973E+02 -.122E+03 0.126E+03 0.131E+03 0.843E+01 -.276E+02 -.332E+02 0.414E-03 -.519E-02 0.871E-03
0.219E+03 0.533E+02 -.135E+03 -.244E+03 -.638E+02 0.181E+03 0.255E+02 0.105E+02 -.454E+02 -.132E-01 0.124E-01 -.613E-02
-.227E+03 0.105E+03 0.315E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.371E+02 0.360E-02 0.622E-03 0.563E-02
0.883E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.411E+02 0.405E-02 0.193E-02 -.904E-02
-.108E+02 0.829E+02 0.274E+03 0.176E+02 -.825E+02 -.330E+03 -.680E+01 -.426E+00 0.559E+02 0.639E-02 -.148E-01 0.719E-03
-.103E+02 -.422E+02 0.206E+01 0.105E+02 0.477E+02 -.432E+01 -.203E+00 -.554E+01 0.227E+01 -.295E-03 -.291E-03 -.352E-04
-.431E+01 0.563E+02 -.475E+02 0.380E+01 -.616E+02 0.500E+02 0.513E+00 0.535E+01 -.244E+01 0.670E-04 -.271E-03 -.634E-04
-.421E+02 -.143E+02 0.544E+02 0.455E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.455E+01 0.451E-03 0.169E-03 0.617E-03
-.241E+02 -.428E+02 0.186E+02 0.280E+02 0.472E+02 -.182E+02 -.383E+01 -.442E+01 -.451E+00 0.196E-03 0.216E-03 -.621E-04
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.241E+02 0.362E+01 0.114E+01 -.435E+01 0.255E-03 -.407E-03 -.677E-03
0.564E+02 0.469E+02 -.255E+01 -.603E+02 -.512E+02 0.199E+01 0.393E+01 0.427E+01 0.565E+00 0.239E-03 0.160E-03 -.603E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.302E+02 -.212E+02 -.361E+01 0.432E+01 0.181E+01 -.224E-03 -.729E-03 -.893E-03
-.639E+02 -.512E+01 -.116E+01 0.698E+02 0.532E+01 0.170E+01 -.585E+01 -.191E+00 -.525E+00 0.438E-03 0.365E-05 -.828E-03
0.289E+02 -.353E+02 -.111E+02 -.323E+02 0.395E+02 0.134E+02 0.337E+01 -.422E+01 -.225E+01 0.974E-04 0.225E-03 -.517E-03
0.440E+02 0.104E+01 0.174E+02 -.498E+02 -.185E+01 -.174E+02 0.579E+01 0.813E+00 0.125E-01 -.140E-03 -.186E-03 -.613E-03
0.399E+02 -.227E+02 0.221E+01 -.440E+02 0.260E+02 -.474E+01 0.415E+01 -.335E+01 0.253E+01 -.395E-04 0.207E-04 0.355E-03
-.237E+02 0.309E+02 -.249E+02 0.280E+02 -.342E+02 0.274E+02 -.427E+01 0.328E+01 -.251E+01 -.106E-03 0.206E-03 0.483E-04
-.263E+01 0.382E+02 -.614E+02 0.276E+01 -.427E+02 0.654E+02 -.137E+00 0.449E+01 -.397E+01 0.254E-03 0.320E-03 0.102E-02
-.433E+02 0.233E+02 -.558E+02 0.474E+02 -.235E+02 0.600E+02 -.409E+01 0.238E+00 -.415E+01 0.249E-03 -.765E-04 0.818E-03
0.326E+02 -.247E+02 0.331E+02 -.328E+02 0.294E+02 -.368E+02 0.280E+00 -.470E+01 0.371E+01 -.467E-03 0.148E-03 -.375E-03
0.406E+02 -.272E+02 0.346E+02 -.450E+02 0.278E+02 -.386E+02 0.438E+01 -.595E+00 0.393E+01 -.364E-03 0.165E-03 0.451E-03
-.562E+02 0.224E+01 0.156E+02 0.605E+02 -.362E+01 -.193E+02 -.434E+01 0.138E+01 0.370E+01 -.777E-04 0.195E-03 0.147E-03
-.711E+02 -.897E+01 -.118E+02 0.767E+02 0.917E+01 0.135E+02 -.561E+01 -.196E+00 -.166E+01 0.565E-04 0.142E-03 0.212E-03
0.452E+02 -.285E+02 -.233E+02 -.496E+02 0.300E+02 0.269E+02 0.432E+01 -.156E+01 -.357E+01 -.387E-03 -.264E-03 0.132E-03
0.751E+02 -.190E+01 0.962E+01 -.807E+02 0.151E+01 -.113E+02 0.559E+01 0.383E+00 0.167E+01 -.597E-03 -.255E-03 0.314E-03
-.519E+02 -.368E+02 0.302E+02 0.566E+02 0.404E+02 -.305E+02 -.469E+01 -.361E+01 0.274E+00 -.234E-03 -.798E-05 -.327E-03
0.484E+02 0.327E+02 -.619E+01 -.530E+02 -.363E+02 0.642E+01 0.468E+01 0.361E+01 -.236E+00 -.289E-03 -.249E-03 -.267E-03
0.655E+02 0.178E+02 0.125E+02 -.697E+02 -.200E+02 -.163E+02 0.417E+01 0.217E+01 0.375E+01 -.155E-03 -.486E-04 -.194E-03
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.237E+00 -.156E+01 -.726E-03 -.404E-04 0.995E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.339E+02 0.533E+02 -.404E+01 -.168E+01 -.383E+01 0.210E-03 0.199E-03 0.493E-03
-.710E+02 -.835E+01 -.314E+02 0.768E+02 0.811E+01 0.301E+02 -.576E+01 0.228E+00 0.133E+01 0.979E-04 0.584E-03 0.392E-03
0.116E+02 -.697E+01 0.421E+02 -.109E+02 0.726E+01 -.480E+02 -.755E+00 -.291E+00 0.589E+01 0.256E-03 -.188E-03 0.511E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.281E+01 0.333E+01 0.164E-03 -.379E-03 -.492E-04
-.175E+01 0.146E+02 -.592E+02 0.130E+01 -.144E+02 0.649E+02 0.458E+00 -.227E+00 -.568E+01 0.305E-04 0.356E-04 -.355E-03
-.374E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.320E+01 -.283E-03 0.188E-04 0.135E-03
-.402E+02 -.251E+02 -.959E+01 0.449E+02 0.287E+02 0.968E+01 -.473E+01 -.359E+01 -.877E-01 0.331E-03 -.303E-03 -.482E-03
0.555E+02 0.318E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.486E+01 0.337E+01 0.974E-01 0.496E-04 0.326E-04 -.218E-03
0.413E+02 0.309E+02 0.386E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.244E+01 -.506E-03 -.385E-03 -.103E-04
0.477E+02 0.296E+02 0.112E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.309E-01 0.827E+00 -.658E-03 0.128E-03 -.217E-03
-.457E+02 -.331E+02 -.477E+02 0.485E+02 0.373E+02 0.505E+02 -.281E+01 -.427E+01 -.279E+01 -.108E-03 0.730E-03 0.569E-03
-.680E+02 -.686E+01 -.522E+02 0.737E+02 0.619E+01 0.538E+02 -.575E+01 0.657E+00 -.155E+01 0.202E-03 0.635E-03 0.485E-03
0.645E+01 -.261E+02 -.576E+02 -.816E+01 0.278E+02 0.628E+02 0.172E+01 -.165E+01 -.518E+01 -.401E-03 0.504E-03 -.387E-03
0.733E+02 0.116E+02 -.680E-01 -.790E+02 -.124E+02 0.120E+01 0.573E+01 0.801E+00 -.113E+01 -.568E-03 0.302E-03 -.689E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.152E+01 -.248E+01 0.515E+01 -.199E-03 0.324E-03 -.296E-03
-.411E+02 -.185E+02 0.138E+02 0.468E+02 0.196E+02 -.147E+02 -.576E+01 -.111E+01 0.981E+00 -.216E-03 0.264E-03 0.139E-03
-.406E+02 0.217E+02 0.636E+02 0.429E+02 -.231E+02 -.688E+02 -.231E+01 0.135E+01 0.526E+01 -.242E-03 0.278E-03 0.126E-04
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.192E+02 0.623E+02 0.241E+01 -.137E+01 -.523E+01 -.127E-04 -.138E-03 -.454E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.478E-01 0.504E+01 0.300E+01 0.280E-03 0.751E-04 0.658E-03
0.381E+02 0.216E+02 0.614E+02 -.416E+02 -.223E+02 -.660E+02 0.353E+01 0.628E+00 0.463E+01 0.516E-03 0.136E-03 0.724E-03
-.183E-02 -.463E+02 -.372E+02 -.113E+00 0.514E+02 0.402E+02 0.120E+00 -.507E+01 -.295E+01 -.473E-03 -.252E-04 -.731E-03
-.276E+02 -.340E+02 -.469E+02 0.310E+02 0.344E+02 0.516E+02 -.334E+01 -.479E+00 -.478E+01 -.427E-03 0.291E-04 -.206E-03
0.378E+02 -.162E+02 -.448E+02 -.399E+02 0.176E+02 0.501E+02 0.208E+01 -.136E+01 -.535E+01 0.703E-03 -.738E-03 0.130E-03
0.439E+02 -.294E+02 -.180E+02 -.487E+02 0.325E+02 0.184E+02 0.484E+01 -.309E+01 -.431E+00 0.402E-03 -.263E-03 0.552E-03
-.143E+02 0.261E+02 0.248E+02 0.165E+02 -.277E+02 -.299E+02 -.221E+01 0.152E+01 0.507E+01 0.166E-03 0.205E-03 0.123E-02
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.462E+00 -.628E-03 0.183E-03 0.101E-02
0.561E+02 0.237E+01 0.318E+02 -.616E+02 -.421E+01 -.361E+02 0.557E+01 0.185E+01 0.431E+01 -.205E-03 0.433E-03 -.283E-03
0.932E+01 -.180E+02 0.176E+02 -.122E+02 0.198E+02 -.224E+02 0.291E+01 -.182E+01 0.486E+01 0.848E-03 0.174E-03 0.830E-03
-----------------------------------------------------------------------------------------------
0.794E+01 0.501E+01 0.606E+02 0.179E-11 0.732E-12 -.158E-11 -.795E+01 -.504E+01 -.606E+02 -.108E-01 -.133E-01 -.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60484 6.02123 11.88527 -0.010616 -0.021767 0.004056
0.29890 6.72046 12.48533 -0.005864 -0.001583 -0.001838
0.38395 7.99575 11.90829 0.008160 -0.010498 0.013443
12.77486 8.10986 10.87644 -0.004564 0.002308 -0.002528
1.30635 8.93913 12.34652 -0.013728 0.010797 -0.017582
2.11923 8.52312 13.39437 0.008154 0.000884 0.014521
2.04681 7.20572 0.48354 -0.003935 0.013082 -0.004650
1.14014 6.25290 0.03391 0.012996 -0.009061 0.022078
2.89797 7.17627 1.70149 -0.007375 -0.008456 0.007503
3.01295 9.31985 0.76613 0.004457 0.027351 -0.009214
3.65870 9.07539 3.13420 -0.002778 0.001433 -0.010303
4.59334 10.09975 3.27522 -0.003352 0.005076 0.006927
4.67736 10.81366 4.47252 0.003711 -0.003107 -0.016238
3.82182 10.48415 5.52150 0.005489 0.022903 0.022943
2.89317 9.44348 5.38928 -0.010952 0.005811 0.012210
2.81245 8.74066 4.20075 -0.012641 -0.006017 -0.009061
4.46549 12.29064 7.04409 0.019074 -0.000781 -0.001851
5.85412 12.39481 7.07927 -0.017135 0.004798 -0.002749
6.43608 0.05228 7.62305 -0.004260 -0.001070 -0.000584
5.62701 1.05988 8.15147 -0.002210 0.010743 0.010883
4.23423 0.96162 8.07388 0.005458 0.009812 0.002343
3.65948 13.31177 7.53500 0.001156 0.001320 -0.005680
7.18256 2.08706 9.84981 0.005589 -0.004359 0.010141
7.30044 3.45695 10.42314 -0.010353 0.007043 -0.007007
6.33867 4.27018 9.81538 0.014813 -0.005791 0.007005
5.65310 3.47259 8.77531 -0.010021 -0.004988 -0.009025
6.13322 5.60019 10.17141 -0.008504 0.021598 -0.004248
7.00731 6.08439 11.13731 0.012569 0.001161 0.004249
7.98860 5.27862 11.72065 -0.009023 0.008374 -0.007683
8.15937 3.93466 11.40735 0.018702 -0.007723 0.013798
8.84110 6.13286 12.57608 0.006620 -0.004706 -0.006985
7.19917 7.47774 11.62590 0.003449 -0.003103 -0.011349
9.26206 8.59186 12.57526 -0.011084 -0.004519 -0.015322
10.26519 8.49944 0.07871 0.000388 -0.004911 0.004550
11.25450 9.47348 0.10990 -0.005203 0.001700 -0.004643
11.22410 10.56353 12.67416 0.024722 0.008251 0.013000
10.18976 10.66715 11.74477 -0.000838 -0.005352 0.000026
9.21049 9.68068 11.68964 0.001109 -0.008333 -0.001028
12.58036 11.97338 0.45630 0.004148 -0.007679 0.002354
0.44926 12.10640 0.83241 -0.000539 -0.001991 0.004294
0.76854 12.50731 2.13628 -0.002378 -0.005540 -0.008820
13.20925 12.80915 3.02889 -0.000889 0.000140 -0.001591
11.87538 12.78201 2.59797 0.001219 -0.003021 -0.000992
11.55607 12.35065 1.32649 -0.000046 0.002649 0.009895
12.55705 12.33423 5.32564 0.000472 -0.004385 -0.000639
12.61155 13.05030 6.60596 -0.001198 -0.000298 -0.010649
0.19487 0.49936 6.50519 -0.015034 0.002276 0.014091
0.67710 0.54948 5.07948 -0.010035 -0.004660 0.002599
0.61255 1.19210 7.63937 0.014584 0.001908 -0.014383
13.31501 0.98990 8.79006 -0.001733 0.002658 0.013007
12.15116 0.22532 8.76706 0.016289 0.000825 -0.013693
11.78781 12.91110 7.71165 -0.015808 0.015065 0.027629
11.45622 0.33340 10.06294 0.002342 0.006417 -0.002694
0.04668 1.51645 10.20598 0.008532 -0.012428 0.007901
11.92400 1.50266 12.22164 -0.009087 -0.001475 0.004445
10.57453 1.51804 12.62094 -0.006622 0.001937 0.010106
10.20924 1.93233 0.41930 0.007113 -0.002788 -0.009271
11.18041 2.39911 1.30667 -0.003281 -0.002502 -0.005322
12.52558 2.36436 0.93078 -0.002426 -0.005588 -0.009250
12.89866 1.92497 13.14584 -0.007287 0.000439 0.004899
9.78644 3.39297 3.07153 0.008039 -0.000957 -0.013558
8.83602 4.03713 2.27228 -0.013777 0.006983 0.004460
7.77046 4.72152 2.86506 0.008090 -0.007170 -0.004578
7.64381 4.76684 4.25212 -0.011466 0.008978 0.002681
8.58991 4.10509 5.04829 0.001982 -0.003846 0.010655
9.64965 3.41808 4.46788 -0.008484 0.007359 -0.000677
5.40894 5.39479 5.42290 -0.009723 -0.012552 -0.006857
5.13504 6.53555 6.37287 0.003482 0.003620 -0.007137
6.24557 7.38805 6.36335 -0.012784 0.002223 0.011321
7.18838 6.89872 5.33313 -0.011187 -0.005249 0.012453
6.39165 8.46804 7.23212 0.021400 -0.002025 -0.022644
5.32271 8.67843 8.09153 -0.013807 -0.003892 0.001897
4.16697 7.89550 8.05104 0.011605 -0.004175 -0.013067
4.04213 6.79186 7.20269 -0.017695 0.000261 0.008682
3.16519 8.52166 8.96220 0.004656 0.003551 -0.000952
5.12573 9.77792 9.06757 0.007779 0.010663 0.000573
3.06526 10.81273 10.04032 -0.016043 0.002778 -0.002053
1.70065 10.96890 9.77116 0.002028 -0.008482 -0.004344
1.03029 12.13627 10.12661 -0.005660 -0.008530 -0.009165
1.73312 13.21516 10.66896 0.011893 -0.003872 0.002166
3.06327 13.01747 11.05437 0.011885 -0.003360 -0.000481
3.72256 11.82156 10.76740 0.001325 -0.012250 -0.008110
1.49276 3.66921 10.06521 -0.002209 0.000680 -0.003145
0.09360 3.09015 10.21732 0.005615 -0.009971 -0.018409
12.56869 3.61519 9.23071 0.009554 0.001341 -0.000525
12.96752 4.32555 8.15085 0.002274 -0.013335 0.004433
0.90566 4.55162 7.87215 -0.010843 -0.005687 0.001459
1.86146 4.20982 8.76588 0.012857 -0.007305 -0.002078
11.07870 5.88632 7.94666 0.009434 -0.009860 -0.003106
10.87234 7.01272 7.03308 -0.004383 0.015238 -0.001686
11.51574 6.72837 5.81964 0.006755 -0.017150 -0.009497
12.30103 5.48338 6.00403 -0.001773 -0.001765 -0.006013
11.39175 7.55297 4.70489 -0.017913 0.021144 0.009630
10.63487 8.69934 4.92231 0.007937 -0.011617 0.000931
10.11446 9.03095 6.17535 -0.004549 0.012493 0.012667
10.19084 8.19569 7.27672 0.013336 -0.026894 -0.010031
9.33811 10.27809 6.05377 0.004708 -0.003400 -0.003839
10.10036 9.68196 3.94479 -0.008283 0.009416 0.024459
8.61821 11.70837 4.17479 -0.013241 0.019279 -0.006200
7.82217 11.59509 3.03134 -0.002108 -0.006446 -0.002315
7.02561 12.66445 2.62298 -0.006526 0.010859 0.001099
7.02960 0.37913 3.33895 0.016211 -0.007033 0.012312
7.87004 0.50498 4.45020 0.002317 0.005078 -0.000297
8.66577 12.91684 4.88121 -0.007267 0.003016 -0.007776
5.58215 1.73502 1.94748 -0.010304 0.012442 -0.005975
4.39395 2.46279 2.05294 0.004656 0.001316 -0.013523
3.75129 2.87206 0.88767 0.000149 0.000479 0.005853
4.27544 2.58369 13.10286 -0.004090 0.000299 0.003936
5.45985 1.85182 13.02248 0.002326 -0.005417 -0.015250
6.13340 1.41717 0.70430 0.001545 0.001246 0.007208
12.06341 6.91352 10.96965 0.005143 -0.005511 0.006856
3.39515 8.49602 1.86053 0.000749 0.009285 0.013794
6.18703 2.17203 8.84070 -0.005048 0.000563 0.002077
8.40281 7.47030 12.37750 -0.010203 -0.011152 -0.012743
13.38887 13.02931 4.42788 -0.007535 -0.011351 0.004359
12.28167 1.07800 10.90653 0.003519 0.001439 -0.001814
6.72059 5.64640 4.91283 -0.002814 0.000501 0.003962
3.76796 9.68841 9.50135 -0.008195 -0.003413 -0.002123
12.04507 5.05067 7.34832 -0.011112 0.002864 0.008438
9.31311 10.59193 4.69173 0.002795 -0.004452 -0.002098
3.78309 11.11673 6.74054 0.004541 0.009289 -0.007530
12.18110 4.89853 12.12853 0.008101 -0.009537 0.005921
12.52995 9.01495 10.09131 0.007328 0.013804 -0.003596
3.10068 6.24537 2.46583 -0.004059 0.005650 0.009725
3.31971 10.49328 0.62488 -0.001052 -0.008693 0.004744
12.25350 11.50953 12.67135 0.008106 -0.003434 0.008027
7.76627 1.07295 10.19050 -0.003997 -0.008250 0.007630
4.79595 3.84882 7.98739 0.000088 -0.002809 0.000276
9.76045 5.77182 13.29289 0.013172 -0.005031 0.008252
6.48438 8.44672 11.41887 0.000282 0.006827 -0.007330
10.93252 2.77578 2.61990 -0.006137 0.006068 -0.000610
11.94685 11.30055 5.08662 0.001498 0.006593 0.000034
1.50666 1.28435 4.57618 0.010399 0.001296 -0.001706
10.34594 13.34366 10.34765 -0.000659 0.004627 -0.008885
2.25294 3.74537 11.03680 0.015028 -0.000165 -0.003237
1.23300 1.03252 10.84260 -0.005532 0.003526 -0.001249
4.70755 4.44808 5.13281 0.005091 0.007355 -0.001967
8.18344 7.45740 4.89296 0.008070 0.007544 -0.002497
2.02610 8.12256 9.17514 0.005297 -0.002407 -0.003917
5.93902 10.61645 9.40960 -0.004915 -0.003516 -0.007010
6.20123 1.45034 3.15063 0.001071 0.001013 -0.009631
10.52852 5.68027 9.02727 0.010107 0.001568 -0.010508
13.05153 4.92146 5.22576 0.004490 -0.008698 -0.011348
8.78160 10.89420 6.95955 -0.002149 0.001060 0.002013
10.23746 9.70094 2.73645 0.004567 -0.000507 0.004828
1.34580 9.94708 11.93834 0.007815 -0.012191 0.016472
1.04655 5.26539 0.48698 -0.003790 0.005954 -0.001111
5.23127 10.37015 2.43637 -0.005964 -0.007809 -0.001502
5.38711 11.63315 4.56718 0.007151 0.005199 -0.000506
2.21352 9.22488 6.21416 0.013133 0.016224 -0.009282
2.07126 7.94973 4.08602 0.000422 0.005803 0.004288
6.49817 11.59040 6.73260 0.015652 -0.008140 -0.007904
7.51978 0.10699 7.70941 0.008817 0.003418 0.011618
3.60833 1.74202 8.49916 -0.006299 0.013323 0.013955
2.58182 13.17015 7.52879 -0.001309 0.003153 -0.000714
5.36942 6.21942 9.70275 0.013038 -0.009864 -0.000510
8.93907 3.32731 11.86799 -0.010759 0.003602 -0.003895
10.28833 7.69016 0.80092 -0.005421 0.003965 -0.012967
12.02958 9.42890 0.87308 0.003770 -0.000640 0.009019
10.14534 11.51638 11.06562 0.004651 -0.006860 0.003271
8.40849 9.77099 10.95834 -0.003736 -0.007810 -0.015676
1.24705 11.84745 0.13638 0.002655 -0.003337 0.002801
1.81157 12.54177 2.45288 -0.002960 0.000024 0.003140
11.07701 13.07547 3.27871 -0.001291 0.004173 0.006730
10.51655 12.28079 1.00966 -0.000781 0.000352 0.002670
1.47713 1.85342 7.60595 0.001282 0.002858 0.008534
10.92425 12.24396 7.74449 0.007341 -0.000106 -0.006257
9.80710 1.14465 11.94558 -0.004081 -0.006409 -0.005315
9.16137 1.89302 0.71511 -0.004654 0.001049 -0.004124
13.28547 2.68375 1.64555 0.001954 0.001925 0.007477
0.48645 1.88799 12.89156 -0.006769 -0.006568 0.002862
8.96506 4.07245 1.19416 -0.008396 0.000198 -0.011476
7.05306 5.25377 2.23852 -0.003283 0.004594 0.010082
8.50204 4.15224 6.13627 0.000437 0.003729 -0.001881
10.39903 2.91475 5.08107 -0.002361 0.002811 -0.007870
7.26669 9.11789 7.23980 -0.007064 0.000396 0.005493
3.14564 6.17585 7.18571 0.001530 -0.000951 -0.007302
1.12402 10.16932 9.31407 -0.001062 -0.011785 -0.010840
13.43145 12.15982 9.96710 0.001769 -0.009020 -0.002639
3.59125 0.34871 11.53733 0.007426 -0.001482 0.002740
4.76255 11.70433 11.06070 -0.009314 -0.008092 -0.008970
13.23178 3.38700 11.22712 0.007198 -0.000593 0.007365
11.51193 3.44866 9.43379 -0.003701 -0.004225 0.004491
1.17767 5.02908 6.93039 -0.000422 -0.004752 -0.001984
2.91436 4.42567 8.58750 -0.010852 -0.004996 -0.001376
11.82235 7.30408 3.73487 0.007266 -0.011362 -0.006086
9.74031 8.43927 8.23886 -0.004938 0.009875 0.006284
7.80147 10.65619 2.47890 -0.004823 -0.001122 -0.004853
6.36919 12.54970 1.76157 0.002802 0.001305 0.008454
7.85390 1.44118 5.00350 0.004761 0.014954 0.011491
9.29710 13.00859 5.76242 0.003800 0.006828 0.003527
4.00856 2.71075 3.04245 -0.010620 0.012152 0.012397
2.83201 3.45424 0.96489 -0.005837 0.008387 0.000057
5.87782 1.57315 12.05492 -0.005465 -0.000138 -0.002541
7.07047 0.86705 0.62829 -0.005932 0.005839 -0.007698
11.27976 6.65981 10.35889 0.014616 -0.000987 0.009648
3.75576 2.90744 12.20328 -0.003676 -0.003572 -0.000333
-----------------------------------------------------------------------------------
total drift: -0.022499 -0.044678 0.029744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4893709409 eV
energy without entropy= -1428.5375950560 energy(sigma->0) = -1428.50544565
d Force = 0.1382277E-03[-0.242E-04, 0.301E-03] d Energy = 0.1336592E-03 0.457E-05
d Force =-0.4703343E+00[-0.471E+00,-0.470E+00] d Ewald =-0.4703340E+00-0.299E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2875537E-03 (-0.6863014E-02)
number of electron 692.0000035 magnetization
augmentation part 29.5066948 magnetization
free energy = -0.142848966528E+04 energy without entropy= -0.142853798162E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1136838E-03 (-0.1439458E-03)
number of electron 692.0000035 magnetization
augmentation part 29.5062730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0272
1.0272
free energy = -0.142848977897E+04 energy without entropy= -0.142853810664E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.5581598E-05 (-0.3908708E-05)
number of electron 692.0000035 magnetization
augmentation part 29.5062730 magnetization
free energy = -0.142848977338E+04 energy without entropy= -0.142853813560E+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 -57.1243 2 -55.2146 3 -55.2334 4 -57.1489 5 -55.0742
6 -55.2804 7 -55.2986 8 -55.1822 9 -57.2233 10 -57.2397
11 -55.3447 12 -54.4258 13 -54.3056 14 -55.8593 15 -54.3626
16 -54.4754 17 -55.6718 18 -54.2476 19 -54.3483 20 -55.3976
21 -54.3988 22 -54.2371 23 -57.4086 24 -55.5190 25 -55.5168
26 -57.4551 27 -55.4187 28 -55.5249 29 -55.4882 30 -55.3360
31 -57.3808 32 -57.4339 33 -55.3054 34 -54.1090 35 -54.0567
36 -55.4143 37 -53.8623 38 -54.1262 39 -55.5597 40 -54.1267
41 -54.2966 42 -55.2460 43 -54.2543 44 -54.1114 45 -57.2949
46 -55.3228 47 -55.4034 48 -57.2909 49 -55.2704 50 -55.4758
51 -55.2457 52 -55.1908 53 -56.9340 54 -57.4819 55 -55.3631
56 -54.1930 57 -54.2806 58 -55.6894 59 -54.1667 60 -54.2634
61 -55.9700 62 -54.3715 63 -54.5525 64 -55.3990 65 -54.6566
66 -54.5006 67 -57.2080 68 -55.3828 69 -55.3828 70 -57.2718
71 -55.2221 72 -55.3269 73 -55.3734 74 -55.3041 75 -57.3154
76 -57.1609 77 -55.3012 78 -54.1589 79 -54.2104 80 -55.7371
81 -54.1244 82 -54.1807 83 -56.4346 84 -55.0058 85 -54.9999
86 -56.0167 87 -55.1676 88 -54.6059 89 -57.8542 90 -55.5836
91 -55.5876 92 -57.6940 93 -55.3960 94 -55.4250 95 -55.4054
96 -55.3858 97 -57.3306 98 -57.2790 99 -55.4305 100 -54.5289
101 -54.4204 102 -55.8484 103 -54.2998 104 -54.5066 105 -55.4493
106 -53.7782 107 -53.8413 108 -53.6413 109 -53.9714 110 -54.0368
111 -70.2519 112 -70.5987 113 -70.8930 114 -70.8504 115 -70.6744
116 -70.5492 117 -70.5826 118 -70.6804 119 -71.1661 120 -70.7851
121 -77.2456 122 -75.8156 123 -75.7923 124 -75.9230 125 -75.9756
126 -76.8394 127 -76.0789 128 -76.1749 129 -76.1212 130 -76.1360
131 -77.2836 132 -76.0740 133 -75.9256 134 -75.5173 135 -75.7411
136 -77.1746 137 -75.8371 138 -76.0052 139 -76.0011 140 -75.8664
141 -77.1258 142 -76.6818 143 -76.4197 144 -76.0486 145 -75.9731
146 -37.9329 147 -38.0870 148 -37.6062 149 -37.6190 150 -37.7380
151 -37.7487 152 -37.4665 153 -37.4948 154 -37.7340 155 -37.6353
156 -38.3874 157 -38.1931 158 -37.2657 159 -37.3951 160 -36.9356
161 -37.2597 162 -37.3143 163 -37.4033 164 -37.5589 165 -37.4214
166 -38.2683 167 -38.1012 168 -37.2324 169 -37.7028 170 -37.3934
171 -37.4170 172 -37.6039 173 -37.7073 174 -38.0153 175 -37.8493
176 -38.1579 177 -38.2483 178 -37.2553 179 -37.6628 180 -37.3591
181 -37.1869 182 -37.8494 183 -38.0919 184 -38.1700 185 -37.7265
186 -38.3185 187 -38.3528 188 -37.6908 189 -37.7365 190 -37.5886
191 -37.8035 192 -36.8774 193 -37.0347 194 -37.3286 195 -37.5677
196 -39.8321 197 -36.8027
E-fermi : -0.3753 XC(G=0): -7.3711 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9718 2.00000
2 -22.6487 2.00000
3 -22.6256 2.00000
4 -22.6046 2.00000
5 -22.5881 2.00000
6 -22.5617 2.00000
7 -22.5516 2.00000
8 -22.5189 2.00000
9 -22.4419 2.00000
10 -22.4213 2.00000
11 -22.3794 2.00000
12 -22.3721 2.00000
13 -22.3313 2.00000
14 -22.2515 2.00000
15 -22.2011 2.00000
16 -22.0843 2.00000
17 -22.0641 2.00000
18 -21.9594 2.00000
19 -21.9110 2.00000
20 -21.8701 2.00000
21 -21.8638 2.00000
22 -21.8442 2.00000
23 -21.7798 2.00000
24 -21.7157 2.00000
25 -21.4770 2.00000
26 -20.2636 2.00000
27 -19.9213 2.00000
28 -19.8669 2.00000
29 -19.8569 2.00000
30 -19.7477 2.00000
31 -19.7091 2.00000
32 -19.7031 2.00000
33 -19.6701 2.00000
34 -19.6263 2.00000
35 -19.3578 2.00000
36 -18.1512 2.00000
37 -18.0753 2.00000
38 -17.9461 2.00000
39 -17.9081 2.00000
40 -17.7270 2.00000
41 -17.2676 2.00000
42 -17.1096 2.00000
43 -17.0924 2.00000
44 -16.9575 2.00000
45 -16.8802 2.00000
46 -16.8213 2.00000
47 -16.7438 2.00000
48 -16.6664 2.00000
49 -16.5676 2.00000
50 -16.3894 2.00000
51 -16.0031 2.00000
52 -15.9310 2.00000
53 -15.8378 2.00000
54 -15.7293 2.00000
55 -15.5995 2.00000
56 -15.3404 2.00000
57 -15.2650 2.00000
58 -15.2223 2.00000
59 -15.0439 2.00000
60 -14.9808 2.00000
61 -14.9642 2.00000
62 -14.7620 2.00000
63 -14.7326 2.00000
64 -14.7001 2.00000
65 -14.3992 2.00000
66 -14.3232 2.00000
67 -14.2673 2.00000
68 -14.1995 2.00000
69 -14.1754 2.00000
70 -14.1521 2.00000
71 -14.0632 2.00000
72 -14.0044 2.00000
73 -13.9613 2.00000
74 -13.9482 2.00000
75 -13.9029 2.00000
76 -13.8432 2.00000
77 -13.6937 2.00000
78 -13.6305 2.00000
79 -13.4719 2.00000
80 -13.3640 2.00000
81 -13.0201 2.00000
82 -12.8983 2.00000
83 -12.8735 2.00000
84 -12.7526 2.00000
85 -12.6387 2.00000
86 -12.5365 2.00000
87 -12.5234 2.00000
88 -12.4812 2.00000
89 -12.4269 2.00000
90 -12.2654 2.00000
91 -12.1557 2.00000
92 -11.9877 2.00000
93 -11.9337 2.00000
94 -11.7140 2.00000
95 -11.6765 2.00000
96 -11.5962 2.00000
97 -11.4454 2.00000
98 -11.4288 2.00000
99 -11.3031 2.00000
100 -11.1800 2.00000
101 -11.1440 2.00000
102 -11.0495 2.00000
103 -11.0215 2.00000
104 -10.9719 2.00000
105 -10.9513 2.00000
106 -10.8743 2.00000
107 -10.8107 2.00000
108 -10.6664 2.00000
109 -10.6251 2.00000
110 -10.5504 2.00000
111 -10.5286 2.00000
112 -10.5035 2.00000
113 -10.3987 2.00000
114 -10.3536 2.00000
115 -10.3133 2.00000
116 -10.2506 2.00000
117 -10.2445 2.00000
118 -10.1771 2.00000
119 -10.1632 2.00000
120 -10.0786 2.00000
121 -10.0362 2.00000
122 -9.9820 2.00000
123 -9.8980 2.00000
124 -9.7784 2.00000
125 -9.6891 2.00000
126 -9.5530 2.00000
127 -9.4509 2.00000
128 -9.3971 2.00000
129 -9.3091 2.00000
130 -9.1966 2.00000
131 -9.1535 2.00000
132 -9.0950 2.00000
133 -9.0789 2.00000
134 -9.0212 2.00000
135 -8.9261 2.00000
136 -8.8387 2.00000
137 -8.7932 2.00000
138 -8.7791 2.00000
139 -8.7616 2.00000
140 -8.6845 2.00000
141 -8.6727 2.00000
142 -8.4447 2.00000
143 -8.3802 2.00000
144 -8.3276 2.00000
145 -8.2606 2.00000
146 -8.1223 2.00000
147 -8.0843 2.00000
148 -8.0542 2.00000
149 -7.9945 2.00000
150 -7.8807 2.00000
151 -7.8409 2.00000
152 -7.8198 2.00000
153 -7.7722 2.00000
154 -7.7580 2.00000
155 -7.6867 2.00000
156 -7.6453 2.00000
157 -7.5994 2.00000
158 -7.5501 2.00000
159 -7.5067 2.00000
160 -7.4002 2.00000
161 -7.3694 2.00000
162 -7.3213 2.00000
163 -7.2774 2.00000
164 -7.1927 2.00000
165 -7.1742 2.00000
166 -7.1381 2.00000
167 -7.1171 2.00000
168 -7.1007 2.00000
169 -7.0945 2.00000
170 -7.0807 2.00000
171 -7.0297 2.00000
172 -7.0079 2.00000
173 -6.9978 2.00000
174 -6.9769 2.00000
175 -6.9399 2.00000
176 -6.9125 2.00000
177 -6.8862 2.00000
178 -6.8651 2.00000
179 -6.8293 2.00000
180 -6.7981 2.00000
181 -6.7878 2.00000
182 -6.7712 2.00000
183 -6.7230 2.00000
184 -6.7166 2.00000
185 -6.6673 2.00000
186 -6.6636 2.00000
187 -6.6382 2.00000
188 -6.6167 2.00000
189 -6.5669 2.00000
190 -6.5488 2.00000
191 -6.5010 2.00000
192 -6.4558 2.00000
193 -6.4345 2.00000
194 -6.4194 2.00000
195 -6.3748 2.00000
196 -6.3571 2.00000
197 -6.3528 2.00000
198 -6.3328 2.00000
199 -6.3141 2.00000
200 -6.2678 2.00000
201 -6.2479 2.00000
202 -6.2033 2.00000
203 -6.1713 2.00000
204 -6.1578 2.00000
205 -6.1227 2.00000
206 -6.1025 2.00000
207 -6.0848 2.00000
208 -6.0728 2.00000
209 -6.0273 2.00000
210 -6.0009 2.00000
211 -5.9804 2.00000
212 -5.9712 2.00000
213 -5.9261 2.00000
214 -5.9192 2.00000
215 -5.8922 2.00000
216 -5.8842 2.00000
217 -5.8681 2.00000
218 -5.8445 2.00000
219 -5.8269 2.00000
220 -5.8016 2.00000
221 -5.7755 2.00000
222 -5.7473 2.00000
223 -5.7293 2.00000
224 -5.6871 2.00000
225 -5.6692 2.00000
226 -5.6590 2.00000
227 -5.6150 2.00000
228 -5.5920 2.00000
229 -5.5517 2.00000
230 -5.5272 2.00000
231 -5.5071 2.00000
232 -5.4949 2.00000
233 -5.4937 2.00000
234 -5.4367 2.00000
235 -5.4263 2.00000
236 -5.3766 2.00000
237 -5.3545 2.00000
238 -5.3323 2.00000
239 -5.3018 2.00000
240 -5.2817 2.00000
241 -5.2595 2.00000
242 -5.2298 2.00000
243 -5.2162 2.00000
244 -5.1851 2.00000
245 -5.1657 2.00000
246 -5.1539 2.00000
247 -5.0938 2.00000
248 -5.0804 2.00000
249 -5.0688 2.00000
250 -5.0560 2.00000
251 -5.0315 2.00000
252 -4.9864 2.00000
253 -4.9553 2.00000
254 -4.9400 2.00000
255 -4.9115 2.00000
256 -4.8925 2.00000
257 -4.8284 2.00000
258 -4.8184 2.00000
259 -4.7915 2.00000
260 -4.7590 2.00000
261 -4.7465 2.00000
262 -4.7095 2.00000
263 -4.6682 2.00000
264 -4.6169 2.00000
265 -4.6041 2.00000
266 -4.5362 2.00000
267 -4.4632 2.00000
268 -4.3735 2.00000
269 -4.3244 2.00000
270 -4.2910 2.00000
271 -4.2666 2.00000
272 -4.1246 2.00000
273 -4.1196 2.00000
274 -4.0873 2.00000
275 -4.0585 2.00000
276 -3.9698 2.00000
277 -3.9664 2.00000
278 -3.8426 2.00000
279 -3.7885 2.00000
280 -3.6855 2.00000
281 -3.5780 2.00000
282 -3.5372 2.00000
283 -3.4313 2.00000
284 -3.4163 2.00000
285 -3.4010 2.00000
286 -3.3857 2.00000
287 -3.2525 2.00000
288 -3.1115 2.00000
289 -3.0403 2.00000
290 -2.9643 2.00000
291 -2.9134 2.00000
292 -2.8827 2.00000
293 -2.8470 2.00000
294 -2.8454 2.00000
295 -2.8267 2.00000
296 -2.7892 2.00000
297 -2.7595 2.00000
298 -2.7301 2.00000
299 -2.7188 2.00000
300 -2.6573 2.00000
301 -2.6110 2.00000
302 -2.6044 2.00000
303 -2.5774 2.00000
304 -2.5372 2.00000
305 -2.4912 2.00000
306 -2.4705 2.00000
307 -2.4516 2.00000
308 -2.3692 2.00000
309 -2.3549 2.00000
310 -2.3481 2.00000
311 -2.3312 2.00000
312 -2.2984 2.00000
313 -2.2754 2.00000
314 -2.2674 2.00000
315 -2.2107 2.00000
316 -2.1963 2.00000
317 -2.1665 2.00000
318 -2.0531 2.00000
319 -1.9677 2.00000
320 -1.9164 2.00000
321 -1.8749 2.00000
322 -1.8408 2.00000
323 -1.8290 2.00000
324 -1.7946 2.00000
325 -1.7827 2.00000
326 -1.7692 2.00000
327 -1.7526 2.00000
328 -1.7210 2.00000
329 -1.6615 2.00000
330 -1.6240 2.00000
331 -1.6177 2.00000
332 -1.5377 2.00000
333 -1.5259 2.00000
334 -1.4819 2.00000
335 -1.4766 2.00000
336 -1.4451 2.00000
337 -1.4286 2.00000
338 -1.3896 2.00000
339 -1.3761 2.00000
340 -1.2952 2.00000
341 -1.1862 2.00000
342 -0.8790 2.00213
343 -0.7040 2.04211
344 -0.6292 2.07033
345 -0.5328 1.97356
346 -0.5130 1.91186
347 0.5063 -0.00000
348 0.6168 -0.00000
349 0.8121 -0.00000
350 0.8722 -0.00000
351 1.0466 -0.00000
352 1.1778 -0.00000
353 1.6280 -0.00000
354 1.6437 -0.00000
355 1.7935 -0.00000
356 1.8169 -0.00000
357 1.8669 -0.00000
358 1.9381 -0.00000
359 1.9529 -0.00000
360 2.1389 -0.00000
361 2.2029 -0.00000
362 2.7040 -0.00000
363 2.9429 -0.00000
364 3.0370 -0.00000
365 3.0492 -0.00000
366 3.0997 -0.00000
367 3.1920 -0.00000
368 3.2126 -0.00000
369 3.2494 -0.00000
370 3.3310 -0.00000
371 3.3455 -0.00000
372 3.3817 -0.00000
373 3.4094 -0.00000
374 3.4984 -0.00000
375 3.5706 -0.00000
376 3.5745 -0.00000
377 3.6129 -0.00000
378 3.6349 -0.00000
379 3.7137 -0.00000
380 3.8033 -0.00000
381 3.8395 -0.00000
382 4.0165 -0.00000
383 4.0999 -0.00000
384 4.1995 -0.00000
385 4.4279 -0.00000
386 4.5921 -0.00000
387 4.6230 -0.00000
388 4.6546 -0.00000
389 4.6765 -0.00000
390 4.6943 -0.00000
391 4.7493 -0.00000
392 4.7814 -0.00000
393 4.8222 -0.00000
394 4.8475 -0.00000
395 4.8932 -0.00000
396 4.9657 0.00000
397 4.9827 0.00000
398 5.0115 0.00000
399 5.0316 0.00000
400 5.0569 0.00000
401 5.0733 0.00000
402 5.1213 0.00000
403 5.1309 0.00000
404 5.1625 0.00000
405 5.2479 0.00000
406 5.2763 0.00000
407 5.4034 0.00000
408 5.4511 0.00000
409 5.4996 0.00000
410 5.5629 0.00000
411 5.6377 0.00000
412 5.7003 0.00000
413 5.7375 0.00000
414 5.8312 0.00000
415 5.9064 0.00000
416 5.9793 0.00000
417 6.0180 0.00000
418 6.1151 0.00000
419 6.1836 0.00000
420 6.2063 0.00000
421 6.2497 0.00000
422 6.3071 0.00000
423 6.3565 0.00000
424 6.3917 0.00000
425 6.4021 0.00000
426 6.4627 0.00000
427 6.5459 0.00000
428 6.5943 0.00000
429 6.6286 0.00000
430 6.7036 0.00000
431 6.7311 0.00000
432 6.7468 0.00000
433 6.7637 0.00000
434 6.8127 0.00000
435 6.8234 0.00000
436 6.8799 0.00000
437 6.9162 0.00000
438 6.9473 0.00000
439 6.9690 0.00000
440 7.0207 0.00000
441 7.0338 0.00000
442 7.0622 0.00000
443 7.1100 0.00000
444 7.1632 0.00000
445 7.1722 0.00000
446 7.2052 0.00000
447 7.2271 0.00000
448 7.2558 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
10.143 13.486 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.486 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.452 -0.030 -0.314 -0.105 -0.003 -0.070
-4.358 2.233 0.285 0.052 0.241 0.067 0.003 0.046
-0.452 0.285 1.887 -0.199 0.247 0.204 -0.039 0.035
-0.030 0.052 -0.199 1.398 0.208 -0.039 0.119 0.027
-0.314 0.241 0.247 0.208 1.528 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3817.20095 74.85620 -2989.64254 -211.79185 2269.05978 1116.75345
Hartree 5992.86975 9647.05236 6508.85612 -328.23155 1152.97619 206.38697
E(xc) -2772.50367 -2774.39235 -2772.14572 0.96985 5.86494 4.88147
Local -10810.41174-18449.11993-12212.14077 566.22391 -3349.74329 -1243.73042
n-local -1259.97101 -1258.73780 -1257.80243 -8.02720 0.12343 -5.21557
augment 137.06551 139.36669 140.81262 -0.36204 2.28367 0.25746
Kinetic 11610.04434 11704.68829 11661.84470 -17.58078 -83.66667 -74.78162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8086892 -15.9874574 -19.9189395 1.2003558 -3.1019477 4.5517472
in kB -12.9835887 -10.4789656 -13.0558522 0.7867722 -2.0331690 2.9834389
external PRESSURE = -12.1728022 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.134E+02 -.765E+02 0.526E+02 0.146E+02 0.788E+02 -.355E+01 -.115E+01 -.227E+01 -.350E-02 0.314E-03 -.183E-02
-.557E+02 0.705E+02 -.960E+02 0.563E+02 -.712E+02 0.966E+02 -.528E+00 0.642E+00 -.580E+00 -.168E-02 -.145E-02 -.112E-02
-.514E+02 -.253E+02 -.191E+02 0.520E+02 0.264E+02 0.189E+02 -.613E+00 -.106E+01 0.206E+00 -.404E-02 0.202E-02 -.360E-02
-.292E+02 -.341E+01 -.406E+01 0.328E+02 0.426E+01 0.671E+01 -.356E+01 -.854E+00 -.265E+01 -.233E-02 0.693E-03 0.270E-03
-.541E+02 -.758E+02 -.540E+01 0.542E+02 0.792E+02 0.374E+01 -.173E+00 -.340E+01 0.166E+01 -.427E-03 0.208E-02 -.117E-03
-.592E+02 -.780E+01 0.179E+01 0.587E+02 0.828E+01 -.292E+01 0.535E+00 -.472E+00 0.114E+01 -.271E-03 0.151E-02 -.185E-02
-.398E+02 0.109E+03 -.437E+02 0.393E+02 -.110E+03 0.435E+02 0.455E+00 0.109E+01 0.280E+00 0.220E-02 -.638E-03 0.878E-03
-.357E+02 0.149E+03 -.124E+03 0.354E+02 -.152E+03 0.126E+03 0.260E+00 0.293E+01 -.117E+01 -.121E-02 -.175E-02 -.177E-02
-.918E+01 0.693E+02 0.269E+02 0.665E+01 -.701E+02 -.303E+02 0.252E+01 0.802E+00 0.347E+01 0.167E-03 -.258E-02 -.339E-02
-.442E+02 0.231E+02 0.217E+02 0.413E+02 -.250E+02 -.246E+02 0.289E+01 0.196E+01 0.287E+01 0.582E-03 0.763E-03 0.617E-05
-.331E+02 0.230E+02 0.878E+01 0.344E+02 -.205E+02 -.325E+01 -.132E+01 -.252E+01 -.554E+01 0.524E-03 -.889E-03 0.407E-03
-.969E+02 -.434E+02 0.117E+03 0.984E+02 0.441E+02 -.118E+03 -.153E+01 -.687E+00 0.129E+01 0.200E-02 -.615E-04 -.180E-02
-.608E+02 -.901E+02 0.921E+02 0.627E+02 0.915E+02 -.927E+02 -.194E+01 -.145E+01 0.603E+00 0.849E-03 0.448E-03 0.145E-02
0.362E+02 -.374E+01 0.101E+03 -.363E+02 0.505E+00 -.107E+03 0.108E+00 0.326E+01 0.673E+01 0.132E-02 -.562E-03 0.124E-02
0.147E+03 0.604E+02 -.521E+01 -.148E+03 -.610E+02 0.627E+01 0.135E+01 0.620E+00 -.106E+01 0.144E-02 -.124E-02 0.437E-03
0.129E+03 0.996E+02 0.486E+01 -.130E+03 -.100E+03 -.485E+01 0.146E+01 0.899E+00 -.203E-01 0.105E-02 -.143E-02 -.926E-03
-.132E+02 -.720E+02 0.714E+02 0.168E+02 0.785E+02 -.697E+02 -.361E+01 -.654E+01 -.172E+01 -.669E-03 -.146E-02 0.127E-02
-.103E+03 0.942E+01 0.627E+02 0.105E+03 -.110E+02 -.630E+02 -.196E+01 0.161E+01 0.271E+00 0.836E-03 -.221E-02 0.346E-03
-.140E+03 -.171E+02 0.232E+02 0.142E+03 0.167E+02 -.235E+02 -.224E+01 0.416E+00 0.325E+00 0.346E-03 0.868E-03 -.116E-02
-.264E+02 -.281E+01 0.363E+02 0.239E+02 -.254E+01 -.395E+02 0.252E+01 0.535E+01 0.315E+01 0.548E-03 -.121E-03 -.222E-02
0.620E+02 -.838E+02 0.127E+02 -.634E+02 0.847E+02 -.120E+02 0.143E+01 -.814E+00 -.728E+00 0.989E-03 0.289E-03 -.135E-02
0.915E+02 -.600E+02 0.641E+02 -.935E+02 0.600E+02 -.641E+02 0.200E+01 -.520E-01 0.509E-01 -.630E-03 -.200E-02 0.227E-03
-.337E+02 -.166E+02 -.254E+02 0.346E+02 0.201E+02 0.278E+02 -.911E+00 -.354E+01 -.232E+01 0.231E-02 -.158E-03 -.174E-02
-.428E+02 0.292E+02 -.464E+02 0.437E+02 -.292E+02 0.473E+02 -.960E+00 -.436E-01 -.920E+00 0.190E-02 -.144E-02 0.419E-05
0.350E+02 -.466E+02 -.109E+02 -.355E+02 0.477E+02 0.112E+02 0.472E+00 -.110E+01 -.345E+00 -.159E-02 0.241E-03 -.124E-02
-.294E+02 -.304E+02 -.227E+02 0.310E+02 0.333E+02 0.257E+02 -.156E+01 -.296E+01 -.298E+01 0.600E-03 0.612E-03 -.137E-02
0.106E+03 -.643E+02 -.294E+01 -.108E+03 0.661E+02 0.166E+01 0.231E+01 -.178E+01 0.127E+01 -.423E-04 -.266E-03 0.154E-02
0.985E+02 -.194E+02 -.289E+02 -.994E+02 0.194E+02 0.282E+02 0.895E+00 0.982E-02 0.763E+00 -.247E-03 0.131E-02 0.144E-02
0.290E+02 0.526E+02 -.660E+02 -.286E+02 -.539E+02 0.658E+02 -.394E+00 0.125E+01 0.127E+00 0.943E-03 0.927E-03 0.106E-02
-.469E+02 0.831E+02 -.774E+02 0.494E+02 -.853E+02 0.791E+02 -.248E+01 0.215E+01 -.168E+01 0.851E-03 0.617E-03 -.633E-03
0.831E+02 0.259E+02 -.411E+02 -.851E+02 -.289E+02 0.386E+02 0.204E+01 0.298E+01 0.249E+01 0.630E-03 0.263E-02 0.124E-02
0.645E+02 0.183E+02 -.501E+02 -.657E+02 -.221E+02 0.483E+02 0.125E+01 0.373E+01 0.174E+01 0.771E-03 0.154E-02 0.278E-02
0.790E+02 -.552E+02 -.595E+02 -.748E+02 0.607E+02 0.603E+02 -.417E+01 -.549E+01 -.888E+00 0.639E-03 0.197E-02 0.186E-02
0.266E+02 0.604E+02 -.142E+03 -.262E+02 -.618E+02 0.145E+03 -.410E+00 0.133E+01 -.251E+01 0.513E-04 0.214E-02 -.109E-03
-.401E+02 0.552E+02 -.126E+03 0.412E+02 -.556E+02 0.127E+03 -.106E+01 0.468E+00 -.147E+01 0.150E-02 0.185E-02 -.331E-03
0.706E+02 0.127E+02 -.347E+01 -.760E+02 -.174E+02 0.322E+01 0.540E+01 0.470E+01 0.256E+00 0.164E-02 0.123E-02 0.623E-03
0.117E+03 -.857E+02 0.768E+02 -.117E+03 0.883E+02 -.790E+02 0.629E+00 -.262E+01 0.217E+01 0.336E-03 0.142E-02 0.152E-02
0.135E+03 -.799E+02 0.649E+02 -.136E+03 0.809E+02 -.669E+02 0.106E+01 -.961E+00 0.205E+01 -.572E-03 0.216E-02 0.247E-02
-.423E+02 -.752E+01 -.549E+02 0.440E+02 0.974E+01 0.613E+02 -.169E+01 -.222E+01 -.639E+01 -.188E-02 0.365E-03 -.161E-02
-.163E+03 0.376E+01 0.240E+01 0.165E+03 -.441E+01 -.354E+01 -.203E+01 0.644E+00 0.115E+01 -.298E-02 0.680E-03 -.158E-02
-.189E+03 -.174E+02 -.244E+02 0.191E+03 0.170E+02 0.245E+02 -.218E+01 0.381E+00 -.120E+00 -.258E-02 0.848E-03 -.467E-03
-.771E+02 -.292E+02 0.195E+02 0.764E+02 0.282E+02 -.260E+02 0.695E+00 0.101E+01 0.650E+01 -.115E-02 -.472E-04 -.119E-02
0.797E+02 -.499E+02 -.397E+02 -.811E+02 0.504E+02 0.404E+02 0.141E+01 -.497E+00 -.648E+00 0.862E-03 0.114E-03 -.880E-03
0.129E+03 -.906E+01 -.149E+02 -.131E+03 0.930E+01 0.146E+02 0.213E+01 -.242E+00 0.312E+00 0.778E-03 -.376E-03 -.298E-02
-.297E+02 -.872E+01 -.351E+02 0.294E+02 0.107E+02 0.389E+02 0.250E+00 -.200E+01 -.387E+01 -.568E-03 -.945E-03 -.175E-02
0.483E+02 0.297E+02 0.832E+01 -.492E+02 -.300E+02 -.733E+01 0.831E+00 0.292E+00 -.991E+00 -.125E-02 -.179E-02 0.778E-03
-.516E+02 -.613E+02 0.584E+02 0.522E+02 0.623E+02 -.579E+02 -.630E+00 -.978E+00 -.467E+00 -.145E-04 -.153E-02 -.240E-02
-.400E+02 -.482E+02 0.123E+02 0.392E+02 0.489E+02 -.823E+01 0.750E+00 -.694E+00 -.409E+01 -.131E-02 0.486E-03 0.415E-03
-.101E+03 -.793E+02 0.989E+02 0.104E+03 0.812E+02 -.990E+02 -.242E+01 -.185E+01 0.119E+00 -.198E-02 0.100E-03 0.107E-02
-.192E+02 -.185E+02 0.922E+02 0.200E+02 0.184E+02 -.928E+02 -.769E+00 0.648E-01 0.613E+00 -.246E-02 0.345E-03 -.943E-03
0.114E+03 0.445E+02 0.797E+02 -.115E+03 -.452E+02 -.800E+02 0.913E+00 0.692E+00 0.321E+00 -.118E-02 -.328E-03 0.232E-02
0.138E+03 0.830E+02 0.266E+02 -.140E+03 -.853E+02 -.263E+02 0.256E+01 0.227E+01 -.258E+00 0.518E-04 -.230E-02 -.158E-02
0.738E+02 0.293E+02 0.632E+02 -.725E+02 -.304E+02 -.668E+02 -.121E+01 0.116E+01 0.360E+01 0.800E-03 -.196E-02 0.355E-03
-.182E+02 -.442E+02 0.132E+02 0.172E+02 0.476E+02 -.177E+02 0.101E+01 -.343E+01 0.451E+01 -.213E-02 0.681E-04 0.128E-02
0.373E+02 -.158E+02 -.693E+02 -.390E+02 0.176E+02 0.750E+02 0.168E+01 -.175E+01 -.572E+01 -.272E-03 0.286E-03 0.287E-03
0.160E+03 0.214E+02 0.440E+01 -.163E+03 -.221E+02 -.591E+01 0.242E+01 0.733E+00 0.151E+01 0.276E-02 -.233E-03 -.542E-03
0.157E+03 0.152E+02 -.282E+02 -.158E+03 -.158E+02 0.280E+02 0.153E+01 0.609E+00 0.239E+00 0.173E-02 -.727E-03 0.220E-02
-.155E+02 -.387E+02 -.260E+02 0.173E+02 0.369E+02 0.187E+02 -.174E+01 0.179E+01 0.727E+01 0.593E-03 -.124E-02 0.118E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.171E+01 -.716E+00 -.867E+00 -.281E-03 -.162E-03 0.163E-02
-.144E+03 -.392E+02 -.994E+02 0.147E+03 0.389E+02 0.997E+02 -.228E+01 0.277E+00 -.344E+00 0.188E-03 -.298E-04 -.844E-03
0.226E+01 -.260E+02 -.159E+02 -.825E+01 0.295E+02 0.183E+02 0.599E+01 -.346E+01 -.245E+01 0.169E-02 -.116E-02 -.625E-03
0.370E+02 -.375E+02 0.104E+03 -.375E+02 0.380E+02 -.106E+03 0.469E+00 -.538E+00 0.262E+01 0.339E-02 -.133E-02 -.429E-03
0.971E+02 -.624E+02 0.127E+03 -.980E+02 0.634E+02 -.128E+03 0.888E+00 -.933E+00 0.110E+01 -.455E-04 -.504E-03 0.127E-02
0.312E+02 0.402E+02 0.480E+02 -.275E+02 -.441E+02 -.510E+02 -.363E+01 0.388E+01 0.305E+01 0.117E-02 -.218E-02 0.225E-04
-.168E+02 0.500E+02 -.114E+03 0.168E+02 -.498E+02 0.115E+03 0.323E-01 -.209E+00 -.912E+00 -.357E-03 -.777E-03 0.508E-04
-.758E+02 0.536E+02 -.947E+02 0.767E+02 -.543E+02 0.958E+02 -.981E+00 0.794E+00 -.114E+01 0.151E-02 -.178E-02 0.104E-02
0.551E+02 -.167E+01 0.406E+02 -.568E+02 0.436E+01 -.378E+02 0.165E+01 -.269E+01 -.282E+01 0.261E-02 -.250E-02 -.165E-02
0.825E+02 0.511E+02 0.433E+02 -.836E+02 -.517E+02 -.429E+02 0.110E+01 0.567E+00 -.405E+00 0.987E-03 -.566E-03 0.719E-03
-.304E+02 -.226E+02 0.200E+02 0.306E+02 0.236E+02 -.194E+02 -.168E+00 -.959E+00 -.667E+00 0.162E-02 -.162E-02 -.924E-03
0.395E+02 -.963E+01 0.205E+02 -.419E+02 0.114E+02 -.174E+02 0.242E+01 -.175E+01 -.307E+01 0.149E-02 -.984E-03 -.110E-02
-.116E+03 -.441E+02 -.427E+01 0.119E+03 0.462E+02 0.420E+01 -.265E+01 -.211E+01 0.625E-01 0.879E-03 -.648E-04 0.187E-02
-.795E+02 0.188E+02 -.184E+02 0.806E+02 -.185E+02 0.180E+02 -.107E+01 -.261E+00 0.352E+00 0.212E-02 -.600E-03 0.800E-03
0.583E+02 0.920E+02 0.363E+00 -.588E+02 -.928E+02 -.110E+01 0.575E+00 0.759E+00 0.732E+00 0.285E-03 0.189E-03 0.211E-02
0.139E+03 0.960E+02 0.387E+02 -.141E+03 -.978E+02 -.389E+02 0.239E+01 0.176E+01 0.200E+00 0.165E-02 -.175E-02 -.513E-03
-.725E+01 0.750E+02 0.323E+01 0.972E+01 -.772E+02 -.592E+01 -.245E+01 0.225E+01 0.269E+01 0.241E-03 -.522E-03 0.483E-03
-.524E+02 0.448E+02 -.422E+02 0.536E+02 -.477E+02 0.392E+02 -.119E+01 0.289E+01 0.293E+01 -.132E-03 0.900E-03 0.269E-02
-.192E+02 0.950E+00 -.745E+02 0.162E+02 0.438E+01 0.766E+02 0.297E+01 -.533E+01 -.211E+01 0.511E-03 0.109E-02 0.229E-02
0.766E+02 0.651E+02 0.533E+02 -.783E+02 -.667E+02 -.548E+02 0.177E+01 0.162E+01 0.148E+01 -.138E-02 0.128E-02 0.318E-02
0.715E+02 0.625E+02 0.146E+02 -.736E+02 -.633E+02 -.150E+02 0.209E+01 0.811E+00 0.329E+00 -.219E-02 -.189E-04 0.202E-02
-.751E+02 0.334E+02 -.643E+02 0.784E+02 -.400E+02 0.630E+02 -.326E+01 0.659E+01 0.134E+01 -.103E-02 0.539E-03 0.193E-02
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.170E+01 -.117E+01 -.875E+00 -.932E-03 0.128E-02 0.241E-02
-.155E+03 -.238E+02 -.147E+03 0.157E+03 0.238E+02 0.148E+03 -.256E+01 -.106E+00 -.147E+01 -.234E-03 -.140E-03 0.171E-02
-.476E+02 -.547E+02 0.334E+02 0.446E+02 0.545E+02 -.373E+02 0.298E+01 0.138E+00 0.391E+01 -.260E-02 0.165E-02 0.795E-03
0.707E+00 -.711E+02 -.462E+02 -.462E-01 0.723E+02 0.482E+02 -.658E+00 -.123E+01 -.203E+01 -.453E-02 0.205E-02 0.191E-02
0.118E+03 0.164E+01 0.129E+02 -.120E+03 -.273E+01 -.122E+02 0.202E+01 0.109E+01 -.761E+00 -.274E-02 0.953E-03 0.153E-02
-.224E+02 0.850E+01 0.832E+02 0.261E+02 -.120E+02 -.795E+02 -.370E+01 0.348E+01 -.363E+01 -.278E-02 0.170E-02 0.142E-02
-.839E+02 -.705E+02 0.156E+03 0.855E+02 0.711E+02 -.158E+03 -.161E+01 -.610E+00 0.143E+01 -.214E-03 0.187E-02 0.877E-03
-.135E+03 -.556E+02 0.682E+02 0.138E+03 0.555E+02 -.684E+02 -.319E+01 0.166E+00 0.126E+00 -.188E-02 0.236E-02 0.944E-04
0.410E+02 -.236E+02 0.554E+02 -.415E+02 0.280E+02 -.579E+02 0.558E+00 -.441E+01 0.248E+01 -.215E-02 0.284E-02 -.641E-03
0.952E+01 -.263E+02 -.193E+02 -.102E+02 0.278E+02 0.193E+02 0.702E+00 -.152E+01 0.409E-01 0.461E-03 -.111E-02 -.739E-03
-.759E+02 0.721E+01 0.111E+03 0.760E+02 -.634E+01 -.112E+03 -.790E-01 -.880E+00 0.138E+01 -.251E-02 0.365E-02 0.875E-03
-.154E+02 -.254E+02 0.969E+02 0.131E+02 0.294E+02 -.985E+02 0.231E+01 -.401E+01 0.158E+01 0.213E-03 0.177E-03 0.150E-02
-.132E+03 0.543E+02 0.167E+03 0.133E+03 -.550E+02 -.169E+03 -.893E+00 0.622E+00 0.297E+01 0.282E-04 -.586E-03 0.146E-03
-.105E+03 0.534E+02 0.799E+02 0.106E+03 -.541E+02 -.806E+02 -.520E+00 0.740E+00 0.721E+00 -.132E-02 0.853E-03 -.789E-03
-.452E+02 -.273E+01 -.800E+02 0.455E+02 0.242E+01 0.809E+02 -.219E+00 0.315E+00 -.823E+00 0.523E-03 -.260E-02 -.171E-03
0.237E+02 -.378E+02 -.136E+03 -.253E+02 0.387E+02 0.138E+03 0.161E+01 -.900E+00 -.269E+01 -.114E-02 0.173E-02 0.273E-03
-.176E+02 0.205E+02 -.455E+02 0.199E+02 -.241E+02 0.466E+02 -.226E+01 0.361E+01 -.112E+01 0.651E-03 0.413E-03 -.116E-02
-.287E+02 0.708E+02 0.372E+02 0.312E+02 -.739E+02 -.348E+02 -.255E+01 0.305E+01 -.233E+01 0.172E-02 -.276E-02 -.435E-03
0.407E+02 -.340E+02 0.623E+02 -.439E+02 0.389E+02 -.647E+02 0.316E+01 -.491E+01 0.233E+01 0.962E-03 -.165E-02 -.820E-03
0.659E+02 0.827E+02 0.157E+03 -.665E+02 -.844E+02 -.158E+03 0.610E+00 0.164E+01 0.113E+01 0.129E-02 0.378E-03 -.528E-03
0.836E+02 0.475E+02 0.161E+03 -.846E+02 -.483E+02 -.162E+03 0.100E+01 0.846E+00 0.175E+01 0.244E-02 -.115E-02 0.913E-04
0.186E+02 0.142E+02 0.299E+02 -.142E+02 -.197E+02 -.286E+02 -.431E+01 0.551E+01 -.132E+01 0.944E-03 -.528E-03 0.398E-03
-.863E+01 -.111E+03 -.661E+02 0.894E+01 0.112E+03 0.674E+02 -.308E+00 -.190E+01 -.127E+01 0.670E-04 -.224E-02 -.915E-03
-.449E+02 -.963E+02 -.716E+02 0.458E+02 0.970E+02 0.730E+02 -.929E+00 -.693E+00 -.138E+01 -.168E-03 0.219E-03 -.178E-03
0.633E+02 -.458E+01 0.323E+02 -.674E+02 0.651E+01 -.388E+02 0.404E+01 -.192E+01 0.650E+01 0.451E-03 -.134E-02 0.143E-02
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.892E+02 0.188E+01 -.995E+00 -.189E+01 -.517E-03 -.102E-02 0.163E-02
0.108E+03 -.738E+02 -.425E+02 -.109E+03 0.745E+02 0.422E+02 0.974E+00 -.692E+00 0.339E+00 -.134E-03 -.826E-03 0.137E-02
0.450E+02 -.432E+02 0.299E+02 -.463E+02 0.440E+02 -.316E+02 0.129E+01 -.846E+00 0.179E+01 0.159E-02 0.306E-03 0.175E-02
-.272E+02 0.449E+02 0.584E+02 0.269E+02 -.447E+02 -.595E+02 0.317E+00 -.221E+00 0.110E+01 0.224E-02 -.287E-03 0.214E-02
-.611E+02 0.709E+02 0.537E+02 0.621E+02 -.714E+02 -.550E+02 -.107E+01 0.467E+00 0.124E+01 0.139E-02 -.122E-02 -.346E-03
0.108E+03 0.531E+01 0.642E+02 -.113E+03 -.515E+01 -.658E+02 0.492E+01 -.160E+00 0.153E+01 -.544E-02 0.191E-02 -.358E-02
-.129E+03 0.351E+02 -.949E+01 0.138E+03 -.362E+02 0.850E+01 -.825E+01 0.116E+01 0.101E+01 0.274E-02 -.153E-03 -.280E-02
-.406E+02 0.393E+02 0.506E+02 0.424E+02 -.409E+02 -.537E+02 -.176E+01 0.163E+01 0.309E+01 0.221E-02 0.407E-03 -.284E-02
0.825E+02 -.722E+02 -.121E+03 -.836E+02 0.747E+02 0.125E+03 0.108E+01 -.251E+01 -.472E+01 0.354E-03 0.255E-02 0.292E-02
-.969E+02 -.145E+02 0.730E+02 0.100E+03 0.135E+02 -.754E+02 -.352E+01 0.101E+01 0.237E+01 -.842E-03 -.929E-04 -.382E-02
0.705E+02 0.220E+01 -.742E+02 -.689E+02 -.369E+01 0.762E+02 -.159E+01 0.149E+01 -.202E+01 -.311E-02 0.874E-03 -.344E-03
0.311E+02 0.626E+02 0.117E+03 -.328E+02 -.643E+02 -.121E+03 0.172E+01 0.173E+01 0.357E+01 -.182E-03 -.910E-03 -.176E-02
-.196E+00 0.213E+02 -.135E+03 0.576E+00 -.218E+02 0.140E+03 -.392E+00 0.500E+00 -.540E+01 0.239E-02 0.190E-02 0.313E-02
0.114E+02 0.895E+02 0.832E+02 -.145E+02 -.964E+02 -.855E+02 0.307E+01 0.690E+01 0.233E+01 -.369E-03 0.342E-02 0.107E-02
0.651E+02 -.277E+02 0.682E+02 -.661E+02 0.283E+02 -.700E+02 0.104E+01 -.580E+00 0.176E+01 -.795E-03 0.409E-03 -.127E-02
0.134E+03 0.871E+01 0.208E+02 -.159E+03 -.238E+02 0.918E+01 0.246E+02 0.151E+02 -.300E+02 -.470E-03 -.984E-02 0.320E-02
0.636E+02 0.173E+03 -.168E+03 -.832E+02 -.223E+03 0.180E+03 0.196E+02 0.498E+02 -.123E+02 -.121E-01 0.128E-02 -.474E-02
0.723E+02 -.186E+03 0.237E+03 -.828E+02 0.227E+03 -.272E+03 0.105E+02 -.413E+02 0.350E+02 -.421E-02 0.296E-02 0.166E-02
-.273E+02 0.284E+03 -.140E+03 0.364E+02 -.328E+03 0.175E+03 -.913E+01 0.434E+02 -.345E+02 0.109E-02 -.146E-01 -.135E-01
-.169E+03 -.276E+03 0.212E+02 0.183E+03 0.329E+03 -.286E+02 -.139E+02 -.534E+02 0.742E+01 0.172E-02 0.730E-02 0.309E-02
-.641E+02 -.227E+02 0.104E+03 0.841E+02 0.351E+02 -.142E+03 -.200E+02 -.123E+02 0.374E+02 -.189E-02 0.122E-02 -.287E-02
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.161E+02 0.676E-02 0.324E-03 -.983E-02
0.158E+03 -.621E+02 0.176E+03 -.196E+03 0.788E+02 -.213E+03 0.381E+02 -.166E+02 0.363E+02 -.705E-03 -.107E-03 -.534E-02
-.117E+03 0.817E+02 -.250E+03 0.159E+03 -.993E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 -.938E-03 0.845E-02 0.150E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.910E+01 0.131E-02 0.130E-02 0.985E-02
-.156E+03 -.258E+02 -.142E+03 0.187E+03 0.179E+02 0.170E+03 -.311E+02 0.792E+01 -.278E+02 0.441E-02 -.403E-02 0.342E-02
-.243E+02 0.216E+03 0.105E+02 -.229E+01 -.262E+03 -.204E+02 0.266E+02 0.461E+02 0.992E+01 0.192E-02 -.189E-02 -.927E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.346E+02 0.227E+02 -.614E-02 0.531E-02 0.600E-02
0.345E+03 0.132E+03 0.762E+01 -.395E+03 -.152E+03 0.227E+01 0.501E+02 0.200E+02 -.990E+01 0.456E-02 -.122E-01 0.648E-03
-.252E+03 -.996E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.313E+02 -.393E+01 -.410E+02 -.772E-02 0.319E-02 0.364E-02
-.213E+03 -.568E+02 -.192E+03 0.234E+03 0.832E+02 0.217E+03 -.210E+02 -.263E+02 -.247E+02 -.830E-02 0.647E-02 -.249E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.443E+02 0.131E+02 0.538E-02 -.109E-01 -.322E-02
-.111E+03 -.661E+02 0.196E+03 0.155E+03 0.914E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 -.854E-05 -.628E-02 -.194E-02
0.218E+03 0.158E+03 0.163E+02 -.269E+03 -.177E+03 -.702E+01 0.506E+02 0.186E+02 -.928E+01 -.158E-02 0.798E-03 0.462E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 0.372E-03 0.424E-02 0.972E-02
0.113E+03 -.984E+02 -.973E+02 -.122E+03 0.126E+03 0.131E+03 0.842E+01 -.276E+02 -.332E+02 0.180E-02 -.577E-02 0.415E-02
0.219E+03 0.533E+02 -.135E+03 -.244E+03 -.639E+02 0.181E+03 0.255E+02 0.105E+02 -.455E+02 -.140E-01 0.919E-02 0.135E-02
-.227E+03 0.105E+03 0.315E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.371E+02 0.135E-02 0.190E-02 0.825E-02
0.883E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.411E+02 0.577E-02 0.168E-02 -.701E-02
-.107E+02 0.829E+02 0.274E+03 0.175E+02 -.824E+02 -.330E+03 -.678E+01 -.443E+00 0.559E+02 0.573E-02 -.108E-01 0.171E-02
-.103E+02 -.422E+02 0.208E+01 0.105E+02 0.478E+02 -.434E+01 -.203E+00 -.555E+01 0.227E+01 -.521E-03 0.613E-03 0.249E-04
-.432E+01 0.563E+02 -.475E+02 0.380E+01 -.617E+02 0.500E+02 0.513E+00 0.535E+01 -.244E+01 -.433E-03 -.679E-03 -.215E-03
-.421E+02 -.143E+02 0.544E+02 0.455E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.455E+01 0.404E-03 0.259E-03 -.204E-03
-.241E+02 -.427E+02 0.186E+02 0.280E+02 0.472E+02 -.182E+02 -.383E+01 -.441E+01 -.450E+00 0.620E-04 0.304E-03 0.368E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.241E+02 0.362E+01 0.114E+01 -.435E+01 -.418E-03 -.539E-03 0.169E-03
0.564E+02 0.469E+02 -.256E+01 -.603E+02 -.512E+02 0.200E+01 0.393E+01 0.427E+01 0.563E+00 -.257E-03 -.380E-03 -.569E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.361E+01 0.432E+01 0.180E+01 -.397E-03 -.185E-03 0.572E-04
-.639E+02 -.512E+01 -.117E+01 0.697E+02 0.531E+01 0.171E+01 -.585E+01 -.191E+00 -.527E+00 0.315E-03 -.342E-04 -.486E-03
0.289E+02 -.353E+02 -.111E+02 -.323E+02 0.395E+02 0.134E+02 0.337E+01 -.422E+01 -.225E+01 0.129E-03 0.335E-04 -.538E-03
0.440E+02 0.104E+01 0.174E+02 -.498E+02 -.185E+01 -.174E+02 0.579E+01 0.813E+00 0.113E-01 -.211E-03 -.320E-03 -.192E-03
0.399E+02 -.227E+02 0.223E+01 -.440E+02 0.260E+02 -.476E+01 0.416E+01 -.335E+01 0.253E+01 -.248E-03 0.867E-04 0.177E-03
-.237E+02 0.310E+02 -.249E+02 0.280E+02 -.343E+02 0.274E+02 -.428E+01 0.329E+01 -.251E+01 0.780E-03 -.219E-03 0.410E-04
-.262E+01 0.382E+02 -.614E+02 0.275E+01 -.427E+02 0.654E+02 -.137E+00 0.449E+01 -.397E+01 0.333E-03 0.523E-03 0.228E-03
-.433E+02 0.233E+02 -.558E+02 0.474E+02 -.235E+02 0.600E+02 -.408E+01 0.239E+00 -.415E+01 -.173E-04 0.734E-03 -.463E-03
0.326E+02 -.247E+02 0.331E+02 -.328E+02 0.294E+02 -.368E+02 0.280E+00 -.470E+01 0.371E+01 0.132E-03 0.166E-03 0.308E-03
0.406E+02 -.272E+02 0.346E+02 -.449E+02 0.278E+02 -.386E+02 0.438E+01 -.596E+00 0.392E+01 0.228E-03 0.217E-03 0.968E-03
-.562E+02 0.223E+01 0.156E+02 0.605E+02 -.361E+01 -.193E+02 -.434E+01 0.137E+01 0.370E+01 -.892E-03 0.134E-03 0.384E-05
-.711E+02 -.898E+01 -.118E+02 0.767E+02 0.918E+01 0.135E+02 -.560E+01 -.197E+00 -.166E+01 -.705E-03 0.685E-04 -.309E-03
0.452E+02 -.285E+02 -.233E+02 -.495E+02 0.300E+02 0.269E+02 0.432E+01 -.156E+01 -.356E+01 0.304E-03 -.119E-03 -.360E-03
0.751E+02 -.190E+01 0.963E+01 -.807E+02 0.152E+01 -.113E+02 0.560E+01 0.383E+00 0.167E+01 0.494E-03 -.183E-03 -.506E-03
-.519E+02 -.368E+02 0.302E+02 0.566E+02 0.404E+02 -.305E+02 -.469E+01 -.361E+01 0.275E+00 -.306E-03 0.145E-03 -.210E-05
0.484E+02 0.327E+02 -.619E+01 -.530E+02 -.363E+02 0.642E+01 0.468E+01 0.362E+01 -.236E+00 -.206E-05 -.286E-03 -.215E-03
0.655E+02 0.178E+02 0.125E+02 -.697E+02 -.200E+02 -.163E+02 0.417E+01 0.217E+01 0.375E+01 0.690E-03 -.459E-04 -.102E-03
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.237E+00 -.156E+01 0.496E-03 -.138E-03 0.559E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.339E+02 0.533E+02 -.404E+01 -.168E+01 -.383E+01 -.417E-03 -.166E-03 -.183E-04
-.710E+02 -.834E+01 -.314E+02 0.768E+02 0.811E+01 0.301E+02 -.576E+01 0.229E+00 0.133E+01 -.667E-03 0.216E-03 0.238E-03
0.116E+02 -.696E+01 0.421E+02 -.109E+02 0.725E+01 -.479E+02 -.752E+00 -.290E+00 0.589E+01 0.103E-02 -.432E-03 0.356E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.281E+01 0.332E+01 0.301E-03 -.266E-03 -.816E-04
-.176E+01 0.146E+02 -.592E+02 0.130E+01 -.144E+02 0.649E+02 0.457E+00 -.225E+00 -.569E+01 0.305E-04 -.601E-04 0.214E-04
-.374E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.320E+01 -.139E-04 -.221E-03 0.137E-05
-.402E+02 -.251E+02 -.959E+01 0.449E+02 0.287E+02 0.968E+01 -.473E+01 -.359E+01 -.880E-01 0.500E-03 0.771E-04 0.325E-03
0.555E+02 0.318E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.486E+01 0.337E+01 0.971E-01 -.970E-04 -.537E-03 -.693E-04
0.413E+02 0.309E+02 0.386E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.243E+01 -.630E-03 0.868E-04 0.489E-03
0.477E+02 0.296E+02 0.112E+02 -.536E+02 -.296E+02 -.121E+02 0.589E+01 0.321E-01 0.827E+00 -.950E-03 0.320E-03 0.434E-03
-.457E+02 -.331E+02 -.477E+02 0.485E+02 0.373E+02 0.505E+02 -.281E+01 -.427E+01 -.279E+01 -.518E-03 0.138E-03 0.281E-03
-.680E+02 -.684E+01 -.522E+02 0.737E+02 0.618E+01 0.538E+02 -.575E+01 0.658E+00 -.155E+01 0.194E-03 0.628E-03 0.511E-03
0.643E+01 -.261E+02 -.576E+02 -.814E+01 0.278E+02 0.628E+02 0.171E+01 -.164E+01 -.518E+01 -.782E-03 0.199E-03 -.501E-03
0.733E+02 0.116E+02 -.879E-01 -.790E+02 -.124E+02 0.122E+01 0.574E+01 0.801E+00 -.113E+01 -.366E-03 0.192E-03 -.254E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.152E+01 -.248E+01 0.515E+01 -.185E-04 0.167E-03 0.162E-04
-.411E+02 -.185E+02 0.138E+02 0.468E+02 0.196E+02 -.148E+02 -.576E+01 -.111E+01 0.982E+00 0.320E-04 0.262E-03 0.550E-05
-.406E+02 0.217E+02 0.636E+02 0.429E+02 -.231E+02 -.688E+02 -.231E+01 0.135E+01 0.526E+01 -.141E-03 0.159E-03 0.288E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.228E-03 0.115E-04 -.285E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.478E-01 0.504E+01 0.300E+01 0.441E-03 0.961E-04 -.480E-04
0.381E+02 0.216E+02 0.614E+02 -.417E+02 -.223E+02 -.660E+02 0.353E+01 0.627E+00 0.463E+01 0.608E-03 -.634E-03 -.188E-03
0.550E-02 -.463E+02 -.372E+02 -.121E+00 0.514E+02 0.402E+02 0.120E+00 -.507E+01 -.295E+01 0.831E-04 -.621E-04 -.917E-04
-.276E+02 -.339E+02 -.468E+02 0.310E+02 0.344E+02 0.516E+02 -.334E+01 -.476E+00 -.478E+01 -.116E-04 0.125E-03 -.926E-04
0.378E+02 -.162E+02 -.448E+02 -.399E+02 0.176E+02 0.501E+02 0.208E+01 -.136E+01 -.535E+01 0.854E-04 -.296E-03 0.239E-03
0.439E+02 -.294E+02 -.180E+02 -.487E+02 0.325E+02 0.184E+02 0.483E+01 -.309E+01 -.430E+00 -.173E-03 -.236E-03 0.489E-03
-.143E+02 0.261E+02 0.248E+02 0.165E+02 -.277E+02 -.299E+02 -.221E+01 0.152E+01 0.507E+01 0.673E-03 -.193E-03 0.402E-03
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.463E+00 0.371E-03 -.376E-03 0.115E-03
0.561E+02 0.236E+01 0.318E+02 -.616E+02 -.421E+01 -.361E+02 0.557E+01 0.185E+01 0.431E+01 -.275E-03 0.354E-03 -.129E-04
0.932E+01 -.180E+02 0.176E+02 -.122E+02 0.198E+02 -.224E+02 0.291E+01 -.182E+01 0.486E+01 0.307E-03 0.211E-03 0.116E-03
-----------------------------------------------------------------------------------------------
0.788E+01 0.496E+01 0.606E+02 -.421E-12 0.164E-11 0.373E-12 -.789E+01 -.498E+01 -.606E+02 -.175E-01 -.169E-01 0.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60510 6.02126 11.88549 -0.009294 -0.022420 0.004903
0.29905 6.72062 12.48565 -0.004964 -0.015549 0.005396
0.38421 7.99564 11.90878 -0.002478 -0.004505 0.000393
12.77518 8.10992 10.87677 -0.009342 -0.002866 -0.004682
1.30627 8.93910 12.34666 -0.004697 0.005757 -0.006997
2.11913 8.52308 13.39462 0.005971 0.010622 0.004708
2.04661 7.20593 0.48353 0.007282 0.003631 0.013752
1.14030 6.25293 0.03438 0.003146 -0.005340 0.008863
2.89771 7.17639 1.70178 -0.005420 0.000587 0.005593
3.01278 9.31987 0.76611 0.004236 0.017676 -0.003638
3.65851 9.07560 3.13423 -0.007921 -0.002050 -0.005496
4.59324 10.09984 3.27523 -0.002634 0.001392 -0.002128
4.67738 10.81374 4.47227 0.004892 0.002480 -0.007739
3.82183 10.48460 5.52141 0.002984 0.018549 0.022110
2.89303 9.44386 5.38935 -0.003469 0.010861 0.008255
2.81219 8.74090 4.20094 -0.006281 -0.001350 -0.012791
4.46581 12.29103 7.04387 0.007454 0.001836 -0.000263
5.85427 12.39507 7.07916 -0.008643 -0.000250 -0.004290
6.43625 0.05230 7.62322 -0.005955 0.007634 0.004316
5.62698 1.05991 8.15174 0.000847 0.008755 0.008653
4.23417 0.96181 8.07406 0.005386 0.011586 0.003065
3.65953 13.31207 7.53489 0.006688 0.000013 -0.006070
7.18255 2.08713 9.85011 0.004725 -0.005318 0.010000
7.30046 3.45724 10.42321 0.001320 -0.007041 -0.001059
6.33900 4.27026 9.81545 0.001971 0.000953 -0.001161
5.65311 3.47259 8.77542 -0.003221 -0.004738 -0.003479
6.13334 5.60038 10.17123 -0.000010 0.012367 0.000669
7.00759 6.08424 11.13716 -0.001075 0.009423 -0.004818
7.98856 5.27861 11.72041 0.003795 -0.001081 0.000159
8.15960 3.93462 11.40754 0.004242 -0.002686 0.003229
8.84115 6.13258 12.57568 0.013075 -0.001432 0.001396
7.19939 7.47752 11.62545 0.001547 0.003343 -0.008106
9.26199 8.59161 12.57491 -0.005272 -0.004872 -0.008901
10.26506 8.49937 0.07852 -0.003801 -0.006992 0.002556
11.25423 9.47339 0.10988 0.003583 0.000676 0.003988
11.22423 10.56355 12.67443 0.018151 0.007354 0.005868
10.18996 10.66697 11.74488 -0.001439 -0.003496 -0.002179
9.21075 9.68041 11.68949 -0.005816 -0.001082 -0.010988
12.58036 11.97316 0.45655 0.004147 -0.006685 -0.001762
0.44923 12.10625 0.83244 0.002881 -0.001213 0.007498
0.76862 12.50714 2.13619 -0.001058 -0.001728 0.003338
13.20925 12.80910 3.02896 -0.000450 -0.001428 -0.001208
11.87526 12.78193 2.59798 0.006489 0.001453 0.010217
11.55611 12.35063 1.32663 -0.000678 0.000565 0.007627
12.55703 12.33441 5.32590 -0.002382 -0.007530 -0.002341
12.61144 13.05048 6.60603 -0.007944 0.000674 -0.000937
0.19463 0.49955 6.50541 -0.007894 0.004143 0.005784
0.67712 0.54958 5.07971 -0.007827 -0.004703 -0.005757
0.61275 1.19224 7.63923 0.006627 0.000653 0.001381
13.31513 0.98988 8.79019 0.004783 0.005505 0.004903
12.15123 0.22545 8.76689 0.014657 0.007345 0.001140
11.78762 12.91143 7.71194 -0.005017 0.011062 0.007456
11.45608 0.33358 10.06267 0.007660 0.008862 0.003817
0.04665 1.51638 10.20616 0.016975 -0.021296 0.004473
11.92378 1.50247 12.22167 -0.006972 -0.000909 0.003495
10.57426 1.51792 12.62098 -0.002297 -0.001078 0.001310
10.20908 1.93232 0.41910 0.001646 -0.000582 -0.001113
11.18013 2.39914 1.30657 0.002685 -0.002768 -0.008418
12.52542 2.36426 0.93067 -0.003965 -0.002919 -0.001092
12.89847 1.92481 13.14591 -0.004472 -0.001479 -0.001021
9.78627 3.39306 3.07137 0.004099 0.001761 -0.014176
8.83562 4.03732 2.27233 -0.005011 0.001543 -0.004834
7.77039 4.72167 2.86519 -0.003636 0.000168 -0.004624
7.64366 4.76711 4.25226 -0.004899 0.003435 0.001152
8.58993 4.10524 5.04824 -0.003043 -0.000580 0.011263
9.64946 3.41831 4.46770 -0.000894 0.002381 -0.001358
5.40886 5.39483 5.42296 -0.003183 -0.001400 -0.004078
5.13501 6.53551 6.37274 -0.007069 0.007604 0.003394
6.24540 7.38812 6.36354 -0.006094 -0.002716 0.002221
7.18832 6.89878 5.33339 -0.004965 -0.002289 0.008003
6.39185 8.46813 7.23195 0.004382 -0.004312 -0.013267
5.32256 8.67842 8.09134 -0.001563 -0.003854 -0.004495
4.16699 7.89543 8.05073 0.004580 -0.001947 -0.006943
4.04185 6.79177 7.20267 -0.006414 -0.000875 0.000017
3.16508 8.52157 8.96200 0.010717 0.004377 -0.001928
5.12581 9.77792 9.06726 -0.002961 0.002102 -0.001812
3.06504 10.81252 10.03997 -0.008945 0.001963 -0.000387
1.70052 10.96858 9.77079 -0.001143 -0.007973 -0.004952
1.03022 12.13606 10.12636 0.002220 -0.013433 -0.008875
1.73335 13.21465 10.66882 0.009114 0.004079 0.003693
3.06362 13.01703 11.05417 0.004678 -0.002168 -0.001800
3.72271 11.82120 10.76713 -0.002545 -0.016868 -0.010910
1.49269 3.66907 10.06506 0.011095 -0.000141 -0.002593
0.09393 3.08983 10.21707 -0.002049 -0.005787 -0.002154
12.56890 3.61498 9.23079 0.009567 -0.001060 0.001193
12.96755 4.32510 8.15086 0.000530 -0.005582 -0.002730
0.90552 4.55141 7.87202 -0.003599 -0.009230 0.006700
1.86153 4.20956 8.76571 0.006584 -0.004396 -0.006009
11.07872 5.88609 7.94682 0.018733 -0.008325 -0.017586
10.87235 7.01269 7.03319 0.007298 -0.002075 -0.012025
11.51591 6.72803 5.81951 -0.005032 -0.003751 -0.000358
12.30093 5.48321 6.00387 0.005328 -0.009926 -0.008316
11.39170 7.55309 4.70500 -0.010002 0.009376 0.002033
10.63509 8.69934 4.92228 -0.002480 0.001893 0.011709
10.11457 9.03119 6.17550 0.003756 -0.001615 0.006625
10.19108 8.19537 7.27673 0.002114 -0.006387 -0.005597
9.33825 10.27813 6.05377 -0.003490 0.004664 0.009163
10.10044 9.68225 3.94487 -0.005996 0.006171 0.015955
8.61813 11.70865 4.17473 -0.012614 0.013359 -0.008113
7.82199 11.59515 3.03115 -0.000093 0.001903 0.006325
7.02543 12.66474 2.62293 0.002174 0.007481 0.011200
7.02971 0.37933 3.33916 0.012574 -0.004887 0.007306
7.87022 0.50538 4.45038 0.000995 -0.001353 -0.003927
8.66591 12.91702 4.88127 -0.009308 0.004206 -0.009104
5.58198 1.73533 1.94739 -0.006135 0.007447 -0.009023
4.39379 2.46302 2.05279 0.002446 0.003204 -0.007331
3.75107 2.87227 0.88757 -0.000071 0.000999 0.004302
4.27520 2.58369 13.10278 -0.003757 -0.000373 0.001519
5.45966 1.85179 13.02223 0.001113 -0.004161 -0.005328
6.13326 1.41728 0.70432 -0.004003 0.005350 -0.001831
12.06368 6.91346 10.96990 0.003732 -0.002945 0.004241
3.39487 8.49616 1.86071 0.000771 0.010022 0.010516
6.18697 2.17206 8.84096 -0.003246 -0.001552 0.003178
8.40296 7.47009 12.37715 -0.011356 -0.011238 -0.013695
13.38877 13.02930 4.42815 -0.004317 -0.009177 -0.003412
12.28175 1.07786 10.90660 -0.001251 0.001489 -0.003110
6.72063 5.64644 4.91304 -0.004436 0.003576 0.004541
3.76791 9.68828 9.50100 -0.009110 -0.000946 -0.000058
12.04501 5.05035 7.34828 -0.009961 0.003548 0.005873
9.31327 10.59204 4.69177 -0.002381 0.001712 -0.000697
3.78311 11.11734 6.74034 0.006004 0.006067 -0.010662
12.18169 4.89846 12.12876 0.006109 -0.010480 0.005172
12.53006 9.01476 10.09139 0.009820 0.014043 -0.000700
3.10065 6.24601 2.46656 -0.006459 -0.001781 0.008940
3.31957 10.49308 0.62468 0.002395 0.003489 0.003189
12.25354 11.50939 12.67162 0.008594 -0.003026 0.008214
7.76607 1.07292 10.19102 -0.005776 -0.003074 0.005928
4.79603 3.84884 7.98758 -0.003900 -0.000865 -0.003432
9.76045 5.77144 13.29268 0.007931 -0.002400 0.003507
6.48451 8.44654 11.41844 0.003305 0.002906 -0.006911
10.93228 2.77591 2.61970 -0.006611 0.006211 0.000180
11.94673 11.30071 5.08711 0.001615 0.005881 -0.001033
1.50686 1.28407 4.57589 0.004475 -0.002359 0.005615
10.34577 13.34415 10.34762 -0.002168 0.002178 -0.011486
2.25319 3.74523 11.03653 0.009927 -0.000003 -0.005357
1.23322 1.03217 10.84277 -0.008683 0.003120 -0.003400
4.70725 4.44851 5.13295 -0.001008 -0.005163 -0.006733
8.18344 7.45765 4.89312 -0.000242 0.002422 0.001624
2.02606 8.12247 9.17513 0.004124 -0.003649 -0.004352
5.93914 10.61625 9.40911 0.000607 0.004153 -0.003196
6.20124 1.45058 3.15042 0.003098 0.001971 -0.001202
10.52910 5.67978 9.02739 0.001143 0.001634 0.002292
13.05138 4.92135 5.22533 -0.000324 -0.005821 -0.004528
8.78151 10.89408 6.95982 0.003978 -0.004573 -0.009895
10.23722 9.70153 2.73639 0.005706 -0.003095 0.010754
1.34568 9.94670 11.93857 0.008239 -0.001584 0.011779
1.04686 5.26561 0.48741 -0.004399 0.000833 0.001361
5.23124 10.37002 2.43624 -0.007617 -0.008306 0.000927
5.38744 11.63303 4.56670 0.006073 0.004829 0.000332
2.21360 9.22528 6.21410 0.008852 0.015410 -0.003440
2.07106 7.95002 4.08661 -0.001497 0.003324 0.002385
6.49869 11.59073 6.73257 0.011433 -0.006055 -0.007319
7.52001 0.10702 7.70992 0.005990 0.003101 0.010935
3.60803 1.74212 8.49948 -0.002659 0.010716 0.012578
2.58192 13.17041 7.52885 -0.002471 0.001854 -0.001847
5.36970 6.21933 9.70256 0.007710 -0.004511 -0.003446
8.93890 3.32720 11.86804 -0.003784 -0.000408 0.000463
10.28812 7.69011 0.80063 -0.004878 0.001647 -0.010716
12.02926 9.42859 0.87322 0.002212 -0.000468 0.007637
10.14557 11.51612 11.06560 0.004621 -0.007103 0.003618
8.40883 9.77094 10.95779 0.001445 -0.008888 -0.010744
1.24721 11.84738 0.13673 0.002939 -0.004545 -0.000727
1.81183 12.54174 2.45297 -0.010260 -0.000595 0.000079
11.07689 13.07565 3.27884 0.001654 0.002494 0.003477
10.51668 12.28085 1.00991 -0.004841 -0.000207 0.000285
1.47737 1.85345 7.60560 0.001758 0.003312 0.008901
10.92451 12.24414 7.74487 -0.000483 -0.004353 -0.005775
9.80682 1.14441 11.94564 -0.003406 -0.005834 -0.004669
9.16115 1.89301 0.71487 -0.003398 0.001309 -0.004095
13.28549 2.68361 1.64542 -0.001103 0.001142 0.005862
0.48636 1.88771 12.89166 -0.009886 -0.006628 0.003222
8.96433 4.07258 1.19401 -0.008260 -0.000077 -0.006251
7.05281 5.25402 2.23865 0.000302 0.001900 0.012729
8.50229 4.15215 6.13621 -0.000161 0.004331 -0.000619
10.39888 2.91493 5.08083 -0.002644 0.003013 -0.007911
7.26676 9.11779 7.23965 -0.001972 0.004179 0.005315
3.14524 6.17600 7.18574 0.001168 -0.002048 -0.007561
1.12383 10.16889 9.31364 0.001507 -0.007972 -0.008941
13.43149 12.15943 9.96698 -0.002774 -0.007071 -0.002974
3.59154 0.34815 11.53722 0.008329 0.000742 0.003700
4.76263 11.70372 11.06038 -0.007775 -0.008607 -0.008879
13.23225 3.38630 11.22734 0.008567 0.000605 -0.000380
11.51231 3.44850 9.43410 -0.007779 -0.005095 0.004992
1.17747 5.02885 6.93032 -0.000291 -0.003618 -0.004429
2.91439 4.42553 8.58723 -0.011043 -0.005376 -0.000717
11.82204 7.30434 3.73467 0.006496 -0.011247 -0.002331
9.74044 8.43899 8.23904 -0.002328 0.007961 0.001004
7.80129 10.65621 2.47888 -0.004970 -0.002350 -0.006142
6.36896 12.55014 1.76175 -0.000493 0.001284 0.004162
7.85399 1.44157 5.00362 0.005241 0.015452 0.012068
9.29739 13.00833 5.76250 0.002272 0.007818 0.001854
4.00858 2.71101 3.04250 -0.010041 0.011688 0.008583
2.83183 3.45469 0.96468 -0.003404 0.006192 0.000237
5.87751 1.57319 12.05465 -0.004801 -0.001016 -0.002804
7.07030 0.86729 0.62823 -0.003578 0.004232 -0.006964
11.28008 6.65973 10.35900 0.016728 -0.000227 0.011430
3.75539 2.90731 12.20319 -0.002904 -0.003822 0.000676
-----------------------------------------------------------------------------------
total drift: -0.025449 -0.039156 0.037016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4897733839 eV
energy without entropy= -1428.5381356020 energy(sigma->0) = -1428.50589412
d Force = 0.3975397E-03[ 0.262E-03, 0.533E-03] d Energy = 0.4024431E-03-0.490E-05
d Force =-0.4912618E+00[-0.491E+00,-0.491E+00] d Ewald =-0.4912620E+00 0.292E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000402 1 .order -0.000398 -0.000533 -0.000262
(g-gl).g = 0.197E-02 g.g = 0.195E-02 gl.gl = 0.213E-02
g(Force) = 0.195E-02 g(Stress)= 0.000E+00 ortho =-0.868E-04
gamma = 0.92791
trial = 0.28494
opt step = 0.56112 (harmonic = 0.56112) maximal distance =0.00142793
next E = -1428.489896 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2662124E-04 (-0.6430895E-02)
number of electron 692.0000037 magnetization
augmentation part 29.5067597 magnetization
free energy = -0.142848980559E+04 energy without entropy= -0.142853822199E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1057285E-03 (-0.1332727E-03)
number of electron 692.0000037 magnetization
augmentation part 29.5064015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
1.0300
free energy = -0.142848991132E+04 energy without entropy= -0.142853839706E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5165683E-05 (-0.3569846E-05)
number of electron 692.0000037 magnetization
augmentation part 29.5064015 magnetization
free energy = -0.142848990615E+04 energy without entropy= -0.142853839366E+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 -57.1237 2 -55.2143 3 -55.2329 4 -57.1489 5 -55.0735
6 -55.2798 7 -55.2982 8 -55.1818 9 -57.2226 10 -57.2390
11 -55.3435 12 -54.4249 13 -54.3047 14 -55.8585 15 -54.3615
16 -54.4744 17 -55.6715 18 -54.2473 19 -54.3482 20 -55.3972
21 -54.3986 22 -54.2365 23 -57.4084 24 -55.5188 25 -55.5165
26 -57.4549 27 -55.4185 28 -55.5247 29 -55.4881 30 -55.3359
31 -57.3805 32 -57.4335 33 -55.3054 34 -54.1088 35 -54.0567
36 -55.4147 37 -53.8626 38 -54.1263 39 -55.5605 40 -54.1271
41 -54.2974 42 -55.2467 43 -54.2549 44 -54.1117 45 -57.2946
46 -55.3229 47 -55.4039 48 -57.2912 49 -55.2708 50 -55.4765
51 -55.2458 52 -55.1908 53 -56.9345 54 -57.4819 55 -55.3638
56 -54.1935 57 -54.2812 58 -55.6904 59 -54.1673 60 -54.2637
61 -55.9705 62 -54.3717 63 -54.5524 64 -55.3988 65 -54.6564
66 -54.5004 67 -57.2080 68 -55.3823 69 -55.3823 70 -57.2713
71 -55.2216 72 -55.3262 73 -55.3727 74 -55.3037 75 -57.3146
76 -57.1605 77 -55.3002 78 -54.1584 79 -54.2099 80 -55.7363
81 -54.1239 82 -54.1801 83 -56.4344 84 -55.0065 85 -55.0000
86 -56.0167 87 -55.1674 88 -54.6058 89 -57.8547 90 -55.5841
91 -55.5881 92 -57.6938 93 -55.3963 94 -55.4253 95 -55.4061
96 -55.3862 97 -57.3308 98 -57.2793 99 -55.4314 100 -54.5299
101 -54.4209 102 -55.8491 103 -54.3009 104 -54.5078 105 -55.4493
106 -53.7784 107 -53.8416 108 -53.6410 109 -53.9715 110 -54.0366
111 -70.2515 112 -70.5971 113 -70.8927 114 -70.8507 115 -70.6744
116 -70.5495 117 -70.5827 118 -70.6790 119 -71.1651 120 -70.7859
121 -77.2451 122 -75.8151 123 -75.7927 124 -75.9229 125 -75.9760
126 -76.8411 127 -76.0790 128 -76.1752 129 -76.1209 130 -76.1356
131 -77.2854 132 -76.0734 133 -75.9258 134 -75.5184 135 -75.7404
136 -77.1720 137 -75.8382 138 -76.0044 139 -76.0006 140 -75.8671
141 -77.1245 142 -76.6832 143 -76.4188 144 -76.0476 145 -75.9724
146 -37.9359 147 -38.0891 148 -37.6051 149 -37.6180 150 -37.7393
151 -37.7491 152 -37.4649 153 -37.4942 154 -37.7329 155 -37.6355
156 -38.3899 157 -38.1965 158 -37.2662 159 -37.3941 160 -36.9358
161 -37.2577 162 -37.3154 163 -37.4017 164 -37.5582 165 -37.4228
166 -38.2693 167 -38.1038 168 -37.2323 169 -37.7026 170 -37.3927
171 -37.4165 172 -37.6026 173 -37.7056 174 -38.0156 175 -37.8489
176 -38.1598 177 -38.2488 178 -37.2539 179 -37.6639 180 -37.3594
181 -37.1873 182 -37.8479 183 -38.0932 184 -38.1705 185 -37.7265
186 -38.3169 187 -38.3511 188 -37.6920 189 -37.7385 190 -37.5898
191 -37.8038 192 -36.8764 193 -37.0345 194 -37.3292 195 -37.5684
196 -39.8316 197 -36.8018
E-fermi : -0.3755 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9730 2.00000
2 -22.6449 2.00000
3 -22.6253 2.00000
4 -22.6048 2.00000
5 -22.5900 2.00000
6 -22.5599 2.00000
7 -22.5509 2.00000
8 -22.5176 2.00000
9 -22.4416 2.00000
10 -22.4205 2.00000
11 -22.3787 2.00000
12 -22.3731 2.00000
13 -22.3315 2.00000
14 -22.2541 2.00000
15 -22.2010 2.00000
16 -22.0844 2.00000
17 -22.0629 2.00000
18 -21.9571 2.00000
19 -21.9101 2.00000
20 -21.8716 2.00000
21 -21.8648 2.00000
22 -21.8455 2.00000
23 -21.7806 2.00000
24 -21.7155 2.00000
25 -21.4755 2.00000
26 -20.2622 2.00000
27 -19.9214 2.00000
28 -19.8662 2.00000
29 -19.8574 2.00000
30 -19.7474 2.00000
31 -19.7089 2.00000
32 -19.7026 2.00000
33 -19.6704 2.00000
34 -19.6261 2.00000
35 -19.3575 2.00000
36 -18.1506 2.00000
37 -18.0766 2.00000
38 -17.9468 2.00000
39 -17.9079 2.00000
40 -17.7285 2.00000
41 -17.2677 2.00000
42 -17.1098 2.00000
43 -17.0924 2.00000
44 -16.9576 2.00000
45 -16.8805 2.00000
46 -16.8215 2.00000
47 -16.7434 2.00000
48 -16.6667 2.00000
49 -16.5680 2.00000
50 -16.3888 2.00000
51 -16.0027 2.00000
52 -15.9316 2.00000
53 -15.8379 2.00000
54 -15.7294 2.00000
55 -15.5999 2.00000
56 -15.3411 2.00000
57 -15.2654 2.00000
58 -15.2229 2.00000
59 -15.0439 2.00000
60 -14.9817 2.00000
61 -14.9649 2.00000
62 -14.7618 2.00000
63 -14.7325 2.00000
64 -14.7001 2.00000
65 -14.3991 2.00000
66 -14.3234 2.00000
67 -14.2678 2.00000
68 -14.1993 2.00000
69 -14.1755 2.00000
70 -14.1521 2.00000
71 -14.0633 2.00000
72 -14.0054 2.00000
73 -13.9620 2.00000
74 -13.9485 2.00000
75 -13.9029 2.00000
76 -13.8430 2.00000
77 -13.6936 2.00000
78 -13.6301 2.00000
79 -13.4718 2.00000
80 -13.3638 2.00000
81 -13.0199 2.00000
82 -12.8985 2.00000
83 -12.8739 2.00000
84 -12.7525 2.00000
85 -12.6391 2.00000
86 -12.5360 2.00000
87 -12.5231 2.00000
88 -12.4812 2.00000
89 -12.4268 2.00000
90 -12.2653 2.00000
91 -12.1558 2.00000
92 -11.9879 2.00000
93 -11.9336 2.00000
94 -11.7131 2.00000
95 -11.6764 2.00000
96 -11.5962 2.00000
97 -11.4456 2.00000
98 -11.4289 2.00000
99 -11.3028 2.00000
100 -11.1795 2.00000
101 -11.1437 2.00000
102 -11.0498 2.00000
103 -11.0217 2.00000
104 -10.9717 2.00000
105 -10.9505 2.00000
106 -10.8741 2.00000
107 -10.8101 2.00000
108 -10.6658 2.00000
109 -10.6248 2.00000
110 -10.5503 2.00000
111 -10.5289 2.00000
112 -10.5034 2.00000
113 -10.3992 2.00000
114 -10.3548 2.00000
115 -10.3129 2.00000
116 -10.2499 2.00000
117 -10.2445 2.00000
118 -10.1768 2.00000
119 -10.1633 2.00000
120 -10.0803 2.00000
121 -10.0362 2.00000
122 -9.9827 2.00000
123 -9.8981 2.00000
124 -9.7783 2.00000
125 -9.6895 2.00000
126 -9.5530 2.00000
127 -9.4508 2.00000
128 -9.3964 2.00000
129 -9.3092 2.00000
130 -9.1968 2.00000
131 -9.1533 2.00000
132 -9.0957 2.00000
133 -9.0786 2.00000
134 -9.0212 2.00000
135 -8.9255 2.00000
136 -8.8386 2.00000
137 -8.7932 2.00000
138 -8.7787 2.00000
139 -8.7621 2.00000
140 -8.6843 2.00000
141 -8.6719 2.00000
142 -8.4447 2.00000
143 -8.3799 2.00000
144 -8.3274 2.00000
145 -8.2606 2.00000
146 -8.1221 2.00000
147 -8.0841 2.00000
148 -8.0555 2.00000
149 -7.9945 2.00000
150 -7.8808 2.00000
151 -7.8409 2.00000
152 -7.8196 2.00000
153 -7.7730 2.00000
154 -7.7586 2.00000
155 -7.6866 2.00000
156 -7.6452 2.00000
157 -7.5996 2.00000
158 -7.5501 2.00000
159 -7.5068 2.00000
160 -7.4002 2.00000
161 -7.3694 2.00000
162 -7.3213 2.00000
163 -7.2778 2.00000
164 -7.1926 2.00000
165 -7.1741 2.00000
166 -7.1378 2.00000
167 -7.1172 2.00000
168 -7.1002 2.00000
169 -7.0946 2.00000
170 -7.0807 2.00000
171 -7.0301 2.00000
172 -7.0080 2.00000
173 -6.9979 2.00000
174 -6.9778 2.00000
175 -6.9400 2.00000
176 -6.9124 2.00000
177 -6.8868 2.00000
178 -6.8655 2.00000
179 -6.8296 2.00000
180 -6.7986 2.00000
181 -6.7883 2.00000
182 -6.7714 2.00000
183 -6.7233 2.00000
184 -6.7169 2.00000
185 -6.6674 2.00000
186 -6.6633 2.00000
187 -6.6385 2.00000
188 -6.6166 2.00000
189 -6.5668 2.00000
190 -6.5485 2.00000
191 -6.5010 2.00000
192 -6.4553 2.00000
193 -6.4340 2.00000
194 -6.4196 2.00000
195 -6.3747 2.00000
196 -6.3569 2.00000
197 -6.3525 2.00000
198 -6.3324 2.00000
199 -6.3139 2.00000
200 -6.2680 2.00000
201 -6.2478 2.00000
202 -6.2033 2.00000
203 -6.1711 2.00000
204 -6.1577 2.00000
205 -6.1226 2.00000
206 -6.1023 2.00000
207 -6.0847 2.00000
208 -6.0727 2.00000
209 -6.0273 2.00000
210 -6.0007 2.00000
211 -5.9805 2.00000
212 -5.9713 2.00000
213 -5.9261 2.00000
214 -5.9197 2.00000
215 -5.8923 2.00000
216 -5.8843 2.00000
217 -5.8684 2.00000
218 -5.8446 2.00000
219 -5.8269 2.00000
220 -5.8016 2.00000
221 -5.7752 2.00000
222 -5.7472 2.00000
223 -5.7294 2.00000
224 -5.6871 2.00000
225 -5.6691 2.00000
226 -5.6585 2.00000
227 -5.6148 2.00000
228 -5.5916 2.00000
229 -5.5516 2.00000
230 -5.5269 2.00000
231 -5.5068 2.00000
232 -5.4945 2.00000
233 -5.4938 2.00000
234 -5.4367 2.00000
235 -5.4263 2.00000
236 -5.3767 2.00000
237 -5.3543 2.00000
238 -5.3324 2.00000
239 -5.3018 2.00000
240 -5.2820 2.00000
241 -5.2595 2.00000
242 -5.2300 2.00000
243 -5.2163 2.00000
244 -5.1849 2.00000
245 -5.1657 2.00000
246 -5.1539 2.00000
247 -5.0942 2.00000
248 -5.0799 2.00000
249 -5.0688 2.00000
250 -5.0553 2.00000
251 -5.0317 2.00000
252 -4.9865 2.00000
253 -4.9550 2.00000
254 -4.9405 2.00000
255 -4.9121 2.00000
256 -4.8927 2.00000
257 -4.8288 2.00000
258 -4.8186 2.00000
259 -4.7924 2.00000
260 -4.7595 2.00000
261 -4.7469 2.00000
262 -4.7098 2.00000
263 -4.6687 2.00000
264 -4.6174 2.00000
265 -4.6041 2.00000
266 -4.5365 2.00000
267 -4.4633 2.00000
268 -4.3734 2.00000
269 -4.3244 2.00000
270 -4.2910 2.00000
271 -4.2668 2.00000
272 -4.1243 2.00000
273 -4.1192 2.00000
274 -4.0871 2.00000
275 -4.0583 2.00000
276 -3.9696 2.00000
277 -3.9660 2.00000
278 -3.8427 2.00000
279 -3.7881 2.00000
280 -3.6851 2.00000
281 -3.5782 2.00000
282 -3.5373 2.00000
283 -3.4309 2.00000
284 -3.4165 2.00000
285 -3.4006 2.00000
286 -3.3857 2.00000
287 -3.2523 2.00000
288 -3.1112 2.00000
289 -3.0402 2.00000
290 -2.9645 2.00000
291 -2.9134 2.00000
292 -2.8829 2.00000
293 -2.8470 2.00000
294 -2.8453 2.00000
295 -2.8269 2.00000
296 -2.7889 2.00000
297 -2.7597 2.00000
298 -2.7304 2.00000
299 -2.7191 2.00000
300 -2.6575 2.00000
301 -2.6113 2.00000
302 -2.6040 2.00000
303 -2.5774 2.00000
304 -2.5369 2.00000
305 -2.4914 2.00000
306 -2.4704 2.00000
307 -2.4517 2.00000
308 -2.3692 2.00000
309 -2.3551 2.00000
310 -2.3485 2.00000
311 -2.3315 2.00000
312 -2.2983 2.00000
313 -2.2753 2.00000
314 -2.2674 2.00000
315 -2.2106 2.00000
316 -2.1961 2.00000
317 -2.1664 2.00000
318 -2.0535 2.00000
319 -1.9680 2.00000
320 -1.9163 2.00000
321 -1.8754 2.00000
322 -1.8408 2.00000
323 -1.8291 2.00000
324 -1.7946 2.00000
325 -1.7828 2.00000
326 -1.7693 2.00000
327 -1.7526 2.00000
328 -1.7209 2.00000
329 -1.6619 2.00000
330 -1.6243 2.00000
331 -1.6179 2.00000
332 -1.5379 2.00000
333 -1.5263 2.00000
334 -1.4818 2.00000
335 -1.4766 2.00000
336 -1.4450 2.00000
337 -1.4290 2.00000
338 -1.3896 2.00000
339 -1.3754 2.00000
340 -1.2952 2.00000
341 -1.1864 2.00000
342 -0.8778 2.00220
343 -0.7030 2.04268
344 -0.6293 2.07035
345 -0.5328 1.97302
346 -0.5133 1.91175
347 0.5055 -0.00000
348 0.6175 -0.00000
349 0.8129 -0.00000
350 0.8731 -0.00000
351 1.0464 -0.00000
352 1.1775 -0.00000
353 1.6280 -0.00000
354 1.6434 -0.00000
355 1.7934 -0.00000
356 1.8168 -0.00000
357 1.8663 -0.00000
358 1.9381 -0.00000
359 1.9531 -0.00000
360 2.1394 -0.00000
361 2.2037 -0.00000
362 2.7032 -0.00000
363 2.9430 -0.00000
364 3.0365 -0.00000
365 3.0490 -0.00000
366 3.0998 -0.00000
367 3.1923 -0.00000
368 3.2132 -0.00000
369 3.2496 -0.00000
370 3.3308 -0.00000
371 3.3454 -0.00000
372 3.3814 -0.00000
373 3.4095 -0.00000
374 3.4987 -0.00000
375 3.5708 -0.00000
376 3.5746 -0.00000
377 3.6131 -0.00000
378 3.6344 -0.00000
379 3.7138 -0.00000
380 3.8031 -0.00000
381 3.8390 -0.00000
382 4.0166 -0.00000
383 4.1002 -0.00000
384 4.1995 -0.00000
385 4.4279 -0.00000
386 4.5917 -0.00000
387 4.6229 -0.00000
388 4.6548 -0.00000
389 4.6766 -0.00000
390 4.6944 -0.00000
391 4.7494 -0.00000
392 4.7820 -0.00000
393 4.8225 -0.00000
394 4.8472 -0.00000
395 4.8934 -0.00000
396 4.9654 0.00000
397 4.9826 0.00000
398 5.0119 0.00000
399 5.0322 0.00000
400 5.0573 0.00000
401 5.0735 0.00000
402 5.1214 0.00000
403 5.1306 0.00000
404 5.1622 0.00000
405 5.2477 0.00000
406 5.2760 0.00000
407 5.4032 0.00000
408 5.4509 0.00000
409 5.4995 0.00000
410 5.5629 0.00000
411 5.6376 0.00000
412 5.7002 0.00000
413 5.7376 0.00000
414 5.8312 0.00000
415 5.9065 0.00000
416 5.9791 0.00000
417 6.0178 0.00000
418 6.1147 0.00000
419 6.1835 0.00000
420 6.2063 0.00000
421 6.2498 0.00000
422 6.3071 0.00000
423 6.3566 0.00000
424 6.3918 0.00000
425 6.4019 0.00000
426 6.4629 0.00000
427 6.5462 0.00000
428 6.5945 0.00000
429 6.6286 0.00000
430 6.7038 0.00000
431 6.7311 0.00000
432 6.7468 0.00000
433 6.7634 0.00000
434 6.8128 0.00000
435 6.8233 0.00000
436 6.8800 0.00000
437 6.9161 0.00000
438 6.9477 0.00000
439 6.9690 0.00000
440 7.0212 0.00000
441 7.0337 0.00000
442 7.0623 0.00000
443 7.1097 0.00000
444 7.1634 0.00000
445 7.1724 0.00000
446 7.2054 0.00000
447 7.2271 0.00000
448 7.2557 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
10.142 13.486 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.486 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.398 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.609 0.013 -0.004
0.007 0.009 -0.008 8.398 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.031 -0.314 -0.105 -0.003 -0.070
-4.358 2.233 0.286 0.052 0.241 0.067 0.003 0.046
-0.452 0.286 1.887 -0.199 0.247 0.204 -0.039 0.035
-0.031 0.052 -0.199 1.398 0.208 -0.039 0.119 0.027
-0.314 0.241 0.247 0.208 1.527 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3816.39101 75.03135 -2990.15132 -210.97257 2269.61458 1117.57708
Hartree 5993.60553 9647.06484 6508.59781 -327.82053 1153.45434 206.91565
E(xc) -2772.50960 -2774.39954 -2772.15235 0.97079 5.86428 4.88214
Local -10811.95243-18449.25500-12211.41761 565.06160 -3350.81897 -1245.03934
n-local -1259.96848 -1258.75133 -1257.81833 -8.03083 0.11437 -5.21833
augment 137.06307 139.36908 140.80951 -0.36264 2.28684 0.25653
Kinetic 11610.00698 11704.80468 11661.89135 -17.58274 -83.52462 -74.79488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8468654 -15.8368319 -19.9418615 1.2630863 -3.0091896 4.5788561
in kB -13.0086113 -10.3802382 -13.0708764 0.8278889 -1.9723708 3.0012074
external PRESSURE = -12.1532419 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.490E+02 -.134E+02 -.765E+02 0.526E+02 0.146E+02 0.788E+02 -.355E+01 -.115E+01 -.227E+01 -.324E-02 -.456E-04 -.194E-02
-.557E+02 0.706E+02 -.960E+02 0.562E+02 -.712E+02 0.966E+02 -.527E+00 0.640E+00 -.579E+00 -.132E-02 -.200E-02 -.118E-02
-.513E+02 -.253E+02 -.190E+02 0.519E+02 0.263E+02 0.188E+02 -.619E+00 -.106E+01 0.198E+00 -.341E-02 0.154E-02 -.378E-02
-.292E+02 -.343E+01 -.410E+01 0.328E+02 0.428E+01 0.675E+01 -.357E+01 -.856E+00 -.265E+01 -.206E-02 0.218E-03 -.326E-03
-.541E+02 -.758E+02 -.539E+01 0.543E+02 0.793E+02 0.373E+01 -.170E+00 -.340E+01 0.166E+01 0.348E-03 0.201E-02 -.433E-03
-.592E+02 -.783E+01 0.182E+01 0.587E+02 0.832E+01 -.296E+01 0.534E+00 -.472E+00 0.114E+01 0.440E-03 0.138E-02 -.193E-02
-.399E+02 0.109E+03 -.438E+02 0.394E+02 -.110E+03 0.435E+02 0.460E+00 0.108E+01 0.290E+00 0.267E-02 -.117E-02 0.798E-03
-.356E+02 0.149E+03 -.124E+03 0.354E+02 -.152E+03 0.126E+03 0.256E+00 0.294E+01 -.118E+01 -.715E-03 -.239E-02 -.167E-02
-.912E+01 0.693E+02 0.269E+02 0.659E+01 -.701E+02 -.304E+02 0.252E+01 0.806E+00 0.348E+01 0.603E-03 -.321E-02 -.342E-02
-.442E+02 0.231E+02 0.217E+02 0.414E+02 -.251E+02 -.245E+02 0.288E+01 0.196E+01 0.287E+01 0.110E-02 0.939E-03 -.423E-03
-.331E+02 0.230E+02 0.876E+01 0.344E+02 -.205E+02 -.323E+01 -.132E+01 -.253E+01 -.553E+01 0.870E-03 -.979E-03 0.273E-04
-.969E+02 -.434E+02 0.117E+03 0.985E+02 0.441E+02 -.118E+03 -.153E+01 -.687E+00 0.128E+01 0.260E-02 0.672E-03 -.199E-02
-.608E+02 -.901E+02 0.921E+02 0.627E+02 0.915E+02 -.927E+02 -.194E+01 -.145E+01 0.605E+00 0.171E-02 0.139E-02 0.120E-02
0.362E+02 -.375E+01 0.101E+03 -.363E+02 0.503E+00 -.107E+03 0.108E+00 0.326E+01 0.673E+01 0.183E-02 -.790E-04 0.139E-02
0.147E+03 0.603E+02 -.522E+01 -.148E+03 -.609E+02 0.628E+01 0.135E+01 0.622E+00 -.106E+01 0.174E-02 -.114E-02 0.726E-03
0.129E+03 0.995E+02 0.487E+01 -.130E+03 -.100E+03 -.487E+01 0.146E+01 0.901E+00 -.202E-01 0.138E-02 -.168E-02 -.977E-03
-.132E+02 -.720E+02 0.715E+02 0.169E+02 0.785E+02 -.697E+02 -.362E+01 -.654E+01 -.172E+01 0.258E-04 -.643E-03 0.118E-02
-.103E+03 0.943E+01 0.628E+02 0.105E+03 -.110E+02 -.630E+02 -.196E+01 0.161E+01 0.271E+00 0.111E-02 -.151E-02 -.929E-04
-.140E+03 -.172E+02 0.232E+02 0.142E+03 0.167E+02 -.235E+02 -.224E+01 0.419E+00 0.327E+00 0.352E-03 0.124E-02 -.157E-02
-.264E+02 -.276E+01 0.363E+02 0.239E+02 -.259E+01 -.395E+02 0.252E+01 0.535E+01 0.315E+01 0.638E-03 0.138E-03 -.235E-02
0.620E+02 -.838E+02 0.127E+02 -.634E+02 0.847E+02 -.120E+02 0.143E+01 -.813E+00 -.728E+00 0.132E-02 0.642E-03 -.133E-02
0.914E+02 -.600E+02 0.641E+02 -.934E+02 0.600E+02 -.642E+02 0.200E+01 -.508E-01 0.525E-01 -.152E-03 -.145E-02 0.231E-03
-.337E+02 -.166E+02 -.254E+02 0.346E+02 0.201E+02 0.278E+02 -.912E+00 -.354E+01 -.232E+01 0.186E-02 -.584E-04 -.150E-02
-.428E+02 0.293E+02 -.464E+02 0.437E+02 -.292E+02 0.473E+02 -.956E+00 -.506E-01 -.919E+00 0.136E-02 -.181E-02 0.176E-03
0.351E+02 -.466E+02 -.108E+02 -.355E+02 0.477E+02 0.112E+02 0.470E+00 -.110E+01 -.346E+00 -.182E-02 -.205E-03 -.111E-02
-.294E+02 -.304E+02 -.227E+02 0.310E+02 0.333E+02 0.257E+02 -.156E+01 -.296E+01 -.298E+01 0.483E-03 0.405E-03 -.137E-02
0.106E+03 -.643E+02 -.291E+01 -.109E+03 0.661E+02 0.164E+01 0.232E+01 -.179E+01 0.128E+01 -.398E-03 -.637E-03 0.145E-02
0.985E+02 -.195E+02 -.289E+02 -.994E+02 0.195E+02 0.281E+02 0.892E+00 0.138E-01 0.760E+00 -.785E-03 0.795E-03 0.135E-02
0.290E+02 0.526E+02 -.660E+02 -.286E+02 -.539E+02 0.659E+02 -.387E+00 0.125E+01 0.131E+00 0.412E-03 0.197E-03 0.114E-02
-.469E+02 0.831E+02 -.774E+02 0.494E+02 -.853E+02 0.791E+02 -.248E+01 0.215E+01 -.169E+01 0.320E-03 0.103E-05 -.372E-03
0.830E+02 0.259E+02 -.411E+02 -.850E+02 -.288E+02 0.386E+02 0.204E+01 0.298E+01 0.249E+01 -.267E-04 0.176E-02 0.115E-02
0.645E+02 0.182E+02 -.501E+02 -.657E+02 -.220E+02 0.483E+02 0.125E+01 0.373E+01 0.174E+01 0.875E-04 0.112E-02 0.253E-02
0.790E+02 -.552E+02 -.595E+02 -.748E+02 0.607E+02 0.604E+02 -.417E+01 -.549E+01 -.886E+00 -.367E-03 0.146E-02 0.185E-02
0.266E+02 0.604E+02 -.142E+03 -.262E+02 -.618E+02 0.145E+03 -.410E+00 0.133E+01 -.251E+01 -.239E-03 0.122E-02 0.803E-03
-.401E+02 0.552E+02 -.126E+03 0.411E+02 -.556E+02 0.127E+03 -.105E+01 0.468E+00 -.146E+01 0.121E-02 0.730E-03 0.787E-03
0.707E+02 0.127E+02 -.348E+01 -.761E+02 -.174E+02 0.322E+01 0.539E+01 0.469E+01 0.253E+00 0.834E-03 0.103E-02 0.259E-03
0.117E+03 -.857E+02 0.768E+02 -.117E+03 0.883E+02 -.790E+02 0.627E+00 -.262E+01 0.217E+01 -.118E-02 0.188E-02 0.146E-03
0.135E+03 -.799E+02 0.649E+02 -.136E+03 0.809E+02 -.670E+02 0.105E+01 -.958E+00 0.205E+01 -.180E-02 0.271E-02 0.148E-02
-.423E+02 -.750E+01 -.550E+02 0.440E+02 0.972E+01 0.614E+02 -.169E+01 -.222E+01 -.639E+01 -.150E-02 0.107E-02 -.856E-03
-.163E+03 0.375E+01 0.242E+01 0.165E+03 -.439E+01 -.357E+01 -.203E+01 0.644E+00 0.116E+01 -.836E-03 0.147E-02 -.121E-02
-.189E+03 -.174E+02 -.244E+02 0.191E+03 0.170E+02 0.246E+02 -.218E+01 0.384E+00 -.114E+00 -.907E-03 0.156E-02 -.406E-03
-.771E+02 -.292E+02 0.195E+02 0.764E+02 0.282E+02 -.260E+02 0.694E+00 0.101E+01 0.650E+01 -.963E-03 0.429E-03 -.734E-03
0.797E+02 -.499E+02 -.398E+02 -.811E+02 0.504E+02 0.405E+02 0.141E+01 -.493E+00 -.644E+00 -.652E-03 0.516E-03 0.282E-04
0.129E+03 -.908E+01 -.149E+02 -.131E+03 0.932E+01 0.146E+02 0.213E+01 -.245E+00 0.312E+00 -.821E-03 0.355E-03 -.144E-02
-.297E+02 -.870E+01 -.350E+02 0.294E+02 0.107E+02 0.389E+02 0.249E+00 -.200E+01 -.387E+01 -.117E-02 -.782E-03 -.121E-02
0.484E+02 0.297E+02 0.830E+01 -.492E+02 -.300E+02 -.730E+01 0.831E+00 0.296E+00 -.987E+00 -.143E-02 -.156E-02 0.836E-03
-.516E+02 -.614E+02 0.585E+02 0.522E+02 0.623E+02 -.580E+02 -.623E+00 -.977E+00 -.475E+00 0.162E-03 -.123E-02 -.218E-02
-.400E+02 -.483E+02 0.123E+02 0.392E+02 0.490E+02 -.821E+01 0.750E+00 -.697E+00 -.410E+01 -.795E-03 0.990E-03 0.663E-03
-.101E+03 -.793E+02 0.988E+02 0.104E+03 0.812E+02 -.989E+02 -.242E+01 -.185E+01 0.125E+00 -.153E-02 0.274E-03 0.983E-03
-.193E+02 -.185E+02 0.922E+02 0.201E+02 0.184E+02 -.928E+02 -.770E+00 0.651E-01 0.608E+00 -.188E-02 0.484E-03 -.125E-02
0.114E+03 0.445E+02 0.796E+02 -.115E+03 -.451E+02 -.800E+02 0.909E+00 0.694E+00 0.328E+00 -.124E-02 -.301E-03 0.177E-02
0.138E+03 0.830E+02 0.267E+02 -.140E+03 -.853E+02 -.264E+02 0.257E+01 0.226E+01 -.265E+00 -.234E-03 -.215E-02 -.183E-02
0.737E+02 0.293E+02 0.632E+02 -.725E+02 -.304E+02 -.668E+02 -.121E+01 0.116E+01 0.361E+01 0.579E-04 -.195E-02 -.348E-03
-.183E+02 -.442E+02 0.131E+02 0.173E+02 0.476E+02 -.176E+02 0.100E+01 -.343E+01 0.450E+01 -.105E-02 0.252E-03 0.879E-03
0.373E+02 -.158E+02 -.692E+02 -.390E+02 0.176E+02 0.750E+02 0.169E+01 -.175E+01 -.572E+01 -.301E-03 0.898E-03 0.241E-03
0.160E+03 0.214E+02 0.443E+01 -.163E+03 -.221E+02 -.595E+01 0.243E+01 0.732E+00 0.151E+01 0.115E-02 0.107E-03 -.388E-03
0.157E+03 0.152E+02 -.283E+02 -.158E+03 -.158E+02 0.280E+02 0.153E+01 0.609E+00 0.243E+00 0.684E-04 -.736E-03 0.228E-02
-.155E+02 -.387E+02 -.260E+02 0.173E+02 0.369E+02 0.187E+02 -.174E+01 0.179E+01 0.727E+01 0.137E-03 -.117E-02 0.118E-02
-.151E+03 -.868E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.171E+01 -.715E+00 -.865E+00 0.590E-03 0.265E-03 0.174E-02
-.144E+03 -.392E+02 -.993E+02 0.147E+03 0.389E+02 0.997E+02 -.228E+01 0.276E+00 -.346E+00 0.127E-02 0.728E-03 -.409E-03
0.227E+01 -.260E+02 -.159E+02 -.826E+01 0.295E+02 0.183E+02 0.599E+01 -.346E+01 -.245E+01 0.399E-03 -.170E-02 -.439E-03
0.370E+02 -.375E+02 0.104E+03 -.375E+02 0.380E+02 -.106E+03 0.472E+00 -.540E+00 0.261E+01 0.194E-02 -.218E-02 -.454E-03
0.971E+02 -.625E+02 0.127E+03 -.980E+02 0.634E+02 -.128E+03 0.884E+00 -.929E+00 0.110E+01 -.111E-02 -.173E-02 0.103E-02
0.312E+02 0.402E+02 0.480E+02 -.275E+02 -.441E+02 -.510E+02 -.363E+01 0.388E+01 0.305E+01 0.285E-03 -.312E-02 -.131E-03
-.168E+02 0.500E+02 -.114E+03 0.168E+02 -.497E+02 0.115E+03 0.323E-01 -.210E+00 -.911E+00 -.115E-02 -.153E-02 0.116E-03
-.758E+02 0.536E+02 -.947E+02 0.768E+02 -.543E+02 0.958E+02 -.977E+00 0.791E+00 -.114E+01 0.608E-03 -.242E-02 0.116E-02
0.550E+02 -.165E+01 0.406E+02 -.566E+02 0.436E+01 -.378E+02 0.165E+01 -.269E+01 -.282E+01 0.242E-02 -.326E-02 -.169E-02
0.825E+02 0.511E+02 0.433E+02 -.836E+02 -.516E+02 -.429E+02 0.109E+01 0.570E+00 -.399E+00 0.103E-02 -.110E-02 0.807E-03
-.304E+02 -.226E+02 0.200E+02 0.306E+02 0.236E+02 -.194E+02 -.162E+00 -.961E+00 -.674E+00 0.152E-02 -.185E-02 -.736E-03
0.394E+02 -.964E+01 0.205E+02 -.418E+02 0.114E+02 -.174E+02 0.243E+01 -.175E+01 -.308E+01 0.120E-02 -.128E-02 -.954E-03
-.116E+03 -.442E+02 -.430E+01 0.119E+03 0.463E+02 0.423E+01 -.266E+01 -.212E+01 0.653E-01 0.879E-03 -.105E-03 0.185E-02
-.795E+02 0.188E+02 -.183E+02 0.806E+02 -.185E+02 0.180E+02 -.107E+01 -.262E+00 0.349E+00 0.218E-02 -.654E-03 0.933E-03
0.583E+02 0.920E+02 0.365E+00 -.589E+02 -.928E+02 -.110E+01 0.572E+00 0.760E+00 0.735E+00 0.630E-03 -.831E-04 0.222E-02
0.139E+03 0.961E+02 0.387E+02 -.141E+03 -.978E+02 -.389E+02 0.239E+01 0.176E+01 0.197E+00 0.192E-02 -.224E-02 -.371E-03
-.726E+01 0.750E+02 0.326E+01 0.972E+01 -.772E+02 -.595E+01 -.245E+01 0.225E+01 0.269E+01 0.445E-03 -.549E-03 0.710E-03
-.524E+02 0.448E+02 -.422E+02 0.535E+02 -.477E+02 0.393E+02 -.119E+01 0.289E+01 0.293E+01 0.695E-04 0.104E-02 0.279E-02
-.192E+02 0.943E+00 -.745E+02 0.162E+02 0.438E+01 0.766E+02 0.297E+01 -.533E+01 -.211E+01 0.851E-03 0.135E-02 0.239E-02
0.766E+02 0.651E+02 0.533E+02 -.784E+02 -.667E+02 -.548E+02 0.177E+01 0.162E+01 0.148E+01 -.860E-03 0.144E-02 0.304E-02
0.715E+02 0.624E+02 0.146E+02 -.736E+02 -.633E+02 -.150E+02 0.210E+01 0.808E+00 0.330E+00 -.140E-02 0.170E-03 0.172E-02
-.751E+02 0.334E+02 -.643E+02 0.784E+02 -.400E+02 0.630E+02 -.326E+01 0.659E+01 0.134E+01 -.609E-04 0.916E-03 0.192E-02
-.144E+03 -.656E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.117E+01 -.876E+00 -.266E-03 0.180E-02 0.267E-02
-.155E+03 -.237E+02 -.147E+03 0.157E+03 0.238E+02 0.148E+03 -.256E+01 -.107E+00 -.147E+01 0.267E-03 0.271E-03 0.192E-02
-.476E+02 -.547E+02 0.333E+02 0.446E+02 0.546E+02 -.372E+02 0.299E+01 0.136E+00 0.391E+01 -.189E-02 0.151E-02 0.735E-03
0.695E+00 -.711E+02 -.462E+02 -.391E-01 0.723E+02 0.482E+02 -.662E+00 -.123E+01 -.202E+01 -.380E-02 0.221E-02 0.165E-02
0.118E+03 0.160E+01 0.129E+02 -.120E+03 -.269E+01 -.121E+02 0.203E+01 0.108E+01 -.762E+00 -.253E-02 0.111E-02 0.125E-02
-.223E+02 0.848E+01 0.832E+02 0.260E+02 -.120E+02 -.796E+02 -.370E+01 0.349E+01 -.363E+01 -.249E-02 0.158E-02 0.136E-02
-.839E+02 -.705E+02 0.156E+03 0.855E+02 0.711E+02 -.158E+03 -.161E+01 -.613E+00 0.143E+01 0.168E-03 0.160E-02 0.851E-03
-.135E+03 -.557E+02 0.683E+02 0.138E+03 0.555E+02 -.684E+02 -.319E+01 0.169E+00 0.125E+00 -.126E-02 0.210E-02 0.245E-04
0.410E+02 -.237E+02 0.555E+02 -.415E+02 0.281E+02 -.580E+02 0.560E+00 -.441E+01 0.248E+01 -.226E-02 0.238E-02 -.438E-03
0.947E+01 -.262E+02 -.193E+02 -.102E+02 0.277E+02 0.192E+02 0.704E+00 -.152E+01 0.395E-01 0.275E-03 -.120E-02 -.803E-03
-.758E+02 0.717E+01 0.111E+03 0.759E+02 -.629E+01 -.112E+03 -.839E-01 -.872E+00 0.138E+01 -.262E-02 0.334E-02 0.108E-02
-.155E+02 -.253E+02 0.968E+02 0.132E+02 0.293E+02 -.984E+02 0.230E+01 -.401E+01 0.157E+01 0.511E-04 0.683E-04 0.175E-02
-.132E+03 0.544E+02 0.166E+03 0.133E+03 -.550E+02 -.169E+03 -.890E+00 0.618E+00 0.296E+01 -.397E-03 -.550E-03 0.592E-03
-.105E+03 0.534E+02 0.799E+02 0.106E+03 -.541E+02 -.806E+02 -.523E+00 0.746E+00 0.723E+00 -.185E-02 0.119E-02 -.441E-03
-.453E+02 -.271E+01 -.801E+02 0.455E+02 0.238E+01 0.809E+02 -.216E+00 0.308E+00 -.826E+00 0.899E-04 -.214E-02 -.425E-03
0.237E+02 -.379E+02 -.136E+03 -.254E+02 0.388E+02 0.138E+03 0.161E+01 -.891E+00 -.268E+01 -.128E-02 0.169E-02 -.783E-04
-.176E+02 0.205E+02 -.455E+02 0.198E+02 -.241E+02 0.466E+02 -.226E+01 0.361E+01 -.112E+01 0.197E-03 0.902E-03 -.196E-02
-.287E+02 0.709E+02 0.372E+02 0.313E+02 -.740E+02 -.348E+02 -.255E+01 0.305E+01 -.233E+01 0.697E-03 -.168E-02 -.846E-04
0.407E+02 -.339E+02 0.623E+02 -.439E+02 0.388E+02 -.647E+02 0.316E+01 -.491E+01 0.233E+01 -.117E-03 -.503E-03 -.113E-02
0.659E+02 0.827E+02 0.157E+03 -.665E+02 -.844E+02 -.158E+03 0.611E+00 0.165E+01 0.114E+01 0.106E-02 0.228E-02 0.731E-03
0.836E+02 0.475E+02 0.161E+03 -.846E+02 -.483E+02 -.162E+03 0.101E+01 0.842E+00 0.175E+01 0.195E-02 0.146E-02 0.115E-02
0.186E+02 0.141E+02 0.299E+02 -.143E+02 -.197E+02 -.285E+02 -.432E+01 0.552E+01 -.133E+01 -.451E-03 0.114E-02 -.239E-03
-.864E+01 -.111E+03 -.661E+02 0.895E+01 0.112E+03 0.674E+02 -.311E+00 -.191E+01 -.128E+01 -.168E-02 -.216E-02 -.299E-02
-.449E+02 -.963E+02 -.716E+02 0.458E+02 0.970E+02 0.730E+02 -.930E+00 -.693E+00 -.138E+01 -.159E-02 0.147E-03 -.180E-02
0.633E+02 -.460E+01 0.323E+02 -.674E+02 0.653E+01 -.388E+02 0.405E+01 -.192E+01 0.649E+01 0.110E-02 -.169E-02 0.242E-02
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.892E+02 0.188E+01 -.994E+00 -.189E+01 0.213E-02 -.269E-02 0.116E-02
0.108E+03 -.738E+02 -.425E+02 -.109E+03 0.745E+02 0.422E+02 0.975E+00 -.692E+00 0.339E+00 0.214E-02 -.218E-02 0.946E-03
0.450E+02 -.432E+02 0.298E+02 -.462E+02 0.440E+02 -.316E+02 0.129E+01 -.846E+00 0.179E+01 0.256E-02 -.342E-03 0.281E-02
-.272E+02 0.449E+02 0.584E+02 0.269E+02 -.447E+02 -.595E+02 0.316E+00 -.219E+00 0.110E+01 0.112E-02 0.318E-03 0.391E-02
-.610E+02 0.709E+02 0.537E+02 0.621E+02 -.714E+02 -.550E+02 -.107E+01 0.469E+00 0.123E+01 0.141E-03 -.493E-03 0.214E-02
0.108E+03 0.530E+01 0.643E+02 -.113E+03 -.514E+01 -.658E+02 0.492E+01 -.165E+00 0.153E+01 -.525E-02 0.121E-02 -.394E-02
-.129E+03 0.350E+02 -.948E+01 0.138E+03 -.362E+02 0.848E+01 -.824E+01 0.116E+01 0.101E+01 0.318E-02 -.445E-03 -.296E-02
-.406E+02 0.393E+02 0.506E+02 0.424E+02 -.409E+02 -.537E+02 -.176E+01 0.163E+01 0.309E+01 0.198E-02 0.456E-03 -.276E-02
0.825E+02 -.722E+02 -.121E+03 -.836E+02 0.747E+02 0.125E+03 0.108E+01 -.251E+01 -.473E+01 -.861E-03 0.150E-02 0.273E-02
-.969E+02 -.145E+02 0.731E+02 0.100E+03 0.135E+02 -.755E+02 -.353E+01 0.101E+01 0.237E+01 -.668E-03 0.523E-03 -.292E-02
0.704E+02 0.228E+01 -.742E+02 -.689E+02 -.378E+01 0.763E+02 -.159E+01 0.151E+01 -.202E+01 -.281E-02 0.122E-02 -.111E-02
0.311E+02 0.626E+02 0.117E+03 -.328E+02 -.643E+02 -.121E+03 0.172E+01 0.173E+01 0.356E+01 -.613E-03 -.175E-02 -.173E-02
-.232E+00 0.213E+02 -.135E+03 0.617E+00 -.218E+02 0.140E+03 -.398E+00 0.499E+00 -.540E+01 0.256E-02 0.193E-02 0.331E-02
0.114E+02 0.895E+02 0.832E+02 -.145E+02 -.964E+02 -.855E+02 0.307E+01 0.690E+01 0.233E+01 -.516E-03 0.315E-02 0.114E-02
0.651E+02 -.278E+02 0.682E+02 -.662E+02 0.284E+02 -.700E+02 0.104E+01 -.588E+00 0.176E+01 -.195E-02 0.174E-02 -.167E-02
0.134E+03 0.870E+01 0.208E+02 -.159E+03 -.238E+02 0.916E+01 0.246E+02 0.151E+02 -.300E+02 0.142E-03 -.900E-02 0.313E-02
0.635E+02 0.173E+03 -.168E+03 -.831E+02 -.223E+03 0.180E+03 0.196E+02 0.498E+02 -.123E+02 -.114E-01 0.110E-02 -.463E-02
0.723E+02 -.186E+03 0.237E+03 -.828E+02 0.227E+03 -.272E+03 0.105E+02 -.413E+02 0.350E+02 -.376E-02 0.276E-02 0.458E-03
-.273E+02 0.284E+03 -.140E+03 0.365E+02 -.328E+03 0.175E+03 -.914E+01 0.433E+02 -.345E+02 0.189E-02 -.154E-01 -.131E-01
-.169E+03 -.276E+03 0.213E+02 0.183E+03 0.330E+03 -.287E+02 -.139E+02 -.534E+02 0.743E+01 0.259E-02 0.782E-02 0.238E-02
-.641E+02 -.227E+02 0.104E+03 0.841E+02 0.351E+02 -.142E+03 -.200E+02 -.124E+02 0.374E+02 -.108E-02 0.196E-02 -.399E-02
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.161E+02 0.575E-02 0.628E-03 -.919E-02
0.158E+03 -.622E+02 0.176E+03 -.196E+03 0.788E+02 -.213E+03 0.381E+02 -.166E+02 0.363E+02 -.603E-03 -.466E-03 -.552E-02
-.117E+03 0.816E+02 -.250E+03 0.159E+03 -.993E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 -.140E-02 0.713E-02 0.157E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.910E+01 0.487E-03 0.148E-02 0.928E-02
-.156E+03 -.258E+02 -.142E+03 0.187E+03 0.179E+02 0.170E+03 -.311E+02 0.791E+01 -.278E+02 0.326E-02 -.399E-02 0.407E-02
-.243E+02 0.216E+03 0.105E+02 -.231E+01 -.262E+03 -.204E+02 0.266E+02 0.461E+02 0.991E+01 0.469E-03 -.165E-02 -.849E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.346E+02 0.227E+02 -.464E-02 0.586E-02 0.552E-02
0.345E+03 0.132E+03 0.759E+01 -.395E+03 -.152E+03 0.231E+01 0.501E+02 0.200E+02 -.992E+01 0.292E-02 -.115E-01 -.249E-04
-.252E+03 -.996E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.313E+02 -.393E+01 -.410E+02 -.618E-02 0.258E-02 0.403E-02
-.213E+03 -.568E+02 -.192E+03 0.234E+03 0.831E+02 0.217E+03 -.210E+02 -.263E+02 -.247E+02 -.633E-02 0.663E-02 -.232E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.443E+02 0.131E+02 0.545E-02 -.120E-01 -.368E-02
-.111E+03 -.661E+02 0.196E+03 0.155E+03 0.914E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 -.196E-03 -.590E-02 -.166E-02
0.218E+03 0.158E+03 0.163E+02 -.269E+03 -.177E+03 -.697E+01 0.506E+02 0.186E+02 -.929E+01 -.107E-02 0.682E-03 0.593E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 0.477E-03 0.468E-02 0.964E-02
0.113E+03 -.983E+02 -.973E+02 -.122E+03 0.126E+03 0.131E+03 0.841E+01 -.276E+02 -.332E+02 0.160E-02 -.577E-02 0.201E-02
0.219E+03 0.534E+02 -.135E+03 -.244E+03 -.639E+02 0.181E+03 0.255E+02 0.105E+02 -.455E+02 -.137E-01 0.832E-02 0.121E-02
-.227E+03 0.105E+03 0.315E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.371E+02 0.148E-02 0.154E-02 0.816E-02
0.883E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.269E+02 -.411E+02 0.515E-02 0.208E-02 -.786E-02
-.106E+02 0.829E+02 0.274E+03 0.174E+02 -.824E+02 -.330E+03 -.676E+01 -.458E+00 0.559E+02 0.406E-02 -.940E-02 0.274E-02
-.103E+02 -.422E+02 0.210E+01 0.105E+02 0.478E+02 -.437E+01 -.203E+00 -.555E+01 0.228E+01 -.253E-03 0.631E-03 -.708E-04
-.432E+01 0.563E+02 -.475E+02 0.380E+01 -.617E+02 0.500E+02 0.513E+00 0.536E+01 -.244E+01 -.284E-03 -.812E-03 -.200E-03
-.421E+02 -.143E+02 0.544E+02 0.455E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.454E+01 0.551E-03 0.531E-03 -.272E-03
-.241E+02 -.427E+02 0.186E+02 0.280E+02 0.471E+02 -.182E+02 -.383E+01 -.441E+01 -.448E+00 0.376E-03 0.685E-03 0.208E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.114E+01 -.435E+01 -.361E-03 -.524E-03 0.271E-03
0.564E+02 0.469E+02 -.257E+01 -.604E+02 -.512E+02 0.201E+01 0.393E+01 0.427E+01 0.561E+00 -.165E-03 -.497E-03 -.551E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.361E+01 0.432E+01 0.180E+01 -.290E-03 -.346E-04 -.728E-04
-.639E+02 -.511E+01 -.119E+01 0.697E+02 0.531E+01 0.173E+01 -.585E+01 -.191E+00 -.528E+00 0.254E-03 0.482E-04 -.583E-03
0.289E+02 -.353E+02 -.111E+02 -.323E+02 0.395E+02 0.134E+02 0.337E+01 -.422E+01 -.225E+01 0.219E-03 0.102E-03 -.499E-03
0.440E+02 0.104E+01 0.174E+02 -.498E+02 -.186E+01 -.174E+02 0.579E+01 0.813E+00 0.101E-01 -.139E-03 -.203E-03 -.147E-03
0.399E+02 -.227E+02 0.224E+01 -.441E+02 0.261E+02 -.478E+01 0.416E+01 -.335E+01 0.253E+01 -.245E-03 -.266E-04 0.172E-03
-.237E+02 0.310E+02 -.249E+02 0.280E+02 -.343E+02 0.274E+02 -.428E+01 0.329E+01 -.251E+01 0.547E-03 -.279E-03 0.710E-04
-.261E+01 0.382E+02 -.614E+02 0.274E+01 -.427E+02 0.654E+02 -.136E+00 0.449E+01 -.397E+01 0.257E-03 0.352E-03 0.340E-03
-.433E+02 0.233E+02 -.558E+02 0.473E+02 -.235E+02 0.600E+02 -.408E+01 0.241E+00 -.415E+01 0.245E-04 0.514E-03 -.216E-03
0.325E+02 -.247E+02 0.331E+02 -.328E+02 0.294E+02 -.368E+02 0.280E+00 -.469E+01 0.371E+01 -.147E-03 0.340E-03 0.317E-04
0.405E+02 -.272E+02 0.346E+02 -.449E+02 0.278E+02 -.386E+02 0.438E+01 -.597E+00 0.392E+01 -.151E-04 0.333E-03 0.796E-03
-.562E+02 0.222E+01 0.156E+02 0.605E+02 -.360E+01 -.193E+02 -.434E+01 0.137E+01 0.370E+01 -.352E-03 0.252E-03 -.754E-04
-.710E+02 -.899E+01 -.118E+02 0.766E+02 0.919E+01 0.134E+02 -.560E+01 -.198E+00 -.166E+01 -.380E-03 0.277E-03 -.375E-03
0.452E+02 -.285E+02 -.233E+02 -.495E+02 0.300E+02 0.269E+02 0.432E+01 -.156E+01 -.356E+01 -.115E-03 -.817E-04 -.217E-03
0.751E+02 -.190E+01 0.963E+01 -.807E+02 0.152E+01 -.113E+02 0.560E+01 0.382E+00 0.167E+01 -.197E-04 0.327E-04 -.202E-03
-.519E+02 -.368E+02 0.302E+02 0.566E+02 0.404E+02 -.305E+02 -.469E+01 -.361E+01 0.276E+00 -.196E-03 0.167E-03 -.927E-05
0.484E+02 0.327E+02 -.619E+01 -.531E+02 -.364E+02 0.642E+01 0.469E+01 0.362E+01 -.237E+00 -.938E-04 -.235E-03 -.298E-03
0.655E+02 0.179E+02 0.125E+02 -.697E+02 -.200E+02 -.163E+02 0.417E+01 0.217E+01 0.375E+01 0.293E-03 0.138E-04 -.114E-03
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.237E+00 -.156E+01 -.163E-04 -.218E-03 0.668E-03
-.622E+02 -.323E+02 -.494E+02 0.662E+02 0.339E+02 0.533E+02 -.404E+01 -.168E+01 -.382E+01 -.189E-03 -.103E-03 -.198E-04
-.710E+02 -.834E+01 -.314E+02 0.768E+02 0.810E+01 0.301E+02 -.575E+01 0.230E+00 0.133E+01 -.303E-03 0.330E-03 0.289E-03
0.117E+02 -.695E+01 0.420E+02 -.109E+02 0.724E+01 -.479E+02 -.750E+00 -.290E+00 0.588E+01 0.707E-03 -.597E-03 0.341E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.281E+01 0.332E+01 0.973E-04 -.577E-03 -.977E-04
-.176E+01 0.146E+02 -.592E+02 0.131E+01 -.144E+02 0.649E+02 0.456E+00 -.224E+00 -.569E+01 -.118E-03 -.205E-03 0.133E-04
-.374E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 -.159E-03 -.341E-03 0.484E-04
-.402E+02 -.251E+02 -.959E+01 0.450E+02 0.287E+02 0.968E+01 -.474E+01 -.359E+01 -.882E-01 0.458E-03 0.124E-03 0.296E-03
0.555E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.486E+01 0.337E+01 0.968E-01 0.141E-04 -.672E-03 -.454E-04
0.413E+02 0.309E+02 0.386E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.243E+01 -.524E-03 0.128E-03 0.470E-03
0.478E+02 0.296E+02 0.112E+02 -.537E+02 -.296E+02 -.121E+02 0.589E+01 0.334E-01 0.827E+00 -.791E-03 0.329E-03 0.285E-03
-.457E+02 -.331E+02 -.477E+02 0.485E+02 0.373E+02 0.505E+02 -.281E+01 -.427E+01 -.280E+01 -.327E-03 0.309E-03 0.450E-03
-.680E+02 -.683E+01 -.523E+02 0.737E+02 0.616E+01 0.538E+02 -.575E+01 0.659E+00 -.155E+01 0.259E-03 0.724E-03 0.565E-03
0.642E+01 -.261E+02 -.576E+02 -.812E+01 0.277E+02 0.628E+02 0.171E+01 -.164E+01 -.518E+01 -.621E-03 0.275E-03 -.464E-03
0.733E+02 0.116E+02 -.107E+00 -.790E+02 -.124E+02 0.124E+01 0.574E+01 0.801E+00 -.113E+01 -.423E-03 0.232E-03 -.294E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.152E+01 -.248E+01 0.515E+01 0.915E-04 0.701E-04 0.478E-04
-.411E+02 -.185E+02 0.138E+02 0.468E+02 0.196E+02 -.148E+02 -.576E+01 -.111E+01 0.983E+00 0.142E-03 0.174E-03 -.980E-05
-.406E+02 0.217E+02 0.636E+02 0.429E+02 -.231E+02 -.688E+02 -.231E+01 0.135E+01 0.526E+01 -.190E-03 0.101E-03 0.340E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.153E-03 0.144E-04 -.335E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.477E-01 0.504E+01 0.300E+01 0.384E-03 0.474E-03 0.172E-03
0.381E+02 0.216E+02 0.614E+02 -.417E+02 -.223E+02 -.660E+02 0.353E+01 0.627E+00 0.463E+01 0.622E-03 -.301E-05 0.874E-04
0.135E-01 -.463E+02 -.372E+02 -.129E+00 0.514E+02 0.402E+02 0.121E+00 -.507E+01 -.295E+01 -.280E-03 -.281E-03 -.561E-03
-.276E+02 -.339E+02 -.468E+02 0.309E+02 0.344E+02 0.516E+02 -.334E+01 -.473E+00 -.477E+01 -.237E-03 0.119E-03 -.321E-03
0.378E+02 -.162E+02 -.448E+02 -.399E+02 0.176E+02 0.501E+02 0.207E+01 -.136E+01 -.535E+01 0.651E-03 -.608E-03 -.822E-04
0.439E+02 -.294E+02 -.180E+02 -.487E+02 0.325E+02 0.184E+02 0.483E+01 -.309E+01 -.429E+00 0.232E-03 -.465E-03 0.424E-03
-.143E+02 0.261E+02 0.248E+02 0.165E+02 -.277E+02 -.299E+02 -.221E+01 0.152E+01 0.507E+01 0.446E-03 -.889E-04 0.744E-03
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.464E+00 -.132E-03 -.143E-03 0.582E-03
0.561E+02 0.236E+01 0.318E+02 -.616E+02 -.421E+01 -.361E+02 0.557E+01 0.185E+01 0.431E+01 -.268E-03 0.225E-03 -.833E-04
0.932E+01 -.180E+02 0.176E+02 -.122E+02 0.198E+02 -.224E+02 0.291E+01 -.182E+01 0.486E+01 0.658E-03 -.336E-04 0.585E-03
-----------------------------------------------------------------------------------------------
0.783E+01 0.491E+01 0.606E+02 0.102E-11 -.650E-12 0.124E-11 -.783E+01 -.494E+01 -.606E+02 -.227E-01 -.128E-01 0.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60536 6.02129 11.88571 -0.007447 -0.021973 0.005626
0.29919 6.72077 12.48596 -0.003497 -0.028578 0.012599
0.38447 7.99553 11.90926 -0.013084 0.001510 -0.012563
12.77549 8.10998 10.87709 -0.013912 -0.007667 -0.007501
1.30619 8.93906 12.34680 0.004338 0.000399 0.003971
2.11903 8.52304 13.39486 0.003344 0.020232 -0.005297
2.04642 7.20613 0.48351 0.017796 -0.005579 0.031494
1.14045 6.25296 0.03483 -0.006655 -0.001187 -0.004215
2.89746 7.17651 1.70206 -0.003684 0.010030 0.003720
3.01262 9.31989 0.76609 0.003273 0.006512 0.002423
3.65833 9.07580 3.13427 -0.012591 -0.004910 -0.000377
4.59314 10.09994 3.27523 -0.001898 -0.002791 -0.011551
4.67741 10.81382 4.47204 0.005766 0.008186 0.001313
3.82183 10.48503 5.52132 0.000618 0.014000 0.020120
2.89291 9.44422 5.38943 0.004132 0.015921 0.003467
2.81194 8.74113 4.20113 0.000420 0.003581 -0.015961
4.46612 12.29141 7.04365 -0.004595 0.004193 0.001484
5.85441 12.39533 7.07905 0.002017 -0.003864 -0.005528
6.43642 0.05233 7.62339 -0.008389 0.015871 0.008430
5.62695 1.05994 8.15201 0.003858 0.006567 0.006486
4.23410 0.96199 8.07422 0.005032 0.012990 0.003722
3.65957 13.31237 7.53477 0.012376 -0.001172 -0.006398
7.18253 2.08719 9.85039 0.003648 -0.006146 0.010046
7.30047 3.45753 10.42328 0.012972 -0.020586 0.005461
6.33931 4.27034 9.81552 -0.009077 0.009008 -0.009156
5.65312 3.47259 8.77553 0.003584 -0.004446 0.002235
6.13345 5.60056 10.17107 0.009826 0.001349 0.004437
7.00787 6.08410 11.13702 -0.014268 0.017291 -0.013833
7.98851 5.27859 11.72017 0.016336 -0.010346 0.007715
8.15983 3.93458 11.40772 -0.010560 0.002616 -0.007544
8.84120 6.13231 12.57528 0.019629 0.001717 0.009621
7.19961 7.47731 11.62502 -0.000247 0.010005 -0.005451
9.26192 8.59138 12.57457 0.001088 -0.004979 -0.002586
10.26494 8.49931 0.07834 -0.008452 -0.008587 -0.000351
11.25396 9.47330 0.10986 0.011833 0.000191 0.011468
11.22436 10.56357 12.67469 0.010430 0.005370 -0.001294
10.19016 10.66679 11.74498 -0.000919 -0.002463 -0.002904
9.21100 9.68013 11.68935 -0.012101 0.005078 -0.020362
12.58037 11.97295 0.45679 0.004412 -0.005238 -0.004289
0.44920 12.10610 0.83247 0.005294 -0.001184 0.010035
0.76869 12.50697 2.13611 0.000073 0.002255 0.015917
13.20925 12.80906 3.02903 -0.000008 -0.003015 -0.001182
11.87514 12.78184 2.59799 0.011889 0.005931 0.021385
11.55614 12.35061 1.32676 -0.000706 -0.001594 0.004548
12.55702 12.33458 5.32615 -0.005121 -0.010484 -0.004167
12.61135 13.05065 6.60610 -0.014735 0.001319 0.009552
0.19440 0.49974 6.50563 -0.001573 0.005245 -0.004480
0.67714 0.54968 5.07993 -0.005090 -0.004226 -0.014328
0.61295 1.19238 7.63910 -0.001277 -0.000588 0.016895
13.31525 0.98985 8.79031 0.011333 0.008461 -0.003169
12.15131 0.22558 8.76673 0.013449 0.014025 0.015671
11.78743 12.91174 7.71222 0.005653 0.007124 -0.012898
11.45595 0.33375 10.06241 0.012707 0.011458 0.010091
0.04662 1.51631 10.20634 0.025545 -0.029759 0.000938
11.92357 1.50228 12.22170 -0.004557 -0.000040 0.003127
10.57399 1.51780 12.62102 0.001730 -0.004392 -0.007741
10.20893 1.93230 0.41891 -0.003831 0.001777 0.007565
11.17987 2.39917 1.30648 0.006800 -0.003859 -0.010577
12.52527 2.36416 0.93055 -0.005791 -0.000085 0.007317
12.89829 1.92465 13.14598 -0.002494 -0.003952 -0.007198
9.78610 3.39315 3.07122 -0.000290 0.004797 -0.014315
8.83524 4.03751 2.27238 0.003219 -0.003613 -0.013973
7.77032 4.72182 2.86532 -0.015015 0.007950 -0.004028
7.64352 4.76737 4.25240 0.001427 -0.001591 -0.000245
8.58995 4.10538 5.04819 -0.008301 0.002518 0.011593
9.64926 3.41853 4.46753 0.006368 -0.002315 -0.002519
5.40878 5.39487 5.42302 0.003820 0.010487 -0.001087
5.13497 6.53548 6.37261 -0.017525 0.011373 0.013680
6.24524 7.38818 6.36373 0.000443 -0.007689 -0.006805
7.18828 6.89885 5.33365 0.002292 0.001758 0.003024
6.39204 8.46822 7.23179 -0.012705 -0.006156 -0.003451
5.32242 8.67841 8.09116 0.011068 -0.003530 -0.010984
4.16700 7.89537 8.05042 -0.002641 0.000236 -0.000872
4.04157 6.79169 7.20264 0.004641 -0.002046 -0.008565
3.16498 8.52149 8.96180 0.016253 0.004594 -0.003266
5.12588 9.77792 9.06696 -0.013827 -0.006696 -0.004494
3.06483 10.81232 10.03964 -0.001769 0.001048 0.001170
1.70040 10.96827 9.77044 -0.004847 -0.007756 -0.005605
1.03015 12.13586 10.12612 0.009737 -0.017710 -0.008078
1.73357 13.21415 10.66868 0.006382 0.011253 0.004907
3.06396 13.01660 11.05397 -0.002773 -0.001105 -0.003137
3.72286 11.82085 10.76686 -0.005911 -0.021382 -0.013264
1.49263 3.66894 10.06492 0.024660 -0.001690 -0.001901
0.09425 3.08953 10.21682 -0.009529 -0.002645 0.013577
12.56911 3.61477 9.23086 0.009257 -0.003657 0.003563
12.96758 4.32466 8.15087 -0.001776 0.002685 -0.010410
0.90539 4.55120 7.87189 0.003844 -0.012814 0.011959
1.86161 4.20930 8.76555 -0.000496 -0.001329 -0.009869
11.07875 5.88587 7.94697 0.028003 -0.006516 -0.032527
10.87235 7.01266 7.03330 0.019609 -0.019557 -0.022190
11.51607 6.72769 5.81938 -0.016822 0.009510 0.008709
12.30083 5.48306 6.00372 0.012482 -0.018111 -0.010799
11.39166 7.55320 4.70512 -0.001656 -0.002818 -0.005737
10.63531 8.69935 4.92225 -0.013456 0.015826 0.022284
10.11468 9.03143 6.17566 0.011514 -0.015407 0.000582
10.19131 8.19505 7.27673 -0.008824 0.013153 -0.000819
9.33838 10.27816 6.05377 -0.011583 0.012753 0.021991
10.10052 9.68253 3.94495 -0.003724 0.002896 0.006724
8.61804 11.70892 4.17468 -0.011037 0.005408 -0.010057
7.82181 11.59520 3.03096 0.000171 0.011141 0.013225
7.02524 12.66501 2.62288 0.011037 0.002835 0.020380
7.02983 0.37952 3.33936 0.007778 -0.000568 0.000785
7.87041 0.50577 4.45055 0.000339 -0.007050 -0.005941
8.66605 12.91719 4.88133 -0.010811 0.006160 -0.009262
5.58182 1.73563 1.94731 -0.001803 0.002766 -0.009629
4.39365 2.46324 2.05264 -0.000673 0.006123 -0.000508
3.75086 2.87248 0.88748 -0.000590 0.001518 0.003592
4.27497 2.58369 13.10271 -0.003173 -0.000755 -0.000668
5.45947 1.85177 13.02198 0.000990 -0.003548 0.004059
6.13313 1.41738 0.70433 -0.009347 0.008992 -0.012294
12.06395 6.91340 10.97015 0.002779 -0.000590 0.002158
3.39460 8.49629 1.86089 0.000225 0.010882 0.006805
6.18692 2.17209 8.84121 -0.001455 -0.003447 0.004591
8.40310 7.46988 12.37681 -0.012600 -0.011839 -0.014783
13.38867 13.02930 4.42841 -0.001340 -0.007122 -0.010281
12.28183 1.07773 10.90666 -0.005678 0.001360 -0.004496
6.72067 5.64647 4.91325 -0.006252 0.006293 0.005181
3.76787 9.68815 9.50067 -0.010048 0.001788 0.001983
12.04494 5.05003 7.34823 -0.008571 0.003941 0.003391
9.31342 10.59216 4.69182 -0.007974 0.008584 0.000647
3.78314 11.11793 6.74015 0.006961 0.003591 -0.012459
12.18227 4.89839 12.12898 0.004876 -0.012507 0.005354
12.53017 9.01458 10.09147 0.012587 0.013645 0.002830
3.10063 6.24663 2.46726 -0.008895 -0.008609 0.008596
3.31942 10.49288 0.62450 0.005763 0.016726 0.001368
12.25358 11.50926 12.67188 0.009779 -0.002056 0.007282
7.76588 1.07289 10.19151 -0.007645 0.001481 0.004845
4.79611 3.84885 7.98776 -0.007688 0.000985 -0.006760
9.76044 5.77107 13.29249 0.002803 -0.000388 -0.001557
6.48463 8.44635 11.41802 0.006692 -0.001285 -0.006799
10.93204 2.77604 2.61950 -0.006459 0.006175 0.001116
11.94662 11.30087 5.08758 0.001427 0.005164 -0.001766
1.50706 1.28380 4.57561 -0.001694 -0.006553 0.012937
10.34561 13.34464 10.34759 -0.003402 0.000569 -0.014108
2.25344 3.74510 11.03626 0.005129 0.000058 -0.008064
1.23343 1.03184 10.84293 -0.011358 0.002266 -0.005305
4.70697 4.44892 5.13309 -0.007530 -0.017960 -0.011531
8.18344 7.45789 4.89327 -0.009478 -0.003053 0.006296
2.02601 8.12238 9.17511 0.003058 -0.004804 -0.004794
5.93927 10.61605 9.40864 0.006059 0.011805 0.000511
6.20125 1.45082 3.15021 0.005561 0.000407 0.004287
10.52967 5.67931 9.02751 -0.007519 0.001467 0.015092
13.05124 4.92125 5.22490 -0.004752 -0.003561 0.001566
8.78142 10.89396 6.96008 0.009759 -0.009918 -0.021024
10.23699 9.70211 2.73634 0.006620 -0.005119 0.017908
1.34556 9.94633 11.93878 0.008699 0.009053 0.007214
1.04716 5.26582 0.48783 -0.005064 -0.004336 0.003872
5.23121 10.36989 2.43612 -0.009171 -0.008728 0.003239
5.38776 11.63292 4.56624 0.005045 0.004622 0.001198
2.21367 9.22567 6.21404 0.004297 0.014534 0.002665
2.07087 7.95030 4.08718 -0.003748 0.000643 0.000576
6.49919 11.59105 6.73255 0.007085 -0.003551 -0.006511
7.52024 0.10706 7.71042 0.002979 0.002803 0.010327
3.60773 1.74221 8.49979 0.000921 0.008068 0.011229
2.58201 13.17066 7.52891 -0.003460 0.000696 -0.002876
5.36998 6.21924 9.70237 0.002217 0.000932 -0.006460
8.93874 3.32709 11.86809 0.003202 -0.004513 0.004899
10.28792 7.69007 0.80034 -0.004422 -0.000596 -0.008442
12.02896 9.42829 0.87334 0.000345 -0.000269 0.006151
10.14578 11.51587 11.06558 0.004596 -0.007332 0.004059
8.40917 9.77088 10.95725 0.006683 -0.009996 -0.005822
1.24737 11.84731 0.13706 0.003025 -0.005647 -0.004018
1.81208 12.54171 2.45305 -0.017164 -0.001166 -0.002758
11.07677 13.07582 3.27896 0.004500 0.000842 0.000352
10.51681 12.28091 1.01015 -0.008557 -0.000797 -0.001863
1.47760 1.85347 7.60527 0.002350 0.003920 0.009322
10.92475 12.24433 7.74523 -0.008119 -0.008524 -0.005336
9.80655 1.14417 11.94570 -0.002583 -0.005145 -0.003939
9.16094 1.89301 0.71464 -0.002009 0.001641 -0.004054
13.28552 2.68349 1.64529 -0.004248 0.000381 0.004243
0.48628 1.88743 12.89175 -0.012964 -0.006675 0.003591
8.96363 4.07271 1.19387 -0.008184 -0.000312 -0.001057
7.05257 5.25427 2.23878 0.003772 -0.000648 0.015425
8.50253 4.15206 6.13615 -0.000811 0.005007 0.000844
10.39874 2.91511 5.08059 -0.002963 0.003301 -0.007955
7.26683 9.11770 7.23951 0.003135 0.008075 0.005261
3.14486 6.17614 7.18577 0.000581 -0.003236 -0.007813
1.12365 10.16847 9.31322 0.004059 -0.004146 -0.006966
13.43152 12.15906 9.96686 -0.007107 -0.005050 -0.003219
3.59181 0.34761 11.53712 0.009175 0.002839 0.004636
4.76272 11.70313 11.06007 -0.006286 -0.009051 -0.008715
13.23270 3.38562 11.22756 0.010013 0.001722 -0.008245
11.51268 3.44834 9.43440 -0.011607 -0.005855 0.005486
1.17728 5.02863 6.93026 -0.000154 -0.002541 -0.006680
2.91441 4.42539 8.58696 -0.011066 -0.005656 -0.000075
11.82173 7.30460 3.73447 0.005624 -0.011090 0.001765
9.74056 8.43873 8.23921 0.000320 0.006129 -0.004429
7.80112 10.65623 2.47887 -0.005205 -0.003507 -0.007381
6.36873 12.55056 1.76192 -0.003872 0.001218 -0.000010
7.85407 1.44196 5.00374 0.005730 0.015899 0.012631
9.29768 13.00808 5.76258 0.000593 0.008822 0.000015
4.00860 2.71126 3.04255 -0.009431 0.011221 0.004677
2.83165 3.45513 0.96449 -0.000951 0.004042 0.000436
5.87720 1.57324 12.05438 -0.003979 -0.001897 -0.003253
7.07013 0.86752 0.62817 -0.001020 0.002621 -0.006257
11.28039 6.65965 10.35911 0.018678 0.000515 0.013103
3.75503 2.90718 12.20311 -0.002291 -0.003902 0.001419
-----------------------------------------------------------------------------------
total drift: -0.023744 -0.040672 0.034506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4899061496 eV
energy without entropy= -1428.5383936610 energy(sigma->0) = -1428.50606865
d Force = 0.1290035E-03[ 0.381E-05, 0.254E-03] d Energy = 0.1327657E-03-0.376E-05
d Force =-0.4762901E+00[-0.476E+00,-0.476E+00] d Ewald =-0.4762904E+00 0.343E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3398396E-03 (-0.7665497E-02)
number of electron 692.0000037 magnetization
augmentation part 29.5069223 magnetization
free energy = -0.142849025115E+04 energy without entropy= -0.142853881859E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1283779E-03 (-0.1644073E-03)
number of electron 692.0000037 magnetization
augmentation part 29.5068617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9849
0.9849
free energy = -0.142849037953E+04 energy without entropy= -0.142853896820E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.6897157E-05 (-0.4908802E-05)
number of electron 692.0000037 magnetization
augmentation part 29.5068617 magnetization
free energy = -0.142849037264E+04 energy without entropy= -0.142853899512E+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 -57.1244 2 -55.2135 3 -55.2324 4 -57.1488 5 -55.0726
6 -55.2793 7 -55.2979 8 -55.1813 9 -57.2216 10 -57.2385
11 -55.3418 12 -54.4234 13 -54.3033 14 -55.8577 15 -54.3594
16 -54.4729 17 -55.6715 18 -54.2474 19 -54.3481 20 -55.3967
21 -54.3986 22 -54.2362 23 -57.4090 24 -55.5186 25 -55.5163
26 -57.4542 27 -55.4177 28 -55.5241 29 -55.4873 30 -55.3352
31 -57.3813 32 -57.4336 33 -55.3054 34 -54.1088 35 -54.0571
36 -55.4155 37 -53.8630 38 -54.1267 39 -55.5615 40 -54.1276
41 -54.2978 42 -55.2472 43 -54.2554 44 -54.1123 45 -57.2949
46 -55.3225 47 -55.4037 48 -57.2911 49 -55.2709 50 -55.4764
51 -55.2456 52 -55.1904 53 -56.9337 54 -57.4823 55 -55.3643
56 -54.1939 57 -54.2817 58 -55.6906 59 -54.1679 60 -54.2641
61 -55.9705 62 -54.3717 63 -54.5521 64 -55.3985 65 -54.6560
66 -54.4999 67 -57.2071 68 -55.3820 69 -55.3818 70 -57.2713
71 -55.2212 72 -55.3258 73 -55.3725 74 -55.3034 75 -57.3135
76 -57.1600 77 -55.3001 78 -54.1584 79 -54.2103 80 -55.7367
81 -54.1242 82 -54.1798 83 -56.4343 84 -55.0061 85 -55.0003
86 -56.0168 87 -55.1673 88 -54.6053 89 -57.8530 90 -55.5841
91 -55.5879 92 -57.6956 93 -55.3964 94 -55.4251 95 -55.4056
96 -55.3865 97 -57.3320 98 -57.2784 99 -55.4321 100 -54.5306
101 -54.4214 102 -55.8497 103 -54.3024 104 -54.5087 105 -55.4500
106 -53.7794 107 -53.8423 108 -53.6417 109 -53.9720 110 -54.0372
111 -70.2514 112 -70.5960 113 -70.8924 114 -70.8509 115 -70.6738
116 -70.5498 117 -70.5834 118 -70.6797 119 -71.1669 120 -70.7840
121 -77.2458 122 -75.8167 123 -75.7923 124 -75.9216 125 -75.9760
126 -76.8439 127 -76.0803 128 -76.1741 129 -76.1226 130 -76.1357
131 -77.2850 132 -76.0742 133 -75.9261 134 -75.5169 135 -75.7410
136 -77.1732 137 -75.8368 138 -76.0044 139 -75.9986 140 -75.8664
141 -77.1238 142 -76.6785 143 -76.4220 144 -76.0506 145 -75.9710
146 -37.9377 147 -38.0899 148 -37.6059 149 -37.6173 150 -37.7397
151 -37.7486 152 -37.4637 153 -37.4920 154 -37.7320 155 -37.6334
156 -38.3905 157 -38.1966 158 -37.2685 159 -37.3952 160 -36.9366
161 -37.2597 162 -37.3155 163 -37.4028 164 -37.5590 165 -37.4233
166 -38.2694 167 -38.1036 168 -37.2323 169 -37.7034 170 -37.3925
171 -37.4178 172 -37.6034 173 -37.7077 174 -38.0175 175 -37.8498
176 -38.1589 177 -38.2487 178 -37.2539 179 -37.6628 180 -37.3587
181 -37.1876 182 -37.8489 183 -38.0912 184 -38.1683 185 -37.7278
186 -38.3160 187 -38.3506 188 -37.6901 189 -37.7369 190 -37.5874
191 -37.8022 192 -36.8748 193 -37.0343 194 -37.3296 195 -37.5679
196 -39.8328 197 -36.8019
E-fermi : -0.3762 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9694 2.00000
2 -22.6462 2.00000
3 -22.6285 2.00000
4 -22.6045 2.00000
5 -22.5904 2.00000
6 -22.5572 2.00000
7 -22.5528 2.00000
8 -22.5197 2.00000
9 -22.4415 2.00000
10 -22.4222 2.00000
11 -22.3784 2.00000
12 -22.3724 2.00000
13 -22.3292 2.00000
14 -22.2587 2.00000
15 -22.2018 2.00000
16 -22.0849 2.00000
17 -22.0650 2.00000
18 -21.9606 2.00000
19 -21.9115 2.00000
20 -21.8702 2.00000
21 -21.8614 2.00000
22 -21.8429 2.00000
23 -21.7789 2.00000
24 -21.7164 2.00000
25 -21.4774 2.00000
26 -20.2631 2.00000
27 -19.9215 2.00000
28 -19.8655 2.00000
29 -19.8587 2.00000
30 -19.7472 2.00000
31 -19.7086 2.00000
32 -19.7021 2.00000
33 -19.6707 2.00000
34 -19.6262 2.00000
35 -19.3579 2.00000
36 -18.1506 2.00000
37 -18.0766 2.00000
38 -17.9473 2.00000
39 -17.9086 2.00000
40 -17.7282 2.00000
41 -17.2683 2.00000
42 -17.1094 2.00000
43 -17.0918 2.00000
44 -16.9584 2.00000
45 -16.8799 2.00000
46 -16.8208 2.00000
47 -16.7437 2.00000
48 -16.6667 2.00000
49 -16.5677 2.00000
50 -16.3895 2.00000
51 -16.0032 2.00000
52 -15.9312 2.00000
53 -15.8376 2.00000
54 -15.7295 2.00000
55 -15.5992 2.00000
56 -15.3412 2.00000
57 -15.2637 2.00000
58 -15.2246 2.00000
59 -15.0449 2.00000
60 -14.9824 2.00000
61 -14.9655 2.00000
62 -14.7619 2.00000
63 -14.7325 2.00000
64 -14.7003 2.00000
65 -14.3993 2.00000
66 -14.3238 2.00000
67 -14.2674 2.00000
68 -14.1976 2.00000
69 -14.1755 2.00000
70 -14.1518 2.00000
71 -14.0624 2.00000
72 -14.0058 2.00000
73 -13.9623 2.00000
74 -13.9488 2.00000
75 -13.9028 2.00000
76 -13.8427 2.00000
77 -13.6936 2.00000
78 -13.6309 2.00000
79 -13.4718 2.00000
80 -13.3639 2.00000
81 -13.0201 2.00000
82 -12.8987 2.00000
83 -12.8731 2.00000
84 -12.7538 2.00000
85 -12.6390 2.00000
86 -12.5367 2.00000
87 -12.5234 2.00000
88 -12.4811 2.00000
89 -12.4265 2.00000
90 -12.2650 2.00000
91 -12.1554 2.00000
92 -11.9871 2.00000
93 -11.9348 2.00000
94 -11.7132 2.00000
95 -11.6769 2.00000
96 -11.5965 2.00000
97 -11.4451 2.00000
98 -11.4289 2.00000
99 -11.3025 2.00000
100 -11.1801 2.00000
101 -11.1439 2.00000
102 -11.0500 2.00000
103 -11.0217 2.00000
104 -10.9719 2.00000
105 -10.9505 2.00000
106 -10.8745 2.00000
107 -10.8105 2.00000
108 -10.6662 2.00000
109 -10.6248 2.00000
110 -10.5500 2.00000
111 -10.5285 2.00000
112 -10.5036 2.00000
113 -10.3989 2.00000
114 -10.3549 2.00000
115 -10.3126 2.00000
116 -10.2499 2.00000
117 -10.2445 2.00000
118 -10.1773 2.00000
119 -10.1633 2.00000
120 -10.0802 2.00000
121 -10.0362 2.00000
122 -9.9830 2.00000
123 -9.8981 2.00000
124 -9.7784 2.00000
125 -9.6897 2.00000
126 -9.5528 2.00000
127 -9.4509 2.00000
128 -9.3964 2.00000
129 -9.3090 2.00000
130 -9.1968 2.00000
131 -9.1533 2.00000
132 -9.0958 2.00000
133 -9.0784 2.00000
134 -9.0212 2.00000
135 -8.9261 2.00000
136 -8.8387 2.00000
137 -8.7933 2.00000
138 -8.7784 2.00000
139 -8.7632 2.00000
140 -8.6840 2.00000
141 -8.6721 2.00000
142 -8.4442 2.00000
143 -8.3798 2.00000
144 -8.3271 2.00000
145 -8.2608 2.00000
146 -8.1222 2.00000
147 -8.0842 2.00000
148 -8.0551 2.00000
149 -7.9945 2.00000
150 -7.8807 2.00000
151 -7.8409 2.00000
152 -7.8197 2.00000
153 -7.7727 2.00000
154 -7.7586 2.00000
155 -7.6866 2.00000
156 -7.6451 2.00000
157 -7.5999 2.00000
158 -7.5502 2.00000
159 -7.5067 2.00000
160 -7.4001 2.00000
161 -7.3692 2.00000
162 -7.3208 2.00000
163 -7.2775 2.00000
164 -7.1926 2.00000
165 -7.1741 2.00000
166 -7.1377 2.00000
167 -7.1172 2.00000
168 -7.0996 2.00000
169 -7.0945 2.00000
170 -7.0806 2.00000
171 -7.0300 2.00000
172 -7.0080 2.00000
173 -6.9979 2.00000
174 -6.9781 2.00000
175 -6.9402 2.00000
176 -6.9126 2.00000
177 -6.8868 2.00000
178 -6.8657 2.00000
179 -6.8297 2.00000
180 -6.7990 2.00000
181 -6.7885 2.00000
182 -6.7714 2.00000
183 -6.7236 2.00000
184 -6.7169 2.00000
185 -6.6672 2.00000
186 -6.6635 2.00000
187 -6.6382 2.00000
188 -6.6164 2.00000
189 -6.5668 2.00000
190 -6.5490 2.00000
191 -6.5008 2.00000
192 -6.4552 2.00000
193 -6.4343 2.00000
194 -6.4192 2.00000
195 -6.3748 2.00000
196 -6.3568 2.00000
197 -6.3528 2.00000
198 -6.3327 2.00000
199 -6.3139 2.00000
200 -6.2684 2.00000
201 -6.2478 2.00000
202 -6.2035 2.00000
203 -6.1714 2.00000
204 -6.1578 2.00000
205 -6.1229 2.00000
206 -6.1023 2.00000
207 -6.0845 2.00000
208 -6.0727 2.00000
209 -6.0268 2.00000
210 -6.0006 2.00000
211 -5.9804 2.00000
212 -5.9711 2.00000
213 -5.9262 2.00000
214 -5.9193 2.00000
215 -5.8920 2.00000
216 -5.8842 2.00000
217 -5.8684 2.00000
218 -5.8444 2.00000
219 -5.8269 2.00000
220 -5.8016 2.00000
221 -5.7750 2.00000
222 -5.7470 2.00000
223 -5.7295 2.00000
224 -5.6871 2.00000
225 -5.6688 2.00000
226 -5.6582 2.00000
227 -5.6145 2.00000
228 -5.5918 2.00000
229 -5.5514 2.00000
230 -5.5273 2.00000
231 -5.5070 2.00000
232 -5.4946 2.00000
233 -5.4936 2.00000
234 -5.4368 2.00000
235 -5.4261 2.00000
236 -5.3766 2.00000
237 -5.3545 2.00000
238 -5.3325 2.00000
239 -5.3016 2.00000
240 -5.2818 2.00000
241 -5.2593 2.00000
242 -5.2299 2.00000
243 -5.2165 2.00000
244 -5.1844 2.00000
245 -5.1660 2.00000
246 -5.1541 2.00000
247 -5.0940 2.00000
248 -5.0798 2.00000
249 -5.0688 2.00000
250 -5.0552 2.00000
251 -5.0321 2.00000
252 -4.9864 2.00000
253 -4.9551 2.00000
254 -4.9406 2.00000
255 -4.9123 2.00000
256 -4.8930 2.00000
257 -4.8288 2.00000
258 -4.8186 2.00000
259 -4.7922 2.00000
260 -4.7594 2.00000
261 -4.7464 2.00000
262 -4.7102 2.00000
263 -4.6685 2.00000
264 -4.6171 2.00000
265 -4.6041 2.00000
266 -4.5369 2.00000
267 -4.4636 2.00000
268 -4.3734 2.00000
269 -4.3246 2.00000
270 -4.2912 2.00000
271 -4.2673 2.00000
272 -4.1243 2.00000
273 -4.1190 2.00000
274 -4.0874 2.00000
275 -4.0584 2.00000
276 -3.9695 2.00000
277 -3.9660 2.00000
278 -3.8429 2.00000
279 -3.7879 2.00000
280 -3.6854 2.00000
281 -3.5788 2.00000
282 -3.5375 2.00000
283 -3.4303 2.00000
284 -3.4171 2.00000
285 -3.4009 2.00000
286 -3.3860 2.00000
287 -3.2525 2.00000
288 -3.1117 2.00000
289 -3.0400 2.00000
290 -2.9644 2.00000
291 -2.9130 2.00000
292 -2.8823 2.00000
293 -2.8470 2.00000
294 -2.8458 2.00000
295 -2.8267 2.00000
296 -2.7889 2.00000
297 -2.7597 2.00000
298 -2.7302 2.00000
299 -2.7188 2.00000
300 -2.6575 2.00000
301 -2.6114 2.00000
302 -2.6041 2.00000
303 -2.5776 2.00000
304 -2.5370 2.00000
305 -2.4915 2.00000
306 -2.4706 2.00000
307 -2.4518 2.00000
308 -2.3693 2.00000
309 -2.3550 2.00000
310 -2.3483 2.00000
311 -2.3315 2.00000
312 -2.2979 2.00000
313 -2.2760 2.00000
314 -2.2672 2.00000
315 -2.2106 2.00000
316 -2.1960 2.00000
317 -2.1655 2.00000
318 -2.0535 2.00000
319 -1.9679 2.00000
320 -1.9165 2.00000
321 -1.8754 2.00000
322 -1.8397 2.00000
323 -1.8288 2.00000
324 -1.7945 2.00000
325 -1.7829 2.00000
326 -1.7691 2.00000
327 -1.7523 2.00000
328 -1.7207 2.00000
329 -1.6621 2.00000
330 -1.6240 2.00000
331 -1.6176 2.00000
332 -1.5379 2.00000
333 -1.5265 2.00000
334 -1.4821 2.00000
335 -1.4770 2.00000
336 -1.4453 2.00000
337 -1.4291 2.00000
338 -1.3897 2.00000
339 -1.3751 2.00000
340 -1.2949 2.00000
341 -1.1866 2.00000
342 -0.8770 2.00227
343 -0.7025 2.04323
344 -0.6296 2.07039
345 -0.5335 1.97302
346 -0.5137 1.91109
347 0.5063 -0.00000
348 0.6169 -0.00000
349 0.8127 -0.00000
350 0.8727 -0.00000
351 1.0471 -0.00000
352 1.1778 -0.00000
353 1.6282 -0.00000
354 1.6443 -0.00000
355 1.7939 -0.00000
356 1.8174 -0.00000
357 1.8672 -0.00000
358 1.9383 -0.00000
359 1.9535 -0.00000
360 2.1392 -0.00000
361 2.2036 -0.00000
362 2.7036 -0.00000
363 2.9428 -0.00000
364 3.0368 -0.00000
365 3.0491 -0.00000
366 3.0999 -0.00000
367 3.1920 -0.00000
368 3.2135 -0.00000
369 3.2491 -0.00000
370 3.3307 -0.00000
371 3.3451 -0.00000
372 3.3814 -0.00000
373 3.4094 -0.00000
374 3.4989 -0.00000
375 3.5708 -0.00000
376 3.5744 -0.00000
377 3.6135 -0.00000
378 3.6343 -0.00000
379 3.7141 -0.00000
380 3.8028 -0.00000
381 3.8391 -0.00000
382 4.0159 -0.00000
383 4.0997 -0.00000
384 4.1999 -0.00000
385 4.4277 -0.00000
386 4.5920 -0.00000
387 4.6237 -0.00000
388 4.6556 -0.00000
389 4.6770 -0.00000
390 4.6945 -0.00000
391 4.7496 -0.00000
392 4.7819 -0.00000
393 4.8225 -0.00000
394 4.8471 -0.00000
395 4.8936 -0.00000
396 4.9653 0.00000
397 4.9827 0.00000
398 5.0119 0.00000
399 5.0322 0.00000
400 5.0576 0.00000
401 5.0736 0.00000
402 5.1217 0.00000
403 5.1307 0.00000
404 5.1625 0.00000
405 5.2478 0.00000
406 5.2759 0.00000
407 5.4029 0.00000
408 5.4508 0.00000
409 5.4993 0.00000
410 5.5629 0.00000
411 5.6376 0.00000
412 5.7000 0.00000
413 5.7378 0.00000
414 5.8313 0.00000
415 5.9066 0.00000
416 5.9788 0.00000
417 6.0178 0.00000
418 6.1147 0.00000
419 6.1835 0.00000
420 6.2063 0.00000
421 6.2502 0.00000
422 6.3071 0.00000
423 6.3569 0.00000
424 6.3919 0.00000
425 6.4020 0.00000
426 6.4630 0.00000
427 6.5463 0.00000
428 6.5945 0.00000
429 6.6286 0.00000
430 6.7038 0.00000
431 6.7309 0.00000
432 6.7467 0.00000
433 6.7633 0.00000
434 6.8126 0.00000
435 6.8231 0.00000
436 6.8801 0.00000
437 6.9162 0.00000
438 6.9477 0.00000
439 6.9689 0.00000
440 7.0214 0.00000
441 7.0336 0.00000
442 7.0621 0.00000
443 7.1093 0.00000
444 7.1633 0.00000
445 7.1726 0.00000
446 7.2055 0.00000
447 7.2269 0.00000
448 7.2556 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
10.143 13.486 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.486 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.128 -4.360 -0.453 -0.030 -0.314 -0.106 -0.003 -0.070
-4.360 2.234 0.286 0.052 0.241 0.067 0.003 0.046
-0.453 0.286 1.887 -0.199 0.247 0.204 -0.039 0.035
-0.030 0.052 -0.199 1.398 0.208 -0.039 0.119 0.027
-0.314 0.241 0.247 0.208 1.527 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3815.23321 74.55830 -2990.22490 -210.79400 2270.68415 1118.32451
Hartree 5994.50274 9646.97174 6508.34725 -327.63980 1153.96378 207.39240
E(xc) -2772.51414 -2774.40699 -2772.15708 0.97082 5.86599 4.88335
Local -10813.95468-18448.76975-12211.04385 564.67083 -3352.35919 -1246.22074
n-local -1259.96717 -1258.76183 -1257.83067 -8.02895 0.10059 -5.22162
augment 137.06244 139.37347 140.80952 -0.36076 2.28942 0.25570
Kinetic 11609.95335 11704.93164 11661.90728 -17.54644 -83.45792 -74.81717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8515750 -15.8043350 -19.8933603 1.2716992 -2.9131807 4.5964301
in kB -13.0116982 -10.3589381 -13.0390863 0.8335341 -1.9094418 3.0127263
external PRESSURE = -12.1365742 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.490E+02 -.135E+02 -.765E+02 0.525E+02 0.147E+02 0.788E+02 -.354E+01 -.115E+01 -.226E+01 -.340E-02 0.967E-03 -.140E-02
-.557E+02 0.705E+02 -.960E+02 0.562E+02 -.712E+02 0.966E+02 -.525E+00 0.646E+00 -.582E+00 -.758E-03 0.756E-03 -.182E-02
-.513E+02 -.252E+02 -.190E+02 0.519E+02 0.263E+02 0.188E+02 -.618E+00 -.106E+01 0.199E+00 -.142E-02 0.686E-03 -.797E-03
-.292E+02 -.344E+01 -.410E+01 0.327E+02 0.429E+01 0.674E+01 -.357E+01 -.858E+00 -.265E+01 -.272E-02 0.868E-03 -.134E-03
-.541E+02 -.758E+02 -.535E+01 0.543E+02 0.792E+02 0.369E+01 -.169E+00 -.340E+01 0.166E+01 -.748E-03 0.163E-02 -.122E-02
-.592E+02 -.777E+01 0.184E+01 0.587E+02 0.826E+01 -.297E+01 0.535E+00 -.477E+00 0.114E+01 -.121E-02 -.141E-02 -.249E-02
-.399E+02 0.109E+03 -.437E+02 0.394E+02 -.110E+03 0.435E+02 0.458E+00 0.108E+01 0.289E+00 -.773E-03 0.255E-04 -.394E-02
-.357E+02 0.149E+03 -.124E+03 0.354E+02 -.152E+03 0.126E+03 0.257E+00 0.294E+01 -.118E+01 0.611E-03 -.565E-03 -.163E-02
-.911E+01 0.694E+02 0.270E+02 0.659E+01 -.702E+02 -.304E+02 0.252E+01 0.809E+00 0.348E+01 0.128E-02 -.221E-02 -.326E-02
-.443E+02 0.231E+02 0.217E+02 0.414E+02 -.251E+02 -.245E+02 0.288E+01 0.196E+01 0.287E+01 0.285E-03 0.242E-03 -.143E-02
-.331E+02 0.229E+02 0.870E+01 0.344E+02 -.204E+02 -.316E+01 -.132E+01 -.252E+01 -.553E+01 0.154E-02 -.993E-03 -.774E-03
-.970E+02 -.434E+02 0.117E+03 0.985E+02 0.441E+02 -.118E+03 -.153E+01 -.686E+00 0.129E+01 0.129E-02 -.797E-03 -.113E-02
-.608E+02 -.900E+02 0.921E+02 0.627E+02 0.915E+02 -.927E+02 -.194E+01 -.145E+01 0.607E+00 -.140E-03 -.589E-03 0.233E-02
0.362E+02 -.369E+01 0.101E+03 -.363E+02 0.434E+00 -.108E+03 0.109E+00 0.326E+01 0.673E+01 0.182E-02 -.222E-03 0.234E-02
0.147E+03 0.603E+02 -.516E+01 -.148E+03 -.609E+02 0.621E+01 0.135E+01 0.620E+00 -.106E+01 0.146E-02 -.262E-02 0.385E-03
0.129E+03 0.995E+02 0.479E+01 -.130E+03 -.100E+03 -.478E+01 0.146E+01 0.904E+00 -.134E-01 0.321E-03 -.205E-02 0.143E-02
-.133E+02 -.720E+02 0.715E+02 0.169E+02 0.786E+02 -.697E+02 -.362E+01 -.654E+01 -.172E+01 -.103E-02 -.259E-02 0.264E-02
-.103E+03 0.942E+01 0.628E+02 0.105E+03 -.110E+02 -.630E+02 -.195E+01 0.161E+01 0.274E+00 0.162E-02 -.193E-02 0.193E-02
-.140E+03 -.171E+02 0.232E+02 0.142E+03 0.167E+02 -.235E+02 -.224E+01 0.417E+00 0.326E+00 0.744E-03 -.604E-03 -.732E-03
-.264E+02 -.269E+01 0.363E+02 0.239E+02 -.265E+01 -.395E+02 0.252E+01 0.535E+01 0.315E+01 0.101E-03 -.109E-02 -.106E-02
0.620E+02 -.838E+02 0.127E+02 -.634E+02 0.846E+02 -.120E+02 0.143E+01 -.815E+00 -.729E+00 0.344E-03 -.155E-02 -.877E-04
0.914E+02 -.600E+02 0.641E+02 -.934E+02 0.601E+02 -.642E+02 0.200E+01 -.482E-01 0.561E-01 -.195E-02 -.183E-02 0.272E-02
-.337E+02 -.166E+02 -.254E+02 0.346E+02 0.202E+02 0.277E+02 -.913E+00 -.354E+01 -.232E+01 0.905E-03 -.119E-02 -.188E-02
-.427E+02 0.292E+02 -.464E+02 0.437E+02 -.292E+02 0.473E+02 -.959E+00 -.501E-01 -.921E+00 -.580E-03 -.455E-03 0.482E-03
0.350E+02 -.466E+02 -.108E+02 -.355E+02 0.477E+02 0.111E+02 0.471E+00 -.110E+01 -.344E+00 -.994E-03 -.925E-03 0.144E-02
-.294E+02 -.304E+02 -.227E+02 0.310E+02 0.333E+02 0.257E+02 -.156E+01 -.295E+01 -.297E+01 -.344E-03 -.681E-03 -.718E-03
0.106E+03 -.643E+02 -.288E+01 -.109E+03 0.660E+02 0.160E+01 0.232E+01 -.180E+01 0.127E+01 -.246E-02 -.496E-03 0.147E-02
0.985E+02 -.194E+02 -.290E+02 -.994E+02 0.194E+02 0.282E+02 0.895E+00 0.912E-02 0.761E+00 0.634E-03 -.776E-03 0.359E-02
0.290E+02 0.526E+02 -.660E+02 -.286E+02 -.538E+02 0.658E+02 -.388E+00 0.125E+01 0.128E+00 -.145E-02 0.166E-02 0.129E-02
-.469E+02 0.832E+02 -.775E+02 0.494E+02 -.853E+02 0.791E+02 -.248E+01 0.215E+01 -.169E+01 0.139E-02 -.128E-02 0.141E-02
0.830E+02 0.258E+02 -.411E+02 -.850E+02 -.288E+02 0.386E+02 0.204E+01 0.298E+01 0.249E+01 0.602E-03 0.277E-02 0.254E-02
0.645E+02 0.182E+02 -.501E+02 -.657E+02 -.219E+02 0.483E+02 0.125E+01 0.373E+01 0.174E+01 -.373E-03 0.235E-02 0.346E-02
0.790E+02 -.552E+02 -.595E+02 -.748E+02 0.607E+02 0.604E+02 -.417E+01 -.549E+01 -.887E+00 0.408E-03 0.292E-02 0.168E-02
0.266E+02 0.604E+02 -.142E+03 -.262E+02 -.617E+02 0.145E+03 -.408E+00 0.133E+01 -.251E+01 0.961E-03 0.297E-02 -.364E-03
-.400E+02 0.552E+02 -.126E+03 0.410E+02 -.557E+02 0.127E+03 -.106E+01 0.468E+00 -.146E+01 -.829E-03 0.950E-03 -.187E-02
0.708E+02 0.127E+02 -.346E+01 -.761E+02 -.174E+02 0.321E+01 0.539E+01 0.469E+01 0.251E+00 0.434E-03 0.139E-02 -.385E-03
0.116E+03 -.857E+02 0.768E+02 -.117E+03 0.883E+02 -.789E+02 0.627E+00 -.262E+01 0.217E+01 0.501E-03 0.951E-03 0.293E-02
0.135E+03 -.800E+02 0.649E+02 -.136E+03 0.809E+02 -.670E+02 0.106E+01 -.958E+00 0.205E+01 0.229E-03 0.221E-02 0.468E-02
-.422E+02 -.751E+01 -.550E+02 0.439E+02 0.973E+01 0.614E+02 -.169E+01 -.222E+01 -.639E+01 -.105E-02 0.151E-02 -.217E-02
-.163E+03 0.373E+01 0.244E+01 0.165E+03 -.437E+01 -.358E+01 -.202E+01 0.642E+00 0.116E+01 -.213E-02 0.213E-02 -.239E-02
-.189E+03 -.174E+02 -.244E+02 0.191E+03 0.170E+02 0.246E+02 -.218E+01 0.385E+00 -.115E+00 -.301E-02 0.226E-02 -.163E-02
-.772E+02 -.292E+02 0.195E+02 0.765E+02 0.282E+02 -.260E+02 0.693E+00 0.101E+01 0.650E+01 -.527E-03 0.112E-02 -.206E-02
0.797E+02 -.499E+02 -.397E+02 -.811E+02 0.504E+02 0.404E+02 0.141E+01 -.494E+00 -.649E+00 0.102E-03 0.764E-03 -.197E-02
0.129E+03 -.910E+01 -.149E+02 -.131E+03 0.934E+01 0.145E+02 0.213E+01 -.247E+00 0.312E+00 0.917E-03 0.105E-02 -.211E-02
-.298E+02 -.876E+01 -.350E+02 0.295E+02 0.108E+02 0.389E+02 0.248E+00 -.200E+01 -.387E+01 -.381E-03 -.188E-03 -.118E-02
0.484E+02 0.296E+02 0.836E+01 -.492E+02 -.299E+02 -.736E+01 0.836E+00 0.301E+00 -.989E+00 0.513E-03 -.232E-02 -.129E-02
-.515E+02 -.614E+02 0.585E+02 0.521E+02 0.624E+02 -.581E+02 -.619E+00 -.977E+00 -.477E+00 0.238E-03 -.154E-02 -.154E-02
-.399E+02 -.483E+02 0.123E+02 0.392E+02 0.490E+02 -.818E+01 0.752E+00 -.698E+00 -.410E+01 -.177E-02 0.808E-03 -.887E-03
-.102E+03 -.793E+02 0.989E+02 0.104E+03 0.812E+02 -.990E+02 -.242E+01 -.185E+01 0.124E+00 -.108E-02 0.145E-03 0.567E-03
-.193E+02 -.185E+02 0.922E+02 0.201E+02 0.184E+02 -.928E+02 -.772E+00 0.617E-01 0.609E+00 -.127E-02 0.124E-03 0.105E-02
0.114E+03 0.445E+02 0.796E+02 -.115E+03 -.452E+02 -.800E+02 0.902E+00 0.693E+00 0.327E+00 -.681E-03 -.173E-02 0.136E-02
0.138E+03 0.830E+02 0.266E+02 -.141E+03 -.852E+02 -.264E+02 0.257E+01 0.226E+01 -.266E+00 -.139E-02 -.318E-02 0.145E-02
0.738E+02 0.293E+02 0.632E+02 -.726E+02 -.305E+02 -.668E+02 -.121E+01 0.116E+01 0.361E+01 0.310E-03 -.312E-02 0.153E-02
-.183E+02 -.441E+02 0.131E+02 0.173E+02 0.475E+02 -.176E+02 0.100E+01 -.342E+01 0.450E+01 -.765E-03 -.915E-04 0.248E-02
0.373E+02 -.158E+02 -.692E+02 -.390E+02 0.175E+02 0.749E+02 0.169E+01 -.175E+01 -.572E+01 0.137E-02 0.560E-03 0.758E-03
0.160E+03 0.214E+02 0.443E+01 -.163E+03 -.222E+02 -.595E+01 0.243E+01 0.733E+00 0.151E+01 0.264E-02 0.768E-03 0.118E-02
0.157E+03 0.152E+02 -.283E+02 -.158E+03 -.158E+02 0.281E+02 0.153E+01 0.607E+00 0.241E+00 0.247E-02 -.377E-03 0.164E-02
-.155E+02 -.387E+02 -.261E+02 0.173E+02 0.369E+02 0.188E+02 -.174E+01 0.179E+01 0.727E+01 0.553E-03 -.148E-04 0.279E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.875E+02 0.126E+03 -.170E+01 -.715E+00 -.866E+00 0.136E-02 0.305E-03 0.500E-03
-.144E+03 -.392E+02 -.993E+02 0.147E+03 0.389E+02 0.997E+02 -.228E+01 0.276E+00 -.344E+00 0.926E-03 0.107E-02 0.398E-03
0.232E+01 -.261E+02 -.159E+02 -.832E+01 0.295E+02 0.183E+02 0.599E+01 -.346E+01 -.244E+01 0.299E-02 -.146E-02 -.569E-03
0.370E+02 -.375E+02 0.104E+03 -.375E+02 0.380E+02 -.106E+03 0.470E+00 -.539E+00 0.261E+01 0.325E-02 -.721E-03 0.790E-03
0.971E+02 -.625E+02 0.127E+03 -.980E+02 0.634E+02 -.128E+03 0.886E+00 -.931E+00 0.110E+01 0.307E-02 -.188E-02 0.102E-02
0.311E+02 0.402E+02 0.480E+02 -.275E+02 -.441E+02 -.511E+02 -.363E+01 0.388E+01 0.305E+01 0.235E-02 -.139E-02 -.585E-03
-.168E+02 0.500E+02 -.114E+03 0.168E+02 -.498E+02 0.115E+03 0.350E-01 -.210E+00 -.916E+00 0.149E-02 -.108E-02 -.179E-02
-.758E+02 0.535E+02 -.946E+02 0.767E+02 -.543E+02 0.957E+02 -.979E+00 0.792E+00 -.114E+01 0.152E-02 -.949E-03 -.578E-03
0.550E+02 -.155E+01 0.407E+02 -.567E+02 0.425E+01 -.378E+02 0.165E+01 -.269E+01 -.282E+01 0.210E-02 -.177E-02 -.640E-03
0.825E+02 0.511E+02 0.433E+02 -.836E+02 -.516E+02 -.429E+02 0.110E+01 0.567E+00 -.401E+00 0.283E-02 -.746E-03 0.183E-03
-.304E+02 -.226E+02 0.200E+02 0.306E+02 0.235E+02 -.194E+02 -.160E+00 -.959E+00 -.674E+00 0.192E-02 -.101E-02 -.213E-03
0.393E+02 -.961E+01 0.205E+02 -.418E+02 0.114E+02 -.174E+02 0.243E+01 -.175E+01 -.308E+01 0.223E-02 -.591E-03 -.137E-02
-.116E+03 -.442E+02 -.429E+01 0.119E+03 0.463E+02 0.422E+01 -.266E+01 -.211E+01 0.690E-01 0.331E-02 0.137E-02 0.184E-02
-.794E+02 0.188E+02 -.183E+02 0.805E+02 -.185E+02 0.180E+02 -.107E+01 -.260E+00 0.352E+00 0.105E-02 0.120E-02 0.314E-02
0.583E+02 0.920E+02 0.366E+00 -.589E+02 -.927E+02 -.110E+01 0.571E+00 0.761E+00 0.738E+00 0.847E-03 0.746E-03 0.290E-02
0.139E+03 0.961E+02 0.387E+02 -.141E+03 -.979E+02 -.389E+02 0.239E+01 0.177E+01 0.198E+00 0.145E-03 -.105E-02 0.191E-02
-.719E+01 0.750E+02 0.326E+01 0.964E+01 -.773E+02 -.595E+01 -.245E+01 0.225E+01 0.269E+01 -.212E-03 0.117E-02 0.203E-02
-.524E+02 0.447E+02 -.423E+02 0.535E+02 -.476E+02 0.393E+02 -.118E+01 0.289E+01 0.293E+01 -.672E-03 0.146E-02 0.336E-02
-.191E+02 0.956E+00 -.745E+02 0.161E+02 0.437E+01 0.766E+02 0.297E+01 -.533E+01 -.211E+01 -.800E-03 0.137E-02 0.206E-02
0.766E+02 0.651E+02 0.534E+02 -.784E+02 -.667E+02 -.548E+02 0.177E+01 0.162E+01 0.148E+01 0.150E-02 0.125E-02 0.389E-02
0.715E+02 0.624E+02 0.146E+02 -.736E+02 -.632E+02 -.150E+02 0.209E+01 0.810E+00 0.333E+00 -.121E-02 0.302E-02 0.373E-02
-.751E+02 0.334E+02 -.643E+02 0.784E+02 -.400E+02 0.630E+02 -.327E+01 0.659E+01 0.134E+01 -.247E-02 0.658E-03 0.168E-02
-.144E+03 -.656E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.117E+01 -.875E+00 0.917E-03 0.367E-03 0.269E-02
-.155E+03 -.237E+02 -.147E+03 0.157E+03 0.238E+02 0.148E+03 -.256E+01 -.999E-01 -.147E+01 -.466E-03 0.246E-02 0.307E-02
-.475E+02 -.547E+02 0.333E+02 0.446E+02 0.546E+02 -.372E+02 0.299E+01 0.135E+00 0.391E+01 -.265E-02 0.776E-03 0.152E-02
0.665E+00 -.711E+02 -.462E+02 -.642E-02 0.723E+02 0.482E+02 -.660E+00 -.123E+01 -.202E+01 -.112E-02 0.484E-03 0.176E-02
0.118E+03 0.153E+01 0.129E+02 -.120E+03 -.261E+01 -.121E+02 0.202E+01 0.108E+01 -.763E+00 -.135E-02 0.817E-03 0.745E-03
-.222E+02 0.847E+01 0.833E+02 0.259E+02 -.120E+02 -.797E+02 -.370E+01 0.349E+01 -.362E+01 -.194E-02 0.148E-02 0.446E-03
-.839E+02 -.706E+02 0.156E+03 0.855E+02 0.712E+02 -.158E+03 -.161E+01 -.611E+00 0.142E+01 -.104E-02 0.278E-02 -.530E-03
-.135E+03 -.557E+02 0.683E+02 0.138E+03 0.555E+02 -.684E+02 -.319E+01 0.169E+00 0.128E+00 -.144E-02 0.164E-02 0.266E-02
0.411E+02 -.238E+02 0.553E+02 -.417E+02 0.282E+02 -.578E+02 0.564E+00 -.441E+01 0.248E+01 -.240E-02 0.263E-02 0.117E-02
0.951E+01 -.262E+02 -.194E+02 -.102E+02 0.278E+02 0.193E+02 0.700E+00 -.152E+01 0.440E-01 -.135E-02 0.159E-02 0.120E-02
-.758E+02 0.718E+01 0.111E+03 0.759E+02 -.631E+01 -.112E+03 -.810E-01 -.870E+00 0.138E+01 0.951E-03 0.438E-03 -.155E-02
-.154E+02 -.253E+02 0.967E+02 0.131E+02 0.293E+02 -.983E+02 0.230E+01 -.401E+01 0.157E+01 0.397E-03 0.322E-03 0.111E-02
-.132E+03 0.543E+02 0.167E+03 0.133E+03 -.550E+02 -.169E+03 -.889E+00 0.616E+00 0.296E+01 -.103E-03 -.192E-03 0.604E-04
-.105E+03 0.534E+02 0.800E+02 0.106E+03 -.541E+02 -.807E+02 -.520E+00 0.742E+00 0.719E+00 -.461E-03 0.660E-04 -.238E-02
-.453E+02 -.275E+01 -.801E+02 0.455E+02 0.243E+01 0.809E+02 -.218E+00 0.308E+00 -.825E+00 -.162E-02 0.119E-02 0.143E-03
0.237E+02 -.378E+02 -.136E+03 -.253E+02 0.387E+02 0.138E+03 0.161E+01 -.892E+00 -.268E+01 0.154E-03 -.402E-03 0.196E-05
-.177E+02 0.205E+02 -.453E+02 0.200E+02 -.242E+02 0.464E+02 -.226E+01 0.360E+01 -.112E+01 0.182E-02 -.101E-02 -.830E-03
-.288E+02 0.710E+02 0.372E+02 0.313E+02 -.740E+02 -.348E+02 -.255E+01 0.305E+01 -.233E+01 0.166E-02 -.227E-02 -.816E-03
0.407E+02 -.338E+02 0.623E+02 -.439E+02 0.388E+02 -.646E+02 0.316E+01 -.492E+01 0.234E+01 0.227E-02 -.115E-02 0.699E-03
0.659E+02 0.828E+02 0.157E+03 -.665E+02 -.844E+02 -.158E+03 0.611E+00 0.164E+01 0.114E+01 0.127E-02 -.140E-02 -.353E-02
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.484E+02 -.162E+03 0.100E+01 0.840E+00 0.175E+01 0.133E-02 -.101E-02 -.355E-02
0.186E+02 0.141E+02 0.299E+02 -.143E+02 -.196E+02 -.285E+02 -.432E+01 0.552E+01 -.133E+01 0.511E-03 0.270E-03 -.910E-03
-.865E+01 -.111E+03 -.662E+02 0.896E+01 0.112E+03 0.675E+02 -.313E+00 -.191E+01 -.128E+01 -.332E-05 -.332E-03 -.229E-03
-.449E+02 -.963E+02 -.717E+02 0.458E+02 0.970E+02 0.730E+02 -.927E+00 -.694E+00 -.138E+01 0.188E-02 -.123E-02 0.201E-02
0.633E+02 -.460E+01 0.322E+02 -.673E+02 0.652E+01 -.387E+02 0.405E+01 -.192E+01 0.649E+01 0.755E-03 -.213E-02 -.310E-03
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.188E+01 -.994E+00 -.189E+01 -.108E-02 -.215E-02 0.275E-03
0.108E+03 -.738E+02 -.425E+02 -.109E+03 0.745E+02 0.422E+02 0.975E+00 -.691E+00 0.336E+00 -.644E-03 -.187E-02 -.353E-03
0.450E+02 -.431E+02 0.298E+02 -.462E+02 0.440E+02 -.316E+02 0.129E+01 -.846E+00 0.179E+01 0.155E-02 -.621E-03 0.112E-02
-.272E+02 0.449E+02 0.584E+02 0.268E+02 -.447E+02 -.595E+02 0.311E+00 -.214E+00 0.110E+01 0.141E-02 -.353E-03 0.376E-03
-.610E+02 0.709E+02 0.537E+02 0.621E+02 -.714E+02 -.549E+02 -.107E+01 0.467E+00 0.123E+01 0.248E-02 -.232E-02 -.450E-03
0.108E+03 0.532E+01 0.642E+02 -.113E+03 -.516E+01 -.658E+02 0.492E+01 -.165E+00 0.153E+01 -.283E-02 0.160E-02 0.248E-03
-.129E+03 0.350E+02 -.940E+01 0.138E+03 -.362E+02 0.840E+01 -.824E+01 0.116E+01 0.101E+01 0.215E-02 -.232E-02 -.571E-02
-.407E+02 0.393E+02 0.505E+02 0.424E+02 -.409E+02 -.536E+02 -.177E+01 0.164E+01 0.308E+01 0.190E-02 -.101E-02 -.197E-02
0.824E+02 -.723E+02 -.121E+03 -.835E+02 0.747E+02 0.125E+03 0.108E+01 -.250E+01 -.472E+01 0.260E-02 0.462E-02 0.590E-02
-.969E+02 -.145E+02 0.731E+02 0.100E+03 0.135E+02 -.755E+02 -.352E+01 0.101E+01 0.237E+01 -.113E-02 0.133E-02 -.328E-02
0.704E+02 0.228E+01 -.743E+02 -.688E+02 -.379E+01 0.763E+02 -.160E+01 0.150E+01 -.202E+01 0.165E-02 0.102E-02 0.329E-02
0.310E+02 0.626E+02 0.117E+03 -.327E+02 -.643E+02 -.121E+03 0.172E+01 0.173E+01 0.355E+01 0.249E-02 -.991E-03 -.285E-02
-.282E+00 0.213E+02 -.135E+03 0.671E+00 -.218E+02 0.140E+03 -.394E+00 0.490E+00 -.541E+01 0.299E-02 0.374E-02 0.402E-02
0.114E+02 0.896E+02 0.833E+02 -.145E+02 -.965E+02 -.856E+02 0.306E+01 0.690E+01 0.234E+01 0.348E-02 0.578E-03 -.280E-02
0.652E+02 -.278E+02 0.682E+02 -.662E+02 0.284E+02 -.700E+02 0.104E+01 -.594E+00 0.176E+01 0.248E-03 -.186E-03 0.583E-03
0.134E+03 0.864E+01 0.207E+02 -.159E+03 -.237E+02 0.925E+01 0.247E+02 0.150E+02 -.300E+02 -.285E-02 -.882E-02 0.114E-01
0.634E+02 0.173E+03 -.168E+03 -.830E+02 -.223E+03 0.180E+03 0.196E+02 0.499E+02 -.123E+02 -.143E-01 -.318E-03 -.255E-02
0.723E+02 -.186E+03 0.237E+03 -.828E+02 0.227E+03 -.272E+03 0.105E+02 -.412E+02 0.350E+02 -.659E-02 -.388E-03 0.183E-02
-.273E+02 0.284E+03 -.140E+03 0.365E+02 -.328E+03 0.175E+03 -.915E+01 0.433E+02 -.345E+02 0.218E-02 -.971E-02 -.185E-01
-.169E+03 -.276E+03 0.213E+02 0.183E+03 0.330E+03 -.288E+02 -.139E+02 -.534E+02 0.744E+01 -.293E-03 0.306E-02 0.830E-04
-.641E+02 -.228E+02 0.104E+03 0.842E+02 0.351E+02 -.142E+03 -.201E+02 -.124E+02 0.374E+02 -.331E-02 0.197E-02 -.707E-02
-.103E+03 0.247E+03 -.118E+03 0.131E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.161E+02 0.832E-02 -.364E-02 -.900E-02
0.158E+03 -.622E+02 0.176E+03 -.196E+03 0.788E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 0.238E-02 -.231E-02 0.624E-03
-.117E+03 0.816E+02 -.250E+03 0.159E+03 -.993E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.376E-02 0.656E-02 0.598E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.910E+01 -.278E-02 0.486E-02 0.112E-01
-.156E+03 -.258E+02 -.142E+03 0.187E+03 0.179E+02 0.170E+03 -.311E+02 0.792E+01 -.278E+02 0.806E-02 -.536E-02 0.923E-04
-.242E+02 0.216E+03 0.105E+02 -.240E+01 -.262E+03 -.204E+02 0.266E+02 0.461E+02 0.990E+01 -.643E-03 -.601E-02 -.884E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.346E+02 0.227E+02 -.617E-02 0.817E-02 -.168E-04
0.345E+03 0.132E+03 0.761E+01 -.395E+03 -.152E+03 0.228E+01 0.501E+02 0.200E+02 -.991E+01 0.859E-02 -.108E-01 0.492E-02
-.252E+03 -.997E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.394E+01 -.410E+02 -.633E-02 0.179E-02 0.869E-02
-.213E+03 -.567E+02 -.192E+03 0.234E+03 0.830E+02 0.217E+03 -.210E+02 -.263E+02 -.247E+02 -.151E-02 0.461E-02 0.101E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.131E+02 0.951E-02 -.209E-02 0.851E-03
-.111E+03 -.661E+02 0.196E+03 0.155E+03 0.914E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 0.435E-02 -.393E-02 -.408E-02
0.218E+03 0.158E+03 0.162E+02 -.268E+03 -.177E+03 -.693E+01 0.506E+02 0.186E+02 -.929E+01 0.205E-02 0.480E-02 0.202E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 -.553E-02 -.177E-02 0.852E-02
0.113E+03 -.983E+02 -.972E+02 -.122E+03 0.126E+03 0.130E+03 0.840E+01 -.276E+02 -.332E+02 0.622E-03 -.629E-02 -.640E-03
0.219E+03 0.533E+02 -.135E+03 -.244E+03 -.638E+02 0.181E+03 0.255E+02 0.105E+02 -.455E+02 -.289E-02 0.101E-01 -.145E-01
-.227E+03 0.105E+03 0.315E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.371E+02 0.669E-02 -.177E-02 0.258E-02
0.883E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.412E+02 -.191E-02 0.946E-02 0.797E-02
-.106E+02 0.829E+02 0.274E+03 0.173E+02 -.824E+02 -.330E+03 -.675E+01 -.470E+00 0.559E+02 0.348E-02 -.894E-02 -.303E-02
-.103E+02 -.423E+02 0.212E+01 0.106E+02 0.478E+02 -.439E+01 -.203E+00 -.556E+01 0.228E+01 -.314E-03 0.530E-03 -.181E-03
-.432E+01 0.563E+02 -.475E+02 0.380E+01 -.617E+02 0.500E+02 0.512E+00 0.536E+01 -.244E+01 -.485E-03 -.726E-03 -.482E-03
-.421E+02 -.143E+02 0.544E+02 0.455E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.455E+01 0.770E-03 0.440E-03 -.667E-03
-.242E+02 -.427E+02 0.186E+02 0.280E+02 0.471E+02 -.182E+02 -.383E+01 -.441E+01 -.447E+00 0.375E-03 0.589E-03 0.595E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.115E+01 -.435E+01 -.464E-03 -.642E-03 0.472E-03
0.564E+02 0.469E+02 -.259E+01 -.604E+02 -.512E+02 0.203E+01 0.393E+01 0.427E+01 0.558E+00 -.366E-03 -.504E-03 -.422E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.361E+01 0.431E+01 0.180E+01 0.558E-04 -.294E-03 0.410E-03
-.639E+02 -.510E+01 -.120E+01 0.697E+02 0.529E+01 0.174E+01 -.585E+01 -.190E+00 -.530E+00 0.171E-03 -.434E-03 -.474E-03
0.289E+02 -.353E+02 -.111E+02 -.322E+02 0.395E+02 0.134E+02 0.337E+01 -.421E+01 -.225E+01 -.153E-03 -.319E-03 -.104E-03
0.440E+02 0.104E+01 0.174E+02 -.498E+02 -.185E+01 -.174E+02 0.579E+01 0.812E+00 0.864E-02 0.433E-04 -.488E-03 0.362E-03
0.399E+02 -.227E+02 0.225E+01 -.441E+02 0.261E+02 -.480E+01 0.416E+01 -.335E+01 0.254E+01 -.292E-03 0.430E-05 0.470E-03
-.237E+02 0.310E+02 -.249E+02 0.280E+02 -.343E+02 0.274E+02 -.428E+01 0.329E+01 -.251E+01 0.514E-03 -.173E-03 0.228E-03
-.259E+01 0.382E+02 -.614E+02 0.273E+01 -.427E+02 0.654E+02 -.136E+00 0.449E+01 -.398E+01 0.448E-03 0.270E-03 0.170E-03
-.432E+02 0.233E+02 -.558E+02 0.473E+02 -.235E+02 0.600E+02 -.408E+01 0.242E+00 -.415E+01 0.599E-04 0.623E-03 -.541E-03
0.325E+02 -.247E+02 0.331E+02 -.328E+02 0.294E+02 -.368E+02 0.280E+00 -.470E+01 0.371E+01 0.417E-04 0.129E-03 0.455E-03
0.405E+02 -.272E+02 0.346E+02 -.449E+02 0.278E+02 -.386E+02 0.438E+01 -.597E+00 0.393E+01 -.118E-03 0.427E-03 0.938E-03
-.562E+02 0.221E+01 0.156E+02 0.605E+02 -.359E+01 -.193E+02 -.434E+01 0.137E+01 0.370E+01 -.790E-03 0.420E-03 -.441E-03
-.710E+02 -.900E+01 -.118E+02 0.766E+02 0.920E+01 0.134E+02 -.560E+01 -.198E+00 -.166E+01 -.595E-03 0.426E-03 -.573E-03
0.452E+02 -.285E+02 -.233E+02 -.495E+02 0.300E+02 0.269E+02 0.432E+01 -.156E+01 -.356E+01 0.103E-03 0.245E-05 -.461E-03
0.751E+02 -.190E+01 0.964E+01 -.807E+02 0.152E+01 -.113E+02 0.560E+01 0.382E+00 0.167E+01 0.332E-03 0.340E-04 -.560E-03
-.519E+02 -.368E+02 0.302E+02 0.566E+02 0.404E+02 -.305E+02 -.469E+01 -.361E+01 0.278E+00 -.307E-03 0.121E-03 0.143E-03
0.484E+02 0.328E+02 -.620E+01 -.531E+02 -.364E+02 0.643E+01 0.468E+01 0.362E+01 -.237E+00 -.123E-03 -.482E-03 -.290E-03
0.655E+02 0.179E+02 0.125E+02 -.697E+02 -.201E+02 -.163E+02 0.417E+01 0.217E+01 0.375E+01 0.519E-03 0.742E-04 0.186E-03
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.237E+00 -.156E+01 0.434E-03 -.171E-03 0.494E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 -.354E-03 -.184E-03 -.267E-03
-.710E+02 -.833E+01 -.314E+02 0.768E+02 0.809E+01 0.301E+02 -.576E+01 0.231E+00 0.133E+01 -.194E-03 0.282E-03 0.112E-03
0.117E+02 -.695E+01 0.420E+02 -.110E+02 0.724E+01 -.479E+02 -.747E+00 -.290E+00 0.589E+01 0.131E-02 -.371E-03 0.715E-04
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.281E+01 0.332E+01 0.369E-03 -.208E-03 -.569E-03
-.177E+01 0.146E+02 -.592E+02 0.132E+01 -.144E+02 0.649E+02 0.454E+00 -.223E+00 -.569E+01 0.252E-03 -.157E-03 -.156E-03
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.320E+01 0.356E-03 -.161E-03 -.456E-04
-.402E+02 -.251E+02 -.959E+01 0.449E+02 0.287E+02 0.969E+01 -.474E+01 -.359E+01 -.891E-01 0.552E-03 0.368E-03 0.349E-03
0.556E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.487E+01 0.337E+01 0.963E-01 -.183E-03 -.384E-03 0.280E-03
0.413E+02 0.309E+02 0.386E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.243E+01 -.148E-03 0.494E-03 0.755E-03
0.478E+02 0.295E+02 0.112E+02 -.537E+02 -.296E+02 -.121E+02 0.589E+01 0.337E-01 0.826E+00 -.332E-03 0.706E-03 0.839E-03
-.457E+02 -.330E+02 -.477E+02 0.485E+02 0.373E+02 0.505E+02 -.281E+01 -.427E+01 -.280E+01 -.725E-03 0.255E-04 0.148E-03
-.680E+02 -.683E+01 -.523E+02 0.737E+02 0.615E+01 0.538E+02 -.575E+01 0.659E+00 -.155E+01 -.304E-03 0.110E-02 0.665E-03
0.640E+01 -.261E+02 -.576E+02 -.810E+01 0.277E+02 0.628E+02 0.171E+01 -.164E+01 -.518E+01 -.437E-03 0.160E-03 0.152E-03
0.733E+02 0.116E+02 -.119E+00 -.790E+02 -.124E+02 0.125E+01 0.573E+01 0.800E+00 -.113E+01 0.188E-03 -.856E-04 -.224E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.152E+01 -.248E+01 0.515E+01 -.496E-03 0.121E-03 -.104E-03
-.411E+02 -.185E+02 0.138E+02 0.468E+02 0.196E+02 -.148E+02 -.576E+01 -.111E+01 0.983E+00 -.161E-03 0.189E-03 0.552E-03
-.405E+02 0.217E+02 0.636E+02 0.428E+02 -.231E+02 -.688E+02 -.230E+01 0.135E+01 0.526E+01 0.152E-04 -.141E-03 0.753E-04
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 -.275E-04 0.575E-03 -.171E-03
0.230E+02 0.498E+02 0.550E+02 -.230E+02 -.549E+02 -.580E+02 0.478E-01 0.504E+01 0.300E+01 0.575E-03 0.449E-03 -.130E-03
0.381E+02 0.216E+02 0.614E+02 -.417E+02 -.223E+02 -.660E+02 0.353E+01 0.626E+00 0.463E+01 0.847E-03 -.358E-03 -.454E-03
0.175E-01 -.463E+02 -.372E+02 -.133E+00 0.514E+02 0.401E+02 0.121E+00 -.507E+01 -.295E+01 0.136E-03 -.421E-03 -.242E-03
-.276E+02 -.339E+02 -.468E+02 0.309E+02 0.344E+02 0.516E+02 -.334E+01 -.471E+00 -.477E+01 -.505E-05 -.364E-03 0.116E-03
0.378E+02 -.162E+02 -.447E+02 -.398E+02 0.176E+02 0.501E+02 0.207E+01 -.136E+01 -.535E+01 -.691E-04 -.690E-03 -.318E-03
0.439E+02 -.294E+02 -.180E+02 -.487E+02 0.325E+02 0.184E+02 0.483E+01 -.309E+01 -.428E+00 -.314E-03 -.599E-03 0.108E-03
-.143E+02 0.261E+02 0.248E+02 0.165E+02 -.277E+02 -.299E+02 -.221E+01 0.152E+01 0.507E+01 0.470E-03 -.257E-03 0.546E-03
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.464E+00 0.961E-04 -.262E-03 0.699E-04
0.561E+02 0.237E+01 0.318E+02 -.616E+02 -.422E+01 -.361E+02 0.557E+01 0.185E+01 0.432E+01 0.197E-03 0.706E-03 0.782E-03
0.932E+01 -.179E+02 0.176E+02 -.122E+02 0.198E+02 -.224E+02 0.291E+01 -.182E+01 0.486E+01 0.590E-04 -.238E-04 -.406E-04
-----------------------------------------------------------------------------------------------
0.786E+01 0.489E+01 0.606E+02 -.442E-12 0.426E-13 0.193E-11 -.793E+01 -.492E+01 -.606E+02 0.405E-01 -.130E-01 0.380E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60551 6.02102 11.88600 0.001972 -0.008826 0.005540
0.29928 6.72054 12.48643 -0.006596 -0.018404 0.003926
0.38455 7.99545 11.90956 -0.015004 -0.004249 -0.011385
12.77560 8.10994 10.87730 -0.010457 -0.006311 -0.006659
1.30618 8.93904 12.34698 0.004098 -0.003745 0.005139
2.11898 8.52327 13.39503 0.004272 0.008846 0.000080
2.04647 7.20625 0.48391 0.012577 -0.003166 0.023845
1.14051 6.25298 0.03521 -0.002286 0.000426 -0.001069
2.89716 7.17676 1.70238 0.004106 0.007269 0.014321
3.01250 9.31999 0.76610 0.004881 0.006529 0.006702
3.65799 9.07593 3.13429 -0.007747 0.001021 0.002801
4.59302 10.09999 3.27508 -0.006004 -0.004023 -0.003480
4.67751 10.81401 4.47182 0.001758 0.006251 0.005857
3.82184 10.48564 5.52150 0.003040 0.004848 -0.001970
2.89284 9.44479 5.38954 0.010564 0.014592 -0.009251
2.81170 8.74141 4.20110 0.002104 0.012083 -0.000914
4.46636 12.29184 7.04347 -0.005296 0.001607 -0.000701
5.85458 12.39553 7.07887 0.010983 -0.000212 -0.002166
6.43647 0.05256 7.62367 -0.002431 0.009691 0.005545
5.62698 1.06006 8.15236 0.000818 0.006362 0.004738
4.23411 0.96233 8.07443 0.001993 0.008403 0.001275
3.65978 13.31264 7.53458 0.006365 0.007302 -0.000257
7.18257 2.08717 9.85081 -0.003027 0.000415 0.005488
7.30065 3.45754 10.42342 0.004401 -0.016701 -0.001195
6.33950 4.27053 9.81546 -0.005077 -0.001509 -0.007486
5.65318 3.47252 8.77566 0.000318 0.001199 -0.000650
6.13369 5.60076 10.17096 0.005667 -0.005222 -0.001789
7.00794 6.08420 11.13670 -0.002015 0.010853 -0.005762
7.98868 5.27844 11.72004 0.010318 -0.000822 0.004786
8.15991 3.93457 11.40780 -0.008831 -0.001950 -0.007140
8.84152 6.13207 12.57503 0.005636 0.001714 0.002029
7.19981 7.47724 11.62453 -0.000081 0.002034 -0.003857
9.26187 8.59108 12.57420 0.000189 -0.001606 -0.003877
10.26470 8.49913 0.07816 -0.004459 0.000894 -0.005120
11.25386 9.47321 0.10999 0.007308 -0.001810 0.009128
11.22462 10.56366 12.67492 -0.001214 -0.004800 -0.003999
10.19034 10.66658 11.74505 -0.000022 -0.003047 -0.002376
9.21109 9.67994 11.68894 -0.004400 0.005011 -0.013111
12.58044 11.97268 0.45697 0.002699 0.000173 0.003034
0.44924 12.10594 0.83263 0.008565 -0.001250 0.010306
0.76876 12.50683 2.13623 -0.003613 0.002848 0.014859
13.20925 12.80897 3.02907 0.002575 -0.003091 0.005860
11.87519 12.78184 2.59828 0.007648 0.004166 0.011995
11.55616 12.35057 1.32695 0.001899 -0.001988 0.006129
12.55694 12.33461 5.32634 -0.001177 0.001232 0.000060
12.61106 13.05084 6.60629 -0.006053 0.005853 0.001926
0.19416 0.49999 6.50578 0.000604 0.004265 -0.009455
0.67709 0.54971 5.07996 -0.008150 -0.008208 -0.011754
0.61313 1.19250 7.63919 -0.000551 -0.000796 0.012848
13.31552 0.98994 8.79039 0.011744 0.005967 -0.000686
12.15156 0.22588 8.76677 0.006191 0.010858 0.014902
11.78732 12.91214 7.71232 0.003148 0.002950 -0.010090
11.45598 0.33407 10.06230 0.005790 0.006604 0.012047
0.04693 1.51584 10.20653 0.023419 -0.022082 -0.002402
11.92330 1.50210 12.22177 0.000739 -0.001705 -0.002273
10.57375 1.51763 12.62096 -0.002003 -0.004696 -0.006351
10.20874 1.93231 0.41883 -0.004929 -0.000183 0.003567
11.17971 2.39915 1.30625 0.003647 -0.001329 -0.002893
12.52504 2.36406 0.93054 0.000453 -0.000807 0.005339
12.89807 1.92444 13.14595 -0.005224 -0.002790 -0.002883
9.78594 3.39330 3.07088 -0.004939 0.007008 -0.006587
8.83492 4.03765 2.27225 -0.000050 -0.001626 -0.012797
7.77005 4.72207 2.86539 -0.008383 0.003013 0.001833
7.64341 4.76760 4.25254 0.002923 -0.003781 -0.001746
8.58985 4.10555 5.04830 -0.003324 -0.000254 0.000454
9.64916 3.41872 4.46733 0.000134 0.002301 -0.006220
5.40876 5.39505 5.42306 -0.008128 -0.000241 -0.002894
5.13470 6.53560 6.37266 -0.010504 0.006022 0.006920
6.24509 7.38815 6.36382 0.002360 -0.006531 -0.008399
7.18826 6.89893 5.33394 -0.000102 0.001406 0.001360
6.39206 8.46822 7.23158 -0.010451 -0.002746 -0.000313
5.32243 8.67836 8.09083 0.006124 -0.002031 -0.007611
4.16698 7.89532 8.05012 -0.003238 0.002870 0.001945
4.04135 6.79158 7.20250 0.000910 0.000495 -0.005542
3.16510 8.52146 8.96157 0.002910 -0.001545 -0.001634
5.12577 9.77783 9.06661 -0.003542 0.003388 -0.000580
3.06461 10.81213 10.03933 0.000024 -0.006491 -0.002400
1.70022 10.96786 9.77001 -0.005329 -0.006251 -0.005609
1.03021 12.13543 10.12578 0.008782 -0.008714 -0.003040
1.73387 13.21382 10.66861 -0.000320 0.005670 0.000740
3.06426 13.01617 11.05374 -0.002859 0.000363 -0.002200
3.72293 11.82023 10.76642 -0.008265 -0.011473 -0.008381
1.49290 3.66878 10.06475 0.017859 -0.005216 -0.007358
0.09444 3.08919 10.21677 -0.001615 -0.002259 0.016598
12.56943 3.61452 9.23098 -0.002275 -0.004924 0.002631
12.96758 4.32427 8.15074 -0.004009 0.002000 -0.004640
0.90531 4.55083 7.87192 0.004020 -0.006578 -0.002322
1.86167 4.20902 8.76525 -0.002659 -0.003734 -0.003261
11.07915 5.88556 7.94669 0.008912 -0.008834 -0.000442
10.87262 7.01237 7.03311 0.009630 -0.012878 -0.010617
11.51600 6.72749 5.81937 -0.009926 0.009381 -0.004424
12.30090 5.48266 6.00343 0.000372 -0.006659 -0.003643
11.39160 7.55327 4.70515 -0.002108 -0.003367 -0.005326
10.63535 8.69956 4.92253 -0.007547 0.010520 0.010811
10.11495 9.03145 6.17582 0.004839 -0.008334 0.005319
10.19142 8.19492 7.27672 -0.005188 0.007726 0.000939
9.33835 10.27836 6.05406 0.003506 -0.004749 -0.002367
10.10055 9.68284 3.94512 -0.005367 0.003175 0.010499
8.61782 11.70925 4.17449 -0.001056 -0.004026 -0.000017
7.82164 11.59540 3.03096 -0.000979 0.002802 0.007435
7.02521 12.66532 2.62310 0.006240 0.000506 0.012611
7.03004 0.37970 3.33957 -0.000541 0.006666 -0.006207
7.87059 0.50605 4.45064 -0.001908 0.007074 0.000916
8.66604 12.91744 4.88126 -0.003284 0.002430 -0.001697
5.58164 1.73596 1.94711 0.002422 -0.000682 -0.003695
4.39350 2.46353 2.05249 -0.002343 0.007361 0.011243
3.75065 2.87269 0.88743 -0.002308 0.003630 -0.003520
4.27471 2.58368 13.10262 -0.001177 -0.002134 0.000576
5.45930 1.85169 13.02180 -0.007216 0.002207 0.002619
6.13287 1.41761 0.70419 -0.004003 0.005932 -0.012686
12.06424 6.91333 10.97042 0.003385 -0.002204 0.004431
3.39434 8.49656 1.86115 -0.002435 0.006044 -0.003235
6.18684 2.17207 8.84152 0.002889 -0.000054 0.008462
8.40307 7.46953 12.37628 -0.000113 -0.002269 -0.006783
13.38856 13.02920 4.42852 0.002354 -0.003520 -0.009278
12.28183 1.07762 10.90665 -0.005023 0.002129 0.000794
6.72062 5.64659 4.91352 -0.006711 0.004343 0.003363
3.76769 9.68805 9.50037 -0.001877 0.001977 0.000219
12.04477 5.04977 7.34822 0.005885 -0.004582 -0.004439
9.31345 10.59239 4.69187 -0.012285 0.013147 0.003339
3.78326 11.11855 6.73980 0.005432 0.005738 -0.001095
12.18289 4.89816 12.12926 -0.002410 -0.021572 0.004941
12.53045 9.01459 10.09158 0.011842 0.009144 0.005828
3.10049 6.24711 2.46806 -0.011990 -0.003640 0.000750
3.31936 10.49292 0.62433 0.006985 0.019562 0.001422
12.25375 11.50910 12.67223 0.009769 -0.001388 0.002222
7.76559 1.07288 10.19206 -0.003960 -0.004344 0.006817
4.79608 3.84888 7.98785 -0.002570 -0.001767 -0.002495
9.76048 5.77070 13.29227 0.010080 0.000397 0.003318
6.48484 8.44616 11.41752 0.003161 0.006791 -0.007781
10.93173 2.77624 2.61932 -0.000851 0.002780 -0.003367
11.94653 11.30109 5.08801 -0.005500 -0.008202 -0.005509
1.50723 1.28344 4.57551 -0.001115 -0.004746 0.012973
10.34541 13.34511 10.34738 0.003179 0.002635 -0.017019
2.25375 3.74497 11.03589 0.009378 0.000909 -0.001478
1.23349 1.03154 10.84302 -0.006530 -0.002928 -0.003089
4.70659 4.44909 5.13307 0.003572 -0.006161 -0.008724
8.18331 7.45808 4.89350 -0.008368 -0.003271 0.006482
2.02600 8.12223 9.17503 0.012453 -0.002475 -0.007019
5.93947 10.61602 9.40818 -0.005957 0.001457 -0.002833
6.20134 1.45105 3.15007 0.005191 0.001682 0.004465
10.53012 5.67888 9.02783 0.003894 0.009168 -0.010884
13.05104 4.92109 5.22452 0.001427 -0.010142 -0.001992
8.78146 10.89371 6.96006 -0.003813 0.005910 0.000417
10.23685 9.70260 2.73652 0.008805 -0.007218 0.013053
1.34557 9.94609 11.93909 0.008520 0.016871 0.003175
1.04738 5.26596 0.48829 -0.005601 -0.007671 0.005380
5.23106 10.36965 2.43604 -0.006558 -0.007586 -0.000427
5.38814 11.63287 4.56580 0.004941 0.005154 0.001597
2.21380 9.22624 6.21402 -0.000631 0.013057 0.008467
2.07063 7.95058 4.08775 -0.004949 -0.000717 -0.001372
6.49978 11.59131 6.73244 0.001886 0.000331 -0.005060
7.52049 0.10713 7.71104 -0.004464 0.003128 0.009479
3.60746 1.74242 8.50025 0.004842 0.004579 0.009051
2.58205 13.17092 7.52893 0.002033 0.000337 -0.004022
5.37027 6.21917 9.70210 -0.000672 0.004355 -0.007746
8.93862 3.32692 11.86820 0.004683 -0.004585 0.005923
10.28766 7.69002 0.79996 -0.004217 -0.006638 -0.002746
12.02867 9.42799 0.87355 0.001944 -0.000586 0.008225
10.14605 11.51553 11.06562 0.004584 -0.004110 0.001833
8.40958 9.77070 10.95665 0.004250 -0.009144 -0.007968
1.24757 11.84717 0.13733 0.001477 -0.005511 -0.003973
1.81209 12.54167 2.45310 -0.015466 -0.001174 -0.001668
11.07672 13.07600 3.27908 0.005693 0.000541 0.000776
10.51681 12.28096 1.01035 -0.008332 -0.000923 -0.002160
1.47786 1.85354 7.60507 0.001243 0.002703 0.010160
10.92488 12.24439 7.74551 -0.008498 -0.006932 -0.004656
9.80625 1.14387 11.94571 -0.000963 -0.004379 -0.003310
9.16070 1.89303 0.71436 -0.002030 0.002145 -0.002644
13.28548 2.68337 1.64523 -0.007339 -0.000338 0.002865
0.48603 1.88707 12.89189 -0.010940 -0.006766 0.002335
8.96283 4.07283 1.19371 -0.007040 -0.000659 -0.001791
7.05239 5.25450 2.23910 -0.000546 0.002308 0.011357
8.50276 4.15205 6.13609 -0.002115 0.005779 0.006744
10.39856 2.91532 5.08026 0.000463 0.001041 -0.005682
7.26694 9.11772 7.23944 0.000959 0.006114 0.004692
3.14449 6.17624 7.18569 0.001514 -0.003704 -0.008245
1.12353 10.16800 9.31272 0.004893 -0.002764 -0.005851
13.43146 12.15863 9.96670 -0.004490 -0.003754 -0.002713
3.59219 0.34712 11.53708 0.008131 0.000641 0.002962
4.76271 11.70244 11.05966 -0.004439 -0.010325 -0.008953
13.23328 3.38498 11.22766 0.008436 0.003568 -0.008108
11.51288 3.44811 9.43476 -0.006909 -0.004809 0.004154
1.17709 5.02839 6.93010 -0.000875 -0.005088 -0.001597
2.91429 4.42518 8.58670 -0.005812 -0.004302 -0.001869
11.82151 7.30470 3.73430 0.004248 -0.010187 0.005241
9.74069 8.43855 8.23932 0.001722 0.004999 -0.007123
7.80088 10.65620 2.47876 -0.005103 0.003773 -0.003106
6.36846 12.55099 1.76210 -0.000593 0.002144 0.004503
7.85423 1.44255 5.00403 0.006052 0.005454 0.006252
9.29797 13.00795 5.76266 -0.004606 0.009093 -0.006855
4.00850 2.71165 3.04266 -0.006648 0.009509 -0.002432
2.83146 3.45560 0.96430 0.001894 0.001661 0.000794
5.87685 1.57325 12.05408 -0.003640 -0.002510 -0.001919
7.06995 0.86779 0.62803 -0.002031 0.003058 -0.005486
11.28094 6.65958 10.35938 0.012139 -0.001617 0.007463
3.75465 2.90701 12.20304 -0.002086 -0.003725 0.001440
-----------------------------------------------------------------------------------
total drift: -0.026588 -0.040874 0.033780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4903726356 eV
energy without entropy= -1428.5389951229 energy(sigma->0) = -1428.50658013
d Force = 0.4576689E-03[ 0.327E-03, 0.588E-03] d Energy = 0.4664860E-03-0.882E-05
d Force =-0.6111706E+00[-0.611E+00,-0.611E+00] d Ewald =-0.6111702E+00-0.342E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000466 1 .order -0.000458 -0.000588 -0.000327
(g-gl).g = 0.190E-02 g.g = 0.212E-02 gl.gl = 0.195E-02
g(Force) = 0.212E-02 g(Stress)= 0.000E+00 ortho = 0.138E-04
gamma = 0.97261
trial = 0.27618
opt step = 0.62217 (harmonic = 0.62217) maximal distance =0.00179793
next E = -1428.490569 (d E = -0.00066)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1420060E-04 (-0.1202510E-01)
number of electron 692.0000038 magnetization
augmentation part 29.5073163 magnetization
free energy = -0.142849039373E+04 energy without entropy= -0.142853904701E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1970790E-03 (-0.2558055E-03)
number of electron 692.0000038 magnetization
augmentation part 29.5072696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
0.9951
free energy = -0.142849059081E+04 energy without entropy= -0.142853930531E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1083788E-04 (-0.7911511E-05)
number of electron 692.0000038 magnetization
augmentation part 29.5072690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
0.9908 1.9906
free energy = -0.142849057997E+04 energy without entropy= -0.142853930522E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1470020E-05 (-0.2774313E-05)
number of electron 692.0000038 magnetization
augmentation part 29.5072690 magnetization
free energy = -0.142849057850E+04 energy without entropy= -0.142853933956E+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 -57.1246 2 -55.2127 3 -55.2321 4 -57.1492 5 -55.0722
6 -55.2790 7 -55.2980 8 -55.1807 9 -57.2202 10 -57.2371
11 -55.3388 12 -54.4207 13 -54.3006 14 -55.8562 15 -54.3567
16 -54.4706 17 -55.6714 18 -54.2477 19 -54.3484 20 -55.3965
21 -54.3986 22 -54.2363 23 -57.4088 24 -55.5176 25 -55.5156
26 -57.4536 27 -55.4165 28 -55.5226 29 -55.4861 30 -55.3339
31 -57.3815 32 -57.4328 33 -55.3062 34 -54.1095 35 -54.0580
36 -55.4172 37 -53.8643 38 -54.1275 39 -55.5629 40 -54.1282
41 -54.2982 42 -55.2477 43 -54.2560 44 -54.1133 45 -57.2945
46 -55.3216 47 -55.4033 48 -57.2912 49 -55.2704 50 -55.4758
51 -55.2450 52 -55.1899 53 -56.9330 54 -57.4827 55 -55.3651
56 -54.1943 57 -54.2823 58 -55.6914 59 -54.1693 60 -54.2652
61 -55.9707 62 -54.3713 63 -54.5515 64 -55.3983 65 -54.6556
66 -54.4997 67 -57.2064 68 -55.3809 69 -55.3805 70 -57.2709
71 -55.2204 72 -55.3249 73 -55.3714 74 -55.3020 75 -57.3125
76 -57.1607 77 -55.3007 78 -54.1587 79 -54.2116 80 -55.7384
81 -54.1259 82 -54.1808 83 -56.4341 84 -55.0059 85 -55.0007
86 -56.0168 87 -55.1669 88 -54.6041 89 -57.8521 90 -55.5844
91 -55.5878 92 -57.6972 93 -55.3965 94 -55.4248 95 -55.4050
96 -55.3867 97 -57.3325 98 -57.2775 99 -55.4325 100 -54.5315
101 -54.4222 102 -55.8501 103 -54.3034 104 -54.5095 105 -55.4510
106 -53.7806 107 -53.8431 108 -53.6424 109 -53.9728 110 -54.0384
111 -70.2523 112 -70.5944 113 -70.8920 114 -70.8512 115 -70.6732
116 -70.5499 117 -70.5838 118 -70.6807 119 -71.1679 120 -70.7823
121 -77.2480 122 -75.8180 123 -75.7927 124 -75.9192 125 -75.9747
126 -76.8480 127 -76.0810 128 -76.1730 129 -76.1238 130 -76.1364
131 -77.2874 132 -76.0757 133 -75.9266 134 -75.5156 135 -75.7419
136 -77.1755 137 -75.8341 138 -76.0046 139 -75.9961 140 -75.8656
141 -77.1230 142 -76.6739 143 -76.4247 144 -76.0542 145 -75.9711
146 -37.9407 147 -38.0907 148 -37.6058 149 -37.6147 150 -37.7394
151 -37.7476 152 -37.4625 153 -37.4895 154 -37.7303 155 -37.6319
156 -38.3914 157 -38.1968 158 -37.2714 159 -37.3961 160 -36.9377
161 -37.2615 162 -37.3159 163 -37.4039 164 -37.5598 165 -37.4239
166 -38.2688 167 -38.1040 168 -37.2316 169 -37.7043 170 -37.3933
171 -37.4204 172 -37.6037 173 -37.7092 174 -38.0193 175 -37.8512
176 -38.1586 177 -38.2480 178 -37.2532 179 -37.6623 180 -37.3596
181 -37.1893 182 -37.8500 183 -38.0889 184 -38.1663 185 -37.7289
186 -38.3147 187 -38.3497 188 -37.6888 189 -37.7360 190 -37.5841
191 -37.8008 192 -36.8728 193 -37.0337 194 -37.3306 195 -37.5687
196 -39.8341 197 -36.8018
E-fermi : -0.3771 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9652 2.00000
2 -22.6486 2.00000
3 -22.6330 2.00000
4 -22.6039 2.00000
5 -22.5922 2.00000
6 -22.5549 2.00000
7 -22.5538 2.00000
8 -22.5222 2.00000
9 -22.4412 2.00000
10 -22.4242 2.00000
11 -22.3777 2.00000
12 -22.3711 2.00000
13 -22.3266 2.00000
14 -22.2650 2.00000
15 -22.2030 2.00000
16 -22.0851 2.00000
17 -22.0675 2.00000
18 -21.9649 2.00000
19 -21.9132 2.00000
20 -21.8680 2.00000
21 -21.8574 2.00000
22 -21.8394 2.00000
23 -21.7771 2.00000
24 -21.7176 2.00000
25 -21.4797 2.00000
26 -20.2640 2.00000
27 -19.9215 2.00000
28 -19.8646 2.00000
29 -19.8602 2.00000
30 -19.7469 2.00000
31 -19.7083 2.00000
32 -19.7011 2.00000
33 -19.6708 2.00000
34 -19.6264 2.00000
35 -19.3587 2.00000
36 -18.1504 2.00000
37 -18.0764 2.00000
38 -17.9477 2.00000
39 -17.9092 2.00000
40 -17.7279 2.00000
41 -17.2690 2.00000
42 -17.1090 2.00000
43 -17.0910 2.00000
44 -16.9592 2.00000
45 -16.8793 2.00000
46 -16.8200 2.00000
47 -16.7445 2.00000
48 -16.6668 2.00000
49 -16.5675 2.00000
50 -16.3903 2.00000
51 -16.0036 2.00000
52 -15.9307 2.00000
53 -15.8373 2.00000
54 -15.7297 2.00000
55 -15.5982 2.00000
56 -15.3413 2.00000
57 -15.2617 2.00000
58 -15.2261 2.00000
59 -15.0457 2.00000
60 -14.9833 2.00000
61 -14.9661 2.00000
62 -14.7622 2.00000
63 -14.7324 2.00000
64 -14.7005 2.00000
65 -14.3998 2.00000
66 -14.3243 2.00000
67 -14.2670 2.00000
68 -14.1952 2.00000
69 -14.1755 2.00000
70 -14.1514 2.00000
71 -14.0614 2.00000
72 -14.0066 2.00000
73 -13.9628 2.00000
74 -13.9497 2.00000
75 -13.9030 2.00000
76 -13.8426 2.00000
77 -13.6937 2.00000
78 -13.6320 2.00000
79 -13.4719 2.00000
80 -13.3641 2.00000
81 -13.0206 2.00000
82 -12.8991 2.00000
83 -12.8722 2.00000
84 -12.7548 2.00000
85 -12.6390 2.00000
86 -12.5373 2.00000
87 -12.5236 2.00000
88 -12.4809 2.00000
89 -12.4260 2.00000
90 -12.2647 2.00000
91 -12.1550 2.00000
92 -11.9863 2.00000
93 -11.9361 2.00000
94 -11.7133 2.00000
95 -11.6775 2.00000
96 -11.5969 2.00000
97 -11.4445 2.00000
98 -11.4291 2.00000
99 -11.3020 2.00000
100 -11.1807 2.00000
101 -11.1442 2.00000
102 -11.0503 2.00000
103 -11.0217 2.00000
104 -10.9725 2.00000
105 -10.9501 2.00000
106 -10.8748 2.00000
107 -10.8111 2.00000
108 -10.6667 2.00000
109 -10.6249 2.00000
110 -10.5497 2.00000
111 -10.5279 2.00000
112 -10.5039 2.00000
113 -10.3986 2.00000
114 -10.3550 2.00000
115 -10.3120 2.00000
116 -10.2498 2.00000
117 -10.2446 2.00000
118 -10.1779 2.00000
119 -10.1635 2.00000
120 -10.0802 2.00000
121 -10.0363 2.00000
122 -9.9833 2.00000
123 -9.8982 2.00000
124 -9.7785 2.00000
125 -9.6901 2.00000
126 -9.5523 2.00000
127 -9.4509 2.00000
128 -9.3965 2.00000
129 -9.3089 2.00000
130 -9.1970 2.00000
131 -9.1536 2.00000
132 -9.0960 2.00000
133 -9.0780 2.00000
134 -9.0215 2.00000
135 -8.9266 2.00000
136 -8.8389 2.00000
137 -8.7935 2.00000
138 -8.7782 2.00000
139 -8.7648 2.00000
140 -8.6836 2.00000
141 -8.6722 2.00000
142 -8.4437 2.00000
143 -8.3799 2.00000
144 -8.3266 2.00000
145 -8.2611 2.00000
146 -8.1222 2.00000
147 -8.0843 2.00000
148 -8.0545 2.00000
149 -7.9944 2.00000
150 -7.8805 2.00000
151 -7.8407 2.00000
152 -7.8196 2.00000
153 -7.7724 2.00000
154 -7.7586 2.00000
155 -7.6868 2.00000
156 -7.6449 2.00000
157 -7.6003 2.00000
158 -7.5505 2.00000
159 -7.5067 2.00000
160 -7.3999 2.00000
161 -7.3689 2.00000
162 -7.3203 2.00000
163 -7.2772 2.00000
164 -7.1927 2.00000
165 -7.1742 2.00000
166 -7.1376 2.00000
167 -7.1172 2.00000
168 -7.0989 2.00000
169 -7.0944 2.00000
170 -7.0803 2.00000
171 -7.0299 2.00000
172 -7.0079 2.00000
173 -6.9980 2.00000
174 -6.9786 2.00000
175 -6.9404 2.00000
176 -6.9127 2.00000
177 -6.8869 2.00000
178 -6.8662 2.00000
179 -6.8298 2.00000
180 -6.7995 2.00000
181 -6.7890 2.00000
182 -6.7712 2.00000
183 -6.7240 2.00000
184 -6.7169 2.00000
185 -6.6668 2.00000
186 -6.6638 2.00000
187 -6.6378 2.00000
188 -6.6161 2.00000
189 -6.5668 2.00000
190 -6.5496 2.00000
191 -6.5004 2.00000
192 -6.4548 2.00000
193 -6.4348 2.00000
194 -6.4188 2.00000
195 -6.3750 2.00000
196 -6.3566 2.00000
197 -6.3531 2.00000
198 -6.3329 2.00000
199 -6.3140 2.00000
200 -6.2690 2.00000
201 -6.2479 2.00000
202 -6.2039 2.00000
203 -6.1720 2.00000
204 -6.1579 2.00000
205 -6.1233 2.00000
206 -6.1023 2.00000
207 -6.0842 2.00000
208 -6.0729 2.00000
209 -6.0262 2.00000
210 -6.0006 2.00000
211 -5.9803 2.00000
212 -5.9709 2.00000
213 -5.9263 2.00000
214 -5.9191 2.00000
215 -5.8917 2.00000
216 -5.8841 2.00000
217 -5.8685 2.00000
218 -5.8441 2.00000
219 -5.8269 2.00000
220 -5.8018 2.00000
221 -5.7748 2.00000
222 -5.7467 2.00000
223 -5.7297 2.00000
224 -5.6872 2.00000
225 -5.6684 2.00000
226 -5.6577 2.00000
227 -5.6141 2.00000
228 -5.5920 2.00000
229 -5.5512 2.00000
230 -5.5277 2.00000
231 -5.5072 2.00000
232 -5.4947 2.00000
233 -5.4933 2.00000
234 -5.4372 2.00000
235 -5.4259 2.00000
236 -5.3768 2.00000
237 -5.3550 2.00000
238 -5.3327 2.00000
239 -5.3012 2.00000
240 -5.2817 2.00000
241 -5.2589 2.00000
242 -5.2297 2.00000
243 -5.2169 2.00000
244 -5.1840 2.00000
245 -5.1663 2.00000
246 -5.1542 2.00000
247 -5.0938 2.00000
248 -5.0796 2.00000
249 -5.0689 2.00000
250 -5.0547 2.00000
251 -5.0325 2.00000
252 -4.9864 2.00000
253 -4.9553 2.00000
254 -4.9408 2.00000
255 -4.9125 2.00000
256 -4.8936 2.00000
257 -4.8289 2.00000
258 -4.8186 2.00000
259 -4.7919 2.00000
260 -4.7594 2.00000
261 -4.7459 2.00000
262 -4.7107 2.00000
263 -4.6682 2.00000
264 -4.6168 2.00000
265 -4.6042 2.00000
266 -4.5375 2.00000
267 -4.4640 2.00000
268 -4.3736 2.00000
269 -4.3248 2.00000
270 -4.2915 2.00000
271 -4.2680 2.00000
272 -4.1246 2.00000
273 -4.1186 2.00000
274 -4.0878 2.00000
275 -4.0587 2.00000
276 -3.9695 2.00000
277 -3.9660 2.00000
278 -3.8435 2.00000
279 -3.7880 2.00000
280 -3.6859 2.00000
281 -3.5798 2.00000
282 -3.5382 2.00000
283 -3.4297 2.00000
284 -3.4181 2.00000
285 -3.4014 2.00000
286 -3.3868 2.00000
287 -3.2528 2.00000
288 -3.1123 2.00000
289 -3.0398 2.00000
290 -2.9644 2.00000
291 -2.9124 2.00000
292 -2.8813 2.00000
293 -2.8474 2.00000
294 -2.8458 2.00000
295 -2.8265 2.00000
296 -2.7885 2.00000
297 -2.7598 2.00000
298 -2.7299 2.00000
299 -2.7184 2.00000
300 -2.6575 2.00000
301 -2.6115 2.00000
302 -2.6042 2.00000
303 -2.5779 2.00000
304 -2.5373 2.00000
305 -2.4917 2.00000
306 -2.4710 2.00000
307 -2.4522 2.00000
308 -2.3696 2.00000
309 -2.3547 2.00000
310 -2.3477 2.00000
311 -2.3314 2.00000
312 -2.2976 2.00000
313 -2.2766 2.00000
314 -2.2668 2.00000
315 -2.2106 2.00000
316 -2.1956 2.00000
317 -2.1643 2.00000
318 -2.0536 2.00000
319 -1.9677 2.00000
320 -1.9165 2.00000
321 -1.8756 2.00000
322 -1.8382 2.00000
323 -1.8286 2.00000
324 -1.7946 2.00000
325 -1.7831 2.00000
326 -1.7687 2.00000
327 -1.7518 2.00000
328 -1.7201 2.00000
329 -1.6625 2.00000
330 -1.6235 2.00000
331 -1.6173 2.00000
332 -1.5381 2.00000
333 -1.5268 2.00000
334 -1.4828 2.00000
335 -1.4775 2.00000
336 -1.4458 2.00000
337 -1.4293 2.00000
338 -1.3900 2.00000
339 -1.3747 2.00000
340 -1.2948 2.00000
341 -1.1870 2.00000
342 -0.8764 2.00235
343 -0.7020 2.04385
344 -0.6303 2.07041
345 -0.5342 1.97247
346 -0.5146 1.91090
347 0.5073 -0.00000
348 0.6165 -0.00000
349 0.8126 -0.00000
350 0.8723 -0.00000
351 1.0479 -0.00000
352 1.1781 -0.00000
353 1.6285 -0.00000
354 1.6457 -0.00000
355 1.7947 -0.00000
356 1.8181 -0.00000
357 1.8681 -0.00000
358 1.9388 -0.00000
359 1.9541 -0.00000
360 2.1390 -0.00000
361 2.2036 -0.00000
362 2.7041 -0.00000
363 2.9426 -0.00000
364 3.0372 -0.00000
365 3.0492 -0.00000
366 3.1003 -0.00000
367 3.1915 -0.00000
368 3.2141 -0.00000
369 3.2484 -0.00000
370 3.3304 -0.00000
371 3.3445 -0.00000
372 3.3812 -0.00000
373 3.4092 -0.00000
374 3.4990 -0.00000
375 3.5705 -0.00000
376 3.5737 -0.00000
377 3.6140 -0.00000
378 3.6341 -0.00000
379 3.7145 -0.00000
380 3.8023 -0.00000
381 3.8389 -0.00000
382 4.0150 -0.00000
383 4.0991 -0.00000
384 4.2005 -0.00000
385 4.4276 -0.00000
386 4.5923 -0.00000
387 4.6246 -0.00000
388 4.6567 -0.00000
389 4.6775 -0.00000
390 4.6948 -0.00000
391 4.7498 -0.00000
392 4.7822 -0.00000
393 4.8226 -0.00000
394 4.8471 -0.00000
395 4.8939 -0.00000
396 4.9651 0.00000
397 4.9830 0.00000
398 5.0118 0.00000
399 5.0321 0.00000
400 5.0579 0.00000
401 5.0737 0.00000
402 5.1222 0.00000
403 5.1309 0.00000
404 5.1627 0.00000
405 5.2481 0.00000
406 5.2759 0.00000
407 5.4026 0.00000
408 5.4506 0.00000
409 5.4990 0.00000
410 5.5631 0.00000
411 5.6375 0.00000
412 5.6996 0.00000
413 5.7382 0.00000
414 5.8315 0.00000
415 5.9067 0.00000
416 5.9783 0.00000
417 6.0179 0.00000
418 6.1146 0.00000
419 6.1835 0.00000
420 6.2063 0.00000
421 6.2507 0.00000
422 6.3072 0.00000
423 6.3573 0.00000
424 6.3920 0.00000
425 6.4020 0.00000
426 6.4629 0.00000
427 6.5464 0.00000
428 6.5945 0.00000
429 6.6286 0.00000
430 6.7038 0.00000
431 6.7306 0.00000
432 6.7466 0.00000
433 6.7631 0.00000
434 6.8125 0.00000
435 6.8229 0.00000
436 6.8802 0.00000
437 6.9163 0.00000
438 6.9476 0.00000
439 6.9689 0.00000
440 7.0219 0.00000
441 7.0335 0.00000
442 7.0619 0.00000
443 7.1088 0.00000
444 7.1631 0.00000
445 7.1727 0.00000
446 7.2055 0.00000
447 7.2267 0.00000
448 7.2556 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.398 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.398 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.131 -4.362 -0.455 -0.029 -0.314 -0.106 -0.003 -0.070
-4.362 2.235 0.287 0.051 0.240 0.067 0.003 0.046
-0.455 0.287 1.888 -0.199 0.247 0.204 -0.039 0.035
-0.029 0.051 -0.199 1.398 0.208 -0.039 0.119 0.027
-0.314 0.240 0.247 0.208 1.527 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3813.78225 73.96560 -2990.31663 -210.57040 2272.02351 1119.26097
Hartree 5995.61464 9646.89511 6508.05979 -327.40936 1154.60681 207.95669
E(xc) -2772.51893 -2774.41548 -2772.16226 0.97048 5.86814 4.88479
Local -10816.44278-18448.21321-12210.58741 564.17227 -3354.28262 -1247.66730
n-local -1259.96605 -1258.78185 -1257.85344 -8.02550 0.08003 -5.22194
augment 137.06337 139.38087 140.81047 -0.35930 2.29375 0.25471
Kinetic 11609.89271 11705.09079 11661.94052 -17.51064 -83.36211 -74.84532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8402134 -15.7790900 -19.8098848 1.2675570 -2.7724763 4.6225987
in kB -13.0042512 -10.3423913 -12.9843724 0.8308192 -1.8172173 3.0298784
external PRESSURE = -12.1103383 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.489E+02 -.136E+02 -.765E+02 0.525E+02 0.148E+02 0.787E+02 -.354E+01 -.115E+01 -.226E+01 -.898E-03 -.233E-02 0.199E-02
-.557E+02 0.705E+02 -.960E+02 0.562E+02 -.711E+02 0.965E+02 -.523E+00 0.655E+00 -.585E+00 -.166E-02 -.912E-03 0.925E-03
-.513E+02 -.252E+02 -.191E+02 0.519E+02 0.262E+02 0.188E+02 -.617E+00 -.106E+01 0.200E+00 -.144E-02 0.416E-03 0.860E-03
-.291E+02 -.346E+01 -.410E+01 0.327E+02 0.432E+01 0.674E+01 -.356E+01 -.860E+00 -.265E+01 -.177E-03 0.428E-03 0.161E-02
-.541E+02 -.758E+02 -.531E+01 0.543E+02 0.792E+02 0.364E+01 -.167E+00 -.340E+01 0.167E+01 -.161E-02 0.144E-02 0.393E-03
-.592E+02 -.771E+01 0.186E+01 0.587E+02 0.818E+01 -.300E+01 0.537E+00 -.484E+00 0.114E+01 -.191E-02 0.107E-02 -.274E-03
-.398E+02 0.109E+03 -.436E+02 0.394E+02 -.110E+03 0.434E+02 0.456E+00 0.108E+01 0.288E+00 -.256E-02 -.561E-03 -.392E-03
-.357E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.126E+03 0.258E+00 0.294E+01 -.118E+01 -.208E-02 -.109E-02 0.147E-03
-.910E+01 0.695E+02 0.270E+02 0.659E+01 -.704E+02 -.304E+02 0.253E+01 0.813E+00 0.348E+01 -.219E-02 -.162E-02 0.242E-04
-.444E+02 0.231E+02 0.217E+02 0.415E+02 -.251E+02 -.245E+02 0.288E+01 0.196E+01 0.287E+01 -.141E-02 0.299E-02 -.148E-02
-.331E+02 0.229E+02 0.862E+01 0.345E+02 -.203E+02 -.308E+01 -.132E+01 -.252E+01 -.553E+01 -.871E-03 0.609E-03 -.111E-02
-.970E+02 -.434E+02 0.117E+03 0.985E+02 0.441E+02 -.118E+03 -.153E+01 -.685E+00 0.129E+01 0.460E-03 0.143E-02 -.989E-03
-.608E+02 -.900E+02 0.921E+02 0.627E+02 0.914E+02 -.927E+02 -.194E+01 -.144E+01 0.609E+00 0.802E-03 0.147E-02 -.605E-03
0.361E+02 -.362E+01 0.101E+03 -.362E+02 0.348E+00 -.108E+03 0.111E+00 0.326E+01 0.672E+01 -.249E-03 0.126E-02 -.130E-03
0.147E+03 0.603E+02 -.509E+01 -.148E+03 -.609E+02 0.613E+01 0.135E+01 0.618E+00 -.106E+01 -.181E-02 0.489E-04 0.410E-03
0.129E+03 0.994E+02 0.469E+01 -.130E+03 -.100E+03 -.466E+01 0.146E+01 0.907E+00 -.488E-02 -.180E-02 -.246E-03 -.718E-03
-.133E+02 -.720E+02 0.714E+02 0.170E+02 0.786E+02 -.697E+02 -.362E+01 -.654E+01 -.173E+01 0.641E-03 0.181E-02 0.454E-03
-.103E+03 0.941E+01 0.628E+02 0.105E+03 -.110E+02 -.631E+02 -.195E+01 0.162E+01 0.278E+00 0.116E-02 0.290E-03 0.323E-03
-.140E+03 -.171E+02 0.232E+02 0.142E+03 0.167E+02 -.235E+02 -.224E+01 0.415E+00 0.326E+00 0.113E-02 -.705E-03 0.477E-03
-.264E+02 -.261E+01 0.363E+02 0.239E+02 -.274E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 -.203E-03 -.760E-03 0.969E-03
0.620E+02 -.838E+02 0.127E+02 -.635E+02 0.846E+02 -.120E+02 0.143E+01 -.819E+00 -.731E+00 -.104E-02 -.413E-04 0.896E-03
0.914E+02 -.601E+02 0.642E+02 -.934E+02 0.601E+02 -.642E+02 0.200E+01 -.444E-01 0.604E-01 -.901E-03 0.923E-03 0.771E-03
-.336E+02 -.167E+02 -.253E+02 0.345E+02 0.202E+02 0.276E+02 -.915E+00 -.354E+01 -.232E+01 0.937E-03 -.188E-02 0.213E-02
-.427E+02 0.292E+02 -.463E+02 0.437E+02 -.292E+02 0.472E+02 -.962E+00 -.497E-01 -.924E+00 0.701E-03 -.577E-03 0.140E-02
0.350E+02 -.466E+02 -.107E+02 -.355E+02 0.477E+02 0.111E+02 0.472E+00 -.111E+01 -.341E+00 0.978E-03 -.147E-03 0.118E-02
-.294E+02 -.304E+02 -.227E+02 0.310E+02 0.334E+02 0.256E+02 -.156E+01 -.295E+01 -.297E+01 0.828E-03 -.752E-03 0.171E-02
0.106E+03 -.642E+02 -.283E+01 -.109E+03 0.660E+02 0.156E+01 0.232E+01 -.180E+01 0.127E+01 0.134E-02 0.239E-03 0.632E-03
0.984E+02 -.194E+02 -.290E+02 -.993E+02 0.194E+02 0.283E+02 0.900E+00 0.280E-02 0.763E+00 0.156E-02 0.532E-03 -.525E-04
0.291E+02 0.525E+02 -.660E+02 -.287E+02 -.537E+02 0.658E+02 -.391E+00 0.125E+01 0.125E+00 0.124E-02 -.242E-04 0.331E-03
-.469E+02 0.832E+02 -.775E+02 0.494E+02 -.853E+02 0.791E+02 -.248E+01 0.214E+01 -.169E+01 0.661E-03 -.439E-03 0.935E-03
0.829E+02 0.257E+02 -.410E+02 -.850E+02 -.286E+02 0.385E+02 0.204E+01 0.298E+01 0.249E+01 0.253E-02 -.522E-03 0.847E-03
0.644E+02 0.181E+02 -.500E+02 -.657E+02 -.219E+02 0.483E+02 0.125E+01 0.372E+01 0.174E+01 0.262E-02 -.108E-02 -.632E-03
0.789E+02 -.552E+02 -.595E+02 -.748E+02 0.607E+02 0.604E+02 -.417E+01 -.548E+01 -.887E+00 0.120E-02 -.515E-04 -.713E-03
0.267E+02 0.603E+02 -.142E+03 -.263E+02 -.616E+02 0.145E+03 -.405E+00 0.134E+01 -.251E+01 0.934E-03 -.170E-03 -.636E-03
-.399E+02 0.552E+02 -.126E+03 0.409E+02 -.557E+02 0.127E+03 -.106E+01 0.467E+00 -.146E+01 0.109E-02 0.135E-02 -.698E-03
0.709E+02 0.127E+02 -.345E+01 -.763E+02 -.174E+02 0.319E+01 0.539E+01 0.469E+01 0.249E+00 0.149E-02 0.122E-02 0.516E-03
0.116E+03 -.857E+02 0.767E+02 -.117E+03 0.883E+02 -.789E+02 0.628E+00 -.261E+01 0.216E+01 0.117E-02 0.325E-03 0.164E-03
0.134E+03 -.800E+02 0.649E+02 -.136E+03 0.809E+02 -.670E+02 0.106E+01 -.958E+00 0.206E+01 0.111E-02 -.110E-03 -.397E-03
-.422E+02 -.751E+01 -.551E+02 0.439E+02 0.974E+01 0.615E+02 -.169E+01 -.222E+01 -.640E+01 -.216E-03 -.341E-03 -.876E-03
-.163E+03 0.371E+01 0.246E+01 0.165E+03 -.435E+01 -.361E+01 -.202E+01 0.641E+00 0.116E+01 -.165E-02 0.926E-04 -.519E-03
-.189E+03 -.174E+02 -.244E+02 0.191E+03 0.170E+02 0.246E+02 -.219E+01 0.386E+00 -.115E+00 -.199E-02 0.416E-03 -.940E-03
-.772E+02 -.292E+02 0.195E+02 0.765E+02 0.282E+02 -.260E+02 0.693E+00 0.100E+01 0.650E+01 -.775E-03 0.372E-03 -.758E-03
0.797E+02 -.499E+02 -.397E+02 -.812E+02 0.504E+02 0.404E+02 0.141E+01 -.495E+00 -.656E+00 0.723E-03 0.202E-03 -.451E-03
0.129E+03 -.911E+01 -.148E+02 -.131E+03 0.936E+01 0.145E+02 0.213E+01 -.249E+00 0.312E+00 0.971E-03 0.560E-04 -.105E-02
-.298E+02 -.883E+01 -.350E+02 0.296E+02 0.108E+02 0.389E+02 0.246E+00 -.200E+01 -.387E+01 -.377E-03 0.199E-02 -.208E-03
0.484E+02 0.296E+02 0.842E+01 -.492E+02 -.299E+02 -.744E+01 0.841E+00 0.306E+00 -.992E+00 -.706E-03 0.739E-03 -.600E-03
-.515E+02 -.614E+02 0.586E+02 0.521E+02 0.624E+02 -.582E+02 -.613E+00 -.977E+00 -.480E+00 -.135E-02 0.787E-03 0.282E-03
-.398E+02 -.484E+02 0.122E+02 0.391E+02 0.490E+02 -.815E+01 0.753E+00 -.700E+00 -.410E+01 -.190E-02 0.361E-03 -.101E-03
-.102E+03 -.793E+02 0.989E+02 0.104E+03 0.811E+02 -.990E+02 -.243E+01 -.185E+01 0.123E+00 -.132E-02 0.267E-03 0.364E-03
-.194E+02 -.184E+02 0.921E+02 0.202E+02 0.184E+02 -.928E+02 -.773E+00 0.580E-01 0.610E+00 -.903E-04 0.116E-03 -.104E-03
0.114E+03 0.445E+02 0.796E+02 -.115E+03 -.452E+02 -.799E+02 0.895E+00 0.692E+00 0.325E+00 0.652E-03 0.609E-03 -.678E-04
0.138E+03 0.830E+02 0.266E+02 -.141E+03 -.852E+02 -.264E+02 0.257E+01 0.225E+01 -.266E+00 0.151E-03 0.523E-03 -.597E-03
0.739E+02 0.294E+02 0.632E+02 -.727E+02 -.305E+02 -.668E+02 -.121E+01 0.116E+01 0.361E+01 0.151E-02 0.899E-03 0.619E-03
-.183E+02 -.441E+02 0.130E+02 0.173E+02 0.475E+02 -.175E+02 0.101E+01 -.341E+01 0.450E+01 -.568E-03 -.450E-03 0.744E-04
0.373E+02 -.157E+02 -.692E+02 -.390E+02 0.175E+02 0.749E+02 0.169E+01 -.175E+01 -.572E+01 -.149E-03 -.833E-03 0.608E-03
0.160E+03 0.215E+02 0.443E+01 -.163E+03 -.222E+02 -.595E+01 0.243E+01 0.734E+00 0.151E+01 0.786E-03 -.323E-03 0.921E-03
0.157E+03 0.152E+02 -.283E+02 -.158E+03 -.158E+02 0.281E+02 0.153E+01 0.606E+00 0.239E+00 0.679E-03 -.478E-03 -.876E-03
-.155E+02 -.387E+02 -.261E+02 0.172E+02 0.369E+02 0.189E+02 -.174E+01 0.179E+01 0.728E+01 0.286E-03 -.878E-03 -.282E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.170E+01 -.715E+00 -.868E+00 0.190E-03 -.668E-03 -.515E-03
-.144E+03 -.392E+02 -.993E+02 0.147E+03 0.389E+02 0.997E+02 -.229E+01 0.276E+00 -.341E+00 -.336E-03 -.922E-03 0.708E-04
0.239E+01 -.261E+02 -.159E+02 -.840E+01 0.296E+02 0.183E+02 0.599E+01 -.346E+01 -.244E+01 -.702E-03 0.721E-03 -.378E-03
0.371E+02 -.375E+02 0.104E+03 -.375E+02 0.381E+02 -.106E+03 0.468E+00 -.537E+00 0.261E+01 0.530E-03 0.290E-04 -.796E-03
0.971E+02 -.625E+02 0.127E+03 -.979E+02 0.634E+02 -.128E+03 0.888E+00 -.932E+00 0.111E+01 0.146E-02 -.588E-03 -.104E-02
0.311E+02 0.402E+02 0.481E+02 -.274E+02 -.441E+02 -.511E+02 -.363E+01 0.388E+01 0.305E+01 0.129E-02 -.374E-03 -.917E-03
-.168E+02 0.500E+02 -.114E+03 0.168E+02 -.498E+02 0.115E+03 0.390E-01 -.211E+00 -.922E+00 0.126E-02 -.113E-03 -.425E-03
-.757E+02 0.535E+02 -.945E+02 0.767E+02 -.543E+02 0.957E+02 -.980E+00 0.792E+00 -.114E+01 0.117E-02 -.451E-04 0.166E-03
0.550E+02 -.143E+01 0.407E+02 -.567E+02 0.411E+01 -.379E+02 0.164E+01 -.269E+01 -.281E+01 0.169E-03 -.824E-03 -.517E-03
0.825E+02 0.511E+02 0.434E+02 -.836E+02 -.516E+02 -.430E+02 0.111E+01 0.564E+00 -.404E+00 0.161E-04 0.378E-03 0.880E-03
-.304E+02 -.225E+02 0.200E+02 0.306E+02 0.235E+02 -.194E+02 -.157E+00 -.956E+00 -.675E+00 0.741E-03 0.648E-05 0.676E-03
0.393E+02 -.958E+01 0.204E+02 -.417E+02 0.113E+02 -.174E+02 0.242E+01 -.175E+01 -.308E+01 0.965E-03 -.567E-03 0.180E-03
-.116E+03 -.443E+02 -.427E+01 0.119E+03 0.464E+02 0.420E+01 -.266E+01 -.211E+01 0.739E-01 0.125E-02 0.760E-04 0.316E-03
-.794E+02 0.187E+02 -.183E+02 0.805E+02 -.185E+02 0.180E+02 -.108E+01 -.257E+00 0.356E+00 0.809E-03 -.524E-03 -.318E-03
0.583E+02 0.919E+02 0.372E+00 -.589E+02 -.927E+02 -.111E+01 0.570E+00 0.763E+00 0.742E+00 0.219E-04 -.542E-03 -.184E-03
0.139E+03 0.961E+02 0.386E+02 -.141E+03 -.979E+02 -.388E+02 0.239E+01 0.177E+01 0.199E+00 0.159E-03 -.795E-04 0.233E-03
-.711E+01 0.751E+02 0.326E+01 0.954E+01 -.774E+02 -.596E+01 -.245E+01 0.225E+01 0.269E+01 -.835E-03 0.483E-03 0.327E-03
-.523E+02 0.446E+02 -.423E+02 0.535E+02 -.475E+02 0.394E+02 -.118E+01 0.289E+01 0.293E+01 0.587E-03 0.109E-02 0.631E-03
-.190E+02 0.972E+00 -.744E+02 0.161E+02 0.434E+01 0.765E+02 0.298E+01 -.534E+01 -.211E+01 -.151E-02 0.132E-02 0.551E-03
0.767E+02 0.651E+02 0.534E+02 -.785E+02 -.667E+02 -.549E+02 0.177E+01 0.163E+01 0.148E+01 -.124E-02 0.139E-02 0.526E-03
0.716E+02 0.622E+02 0.146E+02 -.736E+02 -.631E+02 -.149E+02 0.209E+01 0.814E+00 0.337E+00 -.943E-03 0.195E-03 0.172E-03
-.751E+02 0.334E+02 -.643E+02 0.783E+02 -.400E+02 0.630E+02 -.327E+01 0.658E+01 0.134E+01 -.857E-03 0.379E-03 0.284E-03
-.144E+03 -.656E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.116E+01 -.874E+00 -.465E-03 0.114E-02 0.712E-03
-.155E+03 -.238E+02 -.147E+03 0.157E+03 0.238E+02 0.148E+03 -.257E+01 -.909E-01 -.147E+01 -.275E-03 0.115E-02 0.634E-03
-.474E+02 -.547E+02 0.333E+02 0.445E+02 0.546E+02 -.372E+02 0.299E+01 0.133E+00 0.391E+01 -.502E-03 -.182E-02 -.165E-03
0.631E+00 -.711E+02 -.463E+02 0.346E-01 0.723E+02 0.483E+02 -.657E+00 -.122E+01 -.201E+01 0.115E-03 -.132E-02 0.371E-04
0.118E+03 0.144E+01 0.128E+02 -.120E+03 -.252E+01 -.121E+02 0.201E+01 0.107E+01 -.764E+00 0.854E-03 -.118E-02 -.743E-03
-.222E+02 0.847E+01 0.833E+02 0.259E+02 -.120E+02 -.797E+02 -.370E+01 0.349E+01 -.362E+01 0.106E-03 -.111E-02 -.179E-02
-.838E+02 -.706E+02 0.156E+03 0.855E+02 0.712E+02 -.158E+03 -.161E+01 -.608E+00 0.141E+01 -.107E-02 -.196E-02 -.679E-03
-.135E+03 -.557E+02 0.683E+02 0.138E+03 0.555E+02 -.684E+02 -.320E+01 0.169E+00 0.133E+00 -.148E-02 -.186E-02 -.278E-03
0.413E+02 -.239E+02 0.551E+02 -.419E+02 0.283E+02 -.575E+02 0.568E+00 -.442E+01 0.248E+01 0.278E-02 -.557E-03 -.390E-02
0.955E+01 -.263E+02 -.194E+02 -.102E+02 0.278E+02 0.194E+02 0.695E+00 -.152E+01 0.495E-01 0.713E-03 0.356E-03 -.151E-02
-.758E+02 0.720E+01 0.111E+03 0.759E+02 -.633E+01 -.112E+03 -.776E-01 -.868E+00 0.137E+01 0.195E-03 -.878E-03 -.686E-03
-.154E+02 -.253E+02 0.966E+02 0.131E+02 0.293E+02 -.981E+02 0.230E+01 -.401E+01 0.156E+01 0.123E-02 -.302E-02 -.210E-02
-.132E+03 0.543E+02 0.167E+03 0.133E+03 -.549E+02 -.169E+03 -.889E+00 0.614E+00 0.296E+01 0.101E-03 -.440E-03 -.604E-04
-.105E+03 0.534E+02 0.800E+02 0.106E+03 -.541E+02 -.807E+02 -.516E+00 0.740E+00 0.714E+00 0.271E-03 0.973E-03 0.283E-03
-.453E+02 -.280E+01 -.801E+02 0.455E+02 0.249E+01 0.809E+02 -.222E+00 0.308E+00 -.825E+00 0.189E-03 0.190E-02 0.254E-03
0.237E+02 -.377E+02 -.136E+03 -.253E+02 0.386E+02 0.138E+03 0.161E+01 -.894E+00 -.268E+01 0.287E-03 0.174E-02 -.627E-03
-.178E+02 0.206E+02 -.451E+02 0.201E+02 -.243E+02 0.462E+02 -.226E+01 0.360E+01 -.112E+01 0.493E-03 0.137E-02 0.183E-02
-.288E+02 0.711E+02 0.371E+02 0.314E+02 -.741E+02 -.348E+02 -.255E+01 0.305E+01 -.232E+01 0.799E-03 0.687E-03 0.282E-02
0.407E+02 -.337E+02 0.623E+02 -.438E+02 0.386E+02 -.646E+02 0.317E+01 -.492E+01 0.235E+01 0.128E-02 0.105E-02 0.407E-03
0.659E+02 0.829E+02 0.157E+03 -.666E+02 -.845E+02 -.158E+03 0.611E+00 0.164E+01 0.114E+01 0.161E-02 0.828E-03 0.975E-04
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.484E+02 -.163E+03 0.100E+01 0.838E+00 0.175E+01 0.165E-02 -.454E-04 -.539E-03
0.187E+02 0.140E+02 0.298E+02 -.143E+02 -.195E+02 -.285E+02 -.432E+01 0.552E+01 -.134E+01 0.265E-02 -.979E-03 0.129E-03
-.866E+01 -.111E+03 -.662E+02 0.897E+01 0.113E+03 0.675E+02 -.315E+00 -.190E+01 -.127E+01 0.222E-02 -.812E-03 0.294E-06
-.449E+02 -.963E+02 -.717E+02 0.459E+02 0.970E+02 0.731E+02 -.924E+00 -.695E+00 -.137E+01 0.126E-02 0.141E-03 -.196E-03
0.633E+02 -.460E+01 0.321E+02 -.673E+02 0.652E+01 -.386E+02 0.405E+01 -.193E+01 0.649E+01 -.570E-03 0.868E-03 -.205E-02
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.188E+01 -.995E+00 -.188E+01 -.127E-02 0.675E-03 -.135E-02
0.108E+03 -.739E+02 -.425E+02 -.109E+03 0.746E+02 0.421E+02 0.975E+00 -.691E+00 0.332E+00 -.837E-03 -.343E-03 -.276E-03
0.450E+02 -.431E+02 0.297E+02 -.462E+02 0.440E+02 -.315E+02 0.129E+01 -.847E+00 0.179E+01 -.619E-03 -.711E-03 0.204E-03
-.271E+02 0.450E+02 0.584E+02 0.268E+02 -.447E+02 -.595E+02 0.306E+00 -.210E+00 0.110E+01 -.621E-05 -.516E-03 -.497E-03
-.610E+02 0.709E+02 0.536E+02 0.621E+02 -.714E+02 -.549E+02 -.107E+01 0.465E+00 0.123E+01 0.471E-03 0.473E-04 -.161E-02
0.108E+03 0.533E+01 0.642E+02 -.113E+03 -.517E+01 -.657E+02 0.491E+01 -.164E+00 0.153E+01 -.185E-03 -.564E-03 0.219E-02
-.129E+03 0.350E+02 -.932E+01 0.138E+03 -.362E+02 0.829E+01 -.823E+01 0.116E+01 0.101E+01 -.202E-02 0.856E-03 -.119E-02
-.407E+02 0.393E+02 0.504E+02 0.425E+02 -.409E+02 -.535E+02 -.177E+01 0.164E+01 0.307E+01 0.402E-03 -.118E-02 0.196E-02
0.823E+02 -.723E+02 -.121E+03 -.834E+02 0.748E+02 0.125E+03 0.109E+01 -.248E+01 -.472E+01 0.200E-02 -.735E-04 -.123E-02
-.969E+02 -.145E+02 0.731E+02 0.100E+03 0.135E+02 -.755E+02 -.352E+01 0.101E+01 0.237E+01 -.207E-02 0.625E-03 -.802E-03
0.703E+02 0.230E+01 -.744E+02 -.687E+02 -.379E+01 0.764E+02 -.160E+01 0.150E+01 -.203E+01 0.236E-03 -.472E-03 0.887E-03
0.310E+02 0.626E+02 0.117E+03 -.327E+02 -.644E+02 -.121E+03 0.171E+01 0.173E+01 0.355E+01 0.230E-02 -.101E-02 -.996E-03
-.340E+00 0.212E+02 -.135E+03 0.738E+00 -.217E+02 0.140E+03 -.389E+00 0.482E+00 -.541E+01 -.189E-02 0.158E-02 0.105E-02
0.114E+02 0.896E+02 0.833E+02 -.144E+02 -.966E+02 -.857E+02 0.306E+01 0.691E+01 0.234E+01 0.910E-03 -.231E-02 -.221E-02
0.652E+02 -.279E+02 0.682E+02 -.663E+02 0.285E+02 -.699E+02 0.104E+01 -.601E+00 0.175E+01 0.167E-02 0.604E-03 0.164E-02
0.134E+03 0.856E+01 0.207E+02 -.159E+03 -.236E+02 0.936E+01 0.247E+02 0.150E+02 -.300E+02 -.153E-02 0.176E-02 0.145E-02
0.633E+02 0.173E+03 -.168E+03 -.829E+02 -.223E+03 0.180E+03 0.196E+02 0.499E+02 -.123E+02 -.726E-03 -.583E-03 0.101E-02
0.723E+02 -.186E+03 0.237E+03 -.828E+02 0.227E+03 -.272E+03 0.105E+02 -.412E+02 0.350E+02 -.979E-03 0.198E-02 0.542E-03
-.273E+02 0.284E+03 -.140E+03 0.365E+02 -.328E+03 0.175E+03 -.916E+01 0.433E+02 -.345E+02 -.402E-02 -.366E-02 0.918E-04
-.169E+03 -.276E+03 0.214E+02 0.183E+03 0.330E+03 -.288E+02 -.139E+02 -.534E+02 0.745E+01 -.171E-02 0.298E-02 -.169E-02
-.641E+02 -.228E+02 0.104E+03 0.842E+02 0.352E+02 -.142E+03 -.201E+02 -.124E+02 0.374E+02 0.112E-03 0.374E-03 0.100E-02
-.103E+03 0.247E+03 -.118E+03 0.130E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.161E+02 -.523E-03 -.187E-02 0.293E-02
0.158E+03 -.622E+02 0.176E+03 -.196E+03 0.788E+02 -.213E+03 0.380E+02 -.166E+02 0.362E+02 -.126E-02 -.815E-03 0.845E-03
-.117E+03 0.816E+02 -.251E+03 0.159E+03 -.992E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.240E-02 -.352E-03 0.284E-03
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.911E+01 0.441E-02 -.916E-03 -.114E-02
-.156E+03 -.257E+02 -.142E+03 0.187E+03 0.178E+02 0.170E+03 -.311E+02 0.792E+01 -.278E+02 0.579E-03 0.192E-03 -.223E-03
-.241E+02 0.216E+03 0.105E+02 -.252E+01 -.262E+03 -.204E+02 0.266E+02 0.461E+02 0.988E+01 -.220E-03 0.290E-02 -.533E-03
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.283E+03 -.202E+03 -.388E+02 -.345E+02 0.228E+02 -.185E-02 0.643E-03 -.572E-04
0.345E+03 0.132E+03 0.764E+01 -.395E+03 -.152E+03 0.225E+01 0.501E+02 0.200E+02 -.991E+01 0.588E-03 0.144E-02 0.722E-03
-.252E+03 -.997E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.394E+01 -.410E+02 -.121E-02 -.347E-02 0.989E-03
-.213E+03 -.566E+02 -.192E+03 0.234E+03 0.828E+02 0.217E+03 -.211E+02 -.263E+02 -.247E+02 -.136E-02 0.138E-02 0.440E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.131E+02 -.118E-02 -.210E-02 -.197E-02
-.111E+03 -.662E+02 0.196E+03 0.155E+03 0.915E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 0.218E-02 -.650E-03 -.251E-03
0.218E+03 0.158E+03 0.162E+02 -.268E+03 -.177E+03 -.688E+01 0.506E+02 0.186E+02 -.930E+01 -.139E-02 0.113E-02 0.590E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 0.238E-02 0.364E-02 0.169E-02
0.113E+03 -.983E+02 -.971E+02 -.122E+03 0.126E+03 0.130E+03 0.840E+01 -.276E+02 -.332E+02 0.143E-02 0.226E-03 -.685E-03
0.218E+03 0.532E+02 -.135E+03 -.244E+03 -.637E+02 0.180E+03 0.254E+02 0.105E+02 -.454E+02 0.173E-02 0.354E-03 0.264E-03
-.227E+03 0.105E+03 0.315E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.372E+02 -.102E-02 -.365E-02 -.183E-02
0.884E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.315E+03 0.240E+02 -.270E+02 -.412E+02 0.235E-02 -.310E-04 -.637E-03
-.105E+02 0.829E+02 0.274E+03 0.172E+02 -.824E+02 -.330E+03 -.674E+01 -.488E+00 0.559E+02 0.196E-02 0.115E-02 0.233E-02
-.103E+02 -.423E+02 0.214E+01 0.106E+02 0.479E+02 -.442E+01 -.204E+00 -.556E+01 0.228E+01 -.373E-03 0.472E-03 0.741E-04
-.433E+01 0.564E+02 -.475E+02 0.381E+01 -.617E+02 0.500E+02 0.511E+00 0.536E+01 -.245E+01 -.437E-03 -.255E-03 -.104E-03
-.421E+02 -.143E+02 0.544E+02 0.455E+02 0.158E+02 -.589E+02 -.340E+01 -.149E+01 0.455E+01 0.282E-03 0.418E-03 -.333E-03
-.242E+02 -.427E+02 0.187E+02 0.280E+02 0.471E+02 -.182E+02 -.383E+01 -.441E+01 -.445E+00 0.295E-03 0.354E-03 0.542E-04
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.242E+02 0.363E+01 0.115E+01 -.436E+01 -.608E-03 -.121E-03 0.312E-03
0.564E+02 0.469E+02 -.262E+01 -.604E+02 -.512E+02 0.206E+01 0.394E+01 0.427E+01 0.553E+00 -.612E-03 -.368E-03 -.295E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 0.517E-03 0.118E-04 0.916E-04
-.639E+02 -.508E+01 -.121E+01 0.697E+02 0.527E+01 0.175E+01 -.584E+01 -.188E+00 -.532E+00 0.382E-03 -.258E-03 -.517E-05
0.289E+02 -.352E+02 -.111E+02 -.322E+02 0.394E+02 0.134E+02 0.337E+01 -.421E+01 -.225E+01 -.377E-03 -.128E-03 0.179E-03
0.440E+02 0.104E+01 0.173E+02 -.498E+02 -.185E+01 -.174E+02 0.579E+01 0.812E+00 0.688E-02 -.506E-03 0.212E-03 0.221E-03
0.399E+02 -.227E+02 0.227E+01 -.441E+02 0.261E+02 -.482E+01 0.416E+01 -.335E+01 0.254E+01 0.221E-03 -.452E-04 0.178E-03
-.237E+02 0.310E+02 -.249E+02 0.280E+02 -.343E+02 0.274E+02 -.428E+01 0.329E+01 -.251E+01 0.145E-03 -.578E-04 0.217E-03
-.258E+01 0.382E+02 -.615E+02 0.271E+01 -.427E+02 0.654E+02 -.136E+00 0.450E+01 -.398E+01 0.264E-03 -.240E-03 -.115E-03
-.432E+02 0.233E+02 -.558E+02 0.473E+02 -.235E+02 0.600E+02 -.408E+01 0.243E+00 -.415E+01 0.105E-03 0.405E-03 -.348E-03
0.325E+02 -.248E+02 0.331E+02 -.328E+02 0.295E+02 -.369E+02 0.279E+00 -.470E+01 0.371E+01 0.133E-03 -.610E-04 0.123E-03
0.405E+02 -.272E+02 0.347E+02 -.449E+02 0.278E+02 -.386E+02 0.438E+01 -.597E+00 0.393E+01 0.321E-03 0.495E-04 0.596E-04
-.562E+02 0.219E+01 0.156E+02 0.605E+02 -.357E+01 -.193E+02 -.434E+01 0.137E+01 0.369E+01 -.526E-03 0.167E-03 -.152E-04
-.710E+02 -.901E+01 -.118E+02 0.766E+02 0.921E+01 0.134E+02 -.560E+01 -.199E+00 -.166E+01 -.545E-03 0.222E-03 -.351E-03
0.452E+02 -.285E+02 -.233E+02 -.495E+02 0.301E+02 0.269E+02 0.432E+01 -.157E+01 -.356E+01 0.152E-03 0.764E-05 -.807E-04
0.751E+02 -.191E+01 0.965E+01 -.807E+02 0.152E+01 -.113E+02 0.560E+01 0.381E+00 0.167E+01 0.327E-03 0.967E-04 -.233E-03
-.519E+02 -.368E+02 0.303E+02 0.566E+02 0.404E+02 -.305E+02 -.469E+01 -.361E+01 0.280E+00 -.533E-03 -.418E-05 0.121E-03
0.484E+02 0.328E+02 -.621E+01 -.531E+02 -.364E+02 0.645E+01 0.468E+01 0.362E+01 -.238E+00 -.463E-04 -.539E-04 -.228E-03
0.655E+02 0.179E+02 0.125E+02 -.697E+02 -.201E+02 -.162E+02 0.417E+01 0.218E+01 0.375E+01 0.330E-03 0.325E-04 0.304E-03
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.237E+00 -.155E+01 0.373E-03 -.461E-04 -.143E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.167E+01 -.382E+01 0.557E-04 -.104E-03 -.316E-04
-.710E+02 -.832E+01 -.315E+02 0.768E+02 0.808E+01 0.301E+02 -.576E+01 0.232E+00 0.133E+01 -.331E-04 -.109E-03 0.387E-04
0.117E+02 -.694E+01 0.420E+02 -.110E+02 0.723E+01 -.479E+02 -.744E+00 -.290E+00 0.589E+01 0.358E-03 -.783E-04 0.101E-04
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.281E+01 0.332E+01 0.454E-03 -.323E-03 -.181E-03
-.178E+01 0.146E+02 -.593E+02 0.133E+01 -.144E+02 0.650E+02 0.452E+00 -.222E+00 -.569E+01 0.306E-03 -.804E-04 -.192E-03
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.320E+01 0.395E-03 -.628E-04 0.132E-03
-.402E+02 -.251E+02 -.960E+01 0.449E+02 0.287E+02 0.969E+01 -.473E+01 -.359E+01 -.901E-01 0.477E-03 0.257E-03 0.962E-04
0.556E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.487E+01 0.336E+01 0.958E-01 -.542E-04 -.107E-03 0.279E-04
0.413E+02 0.309E+02 0.386E+02 -.446E+02 -.353E+02 -.411E+02 0.324E+01 0.444E+01 0.243E+01 -.173E-03 0.561E-03 0.274E-03
0.478E+02 0.295E+02 0.112E+02 -.537E+02 -.296E+02 -.120E+02 0.589E+01 0.342E-01 0.824E+00 -.673E-04 0.178E-03 0.197E-03
-.457E+02 -.330E+02 -.477E+02 0.485E+02 0.373E+02 0.505E+02 -.281E+01 -.426E+01 -.280E+01 -.196E-03 0.292E-03 0.157E-03
-.680E+02 -.682E+01 -.523E+02 0.738E+02 0.615E+01 0.538E+02 -.575E+01 0.660E+00 -.156E+01 0.120E-03 0.486E-03 0.239E-03
0.637E+01 -.261E+02 -.577E+02 -.807E+01 0.278E+02 0.628E+02 0.171E+01 -.164E+01 -.518E+01 -.167E-03 -.995E-04 0.196E-03
0.732E+02 0.116E+02 -.135E+00 -.790E+02 -.124E+02 0.127E+01 0.573E+01 0.799E+00 -.113E+01 0.166E-03 -.355E-03 -.535E-04
-.337E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.152E+01 -.248E+01 0.515E+01 -.470E-03 -.494E-03 -.105E-03
-.411E+02 -.186E+02 0.138E+02 0.468E+02 0.197E+02 -.148E+02 -.577E+01 -.111E+01 0.983E+00 -.524E-03 -.343E-03 0.148E-03
-.405E+02 0.217E+02 0.635E+02 0.428E+02 -.231E+02 -.688E+02 -.230E+01 0.135E+01 0.526E+01 0.426E-04 -.253E-03 -.482E-04
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 -.805E-05 0.558E-03 -.269E-04
0.230E+02 0.498E+02 0.550E+02 -.230E+02 -.548E+02 -.580E+02 0.481E-01 0.504E+01 0.299E+01 0.357E-03 0.229E-03 -.404E-04
0.381E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.660E+02 0.353E+01 0.625E+00 0.463E+01 0.274E-03 -.328E-04 -.341E-03
0.227E-01 -.463E+02 -.372E+02 -.138E+00 0.513E+02 0.401E+02 0.121E+00 -.506E+01 -.294E+01 0.424E-03 -.327E-03 -.155E-03
-.276E+02 -.339E+02 -.468E+02 0.309E+02 0.344E+02 0.516E+02 -.334E+01 -.468E+00 -.477E+01 0.172E-03 -.114E-03 -.957E-04
0.377E+02 -.162E+02 -.447E+02 -.398E+02 0.176E+02 0.501E+02 0.207E+01 -.136E+01 -.534E+01 -.266E-03 -.613E-05 -.277E-03
0.438E+02 -.294E+02 -.180E+02 -.487E+02 0.325E+02 0.184E+02 0.483E+01 -.310E+01 -.427E+00 -.647E-04 -.375E-03 -.208E-04
-.142E+02 0.261E+02 0.248E+02 0.164E+02 -.277E+02 -.299E+02 -.221E+01 0.152E+01 0.507E+01 0.118E-03 -.150E-03 0.120E-03
-.398E+02 0.357E+02 0.209E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.464E+00 0.320E-03 -.215E-04 -.276E-03
0.561E+02 0.238E+01 0.319E+02 -.616E+02 -.424E+01 -.362E+02 0.558E+01 0.185E+01 0.432E+01 -.199E-03 0.104E-03 0.419E-03
0.933E+01 -.179E+02 0.175E+02 -.122E+02 0.198E+02 -.224E+02 0.291E+01 -.182E+01 0.486E+01 -.155E-03 -.242E-03 0.882E-04
-----------------------------------------------------------------------------------------------
0.798E+01 0.484E+01 0.607E+02 0.632E-12 0.597E-12 0.203E-12 -.802E+01 -.489E+01 -.606E+02 0.163E-01 0.406E-02 -.127E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60570 6.02069 11.88635 0.014967 0.009177 0.004863
0.29939 6.72024 12.48702 -0.010148 -0.003799 -0.007677
0.38464 7.99535 11.90993 -0.017489 -0.011354 -0.009898
12.77574 8.10989 10.87756 -0.006062 -0.004100 -0.006372
1.30616 8.93900 12.34722 0.003245 -0.009929 0.006877
2.11892 8.52356 13.39524 0.005498 -0.007082 0.005701
2.04654 7.20641 0.48442 0.005010 -0.000297 0.012777
1.14059 6.25299 0.03569 0.003610 0.002737 0.004022
2.89679 7.17707 1.70278 0.014185 0.003505 0.028652
3.01236 9.32012 0.76612 0.006959 0.006392 0.012392
3.65756 9.07609 3.13432 -0.001357 0.008433 0.006387
4.59287 10.10006 3.27490 -0.011470 -0.006533 0.005616
4.67763 10.81424 4.47156 -0.004007 0.003355 0.012034
3.82186 10.48641 5.52173 0.005955 -0.006355 -0.030777
2.89275 9.44550 5.38969 0.018597 0.012914 -0.024894
2.81140 8.74175 4.20106 0.003789 0.022487 0.018793
4.46666 12.29238 7.04323 -0.006064 -0.001584 -0.003535
5.85479 12.39579 7.07865 0.022304 0.004434 0.002269
6.43653 0.05285 7.62402 0.004656 0.002342 0.002238
5.62701 1.06021 8.15280 -0.002353 0.006333 0.003678
4.23411 0.96277 8.07470 -0.002673 0.001801 -0.001954
3.66004 13.31298 7.53434 -0.001021 0.018966 0.007491
7.18261 2.08714 9.85132 -0.011824 0.009386 0.000227
7.30088 3.45755 10.42359 -0.007050 -0.011310 -0.010073
6.33973 4.27078 9.81539 0.000709 -0.015168 -0.004972
5.65325 3.47244 8.77583 -0.004807 0.008308 -0.005223
6.13399 5.60100 10.17083 -0.000184 -0.014058 -0.009919
7.00804 6.08431 11.13630 0.014114 0.001530 0.006627
7.98890 5.27825 11.71989 0.001460 0.012660 0.001133
8.16001 3.93457 11.40789 -0.006468 -0.007736 -0.006569
8.84191 6.13177 12.57471 -0.013165 0.002290 -0.008117
7.20007 7.47716 11.62391 0.000264 -0.008538 -0.002492
9.26181 8.59071 12.57374 -0.000311 0.003051 -0.005827
10.26441 8.49891 0.07794 0.000989 0.013766 -0.011592
11.25373 9.47310 0.11016 0.000686 -0.004378 0.005584
11.22494 10.56377 12.67522 -0.016624 -0.018388 -0.007628
10.19057 10.66632 11.74512 0.001532 -0.004058 -0.000733
9.21119 9.67969 11.68843 0.005496 0.003819 -0.003122
12.58052 11.97233 0.45719 0.000972 0.007411 0.013074
0.44929 12.10573 0.83283 0.012169 -0.001420 0.010207
0.76884 12.50667 2.13639 -0.007927 0.003200 0.013693
13.20924 12.80886 3.02914 0.006121 -0.002850 0.013640
11.87524 12.78184 2.59865 0.002452 0.001697 -0.000247
11.55619 12.35051 1.32719 0.005594 -0.002574 0.008453
12.55684 12.33464 5.32658 0.004448 0.016906 0.005715
12.61069 13.05108 6.60653 0.005760 0.011370 -0.008624
0.19385 0.50031 6.50596 0.003950 0.003350 -0.014956
0.67703 0.54976 5.07999 -0.012325 -0.013348 -0.008147
0.61335 1.19266 7.63931 0.000337 -0.001109 0.007593
13.31585 0.99005 8.79049 0.012905 0.003472 0.002317
12.15187 0.22627 8.76683 -0.003112 0.006537 0.013213
11.78719 12.91264 7.71245 -0.000343 -0.000907 -0.004801
11.45603 0.33447 10.06215 -0.004253 -0.000579 0.014346
0.04732 1.51526 10.20676 0.018794 -0.010457 -0.007203
11.92297 1.50187 12.22185 0.007468 -0.002409 -0.008671
10.57345 1.51741 12.62088 -0.004727 -0.004268 -0.005330
10.20850 1.93233 0.41872 -0.005918 -0.002647 -0.001213
11.17950 2.39912 1.30595 -0.000381 0.002397 0.006826
12.52476 2.36394 0.93052 0.008088 -0.001348 0.001746
12.89781 1.92418 13.14591 -0.008855 -0.000894 0.002439
9.78573 3.39349 3.07045 -0.011398 0.010215 0.004169
8.83451 4.03782 2.27208 -0.005059 0.001688 -0.011599
7.76972 4.72238 2.86547 -0.001276 -0.002922 0.010063
7.64326 4.76788 4.25271 0.005239 -0.006530 -0.003448
8.58974 4.10576 5.04843 0.003315 -0.003681 -0.014191
9.64903 3.41895 4.46708 -0.007642 0.007326 -0.010664
5.40872 5.39527 5.42311 -0.025286 -0.014369 -0.004450
5.13436 6.53574 6.37273 -0.000416 -0.001251 -0.002308
6.24490 7.38810 6.36394 0.004813 -0.005310 -0.010709
7.18824 6.89904 5.33430 -0.003932 0.000410 -0.000590
6.39208 8.46823 7.23132 -0.006680 0.001851 0.003520
5.32245 8.67829 8.09042 -0.000287 -0.000380 -0.002202
4.16695 7.89525 8.04974 -0.003725 0.006156 0.006280
4.04109 6.79144 7.20232 -0.004094 0.003953 -0.001332
3.16525 8.52144 8.96128 -0.015195 -0.010286 0.000086
5.12563 9.77771 9.06616 0.010749 0.016889 0.004259
3.06432 10.81190 10.03894 0.002935 -0.018071 -0.007902
1.69998 10.96735 9.76948 -0.005837 -0.006431 -0.006097
1.03029 12.13488 10.12535 0.007370 0.004463 0.003105
1.73425 13.21341 10.66852 -0.009633 -0.001770 -0.004972
3.06463 13.01564 11.05345 -0.003858 0.001643 -0.000185
3.72301 11.81945 10.76587 -0.011292 0.002599 -0.001435
1.49323 3.66859 10.06455 0.009303 -0.009936 -0.016061
0.09467 3.08877 10.21669 0.008593 -0.000799 0.020316
12.56984 3.61421 9.23113 -0.017709 -0.005459 0.000850
12.96758 4.32378 8.15058 -0.008512 0.001495 0.002666
0.90522 4.55037 7.87197 0.002337 0.001473 -0.019867
1.86175 4.20869 8.76489 -0.004997 -0.006106 0.006331
11.07965 5.88518 7.94634 -0.017957 -0.012100 0.044822
10.87296 7.01201 7.03287 -0.004642 -0.002931 0.005189
11.51592 6.72723 5.81937 -0.000476 0.009083 -0.022051
12.30099 5.48216 6.00307 -0.016582 0.008494 0.007111
11.39152 7.55336 4.70519 -0.002663 -0.003825 -0.005030
10.63539 8.69983 4.92287 -0.000323 0.003697 -0.002903
10.11527 9.03148 6.17602 -0.004978 0.000559 0.010995
10.19156 8.19476 7.27671 0.000129 -0.001842 0.004436
9.33832 10.27862 6.05442 0.024939 -0.029681 -0.036032
10.10059 9.68324 3.94534 -0.007013 0.003308 0.014562
8.61753 11.70967 4.17426 0.012151 -0.016242 0.013332
7.82142 11.59565 3.03095 -0.002401 -0.008325 -0.001382
7.02518 12.66570 2.62338 -0.000589 -0.002657 0.002285
7.03030 0.37992 3.33982 -0.011664 0.016667 -0.015196
7.87081 0.50641 4.45075 -0.004443 0.026798 0.011790
8.66603 12.91776 4.88118 0.006357 -0.001730 0.009296
5.58142 1.73638 1.94685 0.009219 -0.006782 0.005180
4.39331 2.46390 2.05231 -0.005129 0.009154 0.026314
3.75038 2.87297 0.88738 -0.004683 0.005726 -0.012572
4.27438 2.58366 13.10252 0.001198 -0.003850 0.001993
5.45909 1.85160 13.02158 -0.017601 0.009205 0.000967
6.13255 1.41789 0.70400 0.003580 0.001321 -0.013365
12.06461 6.91325 10.97076 0.004110 -0.004182 0.007525
3.39402 8.49691 1.86147 -0.005789 0.000191 -0.015818
6.18675 2.17205 8.84190 0.008062 0.003939 0.012923
8.40304 7.46908 12.37562 0.015207 0.009941 0.002742
13.38842 13.02908 4.42867 0.006677 0.000660 -0.008038
12.28184 1.07748 10.90665 -0.003801 0.003349 0.007529
6.72057 5.64674 4.91386 -0.006914 0.002323 0.000837
3.76746 9.68792 9.50000 0.007836 0.002802 -0.001438
12.04455 5.04945 7.34822 0.024088 -0.015827 -0.014885
9.31350 10.59267 4.69194 -0.017968 0.019042 0.006839
3.78341 11.11933 6.73936 0.003277 0.008644 0.013983
12.18368 4.89787 12.12962 -0.013061 -0.036427 0.005872
12.53079 9.01460 10.09172 0.011386 0.002605 0.011146
3.10031 6.24772 2.46906 -0.015868 0.002565 -0.009830
3.31929 10.49296 0.62413 0.009047 0.025264 0.001158
12.25395 11.50891 12.67267 0.010909 -0.000020 -0.006429
7.76523 1.07286 10.19275 0.002667 -0.014103 0.008920
4.79605 3.84892 7.98796 0.005547 -0.006145 0.004330
9.76052 5.77024 13.29201 0.021456 0.001357 0.011357
6.48510 8.44592 11.41690 -0.001450 0.017280 -0.007815
10.93134 2.77650 2.61910 0.005975 -0.001744 -0.010127
11.94642 11.30137 5.08856 -0.014360 -0.025477 -0.010674
1.50745 1.28301 4.57538 -0.001132 -0.002497 0.013494
10.34515 13.34571 10.34711 0.013929 0.004856 -0.020849
2.25414 3.74481 11.03543 0.015261 0.002216 0.006622
1.23356 1.03117 10.84313 0.000046 -0.009522 -0.000095
4.70612 4.44929 5.13305 0.018789 0.009825 -0.005076
8.18315 7.45832 4.89379 -0.007232 -0.003629 0.006913
2.02600 8.12205 9.17493 0.025913 0.001387 -0.010103
5.93973 10.61598 9.40761 -0.022871 -0.012982 -0.007420
6.20144 1.45134 3.14989 0.004628 0.001587 0.002881
10.53068 5.67833 9.02823 0.021312 0.020391 -0.050983
13.05079 4.92090 5.22403 0.013226 -0.020462 -0.009665
8.78151 10.89339 6.96003 -0.023185 0.028811 0.031358
10.23668 9.70322 2.73675 0.011578 -0.011197 0.009410
1.34557 9.94578 11.93948 0.008283 0.026316 -0.001829
1.04766 5.26614 0.48886 -0.006143 -0.011821 0.007231
5.23087 10.36935 2.43594 -0.003112 -0.006086 -0.005298
5.38862 11.63280 4.56525 0.004960 0.006079 0.002042
2.21396 9.22696 6.21399 -0.006798 0.011094 0.015681
2.07033 7.95093 4.08846 -0.006325 -0.002347 -0.003756
6.50051 11.59164 6.73231 -0.004786 0.005335 -0.003226
7.52082 0.10722 7.71182 -0.014050 0.003560 0.008294
3.60712 1.74267 8.50081 0.009718 0.000288 0.006187
2.58211 13.17123 7.52896 0.009349 0.000039 -0.005504
5.37064 6.21907 9.70177 -0.004232 0.008479 -0.009321
8.93847 3.32672 11.86834 0.006390 -0.004515 0.007022
10.28734 7.68996 0.79947 -0.003938 -0.014130 0.004325
12.02830 9.42762 0.87381 0.004092 -0.000991 0.010855
10.14639 11.51510 11.06567 0.004524 -0.000004 -0.000979
8.41010 9.77047 10.95590 0.000888 -0.008093 -0.010954
1.24781 11.84699 0.13766 -0.000434 -0.005325 -0.003950
1.81211 12.54161 2.45315 -0.012837 -0.001177 -0.000256
11.07666 13.07623 3.27923 0.007106 0.000186 0.001267
10.51682 12.28102 1.01061 -0.007981 -0.001056 -0.002539
1.47818 1.85363 7.60483 0.000023 0.001365 0.011042
10.92504 12.24447 7.74587 -0.008680 -0.004689 -0.003760
9.80587 1.14350 11.94571 0.000920 -0.003342 -0.002682
9.16041 1.89305 0.71401 -0.002224 0.002812 -0.000915
13.28544 2.68322 1.64514 -0.011206 -0.001278 0.000862
0.48572 1.88662 12.89206 -0.008306 -0.006756 0.000715
8.96183 4.07298 1.19352 -0.005571 -0.001035 -0.003216
7.05215 5.25479 2.23951 -0.006365 0.006308 0.005806
8.50305 4.15202 6.13603 -0.003746 0.006724 0.014242
10.39834 2.91559 5.07984 0.004671 -0.001745 -0.002799
7.26707 9.11775 7.23936 -0.002035 0.003418 0.003912
3.14403 6.17637 7.18559 0.002689 -0.004274 -0.008763
1.12337 10.16743 9.31209 0.005815 -0.001248 -0.004665
13.43139 12.15809 9.96650 -0.000937 -0.002016 -0.002127
3.59268 0.34651 11.53703 0.006702 -0.002415 0.000652
4.76271 11.70157 11.05914 -0.002517 -0.011810 -0.009368
13.23400 3.38418 11.22779 0.006341 0.006211 -0.007675
11.51313 3.44782 9.43521 -0.000765 -0.003394 0.002260
1.17685 5.02808 6.92991 -0.001788 -0.008193 0.004750
2.91413 4.42491 8.58637 0.001115 -0.002465 -0.004128
11.82124 7.30483 3.73409 0.002573 -0.008999 0.009509
9.74085 8.43833 8.23945 0.003463 0.003399 -0.010342
7.80058 10.65616 2.47861 -0.005020 0.013352 0.002376
6.36811 12.55153 1.76231 0.003717 0.003270 0.010460
7.85443 1.44328 5.00439 0.006387 -0.007712 -0.001839
9.29833 13.00779 5.76276 -0.011265 0.009409 -0.015661
4.00837 2.71214 3.04280 -0.003112 0.007368 -0.011542
2.83123 3.45620 0.96407 0.005476 -0.001346 0.001125
5.87642 1.57327 12.05370 -0.003149 -0.003153 -0.000310
7.06973 0.86811 0.62785 -0.003575 0.003823 -0.004506
11.28163 6.65949 10.35973 0.003835 -0.004427 0.000170
3.75417 2.90679 12.20296 -0.001851 -0.003280 0.001104
-----------------------------------------------------------------------------------
total drift: -0.029528 -0.045487 0.046305
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4905785045 eV
energy without entropy= -1428.5393395625 energy(sigma->0) = -1428.50683219
d Force = 0.1904904E-03[-0.288E-04, 0.410E-03] d Energy = 0.2058689E-03-0.154E-04
d Force =-0.7664960E+00[-0.767E+00,-0.766E+00] d Ewald =-0.7664960E+00-0.402E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2785179E-03 (-0.5594380E-02)
number of electron 692.0000038 magnetization
augmentation part 29.5073564 magnetization
free energy = -0.142849085849E+04 energy without entropy= -0.142853958934E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.9662128E-04 (-0.1201663E-03)
number of electron 692.0000038 magnetization
augmentation part 29.5073281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9836
0.9836
free energy = -0.142849095511E+04 energy without entropy= -0.142853974951E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5220674E-05 (-0.3071056E-05)
number of electron 692.0000038 magnetization
augmentation part 29.5073281 magnetization
free energy = -0.142849094989E+04 energy without entropy= -0.142853973076E+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 -57.1250 2 -55.2128 3 -55.2319 4 -57.1491 5 -55.0718
6 -55.2786 7 -55.2974 8 -55.1809 9 -57.2203 10 -57.2373
11 -55.3384 12 -54.4202 13 -54.3004 14 -55.8557 15 -54.3561
16 -54.4703 17 -55.6711 18 -54.2473 19 -54.3477 20 -55.3956
21 -54.3985 22 -54.2355 23 -57.4088 24 -55.5181 25 -55.5159
26 -57.4535 27 -55.4168 28 -55.5233 29 -55.4866 30 -55.3345
31 -57.3819 32 -57.4332 33 -55.3061 34 -54.1092 35 -54.0582
36 -55.4174 37 -53.8643 38 -54.1277 39 -55.5632 40 -54.1285
41 -54.2981 42 -55.2481 43 -54.2563 44 -54.1135 45 -57.2947
46 -55.3219 47 -55.4035 48 -57.2910 49 -55.2710 50 -55.4761
51 -55.2449 52 -55.1899 53 -56.9325 54 -57.4833 55 -55.3655
56 -54.1949 57 -54.2828 58 -55.6917 59 -54.1693 60 -54.2651
61 -55.9708 62 -54.3719 63 -54.5516 64 -55.3981 65 -54.6556
66 -54.4994 67 -57.2063 68 -55.3808 69 -55.3803 70 -57.2705
71 -55.2202 72 -55.3245 73 -55.3713 74 -55.3023 75 -57.3124
76 -57.1603 77 -55.3003 78 -54.1590 79 -54.2120 80 -55.7385
81 -54.1260 82 -54.1799 83 -56.4341 84 -55.0055 85 -55.0008
86 -56.0171 87 -55.1675 88 -54.6045 89 -57.8523 90 -55.5841
91 -55.5879 92 -57.6974 93 -55.3964 94 -55.4247 95 -55.4052
96 -55.3867 97 -57.3322 98 -57.2772 99 -55.4328 100 -54.5318
101 -54.4217 102 -55.8501 103 -54.3040 104 -54.5097 105 -55.4509
106 -53.7812 107 -53.8438 108 -53.6424 109 -53.9731 110 -54.0383
111 -70.2525 112 -70.5951 113 -70.8920 114 -70.8520 115 -70.6742
116 -70.5502 117 -70.5829 118 -70.6796 119 -71.1685 120 -70.7830
121 -77.2468 122 -75.8179 123 -75.7926 124 -75.9202 125 -75.9749
126 -76.8483 127 -76.0807 128 -76.1732 129 -76.1243 130 -76.1359
131 -77.2857 132 -76.0745 133 -75.9260 134 -75.5148 135 -75.7418
136 -77.1769 137 -75.8353 138 -76.0045 139 -75.9969 140 -75.8665
141 -77.1217 142 -76.6751 143 -76.4250 144 -76.0519 145 -75.9696
146 -37.9392 147 -38.0904 148 -37.6052 149 -37.6141 150 -37.7367
151 -37.7455 152 -37.4620 153 -37.4889 154 -37.7302 155 -37.6304
156 -38.3911 157 -38.1963 158 -37.2705 159 -37.3966 160 -36.9380
161 -37.2624 162 -37.3158 163 -37.4050 164 -37.5605 165 -37.4228
166 -38.2688 167 -38.1028 168 -37.2324 169 -37.7054 170 -37.3937
171 -37.4206 172 -37.6052 173 -37.7102 174 -38.0187 175 -37.8503
176 -38.1573 177 -38.2485 178 -37.2551 179 -37.6609 180 -37.3587
181 -37.1889 182 -37.8513 183 -38.0886 184 -38.1669 185 -37.7296
186 -38.3144 187 -38.3499 188 -37.6886 189 -37.7349 190 -37.5853
191 -37.8010 192 -36.8743 193 -37.0348 194 -37.3302 195 -37.5686
196 -39.8351 197 -36.8018
E-fermi : -0.3771 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9679 2.00000
2 -22.6509 2.00000
3 -22.6333 2.00000
4 -22.6038 2.00000
5 -22.5914 2.00000
6 -22.5540 2.00000
7 -22.5526 2.00000
8 -22.5201 2.00000
9 -22.4417 2.00000
10 -22.4227 2.00000
11 -22.3784 2.00000
12 -22.3713 2.00000
13 -22.3286 2.00000
14 -22.2651 2.00000
15 -22.2018 2.00000
16 -22.0844 2.00000
17 -22.0661 2.00000
18 -21.9615 2.00000
19 -21.9118 2.00000
20 -21.8683 2.00000
21 -21.8601 2.00000
22 -21.8414 2.00000
23 -21.7780 2.00000
24 -21.7164 2.00000
25 -21.4791 2.00000
26 -20.2645 2.00000
27 -19.9219 2.00000
28 -19.8640 2.00000
29 -19.8609 2.00000
30 -19.7472 2.00000
31 -19.7087 2.00000
32 -19.7023 2.00000
33 -19.6710 2.00000
34 -19.6268 2.00000
35 -19.3595 2.00000
36 -18.1503 2.00000
37 -18.0767 2.00000
38 -17.9480 2.00000
39 -17.9096 2.00000
40 -17.7272 2.00000
41 -17.2688 2.00000
42 -17.1090 2.00000
43 -17.0908 2.00000
44 -16.9589 2.00000
45 -16.8795 2.00000
46 -16.8203 2.00000
47 -16.7445 2.00000
48 -16.6668 2.00000
49 -16.5675 2.00000
50 -16.3901 2.00000
51 -16.0038 2.00000
52 -15.9308 2.00000
53 -15.8372 2.00000
54 -15.7300 2.00000
55 -15.5982 2.00000
56 -15.3410 2.00000
57 -15.2609 2.00000
58 -15.2270 2.00000
59 -15.0464 2.00000
60 -14.9831 2.00000
61 -14.9661 2.00000
62 -14.7623 2.00000
63 -14.7325 2.00000
64 -14.7006 2.00000
65 -14.4000 2.00000
66 -14.3242 2.00000
67 -14.2670 2.00000
68 -14.1946 2.00000
69 -14.1757 2.00000
70 -14.1514 2.00000
71 -14.0611 2.00000
72 -14.0068 2.00000
73 -13.9631 2.00000
74 -13.9499 2.00000
75 -13.9030 2.00000
76 -13.8425 2.00000
77 -13.6936 2.00000
78 -13.6320 2.00000
79 -13.4718 2.00000
80 -13.3641 2.00000
81 -13.0206 2.00000
82 -12.8993 2.00000
83 -12.8715 2.00000
84 -12.7568 2.00000
85 -12.6390 2.00000
86 -12.5385 2.00000
87 -12.5240 2.00000
88 -12.4810 2.00000
89 -12.4259 2.00000
90 -12.2648 2.00000
91 -12.1547 2.00000
92 -11.9858 2.00000
93 -11.9374 2.00000
94 -11.7148 2.00000
95 -11.6773 2.00000
96 -11.5973 2.00000
97 -11.4444 2.00000
98 -11.4293 2.00000
99 -11.3023 2.00000
100 -11.1809 2.00000
101 -11.1446 2.00000
102 -11.0503 2.00000
103 -11.0219 2.00000
104 -10.9725 2.00000
105 -10.9501 2.00000
106 -10.8750 2.00000
107 -10.8114 2.00000
108 -10.6670 2.00000
109 -10.6248 2.00000
110 -10.5497 2.00000
111 -10.5279 2.00000
112 -10.5041 2.00000
113 -10.3985 2.00000
114 -10.3550 2.00000
115 -10.3123 2.00000
116 -10.2497 2.00000
117 -10.2446 2.00000
118 -10.1780 2.00000
119 -10.1635 2.00000
120 -10.0796 2.00000
121 -10.0363 2.00000
122 -9.9834 2.00000
123 -9.8983 2.00000
124 -9.7784 2.00000
125 -9.6902 2.00000
126 -9.5520 2.00000
127 -9.4508 2.00000
128 -9.3965 2.00000
129 -9.3089 2.00000
130 -9.1970 2.00000
131 -9.1538 2.00000
132 -9.0960 2.00000
133 -9.0776 2.00000
134 -9.0216 2.00000
135 -8.9271 2.00000
136 -8.8391 2.00000
137 -8.7937 2.00000
138 -8.7781 2.00000
139 -8.7650 2.00000
140 -8.6839 2.00000
141 -8.6726 2.00000
142 -8.4436 2.00000
143 -8.3796 2.00000
144 -8.3265 2.00000
145 -8.2614 2.00000
146 -8.1222 2.00000
147 -8.0843 2.00000
148 -8.0550 2.00000
149 -7.9942 2.00000
150 -7.8806 2.00000
151 -7.8408 2.00000
152 -7.8197 2.00000
153 -7.7723 2.00000
154 -7.7586 2.00000
155 -7.6871 2.00000
156 -7.6451 2.00000
157 -7.6006 2.00000
158 -7.5508 2.00000
159 -7.5068 2.00000
160 -7.4001 2.00000
161 -7.3688 2.00000
162 -7.3203 2.00000
163 -7.2774 2.00000
164 -7.1926 2.00000
165 -7.1742 2.00000
166 -7.1376 2.00000
167 -7.1172 2.00000
168 -7.0990 2.00000
169 -7.0945 2.00000
170 -7.0802 2.00000
171 -7.0299 2.00000
172 -7.0079 2.00000
173 -6.9978 2.00000
174 -6.9785 2.00000
175 -6.9406 2.00000
176 -6.9129 2.00000
177 -6.8868 2.00000
178 -6.8659 2.00000
179 -6.8297 2.00000
180 -6.7994 2.00000
181 -6.7887 2.00000
182 -6.7712 2.00000
183 -6.7238 2.00000
184 -6.7169 2.00000
185 -6.6666 2.00000
186 -6.6636 2.00000
187 -6.6375 2.00000
188 -6.6159 2.00000
189 -6.5667 2.00000
190 -6.5498 2.00000
191 -6.5004 2.00000
192 -6.4548 2.00000
193 -6.4348 2.00000
194 -6.4185 2.00000
195 -6.3749 2.00000
196 -6.3566 2.00000
197 -6.3530 2.00000
198 -6.3327 2.00000
199 -6.3136 2.00000
200 -6.2689 2.00000
201 -6.2480 2.00000
202 -6.2039 2.00000
203 -6.1720 2.00000
204 -6.1580 2.00000
205 -6.1234 2.00000
206 -6.1022 2.00000
207 -6.0839 2.00000
208 -6.0733 2.00000
209 -6.0261 2.00000
210 -6.0005 2.00000
211 -5.9805 2.00000
212 -5.9710 2.00000
213 -5.9265 2.00000
214 -5.9189 2.00000
215 -5.8914 2.00000
216 -5.8840 2.00000
217 -5.8686 2.00000
218 -5.8442 2.00000
219 -5.8263 2.00000
220 -5.8018 2.00000
221 -5.7750 2.00000
222 -5.7466 2.00000
223 -5.7299 2.00000
224 -5.6872 2.00000
225 -5.6683 2.00000
226 -5.6577 2.00000
227 -5.6138 2.00000
228 -5.5923 2.00000
229 -5.5512 2.00000
230 -5.5276 2.00000
231 -5.5071 2.00000
232 -5.4948 2.00000
233 -5.4931 2.00000
234 -5.4371 2.00000
235 -5.4259 2.00000
236 -5.3767 2.00000
237 -5.3544 2.00000
238 -5.3325 2.00000
239 -5.3013 2.00000
240 -5.2818 2.00000
241 -5.2588 2.00000
242 -5.2297 2.00000
243 -5.2169 2.00000
244 -5.1843 2.00000
245 -5.1663 2.00000
246 -5.1540 2.00000
247 -5.0937 2.00000
248 -5.0794 2.00000
249 -5.0690 2.00000
250 -5.0543 2.00000
251 -5.0327 2.00000
252 -4.9863 2.00000
253 -4.9554 2.00000
254 -4.9408 2.00000
255 -4.9124 2.00000
256 -4.8936 2.00000
257 -4.8287 2.00000
258 -4.8183 2.00000
259 -4.7920 2.00000
260 -4.7591 2.00000
261 -4.7454 2.00000
262 -4.7109 2.00000
263 -4.6681 2.00000
264 -4.6163 2.00000
265 -4.6041 2.00000
266 -4.5374 2.00000
267 -4.4644 2.00000
268 -4.3736 2.00000
269 -4.3248 2.00000
270 -4.2914 2.00000
271 -4.2680 2.00000
272 -4.1246 2.00000
273 -4.1184 2.00000
274 -4.0879 2.00000
275 -4.0587 2.00000
276 -3.9694 2.00000
277 -3.9658 2.00000
278 -3.8438 2.00000
279 -3.7882 2.00000
280 -3.6859 2.00000
281 -3.5799 2.00000
282 -3.5382 2.00000
283 -3.4290 2.00000
284 -3.4183 2.00000
285 -3.4012 2.00000
286 -3.3869 2.00000
287 -3.2531 2.00000
288 -3.1123 2.00000
289 -3.0395 2.00000
290 -2.9643 2.00000
291 -2.9122 2.00000
292 -2.8814 2.00000
293 -2.8477 2.00000
294 -2.8459 2.00000
295 -2.8263 2.00000
296 -2.7888 2.00000
297 -2.7597 2.00000
298 -2.7298 2.00000
299 -2.7182 2.00000
300 -2.6574 2.00000
301 -2.6115 2.00000
302 -2.6043 2.00000
303 -2.5779 2.00000
304 -2.5372 2.00000
305 -2.4917 2.00000
306 -2.4708 2.00000
307 -2.4519 2.00000
308 -2.3692 2.00000
309 -2.3547 2.00000
310 -2.3476 2.00000
311 -2.3314 2.00000
312 -2.2976 2.00000
313 -2.2767 2.00000
314 -2.2669 2.00000
315 -2.2105 2.00000
316 -2.1955 2.00000
317 -2.1644 2.00000
318 -2.0535 2.00000
319 -1.9675 2.00000
320 -1.9165 2.00000
321 -1.8754 2.00000
322 -1.8380 2.00000
323 -1.8282 2.00000
324 -1.7942 2.00000
325 -1.7832 2.00000
326 -1.7689 2.00000
327 -1.7520 2.00000
328 -1.7202 2.00000
329 -1.6626 2.00000
330 -1.6234 2.00000
331 -1.6172 2.00000
332 -1.5381 2.00000
333 -1.5268 2.00000
334 -1.4828 2.00000
335 -1.4776 2.00000
336 -1.4461 2.00000
337 -1.4293 2.00000
338 -1.3901 2.00000
339 -1.3742 2.00000
340 -1.2947 2.00000
341 -1.1871 2.00000
342 -0.8761 2.00237
343 -0.7017 2.04399
344 -0.6303 2.07041
345 -0.5340 1.97198
346 -0.5147 1.91126
347 0.5080 -0.00000
348 0.6152 -0.00000
349 0.8126 -0.00000
350 0.8719 -0.00000
351 1.0478 -0.00000
352 1.1775 -0.00000
353 1.6283 -0.00000
354 1.6455 -0.00000
355 1.7950 -0.00000
356 1.8182 -0.00000
357 1.8680 -0.00000
358 1.9379 -0.00000
359 1.9540 -0.00000
360 2.1396 -0.00000
361 2.2033 -0.00000
362 2.7045 -0.00000
363 2.9424 -0.00000
364 3.0373 -0.00000
365 3.0493 -0.00000
366 3.1005 -0.00000
367 3.1915 -0.00000
368 3.2144 -0.00000
369 3.2482 -0.00000
370 3.3304 -0.00000
371 3.3444 -0.00000
372 3.3811 -0.00000
373 3.4090 -0.00000
374 3.4992 -0.00000
375 3.5706 -0.00000
376 3.5736 -0.00000
377 3.6143 -0.00000
378 3.6336 -0.00000
379 3.7146 -0.00000
380 3.8022 -0.00000
381 3.8389 -0.00000
382 4.0148 -0.00000
383 4.0990 -0.00000
384 4.2006 -0.00000
385 4.4275 -0.00000
386 4.5924 -0.00000
387 4.6247 -0.00000
388 4.6572 -0.00000
389 4.6780 -0.00000
390 4.6952 -0.00000
391 4.7499 -0.00000
392 4.7822 -0.00000
393 4.8229 -0.00000
394 4.8470 -0.00000
395 4.8942 -0.00000
396 4.9651 0.00000
397 4.9830 0.00000
398 5.0120 0.00000
399 5.0324 0.00000
400 5.0579 0.00000
401 5.0738 0.00000
402 5.1223 0.00000
403 5.1307 0.00000
404 5.1628 0.00000
405 5.2480 0.00000
406 5.2759 0.00000
407 5.4027 0.00000
408 5.4506 0.00000
409 5.4990 0.00000
410 5.5630 0.00000
411 5.6375 0.00000
412 5.6996 0.00000
413 5.7382 0.00000
414 5.8315 0.00000
415 5.9067 0.00000
416 5.9782 0.00000
417 6.0180 0.00000
418 6.1148 0.00000
419 6.1836 0.00000
420 6.2064 0.00000
421 6.2507 0.00000
422 6.3072 0.00000
423 6.3573 0.00000
424 6.3921 0.00000
425 6.4022 0.00000
426 6.4628 0.00000
427 6.5465 0.00000
428 6.5947 0.00000
429 6.6286 0.00000
430 6.7039 0.00000
431 6.7306 0.00000
432 6.7468 0.00000
433 6.7630 0.00000
434 6.8123 0.00000
435 6.8228 0.00000
436 6.8801 0.00000
437 6.9161 0.00000
438 6.9471 0.00000
439 6.9685 0.00000
440 7.0222 0.00000
441 7.0335 0.00000
442 7.0620 0.00000
443 7.1085 0.00000
444 7.1631 0.00000
445 7.1728 0.00000
446 7.2054 0.00000
447 7.2266 0.00000
448 7.2556 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.454 -0.030 -0.313 -0.106 -0.003 -0.070
-4.360 2.234 0.287 0.051 0.240 0.067 0.003 0.045
-0.454 0.287 1.888 -0.199 0.247 0.204 -0.039 0.035
-0.030 0.051 -0.199 1.398 0.209 -0.039 0.119 0.027
-0.313 0.240 0.247 0.209 1.527 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 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 900.29908 900.29908 900.29908
Ewald -3813.05541 73.57907 -2990.25242 -210.19003 2272.71726 1119.77146
Hartree 5996.30313 9646.81238 6507.84748 -327.28273 1155.07813 208.22406
E(xc) -2772.52052 -2774.41800 -2772.16269 0.97113 5.86898 4.88591
Local -10817.86483-18447.81657-12210.38083 563.71212 -3355.45311 -1248.42528
n-local -1259.96494 -1258.77316 -1257.85791 -8.03158 0.07699 -5.22340
augment 137.06133 139.38034 140.80914 -0.35996 2.29493 0.25490
Kinetic 11609.89976 11705.10646 11661.92244 -17.50472 -83.30447 -74.87979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8424075 -15.8303834 -19.7757139 1.3142293 -2.7213004 4.6078571
in kB -13.0056894 -10.3760115 -12.9619751 0.8614105 -1.7836740 3.0202160
external PRESSURE = -12.1145586 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.136E+02 -.764E+02 0.524E+02 0.147E+02 0.787E+02 -.354E+01 -.115E+01 -.226E+01 -.322E-02 0.773E-03 -.281E-02
-.557E+02 0.705E+02 -.960E+02 0.562E+02 -.711E+02 0.966E+02 -.522E+00 0.658E+00 -.587E+00 0.103E-02 0.958E-03 -.160E-02
-.513E+02 -.251E+02 -.191E+02 0.519E+02 0.262E+02 0.189E+02 -.613E+00 -.106E+01 0.204E+00 0.203E-03 -.288E-03 -.122E-02
-.291E+02 -.345E+01 -.408E+01 0.327E+02 0.431E+01 0.672E+01 -.356E+01 -.861E+00 -.265E+01 -.263E-02 -.142E-02 -.178E-02
-.541E+02 -.757E+02 -.526E+01 0.543E+02 0.791E+02 0.360E+01 -.167E+00 -.340E+01 0.167E+01 -.315E-03 -.429E-03 -.206E-02
-.592E+02 -.767E+01 0.189E+01 0.587E+02 0.814E+01 -.302E+01 0.537E+00 -.486E+00 0.115E+01 0.157E-03 -.237E-02 -.154E-02
-.398E+02 0.109E+03 -.436E+02 0.394E+02 -.110E+03 0.433E+02 0.451E+00 0.108E+01 0.284E+00 0.634E-03 -.364E-03 -.314E-02
-.357E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.126E+03 0.256E+00 0.293E+01 -.118E+01 0.136E-02 0.267E-03 -.217E-02
-.910E+01 0.696E+02 0.270E+02 0.658E+01 -.704E+02 -.304E+02 0.252E+01 0.814E+00 0.348E+01 0.236E-02 -.227E-02 -.234E-02
-.444E+02 0.231E+02 0.217E+02 0.415E+02 -.250E+02 -.246E+02 0.288E+01 0.196E+01 0.287E+01 0.882E-03 -.396E-03 -.124E-02
-.331E+02 0.229E+02 0.862E+01 0.344E+02 -.203E+02 -.308E+01 -.131E+01 -.252E+01 -.554E+01 0.106E-02 -.315E-02 -.524E-03
-.970E+02 -.434E+02 0.117E+03 0.985E+02 0.441E+02 -.118E+03 -.152E+01 -.683E+00 0.129E+01 0.272E-02 0.347E-03 -.715E-04
-.608E+02 -.899E+02 0.921E+02 0.628E+02 0.914E+02 -.927E+02 -.194E+01 -.144E+01 0.606E+00 0.125E-02 -.372E-03 -.244E-03
0.361E+02 -.363E+01 0.101E+03 -.362E+02 0.363E+00 -.108E+03 0.111E+00 0.326E+01 0.672E+01 0.113E-02 -.416E-03 0.306E-02
0.147E+03 0.603E+02 -.512E+01 -.148E+03 -.609E+02 0.616E+01 0.135E+01 0.615E+00 -.106E+01 0.112E-03 -.330E-02 0.277E-02
0.129E+03 0.994E+02 0.467E+01 -.130E+03 -.100E+03 -.465E+01 0.146E+01 0.906E+00 -.484E-02 0.804E-04 -.453E-02 0.718E-04
-.134E+02 -.721E+02 0.714E+02 0.170E+02 0.786E+02 -.697E+02 -.362E+01 -.654E+01 -.173E+01 -.283E-03 -.108E-02 0.189E-02
-.103E+03 0.940E+01 0.628E+02 0.105E+03 -.110E+02 -.631E+02 -.195E+01 0.162E+01 0.279E+00 -.131E-02 -.796E-03 0.997E-03
-.140E+03 -.171E+02 0.232E+02 0.142E+03 0.166E+02 -.235E+02 -.223E+01 0.414E+00 0.326E+00 -.136E-02 0.897E-03 -.129E-02
-.264E+02 -.256E+01 0.363E+02 0.238E+02 -.279E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 -.483E-03 0.186E-03 -.154E-02
0.620E+02 -.838E+02 0.127E+02 -.635E+02 0.846E+02 -.120E+02 0.143E+01 -.819E+00 -.730E+00 0.509E-03 -.178E-03 -.195E-03
0.914E+02 -.601E+02 0.642E+02 -.934E+02 0.601E+02 -.642E+02 0.199E+01 -.455E-01 0.613E-01 -.110E-02 -.177E-02 0.164E-02
-.337E+02 -.166E+02 -.253E+02 0.346E+02 0.202E+02 0.276E+02 -.917E+00 -.355E+01 -.232E+01 0.100E-02 0.280E-03 -.113E-02
-.427E+02 0.292E+02 -.463E+02 0.437E+02 -.291E+02 0.472E+02 -.963E+00 -.482E-01 -.924E+00 -.966E-03 0.182E-02 0.447E-03
0.349E+02 -.466E+02 -.107E+02 -.354E+02 0.477E+02 0.111E+02 0.472E+00 -.111E+01 -.340E+00 -.297E-03 -.431E-03 0.171E-02
-.294E+02 -.304E+02 -.227E+02 0.310E+02 0.334E+02 0.256E+02 -.156E+01 -.295E+01 -.297E+01 0.312E-03 -.606E-05 -.206E-03
0.106E+03 -.642E+02 -.283E+01 -.109E+03 0.660E+02 0.155E+01 0.232E+01 -.180E+01 0.127E+01 -.132E-02 -.689E-03 0.224E-02
0.984E+02 -.194E+02 -.290E+02 -.993E+02 0.194E+02 0.283E+02 0.900E+00 0.925E-03 0.763E+00 -.746E-03 -.171E-02 0.204E-02
0.291E+02 0.525E+02 -.659E+02 -.287E+02 -.537E+02 0.658E+02 -.391E+00 0.125E+01 0.124E+00 -.168E-02 -.415E-04 0.254E-03
-.469E+02 0.831E+02 -.775E+02 0.494E+02 -.853E+02 0.792E+02 -.248E+01 0.214E+01 -.169E+01 -.256E-03 0.101E-02 0.337E-03
0.829E+02 0.256E+02 -.411E+02 -.849E+02 -.286E+02 0.386E+02 0.203E+01 0.298E+01 0.249E+01 -.232E-03 0.135E-02 0.175E-02
0.645E+02 0.181E+02 -.501E+02 -.657E+02 -.218E+02 0.483E+02 0.125E+01 0.372E+01 0.175E+01 -.750E-03 0.728E-03 0.320E-02
0.789E+02 -.553E+02 -.595E+02 -.748E+02 0.608E+02 0.604E+02 -.417E+01 -.548E+01 -.887E+00 -.107E-02 0.101E-02 0.132E-02
0.267E+02 0.603E+02 -.142E+03 -.263E+02 -.616E+02 0.145E+03 -.403E+00 0.133E+01 -.251E+01 -.994E-04 0.226E-03 0.108E-02
-.398E+02 0.552E+02 -.126E+03 0.409E+02 -.557E+02 0.127E+03 -.106E+01 0.468E+00 -.147E+01 -.610E-03 -.124E-02 -.569E-04
0.709E+02 0.127E+02 -.345E+01 -.763E+02 -.174E+02 0.320E+01 0.539E+01 0.469E+01 0.249E+00 -.567E-03 0.214E-03 -.579E-03
0.116E+03 -.857E+02 0.767E+02 -.117E+03 0.883E+02 -.788E+02 0.628E+00 -.261E+01 0.216E+01 -.179E-02 0.925E-03 0.407E-03
0.134E+03 -.800E+02 0.649E+02 -.136E+03 0.809E+02 -.670E+02 0.106E+01 -.959E+00 0.206E+01 -.135E-02 0.153E-02 0.298E-02
-.422E+02 -.750E+01 -.551E+02 0.439E+02 0.973E+01 0.615E+02 -.169E+01 -.222E+01 -.640E+01 -.396E-03 0.166E-02 -.104E-02
-.163E+03 0.370E+01 0.249E+01 0.165E+03 -.434E+01 -.364E+01 -.202E+01 0.641E+00 0.116E+01 0.963E-03 0.262E-02 -.141E-02
-.189E+03 -.174E+02 -.244E+02 0.191E+03 0.170E+02 0.245E+02 -.219E+01 0.385E+00 -.117E+00 0.805E-04 0.245E-02 -.108E-02
-.772E+02 -.292E+02 0.195E+02 0.765E+02 0.282E+02 -.260E+02 0.693E+00 0.101E+01 0.651E+01 -.120E-03 0.186E-02 -.959E-03
0.798E+02 -.499E+02 -.397E+02 -.812E+02 0.504E+02 0.403E+02 0.141E+01 -.496E+00 -.659E+00 -.119E-02 0.117E-02 -.483E-03
0.129E+03 -.911E+01 -.148E+02 -.131E+03 0.936E+01 0.145E+02 0.213E+01 -.250E+00 0.311E+00 -.214E-02 0.135E-02 -.195E-03
-.298E+02 -.877E+01 -.350E+02 0.295E+02 0.108E+02 0.389E+02 0.246E+00 -.200E+01 -.387E+01 0.949E-05 -.332E-03 -.499E-03
0.484E+02 0.296E+02 0.844E+01 -.492E+02 -.299E+02 -.746E+01 0.843E+00 0.307E+00 -.996E+00 0.115E-02 -.169E-02 -.377E-03
-.514E+02 -.615E+02 0.586E+02 0.520E+02 0.625E+02 -.582E+02 -.612E+00 -.979E+00 -.479E+00 0.121E-02 -.636E-03 -.208E-03
-.398E+02 -.484E+02 0.122E+02 0.390E+02 0.491E+02 -.815E+01 0.755E+00 -.700E+00 -.410E+01 -.163E-03 0.132E-02 -.697E-03
-.102E+03 -.792E+02 0.989E+02 0.104E+03 0.811E+02 -.990E+02 -.243E+01 -.185E+01 0.119E+00 -.496E-03 -.823E-04 -.910E-03
-.194E+02 -.184E+02 0.921E+02 0.202E+02 0.184E+02 -.927E+02 -.776E+00 0.548E-01 0.612E+00 -.776E-03 0.209E-03 -.538E-04
0.114E+03 0.445E+02 0.796E+02 -.115E+03 -.452E+02 -.800E+02 0.892E+00 0.691E+00 0.319E+00 0.539E-03 -.113E-02 -.417E-03
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.852E+02 -.263E+02 0.257E+01 0.225E+01 -.266E+00 0.462E-03 -.190E-02 0.902E-03
0.739E+02 0.294E+02 0.632E+02 -.727E+02 -.306E+02 -.668E+02 -.121E+01 0.116E+01 0.361E+01 0.193E-03 -.221E-02 0.392E-03
-.182E+02 -.441E+02 0.129E+02 0.172E+02 0.475E+02 -.174E+02 0.101E+01 -.341E+01 0.450E+01 0.329E-03 0.683E-03 0.117E-02
0.373E+02 -.157E+02 -.692E+02 -.390E+02 0.174E+02 0.749E+02 0.169E+01 -.175E+01 -.572E+01 0.730E-03 0.158E-02 0.947E-03
0.160E+03 0.215E+02 0.442E+01 -.163E+03 -.222E+02 -.593E+01 0.243E+01 0.735E+00 0.151E+01 0.111E-02 0.141E-02 0.994E-03
0.157E+03 0.152E+02 -.283E+02 -.158E+03 -.158E+02 0.281E+02 0.153E+01 0.605E+00 0.237E+00 0.482E-03 0.240E-03 0.188E-02
-.155E+02 -.387E+02 -.261E+02 0.172E+02 0.369E+02 0.188E+02 -.174E+01 0.179E+01 0.728E+01 -.382E-04 0.922E-04 0.208E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.171E+01 -.716E+00 -.870E+00 0.188E-02 0.904E-03 0.918E-03
-.144E+03 -.392E+02 -.993E+02 0.147E+03 0.389E+02 0.997E+02 -.228E+01 0.274E+00 -.340E+00 0.245E-02 0.187E-02 0.513E-03
0.239E+01 -.261E+02 -.159E+02 -.839E+01 0.296E+02 0.183E+02 0.599E+01 -.346E+01 -.244E+01 0.114E-02 -.158E-02 -.251E-03
0.371E+02 -.375E+02 0.104E+03 -.376E+02 0.381E+02 -.106E+03 0.467E+00 -.536E+00 0.261E+01 0.595E-03 -.820E-03 0.122E-02
0.970E+02 -.625E+02 0.127E+03 -.979E+02 0.634E+02 -.128E+03 0.889E+00 -.932E+00 0.110E+01 0.959E-03 -.224E-02 0.394E-04
0.311E+02 0.402E+02 0.481E+02 -.275E+02 -.440E+02 -.511E+02 -.363E+01 0.387E+01 0.305E+01 0.165E-03 -.165E-02 0.505E-04
-.168E+02 0.500E+02 -.114E+03 0.168E+02 -.498E+02 0.115E+03 0.389E-01 -.210E+00 -.922E+00 0.820E-04 -.123E-02 0.511E-03
-.758E+02 0.535E+02 -.945E+02 0.767E+02 -.542E+02 0.957E+02 -.979E+00 0.791E+00 -.114E+01 0.788E-03 -.166E-02 0.100E-02
0.550E+02 -.146E+01 0.407E+02 -.566E+02 0.415E+01 -.379E+02 0.164E+01 -.269E+01 -.281E+01 0.135E-02 -.190E-02 -.597E-03
0.824E+02 0.511E+02 0.434E+02 -.835E+02 -.516E+02 -.430E+02 0.111E+01 0.563E+00 -.405E+00 0.172E-02 -.154E-02 -.162E-03
-.304E+02 -.225E+02 0.200E+02 0.306E+02 0.235E+02 -.194E+02 -.158E+00 -.954E+00 -.673E+00 0.956E-03 -.912E-03 0.166E-03
0.392E+02 -.954E+01 0.204E+02 -.417E+02 0.113E+02 -.174E+02 0.242E+01 -.175E+01 -.308E+01 0.170E-02 -.103E-02 -.157E-02
-.116E+03 -.443E+02 -.425E+01 0.119E+03 0.464E+02 0.417E+01 -.266E+01 -.211E+01 0.751E-01 0.256E-02 -.264E-03 0.719E-03
-.794E+02 0.187E+02 -.184E+02 0.804E+02 -.184E+02 0.180E+02 -.108E+01 -.257E+00 0.357E+00 0.406E-03 0.331E-03 0.271E-02
0.583E+02 0.919E+02 0.379E+00 -.589E+02 -.927E+02 -.112E+01 0.570E+00 0.762E+00 0.742E+00 0.472E-03 -.519E-03 0.176E-02
0.139E+03 0.961E+02 0.386E+02 -.141E+03 -.979E+02 -.388E+02 0.239E+01 0.177E+01 0.199E+00 -.287E-03 -.174E-02 0.142E-02
-.715E+01 0.751E+02 0.327E+01 0.960E+01 -.774E+02 -.596E+01 -.245E+01 0.225E+01 0.269E+01 -.214E-03 0.419E-03 0.157E-02
-.523E+02 0.447E+02 -.423E+02 0.535E+02 -.476E+02 0.394E+02 -.118E+01 0.289E+01 0.293E+01 -.573E-03 -.146E-03 0.240E-02
-.190E+02 0.959E+00 -.744E+02 0.160E+02 0.435E+01 0.765E+02 0.298E+01 -.533E+01 -.211E+01 -.697E-03 0.199E-02 0.206E-02
0.767E+02 0.651E+02 0.534E+02 -.785E+02 -.668E+02 -.549E+02 0.178E+01 0.163E+01 0.148E+01 0.142E-02 0.121E-02 0.316E-02
0.716E+02 0.622E+02 0.146E+02 -.737E+02 -.630E+02 -.149E+02 0.209E+01 0.814E+00 0.337E+00 -.398E-03 0.222E-02 0.218E-02
-.750E+02 0.334E+02 -.644E+02 0.783E+02 -.400E+02 0.630E+02 -.328E+01 0.658E+01 0.134E+01 -.462E-03 0.130E-02 0.119E-02
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.116E+01 -.873E+00 0.114E-02 0.174E-02 0.239E-02
-.155E+03 -.238E+02 -.147E+03 0.157E+03 0.239E+02 0.148E+03 -.257E+01 -.874E-01 -.147E+01 0.454E-03 0.221E-02 0.247E-02
-.474E+02 -.547E+02 0.333E+02 0.444E+02 0.546E+02 -.372E+02 0.299E+01 0.134E+00 0.391E+01 -.124E-02 0.147E-02 0.148E-02
0.613E+00 -.711E+02 -.463E+02 0.558E-01 0.723E+02 0.483E+02 -.655E+00 -.122E+01 -.202E+01 -.711E-03 0.144E-02 -.978E-03
0.118E+03 0.139E+01 0.128E+02 -.120E+03 -.247E+01 -.120E+02 0.201E+01 0.107E+01 -.766E+00 -.488E-03 0.278E-02 0.164E-03
-.221E+02 0.848E+01 0.833E+02 0.258E+02 -.120E+02 -.797E+02 -.370E+01 0.349E+01 -.362E+01 -.136E-02 0.178E-02 0.252E-02
-.838E+02 -.706E+02 0.156E+03 0.854E+02 0.712E+02 -.158E+03 -.161E+01 -.609E+00 0.141E+01 -.247E-03 0.274E-02 0.147E-02
-.135E+03 -.557E+02 0.683E+02 0.138E+03 0.555E+02 -.685E+02 -.320E+01 0.169E+00 0.134E+00 -.398E-03 0.263E-02 0.122E-02
0.413E+02 -.239E+02 0.552E+02 -.419E+02 0.283E+02 -.577E+02 0.568E+00 -.442E+01 0.248E+01 -.104E-02 0.163E-02 0.118E-03
0.955E+01 -.263E+02 -.195E+02 -.102E+02 0.278E+02 0.194E+02 0.690E+00 -.152E+01 0.501E-01 -.871E-03 0.293E-03 0.190E-02
-.758E+02 0.723E+01 0.111E+03 0.759E+02 -.636E+01 -.112E+03 -.755E-01 -.872E+00 0.137E+01 0.216E-03 0.538E-03 0.540E-03
-.154E+02 -.253E+02 0.966E+02 0.131E+02 0.293E+02 -.982E+02 0.230E+01 -.401E+01 0.156E+01 0.636E-03 0.103E-02 0.519E-03
-.132E+03 0.543E+02 0.167E+03 0.133E+03 -.549E+02 -.169E+03 -.888E+00 0.614E+00 0.296E+01 -.741E-03 0.807E-03 0.308E-03
-.105E+03 0.534E+02 0.800E+02 0.106E+03 -.541E+02 -.807E+02 -.515E+00 0.737E+00 0.712E+00 -.105E-02 -.869E-03 -.150E-02
-.453E+02 -.281E+01 -.801E+02 0.455E+02 0.250E+01 0.810E+02 -.225E+00 0.313E+00 -.830E+00 -.972E-03 -.963E-03 -.583E-03
0.237E+02 -.376E+02 -.136E+03 -.253E+02 0.385E+02 0.138E+03 0.161E+01 -.892E+00 -.268E+01 0.417E-03 -.174E-02 0.151E-03
-.178E+02 0.206E+02 -.452E+02 0.201E+02 -.242E+02 0.463E+02 -.227E+01 0.361E+01 -.111E+01 0.268E-03 -.901E-03 -.126E-02
-.288E+02 0.711E+02 0.372E+02 0.314E+02 -.741E+02 -.348E+02 -.255E+01 0.305E+01 -.233E+01 -.117E-02 -.108E-02 -.105E-04
0.407E+02 -.338E+02 0.623E+02 -.438E+02 0.387E+02 -.646E+02 0.317E+01 -.492E+01 0.235E+01 -.339E-03 0.206E-03 -.188E-02
0.660E+02 0.829E+02 0.157E+03 -.666E+02 -.846E+02 -.158E+03 0.613E+00 0.164E+01 0.114E+01 0.993E-03 0.698E-03 -.651E-03
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.484E+02 -.163E+03 0.100E+01 0.838E+00 0.174E+01 0.512E-03 0.173E-02 -.109E-02
0.186E+02 0.140E+02 0.298E+02 -.143E+02 -.195E+02 -.285E+02 -.432E+01 0.552E+01 -.134E+01 -.109E-02 0.107E-02 -.104E-02
-.866E+01 -.111E+03 -.662E+02 0.897E+01 0.113E+03 0.675E+02 -.314E+00 -.190E+01 -.128E+01 -.253E-02 -.201E-02 -.408E-02
-.449E+02 -.963E+02 -.717E+02 0.458E+02 0.970E+02 0.731E+02 -.924E+00 -.694E+00 -.137E+01 -.173E-02 -.101E-02 -.320E-02
0.633E+02 -.459E+01 0.321E+02 -.673E+02 0.652E+01 -.386E+02 0.405E+01 -.193E+01 0.649E+01 0.889E-03 -.162E-02 0.555E-03
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.188E+01 -.996E+00 -.189E+01 0.254E-02 -.356E-02 -.178E-02
0.108E+03 -.739E+02 -.425E+02 -.109E+03 0.746E+02 0.422E+02 0.976E+00 -.691E+00 0.335E+00 0.299E-02 -.294E-02 0.207E-03
0.450E+02 -.431E+02 0.297E+02 -.462E+02 0.439E+02 -.315E+02 0.128E+01 -.845E+00 0.179E+01 0.225E-02 -.133E-03 0.178E-02
-.271E+02 0.450E+02 0.584E+02 0.268E+02 -.448E+02 -.595E+02 0.307E+00 -.209E+00 0.110E+01 0.512E-03 0.829E-03 0.204E-02
-.610E+02 0.709E+02 0.536E+02 0.621E+02 -.714E+02 -.548E+02 -.107E+01 0.465E+00 0.123E+01 0.475E-04 -.569E-03 0.299E-02
0.108E+03 0.537E+01 0.642E+02 -.113E+03 -.522E+01 -.657E+02 0.491E+01 -.166E+00 0.152E+01 -.354E-02 0.868E-03 -.366E-02
-.129E+03 0.350E+02 -.928E+01 0.138E+03 -.362E+02 0.826E+01 -.823E+01 0.116E+01 0.101E+01 0.326E-02 -.329E-02 -.208E-02
-.407E+02 0.393E+02 0.504E+02 0.425E+02 -.409E+02 -.534E+02 -.177E+01 0.164E+01 0.307E+01 0.255E-03 0.167E-02 -.294E-02
0.823E+02 -.723E+02 -.121E+03 -.834E+02 0.748E+02 0.125E+03 0.109E+01 -.248E+01 -.471E+01 -.137E-02 0.756E-03 0.395E-02
-.969E+02 -.145E+02 0.731E+02 0.100E+03 0.135E+02 -.755E+02 -.352E+01 0.101E+01 0.238E+01 -.140E-03 0.173E-02 0.148E-03
0.703E+02 0.229E+01 -.744E+02 -.687E+02 -.377E+01 0.765E+02 -.161E+01 0.149E+01 -.202E+01 0.321E-02 0.144E-02 -.892E-04
0.310E+02 0.627E+02 0.117E+03 -.327E+02 -.644E+02 -.121E+03 0.171E+01 0.172E+01 0.354E+01 0.138E-02 -.274E-02 -.286E-02
-.384E+00 0.213E+02 -.135E+03 0.785E+00 -.218E+02 0.140E+03 -.393E+00 0.484E+00 -.541E+01 0.200E-02 0.105E-02 0.297E-02
0.114E+02 0.896E+02 0.834E+02 -.144E+02 -.965E+02 -.858E+02 0.307E+01 0.690E+01 0.234E+01 -.148E-02 0.355E-02 0.165E-02
0.652E+02 -.279E+02 0.681E+02 -.663E+02 0.285E+02 -.699E+02 0.105E+01 -.611E+00 0.176E+01 0.263E-03 -.254E-02 -.274E-02
0.134E+03 0.858E+01 0.207E+02 -.159E+03 -.236E+02 0.935E+01 0.247E+02 0.150E+02 -.300E+02 -.325E-02 -.108E-01 0.297E-02
0.633E+02 0.173E+03 -.168E+03 -.828E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.734E-02 0.125E-01 -.634E-02
0.723E+02 -.186E+03 0.237E+03 -.828E+02 0.227E+03 -.272E+03 0.105E+02 -.413E+02 0.350E+02 -.708E-02 -.359E-02 -.241E-02
-.273E+02 0.284E+03 -.140E+03 0.365E+02 -.328E+03 0.175E+03 -.916E+01 0.433E+02 -.345E+02 0.721E-02 -.105E-01 -.105E-01
-.169E+03 -.276E+03 0.214E+02 0.183E+03 0.330E+03 -.289E+02 -.139E+02 -.534E+02 0.746E+01 -.407E-03 -.441E-02 0.140E-02
-.641E+02 -.228E+02 0.104E+03 0.842E+02 0.351E+02 -.142E+03 -.201E+02 -.124E+02 0.374E+02 -.514E-02 0.109E-02 -.569E-02
-.103E+03 0.247E+03 -.118E+03 0.130E+03 -.294E+03 0.134E+03 -.276E+02 0.473E+02 -.161E+02 0.347E-02 0.437E-02 -.944E-02
0.158E+03 -.622E+02 0.176E+03 -.196E+03 0.788E+02 -.213E+03 0.380E+02 -.166E+02 0.362E+02 0.571E-04 0.224E-03 -.229E-02
-.117E+03 0.815E+02 -.250E+03 0.159E+03 -.992E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 -.598E-02 0.643E-02 -.453E-03
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.914E+02 0.329E+02 -.441E+02 0.910E+01 -.130E-02 -.206E-02 0.110E-01
-.156E+03 -.258E+02 -.142E+03 0.187E+03 0.178E+02 0.170E+03 -.311E+02 0.792E+01 -.278E+02 0.294E-02 -.276E-02 0.457E-02
-.242E+02 0.216E+03 0.104E+02 -.247E+01 -.262E+03 -.203E+02 0.266E+02 0.461E+02 0.988E+01 0.372E-02 0.287E-02 -.442E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.202E+03 -.388E+02 -.345E+02 0.228E+02 -.371E-02 0.695E-02 -.194E-02
0.345E+03 0.132E+03 0.766E+01 -.395E+03 -.152E+03 0.220E+01 0.501E+02 0.200E+02 -.989E+01 0.152E-02 -.105E-01 0.736E-02
-.252E+03 -.998E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.395E+01 -.410E+02 -.651E-02 0.155E-02 0.410E-02
-.213E+03 -.565E+02 -.192E+03 0.234E+03 0.828E+02 0.217E+03 -.211E+02 -.263E+02 -.248E+02 0.158E-02 0.580E-02 0.307E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.338E+02 0.442E+02 0.131E+02 0.150E-02 -.844E-02 -.598E-03
-.111E+03 -.662E+02 0.196E+03 0.155E+03 0.916E+02 -.216E+03 -.440E+02 -.253E+02 0.200E+02 0.463E-02 -.225E-02 -.492E-02
0.218E+03 0.159E+03 0.161E+02 -.269E+03 -.177E+03 -.680E+01 0.506E+02 0.186E+02 -.930E+01 -.776E-02 0.289E-03 0.359E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 0.197E-02 0.362E-02 0.103E-01
0.113E+03 -.983E+02 -.970E+02 -.122E+03 0.126E+03 0.130E+03 0.840E+01 -.276E+02 -.332E+02 -.185E-02 -.354E-02 -.221E-02
0.218E+03 0.531E+02 -.135E+03 -.244E+03 -.637E+02 0.181E+03 0.254E+02 0.105E+02 -.455E+02 -.126E-01 0.283E-02 0.826E-02
-.227E+03 0.105E+03 0.315E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.372E+02 0.111E-02 0.504E-02 0.723E-02
0.884E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.315E+03 0.240E+02 -.269E+02 -.412E+02 0.658E-02 -.380E-02 -.882E-02
-.105E+02 0.829E+02 0.274E+03 0.172E+02 -.825E+02 -.330E+03 -.674E+01 -.487E+00 0.559E+02 -.168E-02 -.577E-02 -.141E-02
-.104E+02 -.423E+02 0.214E+01 0.106E+02 0.479E+02 -.442E+01 -.204E+00 -.556E+01 0.228E+01 -.422E-04 -.278E-03 -.273E-03
-.433E+01 0.564E+02 -.475E+02 0.381E+01 -.617E+02 0.500E+02 0.511E+00 0.536E+01 -.245E+01 0.188E-04 -.307E-03 -.425E-03
-.421E+02 -.143E+02 0.544E+02 0.455E+02 0.158E+02 -.590E+02 -.340E+01 -.149E+01 0.455E+01 0.674E-03 0.385E-03 -.149E-03
-.242E+02 -.427E+02 0.187E+02 0.280E+02 0.471E+02 -.182E+02 -.384E+01 -.441E+01 -.444E+00 0.240E-03 0.405E-03 0.186E-04
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.115E+01 -.436E+01 -.199E-04 -.725E-03 -.332E-04
0.564E+02 0.469E+02 -.263E+01 -.604E+02 -.512E+02 0.208E+01 0.393E+01 0.427E+01 0.551E+00 0.294E-03 -.427E-03 -.416E-03
-.347E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 -.567E-03 -.261E-03 0.270E-05
-.639E+02 -.507E+01 -.122E+01 0.697E+02 0.526E+01 0.176E+01 -.584E+01 -.187E+00 -.534E+00 -.388E-04 0.285E-04 -.561E-03
0.289E+02 -.352E+02 -.111E+02 -.322E+02 0.394E+02 0.134E+02 0.337E+01 -.421E+01 -.226E+01 -.908E-04 0.101E-04 -.108E-03
0.440E+02 0.105E+01 0.173E+02 -.498E+02 -.186E+01 -.174E+02 0.578E+01 0.812E+00 0.638E-02 0.425E-04 -.383E-03 0.222E-03
0.399E+02 -.227E+02 0.227E+01 -.441E+02 0.261E+02 -.482E+01 0.416E+01 -.335E+01 0.254E+01 -.936E-04 -.272E-03 0.584E-03
-.237E+02 0.310E+02 -.249E+02 0.280E+02 -.343E+02 0.274E+02 -.427E+01 0.329E+01 -.251E+01 -.684E-04 0.317E-03 -.458E-04
-.257E+01 0.382E+02 -.615E+02 0.270E+01 -.427E+02 0.654E+02 -.136E+00 0.450E+01 -.398E+01 0.210E-03 0.322E-03 0.198E-03
-.432E+02 0.233E+02 -.558E+02 0.473E+02 -.236E+02 0.600E+02 -.408E+01 0.244E+00 -.415E+01 0.106E-04 -.193E-05 -.204E-03
0.325E+02 -.248E+02 0.331E+02 -.328E+02 0.295E+02 -.369E+02 0.279E+00 -.470E+01 0.371E+01 -.314E-03 0.145E-03 0.150E-03
0.405E+02 -.272E+02 0.347E+02 -.449E+02 0.278E+02 -.386E+02 0.438E+01 -.596E+00 0.393E+01 -.330E-03 0.245E-03 0.758E-03
-.562E+02 0.219E+01 0.157E+02 0.605E+02 -.357E+01 -.193E+02 -.434E+01 0.137E+01 0.369E+01 -.104E-04 0.491E-03 -.403E-03
-.711E+02 -.902E+01 -.118E+02 0.767E+02 0.921E+01 0.134E+02 -.561E+01 -.199E+00 -.166E+01 0.209E-03 0.467E-03 -.294E-03
0.452E+02 -.285E+02 -.233E+02 -.495E+02 0.301E+02 0.269E+02 0.432E+01 -.157E+01 -.356E+01 -.387E-03 0.837E-04 -.218E-03
0.751E+02 -.191E+01 0.965E+01 -.807E+02 0.152E+01 -.113E+02 0.560E+01 0.381E+00 0.167E+01 -.235E-03 0.110E-03 -.549E-04
-.519E+02 -.367E+02 0.303E+02 0.566E+02 0.404E+02 -.305E+02 -.469E+01 -.361E+01 0.281E+00 -.824E-04 0.168E-03 -.157E-04
0.484E+02 0.328E+02 -.622E+01 -.530E+02 -.364E+02 0.645E+01 0.468E+01 0.362E+01 -.239E+00 0.365E-03 -.187E-03 -.129E-03
0.655E+02 0.179E+02 0.125E+02 -.697E+02 -.201E+02 -.162E+02 0.417E+01 0.218E+01 0.375E+01 0.169E-04 0.108E-03 -.137E-04
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.237E+00 -.155E+01 -.368E-03 -.687E-04 0.658E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.167E+01 -.382E+01 0.171E-03 0.133E-04 -.294E-04
-.711E+02 -.831E+01 -.315E+02 0.768E+02 0.807E+01 0.301E+02 -.576E+01 0.233E+00 0.133E+01 0.420E-03 0.425E-03 0.923E-04
0.117E+02 -.694E+01 0.420E+02 -.110E+02 0.723E+01 -.479E+02 -.742E+00 -.290E+00 0.589E+01 0.550E-03 -.333E-03 0.135E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.282E+01 0.333E+01 0.144E-04 -.404E-03 -.539E-03
-.179E+01 0.146E+02 -.593E+02 0.133E+01 -.144E+02 0.650E+02 0.451E+00 -.222E+00 -.569E+01 0.101E-03 -.160E-03 -.145E-03
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.320E+01 -.147E-03 -.312E-04 0.298E-04
-.402E+02 -.251E+02 -.960E+01 0.449E+02 0.286E+02 0.970E+01 -.473E+01 -.359E+01 -.908E-01 0.200E-03 -.251E-03 0.203E-03
0.556E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.487E+01 0.336E+01 0.957E-01 -.202E-03 -.513E-03 0.228E-03
0.413E+02 0.309E+02 0.387E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.243E+01 -.208E-03 -.129E-03 0.443E-03
0.478E+02 0.295E+02 0.112E+02 -.537E+02 -.296E+02 -.120E+02 0.589E+01 0.347E-01 0.823E+00 0.513E-04 0.525E-03 0.440E-03
-.457E+02 -.330E+02 -.478E+02 0.485E+02 0.373E+02 0.505E+02 -.281E+01 -.426E+01 -.280E+01 -.451E-03 0.325E-03 0.266E-03
-.680E+02 -.681E+01 -.523E+02 0.737E+02 0.614E+01 0.538E+02 -.575E+01 0.660E+00 -.155E+01 -.797E-04 0.969E-03 0.578E-03
0.636E+01 -.261E+02 -.577E+02 -.806E+01 0.278E+02 0.629E+02 0.171E+01 -.164E+01 -.518E+01 -.208E-03 0.290E-03 -.159E-03
0.732E+02 0.115E+02 -.147E+00 -.790E+02 -.124E+02 0.128E+01 0.573E+01 0.799E+00 -.113E+01 -.234E-03 0.750E-03 -.414E-03
-.337E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.152E+01 -.248E+01 0.515E+01 0.407E-04 0.349E-03 0.517E-04
-.411E+02 -.186E+02 0.138E+02 0.468E+02 0.197E+02 -.148E+02 -.577E+01 -.111E+01 0.984E+00 0.552E-04 0.261E-03 0.302E-03
-.405E+02 0.217E+02 0.635E+02 0.428E+02 -.231E+02 -.688E+02 -.230E+01 0.135E+01 0.526E+01 -.504E-04 0.642E-05 0.149E-03
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.158E-03 -.266E-03 0.120E-03
0.230E+02 0.498E+02 0.550E+02 -.230E+02 -.548E+02 -.580E+02 0.484E-01 0.504E+01 0.299E+01 0.388E-03 0.317E-03 0.155E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.660E+02 0.353E+01 0.624E+00 0.463E+01 0.608E-03 0.255E-03 -.291E-04
0.229E-01 -.463E+02 -.372E+02 -.137E+00 0.513E+02 0.401E+02 0.121E+00 -.506E+01 -.295E+01 -.423E-03 -.642E-04 -.662E-03
-.276E+02 -.339E+02 -.468E+02 0.309E+02 0.344E+02 0.516E+02 -.334E+01 -.466E+00 -.477E+01 -.940E-04 -.513E-04 -.372E-03
0.377E+02 -.162E+02 -.447E+02 -.398E+02 0.176E+02 0.501E+02 0.207E+01 -.136E+01 -.534E+01 0.514E-03 -.689E-03 -.194E-03
0.438E+02 -.294E+02 -.180E+02 -.487E+02 0.325E+02 0.184E+02 0.483E+01 -.310E+01 -.427E+00 0.185E-03 -.460E-03 0.207E-03
-.142E+02 0.261E+02 0.248E+02 0.164E+02 -.277E+02 -.298E+02 -.221E+01 0.151E+01 0.507E+01 0.106E-03 0.152E-03 0.902E-03
-.398E+02 0.357E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.464E+00 -.535E-03 0.597E-04 0.739E-03
0.561E+02 0.240E+01 0.319E+02 -.616E+02 -.426E+01 -.362E+02 0.558E+01 0.185E+01 0.432E+01 -.908E-04 0.328E-03 -.195E-03
0.933E+01 -.179E+02 0.175E+02 -.122E+02 0.197E+02 -.224E+02 0.291E+01 -.182E+01 0.486E+01 0.624E-03 -.146E-03 0.522E-03
-----------------------------------------------------------------------------------------------
0.801E+01 0.485E+01 0.606E+02 0.686E-12 0.437E-12 0.700E-12 -.803E+01 -.487E+01 -.606E+02 -.153E-01 -.153E-01 0.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60594 6.02055 11.88662 0.009132 -0.005884 0.007329
0.29938 6.72003 12.48734 -0.006894 0.004482 -0.009244
0.38457 7.99519 11.91009 -0.011612 -0.009622 -0.004729
12.77579 8.10982 10.87768 -0.000474 -0.004592 -0.001612
1.30617 8.93890 12.34742 -0.000507 -0.007572 0.002549
2.11892 8.52369 13.39542 0.005689 -0.013543 0.010022
2.04662 7.20650 0.48484 -0.000592 0.000789 0.007200
1.14067 6.25303 0.03603 0.004971 0.001889 0.007084
2.89667 7.17730 1.70326 0.011072 0.007068 0.020016
3.01232 9.32026 0.76622 0.007323 0.013887 0.009125
3.65728 9.07626 3.13439 0.001225 0.010377 0.003962
4.59269 10.10005 3.27483 -0.009160 -0.002330 0.009586
4.67768 10.81441 4.47148 -0.001317 0.003490 0.006347
3.82191 10.48685 5.52164 0.007603 -0.004550 -0.030410
2.89284 9.44605 5.38959 0.010112 0.009788 -0.015728
2.81124 8.74214 4.20118 -0.002618 0.017808 0.018787
4.46680 12.29270 7.04306 0.000802 0.002445 -0.002875
5.85510 12.39598 7.07853 0.017485 0.007820 0.003152
6.43660 0.05305 7.62425 0.005271 -0.000810 0.001678
5.62701 1.06035 8.15310 -0.002969 0.004986 0.003232
4.23410 0.96306 8.07485 -0.002071 0.001913 -0.001027
3.66020 13.31335 7.53424 -0.003376 0.016875 0.007115
7.18255 2.08719 9.85165 -0.009395 -0.000657 0.000035
7.30097 3.45747 10.42363 -0.009573 -0.005598 -0.010118
6.33989 4.27082 9.81531 0.001937 -0.016078 -0.003650
5.65326 3.47246 8.77590 -0.001356 0.008111 -0.002205
6.13418 5.60105 10.17067 -0.000138 -0.014090 -0.011651
7.00821 6.08440 11.13609 0.015634 -0.004927 0.005172
7.98905 5.27823 11.71979 -0.001726 0.011154 -0.002440
8.16002 3.93451 11.40790 -0.003470 -0.008540 -0.004113
8.84205 6.13159 12.57445 -0.005564 0.001279 -0.000401
7.20023 7.47704 11.62350 -0.002403 -0.001576 -0.001829
9.26176 8.59050 12.57340 0.001499 0.006980 -0.007366
10.26423 8.49887 0.07770 0.003032 0.010618 -0.007386
11.25366 9.47300 0.11031 -0.001291 -0.003249 0.002292
11.22502 10.56370 12.67535 -0.016151 -0.020563 -0.005802
10.19072 10.66612 11.74517 0.002165 -0.003474 -0.002281
9.21130 9.67957 11.68808 0.007659 -0.000373 -0.000328
12.58058 11.97217 0.45744 0.003057 0.008263 0.014856
0.44941 12.10559 0.83303 0.008764 -0.002092 0.009832
0.76884 12.50659 2.13660 -0.008463 0.001453 0.010292
13.20929 12.80877 3.02928 0.004672 -0.002819 0.014646
11.87529 12.78185 2.59889 0.001464 0.000357 -0.004234
11.55625 12.35046 1.32741 0.002467 -0.002940 0.007330
12.55681 12.33479 5.32677 -0.003898 0.004037 0.000474
12.61050 13.05131 6.60662 0.009329 0.013601 -0.011933
0.19369 0.50053 6.50597 0.005071 0.004558 -0.013056
0.67690 0.54969 5.07995 -0.008715 -0.010654 -0.005623
0.61349 1.19275 7.63944 0.002254 -0.001754 -0.001422
13.31617 0.99015 8.79057 0.007845 -0.001895 0.005140
12.15205 0.22656 8.76697 -0.006617 0.002087 0.005928
11.78710 12.91295 7.71249 -0.002118 -0.000852 0.001960
11.45603 0.33472 10.06217 0.001208 -0.000131 0.009731
0.04772 1.51481 10.20686 0.012776 0.000341 -0.005610
11.92281 1.50171 12.22184 0.006251 -0.002316 -0.008568
10.57322 1.51724 12.62079 -0.003514 -0.003404 -0.002412
10.20830 1.93231 0.41865 -0.003383 -0.003779 -0.005119
11.17937 2.39912 1.30582 -0.002363 0.003012 0.007752
12.52464 2.36385 0.93053 0.006231 -0.002723 -0.000931
12.89758 1.92401 13.14590 -0.007640 -0.001687 0.004569
9.78551 3.39369 3.07022 -0.011519 0.010062 0.002672
8.83421 4.03794 2.27188 -0.008700 0.003363 -0.005504
7.76950 4.72256 2.86560 0.002878 -0.005449 0.006934
7.64321 4.76802 4.25279 0.002215 -0.004240 -0.001352
8.58969 4.10587 5.04841 0.003441 -0.003388 -0.012469
9.64889 3.41915 4.46684 -0.006031 0.006423 -0.008660
5.40851 5.39531 5.42311 -0.018809 -0.003712 -0.001206
5.13415 6.53583 6.37275 0.003581 -0.004830 -0.007069
6.24481 7.38803 6.36393 0.002724 -0.001260 -0.006867
7.18819 6.89911 5.33453 -0.008767 -0.004192 -0.001867
6.39204 8.46825 7.23119 -0.002145 0.002164 0.001875
5.32245 8.67825 8.09014 -0.006294 0.002378 0.002723
4.16690 7.89525 8.04954 -0.003421 0.005070 0.005505
4.04089 6.79139 7.20220 -0.004822 0.007869 0.001213
3.16523 8.52134 8.96110 -0.003505 -0.005675 -0.002196
5.12563 9.77777 9.06592 0.002984 0.006223 -0.001000
3.06416 10.81162 10.03863 0.002254 -0.018302 -0.008565
1.69979 10.96698 9.76910 -0.000717 -0.004075 -0.004438
1.03039 12.13457 10.12510 0.000688 0.007564 0.003134
1.73441 13.21313 10.66843 -0.009140 -0.005594 -0.006053
3.06484 13.01531 11.05327 -0.005164 0.002463 0.000229
3.72298 11.81897 10.76552 -0.010917 0.007403 0.000820
1.49352 3.66839 10.06429 0.005969 -0.012556 -0.008030
0.09489 3.08850 10.21681 0.013986 -0.001234 0.012554
12.56996 3.61396 9.23123 -0.017935 -0.005547 0.000741
12.96752 4.32348 8.15050 -0.003878 -0.000621 0.004324
0.90517 4.55009 7.87184 0.000212 -0.000216 -0.018668
1.86176 4.20842 8.76471 -0.004812 -0.005820 0.003781
11.07982 5.88484 7.94646 -0.009618 -0.002810 0.019420
10.87314 7.01175 7.03276 -0.011330 0.003122 0.011165
11.51586 6.72714 5.81919 0.002199 0.003151 -0.018014
12.30092 5.48191 6.00290 -0.010531 0.004242 0.000267
11.39145 7.55338 4.70518 -0.004480 0.000503 -0.007228
10.63541 8.70003 4.92306 0.003520 -0.001090 -0.007009
10.11544 9.03151 6.17623 -0.006666 0.004138 0.006059
10.19164 8.19464 7.27673 0.004456 -0.008083 0.005407
9.33849 10.27855 6.05438 0.008986 -0.010973 -0.014877
10.10056 9.68351 3.94558 -0.005386 0.002869 0.009134
8.61744 11.70981 4.17421 0.011337 -0.011805 0.016262
7.82126 11.59574 3.03093 -0.000734 -0.008710 0.000144
7.02515 12.66592 2.62358 -0.002928 -0.003515 -0.002187
7.03038 0.38019 3.33987 -0.009452 0.018735 -0.011556
7.87092 0.50684 4.45092 -0.003231 0.020161 0.008564
8.66607 12.91794 4.88120 0.003574 0.000533 0.006663
5.58135 1.73659 1.94673 0.006900 -0.005316 0.008448
4.39315 2.46421 2.05239 -0.001970 0.007740 0.016223
3.75018 2.87318 0.88725 -0.000905 0.003789 -0.005150
4.27418 2.58362 13.10246 -0.003312 -0.001489 0.000716
5.45882 1.85161 13.02144 -0.014666 0.007463 -0.002542
6.13237 1.41807 0.70378 0.004050 0.000672 -0.008885
12.06487 6.91316 10.97103 0.001165 -0.007466 0.006433
3.39377 8.49713 1.86156 -0.002769 0.001780 -0.009284
6.18675 2.17207 8.84225 0.006374 0.003721 0.011743
8.40313 7.46887 12.37522 0.018607 0.011716 0.004934
13.38838 13.02901 4.42870 0.006391 0.000853 -0.001886
12.28181 1.07742 10.90671 0.000242 0.003023 0.008402
6.72048 5.64685 4.91408 -0.004374 -0.002184 -0.002488
3.76738 9.68787 9.49975 0.010471 0.000925 -0.002691
12.04460 5.04912 7.34811 0.023929 -0.016068 -0.018214
9.31340 10.59300 4.69203 -0.011593 0.008151 0.010573
3.78353 11.11990 6.73919 0.000102 0.004447 0.012861
12.18408 4.89740 12.12989 -0.007324 -0.019232 0.001118
12.53110 9.01462 10.09189 0.009229 0.002600 0.009142
3.10008 6.24813 2.46962 -0.014614 -0.001828 -0.002445
3.31931 10.49318 0.62400 0.007565 0.017142 0.003044
12.25417 11.50878 12.67289 0.008136 -0.001745 -0.007100
7.76502 1.07275 10.19326 -0.001915 -0.007206 0.008353
4.79607 3.84890 7.98806 0.003407 -0.005586 0.001957
9.76071 5.76996 13.29193 0.012610 0.005195 0.003446
6.48526 8.44589 11.41644 0.002572 0.013062 -0.008318
10.93113 2.77664 2.61887 0.004978 -0.000469 -0.008556
11.94624 11.30135 5.08882 -0.006990 -0.013314 -0.006949
1.50757 1.28271 4.57541 -0.001106 -0.003083 0.012674
10.34510 13.34612 10.34678 0.006035 0.003080 -0.018990
2.25450 3.74472 11.03518 0.013970 0.001429 0.002572
1.23361 1.03086 10.84319 0.003355 -0.012660 0.002231
4.70596 4.44950 5.13300 0.012112 0.001305 -0.008119
8.18299 7.45845 4.89402 -0.001802 -0.001029 0.005312
2.02619 8.12194 9.17479 0.012784 -0.003425 -0.007637
5.93971 10.61586 9.40719 -0.015270 -0.003624 -0.003836
6.20154 1.45154 3.14979 0.002896 0.003654 -0.000617
10.53120 5.67814 9.02810 0.010773 0.015491 -0.027185
13.05073 4.92062 5.22364 0.004420 -0.015310 -0.001653
8.78136 10.89341 6.96025 -0.010960 0.014923 0.013533
10.23666 9.70352 2.73697 0.011538 -0.010576 0.010913
1.34564 9.94579 11.93971 0.007627 0.023527 -0.001476
1.04779 5.26616 0.48928 -0.006065 -0.010721 0.006996
5.23073 10.36911 2.43583 -0.002827 -0.005740 -0.005643
5.38896 11.63281 4.56492 0.003673 0.005196 0.002511
2.21401 9.22750 6.21410 -0.003501 0.012533 0.011747
2.07010 7.95114 4.08888 -0.003350 0.001585 -0.003381
6.50093 11.59189 6.73220 -0.005628 0.006112 -0.002979
7.52092 0.10731 7.71238 -0.015275 0.004197 0.008194
3.60698 1.74283 8.50122 0.011753 -0.001610 0.004892
2.58222 13.17144 7.52893 0.011495 0.000445 -0.005982
5.37084 6.21908 9.70148 -0.003625 0.008385 -0.008903
8.93843 3.32655 11.86848 0.004822 -0.002980 0.006129
10.28710 7.68981 0.79920 -0.004067 -0.012993 0.003531
12.02810 9.42738 0.87406 0.004039 -0.001106 0.011255
10.14665 11.51483 11.06570 0.004810 0.001915 -0.002171
8.41044 9.77027 10.95534 0.000563 -0.007320 -0.011604
1.24796 11.84683 0.13784 -0.001375 -0.004997 -0.002819
1.81202 12.54157 2.45318 -0.009193 -0.001032 0.002003
11.07667 13.07638 3.27933 0.007343 0.000172 0.002101
10.51677 12.28105 1.01076 -0.003987 -0.001009 -0.001273
1.47838 1.85370 7.60475 -0.000915 -0.000060 0.011593
10.92508 12.24449 7.74606 -0.007207 -0.002061 -0.003560
9.80564 1.14323 11.94569 0.001061 -0.003257 -0.002853
9.16021 1.89308 0.71378 -0.002980 0.002995 0.000272
13.28533 2.68312 1.64510 -0.010648 -0.001080 0.001685
0.48545 1.88628 12.89218 -0.006604 -0.006804 -0.000091
8.96116 4.07307 1.19337 -0.004695 -0.001053 -0.005781
7.05196 5.25503 2.23981 -0.008329 0.007447 0.004321
8.50320 4.15206 6.13610 -0.003858 0.006685 0.011779
10.39824 2.91575 5.07955 0.004744 -0.001611 -0.003320
7.26714 9.11779 7.23933 -0.004559 0.001473 0.003460
3.14376 6.17642 7.18546 0.003174 -0.004327 -0.008808
1.12331 10.16705 9.31166 0.004530 -0.001326 -0.004726
13.43133 12.15773 9.96635 0.003377 -0.000903 -0.001378
3.59304 0.34610 11.53701 0.005288 -0.004555 -0.000971
4.76268 11.70093 11.05874 -0.003020 -0.011923 -0.009608
13.23451 3.38372 11.22781 0.004394 0.008403 -0.002473
11.51329 3.44761 9.43552 -0.000890 -0.003532 0.002039
1.17669 5.02782 6.92982 -0.000991 -0.007682 0.003318
2.91404 4.42473 8.58614 0.003529 -0.002009 -0.004772
11.82108 7.30484 3.73404 0.002218 -0.008459 0.009647
9.74098 8.43822 8.23946 0.003143 0.003059 -0.009024
7.80035 10.65624 2.47854 -0.005153 0.014542 0.003277
6.36792 12.55190 1.76253 0.004880 0.003218 0.011967
7.85461 1.44369 5.00461 0.006432 -0.008276 -0.002385
9.29847 13.00776 5.76271 -0.011021 0.009644 -0.014905
4.00827 2.71251 3.04280 -0.003652 0.007920 -0.009244
2.83112 3.45656 0.96393 0.005457 -0.001728 0.000677
5.87611 1.57326 12.05346 -0.004412 -0.002680 0.002379
7.06956 0.86835 0.62770 -0.002664 0.003199 -0.004874
11.28210 6.65940 10.35995 -0.000076 -0.006106 -0.002019
3.75386 2.90663 12.20292 -0.001529 -0.003397 0.001298
-----------------------------------------------------------------------------------
total drift: -0.037250 -0.040960 0.035263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4909498930 eV
energy without entropy= -1428.5397307620 energy(sigma->0) = -1428.50721018
d Force = 0.3628340E-03[ 0.303E-03, 0.422E-03] d Energy = 0.3713885E-03-0.855E-05
d Force =-0.4045043E+00[-0.405E+00,-0.404E+00] d Ewald =-0.4045045E+00 0.236E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000371 1 .order -0.000363 -0.000422 -0.000303
(g-gl).g = 0.291E-02 g.g = 0.276E-02 gl.gl = 0.212E-02
g(Force) = 0.276E-02 g(Stress)= 0.000E+00 ortho =-0.833E-04
gamma = 1.37401
trial = 0.15977
opt step = 0.56693 (harmonic = 0.56693) maximal distance =0.00199462
next E = -1428.491328 (d E = -0.00075)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2561209E-03 (-0.3609092E-01)
number of electron 692.0000039 magnetization
augmentation part 29.5073630 magnetization
free energy = -0.142849069899E+04 energy without entropy= -0.142853941851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.6048364E-03 (-0.7604146E-03)
number of electron 692.0000039 magnetization
augmentation part 29.5074295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
1.0028
free energy = -0.142849130383E+04 energy without entropy= -0.142854010896E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.3246841E-04 (-0.2204308E-04)
number of electron 692.0000039 magnetization
augmentation part 29.5074515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
0.9976 1.9734
free energy = -0.142849127136E+04 energy without entropy= -0.142854004489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.7893686E-06 (-0.7645120E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5074515 magnetization
free energy = -0.142849127057E+04 energy without entropy= -0.142854010752E+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 -57.1266 2 -55.2133 3 -55.2323 4 -57.1508 5 -55.0725
6 -55.2788 7 -55.2975 8 -55.1813 9 -57.2208 10 -57.2377
11 -55.3374 12 -54.4192 13 -54.2995 14 -55.8551 15 -54.3560
16 -54.4704 17 -55.6710 18 -54.2465 19 -54.3467 20 -55.3947
21 -54.3980 22 -54.2346 23 -57.4079 24 -55.5183 25 -55.5162
26 -57.4538 27 -55.4175 28 -55.5239 29 -55.4874 30 -55.3349
31 -57.3829 32 -57.4337 33 -55.3060 34 -54.1094 35 -54.0584
36 -55.4173 37 -53.8651 38 -54.1283 39 -55.5623 40 -54.1277
41 -54.2969 42 -55.2471 43 -54.2559 44 -54.1133 45 -57.2947
46 -55.3211 47 -55.4028 48 -57.2904 49 -55.2704 50 -55.4750
51 -55.2435 52 -55.1891 53 -56.9298 54 -57.4834 55 -55.3652
56 -54.1944 57 -54.2824 58 -55.6918 59 -54.1695 60 -54.2648
61 -55.9710 62 -54.3720 63 -54.5509 64 -55.3977 65 -54.6557
66 -54.4997 67 -57.2056 68 -55.3789 69 -55.3783 70 -57.2688
71 -55.2182 72 -55.3222 73 -55.3691 74 -55.3004 75 -57.3104
76 -57.1598 77 -55.2993 78 -54.1583 79 -54.2129 80 -55.7398
81 -54.1276 82 -54.1798 83 -56.4334 84 -55.0047 85 -55.0013
86 -56.0173 87 -55.1673 88 -54.6043 89 -57.8532 90 -55.5844
91 -55.5885 92 -57.6982 93 -55.3969 94 -55.4254 95 -55.4059
96 -55.3874 97 -57.3315 98 -57.2773 99 -55.4341 100 -54.5331
101 -54.4224 102 -55.8516 103 -54.3048 104 -54.5097 105 -55.4534
106 -53.7832 107 -53.8448 108 -53.6432 109 -53.9739 110 -54.0402
111 -70.2574 112 -70.5966 113 -70.8921 114 -70.8543 115 -70.6751
116 -70.5484 117 -70.5808 118 -70.6773 119 -71.1680 120 -70.7851
121 -77.2497 122 -75.8150 123 -75.7957 124 -75.9222 125 -75.9723
126 -76.8485 127 -76.0777 128 -76.1747 129 -76.1225 130 -76.1358
131 -77.2878 132 -76.0713 133 -75.9256 134 -75.5142 135 -75.7406
136 -77.1810 137 -75.8374 138 -76.0049 139 -75.9982 140 -75.8694
141 -77.1240 142 -76.6825 143 -76.4222 144 -76.0444 145 -75.9698
146 -37.9370 147 -38.0890 148 -37.6050 149 -37.6122 150 -37.7324
151 -37.7429 152 -37.4603 153 -37.4861 154 -37.7285 155 -37.6279
156 -38.3913 157 -38.1949 158 -37.2686 159 -37.3970 160 -36.9392
161 -37.2635 162 -37.3151 163 -37.4069 164 -37.5608 165 -37.4200
166 -38.2673 167 -38.1000 168 -37.2315 169 -37.7064 170 -37.3955
171 -37.4222 172 -37.6076 173 -37.7115 174 -38.0178 175 -37.8499
176 -38.1539 177 -38.2488 178 -37.2562 179 -37.6574 180 -37.3584
181 -37.1889 182 -37.8540 183 -38.0882 184 -38.1684 185 -37.7313
186 -38.3138 187 -38.3506 188 -37.6891 189 -37.7336 190 -37.5856
191 -37.8003 192 -36.8772 193 -37.0356 194 -37.3291 195 -37.5702
196 -39.8413 197 -36.8010
E-fermi : -0.3773 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9755 2.00000
2 -22.6568 2.00000
3 -22.6373 2.00000
4 -22.6039 2.00000
5 -22.5921 2.00000
6 -22.5530 2.00000
7 -22.5516 2.00000
8 -22.5149 2.00000
9 -22.4425 2.00000
10 -22.4186 2.00000
11 -22.3799 2.00000
12 -22.3720 2.00000
13 -22.3334 2.00000
14 -22.2645 2.00000
15 -22.1998 2.00000
16 -22.0824 2.00000
17 -22.0624 2.00000
18 -21.9532 2.00000
19 -21.9084 2.00000
20 -21.8688 2.00000
21 -21.8668 2.00000
22 -21.8461 2.00000
23 -21.7800 2.00000
24 -21.7141 2.00000
25 -21.4767 2.00000
26 -20.2654 2.00000
27 -19.9229 2.00000
28 -19.8635 2.00000
29 -19.8617 2.00000
30 -19.7471 2.00000
31 -19.7087 2.00000
32 -19.7056 2.00000
33 -19.6713 2.00000
34 -19.6277 2.00000
35 -19.3632 2.00000
36 -18.1504 2.00000
37 -18.0775 2.00000
38 -17.9478 2.00000
39 -17.9096 2.00000
40 -17.7266 2.00000
41 -17.2682 2.00000
42 -17.1090 2.00000
43 -17.0906 2.00000
44 -16.9585 2.00000
45 -16.8798 2.00000
46 -16.8208 2.00000
47 -16.7444 2.00000
48 -16.6664 2.00000
49 -16.5671 2.00000
50 -16.3904 2.00000
51 -16.0042 2.00000
52 -15.9311 2.00000
53 -15.8367 2.00000
54 -15.7304 2.00000
55 -15.5988 2.00000
56 -15.3399 2.00000
57 -15.2593 2.00000
58 -15.2289 2.00000
59 -15.0471 2.00000
60 -14.9827 2.00000
61 -14.9657 2.00000
62 -14.7627 2.00000
63 -14.7328 2.00000
64 -14.7009 2.00000
65 -14.4000 2.00000
66 -14.3244 2.00000
67 -14.2669 2.00000
68 -14.1939 2.00000
69 -14.1761 2.00000
70 -14.1515 2.00000
71 -14.0605 2.00000
72 -14.0067 2.00000
73 -13.9632 2.00000
74 -13.9502 2.00000
75 -13.9028 2.00000
76 -13.8423 2.00000
77 -13.6934 2.00000
78 -13.6324 2.00000
79 -13.4717 2.00000
80 -13.3646 2.00000
81 -13.0206 2.00000
82 -12.9001 2.00000
83 -12.8697 2.00000
84 -12.7612 2.00000
85 -12.6389 2.00000
86 -12.5418 2.00000
87 -12.5244 2.00000
88 -12.4814 2.00000
89 -12.4254 2.00000
90 -12.2647 2.00000
91 -12.1537 2.00000
92 -11.9844 2.00000
93 -11.9407 2.00000
94 -11.7196 2.00000
95 -11.6767 2.00000
96 -11.5982 2.00000
97 -11.4443 2.00000
98 -11.4300 2.00000
99 -11.3034 2.00000
100 -11.1816 2.00000
101 -11.1450 2.00000
102 -11.0502 2.00000
103 -11.0221 2.00000
104 -10.9726 2.00000
105 -10.9510 2.00000
106 -10.8750 2.00000
107 -10.8119 2.00000
108 -10.6677 2.00000
109 -10.6247 2.00000
110 -10.5497 2.00000
111 -10.5279 2.00000
112 -10.5039 2.00000
113 -10.3985 2.00000
114 -10.3546 2.00000
115 -10.3134 2.00000
116 -10.2497 2.00000
117 -10.2442 2.00000
118 -10.1780 2.00000
119 -10.1634 2.00000
120 -10.0790 2.00000
121 -10.0365 2.00000
122 -9.9835 2.00000
123 -9.8986 2.00000
124 -9.7785 2.00000
125 -9.6904 2.00000
126 -9.5518 2.00000
127 -9.4508 2.00000
128 -9.3964 2.00000
129 -9.3087 2.00000
130 -9.1970 2.00000
131 -9.1539 2.00000
132 -9.0961 2.00000
133 -9.0773 2.00000
134 -9.0219 2.00000
135 -8.9283 2.00000
136 -8.8396 2.00000
137 -8.7937 2.00000
138 -8.7776 2.00000
139 -8.7649 2.00000
140 -8.6850 2.00000
141 -8.6742 2.00000
142 -8.4434 2.00000
143 -8.3788 2.00000
144 -8.3268 2.00000
145 -8.2617 2.00000
146 -8.1220 2.00000
147 -8.0841 2.00000
148 -8.0559 2.00000
149 -7.9939 2.00000
150 -7.8806 2.00000
151 -7.8412 2.00000
152 -7.8204 2.00000
153 -7.7722 2.00000
154 -7.7584 2.00000
155 -7.6875 2.00000
156 -7.6459 2.00000
157 -7.6009 2.00000
158 -7.5517 2.00000
159 -7.5070 2.00000
160 -7.4006 2.00000
161 -7.3694 2.00000
162 -7.3211 2.00000
163 -7.2780 2.00000
164 -7.1926 2.00000
165 -7.1739 2.00000
166 -7.1377 2.00000
167 -7.1170 2.00000
168 -7.0993 2.00000
169 -7.0947 2.00000
170 -7.0800 2.00000
171 -7.0299 2.00000
172 -7.0081 2.00000
173 -6.9969 2.00000
174 -6.9779 2.00000
175 -6.9407 2.00000
176 -6.9129 2.00000
177 -6.8863 2.00000
178 -6.8651 2.00000
179 -6.8296 2.00000
180 -6.7990 2.00000
181 -6.7882 2.00000
182 -6.7712 2.00000
183 -6.7233 2.00000
184 -6.7171 2.00000
185 -6.6665 2.00000
186 -6.6634 2.00000
187 -6.6374 2.00000
188 -6.6154 2.00000
189 -6.5665 2.00000
190 -6.5502 2.00000
191 -6.5004 2.00000
192 -6.4553 2.00000
193 -6.4347 2.00000
194 -6.4184 2.00000
195 -6.3747 2.00000
196 -6.3569 2.00000
197 -6.3526 2.00000
198 -6.3319 2.00000
199 -6.3122 2.00000
200 -6.2680 2.00000
201 -6.2482 2.00000
202 -6.2041 2.00000
203 -6.1717 2.00000
204 -6.1581 2.00000
205 -6.1235 2.00000
206 -6.1018 2.00000
207 -6.0836 2.00000
208 -6.0746 2.00000
209 -6.0259 2.00000
210 -6.0002 2.00000
211 -5.9809 2.00000
212 -5.9712 2.00000
213 -5.9271 2.00000
214 -5.9187 2.00000
215 -5.8906 2.00000
216 -5.8837 2.00000
217 -5.8686 2.00000
218 -5.8445 2.00000
219 -5.8247 2.00000
220 -5.8017 2.00000
221 -5.7754 2.00000
222 -5.7467 2.00000
223 -5.7301 2.00000
224 -5.6871 2.00000
225 -5.6679 2.00000
226 -5.6575 2.00000
227 -5.6133 2.00000
228 -5.5931 2.00000
229 -5.5512 2.00000
230 -5.5275 2.00000
231 -5.5065 2.00000
232 -5.4951 2.00000
233 -5.4927 2.00000
234 -5.4369 2.00000
235 -5.4259 2.00000
236 -5.3768 2.00000
237 -5.3531 2.00000
238 -5.3320 2.00000
239 -5.3015 2.00000
240 -5.2819 2.00000
241 -5.2586 2.00000
242 -5.2297 2.00000
243 -5.2171 2.00000
244 -5.1851 2.00000
245 -5.1666 2.00000
246 -5.1537 2.00000
247 -5.0935 2.00000
248 -5.0791 2.00000
249 -5.0690 2.00000
250 -5.0534 2.00000
251 -5.0327 2.00000
252 -4.9861 2.00000
253 -4.9556 2.00000
254 -4.9409 2.00000
255 -4.9119 2.00000
256 -4.8935 2.00000
257 -4.8284 2.00000
258 -4.8181 2.00000
259 -4.7921 2.00000
260 -4.7588 2.00000
261 -4.7449 2.00000
262 -4.7111 2.00000
263 -4.6679 2.00000
264 -4.6158 2.00000
265 -4.6039 2.00000
266 -4.5372 2.00000
267 -4.4653 2.00000
268 -4.3737 2.00000
269 -4.3251 2.00000
270 -4.2911 2.00000
271 -4.2678 2.00000
272 -4.1253 2.00000
273 -4.1183 2.00000
274 -4.0880 2.00000
275 -4.0589 2.00000
276 -3.9688 2.00000
277 -3.9658 2.00000
278 -3.8446 2.00000
279 -3.7890 2.00000
280 -3.6861 2.00000
281 -3.5800 2.00000
282 -3.5383 2.00000
283 -3.4287 2.00000
284 -3.4184 2.00000
285 -3.4011 2.00000
286 -3.3877 2.00000
287 -3.2546 2.00000
288 -3.1123 2.00000
289 -3.0391 2.00000
290 -2.9641 2.00000
291 -2.9121 2.00000
292 -2.8828 2.00000
293 -2.8486 2.00000
294 -2.8462 2.00000
295 -2.8259 2.00000
296 -2.7894 2.00000
297 -2.7594 2.00000
298 -2.7294 2.00000
299 -2.7180 2.00000
300 -2.6571 2.00000
301 -2.6115 2.00000
302 -2.6045 2.00000
303 -2.5778 2.00000
304 -2.5373 2.00000
305 -2.4912 2.00000
306 -2.4702 2.00000
307 -2.4511 2.00000
308 -2.3678 2.00000
309 -2.3544 2.00000
310 -2.3470 2.00000
311 -2.3310 2.00000
312 -2.2984 2.00000
313 -2.2763 2.00000
314 -2.2671 2.00000
315 -2.2101 2.00000
316 -2.1952 2.00000
317 -2.1648 2.00000
318 -2.0531 2.00000
319 -1.9672 2.00000
320 -1.9162 2.00000
321 -1.8749 2.00000
322 -1.8377 2.00000
323 -1.8274 2.00000
324 -1.7934 2.00000
325 -1.7830 2.00000
326 -1.7692 2.00000
327 -1.7524 2.00000
328 -1.7202 2.00000
329 -1.6626 2.00000
330 -1.6233 2.00000
331 -1.6171 2.00000
332 -1.5379 2.00000
333 -1.5266 2.00000
334 -1.4831 2.00000
335 -1.4779 2.00000
336 -1.4467 2.00000
337 -1.4293 2.00000
338 -1.3903 2.00000
339 -1.3735 2.00000
340 -1.2942 2.00000
341 -1.1870 2.00000
342 -0.8762 2.00237
343 -0.7017 2.04409
344 -0.6302 2.07045
345 -0.5348 1.97354
346 -0.5144 1.90955
347 0.5096 -0.00000
348 0.6121 -0.00000
349 0.8127 -0.00000
350 0.8710 -0.00000
351 1.0480 -0.00000
352 1.1765 -0.00000
353 1.6277 -0.00000
354 1.6451 -0.00000
355 1.7963 -0.00000
356 1.8190 -0.00000
357 1.8679 -0.00000
358 1.9358 -0.00000
359 1.9535 -0.00000
360 2.1409 -0.00000
361 2.2023 -0.00000
362 2.7061 -0.00000
363 2.9417 -0.00000
364 3.0374 -0.00000
365 3.0498 -0.00000
366 3.1006 -0.00000
367 3.1915 -0.00000
368 3.2146 -0.00000
369 3.2481 -0.00000
370 3.3305 -0.00000
371 3.3445 -0.00000
372 3.3809 -0.00000
373 3.4089 -0.00000
374 3.4995 -0.00000
375 3.5707 -0.00000
376 3.5737 -0.00000
377 3.6147 -0.00000
378 3.6322 -0.00000
379 3.7144 -0.00000
380 3.8022 -0.00000
381 3.8394 -0.00000
382 4.0136 -0.00000
383 4.0986 -0.00000
384 4.2005 -0.00000
385 4.4273 -0.00000
386 4.5925 -0.00000
387 4.6248 -0.00000
388 4.6582 -0.00000
389 4.6793 -0.00000
390 4.6961 -0.00000
391 4.7501 -0.00000
392 4.7825 -0.00000
393 4.8237 -0.00000
394 4.8472 -0.00000
395 4.8951 -0.00000
396 4.9650 0.00000
397 4.9834 0.00000
398 5.0121 0.00000
399 5.0329 0.00000
400 5.0577 0.00000
401 5.0738 0.00000
402 5.1224 0.00000
403 5.1303 0.00000
404 5.1629 0.00000
405 5.2477 0.00000
406 5.2757 0.00000
407 5.4031 0.00000
408 5.4506 0.00000
409 5.4988 0.00000
410 5.5628 0.00000
411 5.6372 0.00000
412 5.6998 0.00000
413 5.7385 0.00000
414 5.8314 0.00000
415 5.9068 0.00000
416 5.9778 0.00000
417 6.0184 0.00000
418 6.1152 0.00000
419 6.1840 0.00000
420 6.2065 0.00000
421 6.2506 0.00000
422 6.3073 0.00000
423 6.3574 0.00000
424 6.3924 0.00000
425 6.4027 0.00000
426 6.4627 0.00000
427 6.5467 0.00000
428 6.5953 0.00000
429 6.6287 0.00000
430 6.7043 0.00000
431 6.7306 0.00000
432 6.7470 0.00000
433 6.7628 0.00000
434 6.8117 0.00000
435 6.8227 0.00000
436 6.8801 0.00000
437 6.9156 0.00000
438 6.9460 0.00000
439 6.9677 0.00000
440 7.0227 0.00000
441 7.0336 0.00000
442 7.0618 0.00000
443 7.1076 0.00000
444 7.1631 0.00000
445 7.1731 0.00000
446 7.2055 0.00000
447 7.2266 0.00000
448 7.2557 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.120 -4.355 -0.450 -0.030 -0.310 -0.105 -0.003 -0.069
-4.355 2.231 0.284 0.051 0.238 0.067 0.003 0.045
-0.450 0.284 1.886 -0.198 0.246 0.204 -0.039 0.035
-0.030 0.051 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.310 0.238 0.246 0.209 1.527 0.034 0.028 0.130
-0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3811.20267 72.59296 -2990.08744 -209.22131 2274.48388 1121.07329
Hartree 5998.11509 9646.52584 6507.26272 -326.97294 1156.15154 208.97925
E(xc) -2772.52195 -2774.42210 -2772.16116 0.97298 5.87082 4.88859
Local -10821.53906-18446.71965-12209.77451 562.54551 -3358.27764 -1250.43708
n-local -1259.97082 -1258.76887 -1257.87806 -8.05773 0.06762 -5.22460
augment 137.06197 139.38406 140.81004 -0.35962 2.29772 0.25573
Kinetic 11609.95937 11705.15329 11661.89951 -17.45721 -83.15968 -74.97041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7989889 -15.9553914 -19.6298208 1.4496866 -2.5657447 4.5647777
in kB -12.9772306 -10.4579479 -12.8663495 0.9501958 -1.6817152 2.9919797
external PRESSURE = -12.1005093 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.486E+02 -.134E+02 -.764E+02 0.522E+02 0.145E+02 0.787E+02 -.354E+01 -.115E+01 -.227E+01 -.256E-02 -.405E-02 0.262E-02
-.558E+02 0.704E+02 -.960E+02 0.563E+02 -.710E+02 0.966E+02 -.519E+00 0.665E+00 -.591E+00 -.268E-02 0.193E-03 0.142E-02
-.514E+02 -.251E+02 -.191E+02 0.520E+02 0.262E+02 0.189E+02 -.601E+00 -.105E+01 0.211E+00 -.386E-02 0.133E-02 0.678E-03
-.290E+02 -.343E+01 -.403E+01 0.325E+02 0.429E+01 0.667E+01 -.355E+01 -.864E+00 -.264E+01 -.116E-02 0.161E-02 0.217E-02
-.541E+02 -.757E+02 -.516E+01 0.542E+02 0.791E+02 0.349E+01 -.167E+00 -.339E+01 0.167E+01 -.349E-02 0.248E-02 0.101E-02
-.592E+02 -.759E+01 0.196E+01 0.587E+02 0.805E+01 -.309E+01 0.538E+00 -.494E+00 0.115E+01 -.283E-02 0.202E-02 0.165E-02
-.398E+02 0.109E+03 -.435E+02 0.394E+02 -.110E+03 0.432E+02 0.442E+00 0.108E+01 0.273E+00 -.289E-02 0.670E-03 0.246E-02
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.126E+03 0.254E+00 0.293E+01 -.117E+01 -.363E-02 -.247E-03 0.802E-03
-.909E+01 0.696E+02 0.271E+02 0.658E+01 -.704E+02 -.305E+02 0.252E+01 0.817E+00 0.347E+01 -.278E-02 0.614E-03 0.219E-02
-.445E+02 0.229E+02 0.218E+02 0.416E+02 -.249E+02 -.246E+02 0.288E+01 0.195E+01 0.287E+01 -.197E-02 0.346E-02 0.142E-02
-.331E+02 0.229E+02 0.862E+01 0.344E+02 -.203E+02 -.309E+01 -.131E+01 -.252E+01 -.554E+01 -.277E-02 0.723E-03 -.120E-02
-.971E+02 -.434E+02 0.117E+03 0.986E+02 0.441E+02 -.118E+03 -.152E+01 -.678E+00 0.129E+01 -.369E-02 -.153E-02 -.411E-03
-.609E+02 -.899E+02 0.922E+02 0.629E+02 0.914E+02 -.928E+02 -.194E+01 -.144E+01 0.600E+00 -.349E-02 -.221E-02 -.814E-03
0.361E+02 -.366E+01 0.101E+03 -.362E+02 0.402E+00 -.108E+03 0.113E+00 0.326E+01 0.672E+01 -.209E-02 -.150E-02 -.446E-02
0.147E+03 0.602E+02 -.519E+01 -.148E+03 -.608E+02 0.625E+01 0.134E+01 0.609E+00 -.104E+01 -.213E-02 -.771E-04 -.232E-02
0.129E+03 0.994E+02 0.464E+01 -.130E+03 -.100E+03 -.461E+01 0.145E+01 0.899E+00 -.681E-02 -.148E-02 0.135E-02 -.230E-02
-.136E+02 -.722E+02 0.714E+02 0.172E+02 0.788E+02 -.697E+02 -.363E+01 -.654E+01 -.173E+01 -.695E-03 0.142E-02 0.158E-03
-.103E+03 0.939E+01 0.628E+02 0.105E+03 -.110E+02 -.631E+02 -.196E+01 0.163E+01 0.284E+00 -.198E-03 -.492E-03 0.106E-02
-.140E+03 -.170E+02 0.231E+02 0.142E+03 0.166E+02 -.235E+02 -.223E+01 0.411E+00 0.324E+00 0.560E-03 -.316E-03 0.178E-02
-.264E+02 -.242E+01 0.363E+02 0.238E+02 -.293E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 -.847E-03 0.427E-03 0.206E-02
0.620E+02 -.838E+02 0.127E+02 -.635E+02 0.846E+02 -.120E+02 0.143E+01 -.820E+00 -.728E+00 -.209E-02 0.645E-03 0.130E-02
0.914E+02 -.601E+02 0.642E+02 -.934E+02 0.601E+02 -.643E+02 0.199E+01 -.489E-01 0.645E-01 -.216E-02 0.103E-02 0.101E-02
-.338E+02 -.165E+02 -.253E+02 0.347E+02 0.200E+02 0.277E+02 -.922E+00 -.355E+01 -.232E+01 0.167E-02 -.107E-02 0.208E-02
-.427E+02 0.290E+02 -.463E+02 0.437E+02 -.290E+02 0.472E+02 -.966E+00 -.431E-01 -.923E+00 0.217E-02 0.690E-03 0.184E-03
0.348E+02 -.467E+02 -.107E+02 -.353E+02 0.478E+02 0.110E+02 0.472E+00 -.111E+01 -.336E+00 0.210E-02 0.529E-03 -.381E-03
-.295E+02 -.305E+02 -.226E+02 0.310E+02 0.334E+02 0.256E+02 -.156E+01 -.295E+01 -.297E+01 0.663E-03 0.657E-03 0.851E-03
0.106E+03 -.643E+02 -.281E+01 -.109E+03 0.660E+02 0.154E+01 0.232E+01 -.180E+01 0.127E+01 0.248E-02 0.115E-02 -.749E-03
0.984E+02 -.193E+02 -.290E+02 -.993E+02 0.193E+02 0.282E+02 0.901E+00 -.430E-02 0.762E+00 0.338E-02 0.122E-02 -.163E-02
0.292E+02 0.525E+02 -.659E+02 -.288E+02 -.537E+02 0.658E+02 -.393E+00 0.125E+01 0.122E+00 0.300E-02 0.766E-03 -.172E-02
-.469E+02 0.831E+02 -.775E+02 0.494E+02 -.852E+02 0.792E+02 -.248E+01 0.215E+01 -.169E+01 0.288E-02 0.445E-03 -.535E-03
0.826E+02 0.256E+02 -.412E+02 -.846E+02 -.286E+02 0.387E+02 0.203E+01 0.299E+01 0.249E+01 0.557E-02 0.151E-03 -.223E-03
0.645E+02 0.179E+02 -.501E+02 -.658E+02 -.216E+02 0.483E+02 0.126E+01 0.372E+01 0.175E+01 0.381E-02 0.251E-03 -.204E-02
0.789E+02 -.553E+02 -.595E+02 -.747E+02 0.608E+02 0.604E+02 -.416E+01 -.548E+01 -.886E+00 0.389E-02 0.109E-02 -.240E-02
0.268E+02 0.602E+02 -.142E+03 -.264E+02 -.615E+02 0.145E+03 -.400E+00 0.133E+01 -.250E+01 0.219E-02 0.178E-02 -.394E-02
-.397E+02 0.552E+02 -.126E+03 0.408E+02 -.557E+02 0.127E+03 -.106E+01 0.467E+00 -.147E+01 0.250E-02 0.436E-02 -.424E-02
0.709E+02 0.126E+02 -.347E+01 -.763E+02 -.173E+02 0.322E+01 0.539E+01 0.469E+01 0.249E+00 0.298E-02 0.336E-03 0.114E-02
0.116E+03 -.857E+02 0.766E+02 -.117E+03 0.883E+02 -.788E+02 0.626E+00 -.260E+01 0.215E+01 0.504E-02 -.189E-02 0.320E-02
0.134E+03 -.800E+02 0.649E+02 -.135E+03 0.810E+02 -.670E+02 0.106E+01 -.961E+00 0.206E+01 0.441E-02 -.236E-02 0.125E-02
-.422E+02 -.747E+01 -.551E+02 0.438E+02 0.970E+01 0.615E+02 -.169E+01 -.222E+01 -.640E+01 -.837E-05 -.171E-02 -.127E-02
-.163E+03 0.370E+01 0.256E+01 0.165E+03 -.434E+01 -.371E+01 -.203E+01 0.640E+00 0.116E+01 -.620E-02 -.197E-02 -.570E-03
-.189E+03 -.174E+02 -.244E+02 0.191E+03 0.170E+02 0.245E+02 -.219E+01 0.384E+00 -.121E+00 -.633E-02 -.174E-02 -.608E-03
-.771E+02 -.291E+02 0.196E+02 0.764E+02 0.281E+02 -.261E+02 0.691E+00 0.101E+01 0.651E+01 -.247E-03 -.111E-02 -.188E-02
0.798E+02 -.499E+02 -.396E+02 -.812E+02 0.504E+02 0.403E+02 0.141E+01 -.498E+00 -.666E+00 0.616E-02 -.922E-03 -.270E-02
0.129E+03 -.910E+01 -.147E+02 -.131E+03 0.935E+01 0.144E+02 0.212E+01 -.251E+00 0.308E+00 0.574E-02 -.157E-02 -.455E-02
-.297E+02 -.862E+01 -.350E+02 0.294E+02 0.106E+02 0.388E+02 0.244E+00 -.201E+01 -.388E+01 0.178E-02 0.977E-03 -.374E-02
0.485E+02 0.295E+02 0.848E+01 -.493E+02 -.298E+02 -.750E+01 0.846E+00 0.307E+00 -.101E+01 0.622E-03 0.143E-02 -.641E-03
-.513E+02 -.616E+02 0.587E+02 0.520E+02 0.626E+02 -.582E+02 -.609E+00 -.982E+00 -.477E+00 -.148E-02 0.764E-03 0.455E-04
-.397E+02 -.485E+02 0.122E+02 0.390E+02 0.492E+02 -.815E+01 0.762E+00 -.702E+00 -.409E+01 -.410E-02 -.241E-02 -.174E-02
-.102E+03 -.792E+02 0.990E+02 0.104E+03 0.810E+02 -.992E+02 -.243E+01 -.185E+01 0.111E+00 -.169E-02 0.741E-03 0.185E-02
-.194E+02 -.183E+02 0.921E+02 0.202E+02 0.183E+02 -.927E+02 -.782E+00 0.464E-01 0.618E+00 -.429E-03 0.574E-03 0.223E-02
0.114E+03 0.446E+02 0.797E+02 -.115E+03 -.453E+02 -.800E+02 0.887E+00 0.686E+00 0.304E+00 0.132E-02 0.218E-02 0.368E-02
0.138E+03 0.828E+02 0.265E+02 -.141E+03 -.851E+02 -.262E+02 0.258E+01 0.225E+01 -.264E+00 0.145E-02 0.107E-02 0.563E-03
0.739E+02 0.294E+02 0.632E+02 -.727E+02 -.306E+02 -.668E+02 -.120E+01 0.116E+01 0.360E+01 0.560E-02 0.377E-02 0.430E-02
-.182E+02 -.440E+02 0.128E+02 0.172E+02 0.474E+02 -.173E+02 0.101E+01 -.339E+01 0.451E+01 -.339E-02 -.176E-02 0.231E-02
0.374E+02 -.156E+02 -.692E+02 -.391E+02 0.174E+02 0.749E+02 0.170E+01 -.174E+01 -.572E+01 0.663E-04 -.218E-02 -.878E-03
0.160E+03 0.216E+02 0.439E+01 -.163E+03 -.223E+02 -.590E+01 0.244E+01 0.738E+00 0.152E+01 0.501E-02 -.357E-03 -.792E-04
0.156E+03 0.152E+02 -.283E+02 -.158E+03 -.158E+02 0.281E+02 0.153E+01 0.604E+00 0.233E+00 0.460E-02 -.152E-03 -.259E-02
-.155E+02 -.386E+02 -.261E+02 0.172E+02 0.368E+02 0.188E+02 -.175E+01 0.180E+01 0.728E+01 0.171E-02 -.127E-02 -.563E-02
-.151E+03 -.866E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.171E+01 -.716E+00 -.873E+00 -.163E-02 -.167E-02 -.204E-02
-.144E+03 -.391E+02 -.993E+02 0.147E+03 0.388E+02 0.997E+02 -.228E+01 0.272E+00 -.338E+00 -.321E-02 -.260E-02 -.193E-02
0.238E+01 -.262E+02 -.158E+02 -.838E+01 0.297E+02 0.183E+02 0.599E+01 -.347E+01 -.244E+01 -.262E-03 0.303E-02 -.824E-03
0.372E+02 -.376E+02 0.104E+03 -.377E+02 0.381E+02 -.106E+03 0.465E+00 -.534E+00 0.262E+01 0.284E-02 0.201E-02 -.759E-03
0.970E+02 -.625E+02 0.127E+03 -.979E+02 0.634E+02 -.128E+03 0.892E+00 -.934E+00 0.110E+01 0.337E-02 0.159E-02 -.383E-03
0.311E+02 0.401E+02 0.480E+02 -.275E+02 -.440E+02 -.511E+02 -.363E+01 0.387E+01 0.305E+01 0.245E-02 0.124E-02 -.424E-03
-.169E+02 0.500E+02 -.114E+03 0.168E+02 -.498E+02 0.115E+03 0.419E-01 -.209E+00 -.921E+00 0.224E-02 0.182E-02 0.233E-03
-.758E+02 0.534E+02 -.945E+02 0.768E+02 -.542E+02 0.956E+02 -.978E+00 0.788E+00 -.114E+01 0.197E-02 0.205E-02 0.562E-03
0.548E+02 -.153E+01 0.407E+02 -.565E+02 0.424E+01 -.379E+02 0.165E+01 -.269E+01 -.281E+01 -.128E-02 0.725E-03 -.776E-04
0.824E+02 0.511E+02 0.435E+02 -.835E+02 -.516E+02 -.431E+02 0.111E+01 0.558E+00 -.408E+00 -.775E-03 0.295E-03 -.238E-03
-.303E+02 -.225E+02 0.200E+02 0.305E+02 0.235E+02 -.193E+02 -.160E+00 -.947E+00 -.669E+00 -.449E-03 -.120E-02 -.234E-04
0.391E+02 -.945E+01 0.204E+02 -.416E+02 0.112E+02 -.174E+02 0.242E+01 -.176E+01 -.308E+01 -.967E-03 -.158E-02 0.101E-02
-.116E+03 -.444E+02 -.418E+01 0.119E+03 0.465E+02 0.410E+01 -.265E+01 -.211E+01 0.783E-01 -.745E-03 -.155E-02 0.553E-03
-.793E+02 0.187E+02 -.184E+02 0.803E+02 -.184E+02 0.180E+02 -.108E+01 -.255E+00 0.361E+00 -.114E-02 -.688E-03 0.949E-04
0.583E+02 0.919E+02 0.405E+00 -.588E+02 -.926E+02 -.114E+01 0.570E+00 0.759E+00 0.741E+00 -.161E-02 0.252E-03 -.279E-03
0.139E+03 0.961E+02 0.386E+02 -.141E+03 -.979E+02 -.388E+02 0.239E+01 0.178E+01 0.200E+00 -.164E-03 0.911E-03 -.589E-03
-.728E+01 0.751E+02 0.328E+01 0.976E+01 -.773E+02 -.598E+01 -.245E+01 0.225E+01 0.269E+01 -.127E-02 0.970E-03 -.320E-03
-.521E+02 0.448E+02 -.423E+02 0.532E+02 -.477E+02 0.394E+02 -.117E+01 0.289E+01 0.293E+01 -.223E-02 -.160E-02 -.122E-03
-.188E+02 0.933E+00 -.745E+02 0.158E+02 0.438E+01 0.766E+02 0.298E+01 -.533E+01 -.212E+01 -.288E-02 -.839E-03 -.372E-03
0.768E+02 0.651E+02 0.535E+02 -.786E+02 -.668E+02 -.549E+02 0.179E+01 0.164E+01 0.149E+01 -.246E-02 0.677E-04 0.499E-03
0.716E+02 0.621E+02 0.146E+02 -.737E+02 -.629E+02 -.149E+02 0.208E+01 0.817E+00 0.339E+00 -.250E-02 -.736E-03 0.826E-03
-.750E+02 0.334E+02 -.644E+02 0.783E+02 -.400E+02 0.630E+02 -.328E+01 0.658E+01 0.134E+01 -.353E-02 0.495E-03 0.421E-03
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.172E+01 -.116E+01 -.872E+00 -.263E-02 0.693E-03 0.317E-03
-.155E+03 -.238E+02 -.147E+03 0.157E+03 0.239E+02 0.148E+03 -.256E+01 -.789E-01 -.146E+01 -.143E-02 -.477E-03 0.351E-03
-.474E+02 -.547E+02 0.332E+02 0.444E+02 0.545E+02 -.371E+02 0.299E+01 0.133E+00 0.392E+01 -.449E-03 -.210E-02 0.642E-03
0.567E+00 -.712E+02 -.463E+02 0.110E+00 0.724E+02 0.483E+02 -.649E+00 -.122E+01 -.203E+01 -.187E-02 -.227E-02 0.120E-02
0.118E+03 0.128E+01 0.127E+02 -.120E+03 -.236E+01 -.120E+02 0.201E+01 0.107E+01 -.768E+00 -.129E-02 -.550E-03 -.377E-03
-.221E+02 0.850E+01 0.833E+02 0.258E+02 -.120E+02 -.797E+02 -.369E+01 0.348E+01 -.361E+01 -.163E-02 0.194E-03 -.220E-02
-.838E+02 -.707E+02 0.156E+03 0.854E+02 0.713E+02 -.158E+03 -.161E+01 -.609E+00 0.141E+01 -.214E-02 -.144E-02 -.974E-03
-.135E+03 -.558E+02 0.684E+02 0.138E+03 0.556E+02 -.685E+02 -.320E+01 0.169E+00 0.136E+00 -.165E-02 -.168E-02 -.844E-03
0.412E+02 -.241E+02 0.555E+02 -.417E+02 0.285E+02 -.581E+02 0.566E+00 -.440E+01 0.247E+01 0.197E-02 -.993E-03 -.148E-02
0.954E+01 -.263E+02 -.195E+02 -.103E+02 0.279E+02 0.195E+02 0.681E+00 -.150E+01 0.526E-01 0.122E-02 -.205E-02 0.184E-02
-.758E+02 0.731E+01 0.111E+03 0.759E+02 -.644E+01 -.112E+03 -.708E-01 -.879E+00 0.138E+01 0.335E-03 -.116E-02 0.362E-03
-.154E+02 -.253E+02 0.966E+02 0.131E+02 0.293E+02 -.982E+02 0.231E+01 -.401E+01 0.156E+01 0.573E-03 -.304E-02 -.272E-03
-.132E+03 0.542E+02 0.167E+03 0.133E+03 -.548E+02 -.170E+03 -.888E+00 0.614E+00 0.296E+01 0.151E-02 -.101E-02 0.829E-04
-.105E+03 0.534E+02 0.801E+02 0.106E+03 -.541E+02 -.808E+02 -.513E+00 0.732E+00 0.705E+00 0.302E-02 -.629E-03 0.526E-03
-.454E+02 -.284E+01 -.802E+02 0.456E+02 0.253E+01 0.811E+02 -.233E+00 0.324E+00 -.842E+00 0.323E-02 -.149E-02 0.166E-02
0.236E+02 -.375E+02 -.136E+03 -.252E+02 0.384E+02 0.138E+03 0.162E+01 -.890E+00 -.268E+01 0.163E-02 -.379E-03 0.184E-02
-.177E+02 0.205E+02 -.454E+02 0.200E+02 -.241E+02 0.466E+02 -.228E+01 0.362E+01 -.111E+01 0.252E-02 -.507E-03 0.200E-02
-.288E+02 0.712E+02 0.372E+02 0.314E+02 -.742E+02 -.348E+02 -.255E+01 0.305E+01 -.233E+01 0.363E-02 -.469E-03 0.180E-02
0.408E+02 -.338E+02 0.624E+02 -.439E+02 0.387E+02 -.647E+02 0.317E+01 -.492E+01 0.236E+01 0.392E-02 -.168E-02 0.595E-03
0.660E+02 0.830E+02 0.157E+03 -.666E+02 -.846E+02 -.158E+03 0.617E+00 0.164E+01 0.114E+01 0.145E-02 -.442E-02 -.383E-02
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.484E+02 -.162E+03 0.100E+01 0.840E+00 0.174E+01 0.180E-02 -.668E-02 -.422E-02
0.185E+02 0.140E+02 0.298E+02 -.142E+02 -.195E+02 -.284E+02 -.432E+01 0.552E+01 -.134E+01 0.570E-02 -.425E-02 0.161E-02
-.869E+01 -.111E+03 -.662E+02 0.899E+01 0.113E+03 0.675E+02 -.315E+00 -.192E+01 -.128E+01 0.622E-02 0.399E-03 0.530E-02
-.449E+02 -.963E+02 -.716E+02 0.458E+02 0.970E+02 0.730E+02 -.926E+00 -.692E+00 -.138E+01 0.456E-02 0.127E-02 0.328E-02
0.633E+02 -.460E+01 0.321E+02 -.673E+02 0.652E+01 -.385E+02 0.405E+01 -.193E+01 0.649E+01 -.250E-02 0.262E-02 -.470E-02
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.189E+01 -.100E+01 -.190E+01 -.849E-02 0.623E-02 -.286E-04
0.108E+03 -.739E+02 -.426E+02 -.109E+03 0.746E+02 0.422E+02 0.981E+00 -.693E+00 0.343E+00 -.664E-02 0.373E-02 0.962E-03
0.450E+02 -.431E+02 0.296E+02 -.463E+02 0.439E+02 -.314E+02 0.128E+01 -.842E+00 0.179E+01 -.319E-02 0.919E-03 -.281E-02
-.271E+02 0.450E+02 0.583E+02 0.268E+02 -.448E+02 -.594E+02 0.310E+00 -.208E+00 0.110E+01 0.266E-02 -.188E-02 -.597E-02
-.610E+02 0.709E+02 0.535E+02 0.621E+02 -.714E+02 -.547E+02 -.107E+01 0.463E+00 0.124E+01 0.385E-02 -.159E-02 -.878E-02
0.108E+03 0.548E+01 0.641E+02 -.113E+03 -.533E+01 -.656E+02 0.490E+01 -.169E+00 0.150E+01 -.153E-02 0.186E-02 0.114E-02
-.129E+03 0.350E+02 -.920E+01 0.138E+03 -.361E+02 0.819E+01 -.822E+01 0.116E+01 0.102E+01 -.348E-02 0.119E-02 0.206E-02
-.407E+02 0.393E+02 0.503E+02 0.425E+02 -.409E+02 -.534E+02 -.177E+01 0.164E+01 0.305E+01 0.551E-04 0.414E-03 0.211E-02
0.822E+02 -.723E+02 -.121E+03 -.833E+02 0.747E+02 0.125E+03 0.109E+01 -.247E+01 -.470E+01 0.586E-02 0.289E-02 -.316E-02
-.969E+02 -.144E+02 0.730E+02 0.100E+03 0.133E+02 -.754E+02 -.352E+01 0.102E+01 0.239E+01 -.917E-03 -.618E-03 -.660E-02
0.701E+02 0.227E+01 -.745E+02 -.685E+02 -.373E+01 0.765E+02 -.162E+01 0.147E+01 -.201E+01 -.958E-03 -.111E-02 0.325E-02
0.309E+02 0.627E+02 0.117E+03 -.326E+02 -.645E+02 -.121E+03 0.171E+01 0.172E+01 0.352E+01 0.823E-03 0.906E-03 0.586E-03
-.482E+00 0.213E+02 -.135E+03 0.903E+00 -.218E+02 0.140E+03 -.399E+00 0.490E+00 -.540E+01 -.330E-02 -.888E-03 -.795E-03
0.114E+02 0.896E+02 0.836E+02 -.144E+02 -.965E+02 -.860E+02 0.307E+01 0.690E+01 0.235E+01 -.222E-02 -.966E-03 0.949E-03
0.653E+02 -.279E+02 0.681E+02 -.664E+02 0.285E+02 -.698E+02 0.106E+01 -.638E+00 0.176E+01 0.515E-02 -.183E-02 0.542E-04
0.134E+03 0.861E+01 0.207E+02 -.159E+03 -.236E+02 0.933E+01 0.247E+02 0.150E+02 -.300E+02 -.388E-02 -.878E-03 -.207E-02
0.631E+02 0.173E+03 -.168E+03 -.825E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.365E-02 -.469E-02 0.109E-02
0.723E+02 -.186E+03 0.237E+03 -.828E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.350E+02 -.216E-02 0.724E-03 0.283E-02
-.273E+02 0.284E+03 -.140E+03 0.364E+02 -.328E+03 0.175E+03 -.914E+01 0.433E+02 -.346E+02 -.682E-02 0.161E-02 0.536E-03
-.169E+03 -.276E+03 0.216E+02 0.183E+03 0.329E+03 -.290E+02 -.139E+02 -.533E+02 0.749E+01 -.367E-02 0.202E-02 0.745E-03
-.641E+02 -.227E+02 0.104E+03 0.842E+02 0.351E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.122E-02 -.196E-02 0.483E-02
-.103E+03 0.247E+03 -.118E+03 0.130E+03 -.294E+03 0.134E+03 -.275E+02 0.473E+02 -.161E+02 0.252E-03 -.126E-02 0.384E-02
0.158E+03 -.623E+02 0.176E+03 -.196E+03 0.789E+02 -.213E+03 0.381E+02 -.166E+02 0.362E+02 -.154E-02 0.871E-03 0.388E-03
-.117E+03 0.814E+02 -.250E+03 0.158E+03 -.990E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.769E-02 -.258E-03 -.557E-03
0.180E+03 -.202E+03 -.101E+03 -.213E+03 0.246E+03 0.914E+02 0.329E+02 -.441E+02 0.911E+01 0.496E-02 0.896E-03 -.274E-02
-.156E+03 -.258E+02 -.142E+03 0.187E+03 0.179E+02 0.170E+03 -.311E+02 0.790E+01 -.278E+02 0.248E-02 0.360E-03 -.372E-02
-.243E+02 0.216E+03 0.103E+02 -.235E+01 -.262E+03 -.202E+02 0.266E+02 0.461E+02 0.986E+01 0.249E-02 -.107E-02 -.460E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.202E+03 -.389E+02 -.345E+02 0.227E+02 -.487E-02 -.191E-02 0.457E-04
0.345E+03 0.132E+03 0.774E+01 -.395E+03 -.152E+03 0.209E+01 0.501E+02 0.200E+02 -.985E+01 0.746E-02 0.525E-02 0.360E-02
-.252E+03 -.999E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.396E+01 -.409E+02 -.303E-02 -.393E-02 0.655E-03
-.213E+03 -.564E+02 -.193E+03 0.234E+03 0.826E+02 0.217E+03 -.211E+02 -.262E+02 -.248E+02 -.604E-02 0.207E-02 0.317E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.338E+02 0.442E+02 0.132E+02 -.198E-02 0.363E-02 -.333E-03
-.111E+03 -.663E+02 0.196E+03 0.155E+03 0.917E+02 -.216E+03 -.440E+02 -.254E+02 0.200E+02 -.559E-03 -.430E-02 0.738E-03
0.218E+03 0.159E+03 0.159E+02 -.269E+03 -.177E+03 -.660E+01 0.506E+02 0.186E+02 -.931E+01 -.199E-04 0.291E-02 -.622E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.386E+02 -.381E+02 -.157E+02 -.119E-02 -.321E-03 0.949E-03
0.113E+03 -.983E+02 -.969E+02 -.122E+03 0.126E+03 0.130E+03 0.840E+01 -.276E+02 -.331E+02 0.143E-02 0.274E-02 0.606E-02
0.218E+03 0.530E+02 -.136E+03 -.244E+03 -.636E+02 0.181E+03 0.254E+02 0.105E+02 -.455E+02 0.268E-02 0.234E-02 -.294E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.352E+03 -.341E+02 0.257E+02 0.372E+02 -.942E-03 -.388E-02 -.147E-02
0.882E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.269E+02 -.411E+02 0.124E-02 0.477E-03 0.426E-02
-.104E+02 0.830E+02 0.275E+03 0.172E+02 -.825E+02 -.330E+03 -.674E+01 -.497E+00 0.559E+02 0.665E-02 0.408E-03 -.276E-02
-.104E+02 -.423E+02 0.214E+01 0.106E+02 0.478E+02 -.442E+01 -.205E+00 -.556E+01 0.228E+01 -.916E-03 0.563E-03 0.239E-03
-.434E+01 0.563E+02 -.475E+02 0.382E+01 -.617E+02 0.500E+02 0.510E+00 0.536E+01 -.245E+01 -.742E-03 0.125E-03 -.120E-03
-.422E+02 -.143E+02 0.544E+02 0.456E+02 0.157E+02 -.590E+02 -.340E+01 -.148E+01 0.455E+01 -.622E-03 -.439E-03 -.175E-03
-.242E+02 -.426E+02 0.187E+02 0.280E+02 0.470E+02 -.182E+02 -.384E+01 -.440E+01 -.440E+00 -.103E-02 -.903E-03 0.305E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.114E+01 -.435E+01 -.561E-03 -.340E-03 -.211E-03
0.564E+02 0.469E+02 -.266E+01 -.603E+02 -.512E+02 0.212E+01 0.393E+01 0.427E+01 0.546E+00 -.260E-03 0.805E-04 -.685E-03
-.347E+02 0.257E+02 0.194E+02 0.383E+02 -.300E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 -.649E-04 -.389E-03 0.315E-03
-.639E+02 -.504E+01 -.125E+01 0.697E+02 0.523E+01 0.180E+01 -.584E+01 -.185E+00 -.538E+00 0.359E-03 -.113E-03 0.257E-03
0.288E+02 -.352E+02 -.112E+02 -.322E+02 0.394E+02 0.134E+02 0.336E+01 -.420E+01 -.226E+01 -.520E-03 -.281E-04 0.864E-04
0.440E+02 0.106E+01 0.173E+02 -.498E+02 -.187E+01 -.173E+02 0.578E+01 0.814E+00 0.526E-02 -.722E-03 0.205E-04 0.275E-03
0.399E+02 -.227E+02 0.228E+01 -.441E+02 0.261E+02 -.483E+01 0.416E+01 -.335E+01 0.254E+01 0.232E-03 0.149E-03 -.294E-04
-.237E+02 0.310E+02 -.249E+02 0.279E+02 -.343E+02 0.274E+02 -.427E+01 0.329E+01 -.251E+01 0.809E-03 0.156E-03 -.674E-04
-.254E+01 0.382E+02 -.615E+02 0.267E+01 -.427E+02 0.654E+02 -.135E+00 0.450E+01 -.398E+01 0.607E-03 -.520E-04 -.562E-03
-.432E+02 0.233E+02 -.558E+02 0.473E+02 -.236E+02 0.600E+02 -.408E+01 0.246E+00 -.416E+01 0.239E-03 0.105E-02 -.115E-02
0.325E+02 -.248E+02 0.332E+02 -.327E+02 0.295E+02 -.369E+02 0.278E+00 -.470E+01 0.371E+01 0.824E-03 -.750E-03 0.961E-03
0.405E+02 -.272E+02 0.347E+02 -.448E+02 0.277E+02 -.386E+02 0.437E+01 -.595E+00 0.394E+01 0.858E-03 -.497E-03 0.569E-03
-.562E+02 0.217E+01 0.157E+02 0.605E+02 -.355E+01 -.194E+02 -.434E+01 0.137E+01 0.369E+01 -.157E-02 -.249E-03 0.222E-03
-.711E+02 -.903E+01 -.118E+02 0.767E+02 0.923E+01 0.134E+02 -.561E+01 -.200E+00 -.165E+01 -.142E-02 -.542E-03 -.330E-03
0.452E+02 -.285E+02 -.233E+02 -.495E+02 0.301E+02 0.268E+02 0.432E+01 -.157E+01 -.356E+01 0.133E-02 -.111E-03 -.605E-03
0.751E+02 -.191E+01 0.967E+01 -.807E+02 0.153E+01 -.113E+02 0.559E+01 0.379E+00 0.167E+01 0.161E-02 -.341E-03 -.103E-02
-.519E+02 -.367E+02 0.303E+02 0.566E+02 0.403E+02 -.306E+02 -.469E+01 -.361E+01 0.285E+00 -.659E-03 0.164E-03 0.407E-03
0.483E+02 0.328E+02 -.624E+01 -.530E+02 -.365E+02 0.648E+01 0.467E+01 0.363E+01 -.241E+00 0.235E-03 -.176E-03 0.135E-03
0.655E+02 0.179E+02 0.125E+02 -.697E+02 -.201E+02 -.162E+02 0.417E+01 0.218E+01 0.375E+01 0.143E-02 0.285E-03 0.420E-03
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.237E+00 -.155E+01 0.156E-02 0.231E-03 -.647E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 -.276E-03 -.234E-03 -.264E-03
-.711E+02 -.828E+01 -.315E+02 0.768E+02 0.804E+01 0.301E+02 -.576E+01 0.235E+00 0.133E+01 -.849E-03 -.340E-03 -.259E-03
0.118E+02 -.693E+01 0.421E+02 -.111E+02 0.722E+01 -.480E+02 -.737E+00 -.289E+00 0.589E+01 0.113E-02 0.230E-03 -.889E-05
0.484E+02 -.339E+02 0.470E+02 -.523E+02 0.367E+02 -.503E+02 0.385E+01 -.282E+01 0.333E+01 0.744E-03 0.210E-03 -.880E-04
-.181E+01 0.146E+02 -.592E+02 0.136E+01 -.144E+02 0.649E+02 0.448E+00 -.220E+00 -.569E+01 0.528E-03 0.328E-03 0.153E-03
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.320E+01 0.585E-03 0.313E-03 0.388E-03
-.402E+02 -.250E+02 -.961E+01 0.449E+02 0.286E+02 0.970E+01 -.473E+01 -.359E+01 -.924E-01 0.646E-04 -.307E-03 0.411E-03
0.556E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.487E+01 0.336E+01 0.958E-01 0.229E-04 0.201E-03 -.141E-03
0.413E+02 0.309E+02 0.387E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.244E+01 -.255E-03 0.377E-03 0.427E-03
0.478E+02 0.295E+02 0.112E+02 -.537E+02 -.296E+02 -.120E+02 0.588E+01 0.364E-01 0.821E+00 -.268E-03 0.145E-03 0.717E-03
-.456E+02 -.330E+02 -.478E+02 0.485E+02 0.372E+02 0.506E+02 -.281E+01 -.426E+01 -.280E+01 -.700E-03 0.199E-03 -.149E-03
-.680E+02 -.680E+01 -.523E+02 0.737E+02 0.613E+01 0.539E+02 -.575E+01 0.662E+00 -.155E+01 0.896E-04 0.236E-03 0.367E-03
0.632E+01 -.261E+02 -.577E+02 -.802E+01 0.278E+02 0.629E+02 0.171E+01 -.164E+01 -.519E+01 -.101E-02 -.683E-04 0.592E-03
0.732E+02 0.115E+02 -.181E+00 -.790E+02 -.123E+02 0.132E+01 0.573E+01 0.799E+00 -.114E+01 -.183E-03 -.521E-04 0.515E-04
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.295E+02 -.705E+02 -.151E+01 -.248E+01 0.515E+01 -.517E-03 -.285E-03 -.729E-04
-.411E+02 -.186E+02 0.138E+02 0.469E+02 0.197E+02 -.148E+02 -.577E+01 -.111E+01 0.985E+00 -.455E-03 -.262E-03 0.470E-04
-.405E+02 0.217E+02 0.636E+02 0.428E+02 -.231E+02 -.688E+02 -.230E+01 0.135E+01 0.526E+01 0.395E-03 -.226E-03 -.171E-03
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.371E-03 -.126E-03 0.635E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.548E+02 -.580E+02 0.493E-01 0.504E+01 0.299E+01 0.272E-03 -.752E-03 -.743E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.659E+02 0.353E+01 0.622E+00 0.462E+01 -.392E-04 -.168E-02 -.133E-02
0.199E-01 -.462E+02 -.372E+02 -.135E+00 0.513E+02 0.401E+02 0.120E+00 -.506E+01 -.295E+01 0.109E-02 0.595E-03 0.102E-02
-.276E+02 -.339E+02 -.468E+02 0.309E+02 0.343E+02 0.516E+02 -.334E+01 -.464E+00 -.477E+01 0.723E-03 0.228E-03 0.316E-03
0.377E+02 -.162E+02 -.447E+02 -.398E+02 0.176E+02 0.501E+02 0.207E+01 -.136E+01 -.535E+01 -.157E-02 0.109E-02 0.739E-03
0.438E+02 -.295E+02 -.180E+02 -.486E+02 0.326E+02 0.184E+02 0.483E+01 -.310E+01 -.427E+00 -.974E-03 0.322E-03 0.233E-03
-.142E+02 0.261E+02 0.247E+02 0.164E+02 -.277E+02 -.298E+02 -.221E+01 0.151E+01 0.507E+01 0.676E-03 -.264E-03 -.703E-03
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.463E+00 0.166E-02 -.565E-03 -.151E-02
0.561E+02 0.243E+01 0.320E+02 -.617E+02 -.429E+01 -.363E+02 0.558E+01 0.185E+01 0.433E+01 -.620E-03 0.279E-03 0.863E-06
0.933E+01 -.179E+02 0.175E+02 -.122E+02 0.197E+02 -.224E+02 0.291E+01 -.181E+01 0.485E+01 -.106E-02 0.345E-03 -.120E-02
-----------------------------------------------------------------------------------------------
0.803E+01 0.482E+01 0.607E+02 -.334E-12 -.146E-12 -.711E-14 -.807E+01 -.485E+01 -.607E+02 0.746E-02 -.101E-01 -.184E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60653 6.02019 11.88730 -0.006125 -0.048553 0.015299
0.29936 6.71948 12.48814 0.004181 0.025780 -0.013441
0.38438 7.99480 11.91050 0.004796 -0.005666 0.008171
12.77590 8.10966 10.87798 0.013607 -0.005389 0.010045
1.30620 8.93865 12.34793 -0.009814 -0.002499 -0.009544
2.11893 8.52401 13.39587 0.007284 -0.032639 0.018459
2.04682 7.20675 0.48591 -0.013572 0.001963 -0.010853
1.14087 6.25311 0.03688 0.009906 0.000878 0.013840
2.89635 7.17787 1.70448 0.004710 0.016978 -0.004310
3.01223 9.32060 0.76649 0.008734 0.035900 -0.000718
3.65656 9.07669 3.13457 0.006837 0.013382 -0.001556
4.59222 10.10003 3.27464 -0.002483 0.008501 0.019855
4.67781 10.81485 4.47129 0.006657 0.002726 -0.008431
3.82205 10.48796 5.52141 0.012861 0.000316 -0.029527
2.89307 9.44745 5.38933 -0.010584 -0.000175 0.010271
2.81083 8.74314 4.20148 -0.014937 -0.000362 0.015521
4.46717 12.29354 7.04261 0.019820 0.013448 0.000047
5.85588 12.39647 7.07821 0.000956 0.016312 0.009466
6.43680 0.05357 7.62486 0.006331 -0.007705 -0.001996
5.62702 1.06071 8.15388 -0.003186 -0.000342 -0.001193
4.23405 0.96380 8.07524 0.000498 0.003672 0.001062
3.66060 13.31427 7.53400 -0.010073 0.009956 0.008317
7.18239 2.08733 9.85249 -0.000822 -0.027944 -0.000383
7.30121 3.45726 10.42371 -0.016402 0.010124 -0.010122
6.34028 4.27092 9.81510 0.004429 -0.018868 0.000440
5.65328 3.47249 8.77607 0.007950 0.006918 0.005721
6.13467 5.60117 10.17027 -0.003685 -0.015468 -0.014373
7.00864 6.08462 11.13557 0.018152 -0.023008 0.004146
7.98943 5.27817 11.71956 -0.011892 0.006980 -0.011069
8.16005 3.93435 11.40793 0.004331 -0.010025 0.002366
8.84243 6.13115 12.57378 0.014987 -0.002237 0.022035
7.20065 7.47673 11.62246 -0.011781 0.016925 0.000390
9.26165 8.58996 12.57255 0.004714 0.019510 -0.010373
10.26378 8.49879 0.07711 0.008547 0.003952 0.004699
11.25347 9.47274 0.11069 -0.007344 -0.002783 -0.004671
11.22522 10.56352 12.67568 -0.013041 -0.023502 -0.001180
10.19112 10.66562 11.74528 0.000190 0.001382 -0.008046
9.21158 9.67925 11.68718 0.011943 -0.006159 0.009167
12.58074 11.97176 0.45805 0.008901 0.011000 0.014196
0.44973 12.10524 0.83356 0.002789 -0.001129 0.008403
0.76882 12.50638 2.13713 -0.007338 -0.000710 -0.001220
13.20940 12.80854 3.02965 -0.001272 -0.001484 0.016152
11.87543 12.78188 2.59948 -0.003107 -0.002869 -0.015415
11.55641 12.35032 1.32796 -0.006615 -0.002880 0.005819
12.55674 12.33517 5.32727 -0.027232 -0.030634 -0.013276
12.61003 13.05191 6.60684 0.018730 0.017493 -0.019483
0.19327 0.50111 6.50597 0.009800 0.007071 -0.007091
0.67657 0.54950 5.07985 0.000434 -0.003906 0.001493
0.61386 1.19298 7.63978 0.007158 -0.003433 -0.026305
13.31696 0.99040 8.79078 -0.005456 -0.015358 0.011532
12.15249 0.22732 8.76733 -0.015596 -0.011173 -0.013673
11.78688 12.91374 7.71260 -0.006217 -0.001842 0.020700
11.45602 0.33536 10.06222 0.015354 -0.000349 -0.002767
0.04871 1.51366 10.20710 -0.002915 0.027153 -0.001837
11.92241 1.50130 12.22181 0.003400 -0.000585 -0.008846
10.57265 1.51681 12.62056 -0.000042 0.000429 0.005299
10.20778 1.93228 0.41845 0.003740 -0.006498 -0.014452
11.17903 2.39912 1.30548 -0.007528 0.004315 0.010646
12.52435 2.36362 0.93053 0.003409 -0.004860 -0.007325
12.89697 1.92357 13.14588 -0.004576 -0.000482 0.010877
9.78495 3.39420 3.06961 -0.009168 0.007103 -0.000579
8.83345 4.03825 2.27138 -0.016453 0.007791 0.010893
7.76893 4.72300 2.86594 0.013977 -0.012611 -0.001014
7.64308 4.76835 4.25300 -0.005808 0.000927 0.004790
8.58956 4.10615 5.04834 0.006010 -0.004427 -0.005504
9.64853 3.41967 4.46623 -0.001535 0.002875 -0.003120
5.40796 5.39539 5.42311 0.000738 0.024243 0.008822
5.13360 6.53605 6.37281 0.014332 -0.014746 -0.019442
6.24460 7.38785 6.36391 -0.002813 0.008721 0.003040
7.18808 6.89929 5.33510 -0.021155 -0.015792 -0.005124
6.39194 8.46830 7.23084 0.011638 0.003117 -0.002045
5.32247 8.67813 8.08944 -0.021672 0.009159 0.017638
4.16678 7.89526 8.04905 -0.002256 0.002050 0.004207
4.04038 6.79124 7.20189 -0.007950 0.016674 0.009073
3.16517 8.52109 8.96063 0.029088 0.005828 -0.007536
5.12561 9.77791 9.06529 -0.017931 -0.023169 -0.013981
3.06376 10.81089 10.03784 -0.002207 -0.019671 -0.011061
1.69931 10.96603 9.76812 0.013812 0.003178 0.002504
1.03066 12.13379 10.12447 -0.016419 0.017493 0.005980
1.73483 13.21243 10.66819 -0.009215 -0.016611 -0.009419
3.06536 13.01447 11.05280 -0.007151 0.003170 0.001973
3.72289 11.81776 10.76460 -0.009134 0.020093 0.008862
1.49424 3.66788 10.06364 -0.001470 -0.016835 0.012917
0.09543 3.08781 10.21709 0.026192 -0.000950 -0.009273
12.57027 3.61335 9.23148 -0.018122 -0.004335 0.000710
12.96736 4.32272 8.15029 0.006757 -0.006444 0.011193
0.90506 4.54937 7.87153 -0.004885 -0.002233 -0.014924
1.86179 4.20776 8.76424 -0.004385 -0.001823 -0.002318
11.08028 5.88399 7.94677 0.014116 0.022391 -0.052628
10.87359 7.01111 7.03247 -0.027936 0.019457 0.026523
11.51572 6.72691 5.81874 0.010129 -0.011815 -0.009283
12.30074 5.48128 6.00245 0.007218 -0.005771 -0.018373
11.39127 7.55345 4.70515 -0.009490 0.012354 -0.012685
10.63547 8.70054 4.92355 0.013053 -0.014896 -0.019527
10.11587 9.03157 6.17676 -0.012255 0.012586 -0.005946
10.19187 8.19435 7.27680 0.015598 -0.025921 0.007513
9.33892 10.27838 6.05426 -0.034842 0.037311 0.043181
10.10048 9.68421 3.94621 -0.003504 0.001875 -0.004877
8.61722 11.71017 4.17409 0.007502 0.001762 0.022279
7.82087 11.59598 3.03089 0.004993 -0.010475 0.005617
7.02508 12.66649 2.62407 -0.009728 -0.001596 -0.012708
7.03058 0.38087 3.33998 -0.001134 0.020866 0.001092
7.87120 0.50794 4.45133 -0.003849 0.002029 -0.002531
8.66618 12.91842 4.88125 -0.004606 0.005296 -0.001178
5.58116 1.73713 1.94641 -0.002757 -0.000422 0.011346
4.39274 2.46499 2.05261 0.008812 -0.000270 -0.011227
3.74966 2.87374 0.88691 0.010076 -0.003126 0.011354
4.27367 2.58352 13.10233 -0.013304 0.005217 -0.001897
5.45813 1.85163 13.02109 -0.009810 0.006014 -0.012159
6.13192 1.41855 0.70321 0.004982 -0.000104 0.007134
12.06555 6.91294 10.97173 -0.009191 -0.014682 0.001071
3.39313 8.49769 1.86177 0.007301 0.004369 0.006595
6.18676 2.17211 8.84312 0.002389 0.005354 0.006495
8.40337 7.46834 12.37420 0.025765 0.017538 0.012449
13.38828 13.02882 4.42878 0.005809 0.001665 0.013662
12.28174 1.07726 10.90685 0.011462 0.003871 0.011553
6.72026 5.64713 4.91464 0.001591 -0.013718 -0.012310
3.76717 9.68772 9.49911 0.019313 -0.004327 -0.004799
12.04472 5.04829 7.34781 0.023052 -0.014595 -0.025041
9.31312 10.59383 4.69227 0.004179 -0.020003 0.017946
3.78384 11.12133 6.73876 -0.008477 -0.011080 0.011845
12.18509 4.89622 12.13058 0.000786 0.028354 -0.014082
12.53188 9.01469 10.09233 0.001113 -0.000320 0.004767
3.09948 6.24917 2.47104 -0.007647 -0.018793 0.010157
3.31936 10.49374 0.62369 0.003586 -0.006083 0.009407
12.25472 11.50846 12.67347 -0.002524 -0.006018 -0.009265
7.76448 1.07245 10.19455 -0.009980 0.011511 0.000114
4.79612 3.84884 7.98832 -0.000651 -0.004528 -0.004171
9.76120 5.76924 13.29172 -0.012495 0.019080 -0.015983
6.48565 8.44584 11.41528 0.012204 0.000560 -0.002697
10.93061 2.77702 2.61831 0.004012 0.000782 -0.004184
11.94577 11.30130 5.08949 0.014241 0.019504 0.000125
1.50790 1.28195 4.57547 -0.003718 -0.001512 0.011246
10.34496 13.34718 10.34593 -0.010824 -0.007843 -0.011393
2.25543 3.74450 11.03457 0.008242 0.001624 -0.006666
1.23372 1.03007 10.84337 0.013184 -0.019203 0.007879
4.70557 4.45003 5.13286 -0.003592 -0.024691 -0.016049
8.18259 7.45876 4.89462 0.012018 0.004147 -0.000149
2.02669 8.12166 9.17444 -0.023142 -0.015207 -0.000450
5.93967 10.61554 9.40612 0.003502 0.020357 0.009670
6.20180 1.45204 3.14956 -0.003752 0.011698 -0.006841
10.53253 5.67765 9.02774 -0.023130 0.005181 0.036107
13.05058 4.91991 5.22266 -0.014014 -0.000387 0.021135
8.78099 10.89347 6.96082 0.021377 -0.019882 -0.034041
10.23660 9.70430 2.73752 0.011550 -0.014463 0.015213
1.34581 9.94582 11.94029 0.005847 0.015614 -0.000664
1.04812 5.26622 0.49035 -0.005850 -0.008131 0.005843
5.23037 10.36850 2.43557 -0.002216 -0.004932 -0.006354
5.38982 11.63283 4.56408 0.000357 0.003027 0.003570
2.21414 9.22888 6.21436 0.005715 0.015974 0.000855
2.06949 7.95166 4.08995 0.005277 0.012172 -0.002478
6.50202 11.59252 6.73191 -0.008061 0.007890 -0.002151
7.52116 0.10752 7.71380 -0.018456 0.005932 0.007429
3.60662 1.74324 8.50226 0.016553 -0.006147 0.001370
2.58249 13.17195 7.52887 0.017252 0.001317 -0.007066
5.37136 6.21909 9.70076 -0.002366 0.007908 -0.007471
8.93832 3.32612 11.86884 0.000789 0.001119 0.003686
10.28651 7.68943 0.79850 -0.004394 -0.009594 0.001110
12.02759 9.42676 0.87469 0.004158 -0.001423 0.012099
10.14728 11.51414 11.06576 0.005063 0.006927 -0.005168
8.41130 9.76974 10.95391 -0.001038 -0.004744 -0.013198
1.24835 11.84644 0.13831 -0.003727 -0.003902 -0.000438
1.81180 12.54146 2.45327 0.000810 -0.000358 0.007634
11.07671 13.07675 3.27960 0.007696 0.000219 0.003799
10.51662 12.28112 1.01113 0.006536 -0.000455 0.001641
1.47890 1.85388 7.60457 -0.003227 -0.003330 0.012626
10.92517 12.24452 7.74656 -0.002829 0.004941 -0.003254
9.80504 1.14256 11.94565 0.000948 -0.002878 -0.003955
9.15969 1.89318 0.71320 -0.005580 0.003527 0.003551
13.28504 2.68285 1.64498 -0.009310 -0.000333 0.003383
0.48478 1.88542 12.89247 -0.002356 -0.006329 -0.002347
8.95943 4.07330 1.19299 -0.001912 -0.001000 -0.013182
7.05146 5.25562 2.24059 -0.013848 0.010674 -0.000348
8.50358 4.15215 6.13628 -0.004238 0.006433 0.005058
10.39797 2.91615 5.07882 0.004263 -0.001003 -0.005194
7.26732 9.11790 7.23927 -0.011184 -0.003614 0.002225
3.14307 6.17653 7.18513 0.003964 -0.004887 -0.008876
1.12318 10.16609 9.31055 0.000454 -0.002279 -0.005378
13.43119 12.15682 9.96599 0.014624 0.002483 0.000719
3.59395 0.34506 11.53695 0.000997 -0.010276 -0.005475
4.76262 11.69929 11.05771 -0.004688 -0.011769 -0.010192
13.23580 3.38256 11.22787 -0.000921 0.014524 0.010655
11.51368 3.44707 9.43630 -0.001048 -0.003594 0.001262
1.17627 5.02715 6.92960 0.000922 -0.005618 -0.000678
2.91381 4.42425 8.58553 0.009611 -0.000094 -0.006370
11.82069 7.30486 3.73389 0.001230 -0.006855 0.010090
9.74131 8.43793 8.23948 0.002116 0.002217 -0.005950
7.79977 10.65645 2.47836 -0.005387 0.017899 0.005338
6.36744 12.55283 1.76308 0.008317 0.003356 0.015820
7.85505 1.44472 5.00515 0.006084 -0.009354 -0.003716
9.29883 13.00769 5.76256 -0.010488 0.010099 -0.012852
4.00800 2.71345 3.04280 -0.005110 0.009024 -0.003573
2.83085 3.45750 0.96357 0.004790 -0.002518 -0.000492
5.87535 1.57323 12.05284 -0.007600 -0.001329 0.009125
7.06913 0.86896 0.62732 -0.001185 0.001853 -0.005724
11.28329 6.65918 10.36051 -0.009110 -0.010135 -0.007053
3.75305 2.90621 12.20281 -0.000363 -0.003596 0.002152
-----------------------------------------------------------------------------------
total drift: -0.031608 -0.046888 0.045202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4912705713 eV
energy without entropy= -1428.5401075188 energy(sigma->0) = -1428.50754955
d Force = 0.2616933E-03[-0.250E-03, 0.773E-03] d Energy = 0.3206783E-03-0.590E-04
d Force =-0.1031617E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1031616E+01-0.367E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2941677E-04 (-0.2141039E-02)
number of electron 692.0000039 magnetization
augmentation part 29.5075588 magnetization
free energy = -0.142849124194E+04 energy without entropy= -0.142854005747E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3629402E-04 (-0.4625140E-04)
number of electron 692.0000039 magnetization
augmentation part 29.5074961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
0.9290
free energy = -0.142849127824E+04 energy without entropy= -0.142854009302E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.2913948E-05 (-0.1118976E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5074961 magnetization
free energy = -0.142849127532E+04 energy without entropy= -0.142854009276E+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 -57.1265 2 -55.2134 3 -55.2323 4 -57.1510 5 -55.0724
6 -55.2789 7 -55.2976 8 -55.1814 9 -57.2208 10 -57.2375
11 -55.3376 12 -54.4195 13 -54.2996 14 -55.8551 15 -54.3560
16 -54.4702 17 -55.6705 18 -54.2463 19 -54.3466 20 -55.3946
21 -54.3978 22 -54.2345 23 -57.4078 24 -55.5181 25 -55.5159
26 -57.4535 27 -55.4171 28 -55.5236 29 -55.4871 30 -55.3346
31 -57.3825 32 -57.4335 33 -55.3065 34 -54.1096 35 -54.0588
36 -55.4179 37 -53.8653 38 -54.1284 39 -55.5630 40 -54.1281
41 -54.2974 42 -55.2478 43 -54.2561 44 -54.1136 45 -57.2944
46 -55.3212 47 -55.4028 48 -57.2905 49 -55.2704 50 -55.4752
51 -55.2436 52 -55.1890 53 -56.9307 54 -57.4834 55 -55.3656
56 -54.1947 57 -54.2828 58 -55.6919 59 -54.1696 60 -54.2651
61 -55.9710 62 -54.3722 63 -54.5513 64 -55.3980 65 -54.6558
66 -54.4998 67 -57.2056 68 -55.3790 69 -55.3783 70 -57.2691
71 -55.2182 72 -55.3223 73 -55.3693 74 -55.3005 75 -57.3107
76 -57.1596 77 -55.2995 78 -54.1586 79 -54.2127 80 -55.7393
81 -54.1271 82 -54.1797 83 -56.4335 84 -55.0050 85 -55.0012
86 -56.0174 87 -55.1675 88 -54.6043 89 -57.8536 90 -55.5845
91 -55.5887 92 -57.6982 93 -55.3970 94 -55.4254 95 -55.4060
96 -55.3874 97 -57.3315 98 -57.2773 99 -55.4334 100 -54.5326
101 -54.4220 102 -55.8508 103 -54.3043 104 -54.5096 105 -55.4523
106 -53.7825 107 -53.8446 108 -53.6427 109 -53.9737 110 -54.0395
111 -70.2561 112 -70.5964 113 -70.8919 114 -70.8536 115 -70.6752
116 -70.5494 117 -70.5811 118 -70.6779 119 -71.1688 120 -70.7845
121 -77.2477 122 -75.8170 123 -75.7949 124 -75.9220 125 -75.9737
126 -76.8484 127 -76.0788 128 -76.1739 129 -76.1236 130 -76.1357
131 -77.2862 132 -76.0721 133 -75.9253 134 -75.5138 135 -75.7412
136 -77.1799 137 -75.8368 138 -76.0042 139 -75.9976 140 -75.8679
141 -77.1225 142 -76.6803 143 -76.4239 144 -76.0465 145 -75.9690
146 -37.9381 147 -38.0893 148 -37.6049 149 -37.6119 150 -37.7337
151 -37.7439 152 -37.4602 153 -37.4860 154 -37.7282 155 -37.6286
156 -38.3912 157 -38.1951 158 -37.2695 159 -37.3972 160 -36.9395
161 -37.2632 162 -37.3154 163 -37.4063 164 -37.5606 165 -37.4210
166 -38.2672 167 -38.1006 168 -37.2312 169 -37.7059 170 -37.3956
171 -37.4225 172 -37.6068 173 -37.7108 174 -38.0182 175 -37.8508
176 -38.1542 177 -38.2478 178 -37.2549 179 -37.6585 180 -37.3592
181 -37.1892 182 -37.8533 183 -38.0886 184 -38.1680 185 -37.7307
186 -38.3142 187 -38.3508 188 -37.6893 189 -37.7341 190 -37.5846
191 -37.8002 192 -36.8762 193 -37.0350 194 -37.3295 195 -37.5704
196 -39.8411 197 -36.8008
E-fermi : -0.3772 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9739 2.00000
2 -22.6555 2.00000
3 -22.6355 2.00000
4 -22.6037 2.00000
5 -22.5915 2.00000
6 -22.5524 2.00000
7 -22.5522 2.00000
8 -22.5160 2.00000
9 -22.4428 2.00000
10 -22.4195 2.00000
11 -22.3793 2.00000
12 -22.3721 2.00000
13 -22.3319 2.00000
14 -22.2648 2.00000
15 -22.2008 2.00000
16 -22.0828 2.00000
17 -22.0635 2.00000
18 -21.9550 2.00000
19 -21.9091 2.00000
20 -21.8690 2.00000
21 -21.8647 2.00000
22 -21.8447 2.00000
23 -21.7794 2.00000
24 -21.7152 2.00000
25 -21.4774 2.00000
26 -20.2656 2.00000
27 -19.9225 2.00000
28 -19.8634 2.00000
29 -19.8617 2.00000
30 -19.7472 2.00000
31 -19.7088 2.00000
32 -19.7050 2.00000
33 -19.6710 2.00000
34 -19.6273 2.00000
35 -19.3627 2.00000
36 -18.1505 2.00000
37 -18.0773 2.00000
38 -17.9478 2.00000
39 -17.9093 2.00000
40 -17.7269 2.00000
41 -17.2684 2.00000
42 -17.1090 2.00000
43 -17.0905 2.00000
44 -16.9585 2.00000
45 -16.8798 2.00000
46 -16.8207 2.00000
47 -16.7444 2.00000
48 -16.6665 2.00000
49 -16.5673 2.00000
50 -16.3902 2.00000
51 -16.0041 2.00000
52 -15.9310 2.00000
53 -15.8367 2.00000
54 -15.7303 2.00000
55 -15.5988 2.00000
56 -15.3401 2.00000
57 -15.2599 2.00000
58 -15.2283 2.00000
59 -15.0465 2.00000
60 -14.9829 2.00000
61 -14.9658 2.00000
62 -14.7626 2.00000
63 -14.7327 2.00000
64 -14.7008 2.00000
65 -14.4000 2.00000
66 -14.3242 2.00000
67 -14.2671 2.00000
68 -14.1939 2.00000
69 -14.1760 2.00000
70 -14.1514 2.00000
71 -14.0604 2.00000
72 -14.0069 2.00000
73 -13.9633 2.00000
74 -13.9502 2.00000
75 -13.9030 2.00000
76 -13.8426 2.00000
77 -13.6935 2.00000
78 -13.6322 2.00000
79 -13.4717 2.00000
80 -13.3644 2.00000
81 -13.0206 2.00000
82 -12.8999 2.00000
83 -12.8704 2.00000
84 -12.7600 2.00000
85 -12.6389 2.00000
86 -12.5411 2.00000
87 -12.5241 2.00000
88 -12.4812 2.00000
89 -12.4255 2.00000
90 -12.2647 2.00000
91 -12.1540 2.00000
92 -11.9848 2.00000
93 -11.9398 2.00000
94 -11.7186 2.00000
95 -11.6767 2.00000
96 -11.5980 2.00000
97 -11.4443 2.00000
98 -11.4298 2.00000
99 -11.3030 2.00000
100 -11.1814 2.00000
101 -11.1449 2.00000
102 -11.0502 2.00000
103 -11.0221 2.00000
104 -10.9726 2.00000
105 -10.9508 2.00000
106 -10.8751 2.00000
107 -10.8117 2.00000
108 -10.6676 2.00000
109 -10.6247 2.00000
110 -10.5498 2.00000
111 -10.5279 2.00000
112 -10.5041 2.00000
113 -10.3986 2.00000
114 -10.3547 2.00000
115 -10.3132 2.00000
116 -10.2497 2.00000
117 -10.2442 2.00000
118 -10.1781 2.00000
119 -10.1634 2.00000
120 -10.0793 2.00000
121 -10.0364 2.00000
122 -9.9834 2.00000
123 -9.8984 2.00000
124 -9.7784 2.00000
125 -9.6904 2.00000
126 -9.5519 2.00000
127 -9.4508 2.00000
128 -9.3965 2.00000
129 -9.3087 2.00000
130 -9.1971 2.00000
131 -9.1539 2.00000
132 -9.0961 2.00000
133 -9.0771 2.00000
134 -9.0219 2.00000
135 -8.9279 2.00000
136 -8.8394 2.00000
137 -8.7937 2.00000
138 -8.7776 2.00000
139 -8.7651 2.00000
140 -8.6847 2.00000
141 -8.6739 2.00000
142 -8.4435 2.00000
143 -8.3790 2.00000
144 -8.3268 2.00000
145 -8.2617 2.00000
146 -8.1221 2.00000
147 -8.0842 2.00000
148 -8.0557 2.00000
149 -7.9939 2.00000
150 -7.8805 2.00000
151 -7.8412 2.00000
152 -7.8201 2.00000
153 -7.7723 2.00000
154 -7.7584 2.00000
155 -7.6874 2.00000
156 -7.6457 2.00000
157 -7.6008 2.00000
158 -7.5515 2.00000
159 -7.5069 2.00000
160 -7.4004 2.00000
161 -7.3692 2.00000
162 -7.3209 2.00000
163 -7.2778 2.00000
164 -7.1927 2.00000
165 -7.1739 2.00000
166 -7.1377 2.00000
167 -7.1170 2.00000
168 -7.0993 2.00000
169 -7.0946 2.00000
170 -7.0801 2.00000
171 -7.0299 2.00000
172 -7.0080 2.00000
173 -6.9970 2.00000
174 -6.9780 2.00000
175 -6.9406 2.00000
176 -6.9128 2.00000
177 -6.8864 2.00000
178 -6.8653 2.00000
179 -6.8296 2.00000
180 -6.7991 2.00000
181 -6.7882 2.00000
182 -6.7714 2.00000
183 -6.7235 2.00000
184 -6.7170 2.00000
185 -6.6665 2.00000
186 -6.6634 2.00000
187 -6.6375 2.00000
188 -6.6154 2.00000
189 -6.5665 2.00000
190 -6.5502 2.00000
191 -6.5003 2.00000
192 -6.4551 2.00000
193 -6.4347 2.00000
194 -6.4184 2.00000
195 -6.3747 2.00000
196 -6.3569 2.00000
197 -6.3526 2.00000
198 -6.3320 2.00000
199 -6.3125 2.00000
200 -6.2682 2.00000
201 -6.2482 2.00000
202 -6.2041 2.00000
203 -6.1718 2.00000
204 -6.1580 2.00000
205 -6.1235 2.00000
206 -6.1018 2.00000
207 -6.0836 2.00000
208 -6.0743 2.00000
209 -6.0259 2.00000
210 -6.0003 2.00000
211 -5.9808 2.00000
212 -5.9712 2.00000
213 -5.9270 2.00000
214 -5.9188 2.00000
215 -5.8908 2.00000
216 -5.8837 2.00000
217 -5.8687 2.00000
218 -5.8443 2.00000
219 -5.8249 2.00000
220 -5.8017 2.00000
221 -5.7753 2.00000
222 -5.7466 2.00000
223 -5.7301 2.00000
224 -5.6871 2.00000
225 -5.6680 2.00000
226 -5.6574 2.00000
227 -5.6134 2.00000
228 -5.5931 2.00000
229 -5.5512 2.00000
230 -5.5275 2.00000
231 -5.5066 2.00000
232 -5.4949 2.00000
233 -5.4927 2.00000
234 -5.4370 2.00000
235 -5.4259 2.00000
236 -5.3767 2.00000
237 -5.3534 2.00000
238 -5.3320 2.00000
239 -5.3014 2.00000
240 -5.2819 2.00000
241 -5.2587 2.00000
242 -5.2298 2.00000
243 -5.2170 2.00000
244 -5.1848 2.00000
245 -5.1664 2.00000
246 -5.1537 2.00000
247 -5.0935 2.00000
248 -5.0791 2.00000
249 -5.0690 2.00000
250 -5.0536 2.00000
251 -5.0327 2.00000
252 -4.9862 2.00000
253 -4.9556 2.00000
254 -4.9409 2.00000
255 -4.9121 2.00000
256 -4.8936 2.00000
257 -4.8284 2.00000
258 -4.8180 2.00000
259 -4.7918 2.00000
260 -4.7588 2.00000
261 -4.7450 2.00000
262 -4.7111 2.00000
263 -4.6679 2.00000
264 -4.6159 2.00000
265 -4.6040 2.00000
266 -4.5372 2.00000
267 -4.4652 2.00000
268 -4.3737 2.00000
269 -4.3249 2.00000
270 -4.2913 2.00000
271 -4.2680 2.00000
272 -4.1250 2.00000
273 -4.1182 2.00000
274 -4.0880 2.00000
275 -4.0588 2.00000
276 -3.9690 2.00000
277 -3.9657 2.00000
278 -3.8445 2.00000
279 -3.7888 2.00000
280 -3.6859 2.00000
281 -3.5801 2.00000
282 -3.5384 2.00000
283 -3.4285 2.00000
284 -3.4186 2.00000
285 -3.4010 2.00000
286 -3.3874 2.00000
287 -3.2540 2.00000
288 -3.1125 2.00000
289 -3.0390 2.00000
290 -2.9642 2.00000
291 -2.9122 2.00000
292 -2.8827 2.00000
293 -2.8484 2.00000
294 -2.8460 2.00000
295 -2.8259 2.00000
296 -2.7892 2.00000
297 -2.7595 2.00000
298 -2.7295 2.00000
299 -2.7182 2.00000
300 -2.6572 2.00000
301 -2.6115 2.00000
302 -2.6044 2.00000
303 -2.5778 2.00000
304 -2.5373 2.00000
305 -2.4913 2.00000
306 -2.4702 2.00000
307 -2.4512 2.00000
308 -2.3680 2.00000
309 -2.3544 2.00000
310 -2.3473 2.00000
311 -2.3312 2.00000
312 -2.2983 2.00000
313 -2.2767 2.00000
314 -2.2669 2.00000
315 -2.2104 2.00000
316 -2.1952 2.00000
317 -2.1645 2.00000
318 -2.0531 2.00000
319 -1.9672 2.00000
320 -1.9162 2.00000
321 -1.8750 2.00000
322 -1.8377 2.00000
323 -1.8275 2.00000
324 -1.7934 2.00000
325 -1.7830 2.00000
326 -1.7690 2.00000
327 -1.7524 2.00000
328 -1.7202 2.00000
329 -1.6627 2.00000
330 -1.6231 2.00000
331 -1.6170 2.00000
332 -1.5380 2.00000
333 -1.5267 2.00000
334 -1.4831 2.00000
335 -1.4778 2.00000
336 -1.4467 2.00000
337 -1.4293 2.00000
338 -1.3902 2.00000
339 -1.3735 2.00000
340 -1.2944 2.00000
341 -1.1872 2.00000
342 -0.8761 2.00238
343 -0.7016 2.04411
344 -0.6304 2.07043
345 -0.5343 1.97238
346 -0.5147 1.91070
347 0.5090 -0.00000
348 0.6129 -0.00000
349 0.8128 -0.00000
350 0.8712 -0.00000
351 1.0481 -0.00000
352 1.1767 -0.00000
353 1.6278 -0.00000
354 1.6453 -0.00000
355 1.7962 -0.00000
356 1.8189 -0.00000
357 1.8679 -0.00000
358 1.9363 -0.00000
359 1.9535 -0.00000
360 2.1407 -0.00000
361 2.2024 -0.00000
362 2.7058 -0.00000
363 2.9419 -0.00000
364 3.0374 -0.00000
365 3.0497 -0.00000
366 3.1007 -0.00000
367 3.1916 -0.00000
368 3.2146 -0.00000
369 3.2480 -0.00000
370 3.3304 -0.00000
371 3.3444 -0.00000
372 3.3810 -0.00000
373 3.4089 -0.00000
374 3.4994 -0.00000
375 3.5707 -0.00000
376 3.5736 -0.00000
377 3.6146 -0.00000
378 3.6326 -0.00000
379 3.7144 -0.00000
380 3.8020 -0.00000
381 3.8392 -0.00000
382 4.0140 -0.00000
383 4.0985 -0.00000
384 4.2005 -0.00000
385 4.4272 -0.00000
386 4.5924 -0.00000
387 4.6247 -0.00000
388 4.6579 -0.00000
389 4.6790 -0.00000
390 4.6959 -0.00000
391 4.7501 -0.00000
392 4.7824 -0.00000
393 4.8236 -0.00000
394 4.8472 -0.00000
395 4.8949 -0.00000
396 4.9650 0.00000
397 4.9833 0.00000
398 5.0121 0.00000
399 5.0329 0.00000
400 5.0577 0.00000
401 5.0738 0.00000
402 5.1224 0.00000
403 5.1305 0.00000
404 5.1629 0.00000
405 5.2476 0.00000
406 5.2756 0.00000
407 5.4031 0.00000
408 5.4506 0.00000
409 5.4989 0.00000
410 5.5629 0.00000
411 5.6372 0.00000
412 5.6997 0.00000
413 5.7385 0.00000
414 5.8315 0.00000
415 5.9068 0.00000
416 5.9779 0.00000
417 6.0183 0.00000
418 6.1151 0.00000
419 6.1839 0.00000
420 6.2066 0.00000
421 6.2507 0.00000
422 6.3073 0.00000
423 6.3573 0.00000
424 6.3923 0.00000
425 6.4026 0.00000
426 6.4627 0.00000
427 6.5468 0.00000
428 6.5953 0.00000
429 6.6287 0.00000
430 6.7042 0.00000
431 6.7306 0.00000
432 6.7470 0.00000
433 6.7628 0.00000
434 6.8118 0.00000
435 6.8226 0.00000
436 6.8801 0.00000
437 6.9158 0.00000
438 6.9463 0.00000
439 6.9679 0.00000
440 7.0227 0.00000
441 7.0336 0.00000
442 7.0619 0.00000
443 7.1078 0.00000
444 7.1631 0.00000
445 7.1730 0.00000
446 7.2055 0.00000
447 7.2266 0.00000
448 7.2557 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.450 -0.030 -0.311 -0.105 -0.003 -0.069
-4.355 2.232 0.285 0.051 0.238 0.067 0.003 0.045
-0.450 0.285 1.887 -0.198 0.246 0.204 -0.039 0.035
-0.030 0.051 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.311 0.238 0.246 0.209 1.527 0.034 0.027 0.130
-0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3811.65496 72.83379 -2990.12789 -209.45767 2274.05286 1120.75542
Hartree 5997.63992 9646.63150 6507.43648 -327.05551 1155.89809 208.78266
E(xc) -2772.52223 -2774.42182 -2772.16229 0.97248 5.87009 4.88783
Local -10820.60568-18447.03269-12209.95482 562.84774 -3357.59581 -1249.93484
n-local -1259.96433 -1258.76932 -1257.87163 -8.04919 0.07024 -5.22555
augment 137.06096 139.38211 140.80924 -0.36002 2.29716 0.25566
Kinetic 11609.94023 11705.14096 11661.90508 -17.47066 -83.18685 -74.94855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8070061 -15.9364006 -19.6667500 1.4271729 -2.5942034 4.5726382
in kB -12.9824856 -10.4455004 -12.8905548 0.9354393 -1.7003685 2.9971318
external PRESSURE = -12.1061803 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.487E+02 -.134E+02 -.764E+02 0.522E+02 0.145E+02 0.787E+02 -.354E+01 -.115E+01 -.227E+01 0.159E-02 -.642E-04 0.160E-02
-.557E+02 0.704E+02 -.960E+02 0.563E+02 -.711E+02 0.966E+02 -.521E+00 0.664E+00 -.590E+00 -.121E-02 -.647E-03 0.124E-02
-.514E+02 -.251E+02 -.191E+02 0.520E+02 0.262E+02 0.189E+02 -.604E+00 -.105E+01 0.209E+00 -.820E-03 0.272E-03 0.856E-03
-.290E+02 -.343E+01 -.404E+01 0.326E+02 0.429E+01 0.668E+01 -.355E+01 -.863E+00 -.264E+01 0.862E-03 0.900E-03 0.879E-03
-.541E+02 -.757E+02 -.519E+01 0.542E+02 0.791E+02 0.351E+01 -.167E+00 -.340E+01 0.167E+01 -.344E-03 0.284E-03 0.160E-02
-.592E+02 -.761E+01 0.194E+01 0.587E+02 0.807E+01 -.308E+01 0.537E+00 -.492E+00 0.115E+01 -.669E-03 0.152E-02 0.101E-02
-.398E+02 0.109E+03 -.435E+02 0.394E+02 -.110E+03 0.432E+02 0.444E+00 0.108E+01 0.278E+00 -.834E-03 -.142E-03 0.229E-02
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.126E+03 0.254E+00 0.293E+01 -.117E+01 -.121E-02 -.551E-03 0.185E-02
-.909E+01 0.696E+02 0.270E+02 0.658E+01 -.704E+02 -.305E+02 0.252E+01 0.817E+00 0.347E+01 -.208E-02 0.718E-03 0.119E-02
-.445E+02 0.230E+02 0.217E+02 0.416E+02 -.249E+02 -.246E+02 0.288E+01 0.196E+01 0.287E+01 -.110E-02 0.142E-04 0.429E-03
-.331E+02 0.229E+02 0.862E+01 0.344E+02 -.203E+02 -.308E+01 -.131E+01 -.252E+01 -.554E+01 -.105E-02 0.205E-02 -.446E-03
-.971E+02 -.434E+02 0.117E+03 0.986E+02 0.441E+02 -.118E+03 -.152E+01 -.679E+00 0.129E+01 -.145E-02 0.240E-03 -.674E-03
-.609E+02 -.899E+02 0.922E+02 0.628E+02 0.914E+02 -.928E+02 -.194E+01 -.144E+01 0.601E+00 -.414E-03 0.969E-03 -.309E-03
0.361E+02 -.366E+01 0.101E+03 -.362E+02 0.393E+00 -.108E+03 0.113E+00 0.326E+01 0.672E+01 -.108E-02 0.866E-03 -.159E-02
0.147E+03 0.602E+02 -.517E+01 -.148E+03 -.609E+02 0.623E+01 0.134E+01 0.612E+00 -.105E+01 -.649E-03 0.242E-02 -.184E-02
0.129E+03 0.994E+02 0.465E+01 -.130E+03 -.100E+03 -.462E+01 0.145E+01 0.902E+00 -.665E-02 -.675E-03 0.295E-02 -.522E-03
-.135E+02 -.722E+02 0.714E+02 0.172E+02 0.788E+02 -.697E+02 -.362E+01 -.654E+01 -.173E+01 -.160E-03 0.671E-03 -.146E-02
-.103E+03 0.939E+01 0.628E+02 0.105E+03 -.110E+02 -.631E+02 -.196E+01 0.162E+01 0.282E+00 0.118E-02 0.823E-03 -.969E-03
-.140E+03 -.170E+02 0.231E+02 0.142E+03 0.166E+02 -.235E+02 -.223E+01 0.412E+00 0.325E+00 0.125E-02 -.298E-03 0.865E-03
-.264E+02 -.246E+01 0.363E+02 0.238E+02 -.290E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 0.450E-03 0.378E-03 0.145E-02
0.620E+02 -.838E+02 0.127E+02 -.635E+02 0.846E+02 -.120E+02 0.143E+01 -.820E+00 -.728E+00 -.699E-03 0.624E-03 0.532E-03
0.914E+02 -.601E+02 0.642E+02 -.934E+02 0.601E+02 -.643E+02 0.199E+01 -.470E-01 0.635E-01 0.404E-03 0.157E-02 -.102E-02
-.338E+02 -.165E+02 -.253E+02 0.347E+02 0.200E+02 0.277E+02 -.921E+00 -.355E+01 -.232E+01 -.730E-03 0.376E-03 0.139E-02
-.427E+02 0.291E+02 -.463E+02 0.437E+02 -.290E+02 0.472E+02 -.965E+00 -.442E-01 -.923E+00 0.768E-03 -.908E-03 0.138E-03
0.349E+02 -.467E+02 -.107E+02 -.353E+02 0.478E+02 0.110E+02 0.472E+00 -.111E+01 -.337E+00 0.662E-03 0.406E-03 -.877E-03
-.295E+02 -.304E+02 -.226E+02 0.310E+02 0.334E+02 0.256E+02 -.156E+01 -.295E+01 -.297E+01 0.153E-04 0.233E-03 0.462E-03
0.106E+03 -.643E+02 -.282E+01 -.109E+03 0.660E+02 0.154E+01 0.232E+01 -.180E+01 0.127E+01 0.174E-02 0.296E-03 -.133E-02
0.984E+02 -.193E+02 -.290E+02 -.993E+02 0.193E+02 0.283E+02 0.902E+00 -.245E-02 0.762E+00 0.121E-02 0.117E-02 -.150E-02
0.292E+02 0.525E+02 -.659E+02 -.288E+02 -.537E+02 0.658E+02 -.392E+00 0.125E+01 0.122E+00 0.157E-02 0.717E-04 -.203E-03
-.469E+02 0.831E+02 -.775E+02 0.494E+02 -.853E+02 0.792E+02 -.248E+01 0.214E+01 -.169E+01 0.241E-03 -.476E-03 0.813E-04
0.827E+02 0.256E+02 -.412E+02 -.847E+02 -.286E+02 0.387E+02 0.203E+01 0.298E+01 0.249E+01 0.391E-03 -.805E-03 -.153E-02
0.645E+02 0.179E+02 -.501E+02 -.658E+02 -.216E+02 0.483E+02 0.125E+01 0.372E+01 0.175E+01 0.134E-02 -.599E-03 -.230E-02
0.789E+02 -.553E+02 -.595E+02 -.747E+02 0.608E+02 0.604E+02 -.416E+01 -.548E+01 -.887E+00 0.109E-02 -.110E-02 -.124E-02
0.268E+02 0.602E+02 -.142E+03 -.264E+02 -.615E+02 0.145E+03 -.401E+00 0.133E+01 -.250E+01 0.217E-03 -.529E-03 -.759E-03
-.398E+02 0.552E+02 -.126E+03 0.408E+02 -.557E+02 0.127E+03 -.106E+01 0.467E+00 -.147E+01 0.350E-03 0.448E-03 0.201E-03
0.709E+02 0.126E+02 -.346E+01 -.763E+02 -.174E+02 0.321E+01 0.539E+01 0.469E+01 0.249E+00 0.329E-03 -.282E-03 0.146E-03
0.116E+03 -.857E+02 0.766E+02 -.117E+03 0.883E+02 -.788E+02 0.627E+00 -.260E+01 0.215E+01 0.124E-02 -.941E-03 -.779E-03
0.134E+03 -.800E+02 0.649E+02 -.135E+03 0.809E+02 -.670E+02 0.107E+01 -.962E+00 0.206E+01 0.127E-02 -.137E-02 -.258E-02
-.422E+02 -.748E+01 -.551E+02 0.439E+02 0.971E+01 0.615E+02 -.169E+01 -.222E+01 -.640E+01 0.860E-04 -.117E-02 0.602E-03
-.163E+03 0.370E+01 0.254E+01 0.165E+03 -.434E+01 -.369E+01 -.203E+01 0.640E+00 0.116E+01 -.385E-03 -.152E-02 0.923E-03
-.189E+03 -.174E+02 -.244E+02 0.191E+03 0.170E+02 0.245E+02 -.219E+01 0.384E+00 -.120E+00 0.875E-04 -.124E-02 0.377E-03
-.771E+02 -.292E+02 0.196E+02 0.765E+02 0.281E+02 -.261E+02 0.691E+00 0.101E+01 0.651E+01 -.246E-03 -.834E-03 0.452E-03
0.798E+02 -.499E+02 -.396E+02 -.812E+02 0.504E+02 0.403E+02 0.141E+01 -.498E+00 -.664E+00 0.180E-03 -.478E-03 0.395E-03
0.129E+03 -.910E+01 -.148E+02 -.131E+03 0.935E+01 0.144E+02 0.212E+01 -.252E+00 0.308E+00 0.919E-03 -.764E-03 0.442E-03
-.297E+02 -.866E+01 -.350E+02 0.295E+02 0.106E+02 0.388E+02 0.244E+00 -.201E+01 -.387E+01 -.424E-03 0.624E-03 0.191E-03
0.485E+02 0.295E+02 0.847E+01 -.493E+02 -.298E+02 -.749E+01 0.844E+00 0.308E+00 -.100E+01 -.113E-02 0.153E-02 0.112E-03
-.514E+02 -.616E+02 0.586E+02 0.520E+02 0.626E+02 -.582E+02 -.611E+00 -.980E+00 -.478E+00 -.129E-02 0.997E-03 -.143E-03
-.397E+02 -.485E+02 0.122E+02 0.390E+02 0.492E+02 -.815E+01 0.760E+00 -.702E+00 -.409E+01 -.234E-03 -.101E-03 0.128E-03
-.102E+03 -.792E+02 0.990E+02 0.104E+03 0.810E+02 -.991E+02 -.243E+01 -.185E+01 0.113E+00 0.437E-04 0.498E-03 0.572E-03
-.194E+02 -.184E+02 0.921E+02 0.202E+02 0.183E+02 -.927E+02 -.779E+00 0.484E-01 0.617E+00 0.568E-03 0.877E-04 0.148E-03
0.114E+03 0.446E+02 0.797E+02 -.115E+03 -.453E+02 -.800E+02 0.888E+00 0.687E+00 0.308E+00 -.376E-03 0.845E-03 0.229E-03
0.138E+03 0.829E+02 0.265E+02 -.141E+03 -.851E+02 -.263E+02 0.258E+01 0.225E+01 -.265E+00 -.174E-03 0.148E-02 -.736E-03
0.739E+02 0.294E+02 0.632E+02 -.727E+02 -.306E+02 -.668E+02 -.120E+01 0.116E+01 0.361E+01 -.252E-03 0.139E-02 -.195E-03
-.182E+02 -.440E+02 0.128E+02 0.172E+02 0.474E+02 -.173E+02 0.101E+01 -.340E+01 0.451E+01 0.242E-03 -.183E-03 -.651E-03
0.374E+02 -.156E+02 -.692E+02 -.391E+02 0.174E+02 0.749E+02 0.170E+01 -.175E+01 -.572E+01 -.252E-03 -.969E-03 -.195E-03
0.160E+03 0.216E+02 0.439E+01 -.163E+03 -.223E+02 -.591E+01 0.244E+01 0.737E+00 0.152E+01 -.114E-02 -.987E-03 -.298E-03
0.157E+03 0.152E+02 -.283E+02 -.158E+03 -.158E+02 0.281E+02 0.153E+01 0.604E+00 0.234E+00 -.931E-03 -.118E-03 -.799E-03
-.155E+02 -.386E+02 -.261E+02 0.172E+02 0.369E+02 0.188E+02 -.175E+01 0.180E+01 0.728E+01 0.369E-05 0.156E-03 -.526E-03
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.171E+01 -.716E+00 -.872E+00 -.911E-03 -.546E-03 -.181E-03
-.144E+03 -.391E+02 -.993E+02 0.147E+03 0.389E+02 0.997E+02 -.228E+01 0.271E+00 -.338E+00 -.112E-02 -.118E-02 0.120E-03
0.238E+01 -.262E+02 -.158E+02 -.838E+01 0.297E+02 0.183E+02 0.599E+01 -.346E+01 -.244E+01 -.397E-03 0.510E-03 0.941E-04
0.372E+02 -.376E+02 0.104E+03 -.376E+02 0.381E+02 -.106E+03 0.465E+00 -.535E+00 0.262E+01 -.622E-03 -.265E-05 -.981E-03
0.970E+02 -.625E+02 0.127E+03 -.979E+02 0.634E+02 -.128E+03 0.891E+00 -.933E+00 0.110E+01 -.854E-03 0.904E-03 -.335E-03
0.311E+02 0.401E+02 0.480E+02 -.275E+02 -.440E+02 -.511E+02 -.363E+01 0.387E+01 0.305E+01 0.592E-04 0.528E-03 -.296E-03
-.168E+02 0.500E+02 -.114E+03 0.168E+02 -.498E+02 0.115E+03 0.415E-01 -.209E+00 -.921E+00 0.206E-03 0.589E-03 -.484E-03
-.758E+02 0.534E+02 -.945E+02 0.767E+02 -.542E+02 0.956E+02 -.977E+00 0.789E+00 -.114E+01 -.375E-03 0.954E-03 -.825E-03
0.549E+02 -.151E+01 0.407E+02 -.565E+02 0.422E+01 -.379E+02 0.164E+01 -.269E+01 -.281E+01 -.480E-03 0.574E-03 -.124E-03
0.824E+02 0.511E+02 0.434E+02 -.835E+02 -.516E+02 -.431E+02 0.111E+01 0.559E+00 -.408E+00 -.748E-03 0.455E-03 -.656E-04
-.304E+02 -.225E+02 0.200E+02 0.305E+02 0.235E+02 -.193E+02 -.160E+00 -.949E+00 -.670E+00 0.492E-04 0.862E-04 -.759E-04
0.391E+02 -.947E+01 0.204E+02 -.416E+02 0.112E+02 -.174E+02 0.242E+01 -.176E+01 -.308E+01 -.440E-03 0.409E-04 0.920E-03
-.116E+03 -.443E+02 -.420E+01 0.119E+03 0.465E+02 0.412E+01 -.266E+01 -.211E+01 0.773E-01 -.123E-02 -.276E-03 -.214E-03
-.793E+02 0.187E+02 -.184E+02 0.804E+02 -.184E+02 0.180E+02 -.108E+01 -.256E+00 0.360E+00 0.437E-04 -.297E-03 -.150E-02
0.583E+02 0.919E+02 0.400E+00 -.588E+02 -.926E+02 -.114E+01 0.570E+00 0.760E+00 0.740E+00 -.233E-03 0.314E-03 -.955E-03
0.139E+03 0.961E+02 0.386E+02 -.141E+03 -.979E+02 -.388E+02 0.239E+01 0.178E+01 0.199E+00 0.311E-03 0.802E-03 -.963E-03
-.725E+01 0.751E+02 0.328E+01 0.972E+01 -.773E+02 -.598E+01 -.245E+01 0.225E+01 0.269E+01 -.129E-03 -.700E-04 -.793E-03
-.521E+02 0.447E+02 -.423E+02 0.533E+02 -.476E+02 0.394E+02 -.118E+01 0.289E+01 0.293E+01 0.597E-03 0.287E-03 -.111E-02
-.189E+02 0.940E+00 -.744E+02 0.159E+02 0.437E+01 0.766E+02 0.298E+01 -.533E+01 -.212E+01 0.534E-03 -.102E-02 -.996E-03
0.768E+02 0.651E+02 0.535E+02 -.786E+02 -.668E+02 -.549E+02 0.178E+01 0.163E+01 0.148E+01 -.157E-02 -.800E-03 -.207E-02
0.716E+02 0.621E+02 0.146E+02 -.737E+02 -.629E+02 -.149E+02 0.208E+01 0.816E+00 0.338E+00 -.116E-03 -.139E-02 -.129E-02
-.750E+02 0.334E+02 -.644E+02 0.783E+02 -.400E+02 0.630E+02 -.328E+01 0.658E+01 0.134E+01 0.339E-03 -.252E-03 -.341E-03
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.172E+01 -.116E+01 -.873E+00 -.750E-03 -.635E-03 -.106E-02
-.155E+03 -.238E+02 -.147E+03 0.157E+03 0.239E+02 0.148E+03 -.256E+01 -.815E-01 -.146E+01 -.189E-03 -.110E-02 -.122E-02
-.474E+02 -.547E+02 0.332E+02 0.444E+02 0.545E+02 -.371E+02 0.299E+01 0.133E+00 0.391E+01 0.702E-03 -.153E-02 -.868E-03
0.576E+00 -.712E+02 -.463E+02 0.968E-01 0.724E+02 0.483E+02 -.650E+00 -.122E+01 -.203E+01 0.499E-03 -.956E-03 0.735E-03
0.118E+03 0.131E+01 0.128E+02 -.120E+03 -.238E+01 -.120E+02 0.201E+01 0.107E+01 -.768E+00 0.147E-03 -.170E-02 -.231E-03
-.221E+02 0.850E+01 0.833E+02 0.258E+02 -.120E+02 -.797E+02 -.370E+01 0.348E+01 -.361E+01 0.607E-03 -.145E-02 -.184E-02
-.838E+02 -.707E+02 0.156E+03 0.854E+02 0.713E+02 -.158E+03 -.161E+01 -.611E+00 0.141E+01 -.319E-03 -.244E-02 -.118E-02
-.135E+03 -.558E+02 0.684E+02 0.138E+03 0.556E+02 -.685E+02 -.320E+01 0.168E+00 0.135E+00 -.988E-04 -.243E-02 -.846E-03
0.412E+02 -.241E+02 0.555E+02 -.418E+02 0.285E+02 -.580E+02 0.567E+00 -.441E+01 0.247E+01 0.122E-03 -.112E-02 0.582E-03
0.954E+01 -.263E+02 -.195E+02 -.103E+02 0.278E+02 0.195E+02 0.684E+00 -.151E+01 0.521E-01 0.459E-03 -.385E-03 -.923E-03
-.758E+02 0.729E+01 0.111E+03 0.759E+02 -.642E+01 -.112E+03 -.723E-01 -.878E+00 0.138E+01 -.544E-03 -.633E-03 -.253E-03
-.154E+02 -.253E+02 0.966E+02 0.131E+02 0.293E+02 -.982E+02 0.230E+01 -.401E+01 0.156E+01 -.780E-03 -.111E-02 -.609E-03
-.132E+03 0.542E+02 0.167E+03 0.133E+03 -.549E+02 -.170E+03 -.888E+00 0.613E+00 0.296E+01 0.240E-03 -.745E-03 -.258E-03
-.105E+03 0.534E+02 0.801E+02 0.106E+03 -.541E+02 -.808E+02 -.513E+00 0.734E+00 0.708E+00 0.814E-03 0.542E-03 0.101E-02
-.454E+02 -.283E+01 -.802E+02 0.456E+02 0.252E+01 0.810E+02 -.230E+00 0.321E+00 -.839E+00 0.117E-02 0.361E-03 0.439E-03
0.237E+02 -.375E+02 -.136E+03 -.253E+02 0.384E+02 0.138E+03 0.162E+01 -.891E+00 -.268E+01 0.572E-04 0.894E-03 0.392E-03
-.177E+02 0.205E+02 -.454E+02 0.200E+02 -.241E+02 0.465E+02 -.228E+01 0.362E+01 -.111E+01 0.463E-03 0.416E-03 0.234E-03
-.288E+02 0.711E+02 0.372E+02 0.314E+02 -.742E+02 -.348E+02 -.255E+01 0.305E+01 -.233E+01 0.951E-03 0.927E-03 -.222E-03
0.407E+02 -.338E+02 0.623E+02 -.439E+02 0.387E+02 -.647E+02 0.317E+01 -.492E+01 0.236E+01 0.340E-03 0.304E-03 0.659E-03
0.660E+02 0.830E+02 0.157E+03 -.666E+02 -.846E+02 -.158E+03 0.616E+00 0.164E+01 0.114E+01 -.253E-03 0.511E-03 0.609E-03
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.484E+02 -.162E+03 0.100E+01 0.839E+00 0.174E+01 -.123E-03 0.221E-03 0.824E-03
0.186E+02 0.140E+02 0.298E+02 -.142E+02 -.195E+02 -.285E+02 -.432E+01 0.552E+01 -.134E+01 0.381E-03 0.503E-03 -.256E-03
-.868E+01 -.111E+03 -.662E+02 0.899E+01 0.113E+03 0.675E+02 -.314E+00 -.191E+01 -.128E+01 0.155E-02 0.192E-02 0.130E-02
-.449E+02 -.963E+02 -.716E+02 0.458E+02 0.970E+02 0.730E+02 -.925E+00 -.692E+00 -.138E+01 0.122E-02 0.868E-03 0.953E-03
0.633E+02 -.460E+01 0.321E+02 -.673E+02 0.652E+01 -.385E+02 0.405E+01 -.193E+01 0.649E+01 -.137E-03 0.131E-02 -.210E-03
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.189E+01 -.999E+00 -.190E+01 -.623E-03 0.204E-02 0.862E-03
0.108E+03 -.739E+02 -.426E+02 -.109E+03 0.746E+02 0.422E+02 0.980E+00 -.692E+00 0.341E+00 -.136E-02 0.163E-02 -.253E-03
0.450E+02 -.431E+02 0.297E+02 -.463E+02 0.439E+02 -.314E+02 0.128E+01 -.844E+00 0.179E+01 -.134E-02 -.240E-03 -.520E-03
-.271E+02 0.450E+02 0.583E+02 0.268E+02 -.448E+02 -.595E+02 0.308E+00 -.209E+00 0.110E+01 -.881E-03 -.249E-03 -.203E-03
-.610E+02 0.709E+02 0.535E+02 0.621E+02 -.714E+02 -.547E+02 -.107E+01 0.464E+00 0.124E+01 -.517E-03 0.104E-02 -.860E-03
0.108E+03 0.546E+01 0.641E+02 -.113E+03 -.530E+01 -.656E+02 0.490E+01 -.169E+00 0.150E+01 0.155E-02 -.380E-03 0.208E-02
-.129E+03 0.350E+02 -.922E+01 0.138E+03 -.361E+02 0.821E+01 -.822E+01 0.116E+01 0.101E+01 -.289E-02 0.176E-02 0.594E-03
-.407E+02 0.393E+02 0.503E+02 0.425E+02 -.409E+02 -.534E+02 -.177E+01 0.164E+01 0.306E+01 -.264E-03 -.540E-03 0.267E-02
0.823E+02 -.723E+02 -.121E+03 -.833E+02 0.747E+02 0.125E+03 0.109E+01 -.247E+01 -.471E+01 0.160E-02 -.721E-03 -.347E-02
-.969E+02 -.144E+02 0.730E+02 0.100E+03 0.134E+02 -.754E+02 -.352E+01 0.102E+01 0.239E+01 -.476E-03 -.446E-03 -.188E-03
0.702E+02 0.227E+01 -.745E+02 -.685E+02 -.374E+01 0.765E+02 -.161E+01 0.147E+01 -.201E+01 -.202E-02 -.973E-03 0.174E-03
0.309E+02 0.627E+02 0.117E+03 -.326E+02 -.644E+02 -.121E+03 0.171E+01 0.172E+01 0.353E+01 -.317E-03 0.950E-03 0.161E-02
-.458E+00 0.213E+02 -.135E+03 0.874E+00 -.218E+02 0.140E+03 -.398E+00 0.488E+00 -.540E+01 -.153E-02 -.297E-03 -.176E-02
0.114E+02 0.896E+02 0.835E+02 -.144E+02 -.965E+02 -.859E+02 0.307E+01 0.690E+01 0.235E+01 0.253E-03 -.276E-02 -.112E-02
0.653E+02 -.279E+02 0.681E+02 -.664E+02 0.285E+02 -.698E+02 0.106E+01 -.629E+00 0.176E+01 0.200E-03 0.217E-02 0.125E-02
0.134E+03 0.859E+01 0.207E+02 -.159E+03 -.236E+02 0.934E+01 0.247E+02 0.150E+02 -.300E+02 0.169E-02 0.795E-02 -.194E-02
0.631E+02 0.173E+03 -.168E+03 -.826E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 0.494E-02 -.853E-02 0.431E-02
0.723E+02 -.186E+03 0.237E+03 -.828E+02 0.227E+03 -.272E+03 0.105E+02 -.413E+02 0.350E+02 0.386E-02 0.239E-02 0.121E-02
-.273E+02 0.284E+03 -.140E+03 0.364E+02 -.328E+03 0.175E+03 -.915E+01 0.433E+02 -.346E+02 -.575E-02 0.583E-02 0.701E-02
-.169E+03 -.276E+03 0.215E+02 0.183E+03 0.329E+03 -.290E+02 -.139E+02 -.533E+02 0.748E+01 -.892E-04 0.346E-02 -.163E-02
-.641E+02 -.228E+02 0.104E+03 0.842E+02 0.351E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 0.365E-02 -.890E-03 0.354E-02
-.103E+03 0.247E+03 -.118E+03 0.130E+03 -.294E+03 0.134E+03 -.275E+02 0.473E+02 -.161E+02 -.288E-02 -.255E-02 0.799E-02
0.158E+03 -.623E+02 0.176E+03 -.196E+03 0.789E+02 -.213E+03 0.381E+02 -.166E+02 0.362E+02 -.153E-04 -.282E-03 0.170E-02
-.117E+03 0.814E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.437E-02 -.451E-02 -.756E-04
0.180E+03 -.202E+03 -.101E+03 -.213E+03 0.246E+03 0.914E+02 0.329E+02 -.441E+02 0.911E+01 0.231E-02 0.123E-02 -.782E-02
-.156E+03 -.258E+02 -.142E+03 0.187E+03 0.179E+02 0.170E+03 -.311E+02 0.791E+01 -.278E+02 -.192E-02 0.187E-02 -.252E-02
-.242E+02 0.216E+03 0.103E+02 -.238E+01 -.262E+03 -.202E+02 0.266E+02 0.461E+02 0.986E+01 -.331E-02 -.167E-02 0.292E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.202E+03 -.389E+02 -.345E+02 0.227E+02 0.237E-02 -.395E-02 0.576E-03
0.345E+03 0.132E+03 0.773E+01 -.395E+03 -.152E+03 0.212E+01 0.501E+02 0.200E+02 -.986E+01 -.106E-02 0.752E-02 -.471E-02
-.252E+03 -.998E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.396E+01 -.409E+02 0.459E-02 -.236E-02 -.232E-02
-.213E+03 -.564E+02 -.192E+03 0.234E+03 0.826E+02 0.217E+03 -.211E+02 -.262E+02 -.248E+02 -.823E-03 -.329E-02 0.508E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.338E+02 0.442E+02 0.131E+02 -.107E-02 0.485E-02 -.907E-03
-.111E+03 -.663E+02 0.196E+03 0.155E+03 0.916E+02 -.216E+03 -.440E+02 -.254E+02 0.200E+02 -.221E-02 0.895E-03 0.333E-02
0.218E+03 0.159E+03 0.160E+02 -.269E+03 -.177E+03 -.665E+01 0.506E+02 0.186E+02 -.931E+01 0.409E-02 -.600E-04 -.208E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.386E+02 -.381E+02 -.157E+02 -.102E-02 -.234E-02 -.634E-02
0.113E+03 -.983E+02 -.969E+02 -.122E+03 0.126E+03 0.130E+03 0.840E+01 -.276E+02 -.332E+02 0.167E-02 0.319E-02 -.240E-03
0.218E+03 0.531E+02 -.136E+03 -.244E+03 -.636E+02 0.181E+03 0.254E+02 0.105E+02 -.455E+02 0.845E-02 -.171E-02 -.495E-02
-.226E+03 0.104E+03 0.314E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.372E+02 -.153E-02 -.447E-02 -.545E-02
0.883E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.269E+02 -.411E+02 -.346E-02 0.200E-02 0.543E-02
-.104E+02 0.830E+02 0.275E+03 0.172E+02 -.825E+02 -.330E+03 -.674E+01 -.494E+00 0.559E+02 0.127E-02 0.449E-02 0.101E-02
-.104E+02 -.423E+02 0.214E+01 0.106E+02 0.478E+02 -.442E+01 -.205E+00 -.556E+01 0.228E+01 -.107E-03 0.183E-03 0.235E-03
-.434E+01 0.563E+02 -.475E+02 0.382E+01 -.617E+02 0.500E+02 0.510E+00 0.536E+01 -.245E+01 -.282E-04 0.775E-04 0.336E-03
-.422E+02 -.143E+02 0.544E+02 0.456E+02 0.157E+02 -.590E+02 -.340E+01 -.149E+01 0.455E+01 -.266E-03 -.830E-04 -.661E-04
-.242E+02 -.426E+02 0.187E+02 0.280E+02 0.470E+02 -.182E+02 -.384E+01 -.440E+01 -.441E+00 0.319E-04 -.123E-04 -.175E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.114E+01 -.435E+01 -.200E-03 0.453E-03 0.107E-03
0.564E+02 0.469E+02 -.266E+01 -.603E+02 -.512E+02 0.211E+01 0.393E+01 0.427E+01 0.547E+00 -.400E-03 0.119E-03 0.979E-04
-.347E+02 0.257E+02 0.194E+02 0.383E+02 -.300E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 0.517E-03 0.174E-03 -.107E-03
-.639E+02 -.504E+01 -.124E+01 0.697E+02 0.523E+01 0.179E+01 -.584E+01 -.186E+00 -.537E+00 0.157E-03 0.258E-04 0.302E-03
0.289E+02 -.352E+02 -.112E+02 -.322E+02 0.394E+02 0.134E+02 0.336E+01 -.420E+01 -.226E+01 -.871E-04 0.115E-03 0.191E-03
0.440E+02 0.106E+01 0.173E+02 -.498E+02 -.187E+01 -.173E+02 0.578E+01 0.813E+00 0.555E-02 -.207E-03 0.328E-03 -.957E-04
0.399E+02 -.227E+02 0.228E+01 -.441E+02 0.261E+02 -.483E+01 0.416E+01 -.335E+01 0.254E+01 0.240E-03 0.889E-04 -.282E-03
-.237E+02 0.310E+02 -.249E+02 0.279E+02 -.343E+02 0.274E+02 -.427E+01 0.329E+01 -.251E+01 0.305E-04 -.155E-03 0.123E-03
-.254E+01 0.382E+02 -.615E+02 0.267E+01 -.427E+02 0.654E+02 -.136E+00 0.450E+01 -.398E+01 -.743E-04 -.222E-03 -.150E-03
-.432E+02 0.233E+02 -.558E+02 0.473E+02 -.236E+02 0.600E+02 -.408E+01 0.245E+00 -.416E+01 -.196E-04 -.279E-04 0.133E-03
0.325E+02 -.248E+02 0.332E+02 -.327E+02 0.295E+02 -.369E+02 0.278E+00 -.470E+01 0.371E+01 0.237E-03 -.191E-03 -.100E-03
0.405E+02 -.272E+02 0.347E+02 -.449E+02 0.278E+02 -.386E+02 0.437E+01 -.595E+00 0.393E+01 0.359E-03 -.266E-03 -.468E-03
-.562E+02 0.217E+01 0.157E+02 0.605E+02 -.355E+01 -.194E+02 -.434E+01 0.137E+01 0.369E+01 0.324E-05 -.240E-03 0.236E-03
-.711E+02 -.903E+01 -.118E+02 0.767E+02 0.922E+01 0.134E+02 -.561E+01 -.200E+00 -.165E+01 -.181E-03 -.140E-03 0.433E-04
0.452E+02 -.285E+02 -.233E+02 -.495E+02 0.301E+02 0.268E+02 0.432E+01 -.157E+01 -.356E+01 0.140E-03 0.185E-04 0.100E-03
0.751E+02 -.191E+01 0.967E+01 -.807E+02 0.153E+01 -.113E+02 0.559E+01 0.379E+00 0.167E+01 0.583E-04 -.312E-04 0.862E-04
-.519E+02 -.367E+02 0.303E+02 0.566E+02 0.403E+02 -.306E+02 -.469E+01 -.361E+01 0.284E+00 -.710E-04 0.988E-05 0.277E-04
0.483E+02 0.328E+02 -.623E+01 -.530E+02 -.365E+02 0.647E+01 0.467E+01 0.363E+01 -.241E+00 -.158E-03 0.906E-04 0.657E-04
0.655E+02 0.179E+02 0.125E+02 -.697E+02 -.201E+02 -.162E+02 0.417E+01 0.218E+01 0.375E+01 -.315E-04 -.614E-04 0.132E-03
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.237E+00 -.155E+01 0.862E-04 0.494E-04 -.300E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 -.491E-04 0.634E-06 0.822E-04
-.711E+02 -.829E+01 -.315E+02 0.768E+02 0.805E+01 0.301E+02 -.576E+01 0.235E+00 0.133E+01 -.138E-03 -.233E-03 0.219E-04
0.118E+02 -.693E+01 0.421E+02 -.111E+02 0.722E+01 -.480E+02 -.738E+00 -.289E+00 0.589E+01 -.384E-03 0.932E-04 -.549E-04
0.484E+02 -.338E+02 0.470E+02 -.523E+02 0.367E+02 -.503E+02 0.385E+01 -.282E+01 0.333E+01 0.669E-05 0.452E-04 0.274E-03
-.180E+01 0.146E+02 -.592E+02 0.135E+01 -.144E+02 0.649E+02 0.448E+00 -.221E+00 -.569E+01 0.450E-04 0.107E-03 0.413E-04
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.320E+01 0.141E-03 0.417E-04 -.660E-04
-.402E+02 -.250E+02 -.961E+01 0.449E+02 0.286E+02 0.970E+01 -.473E+01 -.359E+01 -.920E-01 0.424E-04 0.604E-04 -.535E-04
0.556E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.487E+01 0.336E+01 0.958E-01 0.709E-04 0.187E-03 -.168E-03
0.413E+02 0.309E+02 0.387E+02 -.446E+02 -.354E+02 -.411E+02 0.324E+01 0.444E+01 0.244E+01 -.787E-04 0.798E-04 -.234E-03
0.478E+02 0.295E+02 0.112E+02 -.537E+02 -.296E+02 -.120E+02 0.588E+01 0.361E-01 0.821E+00 -.148E-03 -.377E-03 -.240E-03
-.456E+02 -.330E+02 -.478E+02 0.485E+02 0.372E+02 0.506E+02 -.281E+01 -.426E+01 -.280E+01 0.300E-03 0.964E-05 0.394E-04
-.680E+02 -.680E+01 -.523E+02 0.737E+02 0.613E+01 0.539E+02 -.575E+01 0.662E+00 -.155E+01 0.837E-04 -.495E-03 -.237E-03
0.633E+01 -.261E+02 -.577E+02 -.803E+01 0.278E+02 0.629E+02 0.171E+01 -.164E+01 -.519E+01 0.137E-03 -.182E-03 0.116E-03
0.732E+02 0.115E+02 -.173E+00 -.790E+02 -.123E+02 0.131E+01 0.573E+01 0.799E+00 -.114E+01 0.116E-03 -.351E-03 0.201E-03
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.295E+02 -.705E+02 -.152E+01 -.248E+01 0.515E+01 -.172E-03 -.387E-03 -.977E-04
-.411E+02 -.186E+02 0.138E+02 0.469E+02 0.197E+02 -.148E+02 -.577E+01 -.111E+01 0.985E+00 -.167E-03 -.335E-03 -.162E-03
-.405E+02 0.217E+02 0.636E+02 0.428E+02 -.231E+02 -.688E+02 -.230E+01 0.135E+01 0.526E+01 -.242E-04 -.780E-04 -.119E-03
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.337E-04 0.711E-04 0.634E-04
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.548E+02 -.580E+02 0.491E-01 0.504E+01 0.299E+01 -.106E-03 -.865E-04 -.120E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.659E+02 0.353E+01 0.622E+00 0.462E+01 -.294E-03 0.146E-03 0.285E-04
0.211E-01 -.462E+02 -.372E+02 -.135E+00 0.513E+02 0.401E+02 0.120E+00 -.506E+01 -.295E+01 0.277E-03 0.843E-04 0.757E-04
-.276E+02 -.339E+02 -.468E+02 0.309E+02 0.343E+02 0.516E+02 -.334E+01 -.464E+00 -.477E+01 0.119E-03 0.936E-04 0.313E-04
0.377E+02 -.162E+02 -.447E+02 -.398E+02 0.176E+02 0.501E+02 0.207E+01 -.136E+01 -.535E+01 -.147E-03 0.370E-03 -.122E-03
0.438E+02 -.295E+02 -.180E+02 -.486E+02 0.325E+02 0.184E+02 0.483E+01 -.310E+01 -.427E+00 -.982E-05 0.182E-03 -.107E-03
-.142E+02 0.261E+02 0.248E+02 0.164E+02 -.277E+02 -.298E+02 -.221E+01 0.151E+01 0.507E+01 -.157E-03 -.315E-04 -.298E-03
-.398E+02 0.357E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.463E+00 0.218E-03 0.124E-03 -.258E-03
0.561E+02 0.242E+01 0.319E+02 -.617E+02 -.428E+01 -.363E+02 0.558E+01 0.185E+01 0.433E+01 -.586E-04 -.157E-03 0.836E-04
0.933E+01 -.179E+02 0.175E+02 -.122E+02 0.197E+02 -.224E+02 0.291E+01 -.181E+01 0.486E+01 -.307E-03 -.591E-04 -.549E-05
-----------------------------------------------------------------------------------------------
0.803E+01 0.479E+01 0.607E+02 -.620E-12 0.171E-12 -.133E-11 -.806E+01 -.485E+01 -.607E+02 0.658E-02 0.148E-01 -.188E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60639 6.02028 11.88713 -0.001846 -0.039273 0.014082
0.29937 6.71962 12.48795 0.000773 0.020910 -0.012646
0.38443 7.99490 11.91040 0.000668 -0.006880 0.005382
12.77587 8.10970 10.87791 0.010904 -0.004833 0.007609
1.30619 8.93871 12.34781 -0.007685 -0.003780 -0.006313
2.11892 8.52393 13.39576 0.006829 -0.027862 0.016721
2.04677 7.20669 0.48565 -0.010324 0.001969 -0.005655
1.14082 6.25309 0.03667 0.008499 0.001333 0.012724
2.89643 7.17773 1.70418 0.005748 0.015266 0.002230
3.01225 9.32051 0.76642 0.008656 0.030863 0.001784
3.65674 9.07658 3.13453 0.005977 0.012728 -0.000233
4.59233 10.10003 3.27468 -0.004579 0.006047 0.017331
4.67778 10.81474 4.47133 0.004742 0.002961 -0.005154
3.82202 10.48769 5.52146 0.011902 -0.000161 -0.030302
2.89301 9.44711 5.38939 -0.005903 0.002873 0.003787
2.81093 8.74289 4.20141 -0.012329 0.004724 0.016291
4.46708 12.29333 7.04272 0.015542 0.011170 -0.001246
5.85569 12.39635 7.07829 0.004974 0.014580 0.007835
6.43675 0.05345 7.62471 0.006055 -0.006002 -0.000915
5.62702 1.06062 8.15369 -0.003351 0.000723 0.000240
4.23406 0.96362 8.07515 -0.000564 0.002484 0.000517
3.66050 13.31405 7.53406 -0.008262 0.012078 0.008066
7.18243 2.08730 9.85229 -0.003251 -0.021580 0.000441
7.30115 3.45731 10.42369 -0.014548 0.006270 -0.009987
6.34019 4.27090 9.81515 0.004158 -0.018130 -0.000669
5.65328 3.47249 8.77603 0.005666 0.007226 0.004083
6.13455 5.60114 10.17037 -0.002650 -0.015012 -0.013945
7.00854 6.08457 11.13570 0.017975 -0.018370 0.003978
7.98934 5.27819 11.71962 -0.009251 0.007916 -0.009033
8.16004 3.93438 11.40792 0.002430 -0.009686 0.000868
8.84234 6.13126 12.57394 0.010330 -0.001832 0.016306
7.20055 7.47681 11.62271 -0.009931 0.012343 -0.001054
9.26168 8.59009 12.57276 0.004601 0.017485 -0.009868
10.26389 8.49881 0.07726 0.006693 0.005723 0.001295
11.25351 9.47280 0.11060 -0.005892 -0.002316 -0.003550
11.22517 10.56356 12.67560 -0.013944 -0.023373 -0.001928
10.19102 10.66575 11.74526 0.001395 0.000153 -0.006105
9.21151 9.67933 11.68740 0.011163 -0.005324 0.007092
12.58070 11.97186 0.45790 0.007807 0.010316 0.015024
0.44965 12.10532 0.83343 0.003419 -0.001955 0.008616
0.76883 12.50643 2.13700 -0.008172 -0.000323 0.002210
13.20938 12.80859 3.02956 -0.000109 -0.002217 0.015409
11.87540 12.78187 2.59934 -0.001794 -0.001903 -0.012898
11.55637 12.35036 1.32783 -0.004855 -0.002934 0.005202
12.55676 12.33508 5.32715 -0.022077 -0.022669 -0.009562
12.61014 13.05177 6.60679 0.016121 0.016992 -0.017523
0.19337 0.50097 6.50597 0.008309 0.006900 -0.008556
0.67665 0.54955 5.07987 -0.001688 -0.005595 -0.000079
0.61377 1.19292 7.63969 0.006126 -0.003010 -0.020300
13.31677 0.99034 8.79073 -0.001890 -0.012106 0.010006
12.15238 0.22713 8.76724 -0.013409 -0.008284 -0.009051
11.78693 12.91355 7.71258 -0.005538 -0.001243 0.016244
11.45603 0.33520 10.06221 0.011875 -0.000176 -0.000020
0.04847 1.51394 10.20704 0.000952 0.019977 -0.002885
11.92251 1.50140 12.22182 0.003627 -0.001233 -0.008484
10.57279 1.51691 12.62061 -0.000490 -0.000645 0.003354
10.20791 1.93229 0.41850 0.002340 -0.005809 -0.012189
11.17911 2.39912 1.30556 -0.006687 0.003956 0.009359
12.52442 2.36368 0.93053 0.003725 -0.004513 -0.005694
12.89712 1.92367 13.14589 -0.005927 -0.001562 0.009105
9.78509 3.39407 3.06976 -0.009958 0.008013 -0.000147
8.83363 4.03817 2.27151 -0.014977 0.006838 0.007040
7.76907 4.72289 2.86585 0.011212 -0.010613 0.000945
7.64311 4.76827 4.25295 -0.003964 -0.000095 0.003410
8.58959 4.10608 5.04836 0.005451 -0.004015 -0.007272
9.64862 3.41955 4.46638 -0.002108 0.003455 -0.004507
5.40810 5.39537 5.42311 -0.004119 0.018273 0.006731
5.13373 6.53599 6.37280 0.011163 -0.012310 -0.016502
6.24465 7.38790 6.36391 -0.001600 0.006252 0.000581
7.18811 6.89925 5.33496 -0.018572 -0.012628 -0.003527
6.39197 8.46829 7.23092 0.008427 0.003073 -0.001262
5.32247 8.67816 8.08961 -0.018188 0.007551 0.013806
4.16681 7.89525 8.04917 -0.002848 0.002943 0.004115
4.04051 6.79128 7.20196 -0.007647 0.014619 0.006939
3.16518 8.52115 8.96074 0.021976 0.002887 -0.006790
5.12562 9.77788 9.06544 -0.012674 -0.016346 -0.011705
3.06386 10.81107 10.03803 -0.001790 -0.019950 -0.011222
1.69942 10.96626 9.76836 0.010330 0.001382 0.000649
1.03060 12.13398 10.12462 -0.012194 0.014977 0.005067
1.73473 13.21260 10.66825 -0.008502 -0.013447 -0.008319
3.06523 13.01468 11.05291 -0.006547 0.003042 0.001228
3.72291 11.81806 10.76483 -0.009532 0.016737 0.006552
1.49407 3.66801 10.06380 0.000874 -0.015556 0.007345
0.09530 3.08798 10.21702 0.023500 -0.001288 -0.003856
12.57020 3.61350 9.23142 -0.017905 -0.005005 0.000609
12.96740 4.32290 8.15034 0.004265 -0.005268 0.009478
0.90509 4.54955 7.87160 -0.003833 -0.002249 -0.016192
1.86178 4.20792 8.76435 -0.004367 -0.003173 -0.001201
11.08017 5.88420 7.94670 0.009283 0.016213 -0.036360
10.87348 7.01127 7.03254 -0.023538 0.015457 0.022905
11.51575 6.72697 5.81885 0.008254 -0.008442 -0.011939
12.30079 5.48143 6.00256 0.002644 -0.003754 -0.014279
11.39132 7.55344 4.70515 -0.008416 0.009563 -0.011255
10.63546 8.70041 4.92343 0.010781 -0.011326 -0.016172
10.11577 9.03155 6.17663 -0.011223 0.010444 -0.002756
10.19181 8.19442 7.27679 0.013078 -0.021859 0.007030
9.33882 10.27842 6.05429 -0.024853 0.026701 0.030454
10.10050 9.68404 3.94606 -0.003755 0.002325 -0.001916
8.61727 11.71008 4.17412 0.008614 -0.001377 0.021068
7.82096 11.59593 3.03090 0.003193 -0.010197 0.003487
7.02510 12.66635 2.62395 -0.008070 -0.003275 -0.011299
7.03053 0.38070 3.33995 -0.003457 0.020742 -0.002032
7.87114 0.50768 4.45123 -0.003158 0.006139 0.000706
8.66615 12.91830 4.88124 -0.002748 0.004984 0.000998
5.58121 1.73700 1.94649 0.000060 -0.001765 0.011578
4.39284 2.46480 2.05256 0.005047 0.002672 -0.005239
3.74979 2.87360 0.88699 0.007268 -0.001506 0.008290
4.27379 2.58355 13.10236 -0.011162 0.003686 -0.001248
5.45830 1.85163 13.02118 -0.010317 0.005787 -0.009930
6.13203 1.41843 0.70335 0.005086 -0.000724 0.002739
12.06539 6.91300 10.97156 -0.006160 -0.013844 0.003252
3.39328 8.49755 1.86172 0.004089 0.004918 0.003008
6.18675 2.17210 8.84291 0.003666 0.005073 0.009228
8.40331 7.46847 12.37445 0.024370 0.015026 0.009396
13.38831 13.02887 4.42876 0.005622 0.001010 0.009982
12.28176 1.07730 10.90682 0.008609 0.003501 0.011236
6.72031 5.64706 4.91450 -0.000463 -0.010644 -0.009129
3.76722 9.68776 9.49927 0.016425 -0.003554 -0.004949
12.04469 5.04850 7.34788 0.023466 -0.015986 -0.023885
9.31319 10.59363 4.69221 -0.000270 -0.011911 0.016554
3.78376 11.12098 6.73886 -0.005579 -0.004180 0.010568
12.18484 4.89651 12.13041 0.001011 0.014484 -0.008816
12.53169 9.01467 10.09223 0.004887 -0.000135 0.007536
3.09963 6.24891 2.47069 -0.010158 -0.012681 0.009742
3.31935 10.49361 0.62377 0.004666 0.001369 0.007004
12.25459 11.50854 12.67333 0.000872 -0.005678 -0.007501
7.76461 1.07252 10.19424 -0.008507 0.005737 0.004680
4.79611 3.84885 7.98826 0.000462 -0.004859 -0.002139
9.76108 5.76942 13.29177 -0.005278 0.014121 -0.011491
6.48555 8.44585 11.41556 0.010571 0.003376 -0.006001
10.93074 2.77693 2.61845 0.002292 0.001575 -0.006950
11.94589 11.30131 5.08933 0.008222 0.011340 -0.000390
1.50782 1.28213 4.57545 -0.002794 -0.003122 0.011686
10.34500 13.34692 10.34614 -0.007099 -0.003079 -0.014906
2.25520 3.74456 11.03472 0.011608 0.001231 -0.005008
1.23369 1.03027 10.84333 0.010875 -0.019246 0.007003
4.70566 4.44990 5.13289 -0.000856 -0.017873 -0.014377
8.18269 7.45869 4.89448 0.008303 0.003815 0.002243
2.02657 8.12173 9.17452 -0.014367 -0.013132 -0.002717
5.93968 10.61562 9.40638 -0.000607 0.014107 0.004540
6.20174 1.45192 3.14962 -0.002213 0.010049 -0.006323
10.53221 5.67777 9.02783 -0.012546 0.006932 0.019900
13.05062 4.92009 5.22290 -0.009807 -0.004984 0.014311
8.78108 10.89346 6.96068 0.013143 -0.011565 -0.021786
10.23661 9.70411 2.73739 0.011203 -0.012280 0.015773
1.34577 9.94581 11.94015 0.006259 0.017374 -0.000758
1.04804 5.26621 0.49009 -0.005892 -0.008809 0.006213
5.23046 10.36865 2.43563 -0.002344 -0.005142 -0.006223
5.38961 11.63282 4.56428 0.001243 0.003605 0.003310
2.21411 9.22854 6.21430 0.003581 0.015224 0.003349
2.06964 7.95153 4.08969 0.003247 0.009799 -0.002559
6.50176 11.59237 6.73198 -0.007424 0.007459 -0.002322
7.52110 0.10747 7.71345 -0.017610 0.005492 0.007709
3.60671 1.74314 8.50201 0.015308 -0.004991 0.002294
2.58242 13.17183 7.52888 0.015995 0.001148 -0.006809
5.37123 6.21909 9.70093 -0.002637 0.007998 -0.007815
8.93834 3.32623 11.86875 0.001724 0.000078 0.004362
10.28665 7.68953 0.79867 -0.004406 -0.010347 0.001633
12.02771 9.42691 0.87454 0.003961 -0.001308 0.011867
10.14713 11.51431 11.06574 0.004999 0.005562 -0.004291
8.41109 9.76987 10.95426 -0.000661 -0.005371 -0.012859
1.24826 11.84654 0.13820 -0.003302 -0.004136 -0.000962
1.81186 12.54149 2.45325 -0.001459 -0.000499 0.006320
11.07670 13.07666 3.27954 0.007509 0.000225 0.003474
10.51666 12.28111 1.01104 0.004159 -0.000621 0.001016
1.47877 1.85384 7.60461 -0.002531 -0.002462 0.012330
10.92515 12.24451 7.74644 -0.003933 0.003276 -0.003271
9.80519 1.14272 11.94566 0.000789 -0.003060 -0.003823
9.15982 1.89315 0.71334 -0.005073 0.003414 0.002739
13.28511 2.68292 1.64501 -0.009786 -0.000546 0.002908
0.48494 1.88563 12.89240 -0.003563 -0.006488 -0.001780
8.95985 4.07324 1.19308 -0.002721 -0.000986 -0.011456
7.05158 5.25548 2.24040 -0.012666 0.010010 0.000749
8.50349 4.15213 6.13624 -0.004157 0.006481 0.006600
10.39803 2.91605 5.07900 0.004139 -0.001025 -0.004934
7.26727 9.11787 7.23929 -0.009536 -0.002303 0.002520
3.14324 6.17650 7.18521 0.003580 -0.004813 -0.008842
1.12321 10.16632 9.31082 0.001243 -0.002258 -0.005389
13.43123 12.15704 9.96608 0.012019 0.001643 0.000232
3.59373 0.34532 11.53696 0.001874 -0.009130 -0.004516
4.76264 11.69969 11.05796 -0.004433 -0.011860 -0.010101
13.23549 3.38284 11.22785 0.000313 0.013072 0.007680
11.51359 3.44720 9.43611 -0.001076 -0.003657 0.001516
1.17637 5.02732 6.92966 0.000447 -0.006053 0.000151
2.91387 4.42437 8.58568 0.008213 -0.000548 -0.006019
11.82078 7.30486 3.73392 0.001389 -0.007211 0.010063
9.74123 8.43800 8.23947 0.002328 0.002426 -0.006707
7.79991 10.65640 2.47841 -0.005386 0.017243 0.004968
6.36756 12.55260 1.76295 0.007473 0.003270 0.015048
7.85494 1.44447 5.00502 0.006154 -0.008833 -0.003178
9.29874 13.00771 5.76260 -0.010634 0.009959 -0.013308
4.00807 2.71322 3.04280 -0.004919 0.008830 -0.004705
2.83092 3.45727 0.96366 0.004814 -0.002250 -0.000117
5.87553 1.57324 12.05299 -0.006844 -0.001616 0.007636
7.06923 0.86881 0.62741 -0.001625 0.002295 -0.005486
11.28300 6.65923 10.36037 -0.006467 -0.009075 -0.005501
3.75325 2.90631 12.20283 -0.000851 -0.003363 0.001605
-----------------------------------------------------------------------------------
total drift: -0.026591 -0.045737 0.039565
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4912753240 eV
energy without entropy= -1428.5400927581 energy(sigma->0) = -1428.50754780
d Force = 0.1930725E-04[-0.223E-04, 0.609E-04] d Energy = 0.4752670E-05 0.146E-04
d Force = 0.2519000E+00[ 0.252E+00, 0.252E+00] d Ewald = 0.2518997E+00 0.231E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3346795E-03 (-0.8925348E-02)
number of electron 692.0000040 magnetization
augmentation part 29.5076407 magnetization
free energy = -0.142849161292E+04 energy without entropy= -0.142854033658E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1552943E-03 (-0.1964809E-03)
number of electron 692.0000040 magnetization
augmentation part 29.5076054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8902
0.8902
free energy = -0.142849176821E+04 energy without entropy= -0.142854054697E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1159321E-04 (-0.5215996E-05)
number of electron 692.0000040 magnetization
augmentation part 29.5075984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
0.9497 1.8242
free energy = -0.142849175662E+04 energy without entropy= -0.142854046709E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1230350E-05 (-0.2846112E-05)
number of electron 692.0000040 magnetization
augmentation part 29.5075984 magnetization
free energy = -0.142849175539E+04 energy without entropy= -0.142854049505E+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 -57.1265 2 -55.2128 3 -55.2313 4 -57.1498 5 -55.0723
6 -55.2783 7 -55.2967 8 -55.1812 9 -57.2211 10 -57.2389
11 -55.3380 12 -54.4197 13 -54.3001 14 -55.8549 15 -54.3565
16 -54.4707 17 -55.6703 18 -54.2462 19 -54.3460 20 -55.3940
21 -54.3974 22 -54.2339 23 -57.4073 24 -55.5176 25 -55.5154
26 -57.4534 27 -55.4175 28 -55.5236 29 -55.4870 30 -55.3347
31 -57.3824 32 -57.4337 33 -55.3048 34 -54.1086 35 -54.0580
36 -55.4160 37 -53.8646 38 -54.1277 39 -55.5615 40 -54.1275
41 -54.2965 42 -55.2467 43 -54.2555 44 -54.1130 45 -57.2948
46 -55.3209 47 -55.4021 48 -57.2894 49 -55.2704 50 -55.4753
51 -55.2430 52 -55.1889 53 -56.9296 54 -57.4841 55 -55.3649
56 -54.1942 57 -54.2823 58 -55.6917 59 -54.1689 60 -54.2642
61 -55.9714 62 -54.3729 63 -54.5515 64 -55.3983 65 -54.6563
66 -54.5000 67 -57.2065 68 -55.3806 69 -55.3795 70 -57.2691
71 -55.2196 72 -55.3236 73 -55.3702 74 -55.3020 75 -57.3110
76 -57.1601 77 -55.2997 78 -54.1589 79 -54.2128 80 -55.7400
81 -54.1276 82 -54.1797 83 -56.4338 84 -55.0056 85 -55.0016
86 -56.0178 87 -55.1676 88 -54.6046 89 -57.8532 90 -55.5845
91 -55.5890 92 -57.6979 93 -55.3966 94 -55.4250 95 -55.4061
96 -55.3871 97 -57.3316 98 -57.2767 99 -55.4339 100 -54.5328
101 -54.4219 102 -55.8517 103 -54.3048 104 -54.5094 105 -55.4534
106 -53.7831 107 -53.8447 108 -53.6426 109 -53.9736 110 -54.0397
111 -70.2544 112 -70.5978 113 -70.8914 114 -70.8521 115 -70.6746
116 -70.5493 117 -70.5819 118 -70.6797 119 -71.1682 120 -70.7841
121 -77.2477 122 -75.8186 123 -75.7948 124 -75.9215 125 -75.9755
126 -76.8458 127 -76.0788 128 -76.1745 129 -76.1245 130 -76.1372
131 -77.2870 132 -76.0740 133 -75.9245 134 -75.5127 135 -75.7411
136 -77.1813 137 -75.8366 138 -76.0035 139 -75.9968 140 -75.8677
141 -77.1241 142 -76.6795 143 -76.4232 144 -76.0477 145 -75.9696
146 -37.9350 147 -38.0884 148 -37.6036 149 -37.6127 150 -37.7327
151 -37.7434 152 -37.4600 153 -37.4876 154 -37.7291 155 -37.6292
156 -38.3905 157 -38.1952 158 -37.2671 159 -37.3956 160 -36.9393
161 -37.2615 162 -37.3151 163 -37.4063 164 -37.5602 165 -37.4201
166 -38.2675 167 -38.1000 168 -37.2308 169 -37.7054 170 -37.3957
171 -37.4217 172 -37.6071 173 -37.7095 174 -38.0163 175 -37.8495
176 -38.1558 177 -38.2489 178 -37.2552 179 -37.6591 180 -37.3591
181 -37.1880 182 -37.8538 183 -38.0903 184 -38.1705 185 -37.7301
186 -38.3147 187 -38.3507 188 -37.6910 189 -37.7356 190 -37.5871
191 -37.8017 192 -36.8771 193 -37.0354 194 -37.3298 195 -37.5707
196 -39.8394 197 -36.8015
E-fermi : -0.3766 XC(G=0): -7.3709 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9721 2.00000
2 -22.6570 2.00000
3 -22.6334 2.00000
4 -22.6044 2.00000
5 -22.5919 2.00000
6 -22.5545 2.00000
7 -22.5532 2.00000
8 -22.5184 2.00000
9 -22.4424 2.00000
10 -22.4215 2.00000
11 -22.3782 2.00000
12 -22.3731 2.00000
13 -22.3312 2.00000
14 -22.2593 2.00000
15 -22.2014 2.00000
16 -22.0838 2.00000
17 -22.0654 2.00000
18 -21.9583 2.00000
19 -21.9104 2.00000
20 -21.8697 2.00000
21 -21.8628 2.00000
22 -21.8428 2.00000
23 -21.7784 2.00000
24 -21.7167 2.00000
25 -21.4770 2.00000
26 -20.2641 2.00000
27 -19.9233 2.00000
28 -19.8637 2.00000
29 -19.8617 2.00000
30 -19.7477 2.00000
31 -19.7093 2.00000
32 -19.7070 2.00000
33 -19.6719 2.00000
34 -19.6290 2.00000
35 -19.3619 2.00000
36 -18.1496 2.00000
37 -18.0775 2.00000
38 -17.9473 2.00000
39 -17.9106 2.00000
40 -17.7263 2.00000
41 -17.2674 2.00000
42 -17.1098 2.00000
43 -17.0908 2.00000
44 -16.9579 2.00000
45 -16.8801 2.00000
46 -16.8213 2.00000
47 -16.7446 2.00000
48 -16.6665 2.00000
49 -16.5671 2.00000
50 -16.3896 2.00000
51 -16.0035 2.00000
52 -15.9313 2.00000
53 -15.8380 2.00000
54 -15.7307 2.00000
55 -15.5990 2.00000
56 -15.3401 2.00000
57 -15.2601 2.00000
58 -15.2276 2.00000
59 -15.0477 2.00000
60 -14.9815 2.00000
61 -14.9647 2.00000
62 -14.7624 2.00000
63 -14.7324 2.00000
64 -14.7007 2.00000
65 -14.4000 2.00000
66 -14.3241 2.00000
67 -14.2677 2.00000
68 -14.1950 2.00000
69 -14.1762 2.00000
70 -14.1518 2.00000
71 -14.0610 2.00000
72 -14.0070 2.00000
73 -13.9635 2.00000
74 -13.9503 2.00000
75 -13.9027 2.00000
76 -13.8424 2.00000
77 -13.6931 2.00000
78 -13.6318 2.00000
79 -13.4712 2.00000
80 -13.3644 2.00000
81 -13.0205 2.00000
82 -12.8994 2.00000
83 -12.8698 2.00000
84 -12.7607 2.00000
85 -12.6391 2.00000
86 -12.5418 2.00000
87 -12.5260 2.00000
88 -12.4813 2.00000
89 -12.4253 2.00000
90 -12.2643 2.00000
91 -12.1535 2.00000
92 -11.9844 2.00000
93 -11.9400 2.00000
94 -11.7196 2.00000
95 -11.6782 2.00000
96 -11.5981 2.00000
97 -11.4447 2.00000
98 -11.4296 2.00000
99 -11.3036 2.00000
100 -11.1808 2.00000
101 -11.1448 2.00000
102 -11.0499 2.00000
103 -11.0221 2.00000
104 -10.9732 2.00000
105 -10.9504 2.00000
106 -10.8749 2.00000
107 -10.8121 2.00000
108 -10.6673 2.00000
109 -10.6243 2.00000
110 -10.5497 2.00000
111 -10.5282 2.00000
112 -10.5036 2.00000
113 -10.3987 2.00000
114 -10.3546 2.00000
115 -10.3132 2.00000
116 -10.2495 2.00000
117 -10.2449 2.00000
118 -10.1772 2.00000
119 -10.1632 2.00000
120 -10.0786 2.00000
121 -10.0365 2.00000
122 -9.9834 2.00000
123 -9.8987 2.00000
124 -9.7784 2.00000
125 -9.6902 2.00000
126 -9.5516 2.00000
127 -9.4506 2.00000
128 -9.3969 2.00000
129 -9.3084 2.00000
130 -9.1969 2.00000
131 -9.1540 2.00000
132 -9.0963 2.00000
133 -9.0768 2.00000
134 -9.0220 2.00000
135 -8.9271 2.00000
136 -8.8395 2.00000
137 -8.7939 2.00000
138 -8.7785 2.00000
139 -8.7638 2.00000
140 -8.6850 2.00000
141 -8.6733 2.00000
142 -8.4429 2.00000
143 -8.3795 2.00000
144 -8.3259 2.00000
145 -8.2615 2.00000
146 -8.1214 2.00000
147 -8.0835 2.00000
148 -8.0569 2.00000
149 -7.9942 2.00000
150 -7.8814 2.00000
151 -7.8415 2.00000
152 -7.8203 2.00000
153 -7.7729 2.00000
154 -7.7591 2.00000
155 -7.6879 2.00000
156 -7.6461 2.00000
157 -7.6009 2.00000
158 -7.5513 2.00000
159 -7.5072 2.00000
160 -7.4011 2.00000
161 -7.3691 2.00000
162 -7.3209 2.00000
163 -7.2780 2.00000
164 -7.1925 2.00000
165 -7.1736 2.00000
166 -7.1373 2.00000
167 -7.1171 2.00000
168 -7.0995 2.00000
169 -7.0947 2.00000
170 -7.0799 2.00000
171 -7.0298 2.00000
172 -7.0082 2.00000
173 -6.9970 2.00000
174 -6.9778 2.00000
175 -6.9407 2.00000
176 -6.9126 2.00000
177 -6.8865 2.00000
178 -6.8647 2.00000
179 -6.8296 2.00000
180 -6.7984 2.00000
181 -6.7882 2.00000
182 -6.7715 2.00000
183 -6.7228 2.00000
184 -6.7169 2.00000
185 -6.6667 2.00000
186 -6.6631 2.00000
187 -6.6372 2.00000
188 -6.6152 2.00000
189 -6.5665 2.00000
190 -6.5499 2.00000
191 -6.5002 2.00000
192 -6.4549 2.00000
193 -6.4345 2.00000
194 -6.4183 2.00000
195 -6.3748 2.00000
196 -6.3571 2.00000
197 -6.3524 2.00000
198 -6.3319 2.00000
199 -6.3128 2.00000
200 -6.2685 2.00000
201 -6.2481 2.00000
202 -6.2040 2.00000
203 -6.1710 2.00000
204 -6.1577 2.00000
205 -6.1235 2.00000
206 -6.1015 2.00000
207 -6.0837 2.00000
208 -6.0747 2.00000
209 -6.0260 2.00000
210 -6.0005 2.00000
211 -5.9810 2.00000
212 -5.9714 2.00000
213 -5.9268 2.00000
214 -5.9191 2.00000
215 -5.8910 2.00000
216 -5.8838 2.00000
217 -5.8689 2.00000
218 -5.8447 2.00000
219 -5.8256 2.00000
220 -5.8020 2.00000
221 -5.7754 2.00000
222 -5.7468 2.00000
223 -5.7301 2.00000
224 -5.6871 2.00000
225 -5.6683 2.00000
226 -5.6575 2.00000
227 -5.6138 2.00000
228 -5.5932 2.00000
229 -5.5513 2.00000
230 -5.5280 2.00000
231 -5.5069 2.00000
232 -5.4952 2.00000
233 -5.4929 2.00000
234 -5.4373 2.00000
235 -5.4259 2.00000
236 -5.3772 2.00000
237 -5.3540 2.00000
238 -5.3325 2.00000
239 -5.3014 2.00000
240 -5.2823 2.00000
241 -5.2590 2.00000
242 -5.2299 2.00000
243 -5.2172 2.00000
244 -5.1848 2.00000
245 -5.1665 2.00000
246 -5.1538 2.00000
247 -5.0939 2.00000
248 -5.0790 2.00000
249 -5.0687 2.00000
250 -5.0535 2.00000
251 -5.0326 2.00000
252 -4.9861 2.00000
253 -4.9556 2.00000
254 -4.9409 2.00000
255 -4.9118 2.00000
256 -4.8936 2.00000
257 -4.8284 2.00000
258 -4.8181 2.00000
259 -4.7925 2.00000
260 -4.7589 2.00000
261 -4.7449 2.00000
262 -4.7109 2.00000
263 -4.6682 2.00000
264 -4.6161 2.00000
265 -4.6039 2.00000
266 -4.5369 2.00000
267 -4.4650 2.00000
268 -4.3732 2.00000
269 -4.3249 2.00000
270 -4.2911 2.00000
271 -4.2677 2.00000
272 -4.1250 2.00000
273 -4.1180 2.00000
274 -4.0877 2.00000
275 -4.0588 2.00000
276 -3.9690 2.00000
277 -3.9656 2.00000
278 -3.8445 2.00000
279 -3.7888 2.00000
280 -3.6860 2.00000
281 -3.5797 2.00000
282 -3.5380 2.00000
283 -3.4288 2.00000
284 -3.4183 2.00000
285 -3.4008 2.00000
286 -3.3875 2.00000
287 -3.2543 2.00000
288 -3.1119 2.00000
289 -3.0392 2.00000
290 -2.9645 2.00000
291 -2.9121 2.00000
292 -2.8822 2.00000
293 -2.8479 2.00000
294 -2.8461 2.00000
295 -2.8264 2.00000
296 -2.7893 2.00000
297 -2.7596 2.00000
298 -2.7296 2.00000
299 -2.7187 2.00000
300 -2.6573 2.00000
301 -2.6108 2.00000
302 -2.6041 2.00000
303 -2.5778 2.00000
304 -2.5372 2.00000
305 -2.4915 2.00000
306 -2.4705 2.00000
307 -2.4515 2.00000
308 -2.3686 2.00000
309 -2.3548 2.00000
310 -2.3476 2.00000
311 -2.3312 2.00000
312 -2.2981 2.00000
313 -2.2766 2.00000
314 -2.2671 2.00000
315 -2.2107 2.00000
316 -2.1957 2.00000
317 -2.1643 2.00000
318 -2.0536 2.00000
319 -1.9675 2.00000
320 -1.9165 2.00000
321 -1.8750 2.00000
322 -1.8384 2.00000
323 -1.8278 2.00000
324 -1.7932 2.00000
325 -1.7831 2.00000
326 -1.7692 2.00000
327 -1.7525 2.00000
328 -1.7205 2.00000
329 -1.6628 2.00000
330 -1.6230 2.00000
331 -1.6169 2.00000
332 -1.5381 2.00000
333 -1.5264 2.00000
334 -1.4829 2.00000
335 -1.4776 2.00000
336 -1.4468 2.00000
337 -1.4292 2.00000
338 -1.3903 2.00000
339 -1.3731 2.00000
340 -1.2948 2.00000
341 -1.1865 2.00000
342 -0.8766 2.00232
343 -0.7020 2.04367
344 -0.6297 2.07043
345 -0.5342 1.97368
346 -0.5138 1.90991
347 0.5091 -0.00000
348 0.6132 -0.00000
349 0.8120 -0.00000
350 0.8708 -0.00000
351 1.0488 -0.00000
352 1.1759 -0.00000
353 1.6278 -0.00000
354 1.6449 -0.00000
355 1.7951 -0.00000
356 1.8185 -0.00000
357 1.8687 -0.00000
358 1.9366 -0.00000
359 1.9536 -0.00000
360 2.1395 -0.00000
361 2.2019 -0.00000
362 2.7059 -0.00000
363 2.9418 -0.00000
364 3.0369 -0.00000
365 3.0495 -0.00000
366 3.1007 -0.00000
367 3.1918 -0.00000
368 3.2148 -0.00000
369 3.2487 -0.00000
370 3.3306 -0.00000
371 3.3450 -0.00000
372 3.3809 -0.00000
373 3.4091 -0.00000
374 3.4997 -0.00000
375 3.5705 -0.00000
376 3.5739 -0.00000
377 3.6147 -0.00000
378 3.6321 -0.00000
379 3.7144 -0.00000
380 3.8024 -0.00000
381 3.8393 -0.00000
382 4.0138 -0.00000
383 4.0989 -0.00000
384 4.2004 -0.00000
385 4.4274 -0.00000
386 4.5923 -0.00000
387 4.6250 -0.00000
388 4.6578 -0.00000
389 4.6788 -0.00000
390 4.6959 -0.00000
391 4.7501 -0.00000
392 4.7834 -0.00000
393 4.8239 -0.00000
394 4.8478 -0.00000
395 4.8951 -0.00000
396 4.9653 0.00000
397 4.9836 0.00000
398 5.0125 0.00000
399 5.0330 0.00000
400 5.0580 0.00000
401 5.0739 0.00000
402 5.1224 0.00000
403 5.1309 0.00000
404 5.1632 0.00000
405 5.2479 0.00000
406 5.2757 0.00000
407 5.4032 0.00000
408 5.4506 0.00000
409 5.4989 0.00000
410 5.5628 0.00000
411 5.6372 0.00000
412 5.6999 0.00000
413 5.7384 0.00000
414 5.8313 0.00000
415 5.9066 0.00000
416 5.9779 0.00000
417 6.0185 0.00000
418 6.1152 0.00000
419 6.1838 0.00000
420 6.2065 0.00000
421 6.2503 0.00000
422 6.3073 0.00000
423 6.3571 0.00000
424 6.3923 0.00000
425 6.4026 0.00000
426 6.4624 0.00000
427 6.5466 0.00000
428 6.5952 0.00000
429 6.6287 0.00000
430 6.7044 0.00000
431 6.7307 0.00000
432 6.7470 0.00000
433 6.7625 0.00000
434 6.8117 0.00000
435 6.8228 0.00000
436 6.8799 0.00000
437 6.9154 0.00000
438 6.9456 0.00000
439 6.9676 0.00000
440 7.0232 0.00000
441 7.0337 0.00000
442 7.0620 0.00000
443 7.1078 0.00000
444 7.1633 0.00000
445 7.1732 0.00000
446 7.2055 0.00000
447 7.2264 0.00000
448 7.2559 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.453 -0.029 -0.311 -0.106 -0.003 -0.069
-4.357 2.233 0.286 0.051 0.239 0.067 0.003 0.045
-0.453 0.286 1.887 -0.198 0.247 0.204 -0.039 0.035
-0.029 0.051 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.311 0.239 0.247 0.209 1.527 0.035 0.027 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3811.11821 73.14534 -2990.48851 -209.04617 2275.31972 1121.39426
Hartree 5998.49624 9646.49077 6507.13259 -326.76714 1156.54655 209.20348
E(xc) -2772.52862 -2774.42510 -2772.16667 0.97271 5.87206 4.88918
Local -10822.08601-18447.07465-12209.30715 562.14709 -3359.42008 -1250.96072
n-local -1259.97485 -1258.78134 -1257.88857 -8.05372 0.05801 -5.22381
augment 137.06223 139.38058 140.81065 -0.36024 2.29633 0.25384
Kinetic 11610.03859 11705.07539 11661.97655 -17.44819 -83.18346 -74.99431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8115402 -15.8899186 -19.6320318 1.4443355 -2.5108806 4.5619269
in kB -12.9854574 -10.4150338 -12.8677988 0.9466885 -1.6457546 2.9901111
external PRESSURE = -12.0894300 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.487E+02 -.135E+02 -.764E+02 0.523E+02 0.147E+02 0.787E+02 -.354E+01 -.115E+01 -.227E+01 -.116E-02 -.296E-02 0.214E-02
-.558E+02 0.704E+02 -.961E+02 0.563E+02 -.711E+02 0.967E+02 -.516E+00 0.658E+00 -.584E+00 -.164E-02 0.300E-03 0.407E-03
-.514E+02 -.251E+02 -.191E+02 0.520E+02 0.262E+02 0.189E+02 -.600E+00 -.105E+01 0.210E+00 -.173E-02 0.712E-03 0.527E-03
-.289E+02 -.340E+01 -.399E+01 0.325E+02 0.425E+01 0.664E+01 -.355E+01 -.863E+00 -.264E+01 0.359E-03 0.873E-03 0.245E-02
-.541E+02 -.757E+02 -.517E+01 0.543E+02 0.791E+02 0.350E+01 -.164E+00 -.339E+01 0.167E+01 -.188E-02 0.128E-02 0.214E-03
-.592E+02 -.763E+01 0.202E+01 0.587E+02 0.810E+01 -.316E+01 0.534E+00 -.484E+00 0.114E+01 -.129E-02 0.125E-02 0.841E-03
-.398E+02 0.109E+03 -.435E+02 0.394E+02 -.111E+03 0.432E+02 0.446E+00 0.108E+01 0.277E+00 -.184E-02 0.982E-03 0.472E-03
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.126E+03 0.250E+00 0.293E+01 -.118E+01 -.216E-02 0.738E-03 -.271E-03
-.914E+01 0.696E+02 0.270E+02 0.662E+01 -.705E+02 -.305E+02 0.252E+01 0.818E+00 0.347E+01 -.155E-02 0.154E-02 0.760E-03
-.445E+02 0.230E+02 0.218E+02 0.416E+02 -.250E+02 -.246E+02 0.288E+01 0.195E+01 0.287E+01 -.480E-03 0.337E-02 0.746E-03
-.331E+02 0.229E+02 0.862E+01 0.344E+02 -.204E+02 -.308E+01 -.131E+01 -.252E+01 -.553E+01 -.148E-02 0.900E-03 0.195E-03
-.971E+02 -.434E+02 0.117E+03 0.987E+02 0.441E+02 -.118E+03 -.152E+01 -.677E+00 0.128E+01 -.223E-02 -.999E-03 0.360E-03
-.610E+02 -.899E+02 0.922E+02 0.629E+02 0.914E+02 -.928E+02 -.194E+01 -.144E+01 0.601E+00 -.252E-02 -.252E-02 -.259E-03
0.361E+02 -.373E+01 0.101E+03 -.362E+02 0.472E+00 -.108E+03 0.109E+00 0.326E+01 0.673E+01 -.113E-02 -.200E-02 -.319E-02
0.147E+03 0.602E+02 -.524E+01 -.148E+03 -.608E+02 0.630E+01 0.134E+01 0.609E+00 -.105E+01 -.110E-02 -.454E-03 -.118E-02
0.129E+03 0.995E+02 0.469E+01 -.130E+03 -.100E+03 -.467E+01 0.146E+01 0.901E+00 -.121E-01 -.709E-03 0.100E-02 -.550E-03
-.136E+02 -.722E+02 0.715E+02 0.172E+02 0.788E+02 -.697E+02 -.363E+01 -.654E+01 -.173E+01 -.684E-04 0.913E-03 0.111E-02
-.103E+03 0.942E+01 0.629E+02 0.105E+03 -.110E+02 -.631E+02 -.196E+01 0.162E+01 0.281E+00 0.210E-03 -.810E-03 0.159E-02
-.140E+03 -.171E+02 0.231E+02 0.142E+03 0.167E+02 -.234E+02 -.223E+01 0.413E+00 0.326E+00 -.686E-04 -.742E-03 0.138E-02
-.264E+02 -.240E+01 0.363E+02 0.239E+02 -.295E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 -.539E-03 -.557E-03 0.115E-02
0.620E+02 -.838E+02 0.127E+02 -.634E+02 0.846E+02 -.120E+02 0.143E+01 -.820E+00 -.727E+00 -.111E-02 -.434E-03 0.870E-03
0.913E+02 -.600E+02 0.643E+02 -.933E+02 0.601E+02 -.643E+02 0.199E+01 -.513E-01 0.620E-01 -.127E-02 0.251E-03 0.133E-02
-.338E+02 -.165E+02 -.253E+02 0.347E+02 0.200E+02 0.277E+02 -.923E+00 -.354E+01 -.232E+01 0.631E-03 -.590E-03 0.115E-03
-.428E+02 0.290E+02 -.463E+02 0.437E+02 -.290E+02 0.472E+02 -.962E+00 -.442E-01 -.918E+00 0.678E-03 0.222E-03 -.907E-03
0.348E+02 -.467E+02 -.107E+02 -.353E+02 0.478E+02 0.110E+02 0.469E+00 -.111E+01 -.337E+00 0.967E-03 -.110E-03 -.556E-03
-.295E+02 -.305E+02 -.226E+02 0.310E+02 0.334E+02 0.255E+02 -.156E+01 -.296E+01 -.297E+01 0.551E-03 0.627E-04 0.569E-03
0.106E+03 -.643E+02 -.283E+01 -.109E+03 0.661E+02 0.155E+01 0.232E+01 -.180E+01 0.127E+01 0.913E-03 0.562E-03 -.609E-03
0.984E+02 -.193E+02 -.290E+02 -.993E+02 0.193E+02 0.282E+02 0.895E+00 0.366E-03 0.759E+00 0.171E-02 0.104E-02 -.537E-03
0.292E+02 0.525E+02 -.659E+02 -.288E+02 -.538E+02 0.658E+02 -.389E+00 0.125E+01 0.125E+00 0.214E-02 0.111E-02 -.407E-03
-.469E+02 0.831E+02 -.775E+02 0.494E+02 -.852E+02 0.792E+02 -.248E+01 0.215E+01 -.169E+01 0.173E-02 0.820E-03 -.699E-03
0.827E+02 0.255E+02 -.412E+02 -.848E+02 -.285E+02 0.387E+02 0.203E+01 0.299E+01 0.249E+01 0.267E-02 0.684E-03 -.201E-03
0.645E+02 0.179E+02 -.501E+02 -.657E+02 -.216E+02 0.484E+02 0.126E+01 0.372E+01 0.175E+01 0.174E-02 0.970E-03 -.614E-03
0.789E+02 -.553E+02 -.595E+02 -.747E+02 0.608E+02 0.604E+02 -.416E+01 -.548E+01 -.883E+00 0.244E-02 0.135E-02 -.898E-03
0.269E+02 0.602E+02 -.142E+03 -.265E+02 -.615E+02 0.145E+03 -.400E+00 0.132E+01 -.249E+01 0.851E-03 0.177E-02 -.285E-02
-.397E+02 0.552E+02 -.126E+03 0.408E+02 -.557E+02 0.127E+03 -.106E+01 0.466E+00 -.147E+01 0.112E-02 0.293E-02 -.297E-02
0.708E+02 0.125E+02 -.349E+01 -.762E+02 -.172E+02 0.323E+01 0.539E+01 0.469E+01 0.250E+00 0.916E-03 -.298E-03 0.881E-03
0.116E+03 -.858E+02 0.766E+02 -.117E+03 0.884E+02 -.788E+02 0.626E+00 -.260E+01 0.215E+01 0.302E-02 -.124E-02 0.285E-02
0.134E+03 -.800E+02 0.650E+02 -.135E+03 0.810E+02 -.670E+02 0.106E+01 -.959E+00 0.206E+01 0.262E-02 -.132E-02 0.200E-02
-.421E+02 -.745E+01 -.550E+02 0.438E+02 0.968E+01 0.614E+02 -.169E+01 -.222E+01 -.640E+01 0.405E-03 -.259E-03 0.447E-03
-.163E+03 0.371E+01 0.260E+01 0.165E+03 -.435E+01 -.375E+01 -.203E+01 0.641E+00 0.116E+01 -.416E-02 -.109E-02 -.233E-03
-.189E+03 -.174E+02 -.243E+02 0.191E+03 0.170E+02 0.245E+02 -.218E+01 0.383E+00 -.121E+00 -.483E-02 -.139E-02 -.111E-03
-.771E+02 -.291E+02 0.196E+02 0.764E+02 0.281E+02 -.261E+02 0.690E+00 0.101E+01 0.651E+01 -.328E-03 -.101E-02 -.112E-02
0.798E+02 -.500E+02 -.396E+02 -.812E+02 0.505E+02 0.403E+02 0.141E+01 -.498E+00 -.659E+00 0.485E-02 -.674E-03 -.167E-02
0.129E+03 -.907E+01 -.147E+02 -.131E+03 0.932E+01 0.144E+02 0.212E+01 -.250E+00 0.307E+00 0.445E-02 -.749E-03 -.277E-02
-.297E+02 -.873E+01 -.350E+02 0.295E+02 0.107E+02 0.389E+02 0.245E+00 -.201E+01 -.387E+01 0.125E-02 -.332E-03 -.275E-02
0.485E+02 0.295E+02 0.845E+01 -.494E+02 -.298E+02 -.745E+01 0.839E+00 0.303E+00 -.998E+00 0.785E-03 -.937E-04 -.128E-02
-.513E+02 -.617E+02 0.586E+02 0.519E+02 0.626E+02 -.582E+02 -.611E+00 -.984E+00 -.476E+00 -.425E-03 -.279E-03 -.834E-03
-.397E+02 -.485E+02 0.123E+02 0.389E+02 0.493E+02 -.818E+01 0.762E+00 -.703E+00 -.409E+01 -.343E-02 -.261E-02 -.576E-03
-.102E+03 -.791E+02 0.990E+02 0.104E+03 0.810E+02 -.991E+02 -.243E+01 -.185E+01 0.116E+00 -.943E-03 -.241E-03 0.680E-03
-.194E+02 -.183E+02 0.921E+02 0.202E+02 0.182E+02 -.928E+02 -.781E+00 0.492E-01 0.614E+00 -.480E-03 -.153E-03 0.147E-02
0.114E+03 0.445E+02 0.797E+02 -.115E+03 -.452E+02 -.800E+02 0.890E+00 0.687E+00 0.309E+00 0.793E-03 0.646E-03 0.215E-02
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.851E+02 -.263E+02 0.258E+01 0.225E+01 -.270E+00 0.504E-03 -.177E-03 0.484E-03
0.739E+02 0.295E+02 0.631E+02 -.727E+02 -.306E+02 -.667E+02 -.121E+01 0.116E+01 0.360E+01 0.342E-02 0.161E-02 0.263E-02
-.182E+02 -.440E+02 0.127E+02 0.172E+02 0.474E+02 -.172E+02 0.101E+01 -.339E+01 0.451E+01 -.220E-02 -.126E-02 0.190E-02
0.374E+02 -.156E+02 -.693E+02 -.391E+02 0.174E+02 0.750E+02 0.170E+01 -.174E+01 -.572E+01 0.312E-03 -.117E-02 -.216E-03
0.160E+03 0.216E+02 0.441E+01 -.163E+03 -.224E+02 -.592E+01 0.244E+01 0.737E+00 0.152E+01 0.479E-02 -.476E-04 -.255E-03
0.156E+03 0.152E+02 -.283E+02 -.158E+03 -.158E+02 0.281E+02 0.153E+01 0.605E+00 0.236E+00 0.457E-02 0.226E-03 -.908E-03
-.155E+02 -.386E+02 -.260E+02 0.172E+02 0.368E+02 0.188E+02 -.175E+01 0.180E+01 0.728E+01 0.152E-02 -.483E-03 -.176E-02
-.151E+03 -.866E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.171E+01 -.715E+00 -.871E+00 -.186E-02 -.106E-02 -.907E-03
-.144E+03 -.391E+02 -.993E+02 0.147E+03 0.388E+02 0.997E+02 -.227E+01 0.271E+00 -.341E+00 -.248E-02 -.175E-02 -.162E-02
0.233E+01 -.262E+02 -.158E+02 -.833E+01 0.296E+02 0.182E+02 0.599E+01 -.347E+01 -.244E+01 0.208E-02 0.146E-02 -.758E-03
0.372E+02 -.376E+02 0.104E+03 -.376E+02 0.381E+02 -.106E+03 0.469E+00 -.536E+00 0.262E+01 0.332E-02 0.158E-02 0.121E-03
0.970E+02 -.626E+02 0.127E+03 -.979E+02 0.635E+02 -.128E+03 0.886E+00 -.929E+00 0.110E+01 0.303E-02 0.163E-02 0.429E-03
0.311E+02 0.401E+02 0.480E+02 -.274E+02 -.440E+02 -.511E+02 -.363E+01 0.387E+01 0.305E+01 0.198E-02 0.127E-02 0.316E-04
-.169E+02 0.500E+02 -.114E+03 0.168E+02 -.497E+02 0.115E+03 0.399E-01 -.207E+00 -.917E+00 0.165E-02 0.125E-02 -.585E-04
-.758E+02 0.534E+02 -.945E+02 0.768E+02 -.542E+02 0.956E+02 -.977E+00 0.788E+00 -.114E+01 0.219E-02 0.106E-02 -.762E-04
0.549E+02 -.147E+01 0.408E+02 -.566E+02 0.416E+01 -.379E+02 0.165E+01 -.269E+01 -.282E+01 -.880E-03 0.506E-03 0.216E-03
0.825E+02 0.510E+02 0.434E+02 -.836E+02 -.516E+02 -.430E+02 0.111E+01 0.559E+00 -.407E+00 -.572E-03 0.107E-02 0.327E-03
-.303E+02 -.225E+02 0.200E+02 0.305E+02 0.235E+02 -.193E+02 -.160E+00 -.949E+00 -.671E+00 -.421E-03 0.221E-03 0.234E-03
0.390E+02 -.949E+01 0.205E+02 -.415E+02 0.112E+02 -.174E+02 0.242E+01 -.176E+01 -.308E+01 -.766E-03 -.351E-03 0.637E-03
-.116E+03 -.444E+02 -.420E+01 0.119E+03 0.465E+02 0.413E+01 -.266E+01 -.212E+01 0.799E-01 -.150E-03 -.536E-04 0.385E-03
-.793E+02 0.187E+02 -.183E+02 0.804E+02 -.185E+02 0.180E+02 -.108E+01 -.256E+00 0.359E+00 -.763E-03 -.236E-03 0.212E-03
0.582E+02 0.919E+02 0.438E+00 -.588E+02 -.927E+02 -.118E+01 0.569E+00 0.760E+00 0.741E+00 -.470E-03 0.529E-03 -.102E-03
0.139E+03 0.961E+02 0.386E+02 -.141E+03 -.979E+02 -.388E+02 0.240E+01 0.178E+01 0.196E+00 -.386E-03 0.937E-03 -.120E-04
-.712E+01 0.751E+02 0.322E+01 0.958E+01 -.773E+02 -.592E+01 -.245E+01 0.225E+01 0.269E+01 -.224E-03 0.108E-02 -.498E-04
-.522E+02 0.447E+02 -.423E+02 0.534E+02 -.476E+02 0.394E+02 -.118E+01 0.289E+01 0.293E+01 -.142E-02 -.765E-03 0.339E-03
-.188E+02 0.912E+00 -.745E+02 0.158E+02 0.441E+01 0.766E+02 0.299E+01 -.533E+01 -.211E+01 -.110E-02 -.441E-03 -.102E-04
0.769E+02 0.651E+02 0.535E+02 -.787E+02 -.667E+02 -.549E+02 0.179E+01 0.163E+01 0.149E+01 -.645E-03 0.739E-03 0.851E-03
0.716E+02 0.622E+02 0.146E+02 -.737E+02 -.630E+02 -.149E+02 0.208E+01 0.811E+00 0.337E+00 -.890E-03 0.261E-03 0.965E-03
-.750E+02 0.335E+02 -.644E+02 0.783E+02 -.401E+02 0.630E+02 -.328E+01 0.658E+01 0.134E+01 -.219E-02 -.390E-03 0.165E-03
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.172E+01 -.117E+01 -.873E+00 -.203E-02 -.191E-03 -.184E-03
-.155E+03 -.237E+02 -.147E+03 0.157E+03 0.238E+02 0.148E+03 -.256E+01 -.848E-01 -.146E+01 -.113E-02 -.669E-03 0.110E-03
-.474E+02 -.547E+02 0.332E+02 0.444E+02 0.545E+02 -.371E+02 0.299E+01 0.136E+00 0.391E+01 -.724E-03 -.118E-02 0.548E-03
0.574E+00 -.712E+02 -.463E+02 0.961E-01 0.724E+02 0.484E+02 -.654E+00 -.122E+01 -.203E+01 -.124E-02 -.138E-02 0.884E-03
0.118E+03 0.126E+01 0.127E+02 -.120E+03 -.234E+01 -.119E+02 0.202E+01 0.108E+01 -.769E+00 -.113E-03 -.956E-03 0.607E-03
-.221E+02 0.848E+01 0.832E+02 0.258E+02 -.120E+02 -.796E+02 -.369E+01 0.348E+01 -.362E+01 -.290E-03 -.548E-03 -.786E-03
-.838E+02 -.707E+02 0.156E+03 0.854E+02 0.713E+02 -.158E+03 -.160E+01 -.611E+00 0.142E+01 -.669E-03 -.364E-03 -.440E-03
-.135E+03 -.558E+02 0.684E+02 0.138E+03 0.557E+02 -.685E+02 -.319E+01 0.169E+00 0.134E+00 -.729E-03 -.668E-03 -.360E-05
0.412E+02 -.240E+02 0.554E+02 -.417E+02 0.284E+02 -.579E+02 0.564E+00 -.441E+01 0.248E+01 0.117E-02 0.138E-03 -.160E-02
0.950E+01 -.263E+02 -.194E+02 -.102E+02 0.278E+02 0.194E+02 0.689E+00 -.151E+01 0.468E-01 0.378E-03 0.307E-03 0.414E-04
-.758E+02 0.729E+01 0.111E+03 0.759E+02 -.642E+01 -.112E+03 -.747E-01 -.877E+00 0.138E+01 0.660E-03 -.397E-03 -.486E-03
-.153E+02 -.254E+02 0.966E+02 0.130E+02 0.294E+02 -.982E+02 0.231E+01 -.401E+01 0.156E+01 0.664E-03 -.132E-02 -.960E-03
-.132E+03 0.543E+02 0.167E+03 0.133E+03 -.549E+02 -.169E+03 -.883E+00 0.608E+00 0.296E+01 0.107E-02 0.225E-05 -.728E-03
-.105E+03 0.534E+02 0.800E+02 0.106E+03 -.541E+02 -.807E+02 -.516E+00 0.734E+00 0.712E+00 0.158E-02 0.194E-03 -.556E-03
-.454E+02 -.282E+01 -.802E+02 0.456E+02 0.250E+01 0.811E+02 -.227E+00 0.316E+00 -.841E+00 0.770E-03 0.627E-03 0.786E-03
0.237E+02 -.376E+02 -.136E+03 -.253E+02 0.385E+02 0.138E+03 0.161E+01 -.881E+00 -.268E+01 0.291E-03 0.578E-03 0.809E-03
-.178E+02 0.206E+02 -.453E+02 0.201E+02 -.242E+02 0.464E+02 -.227E+01 0.361E+01 -.111E+01 0.104E-02 0.173E-03 0.247E-02
-.288E+02 0.711E+02 0.371E+02 0.313E+02 -.742E+02 -.348E+02 -.254E+01 0.305E+01 -.233E+01 0.250E-02 -.833E-03 0.141E-02
0.408E+02 -.338E+02 0.624E+02 -.439E+02 0.387E+02 -.647E+02 0.317E+01 -.492E+01 0.236E+01 0.328E-02 -.222E-02 0.156E-02
0.659E+02 0.830E+02 0.157E+03 -.666E+02 -.846E+02 -.158E+03 0.616E+00 0.165E+01 0.115E+01 0.844E-03 -.445E-02 -.303E-02
0.837E+02 0.475E+02 0.161E+03 -.847E+02 -.484E+02 -.162E+03 0.100E+01 0.842E+00 0.174E+01 0.105E-02 -.614E-02 -.334E-02
0.185E+02 0.140E+02 0.298E+02 -.141E+02 -.196E+02 -.284E+02 -.432E+01 0.552E+01 -.134E+01 0.394E-02 -.353E-02 0.176E-02
-.869E+01 -.111E+03 -.662E+02 0.899E+01 0.112E+03 0.675E+02 -.315E+00 -.192E+01 -.129E+01 0.494E-02 -.459E-04 0.528E-02
-.448E+02 -.963E+02 -.716E+02 0.458E+02 0.970E+02 0.730E+02 -.926E+00 -.693E+00 -.138E+01 0.394E-02 0.422E-03 0.411E-02
0.633E+02 -.458E+01 0.321E+02 -.674E+02 0.651E+01 -.386E+02 0.405E+01 -.192E+01 0.649E+01 -.156E-02 0.123E-02 -.265E-02
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.189E+01 -.100E+01 -.190E+01 -.674E-02 0.435E-02 0.552E-03
0.108E+03 -.739E+02 -.426E+02 -.109E+03 0.746E+02 0.422E+02 0.979E+00 -.692E+00 0.341E+00 -.554E-02 0.271E-02 0.304E-03
0.450E+02 -.431E+02 0.296E+02 -.463E+02 0.439E+02 -.314E+02 0.128E+01 -.844E+00 0.179E+01 -.265E-02 0.740E-03 -.307E-02
-.271E+02 0.450E+02 0.583E+02 0.268E+02 -.448E+02 -.594E+02 0.312E+00 -.210E+00 0.111E+01 0.211E-02 -.182E-02 -.563E-02
-.610E+02 0.709E+02 0.535E+02 0.621E+02 -.714E+02 -.547E+02 -.107E+01 0.464E+00 0.124E+01 0.328E-02 -.205E-02 -.693E-02
0.108E+03 0.548E+01 0.641E+02 -.113E+03 -.533E+01 -.656E+02 0.489E+01 -.164E+00 0.149E+01 -.582E-04 0.317E-03 0.222E-02
-.129E+03 0.350E+02 -.916E+01 0.138E+03 -.361E+02 0.815E+01 -.822E+01 0.115E+01 0.103E+01 -.141E-02 0.226E-02 0.105E-02
-.407E+02 0.393E+02 0.503E+02 0.424E+02 -.409E+02 -.534E+02 -.177E+01 0.164E+01 0.305E+01 0.127E-03 -.192E-03 0.858E-03
0.823E+02 -.722E+02 -.121E+03 -.834E+02 0.747E+02 0.125E+03 0.109E+01 -.246E+01 -.470E+01 0.341E-02 0.173E-02 -.985E-03
-.968E+02 -.143E+02 0.730E+02 0.100E+03 0.133E+02 -.754E+02 -.352E+01 0.103E+01 0.238E+01 -.963E-03 -.119E-02 -.334E-02
0.701E+02 0.228E+01 -.745E+02 -.684E+02 -.375E+01 0.765E+02 -.162E+01 0.147E+01 -.201E+01 0.205E-03 -.382E-03 0.261E-02
0.309E+02 0.627E+02 0.117E+03 -.326E+02 -.645E+02 -.121E+03 0.172E+01 0.173E+01 0.353E+01 0.862E-03 0.881E-03 0.184E-03
-.460E+00 0.213E+02 -.135E+03 0.876E+00 -.218E+02 0.140E+03 -.403E+00 0.486E+00 -.540E+01 -.128E-02 0.219E-03 0.273E-03
0.114E+02 0.896E+02 0.836E+02 -.145E+02 -.965E+02 -.859E+02 0.307E+01 0.691E+01 0.235E+01 0.106E-03 -.704E-03 -.119E-02
0.653E+02 -.279E+02 0.681E+02 -.664E+02 0.285E+02 -.698E+02 0.106E+01 -.630E+00 0.175E+01 0.426E-02 -.318E-02 0.238E-02
0.134E+03 0.862E+01 0.207E+02 -.159E+03 -.236E+02 0.927E+01 0.247E+02 0.150E+02 -.300E+02 -.238E-02 -.268E-02 -.137E-02
0.631E+02 0.173E+03 -.168E+03 -.826E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.185E-02 -.122E-02 0.487E-03
0.723E+02 -.186E+03 0.237E+03 -.827E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.350E+02 -.125E-02 0.971E-03 0.184E-02
-.272E+02 0.284E+03 -.140E+03 0.363E+02 -.328E+03 0.175E+03 -.913E+01 0.433E+02 -.346E+02 -.282E-02 0.178E-02 0.315E-03
-.169E+03 -.276E+03 0.216E+02 0.183E+03 0.329E+03 -.291E+02 -.139E+02 -.534E+02 0.749E+01 -.202E-02 0.870E-03 0.434E-03
-.641E+02 -.227E+02 0.104E+03 0.841E+02 0.351E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.157E-02 -.837E-03 0.351E-02
-.103E+03 0.247E+03 -.118E+03 0.130E+03 -.295E+03 0.134E+03 -.275E+02 0.473E+02 -.161E+02 0.319E-03 -.487E-03 -.624E-03
0.158E+03 -.623E+02 0.176E+03 -.196E+03 0.789E+02 -.213E+03 0.381E+02 -.166E+02 0.362E+02 -.913E-03 0.839E-03 0.317E-03
-.117E+03 0.814E+02 -.250E+03 0.159E+03 -.990E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.319E-02 0.888E-03 -.694E-03
0.180E+03 -.202E+03 -.101E+03 -.213E+03 0.246E+03 0.914E+02 0.329E+02 -.441E+02 0.912E+01 0.102E-02 0.154E-02 -.446E-03
-.156E+03 -.258E+02 -.142E+03 0.187E+03 0.179E+02 0.170E+03 -.311E+02 0.789E+01 -.278E+02 0.297E-02 -.244E-03 -.137E-02
-.242E+02 0.216E+03 0.103E+02 -.244E+01 -.262E+03 -.202E+02 0.266E+02 0.461E+02 0.986E+01 0.254E-02 -.511E-03 -.276E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.389E+02 -.345E+02 0.227E+02 -.536E-02 -.261E-02 0.809E-03
0.345E+03 0.132E+03 0.778E+01 -.395E+03 -.152E+03 0.204E+01 0.501E+02 0.199E+02 -.983E+01 0.450E-02 0.919E-03 0.289E-02
-.252E+03 -.999E+02 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.397E+01 -.409E+02 -.420E-02 -.177E-02 -.281E-03
-.213E+03 -.564E+02 -.193E+03 0.234E+03 0.826E+02 0.217E+03 -.211E+02 -.262E+02 -.248E+02 -.405E-02 0.591E-03 -.492E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.338E+02 0.442E+02 0.132E+02 -.165E-02 0.226E-02 0.154E-02
-.111E+03 -.663E+02 0.196E+03 0.155E+03 0.916E+02 -.216E+03 -.440E+02 -.254E+02 0.200E+02 0.125E-03 -.170E-02 -.141E-03
0.218E+03 0.159E+03 0.159E+02 -.269E+03 -.177E+03 -.660E+01 0.506E+02 0.186E+02 -.931E+01 -.363E-03 0.216E-02 0.791E-04
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.386E+02 -.381E+02 -.157E+02 -.723E-03 -.578E-03 0.924E-03
0.113E+03 -.983E+02 -.969E+02 -.122E+03 0.126E+03 0.130E+03 0.840E+01 -.276E+02 -.331E+02 0.911E-03 0.133E-02 0.635E-02
0.218E+03 0.530E+02 -.136E+03 -.244E+03 -.635E+02 0.181E+03 0.254E+02 0.105E+02 -.455E+02 0.276E-04 0.107E-02 0.609E-03
-.226E+03 0.104E+03 0.314E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.372E+02 -.179E-02 -.443E-04 0.665E-03
0.883E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.269E+02 -.412E+02 0.173E-02 -.992E-03 0.185E-02
-.104E+02 0.830E+02 0.275E+03 0.172E+02 -.825E+02 -.331E+03 -.675E+01 -.485E+00 0.559E+02 0.414E-02 -.433E-03 -.106E-02
-.104E+02 -.423E+02 0.213E+01 0.106E+02 0.478E+02 -.440E+01 -.206E+00 -.555E+01 0.227E+01 -.380E-03 0.439E-03 0.674E-04
-.433E+01 0.563E+02 -.475E+02 0.382E+01 -.617E+02 0.500E+02 0.510E+00 0.535E+01 -.244E+01 -.615E-03 0.104E-03 -.196E-03
-.422E+02 -.142E+02 0.544E+02 0.456E+02 0.157E+02 -.590E+02 -.340E+01 -.148E+01 0.455E+01 -.588E-03 -.449E-03 -.558E-05
-.242E+02 -.426E+02 0.187E+02 0.280E+02 0.470E+02 -.182E+02 -.384E+01 -.440E+01 -.440E+00 -.932E-03 -.104E-02 0.366E-03
0.608E+02 0.206E+02 -.198E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.114E+01 -.435E+01 -.208E-03 -.251E-03 -.328E-03
0.564E+02 0.469E+02 -.266E+01 -.603E+02 -.512E+02 0.211E+01 0.393E+01 0.427E+01 0.547E+00 -.805E-04 0.291E-03 -.183E-03
-.347E+02 0.257E+02 0.194E+02 0.383E+02 -.300E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 -.586E-04 -.364E-03 0.417E-03
-.639E+02 -.503E+01 -.126E+01 0.697E+02 0.522E+01 0.181E+01 -.584E+01 -.186E+00 -.540E+00 0.117E-03 -.238E-03 0.192E-03
0.288E+02 -.352E+02 -.112E+02 -.322E+02 0.394E+02 0.135E+02 0.337E+01 -.420E+01 -.226E+01 -.285E-03 -.238E-03 0.144E-04
0.440E+02 0.107E+01 0.173E+02 -.498E+02 -.188E+01 -.173E+02 0.578E+01 0.816E+00 0.604E-02 -.390E-03 -.801E-04 0.253E-03
0.399E+02 -.227E+02 0.227E+01 -.441E+02 0.261E+02 -.482E+01 0.416E+01 -.335E+01 0.254E+01 -.667E-04 0.315E-03 -.134E-03
-.237E+02 0.310E+02 -.249E+02 0.279E+02 -.343E+02 0.274E+02 -.427E+01 0.329E+01 -.251E+01 0.714E-03 0.985E-04 -.589E-04
-.253E+01 0.382E+02 -.615E+02 0.266E+01 -.427E+02 0.654E+02 -.135E+00 0.449E+01 -.397E+01 0.339E-03 0.954E-04 -.341E-03
-.432E+02 0.233E+02 -.558E+02 0.473E+02 -.236E+02 0.600E+02 -.408E+01 0.246E+00 -.416E+01 0.523E-04 0.692E-03 -.719E-03
0.325E+02 -.248E+02 0.332E+02 -.327E+02 0.295E+02 -.369E+02 0.277E+00 -.470E+01 0.371E+01 0.477E-03 -.418E-03 0.594E-03
0.405E+02 -.272E+02 0.347E+02 -.448E+02 0.277E+02 -.386E+02 0.437E+01 -.594E+00 0.393E+01 0.396E-03 -.228E-03 0.445E-03
-.562E+02 0.217E+01 0.157E+02 0.605E+02 -.355E+01 -.194E+02 -.434E+01 0.137E+01 0.369E+01 -.965E-03 -.142E-03 0.156E-03
-.711E+02 -.903E+01 -.118E+02 0.767E+02 0.923E+01 0.134E+02 -.561E+01 -.200E+00 -.165E+01 -.103E-02 -.554E-03 -.162E-03
0.452E+02 -.285E+02 -.233E+02 -.495E+02 0.301E+02 0.268E+02 0.432E+01 -.157E+01 -.356E+01 0.115E-02 -.101E-03 -.307E-03
0.751E+02 -.191E+01 0.968E+01 -.807E+02 0.153E+01 -.113E+02 0.559E+01 0.379E+00 0.167E+01 0.128E-02 -.239E-03 -.614E-03
-.519E+02 -.367E+02 0.303E+02 0.566E+02 0.403E+02 -.306E+02 -.469E+01 -.361E+01 0.283E+00 -.303E-03 -.918E-05 0.239E-03
0.483E+02 0.328E+02 -.623E+01 -.530E+02 -.365E+02 0.647E+01 0.467E+01 0.363E+01 -.240E+00 0.273E-04 -.255E-03 0.911E-05
0.655E+02 0.180E+02 0.125E+02 -.697E+02 -.201E+02 -.162E+02 0.417E+01 0.218E+01 0.374E+01 0.110E-02 0.138E-03 0.165E-03
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.236E+00 -.155E+01 0.135E-02 0.215E-03 -.322E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 -.504E-03 -.212E-03 -.191E-03
-.711E+02 -.828E+01 -.314E+02 0.768E+02 0.804E+01 0.301E+02 -.576E+01 0.236E+00 0.133E+01 -.779E-03 -.261E-03 -.240E-03
0.118E+02 -.693E+01 0.421E+02 -.111E+02 0.721E+01 -.479E+02 -.736E+00 -.288E+00 0.589E+01 0.995E-03 0.231E-03 0.150E-03
0.484E+02 -.339E+02 0.470E+02 -.522E+02 0.367E+02 -.503E+02 0.384E+01 -.282E+01 0.332E+01 0.658E-03 0.349E-03 0.309E-04
-.181E+01 0.146E+02 -.592E+02 0.136E+01 -.144E+02 0.649E+02 0.447E+00 -.221E+00 -.569E+01 0.286E-03 0.167E-03 -.253E-04
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 0.388E-03 0.184E-03 0.299E-04
-.402E+02 -.250E+02 -.961E+01 0.449E+02 0.286E+02 0.971E+01 -.473E+01 -.359E+01 -.931E-01 0.127E-03 0.179E-04 0.165E-03
0.556E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.487E+01 0.336E+01 0.969E-01 -.422E-04 0.197E-03 -.409E-04
0.413E+02 0.309E+02 0.387E+02 -.446E+02 -.354E+02 -.411E+02 0.323E+01 0.444E+01 0.244E+01 0.475E-04 0.281E-03 0.230E-03
0.478E+02 0.295E+02 0.112E+02 -.537E+02 -.296E+02 -.120E+02 0.588E+01 0.375E-01 0.821E+00 -.227E-04 0.266E-03 0.456E-03
-.457E+02 -.330E+02 -.478E+02 0.485E+02 0.372E+02 0.506E+02 -.281E+01 -.426E+01 -.280E+01 -.596E-03 -.250E-03 -.380E-03
-.680E+02 -.679E+01 -.523E+02 0.737E+02 0.611E+01 0.539E+02 -.575E+01 0.665E+00 -.155E+01 -.111E-03 0.453E-04 0.139E-03
0.631E+01 -.261E+02 -.577E+02 -.802E+01 0.278E+02 0.629E+02 0.171E+01 -.164E+01 -.519E+01 -.607E-03 -.144E-03 0.323E-03
0.732E+02 0.115E+02 -.189E+00 -.790E+02 -.123E+02 0.133E+01 0.573E+01 0.799E+00 -.114E+01 -.142E-04 -.227E-03 0.186E-03
-.337E+02 -.271E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.152E+01 -.248E+01 0.515E+01 -.153E-03 0.393E-04 -.945E-04
-.411E+02 -.186E+02 0.138E+02 0.468E+02 0.197E+02 -.148E+02 -.577E+01 -.111E+01 0.985E+00 -.200E-03 -.253E-04 0.117E-04
-.405E+02 0.217E+02 0.636E+02 0.428E+02 -.231E+02 -.688E+02 -.230E+01 0.135E+01 0.526E+01 0.197E-03 -.610E-05 -.476E-04
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.353E-04 0.194E-03 0.126E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.503E-01 0.504E+01 0.300E+01 0.116E-03 -.833E-03 -.589E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.660E+02 0.354E+01 0.622E+00 0.463E+01 -.189E-03 -.158E-02 -.107E-02
0.152E-01 -.462E+02 -.372E+02 -.129E+00 0.513E+02 0.401E+02 0.119E+00 -.507E+01 -.295E+01 0.863E-03 0.555E-03 0.107E-02
-.276E+02 -.339E+02 -.468E+02 0.309E+02 0.343E+02 0.516E+02 -.335E+01 -.464E+00 -.477E+01 0.658E-03 -.120E-03 0.552E-03
0.377E+02 -.162E+02 -.447E+02 -.398E+02 0.176E+02 0.501E+02 0.207E+01 -.136E+01 -.535E+01 -.126E-02 0.786E-03 0.880E-03
0.438E+02 -.295E+02 -.180E+02 -.486E+02 0.326E+02 0.184E+02 0.483E+01 -.310E+01 -.426E+00 -.972E-03 0.308E-03 0.643E-04
-.142E+02 0.261E+02 0.247E+02 0.164E+02 -.277E+02 -.298E+02 -.221E+01 0.152E+01 0.507E+01 0.517E-03 -.343E-03 -.939E-03
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.463E+00 0.139E-02 -.667E-03 -.120E-02
0.561E+02 0.243E+01 0.320E+02 -.617E+02 -.429E+01 -.363E+02 0.558E+01 0.185E+01 0.433E+01 -.401E-03 0.693E-04 0.198E-03
0.933E+01 -.179E+02 0.175E+02 -.122E+02 0.197E+02 -.224E+02 0.291E+01 -.181E+01 0.486E+01 -.860E-03 0.281E-03 -.123E-02
-----------------------------------------------------------------------------------------------
0.803E+01 0.478E+01 0.607E+02 -.147E-11 -.132E-11 -.657E-12 -.807E+01 -.481E+01 -.607E+02 0.157E-01 -.971E-02 0.923E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60664 6.01970 11.88759 0.002108 -0.010878 0.002614
0.29937 6.71959 12.48818 0.011621 0.007429 0.003261
0.38435 7.99465 11.91065 0.006096 0.003245 0.005041
12.77604 8.10957 10.87813 0.008310 -0.009240 0.008337
1.30612 8.93856 12.34797 -0.000867 0.001056 -0.001318
2.11900 8.52378 13.39615 0.000543 -0.010643 0.002312
2.04675 7.20682 0.48608 -0.006205 -0.002370 0.000422
1.14100 6.25314 0.03720 -0.002069 -0.001057 0.003820
2.89634 7.17816 1.70476 0.002112 0.003966 -0.000597
3.01230 9.32100 0.76657 0.000750 0.012028 -0.001838
3.65647 9.07691 3.13461 -0.000360 0.008441 0.005596
4.59207 10.10009 3.27478 0.004922 0.009078 0.005116
4.67789 10.81498 4.47119 0.011224 0.008233 -0.008099
3.82221 10.48820 5.52103 0.005312 0.003191 -0.008871
2.89305 9.44778 5.38932 -0.011239 0.001347 0.012511
2.81061 8.74340 4.20172 -0.009401 0.000109 0.004213
4.46741 12.29383 7.04250 0.009685 0.015825 0.003091
5.85610 12.39674 7.07822 -0.001915 0.009877 0.005390
6.43690 0.05362 7.62498 -0.000890 0.001500 0.002662
5.62698 1.06080 8.15405 0.001637 -0.000961 -0.001336
4.23404 0.96398 8.07533 0.003098 0.003737 0.001823
3.66060 13.31460 7.53403 0.001852 0.001282 0.002913
7.18232 2.08713 9.85268 -0.006279 -0.011465 -0.001784
7.30110 3.45728 10.42362 -0.002725 0.001376 0.000532
6.34041 4.27075 9.81504 -0.002858 -0.005409 -0.002231
5.65335 3.47258 8.77615 0.006723 0.001756 0.003498
6.13474 5.60104 10.17003 0.001811 -0.011634 -0.009031
7.00893 6.08447 11.13550 0.001041 -0.013883 -0.007600
7.98941 5.27824 11.71941 0.000390 -0.006359 -0.004138
8.16008 3.93421 11.40794 -0.001575 -0.003395 -0.001039
8.84262 6.13104 12.57381 0.000492 0.008398 0.008831
7.20063 7.47680 11.62222 0.002989 0.006886 0.005325
9.26168 8.59003 12.57226 0.010791 0.012359 -0.001214
10.26375 8.49883 0.07700 0.004018 -0.003152 0.007137
11.25336 9.47266 0.11073 -0.000407 -0.004850 0.003034
11.22512 10.56323 12.67573 -0.004176 -0.010348 -0.002429
10.19122 10.66552 11.74524 0.001544 0.002625 -0.008912
9.21176 9.67912 11.68707 0.003954 -0.000826 -0.003409
12.58085 11.97178 0.45835 0.004336 0.004991 0.003719
0.44984 12.10514 0.83376 0.000075 -0.001741 0.005359
0.76873 12.50633 2.13727 -0.001989 -0.000561 0.002975
13.20943 12.80846 3.02989 -0.003661 -0.001392 0.009279
11.87544 12.78187 2.59947 -0.001045 -0.000606 -0.004637
11.55639 12.35026 1.32814 -0.005060 -0.004150 0.001059
12.55649 12.33501 5.32727 -0.009704 -0.003773 -0.004484
12.61010 13.05222 6.60670 0.003268 0.009746 -0.005403
0.19327 0.50130 6.50588 0.008402 0.004766 -0.008976
0.67648 0.54940 5.07982 0.002144 -0.002812 0.003789
0.61400 1.19299 7.63963 0.001609 -0.003424 -0.012654
13.31711 0.99032 8.79093 -0.002837 -0.015021 -0.001125
12.15244 0.22739 8.76731 -0.009220 -0.005614 -0.005521
11.78677 12.91390 7.71280 0.002461 -0.002499 0.002096
11.45615 0.33549 10.06223 0.006490 -0.003308 -0.002816
0.04894 1.51363 10.20712 -0.003678 0.022922 0.001744
11.92237 1.50119 12.22172 -0.000574 0.000945 -0.000772
10.57252 1.51671 12.62054 0.002926 -0.002154 -0.001924
10.20770 1.93221 0.41828 0.001128 -0.002970 -0.005202
11.17888 2.39916 1.30551 -0.004168 0.001170 0.001117
12.52432 2.36353 0.93047 -0.005892 -0.003111 -0.000862
12.89678 1.92346 13.14598 -0.001158 -0.003600 0.003399
9.78473 3.39439 3.06948 -0.004132 0.003392 -0.002591
8.83312 4.03839 2.27135 -0.007889 0.002904 0.001232
7.76893 4.72299 2.86602 -0.001547 -0.001633 -0.002777
7.64300 4.76842 4.25308 -0.002961 -0.002194 0.003041
8.58960 4.10616 5.04825 0.000443 -0.000130 0.004250
9.64843 3.41982 4.46605 0.004106 -0.000203 -0.001791
5.40780 5.39560 5.42318 -0.005340 0.002486 -0.002012
5.13360 6.53596 6.37265 0.002064 -0.005323 -0.006361
6.24453 7.38788 6.36391 -0.003182 0.006508 0.001670
7.18786 6.89919 5.33519 -0.002396 -0.006446 -0.012261
6.39201 8.46834 7.23075 -0.001764 0.001590 0.004696
5.32228 8.67819 8.08943 -0.006426 0.005022 0.005512
4.16673 7.89529 8.04899 -0.003084 0.000312 0.002606
4.04019 6.79137 7.20189 0.000328 0.009638 -0.000963
3.16539 8.52107 8.96045 0.003932 -0.001726 -0.001687
5.12547 9.77777 9.06503 -0.003048 -0.004718 -0.005163
3.06366 10.81053 10.03755 0.001491 -0.006624 -0.003005
1.69931 10.96585 9.76792 0.006164 0.003503 0.000828
1.03059 12.13378 10.12439 -0.008167 0.004222 0.002173
1.73483 13.21213 10.66805 -0.006609 -0.010652 -0.006245
3.06540 13.01433 11.05271 -0.007050 -0.000148 0.000696
3.72277 11.81768 10.76448 -0.007275 0.009410 0.003952
1.49441 3.66761 10.06358 0.002099 -0.012241 0.009754
0.09580 3.08765 10.21711 0.014736 -0.000032 -0.006898
12.57015 3.61316 9.23154 -0.004373 -0.003720 0.001126
12.96737 4.32250 8.15035 0.007283 -0.006864 0.006647
0.90500 4.54919 7.87128 -0.002322 -0.008708 -0.001864
1.86175 4.20758 8.76413 -0.002118 -0.001148 -0.007074
11.08047 5.88398 7.94645 0.004789 0.010021 -0.022464
10.87344 7.01114 7.03266 -0.007244 0.000358 0.004181
11.51577 6.72678 5.81852 0.000170 -0.003645 0.001738
12.30073 5.48110 6.00220 0.002605 -0.001533 -0.010886
11.39115 7.55357 4.70502 -0.002838 -0.000619 -0.006719
10.63560 8.70052 4.92348 0.000003 -0.000310 -0.006609
10.11585 9.03169 6.17685 -0.005234 0.001554 -0.006361
10.19205 8.19405 7.27689 0.004289 -0.001928 0.003042
9.33875 10.27863 6.05456 -0.013443 0.011297 0.015875
10.10042 9.68438 3.94633 -0.001445 -0.002243 0.006568
8.61726 11.71023 4.17429 0.001354 0.001956 0.013861
7.82082 11.59593 3.03092 0.004102 0.003990 0.013048
7.02498 12.66657 2.62406 0.000344 0.001988 0.000950
7.03058 0.38124 3.33999 0.002481 0.009887 0.000316
7.87123 0.50825 4.45142 -0.004410 -0.004665 -0.008498
8.66617 12.91857 4.88128 -0.008077 0.005338 -0.005467
5.58112 1.73723 1.94647 -0.002689 0.000718 0.002395
4.39271 2.46519 2.05260 0.009586 -0.001053 -0.009569
3.74963 2.87384 0.88693 0.007885 -0.001786 0.009436
4.27344 2.58354 13.10229 -0.011124 0.004004 -0.000497
5.45787 1.85170 13.02091 -0.005601 0.003309 -0.002827
6.13188 1.41864 0.70312 -0.003054 0.004583 0.006298
12.06563 6.91275 10.97191 -0.006110 -0.013582 0.002413
3.39303 8.49786 1.86185 0.010593 0.008418 0.012896
6.18680 2.17217 8.84341 -0.003088 -0.001914 -0.000103
8.40368 7.46839 12.37408 0.014332 0.012806 0.006202
13.38832 13.02879 4.42890 0.001716 -0.002945 0.009952
12.28181 1.07726 10.90700 0.011917 0.001319 0.003792
6.72021 5.64708 4.91466 -0.001303 -0.008723 -0.008544
3.76730 9.68765 9.49892 0.011822 -0.007475 -0.004997
12.04500 5.04794 7.34749 0.006944 -0.003320 -0.017333
9.31306 10.59388 4.69250 0.003818 -0.016378 0.014119
3.78384 11.12159 6.73878 -0.002747 -0.009802 0.000747
12.18531 4.89612 12.13063 -0.007059 -0.001793 -0.005203
12.53210 9.01470 10.09251 0.002330 -0.003739 0.007429
3.09925 6.24925 2.47145 -0.009064 -0.004619 0.003942
3.31942 10.49388 0.62370 0.007247 0.009659 0.007133
12.25485 11.50833 12.67352 -0.004727 -0.007601 -0.001237
7.76428 1.07245 10.19488 -0.004233 -0.001454 0.005313
4.79614 3.84877 7.98836 0.001147 -0.003985 -0.002327
9.76125 5.76924 13.29155 0.001853 0.010629 -0.005224
6.48585 8.44586 11.41496 0.006926 0.005809 -0.005669
10.93053 2.77712 2.61812 -0.002949 0.005428 0.000050
11.94576 11.30141 5.08963 0.001051 -0.001354 -0.004120
1.50793 1.28175 4.57561 -0.000619 0.000055 0.007782
10.34486 13.34737 10.34560 -0.004559 -0.003011 -0.011215
2.25575 3.74447 11.03438 0.008584 -0.000047 -0.007140
1.23386 1.02970 10.84348 0.010143 -0.015352 0.007243
4.70547 4.44995 5.13267 0.004273 -0.008117 -0.009963
8.18260 7.45887 4.89478 -0.002082 -0.003705 0.005842
2.02665 8.12146 9.17433 -0.001792 -0.007485 -0.004245
5.93966 10.61562 9.40594 -0.006752 0.007704 0.002363
6.20183 1.45225 3.14944 -0.003498 0.013771 -0.003296
10.53268 5.67762 9.02788 -0.007586 0.007965 0.007356
13.05045 4.91971 5.22261 -0.004469 -0.007012 0.007403
8.78105 10.89336 6.96070 0.001928 0.001850 -0.002729
10.23671 9.70433 2.73781 0.010689 -0.010706 0.003512
1.34592 9.94601 11.94041 0.004738 0.007320 0.001814
1.04813 5.26614 0.49064 -0.005119 -0.004545 0.004759
5.23026 10.36832 2.43545 -0.004846 -0.005446 -0.001635
5.39002 11.63287 4.56393 0.000118 0.002746 0.003454
2.21421 9.22934 6.21446 0.006154 0.016727 0.001186
2.06940 7.95187 4.09015 0.003813 0.011320 -0.002004
6.50217 11.59274 6.73183 -0.008263 0.008513 -0.001625
7.52103 0.10763 7.71418 -0.011052 0.006133 0.007695
3.60671 1.74328 8.50251 0.014512 -0.003359 0.002600
2.58272 13.17207 7.52878 0.010518 0.001003 -0.006845
5.37144 6.21918 9.70052 0.000682 0.004687 -0.005759
8.93831 3.32603 11.86896 0.000387 0.000728 0.003387
10.28633 7.68924 0.79837 -0.004477 -0.005214 -0.002149
12.02752 9.42662 0.87495 0.000005 -0.000616 0.007527
10.14747 11.51405 11.06573 0.005367 0.006849 -0.004914
8.41148 9.76957 10.95347 0.004284 -0.005172 -0.008340
1.24840 11.84631 0.13840 -0.004503 -0.003450 0.001107
1.81174 12.54143 2.45335 0.000581 -0.000315 0.008180
11.07679 13.07683 3.27970 0.007691 -0.000097 0.002826
10.51664 12.28113 1.01122 0.006370 -0.000714 0.001547
1.47899 1.85389 7.60466 -0.001557 -0.002728 0.011507
10.92515 12.24457 7.74663 -0.003030 0.005516 -0.002808
9.80493 1.14238 11.94560 0.001719 -0.002456 -0.003051
9.15953 1.89323 0.71310 -0.002927 0.003169 0.002298
13.28488 2.68279 1.64499 -0.007520 -0.000240 0.003918
0.48460 1.88516 12.89252 -0.002830 -0.006217 -0.001773
8.95904 4.07334 1.19279 -0.002815 -0.000907 -0.007822
7.05122 5.25586 2.24076 -0.009070 0.006724 0.003282
8.50362 4.15224 6.13639 -0.003202 0.005583 -0.001155
10.39796 2.91622 5.07861 0.002725 0.000158 -0.006737
7.26725 9.11790 7.23928 -0.007842 -0.001494 0.001896
3.14297 6.17651 7.18497 0.004044 -0.003416 -0.007871
1.12316 10.16586 9.31026 0.000994 0.000214 -0.004229
13.43129 12.15664 9.96591 0.008818 0.003377 0.000045
3.59417 0.34475 11.53689 0.000132 -0.008896 -0.005062
4.76256 11.69881 11.05738 -0.005972 -0.010095 -0.009738
13.23608 3.38245 11.22796 0.000661 0.013442 0.008199
11.51376 3.44692 9.43648 -0.006096 -0.004524 0.002397
1.17618 5.02695 6.92956 0.001755 -0.003324 -0.005798
2.91385 4.42415 8.58533 0.006393 -0.000880 -0.005606
11.82062 7.30479 3.73396 0.002074 -0.006433 0.005658
9.74141 8.43789 8.23941 0.001869 0.001218 -0.003452
7.79958 10.65668 2.47838 -0.004937 0.010710 0.002398
6.36742 12.55306 1.76336 0.002853 0.001767 0.008028
7.85521 1.44485 5.00523 0.005861 -0.004863 -0.001067
9.29879 13.00778 5.76239 -0.007108 0.011196 -0.007417
4.00789 2.71375 3.04275 -0.004567 0.008907 -0.003618
2.83084 3.45768 0.96350 0.004975 -0.002745 0.000241
5.87511 1.57321 12.05279 -0.007232 -0.001676 0.006518
7.06902 0.86911 0.62718 0.001111 0.000430 -0.005985
11.28347 6.65903 10.36057 -0.009654 -0.010374 -0.007507
3.75287 2.90608 12.20280 -0.002586 -0.002306 0.000263
-----------------------------------------------------------------------------------
total drift: -0.029353 -0.042773 0.034189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4917553882 eV
energy without entropy= -1428.5404950533 energy(sigma->0) = -1428.50800194
d Force = 0.4713326E-03[ 0.319E-03, 0.624E-03] d Energy = 0.4800642E-03-0.873E-05
d Force =-0.4876733E+00[-0.488E+00,-0.487E+00] d Ewald =-0.4876729E+00-0.326E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000480 1 .order -0.000471 -0.000624 -0.000319
(g-gl).g = 0.232E-02 g.g = 0.263E-02 gl.gl = 0.276E-02
g(Force) = 0.263E-02 g(Stress)= 0.000E+00 ortho = 0.224E-03
gamma = 0.84176
trial = 0.22133
opt step = 0.45324 (harmonic = 0.45324) maximal distance =0.00162387
next E = -1428.491914 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4799528E-04 (-0.9753375E-02)
number of electron 692.0000042 magnetization
augmentation part 29.5078596 magnetization
free energy = -0.142849180461E+04 energy without entropy= -0.142854040383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1656338E-03 (-0.2114895E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5077793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
0.9205
free energy = -0.142849197025E+04 energy without entropy= -0.142854062152E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1150512E-04 (-0.5825284E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5077684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
0.9377 1.8901
free energy = -0.142849195874E+04 energy without entropy= -0.142854052895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1813969E-06 (-0.3291042E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5077684 magnetization
free energy = -0.142849195856E+04 energy without entropy= -0.142854054465E+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 -57.1268 2 -55.2124 3 -55.2306 4 -57.1489 5 -55.0723
6 -55.2778 7 -55.2961 8 -55.1810 9 -57.2214 10 -57.2405
11 -55.3388 12 -54.4203 13 -54.3010 14 -55.8552 15 -54.3576
16 -54.4716 17 -55.6701 18 -54.2464 19 -54.3456 20 -55.3936
21 -54.3972 22 -54.2335 23 -57.4068 24 -55.5169 25 -55.5148
26 -57.4532 27 -55.4177 28 -55.5235 29 -55.4869 30 -55.3346
31 -57.3824 32 -57.4338 33 -55.3034 34 -54.1077 35 -54.0574
36 -55.4146 37 -53.8641 38 -54.1271 39 -55.5603 40 -54.1269
41 -54.2956 42 -55.2459 43 -54.2550 44 -54.1125 45 -57.2953
46 -55.3204 47 -55.4014 48 -57.2885 49 -55.2703 50 -55.4753
51 -55.2423 52 -55.1885 53 -56.9285 54 -57.4847 55 -55.3644
56 -54.1937 57 -54.2818 58 -55.6915 59 -54.1682 60 -54.2634
61 -55.9718 62 -54.3737 63 -54.5517 64 -55.3987 65 -54.6568
66 -54.5003 67 -57.2072 68 -55.3821 69 -55.3806 70 -57.2688
71 -55.2208 72 -55.3248 73 -55.3710 74 -55.3034 75 -57.3113
76 -57.1606 77 -55.3002 78 -54.1596 79 -54.2132 80 -55.7410
81 -54.1284 82 -54.1799 83 -56.4340 84 -55.0062 85 -55.0020
86 -56.0182 87 -55.1677 88 -54.6048 89 -57.8526 90 -55.5845
91 -55.5893 92 -57.6979 93 -55.3964 94 -55.4248 95 -55.4061
96 -55.3870 97 -57.3321 98 -57.2763 99 -55.4336 100 -54.5328
101 -54.4213 102 -55.8519 103 -54.3047 104 -54.5090 105 -55.4535
106 -53.7829 107 -53.8444 108 -53.6417 109 -53.9732 110 -54.0393
111 -70.2522 112 -70.5995 113 -70.8911 114 -70.8504 115 -70.6744
116 -70.5496 117 -70.5827 118 -70.6820 119 -71.1678 120 -70.7838
121 -77.2471 122 -75.8209 123 -75.7944 124 -75.9212 125 -75.9782
126 -76.8424 127 -76.0789 128 -76.1750 129 -76.1255 130 -76.1386
131 -77.2874 132 -76.0762 133 -75.9233 134 -75.5114 135 -75.7412
136 -77.1827 137 -75.8366 138 -76.0024 139 -75.9962 140 -75.8674
141 -77.1246 142 -76.6784 143 -76.4227 144 -76.0494 145 -75.9698
146 -37.9321 147 -38.0872 148 -37.6025 149 -37.6133 150 -37.7325
151 -37.7436 152 -37.4599 153 -37.4890 154 -37.7297 155 -37.6303
156 -38.3899 157 -38.1950 158 -37.2647 159 -37.3938 160 -36.9392
161 -37.2595 162 -37.3149 163 -37.4060 164 -37.5594 165 -37.4192
166 -38.2674 167 -38.0995 168 -37.2297 169 -37.7043 170 -37.3960
171 -37.4212 172 -37.6072 173 -37.7078 174 -38.0145 175 -37.8489
176 -38.1577 177 -38.2498 178 -37.2548 179 -37.6601 180 -37.3598
181 -37.1873 182 -37.8542 183 -38.0922 184 -38.1732 185 -37.7294
186 -38.3152 187 -38.3508 188 -37.6931 189 -37.7373 190 -37.5887
191 -37.8032 192 -36.8773 193 -37.0350 194 -37.3300 195 -37.5711
196 -39.8382 197 -36.8015
E-fermi : -0.3757 XC(G=0): -7.3709 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9701 2.00000
2 -22.6588 2.00000
3 -22.6310 2.00000
4 -22.6052 2.00000
5 -22.5921 2.00000
6 -22.5560 2.00000
7 -22.5541 2.00000
8 -22.5210 2.00000
9 -22.4420 2.00000
10 -22.4237 2.00000
11 -22.3772 2.00000
12 -22.3742 2.00000
13 -22.3306 2.00000
14 -22.2532 2.00000
15 -22.2023 2.00000
16 -22.0848 2.00000
17 -22.0674 2.00000
18 -21.9618 2.00000
19 -21.9117 2.00000
20 -21.8707 2.00000
21 -21.8608 2.00000
22 -21.8408 2.00000
23 -21.7773 2.00000
24 -21.7185 2.00000
25 -21.4767 2.00000
26 -20.2625 2.00000
27 -19.9242 2.00000
28 -19.8644 2.00000
29 -19.8615 2.00000
30 -19.7483 2.00000
31 -19.7098 2.00000
32 -19.7094 2.00000
33 -19.6729 2.00000
34 -19.6310 2.00000
35 -19.3611 2.00000
36 -18.1486 2.00000
37 -18.0777 2.00000
38 -17.9467 2.00000
39 -17.9120 2.00000
40 -17.7258 2.00000
41 -17.2663 2.00000
42 -17.1106 2.00000
43 -17.0912 2.00000
44 -16.9571 2.00000
45 -16.8805 2.00000
46 -16.8220 2.00000
47 -16.7451 2.00000
48 -16.6666 2.00000
49 -16.5671 2.00000
50 -16.3885 2.00000
51 -16.0028 2.00000
52 -15.9316 2.00000
53 -15.8394 2.00000
54 -15.7312 2.00000
55 -15.5995 2.00000
56 -15.3399 2.00000
57 -15.2604 2.00000
58 -15.2267 2.00000
59 -15.0488 2.00000
60 -14.9800 2.00000
61 -14.9636 2.00000
62 -14.7621 2.00000
63 -14.7320 2.00000
64 -14.7006 2.00000
65 -14.4001 2.00000
66 -14.3237 2.00000
67 -14.2683 2.00000
68 -14.1964 2.00000
69 -14.1763 2.00000
70 -14.1523 2.00000
71 -14.0617 2.00000
72 -14.0072 2.00000
73 -13.9638 2.00000
74 -13.9505 2.00000
75 -13.9025 2.00000
76 -13.8423 2.00000
77 -13.6927 2.00000
78 -13.6309 2.00000
79 -13.4707 2.00000
80 -13.3642 2.00000
81 -13.0204 2.00000
82 -12.8989 2.00000
83 -12.8692 2.00000
84 -12.7613 2.00000
85 -12.6394 2.00000
86 -12.5426 2.00000
87 -12.5280 2.00000
88 -12.4811 2.00000
89 -12.4253 2.00000
90 -12.2640 2.00000
91 -12.1530 2.00000
92 -11.9839 2.00000
93 -11.9401 2.00000
94 -11.7208 2.00000
95 -11.6799 2.00000
96 -11.5982 2.00000
97 -11.4450 2.00000
98 -11.4295 2.00000
99 -11.3039 2.00000
100 -11.1802 2.00000
101 -11.1447 2.00000
102 -11.0496 2.00000
103 -11.0220 2.00000
104 -10.9739 2.00000
105 -10.9503 2.00000
106 -10.8747 2.00000
107 -10.8126 2.00000
108 -10.6670 2.00000
109 -10.6239 2.00000
110 -10.5497 2.00000
111 -10.5284 2.00000
112 -10.5033 2.00000
113 -10.3988 2.00000
114 -10.3545 2.00000
115 -10.3134 2.00000
116 -10.2493 2.00000
117 -10.2455 2.00000
118 -10.1764 2.00000
119 -10.1629 2.00000
120 -10.0778 2.00000
121 -10.0363 2.00000
122 -9.9833 2.00000
123 -9.8989 2.00000
124 -9.7783 2.00000
125 -9.6900 2.00000
126 -9.5515 2.00000
127 -9.4503 2.00000
128 -9.3975 2.00000
129 -9.3081 2.00000
130 -9.1968 2.00000
131 -9.1543 2.00000
132 -9.0964 2.00000
133 -9.0767 2.00000
134 -9.0221 2.00000
135 -8.9263 2.00000
136 -8.8395 2.00000
137 -8.7942 2.00000
138 -8.7794 2.00000
139 -8.7625 2.00000
140 -8.6852 2.00000
141 -8.6727 2.00000
142 -8.4425 2.00000
143 -8.3802 2.00000
144 -8.3251 2.00000
145 -8.2612 2.00000
146 -8.1208 2.00000
147 -8.0828 2.00000
148 -8.0582 2.00000
149 -7.9945 2.00000
150 -7.8823 2.00000
151 -7.8418 2.00000
152 -7.8206 2.00000
153 -7.7736 2.00000
154 -7.7599 2.00000
155 -7.6886 2.00000
156 -7.6466 2.00000
157 -7.6009 2.00000
158 -7.5510 2.00000
159 -7.5074 2.00000
160 -7.4018 2.00000
161 -7.3689 2.00000
162 -7.3208 2.00000
163 -7.2783 2.00000
164 -7.1923 2.00000
165 -7.1733 2.00000
166 -7.1370 2.00000
167 -7.1171 2.00000
168 -7.0998 2.00000
169 -7.0946 2.00000
170 -7.0798 2.00000
171 -7.0297 2.00000
172 -7.0084 2.00000
173 -6.9970 2.00000
174 -6.9775 2.00000
175 -6.9408 2.00000
176 -6.9124 2.00000
177 -6.8866 2.00000
178 -6.8641 2.00000
179 -6.8297 2.00000
180 -6.7978 2.00000
181 -6.7882 2.00000
182 -6.7717 2.00000
183 -6.7223 2.00000
184 -6.7168 2.00000
185 -6.6668 2.00000
186 -6.6628 2.00000
187 -6.6369 2.00000
188 -6.6149 2.00000
189 -6.5664 2.00000
190 -6.5495 2.00000
191 -6.5000 2.00000
192 -6.4547 2.00000
193 -6.4343 2.00000
194 -6.4182 2.00000
195 -6.3749 2.00000
196 -6.3572 2.00000
197 -6.3522 2.00000
198 -6.3318 2.00000
199 -6.3131 2.00000
200 -6.2688 2.00000
201 -6.2481 2.00000
202 -6.2040 2.00000
203 -6.1702 2.00000
204 -6.1573 2.00000
205 -6.1235 2.00000
206 -6.1011 2.00000
207 -6.0838 2.00000
208 -6.0751 2.00000
209 -6.0262 2.00000
210 -6.0007 2.00000
211 -5.9813 2.00000
212 -5.9716 2.00000
213 -5.9266 2.00000
214 -5.9195 2.00000
215 -5.8913 2.00000
216 -5.8840 2.00000
217 -5.8691 2.00000
218 -5.8451 2.00000
219 -5.8263 2.00000
220 -5.8022 2.00000
221 -5.7756 2.00000
222 -5.7470 2.00000
223 -5.7301 2.00000
224 -5.6871 2.00000
225 -5.6685 2.00000
226 -5.6576 2.00000
227 -5.6143 2.00000
228 -5.5933 2.00000
229 -5.5515 2.00000
230 -5.5286 2.00000
231 -5.5073 2.00000
232 -5.4953 2.00000
233 -5.4931 2.00000
234 -5.4377 2.00000
235 -5.4261 2.00000
236 -5.3778 2.00000
237 -5.3547 2.00000
238 -5.3331 2.00000
239 -5.3014 2.00000
240 -5.2828 2.00000
241 -5.2594 2.00000
242 -5.2302 2.00000
243 -5.2173 2.00000
244 -5.1848 2.00000
245 -5.1663 2.00000
246 -5.1538 2.00000
247 -5.0944 2.00000
248 -5.0790 2.00000
249 -5.0685 2.00000
250 -5.0535 2.00000
251 -5.0325 2.00000
252 -4.9860 2.00000
253 -4.9556 2.00000
254 -4.9409 2.00000
255 -4.9116 2.00000
256 -4.8936 2.00000
257 -4.8283 2.00000
258 -4.8181 2.00000
259 -4.7932 2.00000
260 -4.7589 2.00000
261 -4.7449 2.00000
262 -4.7107 2.00000
263 -4.6686 2.00000
264 -4.6163 2.00000
265 -4.6039 2.00000
266 -4.5366 2.00000
267 -4.4649 2.00000
268 -4.3728 2.00000
269 -4.3246 2.00000
270 -4.2908 2.00000
271 -4.2674 2.00000
272 -4.1248 2.00000
273 -4.1180 2.00000
274 -4.0873 2.00000
275 -4.0588 2.00000
276 -3.9691 2.00000
277 -3.9657 2.00000
278 -3.8445 2.00000
279 -3.7889 2.00000
280 -3.6856 2.00000
281 -3.5793 2.00000
282 -3.5377 2.00000
283 -3.4293 2.00000
284 -3.4180 2.00000
285 -3.4003 2.00000
286 -3.3874 2.00000
287 -3.2540 2.00000
288 -3.1113 2.00000
289 -3.0394 2.00000
290 -2.9649 2.00000
291 -2.9121 2.00000
292 -2.8817 2.00000
293 -2.8475 2.00000
294 -2.8460 2.00000
295 -2.8268 2.00000
296 -2.7896 2.00000
297 -2.7598 2.00000
298 -2.7296 2.00000
299 -2.7193 2.00000
300 -2.6575 2.00000
301 -2.6101 2.00000
302 -2.6038 2.00000
303 -2.5777 2.00000
304 -2.5370 2.00000
305 -2.4917 2.00000
306 -2.4708 2.00000
307 -2.4518 2.00000
308 -2.3692 2.00000
309 -2.3553 2.00000
310 -2.3481 2.00000
311 -2.3312 2.00000
312 -2.2980 2.00000
313 -2.2764 2.00000
314 -2.2673 2.00000
315 -2.2110 2.00000
316 -2.1962 2.00000
317 -2.1642 2.00000
318 -2.0540 2.00000
319 -1.9678 2.00000
320 -1.9168 2.00000
321 -1.8749 2.00000
322 -1.8395 2.00000
323 -1.8281 2.00000
324 -1.7928 2.00000
325 -1.7832 2.00000
326 -1.7694 2.00000
327 -1.7528 2.00000
328 -1.7210 2.00000
329 -1.6630 2.00000
330 -1.6228 2.00000
331 -1.6167 2.00000
332 -1.5383 2.00000
333 -1.5261 2.00000
334 -1.4826 2.00000
335 -1.4772 2.00000
336 -1.4469 2.00000
337 -1.4289 2.00000
338 -1.3903 2.00000
339 -1.3727 2.00000
340 -1.2952 2.00000
341 -1.1858 2.00000
342 -0.8773 2.00223
343 -0.7026 2.04298
344 -0.6291 2.07040
345 -0.5334 1.97416
346 -0.5130 1.91022
347 0.5091 -0.00000
348 0.6136 -0.00000
349 0.8110 -0.00000
350 0.8704 -0.00000
351 1.0495 -0.00000
352 1.1752 -0.00000
353 1.6278 -0.00000
354 1.6447 -0.00000
355 1.7940 -0.00000
356 1.8181 -0.00000
357 1.8694 -0.00000
358 1.9368 -0.00000
359 1.9536 -0.00000
360 2.1382 -0.00000
361 2.2014 -0.00000
362 2.7061 -0.00000
363 2.9419 -0.00000
364 3.0365 -0.00000
365 3.0494 -0.00000
366 3.1006 -0.00000
367 3.1921 -0.00000
368 3.2147 -0.00000
369 3.2494 -0.00000
370 3.3307 -0.00000
371 3.3456 -0.00000
372 3.3807 -0.00000
373 3.4092 -0.00000
374 3.4999 -0.00000
375 3.5700 -0.00000
376 3.5740 -0.00000
377 3.6146 -0.00000
378 3.6321 -0.00000
379 3.7143 -0.00000
380 3.8027 -0.00000
381 3.8395 -0.00000
382 4.0140 -0.00000
383 4.0992 -0.00000
384 4.2002 -0.00000
385 4.4276 -0.00000
386 4.5922 -0.00000
387 4.6253 -0.00000
388 4.6577 -0.00000
389 4.6785 -0.00000
390 4.6958 -0.00000
391 4.7501 -0.00000
392 4.7844 -0.00000
393 4.8242 -0.00000
394 4.8484 -0.00000
395 4.8953 -0.00000
396 4.9657 0.00000
397 4.9840 0.00000
398 5.0128 0.00000
399 5.0331 0.00000
400 5.0583 0.00000
401 5.0740 0.00000
402 5.1223 0.00000
403 5.1315 0.00000
404 5.1635 0.00000
405 5.2480 0.00000
406 5.2757 0.00000
407 5.4034 0.00000
408 5.4506 0.00000
409 5.4990 0.00000
410 5.5628 0.00000
411 5.6372 0.00000
412 5.7001 0.00000
413 5.7384 0.00000
414 5.8311 0.00000
415 5.9064 0.00000
416 5.9779 0.00000
417 6.0186 0.00000
418 6.1152 0.00000
419 6.1837 0.00000
420 6.2063 0.00000
421 6.2499 0.00000
422 6.3073 0.00000
423 6.3568 0.00000
424 6.3922 0.00000
425 6.4025 0.00000
426 6.4622 0.00000
427 6.5465 0.00000
428 6.5951 0.00000
429 6.6287 0.00000
430 6.7046 0.00000
431 6.7309 0.00000
432 6.7472 0.00000
433 6.7623 0.00000
434 6.8115 0.00000
435 6.8228 0.00000
436 6.8797 0.00000
437 6.9151 0.00000
438 6.9449 0.00000
439 6.9674 0.00000
440 7.0236 0.00000
441 7.0339 0.00000
442 7.0622 0.00000
443 7.1077 0.00000
444 7.1635 0.00000
445 7.1734 0.00000
446 7.2056 0.00000
447 7.2261 0.00000
448 7.2560 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.455 -0.028 -0.311 -0.106 -0.003 -0.069
-4.359 2.234 0.287 0.051 0.239 0.067 0.003 0.045
-0.455 0.287 1.888 -0.198 0.247 0.204 -0.039 0.035
-0.028 0.051 -0.198 1.397 0.208 -0.039 0.119 0.027
-0.311 0.239 0.247 0.208 1.527 0.035 0.027 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3810.55559 73.47141 -2990.86581 -208.61511 2276.64668 1122.06329
Hartree 5999.36342 9646.38197 6506.84904 -326.46502 1157.24429 209.61945
E(xc) -2772.53570 -2774.42897 -2772.17185 0.97297 5.87405 4.89040
Local -10823.60519-18447.16643-12208.66376 561.42067 -3361.34953 -1252.00968
n-local -1259.97878 -1258.78449 -1257.90859 -8.05936 0.04276 -5.22454
augment 137.06251 139.37816 140.81136 -0.36087 2.29558 0.25209
Kinetic 11610.13439 11705.01031 11662.05293 -17.42831 -83.17239 -75.04230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8158510 -15.8389648 -19.5976004 1.4649632 -2.4185666 4.5486957
in kB -12.9882829 -10.3816362 -12.8452307 0.9602089 -1.5852474 2.9814388
external PRESSURE = -12.0717166 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.487E+02 -.136E+02 -.764E+02 0.523E+02 0.148E+02 0.786E+02 -.354E+01 -.114E+01 -.227E+01 -.117E-02 -.344E-02 0.243E-02
-.558E+02 0.705E+02 -.961E+02 0.564E+02 -.711E+02 0.967E+02 -.511E+00 0.652E+00 -.577E+00 -.170E-02 0.496E-03 0.404E-03
-.514E+02 -.252E+02 -.192E+02 0.520E+02 0.262E+02 0.190E+02 -.595E+00 -.105E+01 0.212E+00 -.169E-02 0.687E-03 0.492E-03
-.289E+02 -.335E+01 -.394E+01 0.324E+02 0.420E+01 0.658E+01 -.355E+01 -.864E+00 -.264E+01 0.856E-03 0.848E-03 0.270E-02
-.541E+02 -.757E+02 -.516E+01 0.543E+02 0.791E+02 0.349E+01 -.161E+00 -.339E+01 0.167E+01 -.181E-02 0.126E-02 0.150E-03
-.592E+02 -.765E+01 0.209E+01 0.587E+02 0.813E+01 -.324E+01 0.530E+00 -.476E+00 0.114E+01 -.122E-02 0.132E-02 0.110E-02
-.398E+02 0.109E+03 -.435E+02 0.394E+02 -.111E+03 0.432E+02 0.447E+00 0.108E+01 0.278E+00 -.196E-02 0.121E-02 0.737E-03
-.357E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.125E+03 0.246E+00 0.293E+01 -.118E+01 -.218E-02 0.102E-02 -.593E-04
-.918E+01 0.697E+02 0.270E+02 0.667E+01 -.705E+02 -.305E+02 0.252E+01 0.819E+00 0.347E+01 -.173E-02 0.196E-02 0.115E-02
-.445E+02 0.231E+02 0.218E+02 0.416E+02 -.250E+02 -.247E+02 0.288E+01 0.195E+01 0.287E+01 -.254E-03 0.402E-02 0.107E-02
-.330E+02 0.229E+02 0.862E+01 0.343E+02 -.204E+02 -.308E+01 -.132E+01 -.252E+01 -.553E+01 -.153E-02 0.138E-02 0.567E-03
-.972E+02 -.434E+02 0.117E+03 0.987E+02 0.441E+02 -.118E+03 -.151E+01 -.675E+00 0.128E+01 -.281E-02 -.117E-02 0.785E-03
-.611E+02 -.900E+02 0.922E+02 0.630E+02 0.914E+02 -.928E+02 -.194E+01 -.144E+01 0.600E+00 -.304E-02 -.297E-02 -.205E-03
0.361E+02 -.380E+01 0.101E+03 -.362E+02 0.555E+00 -.107E+03 0.106E+00 0.326E+01 0.673E+01 -.124E-02 -.234E-02 -.401E-02
0.147E+03 0.602E+02 -.531E+01 -.148E+03 -.608E+02 0.638E+01 0.134E+01 0.609E+00 -.104E+01 -.106E-02 -.260E-03 -.163E-02
0.129E+03 0.995E+02 0.473E+01 -.130E+03 -.100E+03 -.472E+01 0.146E+01 0.900E+00 -.173E-01 -.608E-03 0.160E-02 -.399E-03
-.136E+02 -.723E+02 0.715E+02 0.172E+02 0.788E+02 -.698E+02 -.363E+01 -.654E+01 -.172E+01 0.505E-05 0.102E-02 0.107E-02
-.103E+03 0.946E+01 0.629E+02 0.105E+03 -.111E+02 -.631E+02 -.197E+01 0.162E+01 0.280E+00 0.336E-04 -.798E-03 0.166E-02
-.140E+03 -.171E+02 0.231E+02 0.142E+03 0.167E+02 -.234E+02 -.224E+01 0.416E+00 0.326E+00 -.343E-03 -.103E-02 0.150E-02
-.264E+02 -.235E+01 0.363E+02 0.239E+02 -.300E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 -.789E-03 -.859E-03 0.123E-02
0.620E+02 -.838E+02 0.127E+02 -.634E+02 0.846E+02 -.120E+02 0.143E+01 -.821E+00 -.725E+00 -.121E-02 -.699E-03 0.942E-03
0.913E+02 -.600E+02 0.643E+02 -.933E+02 0.600E+02 -.644E+02 0.200E+01 -.551E-01 0.600E-01 -.120E-02 0.281E-03 0.143E-02
-.338E+02 -.165E+02 -.254E+02 0.347E+02 0.200E+02 0.277E+02 -.926E+00 -.354E+01 -.232E+01 0.440E-03 -.822E-03 0.537E-04
-.428E+02 0.290E+02 -.463E+02 0.438E+02 -.289E+02 0.473E+02 -.958E+00 -.440E-01 -.913E+00 0.576E-03 0.165E-03 -.116E-02
0.348E+02 -.468E+02 -.107E+02 -.353E+02 0.479E+02 0.110E+02 0.465E+00 -.110E+01 -.338E+00 0.101E-02 -.194E-03 -.832E-03
-.295E+02 -.305E+02 -.225E+02 0.310E+02 0.335E+02 0.255E+02 -.156E+01 -.296E+01 -.297E+01 0.544E-03 -.385E-04 0.541E-03
0.106E+03 -.644E+02 -.284E+01 -.109E+03 0.662E+02 0.157E+01 0.232E+01 -.180E+01 0.127E+01 0.991E-03 0.599E-03 -.996E-03
0.984E+02 -.193E+02 -.289E+02 -.994E+02 0.193E+02 0.282E+02 0.888E+00 0.341E-02 0.755E+00 0.191E-02 0.114E-02 -.763E-03
0.291E+02 0.525E+02 -.659E+02 -.288E+02 -.538E+02 0.658E+02 -.385E+00 0.124E+01 0.127E+00 0.228E-02 0.124E-02 -.563E-03
-.469E+02 0.830E+02 -.776E+02 0.494E+02 -.852E+02 0.793E+02 -.248E+01 0.215E+01 -.169E+01 0.177E-02 0.843E-03 -.875E-03
0.828E+02 0.255E+02 -.412E+02 -.848E+02 -.285E+02 0.387E+02 0.203E+01 0.299E+01 0.249E+01 0.310E-02 0.509E-03 -.165E-03
0.644E+02 0.179E+02 -.502E+02 -.657E+02 -.217E+02 0.484E+02 0.126E+01 0.373E+01 0.174E+01 0.167E-02 0.109E-02 -.976E-03
0.789E+02 -.554E+02 -.595E+02 -.747E+02 0.609E+02 0.604E+02 -.415E+01 -.548E+01 -.878E+00 0.259E-02 0.128E-02 -.112E-02
0.269E+02 0.602E+02 -.142E+03 -.265E+02 -.615E+02 0.145E+03 -.399E+00 0.132E+01 -.249E+01 0.968E-03 0.170E-02 -.309E-02
-.397E+02 0.552E+02 -.126E+03 0.408E+02 -.557E+02 0.127E+03 -.106E+01 0.466E+00 -.147E+01 0.121E-02 0.281E-02 -.315E-02
0.708E+02 0.124E+02 -.351E+01 -.761E+02 -.171E+02 0.325E+01 0.538E+01 0.469E+01 0.250E+00 0.830E-03 -.746E-03 0.788E-03
0.116E+03 -.858E+02 0.766E+02 -.117E+03 0.884E+02 -.788E+02 0.626E+00 -.260E+01 0.215E+01 0.317E-02 -.161E-02 0.275E-02
0.134E+03 -.801E+02 0.650E+02 -.135E+03 0.810E+02 -.671E+02 0.106E+01 -.958E+00 0.205E+01 0.277E-02 -.163E-02 0.182E-02
-.421E+02 -.743E+01 -.550E+02 0.437E+02 0.964E+01 0.614E+02 -.169E+01 -.222E+01 -.640E+01 0.771E-03 -.370E-03 0.780E-03
-.163E+03 0.372E+01 0.265E+01 0.165E+03 -.437E+01 -.381E+01 -.203E+01 0.642E+00 0.116E+01 -.388E-02 -.140E-02 -.672E-04
-.189E+03 -.174E+02 -.243E+02 0.191E+03 0.171E+02 0.244E+02 -.218E+01 0.382E+00 -.121E+00 -.466E-02 -.185E-02 0.898E-04
-.771E+02 -.291E+02 0.197E+02 0.764E+02 0.281E+02 -.262E+02 0.689E+00 0.101E+01 0.650E+01 -.550E-04 -.133E-02 -.756E-03
0.798E+02 -.500E+02 -.396E+02 -.812E+02 0.505E+02 0.402E+02 0.141E+01 -.499E+00 -.655E+00 0.517E-02 -.872E-03 -.148E-02
0.129E+03 -.904E+01 -.146E+02 -.131E+03 0.929E+01 0.143E+02 0.213E+01 -.249E+00 0.305E+00 0.480E-02 -.901E-03 -.262E-02
-.298E+02 -.881E+01 -.350E+02 0.295E+02 0.108E+02 0.389E+02 0.247E+00 -.201E+01 -.387E+01 0.146E-02 -.592E-03 -.283E-02
0.486E+02 0.294E+02 0.842E+01 -.495E+02 -.297E+02 -.742E+01 0.832E+00 0.298E+00 -.993E+00 0.105E-02 -.770E-04 -.143E-02
-.513E+02 -.617E+02 0.586E+02 0.519E+02 0.627E+02 -.582E+02 -.613E+00 -.988E+00 -.474E+00 -.279E-03 -.358E-03 -.861E-03
-.397E+02 -.486E+02 0.123E+02 0.389E+02 0.493E+02 -.821E+01 0.764E+00 -.705E+00 -.409E+01 -.361E-02 -.311E-02 -.297E-03
-.102E+03 -.791E+02 0.990E+02 0.104E+03 0.809E+02 -.991E+02 -.244E+01 -.185E+01 0.120E+00 -.639E-03 -.327E-03 0.719E-03
-.195E+02 -.182E+02 0.921E+02 0.203E+02 0.182E+02 -.928E+02 -.783E+00 0.498E-01 0.612E+00 -.203E-03 -.310E-03 0.162E-02
0.114E+03 0.445E+02 0.797E+02 -.115E+03 -.452E+02 -.800E+02 0.892E+00 0.687E+00 0.309E+00 0.989E-03 0.660E-03 0.218E-02
0.138E+03 0.829E+02 0.267E+02 -.141E+03 -.851E+02 -.264E+02 0.258E+01 0.225E+01 -.275E+00 0.605E-03 -.140E-03 0.569E-03
0.739E+02 0.295E+02 0.630E+02 -.727E+02 -.307E+02 -.666E+02 -.121E+01 0.116E+01 0.360E+01 0.397E-02 0.192E-02 0.247E-02
-.182E+02 -.440E+02 0.126E+02 0.172E+02 0.474E+02 -.171E+02 0.101E+01 -.339E+01 0.451E+01 -.191E-02 -.150E-02 0.191E-02
0.375E+02 -.156E+02 -.693E+02 -.392E+02 0.174E+02 0.750E+02 0.170E+01 -.174E+01 -.571E+01 0.575E-03 -.121E-02 -.521E-03
0.160E+03 0.217E+02 0.442E+01 -.163E+03 -.224E+02 -.594E+01 0.244E+01 0.738E+00 0.151E+01 0.490E-02 0.277E-04 -.428E-03
0.156E+03 0.152E+02 -.284E+02 -.158E+03 -.158E+02 0.281E+02 0.152E+01 0.606E+00 0.240E+00 0.461E-02 0.351E-03 -.116E-02
-.155E+02 -.386E+02 -.260E+02 0.172E+02 0.368E+02 0.187E+02 -.175E+01 0.180E+01 0.727E+01 0.165E-02 -.342E-03 -.198E-02
-.151E+03 -.866E+02 -.125E+03 0.153E+03 0.873E+02 0.126E+03 -.172E+01 -.715E+00 -.869E+00 -.177E-02 -.105E-02 -.113E-02
-.144E+03 -.391E+02 -.993E+02 0.146E+03 0.388E+02 0.996E+02 -.227E+01 0.270E+00 -.345E+00 -.251E-02 -.183E-02 -.181E-02
0.227E+01 -.262E+02 -.157E+02 -.827E+01 0.296E+02 0.181E+02 0.599E+01 -.347E+01 -.244E+01 0.178E-02 0.187E-02 -.493E-03
0.372E+02 -.376E+02 0.104E+03 -.376E+02 0.381E+02 -.106E+03 0.472E+00 -.536E+00 0.262E+01 0.318E-02 0.189E-02 0.277E-03
0.971E+02 -.626E+02 0.127E+03 -.980E+02 0.635E+02 -.128E+03 0.881E+00 -.924E+00 0.110E+01 0.311E-02 0.183E-02 0.578E-03
0.311E+02 0.401E+02 0.480E+02 -.274E+02 -.439E+02 -.511E+02 -.363E+01 0.387E+01 0.305E+01 0.193E-02 0.145E-02 0.111E-03
-.169E+02 0.499E+02 -.114E+03 0.168E+02 -.497E+02 0.115E+03 0.384E-01 -.204E+00 -.912E+00 0.163E-02 0.142E-02 -.114E-03
-.759E+02 0.534E+02 -.944E+02 0.768E+02 -.542E+02 0.956E+02 -.975E+00 0.786E+00 -.113E+01 0.205E-02 0.137E-02 0.311E-04
0.550E+02 -.142E+01 0.408E+02 -.566E+02 0.410E+01 -.380E+02 0.165E+01 -.270E+01 -.282E+01 -.117E-02 0.755E-03 0.237E-03
0.825E+02 0.510E+02 0.434E+02 -.836E+02 -.515E+02 -.430E+02 0.111E+01 0.559E+00 -.406E+00 -.764E-03 0.137E-02 0.173E-03
-.303E+02 -.225E+02 0.199E+02 0.304E+02 0.235E+02 -.192E+02 -.161E+00 -.950E+00 -.673E+00 -.682E-03 0.411E-03 0.128E-03
0.389E+02 -.950E+01 0.206E+02 -.413E+02 0.113E+02 -.175E+02 0.242E+01 -.176E+01 -.308E+01 -.135E-02 -.297E-03 0.884E-03
-.116E+03 -.444E+02 -.421E+01 0.119E+03 0.465E+02 0.414E+01 -.267E+01 -.212E+01 0.824E-01 -.462E-03 0.802E-04 0.227E-03
-.794E+02 0.187E+02 -.182E+02 0.804E+02 -.185E+02 0.179E+02 -.108E+01 -.256E+00 0.357E+00 -.116E-02 -.591E-05 0.743E-04
0.582E+02 0.919E+02 0.479E+00 -.588E+02 -.927E+02 -.122E+01 0.569E+00 0.760E+00 0.741E+00 -.657E-03 0.892E-03 -.296E-03
0.139E+03 0.961E+02 0.387E+02 -.141E+03 -.979E+02 -.389E+02 0.240E+01 0.177E+01 0.192E+00 -.534E-03 0.134E-02 -.191E-03
-.700E+01 0.751E+02 0.316E+01 0.944E+01 -.774E+02 -.586E+01 -.246E+01 0.225E+01 0.269E+01 -.142E-03 0.149E-02 -.245E-03
-.522E+02 0.446E+02 -.424E+02 0.534E+02 -.475E+02 0.394E+02 -.118E+01 0.289E+01 0.293E+01 -.199E-02 -.781E-03 0.114E-03
-.187E+02 0.885E+00 -.745E+02 0.157E+02 0.445E+01 0.766E+02 0.299E+01 -.532E+01 -.211E+01 -.107E-02 -.600E-03 -.313E-03
0.770E+02 0.651E+02 0.535E+02 -.787E+02 -.667E+02 -.550E+02 0.179E+01 0.163E+01 0.149E+01 -.331E-03 0.601E-03 0.530E-03
0.716E+02 0.622E+02 0.146E+02 -.737E+02 -.630E+02 -.150E+02 0.209E+01 0.806E+00 0.336E+00 -.503E-03 0.224E-03 0.785E-03
-.750E+02 0.335E+02 -.644E+02 0.783E+02 -.401E+02 0.630E+02 -.328E+01 0.659E+01 0.134E+01 -.203E-02 -.588E-03 -.914E-04
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.172E+01 -.117E+01 -.875E+00 -.214E-02 -.519E-03 -.564E-03
-.154E+03 -.237E+02 -.147E+03 0.157E+03 0.238E+02 0.148E+03 -.256E+01 -.885E-01 -.147E+01 -.128E-02 -.823E-03 -.153E-03
-.474E+02 -.546E+02 0.331E+02 0.444E+02 0.545E+02 -.370E+02 0.299E+01 0.138E+00 0.391E+01 -.510E-03 -.148E-02 0.476E-03
0.569E+00 -.713E+02 -.463E+02 0.953E-01 0.725E+02 0.484E+02 -.657E+00 -.122E+01 -.203E+01 -.102E-02 -.161E-02 0.930E-03
0.118E+03 0.122E+01 0.126E+02 -.120E+03 -.230E+01 -.119E+02 0.203E+01 0.108E+01 -.771E+00 -.158E-03 -.107E-02 0.474E-03
-.220E+02 0.846E+01 0.831E+02 0.257E+02 -.120E+02 -.795E+02 -.369E+01 0.348E+01 -.363E+01 -.222E-03 -.601E-03 -.115E-02
-.838E+02 -.707E+02 0.156E+03 0.854E+02 0.713E+02 -.158E+03 -.160E+01 -.613E+00 0.143E+01 -.617E-03 -.486E-03 -.730E-03
-.135E+03 -.559E+02 0.684E+02 0.138E+03 0.557E+02 -.686E+02 -.319E+01 0.169E+00 0.132E+00 -.564E-03 -.912E-03 -.167E-03
0.411E+02 -.240E+02 0.554E+02 -.417E+02 0.284E+02 -.579E+02 0.561E+00 -.441E+01 0.248E+01 0.136E-02 0.234E-03 -.198E-02
0.946E+01 -.262E+02 -.194E+02 -.101E+02 0.277E+02 0.193E+02 0.695E+00 -.152E+01 0.416E-01 0.335E-03 0.465E-03 0.768E-04
-.758E+02 0.729E+01 0.111E+03 0.758E+02 -.641E+01 -.112E+03 -.774E-01 -.876E+00 0.139E+01 0.774E-03 -.415E-03 -.625E-03
-.152E+02 -.255E+02 0.966E+02 0.129E+02 0.295E+02 -.981E+02 0.231E+01 -.401E+01 0.156E+01 0.901E-03 -.155E-02 -.115E-02
-.132E+03 0.543E+02 0.166E+03 0.133E+03 -.549E+02 -.169E+03 -.879E+00 0.603E+00 0.297E+01 0.124E-02 0.433E-04 -.801E-03
-.105E+03 0.533E+02 0.800E+02 0.106E+03 -.541E+02 -.807E+02 -.520E+00 0.735E+00 0.715E+00 0.179E-02 0.243E-03 -.544E-03
-.454E+02 -.280E+01 -.803E+02 0.456E+02 0.248E+01 0.811E+02 -.223E+00 0.310E+00 -.843E+00 0.805E-03 0.778E-03 0.831E-03
0.237E+02 -.376E+02 -.136E+03 -.253E+02 0.385E+02 0.138E+03 0.161E+01 -.872E+00 -.268E+01 0.329E-03 0.544E-03 0.895E-03
-.179E+02 0.207E+02 -.453E+02 0.202E+02 -.243E+02 0.464E+02 -.227E+01 0.361E+01 -.111E+01 0.773E-03 0.385E-03 0.274E-02
-.287E+02 0.711E+02 0.371E+02 0.312E+02 -.742E+02 -.347E+02 -.254E+01 0.304E+01 -.233E+01 0.259E-02 -.873E-03 0.201E-02
0.408E+02 -.338E+02 0.625E+02 -.440E+02 0.388E+02 -.648E+02 0.316E+01 -.492E+01 0.235E+01 0.327E-02 -.258E-02 0.204E-02
0.659E+02 0.829E+02 0.157E+03 -.665E+02 -.846E+02 -.158E+03 0.615E+00 0.166E+01 0.115E+01 0.474E-03 -.495E-02 -.291E-02
0.836E+02 0.475E+02 0.161E+03 -.846E+02 -.484E+02 -.162E+03 0.101E+01 0.846E+00 0.175E+01 0.677E-03 -.668E-02 -.331E-02
0.184E+02 0.141E+02 0.298E+02 -.141E+02 -.196E+02 -.284E+02 -.432E+01 0.552E+01 -.134E+01 0.392E-02 -.374E-02 0.202E-02
-.869E+01 -.111E+03 -.662E+02 0.899E+01 0.112E+03 0.675E+02 -.314E+00 -.192E+01 -.129E+01 0.507E-02 0.116E-03 0.588E-02
-.448E+02 -.963E+02 -.715E+02 0.457E+02 0.970E+02 0.729E+02 -.927E+00 -.694E+00 -.138E+01 0.409E-02 0.298E-03 0.465E-02
0.634E+02 -.457E+01 0.321E+02 -.674E+02 0.650E+01 -.386E+02 0.406E+01 -.192E+01 0.649E+01 -.160E-02 0.133E-02 -.260E-02
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.892E+02 0.189E+01 -.100E+01 -.190E+01 -.709E-02 0.481E-02 0.739E-03
0.108E+03 -.739E+02 -.426E+02 -.109E+03 0.746E+02 0.423E+02 0.979E+00 -.691E+00 0.341E+00 -.588E-02 0.305E-02 0.219E-03
0.450E+02 -.431E+02 0.295E+02 -.463E+02 0.439E+02 -.313E+02 0.128E+01 -.844E+00 0.179E+01 -.291E-02 0.678E-03 -.349E-02
-.271E+02 0.451E+02 0.582E+02 0.268E+02 -.448E+02 -.593E+02 0.317E+00 -.211E+00 0.111E+01 0.196E-02 -.198E-02 -.619E-02
-.610E+02 0.709E+02 0.535E+02 0.620E+02 -.714E+02 -.547E+02 -.107E+01 0.464E+00 0.125E+01 0.334E-02 -.215E-02 -.735E-02
0.108E+03 0.550E+01 0.640E+02 -.113E+03 -.536E+01 -.655E+02 0.489E+01 -.160E+00 0.147E+01 0.225E-03 0.227E-03 0.247E-02
-.129E+03 0.349E+02 -.910E+01 0.138E+03 -.361E+02 0.809E+01 -.821E+01 0.115E+01 0.104E+01 -.148E-02 0.288E-02 0.177E-02
-.406E+02 0.393E+02 0.503E+02 0.424E+02 -.409E+02 -.534E+02 -.177E+01 0.163E+01 0.304E+01 -.155E-03 -.541E-03 0.923E-03
0.824E+02 -.721E+02 -.121E+03 -.835E+02 0.746E+02 0.125E+03 0.110E+01 -.245E+01 -.469E+01 0.375E-02 0.174E-02 -.130E-02
-.968E+02 -.143E+02 0.730E+02 0.100E+03 0.132E+02 -.753E+02 -.352E+01 0.104E+01 0.237E+01 -.707E-03 -.155E-02 -.317E-02
0.700E+02 0.230E+01 -.745E+02 -.683E+02 -.376E+01 0.765E+02 -.163E+01 0.146E+01 -.201E+01 0.490E-03 -.403E-03 0.259E-02
0.309E+02 0.628E+02 0.117E+03 -.326E+02 -.645E+02 -.121E+03 0.172E+01 0.174E+01 0.352E+01 0.628E-03 0.118E-02 0.362E-03
-.462E+00 0.213E+02 -.135E+03 0.879E+00 -.218E+02 0.140E+03 -.408E+00 0.484E+00 -.540E+01 -.150E-02 0.476E-03 -.255E-04
0.115E+02 0.895E+02 0.836E+02 -.146E+02 -.964E+02 -.859E+02 0.306E+01 0.692E+01 0.236E+01 0.381E-03 -.997E-03 -.158E-02
0.653E+02 -.278E+02 0.681E+02 -.664E+02 0.284E+02 -.698E+02 0.107E+01 -.629E+00 0.175E+01 0.424E-02 -.337E-02 0.296E-02
0.134E+03 0.864E+01 0.208E+02 -.159E+03 -.237E+02 0.921E+01 0.247E+02 0.150E+02 -.300E+02 -.246E-02 -.258E-02 -.176E-02
0.630E+02 0.173E+03 -.168E+03 -.826E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.153E-02 -.142E-02 0.670E-03
0.723E+02 -.186E+03 0.237E+03 -.827E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.350E+02 -.426E-03 0.970E-03 0.199E-02
-.271E+02 0.284E+03 -.140E+03 0.362E+02 -.328E+03 0.175E+03 -.911E+01 0.433E+02 -.346E+02 -.335E-02 0.249E-02 0.143E-02
-.169E+03 -.276E+03 0.217E+02 0.183E+03 0.329E+03 -.292E+02 -.140E+02 -.534E+02 0.751E+01 -.176E-02 0.124E-02 0.638E-03
-.640E+02 -.227E+02 0.104E+03 0.841E+02 0.350E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.995E-03 -.116E-02 0.350E-02
-.103E+03 0.247E+03 -.118E+03 0.130E+03 -.295E+03 0.135E+03 -.275E+02 0.473E+02 -.162E+02 -.393E-03 -.681E-03 -.507E-03
0.158E+03 -.623E+02 0.176E+03 -.196E+03 0.789E+02 -.213E+03 0.381E+02 -.166E+02 0.362E+02 -.104E-02 0.762E-03 0.249E-03
-.117E+03 0.814E+02 -.250E+03 0.159E+03 -.990E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.361E-02 0.767E-03 -.976E-03
0.180E+03 -.202E+03 -.101E+03 -.213E+03 0.246E+03 0.914E+02 0.329E+02 -.441E+02 0.912E+01 0.889E-03 0.183E-02 -.124E-02
-.156E+03 -.259E+02 -.142E+03 0.187E+03 0.180E+02 0.170E+03 -.311E+02 0.788E+01 -.278E+02 0.304E-02 0.134E-03 -.144E-02
-.241E+02 0.216E+03 0.103E+02 -.251E+01 -.262E+03 -.201E+02 0.266E+02 0.461E+02 0.986E+01 0.291E-02 -.667E-03 -.249E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.389E+02 -.345E+02 0.227E+02 -.552E-02 -.340E-02 0.151E-02
0.345E+03 0.132E+03 0.783E+01 -.395E+03 -.152E+03 0.196E+01 0.501E+02 0.199E+02 -.980E+01 0.465E-02 0.158E-02 0.227E-02
-.252E+03 -.100E+03 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.399E+01 -.409E+02 -.397E-02 -.216E-02 -.602E-03
-.213E+03 -.564E+02 -.193E+03 0.234E+03 0.826E+02 0.218E+03 -.211E+02 -.262E+02 -.248E+02 -.364E-02 -.128E-03 -.749E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.213E-02 0.261E-02 0.152E-02
-.111E+03 -.663E+02 0.196E+03 0.155E+03 0.916E+02 -.216E+03 -.440E+02 -.254E+02 0.200E+02 -.385E-03 -.157E-02 0.242E-03
0.218E+03 0.159E+03 0.158E+02 -.269E+03 -.177E+03 -.654E+01 0.506E+02 0.186E+02 -.931E+01 -.238E-03 0.256E-02 -.256E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 -.142E-02 -.501E-03 0.364E-03
0.113E+03 -.983E+02 -.968E+02 -.122E+03 0.126E+03 0.130E+03 0.840E+01 -.276E+02 -.331E+02 0.103E-02 0.158E-02 0.694E-02
0.218E+03 0.530E+02 -.135E+03 -.244E+03 -.635E+02 0.181E+03 0.254E+02 0.105E+02 -.455E+02 0.415E-03 0.108E-02 0.589E-03
-.226E+03 0.104E+03 0.314E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.372E+02 -.190E-02 -.187E-03 0.602E-03
0.884E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.315E+03 0.240E+02 -.269E+02 -.412E+02 0.150E-02 -.127E-02 0.170E-02
-.105E+02 0.831E+02 0.275E+03 0.172E+02 -.826E+02 -.331E+03 -.676E+01 -.476E+00 0.559E+02 0.440E-02 -.451E-03 -.112E-04
-.104E+02 -.422E+02 0.212E+01 0.106E+02 0.478E+02 -.438E+01 -.207E+00 -.555E+01 0.227E+01 -.298E-03 0.494E-03 0.654E-05
-.433E+01 0.563E+02 -.475E+02 0.382E+01 -.617E+02 0.499E+02 0.511E+00 0.535E+01 -.244E+01 -.631E-03 0.182E-03 -.182E-03
-.422E+02 -.142E+02 0.544E+02 0.456E+02 0.157E+02 -.590E+02 -.340E+01 -.148E+01 0.455E+01 -.759E-03 -.529E-03 0.954E-04
-.242E+02 -.426E+02 0.187E+02 0.281E+02 0.470E+02 -.182E+02 -.384E+01 -.440E+01 -.438E+00 -.112E-02 -.124E-02 0.421E-03
0.608E+02 0.206E+02 -.199E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.114E+01 -.435E+01 -.148E-03 -.218E-03 -.419E-03
0.564E+02 0.469E+02 -.267E+01 -.603E+02 -.512E+02 0.212E+01 0.393E+01 0.427E+01 0.546E+00 -.130E-04 0.418E-03 -.159E-03
-.347E+02 0.257E+02 0.194E+02 0.383E+02 -.300E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 -.146E-03 -.377E-03 0.435E-03
-.639E+02 -.502E+01 -.128E+01 0.697E+02 0.521E+01 0.183E+01 -.584E+01 -.186E+00 -.543E+00 -.182E-05 -.286E-03 0.206E-03
0.288E+02 -.352E+02 -.112E+02 -.322E+02 0.394E+02 0.135E+02 0.337E+01 -.420E+01 -.226E+01 -.270E-03 -.339E-03 0.149E-05
0.440E+02 0.108E+01 0.173E+02 -.498E+02 -.190E+01 -.173E+02 0.579E+01 0.818E+00 0.656E-02 -.332E-03 -.118E-03 0.292E-03
0.399E+02 -.227E+02 0.227E+01 -.440E+02 0.261E+02 -.481E+01 0.416E+01 -.335E+01 0.254E+01 -.104E-03 0.389E-03 -.230E-03
-.237E+02 0.310E+02 -.249E+02 0.279E+02 -.343E+02 0.274E+02 -.427E+01 0.329E+01 -.251E+01 0.736E-03 0.125E-03 -.920E-04
-.251E+01 0.382E+02 -.615E+02 0.264E+01 -.427E+02 0.654E+02 -.134E+00 0.449E+01 -.397E+01 0.370E-03 0.293E-04 -.344E-03
-.432E+02 0.233E+02 -.558E+02 0.472E+02 -.236E+02 0.600E+02 -.408E+01 0.247E+00 -.415E+01 0.141E-03 0.659E-03 -.711E-03
0.324E+02 -.248E+02 0.332E+02 -.327E+02 0.296E+02 -.369E+02 0.277E+00 -.470E+01 0.371E+01 0.485E-03 -.488E-03 0.549E-03
0.404E+02 -.271E+02 0.347E+02 -.448E+02 0.277E+02 -.387E+02 0.437E+01 -.593E+00 0.393E+01 0.360E-03 -.265E-03 0.379E-03
-.562E+02 0.217E+01 0.157E+02 0.605E+02 -.354E+01 -.194E+02 -.434E+01 0.137E+01 0.369E+01 -.854E-03 -.224E-03 0.138E-03
-.711E+02 -.904E+01 -.117E+02 0.767E+02 0.924E+01 0.134E+02 -.561E+01 -.200E+00 -.165E+01 -.992E-03 -.711E-03 -.119E-03
0.452E+02 -.285E+02 -.233E+02 -.495E+02 0.301E+02 0.268E+02 0.432E+01 -.157E+01 -.356E+01 0.120E-02 -.133E-03 -.239E-03
0.751E+02 -.191E+01 0.970E+01 -.807E+02 0.153E+01 -.114E+02 0.559E+01 0.378E+00 0.167E+01 0.131E-02 -.269E-03 -.608E-03
-.519E+02 -.367E+02 0.303E+02 0.566E+02 0.403E+02 -.306E+02 -.469E+01 -.361E+01 0.282E+00 -.249E-03 -.379E-04 0.276E-03
0.483E+02 0.329E+02 -.623E+01 -.530E+02 -.365E+02 0.647E+01 0.467E+01 0.363E+01 -.240E+00 0.946E-05 -.298E-03 -.835E-05
0.655E+02 0.180E+02 0.124E+02 -.697E+02 -.202E+02 -.162E+02 0.417E+01 0.218E+01 0.374E+01 0.111E-02 0.175E-03 0.132E-03
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.235E+00 -.155E+01 0.137E-02 0.260E-03 -.359E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 -.485E-03 -.181E-03 -.192E-03
-.711E+02 -.827E+01 -.314E+02 0.768E+02 0.802E+01 0.301E+02 -.576E+01 0.237E+00 0.133E+01 -.770E-03 -.290E-03 -.317E-03
0.118E+02 -.692E+01 0.420E+02 -.111E+02 0.720E+01 -.479E+02 -.734E+00 -.287E+00 0.589E+01 0.100E-02 0.306E-03 0.161E-03
0.484E+02 -.339E+02 0.470E+02 -.522E+02 0.367E+02 -.503E+02 0.384E+01 -.282E+01 0.332E+01 0.667E-03 0.409E-03 0.786E-04
-.182E+01 0.146E+02 -.592E+02 0.137E+01 -.144E+02 0.649E+02 0.446E+00 -.221E+00 -.568E+01 0.267E-03 0.197E-03 -.658E-05
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 0.399E-03 0.220E-03 0.854E-04
-.402E+02 -.250E+02 -.962E+01 0.449E+02 0.286E+02 0.972E+01 -.473E+01 -.359E+01 -.942E-01 0.548E-04 0.427E-04 0.144E-03
0.556E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.487E+01 0.336E+01 0.981E-01 -.289E-04 0.287E-03 -.890E-04
0.413E+02 0.309E+02 0.387E+02 -.446E+02 -.353E+02 -.411E+02 0.323E+01 0.444E+01 0.244E+01 0.173E-03 0.312E-03 0.189E-03
0.478E+02 0.295E+02 0.112E+02 -.537E+02 -.296E+02 -.120E+02 0.589E+01 0.390E-01 0.821E+00 0.124E-03 0.247E-03 0.420E-03
-.457E+02 -.329E+02 -.478E+02 0.485E+02 0.372E+02 0.506E+02 -.281E+01 -.426E+01 -.280E+01 -.642E-03 -.341E-03 -.492E-03
-.680E+02 -.677E+01 -.523E+02 0.737E+02 0.609E+01 0.539E+02 -.575E+01 0.668E+00 -.155E+01 -.199E-03 0.128E-04 0.772E-04
0.629E+01 -.261E+02 -.577E+02 -.800E+01 0.278E+02 0.629E+02 0.170E+01 -.164E+01 -.519E+01 -.616E-03 -.116E-03 0.347E-03
0.732E+02 0.115E+02 -.207E+00 -.790E+02 -.123E+02 0.135E+01 0.574E+01 0.799E+00 -.114E+01 -.206E-04 -.244E-03 0.174E-03
-.337E+02 -.271E+02 0.653E+02 0.353E+02 0.296E+02 -.705E+02 -.152E+01 -.249E+01 0.516E+01 -.127E-03 0.600E-04 -.140E-03
-.411E+02 -.186E+02 0.139E+02 0.468E+02 0.197E+02 -.148E+02 -.577E+01 -.111E+01 0.985E+00 -.180E-03 -.416E-04 -.317E-04
-.405E+02 0.217E+02 0.636E+02 0.428E+02 -.231E+02 -.688E+02 -.230E+01 0.135E+01 0.526E+01 0.248E-03 0.147E-05 -.155E-04
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.201E-04 0.204E-03 0.100E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.514E-01 0.504E+01 0.300E+01 0.248E-05 -.926E-03 -.558E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.660E+02 0.354E+01 0.621E+00 0.463E+01 -.289E-03 -.174E-02 -.107E-02
0.964E-02 -.462E+02 -.372E+02 -.123E+00 0.513E+02 0.401E+02 0.118E+00 -.507E+01 -.295E+01 0.874E-03 0.581E-03 0.118E-02
-.276E+02 -.339E+02 -.468E+02 0.309E+02 0.343E+02 0.516E+02 -.335E+01 -.463E+00 -.477E+01 0.648E-03 -.154E-03 0.605E-03
0.377E+02 -.162E+02 -.447E+02 -.398E+02 0.176E+02 0.500E+02 0.207E+01 -.137E+01 -.535E+01 -.132E-02 0.890E-03 0.992E-03
0.438E+02 -.295E+02 -.180E+02 -.486E+02 0.326E+02 0.184E+02 0.483E+01 -.310E+01 -.426E+00 -.102E-02 0.388E-03 0.654E-04
-.142E+02 0.261E+02 0.247E+02 0.164E+02 -.277E+02 -.298E+02 -.221E+01 0.152E+01 0.507E+01 0.489E-03 -.389E-03 -.107E-02
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.463E+00 0.144E-02 -.717E-03 -.127E-02
0.560E+02 0.243E+01 0.320E+02 -.616E+02 -.430E+01 -.363E+02 0.558E+01 0.185E+01 0.433E+01 -.410E-03 0.631E-04 0.218E-03
0.934E+01 -.179E+02 0.175E+02 -.123E+02 0.197E+02 -.223E+02 0.292E+01 -.181E+01 0.486E+01 -.923E-03 0.258E-03 -.134E-02
-----------------------------------------------------------------------------------------------
0.804E+01 0.473E+01 0.607E+02 0.302E-12 0.180E-11 -.451E-12 -.809E+01 -.476E+01 -.606E+02 0.185E-01 -.119E-01 0.788E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60691 6.01909 11.88807 0.006837 0.017759 -0.008089
0.29937 6.71956 12.48842 0.022182 -0.006015 0.019163
0.38426 7.99438 11.91091 0.012072 0.013996 0.004483
12.77621 8.10944 10.87836 0.006022 -0.013521 0.009159
1.30605 8.93839 12.34815 0.006081 0.006030 0.003739
2.11908 8.52363 13.39655 -0.005991 0.007162 -0.012603
2.04674 7.20696 0.48652 -0.001400 -0.006676 0.007982
1.14119 6.25319 0.03775 -0.013118 -0.003070 -0.005009
2.89625 7.17860 1.70537 -0.002225 -0.008218 -0.002085
3.01235 9.32150 0.76671 -0.006906 -0.008604 -0.005787
3.65620 9.07726 3.13469 -0.006235 0.003493 0.011222
4.59179 10.10015 3.27488 0.014105 0.012882 -0.006744
4.67800 10.81522 4.47104 0.018060 0.013684 -0.011632
3.82241 10.48873 5.52058 -0.001233 0.007101 0.012999
2.89309 9.44849 5.38924 -0.017043 0.001026 0.022147
2.81028 8.74393 4.20205 -0.007566 -0.005260 -0.008132
4.46776 12.29436 7.04227 0.003704 0.020987 0.007470
5.85652 12.39714 7.07816 -0.008837 0.005305 0.003151
6.43707 0.05380 7.62526 -0.008489 0.009893 0.006365
5.62695 1.06098 8.15442 0.006834 -0.003731 -0.003023
4.23401 0.96436 8.07552 0.006104 0.004329 0.003021
3.66070 13.31518 7.53400 0.012424 -0.009964 -0.002579
7.18220 2.08696 9.85309 -0.009479 -0.000839 -0.003627
7.30105 3.45725 10.42355 0.009986 -0.003520 0.011767
6.34064 4.27059 9.81493 -0.010061 0.007799 -0.003958
5.65342 3.47268 8.77628 0.007850 -0.003801 0.003093
6.13494 5.60093 10.16968 0.006204 -0.006665 -0.003426
7.00933 6.08437 11.13530 -0.016536 -0.009314 -0.019913
7.98949 5.27830 11.71920 0.010480 -0.021404 0.000837
8.16013 3.93402 11.40797 -0.005683 0.003338 -0.002959
8.84291 6.13081 12.57367 -0.009707 0.019097 0.000688
7.20072 7.47679 11.62171 0.016333 0.000459 0.011201
9.26167 8.58997 12.57174 0.017937 0.009316 0.007989
10.26361 8.49885 0.07673 0.000838 -0.013089 0.012571
11.25320 9.47251 0.11088 0.005336 -0.006987 0.009176
11.22506 10.56288 12.67587 0.006165 0.002706 -0.003329
10.19142 10.66528 11.74523 0.002299 0.004302 -0.011042
9.21202 9.67891 11.68672 -0.004185 0.003616 -0.013496
12.58101 11.97170 0.45881 0.001684 -0.000373 -0.007011
0.45003 12.10495 0.83411 -0.004325 -0.001880 0.001413
0.76864 12.50623 2.13755 0.003911 -0.000803 0.004339
13.20948 12.80833 3.03024 -0.007867 -0.000885 0.001818
11.87549 12.78186 2.59961 -0.000098 0.001101 0.003600
11.55641 12.35016 1.32846 -0.006382 -0.004957 -0.004925
12.55620 12.33494 5.32740 0.003208 0.016010 0.001069
12.61005 13.05270 6.60661 -0.011203 0.001679 0.007730
0.19316 0.50166 6.50579 0.008164 0.002406 -0.009224
0.67630 0.54925 5.07977 0.006173 0.000153 0.007972
0.61425 1.19307 7.63957 -0.003037 -0.003955 -0.004912
13.31747 0.99030 8.79114 -0.003789 -0.018099 -0.012864
12.15251 0.22766 8.76738 -0.004808 -0.003616 -0.002287
11.78660 12.91426 7.71304 0.010553 -0.003397 -0.012304
11.45628 0.33579 10.06225 0.001024 -0.006491 -0.005612
0.04943 1.51330 10.20720 -0.006370 0.023570 0.007824
11.92222 1.50098 12.22161 -0.005728 0.003992 0.007627
10.57224 1.51649 12.62047 0.007086 -0.003293 -0.007313
10.20748 1.93213 0.41805 -0.000142 -0.000473 0.002976
11.17864 2.39921 1.30545 -0.001661 -0.001926 -0.008366
12.52422 2.36337 0.93042 -0.016794 -0.001788 0.005031
12.89643 1.92323 13.14607 0.003866 -0.005828 -0.003914
9.78435 3.39472 3.06919 0.001586 -0.001226 -0.005688
8.83259 4.03861 2.27119 -0.001170 -0.000041 -0.004754
7.76878 4.72308 2.86619 -0.014613 0.008157 -0.005338
7.64290 4.76858 4.25321 -0.001904 -0.004392 0.002694
8.58960 4.10625 5.04814 -0.004810 0.003971 0.016377
9.64824 3.42011 4.46570 0.011585 -0.004895 0.000691
5.40749 5.39584 5.42325 -0.006768 -0.014345 -0.011167
5.13346 6.53593 6.37250 -0.007553 0.001989 0.004145
6.24441 7.38787 6.36390 -0.004951 0.006770 0.002762
7.18760 6.89914 5.33542 0.014641 0.000287 -0.020926
6.39206 8.46840 7.23057 -0.012016 0.000234 0.010780
5.32208 8.67822 8.08925 0.005779 0.002456 -0.003188
4.16664 7.89532 8.04879 -0.003377 -0.002454 0.000877
4.03987 6.79147 7.20182 0.008387 0.004284 -0.009350
3.16561 8.52098 8.96015 -0.015186 -0.007240 0.003363
5.12533 9.77766 9.06460 0.007440 0.007430 0.001216
3.06344 10.80995 10.03705 0.004913 0.007757 0.004514
1.69919 10.96541 9.76746 0.002111 0.005496 0.000628
1.03058 12.13357 10.12414 -0.003768 -0.006908 -0.000832
1.73493 13.21165 10.66785 -0.004413 -0.006207 -0.003230
3.06558 13.01396 11.05250 -0.007368 -0.002905 0.000111
3.72262 11.81729 10.76411 -0.004748 0.001947 0.001299
1.49476 3.66719 10.06335 0.002876 -0.008326 0.012006
0.09633 3.08730 10.21720 0.005844 0.001173 -0.010260
12.57010 3.61281 9.23167 0.009618 -0.002471 0.002042
12.96734 4.32207 8.15036 0.010090 -0.007704 0.003397
0.90490 4.54882 7.87095 -0.000818 -0.015496 0.012994
1.86171 4.20722 8.76389 0.000113 0.001423 -0.013259
11.08079 5.88375 7.94619 0.000630 0.003487 -0.008552
10.87339 7.01100 7.03278 0.009933 -0.015149 -0.015150
11.51580 6.72657 5.81817 -0.008242 0.001289 0.015865
12.30068 5.48076 6.00183 0.002005 0.000580 -0.007112
11.39097 7.55371 4.70488 0.002830 -0.010531 -0.002307
10.63575 8.70064 4.92354 -0.011314 0.011282 0.003201
10.11593 9.03184 6.17707 0.000220 -0.008314 -0.010102
10.19231 8.19366 7.27700 -0.005098 0.018352 -0.001222
9.33868 10.27884 6.05484 -0.001273 -0.004574 0.001511
10.10034 9.68474 3.94661 0.001338 -0.007214 0.014991
8.61725 11.71038 4.17447 -0.006167 0.005560 0.006375
7.82066 11.59593 3.03094 0.004277 0.018847 0.022398
7.02485 12.66681 2.62417 0.008742 0.006857 0.014288
7.03064 0.38180 3.34002 0.008045 -0.001278 0.002508
7.87133 0.50884 4.45163 -0.005085 -0.016382 -0.017408
8.66619 12.91886 4.88131 -0.014168 0.006295 -0.012425
5.58104 1.73746 1.94645 -0.004957 0.002940 -0.006080
4.39257 2.46559 2.05265 0.013499 -0.004408 -0.014759
3.74946 2.87409 0.88686 0.008693 -0.002390 0.011580
4.27307 2.58353 13.10221 -0.011233 0.004522 0.000414
5.45743 1.85178 13.02063 0.000569 -0.000072 0.004114
6.13173 1.41886 0.70288 -0.011235 0.008468 0.010111
12.06588 6.91249 10.97228 -0.005767 -0.014178 0.002223
3.39277 8.49818 1.86199 0.017162 0.013226 0.023621
6.18684 2.17225 8.84393 -0.009924 -0.009122 -0.009038
8.40407 7.46831 12.37370 0.004025 0.009673 0.001973
13.38834 13.02871 4.42905 -0.002586 -0.007434 0.010351
12.28188 1.07722 10.90720 0.015861 -0.001061 -0.004019
6.72009 5.64710 4.91483 -0.002548 -0.006643 -0.007651
3.76738 9.68754 9.49856 0.006876 -0.011607 -0.005368
12.04532 5.04737 7.34708 -0.009983 0.009197 -0.011153
9.31292 10.59415 4.69280 0.007486 -0.020163 0.011863
3.78393 11.12223 6.73869 0.000299 -0.014190 -0.010335
12.18581 4.89571 12.13087 -0.013710 -0.019140 -0.000924
12.53253 9.01473 10.09281 0.000851 -0.007493 0.008269
3.09885 6.24961 2.47224 -0.008553 0.004890 -0.000478
3.31950 10.49416 0.62363 0.009938 0.018524 0.006821
12.25513 11.50812 12.67371 -0.009984 -0.010264 0.005557
7.76393 1.07237 10.19555 -0.000352 -0.009453 0.007378
4.79617 3.84869 7.98846 0.001824 -0.003318 -0.002696
9.76143 5.76905 13.29133 0.009401 0.006489 0.000673
6.48616 8.44588 11.41434 0.003801 0.008155 -0.006381
10.93031 2.77732 2.61777 -0.009538 0.010041 0.007099
11.94563 11.30151 5.08995 -0.006723 -0.014404 -0.007336
1.50806 1.28136 4.57577 0.002088 0.003045 0.003563
10.34471 13.34785 10.34502 -0.002401 -0.002103 -0.008651
2.25633 3.74438 11.03403 0.006491 -0.001206 -0.009779
1.23404 1.02911 10.84364 0.009813 -0.012612 0.007825
4.70528 4.45000 5.13245 0.009238 0.001842 -0.005837
8.18250 7.45907 4.89509 -0.012996 -0.010859 0.010242
2.02672 8.12118 9.17413 0.010810 -0.002212 -0.006004
5.93963 10.61563 9.40548 -0.012903 0.001128 -0.000857
6.20193 1.45261 3.14926 -0.004978 0.017481 -0.000681
10.53318 5.67747 9.02793 -0.001633 0.008864 -0.004750
13.05026 4.91931 5.22230 0.000441 -0.009709 -0.000255
8.78102 10.89326 6.96073 -0.009380 0.015272 0.016585
10.23681 9.70456 2.73825 0.010208 -0.008571 -0.008287
1.34607 9.94622 11.94068 0.003107 -0.003343 0.004482
1.04822 5.26607 0.49122 -0.004260 -0.000149 0.003218
5.23006 10.36797 2.43525 -0.007433 -0.005812 0.003109
5.39045 11.63292 4.56356 -0.000994 0.001853 0.003491
2.21431 9.23017 6.21462 0.008989 0.018358 -0.001342
2.06914 7.95223 4.09063 0.004537 0.013062 -0.001421
6.50261 11.59313 6.73167 -0.009198 0.009719 -0.000922
7.52095 0.10779 7.71495 -0.004126 0.006827 0.007648
3.60671 1.74342 8.50303 0.013660 -0.001612 0.002869
2.58303 13.17233 7.52867 0.004946 0.000881 -0.006991
5.37166 6.21928 9.70008 0.004175 0.001204 -0.003643
8.93828 3.32583 11.86919 -0.001007 0.001363 0.002398
10.28599 7.68895 0.79806 -0.004613 0.000205 -0.006209
12.02732 9.42631 0.87539 -0.004256 0.000112 0.002844
10.14784 11.51378 11.06571 0.005753 0.008129 -0.005497
8.41188 9.76926 10.95264 0.009511 -0.004927 -0.003634
1.24855 11.84608 0.13861 -0.005949 -0.002616 0.003248
1.81162 12.54137 2.45346 0.002982 -0.000039 0.010094
11.07689 13.07701 3.27987 0.007868 -0.000400 0.002141
10.51661 12.28116 1.01141 0.008925 -0.000838 0.002098
1.47921 1.85395 7.60471 -0.000386 -0.002890 0.010522
10.92515 12.24462 7.74684 -0.002032 0.007922 -0.002348
9.80465 1.14203 11.94553 0.002584 -0.001858 -0.002464
9.15922 1.89331 0.71285 -0.000769 0.002948 0.001812
13.28463 2.68266 1.64496 -0.005253 0.000087 0.004842
0.48423 1.88468 12.89264 -0.002109 -0.005899 -0.001862
8.95818 4.07343 1.19248 -0.002938 -0.000846 -0.004076
7.05083 5.25625 2.24114 -0.005314 0.003301 0.005784
8.50376 4.15236 6.13655 -0.002191 0.004622 -0.009524
10.39787 2.91640 5.07821 0.001019 0.001536 -0.008911
7.26723 9.11792 7.23928 -0.006048 -0.000651 0.001179
3.14268 6.17651 7.18471 0.004399 -0.002044 -0.006911
1.12311 10.16537 9.30967 0.000563 0.002621 -0.003170
13.43136 12.15622 9.96574 0.005623 0.005253 -0.000157
3.59463 0.34415 11.53680 -0.001884 -0.008887 -0.005837
4.76249 11.69790 11.05678 -0.007733 -0.008205 -0.009451
13.23670 3.38203 11.22808 0.000994 0.013852 0.008751
11.51393 3.44662 9.43687 -0.011337 -0.005477 0.003332
1.17598 5.02656 6.92945 0.003179 -0.000284 -0.012293
2.91384 4.42391 8.58497 0.004632 -0.001198 -0.005271
11.82044 7.30473 3.73400 0.002758 -0.005602 0.001014
9.74159 8.43778 8.23934 0.001405 -0.000062 -0.000158
7.79924 10.65697 2.47835 -0.004533 0.003985 -0.000333
6.36727 12.55355 1.76379 -0.002074 0.000150 0.000560
7.85550 1.44524 5.00546 0.005568 -0.000415 0.001276
9.29885 13.00786 5.76217 -0.003379 0.012491 -0.001261
4.00771 2.71430 3.04270 -0.004304 0.008990 -0.002337
2.83077 3.45810 0.96332 0.005023 -0.003239 0.000620
5.87466 1.57317 12.05258 -0.007540 -0.001730 0.005324
7.06880 0.86943 0.62694 0.004050 -0.001440 -0.006551
11.28397 6.65882 10.36078 -0.012832 -0.011822 -0.009651
3.75247 2.90584 12.20277 -0.004563 -0.000949 -0.001593
-----------------------------------------------------------------------------------
total drift: -0.031462 -0.040569 0.043105
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4919585611 eV
energy without entropy= -1428.5405446473 energy(sigma->0) = -1428.50815392
d Force = 0.1795243E-03[ 0.247E-04, 0.334E-03] d Energy = 0.2031729E-03-0.236E-04
d Force =-0.5113784E+00[-0.512E+00,-0.511E+00] d Ewald =-0.5113785E+00 0.984E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2833144E-03 (-0.8912250E-02)
number of electron 692.0000044 magnetization
augmentation part 29.5078388 magnetization
free energy = -0.142849224206E+04 energy without entropy= -0.142854083584E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1520731E-03 (-0.1926316E-03)
number of electron 692.0000044 magnetization
augmentation part 29.5075284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
0.9545
free energy = -0.142849239413E+04 energy without entropy= -0.142854102485E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1068242E-04 (-0.4939198E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5075678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
0.9594 2.0190
free energy = -0.142849238345E+04 energy without entropy= -0.142854099889E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4692338E-06 (-0.2875406E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5075678 magnetization
free energy = -0.142849238392E+04 energy without entropy= -0.142854103817E+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 -57.1275 2 -55.2133 3 -55.2312 4 -57.1494 5 -55.0727
6 -55.2787 7 -55.2970 8 -55.1814 9 -57.2216 10 -57.2412
11 -55.3379 12 -54.4194 13 -54.3003 14 -55.8545 15 -54.3565
16 -54.4710 17 -55.6694 18 -54.2467 19 -54.3453 20 -55.3932
21 -54.3972 22 -54.2335 23 -57.4068 24 -55.5169 25 -55.5148
26 -57.4533 27 -55.4174 28 -55.5236 29 -55.4872 30 -55.3341
31 -57.3829 32 -57.4344 33 -55.3039 34 -54.1076 35 -54.0580
36 -55.4153 37 -53.8648 38 -54.1277 39 -55.5607 40 -54.1275
41 -54.2960 42 -55.2465 43 -54.2552 44 -54.1129 45 -57.2956
46 -55.3202 47 -55.4013 48 -57.2886 49 -55.2704 50 -55.4754
51 -55.2419 52 -55.1881 53 -56.9285 54 -57.4855 55 -55.3646
56 -54.1940 57 -54.2821 58 -55.6916 59 -54.1684 60 -54.2634
61 -55.9718 62 -54.3740 63 -54.5515 64 -55.3982 65 -54.6566
66 -54.5001 67 -57.2071 68 -55.3814 69 -55.3799 70 -57.2681
71 -55.2200 72 -55.3239 73 -55.3700 74 -55.3028 75 -57.3106
76 -57.1600 77 -55.2992 78 -54.1594 79 -54.2126 80 -55.7407
81 -54.1278 82 -54.1789 83 -56.4349 84 -55.0073 85 -55.0030
86 -56.0187 87 -55.1672 88 -54.6044 89 -57.8520 90 -55.5847
91 -55.5895 92 -57.6981 93 -55.3969 94 -55.4248 95 -55.4060
96 -55.3874 97 -57.3329 98 -57.2763 99 -55.4336 100 -54.5329
101 -54.4209 102 -55.8512 103 -54.3045 104 -54.5088 105 -55.4523
106 -53.7821 107 -53.8435 108 -53.6407 109 -53.9724 110 -54.0386
111 -70.2527 112 -70.5995 113 -70.8916 114 -70.8511 115 -70.6757
116 -70.5504 117 -70.5812 118 -70.6816 119 -71.1674 120 -70.7851
121 -77.2450 122 -75.8204 123 -75.7947 124 -75.9219 125 -75.9783
126 -76.8416 127 -76.0784 128 -76.1747 129 -76.1253 130 -76.1387
131 -77.2879 132 -76.0756 133 -75.9230 134 -75.5110 135 -75.7427
136 -77.1824 137 -75.8376 138 -76.0035 139 -75.9968 140 -75.8674
141 -77.1236 142 -76.6771 143 -76.4230 144 -76.0496 145 -75.9683
146 -37.9312 147 -38.0866 148 -37.6037 149 -37.6153 150 -37.7356
151 -37.7458 152 -37.4603 153 -37.4900 154 -37.7315 155 -37.6310
156 -38.3881 157 -38.1936 158 -37.2660 159 -37.3940 160 -36.9399
161 -37.2606 162 -37.3151 163 -37.4063 164 -37.5600 165 -37.4208
166 -38.2674 167 -38.0986 168 -37.2293 169 -37.7037 170 -37.3956
171 -37.4222 172 -37.6068 173 -37.7079 174 -38.0156 175 -37.8497
176 -38.1578 177 -38.2488 178 -37.2538 179 -37.6619 180 -37.3604
181 -37.1867 182 -37.8530 183 -38.0919 184 -38.1715 185 -37.7282
186 -38.3166 187 -38.3520 188 -37.6919 189 -37.7367 190 -37.5873
191 -37.8025 192 -36.8747 193 -37.0341 194 -37.3302 195 -37.5690
196 -39.8373 197 -36.8019
E-fermi : -0.3759 XC(G=0): -7.3709 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9683 2.00000
2 -22.6584 2.00000
3 -22.6278 2.00000
4 -22.6047 2.00000
5 -22.5925 2.00000
6 -22.5543 2.00000
7 -22.5530 2.00000
8 -22.5205 2.00000
9 -22.4418 2.00000
10 -22.4232 2.00000
11 -22.3790 2.00000
12 -22.3734 2.00000
13 -22.3324 2.00000
14 -22.2515 2.00000
15 -22.2002 2.00000
16 -22.0836 2.00000
17 -22.0660 2.00000
18 -21.9603 2.00000
19 -21.9110 2.00000
20 -21.8699 2.00000
21 -21.8627 2.00000
22 -21.8438 2.00000
23 -21.7765 2.00000
24 -21.7163 2.00000
25 -21.4794 2.00000
26 -20.2612 2.00000
27 -19.9249 2.00000
28 -19.8651 2.00000
29 -19.8615 2.00000
30 -19.7490 2.00000
31 -19.7105 2.00000
32 -19.7088 2.00000
33 -19.6733 2.00000
34 -19.6318 2.00000
35 -19.3604 2.00000
36 -18.1480 2.00000
37 -18.0786 2.00000
38 -17.9468 2.00000
39 -17.9119 2.00000
40 -17.7265 2.00000
41 -17.2669 2.00000
42 -17.1105 2.00000
43 -17.0915 2.00000
44 -16.9576 2.00000
45 -16.8805 2.00000
46 -16.8219 2.00000
47 -16.7451 2.00000
48 -16.6668 2.00000
49 -16.5675 2.00000
50 -16.3883 2.00000
51 -16.0031 2.00000
52 -15.9317 2.00000
53 -15.8392 2.00000
54 -15.7312 2.00000
55 -15.5994 2.00000
56 -15.3405 2.00000
57 -15.2594 2.00000
58 -15.2279 2.00000
59 -15.0492 2.00000
60 -14.9808 2.00000
61 -14.9641 2.00000
62 -14.7620 2.00000
63 -14.7320 2.00000
64 -14.7006 2.00000
65 -14.4001 2.00000
66 -14.3235 2.00000
67 -14.2681 2.00000
68 -14.1968 2.00000
69 -14.1761 2.00000
70 -14.1525 2.00000
71 -14.0622 2.00000
72 -14.0073 2.00000
73 -13.9640 2.00000
74 -13.9506 2.00000
75 -13.9026 2.00000
76 -13.8428 2.00000
77 -13.6927 2.00000
78 -13.6303 2.00000
79 -13.4709 2.00000
80 -13.3643 2.00000
81 -13.0203 2.00000
82 -12.8986 2.00000
83 -12.8692 2.00000
84 -12.7616 2.00000
85 -12.6391 2.00000
86 -12.5430 2.00000
87 -12.5282 2.00000
88 -12.4816 2.00000
89 -12.4254 2.00000
90 -12.2643 2.00000
91 -12.1530 2.00000
92 -11.9846 2.00000
93 -11.9406 2.00000
94 -11.7206 2.00000
95 -11.6801 2.00000
96 -11.5982 2.00000
97 -11.4449 2.00000
98 -11.4293 2.00000
99 -11.3034 2.00000
100 -11.1810 2.00000
101 -11.1452 2.00000
102 -11.0496 2.00000
103 -11.0220 2.00000
104 -10.9739 2.00000
105 -10.9505 2.00000
106 -10.8750 2.00000
107 -10.8126 2.00000
108 -10.6667 2.00000
109 -10.6243 2.00000
110 -10.5498 2.00000
111 -10.5288 2.00000
112 -10.5035 2.00000
113 -10.3986 2.00000
114 -10.3543 2.00000
115 -10.3131 2.00000
116 -10.2494 2.00000
117 -10.2455 2.00000
118 -10.1769 2.00000
119 -10.1628 2.00000
120 -10.0777 2.00000
121 -10.0362 2.00000
122 -9.9832 2.00000
123 -9.8988 2.00000
124 -9.7781 2.00000
125 -9.6899 2.00000
126 -9.5515 2.00000
127 -9.4502 2.00000
128 -9.3971 2.00000
129 -9.3081 2.00000
130 -9.1970 2.00000
131 -9.1541 2.00000
132 -9.0966 2.00000
133 -9.0764 2.00000
134 -9.0221 2.00000
135 -8.9263 2.00000
136 -8.8393 2.00000
137 -8.7943 2.00000
138 -8.7795 2.00000
139 -8.7626 2.00000
140 -8.6849 2.00000
141 -8.6724 2.00000
142 -8.4428 2.00000
143 -8.3800 2.00000
144 -8.3253 2.00000
145 -8.2614 2.00000
146 -8.1211 2.00000
147 -8.0831 2.00000
148 -8.0578 2.00000
149 -7.9948 2.00000
150 -7.8822 2.00000
151 -7.8418 2.00000
152 -7.8208 2.00000
153 -7.7739 2.00000
154 -7.7599 2.00000
155 -7.6886 2.00000
156 -7.6463 2.00000
157 -7.6011 2.00000
158 -7.5508 2.00000
159 -7.5075 2.00000
160 -7.4019 2.00000
161 -7.3687 2.00000
162 -7.3204 2.00000
163 -7.2780 2.00000
164 -7.1921 2.00000
165 -7.1734 2.00000
166 -7.1371 2.00000
167 -7.1170 2.00000
168 -7.0998 2.00000
169 -7.0944 2.00000
170 -7.0798 2.00000
171 -7.0296 2.00000
172 -7.0084 2.00000
173 -6.9966 2.00000
174 -6.9774 2.00000
175 -6.9407 2.00000
176 -6.9123 2.00000
177 -6.8866 2.00000
178 -6.8640 2.00000
179 -6.8297 2.00000
180 -6.7978 2.00000
181 -6.7882 2.00000
182 -6.7717 2.00000
183 -6.7222 2.00000
184 -6.7168 2.00000
185 -6.6667 2.00000
186 -6.6628 2.00000
187 -6.6369 2.00000
188 -6.6149 2.00000
189 -6.5663 2.00000
190 -6.5497 2.00000
191 -6.5001 2.00000
192 -6.4549 2.00000
193 -6.4346 2.00000
194 -6.4178 2.00000
195 -6.3749 2.00000
196 -6.3572 2.00000
197 -6.3523 2.00000
198 -6.3320 2.00000
199 -6.3132 2.00000
200 -6.2687 2.00000
201 -6.2481 2.00000
202 -6.2040 2.00000
203 -6.1703 2.00000
204 -6.1575 2.00000
205 -6.1234 2.00000
206 -6.1013 2.00000
207 -6.0838 2.00000
208 -6.0752 2.00000
209 -6.0265 2.00000
210 -6.0007 2.00000
211 -5.9814 2.00000
212 -5.9717 2.00000
213 -5.9268 2.00000
214 -5.9192 2.00000
215 -5.8915 2.00000
216 -5.8841 2.00000
217 -5.8691 2.00000
218 -5.8452 2.00000
219 -5.8266 2.00000
220 -5.8021 2.00000
221 -5.7755 2.00000
222 -5.7469 2.00000
223 -5.7301 2.00000
224 -5.6872 2.00000
225 -5.6683 2.00000
226 -5.6578 2.00000
227 -5.6145 2.00000
228 -5.5935 2.00000
229 -5.5519 2.00000
230 -5.5284 2.00000
231 -5.5075 2.00000
232 -5.4952 2.00000
233 -5.4932 2.00000
234 -5.4376 2.00000
235 -5.4263 2.00000
236 -5.3778 2.00000
237 -5.3545 2.00000
238 -5.3330 2.00000
239 -5.3018 2.00000
240 -5.2827 2.00000
241 -5.2594 2.00000
242 -5.2303 2.00000
243 -5.2174 2.00000
244 -5.1848 2.00000
245 -5.1658 2.00000
246 -5.1539 2.00000
247 -5.0943 2.00000
248 -5.0790 2.00000
249 -5.0684 2.00000
250 -5.0537 2.00000
251 -5.0325 2.00000
252 -4.9860 2.00000
253 -4.9557 2.00000
254 -4.9406 2.00000
255 -4.9117 2.00000
256 -4.8935 2.00000
257 -4.8282 2.00000
258 -4.8179 2.00000
259 -4.7930 2.00000
260 -4.7587 2.00000
261 -4.7446 2.00000
262 -4.7106 2.00000
263 -4.6686 2.00000
264 -4.6161 2.00000
265 -4.6041 2.00000
266 -4.5368 2.00000
267 -4.4648 2.00000
268 -4.3727 2.00000
269 -4.3241 2.00000
270 -4.2910 2.00000
271 -4.2676 2.00000
272 -4.1245 2.00000
273 -4.1179 2.00000
274 -4.0872 2.00000
275 -4.0590 2.00000
276 -3.9691 2.00000
277 -3.9662 2.00000
278 -3.8446 2.00000
279 -3.7891 2.00000
280 -3.6853 2.00000
281 -3.5796 2.00000
282 -3.5380 2.00000
283 -3.4293 2.00000
284 -3.4182 2.00000
285 -3.4001 2.00000
286 -3.3871 2.00000
287 -3.2533 2.00000
288 -3.1116 2.00000
289 -3.0395 2.00000
290 -2.9647 2.00000
291 -2.9118 2.00000
292 -2.8815 2.00000
293 -2.8481 2.00000
294 -2.8463 2.00000
295 -2.8268 2.00000
296 -2.7898 2.00000
297 -2.7599 2.00000
298 -2.7296 2.00000
299 -2.7193 2.00000
300 -2.6575 2.00000
301 -2.6106 2.00000
302 -2.6037 2.00000
303 -2.5778 2.00000
304 -2.5371 2.00000
305 -2.4917 2.00000
306 -2.4706 2.00000
307 -2.4516 2.00000
308 -2.3689 2.00000
309 -2.3552 2.00000
310 -2.3484 2.00000
311 -2.3313 2.00000
312 -2.2980 2.00000
313 -2.2764 2.00000
314 -2.2674 2.00000
315 -2.2110 2.00000
316 -2.1960 2.00000
317 -2.1643 2.00000
318 -2.0538 2.00000
319 -1.9677 2.00000
320 -1.9168 2.00000
321 -1.8749 2.00000
322 -1.8395 2.00000
323 -1.8280 2.00000
324 -1.7928 2.00000
325 -1.7833 2.00000
326 -1.7697 2.00000
327 -1.7531 2.00000
328 -1.7211 2.00000
329 -1.6632 2.00000
330 -1.6228 2.00000
331 -1.6168 2.00000
332 -1.5384 2.00000
333 -1.5263 2.00000
334 -1.4825 2.00000
335 -1.4772 2.00000
336 -1.4469 2.00000
337 -1.4292 2.00000
338 -1.3905 2.00000
339 -1.3729 2.00000
340 -1.2959 2.00000
341 -1.1859 2.00000
342 -0.8766 2.00228
343 -0.7021 2.04331
344 -0.6292 2.07041
345 -0.5334 1.97357
346 -0.5133 1.91043
347 0.5089 -0.00000
348 0.6130 -0.00000
349 0.8109 -0.00000
350 0.8699 -0.00000
351 1.0490 -0.00000
352 1.1755 -0.00000
353 1.6274 -0.00000
354 1.6451 -0.00000
355 1.7945 -0.00000
356 1.8183 -0.00000
357 1.8690 -0.00000
358 1.9364 -0.00000
359 1.9533 -0.00000
360 2.1387 -0.00000
361 2.2009 -0.00000
362 2.7057 -0.00000
363 2.9417 -0.00000
364 3.0368 -0.00000
365 3.0494 -0.00000
366 3.1008 -0.00000
367 3.1920 -0.00000
368 3.2147 -0.00000
369 3.2492 -0.00000
370 3.3304 -0.00000
371 3.3453 -0.00000
372 3.3810 -0.00000
373 3.4091 -0.00000
374 3.4998 -0.00000
375 3.5706 -0.00000
376 3.5740 -0.00000
377 3.6146 -0.00000
378 3.6329 -0.00000
379 3.7144 -0.00000
380 3.8025 -0.00000
381 3.8395 -0.00000
382 4.0145 -0.00000
383 4.0991 -0.00000
384 4.2005 -0.00000
385 4.4275 -0.00000
386 4.5922 -0.00000
387 4.6251 -0.00000
388 4.6569 -0.00000
389 4.6791 -0.00000
390 4.6962 -0.00000
391 4.7503 -0.00000
392 4.7837 -0.00000
393 4.8246 -0.00000
394 4.8487 -0.00000
395 4.8955 -0.00000
396 4.9657 0.00000
397 4.9840 0.00000
398 5.0128 0.00000
399 5.0333 0.00000
400 5.0577 0.00000
401 5.0739 0.00000
402 5.1223 0.00000
403 5.1317 0.00000
404 5.1636 0.00000
405 5.2476 0.00000
406 5.2758 0.00000
407 5.4034 0.00000
408 5.4506 0.00000
409 5.4989 0.00000
410 5.5627 0.00000
411 5.6370 0.00000
412 5.7001 0.00000
413 5.7385 0.00000
414 5.8310 0.00000
415 5.9062 0.00000
416 5.9775 0.00000
417 6.0186 0.00000
418 6.1148 0.00000
419 6.1836 0.00000
420 6.2062 0.00000
421 6.2500 0.00000
422 6.3074 0.00000
423 6.3566 0.00000
424 6.3920 0.00000
425 6.4022 0.00000
426 6.4618 0.00000
427 6.5464 0.00000
428 6.5948 0.00000
429 6.6285 0.00000
430 6.7046 0.00000
431 6.7308 0.00000
432 6.7469 0.00000
433 6.7623 0.00000
434 6.8113 0.00000
435 6.8227 0.00000
436 6.8795 0.00000
437 6.9151 0.00000
438 6.9447 0.00000
439 6.9676 0.00000
440 7.0237 0.00000
441 7.0337 0.00000
442 7.0621 0.00000
443 7.1076 0.00000
444 7.1636 0.00000
445 7.1734 0.00000
446 7.2056 0.00000
447 7.2261 0.00000
448 7.2562 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.453 -0.029 -0.311 -0.106 -0.003 -0.069
-4.356 2.232 0.287 0.051 0.239 0.067 0.003 0.045
-0.453 0.287 1.887 -0.198 0.247 0.204 -0.039 0.035
-0.029 0.051 -0.198 1.397 0.209 -0.039 0.119 0.027
-0.311 0.239 0.247 0.209 1.526 0.035 0.027 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3809.63762 72.90256 -2990.97488 -207.97185 2278.09661 1122.65635
Hartree 6000.10519 9646.18629 6506.59411 -326.10213 1158.03928 209.91152
E(xc) -2772.53885 -2774.43290 -2772.17396 0.97387 5.87686 4.89182
Local -10825.21756-18446.47475-12208.27994 560.44809 -3363.48616 -1252.85227
n-local -1259.98088 -1258.77695 -1257.91905 -8.06550 0.03300 -5.22150
augment 137.05837 139.37528 140.81145 -0.36196 2.29223 0.25040
Kinetic 11610.16982 11705.00819 11662.10191 -17.44376 -83.19808 -75.11317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7424436 -15.9131905 -19.5412564 1.4767654 -2.3462696 4.5231455
in kB -12.9401681 -10.4302873 -12.8083001 0.9679446 -1.5378604 2.9646919
external PRESSURE = -12.0595852 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.136E+02 -.764E+02 0.523E+02 0.147E+02 0.787E+02 -.354E+01 -.114E+01 -.227E+01 -.508E-03 -.200E-02 0.169E-02
-.558E+02 0.705E+02 -.960E+02 0.563E+02 -.711E+02 0.966E+02 -.517E+00 0.650E+00 -.580E+00 -.305E-03 0.347E-03 0.136E-02
-.514E+02 -.251E+02 -.192E+02 0.520E+02 0.262E+02 0.190E+02 -.594E+00 -.105E+01 0.213E+00 -.711E-03 0.607E-03 0.134E-02
-.288E+02 -.330E+01 -.388E+01 0.324E+02 0.415E+01 0.652E+01 -.355E+01 -.861E+00 -.264E+01 0.530E-03 0.315E-03 0.249E-02
-.542E+02 -.757E+02 -.513E+01 0.543E+02 0.791E+02 0.346E+01 -.159E+00 -.339E+01 0.167E+01 -.191E-02 0.404E-03 0.578E-03
-.593E+02 -.762E+01 0.210E+01 0.588E+02 0.810E+01 -.324E+01 0.533E+00 -.471E+00 0.114E+01 -.254E-02 0.379E-03 -.331E-03
-.398E+02 0.109E+03 -.435E+02 0.394E+02 -.111E+03 0.432E+02 0.448E+00 0.108E+01 0.275E+00 -.270E-02 -.417E-03 0.206E-03
-.357E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.125E+03 0.249E+00 0.293E+01 -.118E+01 -.179E-02 0.272E-03 0.202E-03
-.925E+01 0.697E+02 0.271E+02 0.674E+01 -.705E+02 -.305E+02 0.251E+01 0.817E+00 0.347E+01 -.245E-02 -.107E-02 0.863E-03
-.445E+02 0.230E+02 0.219E+02 0.416E+02 -.250E+02 -.247E+02 0.288E+01 0.195E+01 0.287E+01 -.102E-02 0.380E-02 -.430E-03
-.330E+02 0.229E+02 0.856E+01 0.343E+02 -.204E+02 -.302E+01 -.131E+01 -.252E+01 -.553E+01 -.988E-03 0.141E-02 0.981E-04
-.972E+02 -.434E+02 0.117E+03 0.987E+02 0.440E+02 -.118E+03 -.152E+01 -.676E+00 0.128E+01 -.761E-03 0.830E-03 0.772E-04
-.611E+02 -.899E+02 0.922E+02 0.631E+02 0.914E+02 -.928E+02 -.195E+01 -.145E+01 0.604E+00 -.491E-03 -.163E-03 -.143E-02
0.360E+02 -.381E+01 0.101E+03 -.361E+02 0.565E+00 -.108E+03 0.104E+00 0.325E+01 0.673E+01 -.667E-03 -.664E-03 -.341E-02
0.147E+03 0.601E+02 -.528E+01 -.148E+03 -.607E+02 0.634E+01 0.134E+01 0.609E+00 -.105E+01 -.168E-02 -.731E-05 -.101E-02
0.129E+03 0.994E+02 0.470E+01 -.130E+03 -.100E+03 -.468E+01 0.146E+01 0.903E+00 -.154E-01 -.147E-02 0.662E-03 -.735E-03
-.136E+02 -.722E+02 0.716E+02 0.172E+02 0.787E+02 -.698E+02 -.363E+01 -.654E+01 -.172E+01 0.149E-02 0.368E-02 0.475E-03
-.103E+03 0.949E+01 0.629E+02 0.105E+03 -.111E+02 -.632E+02 -.197E+01 0.162E+01 0.280E+00 0.594E-03 0.132E-02 0.600E-03
-.140E+03 -.171E+02 0.231E+02 0.142E+03 0.166E+02 -.234E+02 -.224E+01 0.415E+00 0.326E+00 -.285E-03 0.136E-03 0.673E-03
-.264E+02 -.232E+01 0.363E+02 0.239E+02 -.304E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 -.244E-03 -.309E-03 0.624E-03
0.620E+02 -.837E+02 0.127E+02 -.635E+02 0.846E+02 -.120E+02 0.143E+01 -.826E+00 -.726E+00 0.128E-03 0.251E-04 0.204E-03
0.913E+02 -.600E+02 0.643E+02 -.933E+02 0.600E+02 -.644E+02 0.200E+01 -.533E-01 0.591E-01 0.146E-03 0.168E-02 0.365E-03
-.338E+02 -.164E+02 -.254E+02 0.348E+02 0.200E+02 0.277E+02 -.926E+00 -.354E+01 -.232E+01 -.673E-04 -.125E-02 0.449E-03
-.428E+02 0.289E+02 -.463E+02 0.438E+02 -.289E+02 0.472E+02 -.961E+00 -.433E-01 -.914E+00 0.384E-03 0.525E-03 0.887E-04
0.347E+02 -.468E+02 -.107E+02 -.352E+02 0.479E+02 0.111E+02 0.467E+00 -.110E+01 -.338E+00 0.699E-03 0.161E-03 -.137E-03
-.295E+02 -.306E+02 -.224E+02 0.310E+02 0.335E+02 0.254E+02 -.156E+01 -.296E+01 -.297E+01 0.446E-03 -.593E-03 0.607E-03
0.106E+03 -.645E+02 -.283E+01 -.109E+03 0.663E+02 0.155E+01 0.232E+01 -.179E+01 0.127E+01 0.909E-03 -.525E-03 -.874E-03
0.984E+02 -.194E+02 -.290E+02 -.993E+02 0.194E+02 0.282E+02 0.892E+00 0.696E-02 0.760E+00 0.135E-02 -.478E-03 -.134E-02
0.291E+02 0.524E+02 -.660E+02 -.287E+02 -.537E+02 0.658E+02 -.388E+00 0.125E+01 0.127E+00 0.156E-02 -.406E-03 -.782E-03
-.469E+02 0.830E+02 -.776E+02 0.494E+02 -.852E+02 0.793E+02 -.248E+01 0.215E+01 -.169E+01 0.880E-03 0.123E-03 -.296E-03
0.828E+02 0.255E+02 -.412E+02 -.849E+02 -.285E+02 0.387E+02 0.204E+01 0.299E+01 0.249E+01 0.231E-02 0.803E-03 -.328E-03
0.645E+02 0.179E+02 -.502E+02 -.657E+02 -.217E+02 0.485E+02 0.126E+01 0.373E+01 0.174E+01 0.247E-02 0.597E-03 -.766E-03
0.789E+02 -.554E+02 -.595E+02 -.747E+02 0.609E+02 0.604E+02 -.415E+01 -.549E+01 -.877E+00 0.197E-02 0.357E-03 -.781E-03
0.270E+02 0.601E+02 -.142E+03 -.266E+02 -.615E+02 0.145E+03 -.397E+00 0.132E+01 -.249E+01 0.847E-03 0.109E-02 -.172E-02
-.397E+02 0.552E+02 -.126E+03 0.408E+02 -.556E+02 0.127E+03 -.106E+01 0.466E+00 -.147E+01 0.583E-03 0.148E-02 -.153E-02
0.708E+02 0.124E+02 -.351E+01 -.761E+02 -.171E+02 0.326E+01 0.538E+01 0.469E+01 0.252E+00 0.599E-03 -.393E-03 0.693E-03
0.116E+03 -.858E+02 0.766E+02 -.117E+03 0.884E+02 -.788E+02 0.626E+00 -.260E+01 0.215E+01 0.193E-02 -.996E-03 0.122E-02
0.134E+03 -.801E+02 0.650E+02 -.135E+03 0.811E+02 -.671E+02 0.106E+01 -.958E+00 0.206E+01 0.225E-02 -.117E-02 0.668E-03
-.420E+02 -.744E+01 -.549E+02 0.437E+02 0.966E+01 0.613E+02 -.169E+01 -.222E+01 -.640E+01 -.922E-05 -.722E-03 0.700E-03
-.163E+03 0.373E+01 0.268E+01 0.165E+03 -.437E+01 -.383E+01 -.204E+01 0.643E+00 0.115E+01 -.263E-02 -.111E-02 0.174E-03
-.189E+03 -.175E+02 -.243E+02 0.191E+03 0.171E+02 0.244E+02 -.218E+01 0.380E+00 -.122E+00 -.286E-02 -.987E-03 0.287E-05
-.771E+02 -.291E+02 0.197E+02 0.764E+02 0.281E+02 -.262E+02 0.691E+00 0.101E+01 0.650E+01 -.351E-03 -.690E-03 -.257E-03
0.798E+02 -.500E+02 -.395E+02 -.812E+02 0.505E+02 0.402E+02 0.141E+01 -.500E+00 -.653E+00 0.239E-02 -.703E-03 -.830E-03
0.129E+03 -.902E+01 -.146E+02 -.131E+03 0.926E+01 0.143E+02 0.213E+01 -.246E+00 0.306E+00 0.238E-02 -.840E-03 -.134E-02
-.296E+02 -.877E+01 -.350E+02 0.294E+02 0.108E+02 0.389E+02 0.250E+00 -.201E+01 -.387E+01 0.357E-03 0.482E-03 -.206E-02
0.487E+02 0.294E+02 0.845E+01 -.495E+02 -.297E+02 -.745E+01 0.831E+00 0.295E+00 -.995E+00 0.198E-04 0.110E-02 -.534E-03
-.512E+02 -.618E+02 0.586E+02 0.518E+02 0.628E+02 -.581E+02 -.617E+00 -.992E+00 -.470E+00 -.430E-03 0.663E-03 -.589E-03
-.396E+02 -.486E+02 0.124E+02 0.389E+02 0.493E+02 -.828E+01 0.766E+00 -.706E+00 -.408E+01 -.175E-02 -.101E-02 -.411E-03
-.102E+03 -.791E+02 0.989E+02 0.104E+03 0.809E+02 -.991E+02 -.244E+01 -.185E+01 0.122E+00 -.406E-03 0.348E-03 -.304E-03
-.195E+02 -.182E+02 0.921E+02 0.203E+02 0.181E+02 -.927E+02 -.782E+00 0.568E-01 0.611E+00 -.318E-03 0.432E-04 -.842E-04
0.114E+03 0.445E+02 0.797E+02 -.115E+03 -.452E+02 -.800E+02 0.898E+00 0.685E+00 0.309E+00 -.239E-04 0.302E-03 0.331E-03
0.138E+03 0.829E+02 0.267E+02 -.141E+03 -.851E+02 -.264E+02 0.258E+01 0.225E+01 -.275E+00 -.693E-04 0.566E-03 0.204E-03
0.739E+02 0.295E+02 0.628E+02 -.727E+02 -.307E+02 -.664E+02 -.121E+01 0.116E+01 0.360E+01 0.103E-02 0.622E-03 0.738E-03
-.182E+02 -.440E+02 0.126E+02 0.172E+02 0.474E+02 -.171E+02 0.100E+01 -.340E+01 0.451E+01 -.117E-02 0.737E-04 0.141E-03
0.375E+02 -.156E+02 -.693E+02 -.392E+02 0.173E+02 0.750E+02 0.170E+01 -.174E+01 -.571E+01 -.201E-03 -.803E-03 0.703E-03
0.160E+03 0.217E+02 0.442E+01 -.163E+03 -.225E+02 -.594E+01 0.244E+01 0.738E+00 0.152E+01 0.219E-02 -.358E-03 0.224E-03
0.156E+03 0.153E+02 -.284E+02 -.158E+03 -.159E+02 0.281E+02 0.152E+01 0.606E+00 0.240E+00 0.211E-02 -.371E-03 -.111E-02
-.155E+02 -.385E+02 -.260E+02 0.172E+02 0.367E+02 0.187E+02 -.175E+01 0.180E+01 0.727E+01 0.873E-03 -.878E-03 -.270E-02
-.151E+03 -.866E+02 -.125E+03 0.153E+03 0.873E+02 0.126E+03 -.171E+01 -.714E+00 -.870E+00 -.668E-03 -.957E-03 -.859E-03
-.144E+03 -.391E+02 -.993E+02 0.146E+03 0.388E+02 0.997E+02 -.227E+01 0.272E+00 -.344E+00 -.156E-02 -.129E-02 -.593E-03
0.231E+01 -.262E+02 -.157E+02 -.830E+01 0.297E+02 0.181E+02 0.599E+01 -.347E+01 -.244E+01 -.235E-03 0.108E-02 -.511E-04
0.372E+02 -.376E+02 0.104E+03 -.377E+02 0.381E+02 -.106E+03 0.474E+00 -.536E+00 0.262E+01 0.785E-03 0.718E-03 -.123E-03
0.971E+02 -.626E+02 0.127E+03 -.979E+02 0.636E+02 -.128E+03 0.883E+00 -.924E+00 0.110E+01 0.112E-02 0.517E-03 -.127E-03
0.310E+02 0.401E+02 0.480E+02 -.274E+02 -.439E+02 -.511E+02 -.363E+01 0.387E+01 0.305E+01 0.444E-03 0.524E-03 -.207E-04
-.169E+02 0.500E+02 -.114E+03 0.169E+02 -.498E+02 0.115E+03 0.403E-01 -.204E+00 -.917E+00 0.566E-03 0.652E-03 0.226E-03
-.758E+02 0.534E+02 -.944E+02 0.768E+02 -.542E+02 0.955E+02 -.980E+00 0.788E+00 -.113E+01 0.106E-02 0.432E-03 0.321E-03
0.549E+02 -.150E+01 0.408E+02 -.566E+02 0.419E+01 -.380E+02 0.165E+01 -.270E+01 -.282E+01 -.641E-03 -.481E-03 -.651E-03
0.825E+02 0.510E+02 0.434E+02 -.836E+02 -.515E+02 -.430E+02 0.111E+01 0.560E+00 -.408E+00 -.511E-03 -.119E-03 -.397E-03
-.303E+02 -.225E+02 0.199E+02 0.305E+02 0.234E+02 -.193E+02 -.163E+00 -.952E+00 -.672E+00 0.129E-03 -.219E-03 -.397E-03
0.390E+02 -.944E+01 0.206E+02 -.414E+02 0.112E+02 -.175E+02 0.242E+01 -.175E+01 -.308E+01 -.511E-03 -.873E-03 0.810E-04
-.116E+03 -.444E+02 -.419E+01 0.119E+03 0.465E+02 0.412E+01 -.267E+01 -.212E+01 0.802E-01 0.400E-04 0.150E-03 0.275E-03
-.793E+02 0.188E+02 -.182E+02 0.804E+02 -.185E+02 0.179E+02 -.108E+01 -.258E+00 0.358E+00 -.392E-03 0.602E-05 0.690E-04
0.582E+02 0.919E+02 0.493E+00 -.588E+02 -.927E+02 -.123E+01 0.571E+00 0.760E+00 0.738E+00 -.519E-03 0.330E-03 -.685E-04
0.139E+03 0.962E+02 0.387E+02 -.141E+03 -.979E+02 -.389E+02 0.240E+01 0.177E+01 0.192E+00 -.239E-03 0.347E-03 -.280E-03
-.699E+01 0.751E+02 0.312E+01 0.944E+01 -.773E+02 -.581E+01 -.245E+01 0.225E+01 0.269E+01 -.632E-03 0.158E-04 -.162E-03
-.523E+02 0.446E+02 -.424E+02 0.534E+02 -.475E+02 0.394E+02 -.118E+01 0.289E+01 0.294E+01 -.699E-03 -.777E-03 -.404E-03
-.187E+02 0.920E+00 -.745E+02 0.157E+02 0.441E+01 0.766E+02 0.299E+01 -.532E+01 -.211E+01 -.108E-02 -.188E-04 -.229E-05
0.770E+02 0.651E+02 0.535E+02 -.788E+02 -.667E+02 -.550E+02 0.179E+01 0.163E+01 0.149E+01 -.122E-02 0.690E-03 0.386E-03
0.717E+02 0.623E+02 0.146E+02 -.737E+02 -.631E+02 -.150E+02 0.209E+01 0.803E+00 0.335E+00 -.727E-03 0.267E-03 0.461E-03
-.750E+02 0.336E+02 -.643E+02 0.783E+02 -.402E+02 0.630E+02 -.328E+01 0.659E+01 0.135E+01 -.131E-02 -.377E-03 -.390E-04
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.117E+01 -.876E+00 -.133E-02 0.315E-03 -.163E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.148E+03 -.255E+01 -.944E-01 -.147E+01 -.643E-03 0.272E-03 0.195E-03
-.473E+02 -.546E+02 0.331E+02 0.444E+02 0.545E+02 -.370E+02 0.299E+01 0.142E+00 0.391E+01 -.129E-04 -.128E-02 -.189E-04
0.562E+00 -.713E+02 -.464E+02 0.954E-01 0.725E+02 0.484E+02 -.662E+00 -.122E+01 -.202E+01 0.171E-03 -.383E-03 0.417E-04
0.118E+03 0.117E+01 0.126E+02 -.120E+03 -.225E+01 -.118E+02 0.203E+01 0.108E+01 -.772E+00 0.372E-03 -.106E-02 0.391E-04
-.219E+02 0.840E+01 0.831E+02 0.256E+02 -.119E+02 -.795E+02 -.369E+01 0.348E+01 -.363E+01 0.501E-03 -.121E-02 -.982E-03
-.838E+02 -.707E+02 0.156E+03 0.854E+02 0.713E+02 -.158E+03 -.160E+01 -.610E+00 0.142E+01 -.742E-04 -.157E-02 -.440E-03
-.135E+03 -.559E+02 0.684E+02 0.138E+03 0.557E+02 -.685E+02 -.319E+01 0.166E+00 0.135E+00 -.676E-03 -.171E-02 -.119E-03
0.411E+02 -.239E+02 0.554E+02 -.417E+02 0.283E+02 -.578E+02 0.559E+00 -.441E+01 0.248E+01 0.971E-03 0.450E-03 -.239E-02
0.949E+01 -.263E+02 -.194E+02 -.102E+02 0.278E+02 0.193E+02 0.696E+00 -.151E+01 0.415E-01 0.471E-03 -.335E-03 -.259E-03
-.758E+02 0.727E+01 0.111E+03 0.758E+02 -.639E+01 -.112E+03 -.764E-01 -.877E+00 0.138E+01 0.383E-03 -.121E-02 -.109E-03
-.152E+02 -.256E+02 0.966E+02 0.129E+02 0.296E+02 -.981E+02 0.231E+01 -.401E+01 0.157E+01 -.269E-05 -.133E-02 -.110E-02
-.132E+03 0.543E+02 0.166E+03 0.133E+03 -.549E+02 -.169E+03 -.879E+00 0.604E+00 0.297E+01 0.655E-03 -.392E-03 -.371E-03
-.105E+03 0.534E+02 0.800E+02 0.106E+03 -.541E+02 -.807E+02 -.520E+00 0.729E+00 0.716E+00 0.108E-02 0.493E-03 0.148E-04
-.454E+02 -.278E+01 -.803E+02 0.456E+02 0.246E+01 0.812E+02 -.224E+00 0.310E+00 -.839E+00 0.743E-03 0.870E-03 0.391E-03
0.236E+02 -.376E+02 -.135E+03 -.252E+02 0.385E+02 0.138E+03 0.161E+01 -.874E+00 -.268E+01 0.472E-03 0.467E-03 0.494E-03
-.179E+02 0.207E+02 -.453E+02 0.202E+02 -.243E+02 0.464E+02 -.227E+01 0.361E+01 -.111E+01 0.352E-03 0.104E-02 0.171E-02
-.286E+02 0.711E+02 0.372E+02 0.312E+02 -.741E+02 -.349E+02 -.254E+01 0.304E+01 -.233E+01 0.155E-02 0.154E-03 0.156E-02
0.408E+02 -.337E+02 0.624E+02 -.439E+02 0.387E+02 -.648E+02 0.316E+01 -.492E+01 0.235E+01 0.125E-02 0.271E-03 0.983E-03
0.659E+02 0.830E+02 0.157E+03 -.665E+02 -.846E+02 -.158E+03 0.612E+00 0.166E+01 0.114E+01 0.631E-03 -.128E-02 -.758E-03
0.836E+02 0.475E+02 0.161E+03 -.846E+02 -.484E+02 -.162E+03 0.100E+01 0.847E+00 0.174E+01 0.970E-03 -.238E-02 -.751E-03
0.184E+02 0.141E+02 0.298E+02 -.141E+02 -.196E+02 -.285E+02 -.433E+01 0.551E+01 -.134E+01 0.288E-02 -.211E-02 0.135E-02
-.869E+01 -.111E+03 -.662E+02 0.900E+01 0.112E+03 0.675E+02 -.312E+00 -.192E+01 -.129E+01 0.274E-02 -.676E-03 0.223E-02
-.448E+02 -.962E+02 -.715E+02 0.457E+02 0.969E+02 0.729E+02 -.922E+00 -.698E+00 -.137E+01 0.152E-02 0.504E-03 0.131E-02
0.634E+02 -.451E+01 0.321E+02 -.674E+02 0.643E+01 -.386E+02 0.406E+01 -.192E+01 0.649E+01 -.111E-02 0.126E-02 -.134E-02
0.112E+03 -.487E+02 -.874E+02 -.114E+03 0.497E+02 0.893E+02 0.188E+01 -.100E+01 -.190E+01 -.286E-02 0.233E-02 -.159E-03
0.108E+03 -.739E+02 -.426E+02 -.109E+03 0.746E+02 0.423E+02 0.975E+00 -.689E+00 0.334E+00 -.234E-02 0.136E-02 0.405E-03
0.450E+02 -.431E+02 0.295E+02 -.463E+02 0.439E+02 -.313E+02 0.129E+01 -.845E+00 0.179E+01 -.146E-02 0.384E-03 -.868E-03
-.271E+02 0.451E+02 0.582E+02 0.268E+02 -.449E+02 -.593E+02 0.316E+00 -.211E+00 0.111E+01 0.560E-03 -.558E-03 -.238E-02
-.610E+02 0.709E+02 0.535E+02 0.620E+02 -.714E+02 -.547E+02 -.107E+01 0.460E+00 0.124E+01 0.116E-02 -.436E-03 -.269E-02
0.108E+03 0.550E+01 0.640E+02 -.113E+03 -.534E+01 -.655E+02 0.490E+01 -.159E+00 0.147E+01 -.781E-03 -.146E-03 0.136E-02
-.129E+03 0.350E+02 -.894E+01 0.137E+03 -.361E+02 0.791E+01 -.822E+01 0.114E+01 0.104E+01 -.173E-02 0.100E-02 0.143E-02
-.407E+02 0.393E+02 0.502E+02 0.424E+02 -.409E+02 -.533E+02 -.176E+01 0.163E+01 0.304E+01 -.923E-03 -.136E-02 0.109E-03
0.824E+02 -.721E+02 -.120E+03 -.835E+02 0.746E+02 0.125E+03 0.109E+01 -.245E+01 -.469E+01 0.418E-02 0.185E-02 -.583E-03
-.968E+02 -.142E+02 0.730E+02 0.100E+03 0.132E+02 -.754E+02 -.353E+01 0.105E+01 0.237E+01 -.435E-03 -.149E-03 -.253E-02
0.699E+02 0.235E+01 -.745E+02 -.683E+02 -.382E+01 0.765E+02 -.165E+01 0.147E+01 -.201E+01 -.691E-03 -.351E-03 0.213E-02
0.309E+02 0.628E+02 0.117E+03 -.326E+02 -.645E+02 -.121E+03 0.173E+01 0.174E+01 0.351E+01 0.267E-03 0.125E-03 -.149E-03
-.433E+00 0.213E+02 -.135E+03 0.845E+00 -.218E+02 0.140E+03 -.415E+00 0.488E+00 -.540E+01 -.720E-03 -.514E-03 -.518E-03
0.115E+02 0.896E+02 0.835E+02 -.145E+02 -.965E+02 -.859E+02 0.305E+01 0.692E+01 0.237E+01 -.277E-03 -.698E-03 -.260E-02
0.654E+02 -.279E+02 0.681E+02 -.665E+02 0.285E+02 -.699E+02 0.107E+01 -.630E+00 0.175E+01 0.186E-02 -.234E-03 0.151E-02
0.134E+03 0.855E+01 0.207E+02 -.159E+03 -.236E+02 0.927E+01 0.247E+02 0.150E+02 -.300E+02 -.142E-02 0.383E-03 -.174E-02
0.630E+02 0.173E+03 -.168E+03 -.825E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.639E-03 -.218E-02 0.736E-03
0.723E+02 -.186E+03 0.237E+03 -.827E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.350E+02 -.789E-03 0.127E-02 0.155E-02
-.271E+02 0.284E+03 -.140E+03 0.362E+02 -.328E+03 0.175E+03 -.909E+01 0.433E+02 -.346E+02 -.409E-02 -.967E-04 0.160E-02
-.169E+03 -.276E+03 0.218E+02 0.183E+03 0.329E+03 -.293E+02 -.140E+02 -.534E+02 0.750E+01 -.103E-02 0.404E-02 -.872E-04
-.640E+02 -.227E+02 0.104E+03 0.841E+02 0.350E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.737E-03 -.115E-02 0.268E-02
-.103E+03 0.247E+03 -.119E+03 0.130E+03 -.295E+03 0.135E+03 -.275E+02 0.473E+02 -.162E+02 -.738E-03 -.184E-02 0.160E-02
0.158E+03 -.623E+02 0.176E+03 -.196E+03 0.789E+02 -.213E+03 0.381E+02 -.166E+02 0.362E+02 -.850E-03 -.496E-03 0.105E-03
-.117E+03 0.814E+02 -.250E+03 0.159E+03 -.990E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.292E-02 0.764E-03 -.111E-02
0.180E+03 -.202E+03 -.101E+03 -.213E+03 0.246E+03 0.914E+02 0.329E+02 -.441E+02 0.914E+01 0.214E-02 0.202E-02 -.228E-02
-.156E+03 -.259E+02 -.142E+03 0.187E+03 0.180E+02 0.170E+03 -.311E+02 0.787E+01 -.278E+02 0.102E-02 0.101E-03 -.772E-03
-.242E+02 0.216E+03 0.102E+02 -.244E+01 -.262E+03 -.201E+02 0.266E+02 0.461E+02 0.985E+01 -.815E-05 -.389E-03 -.196E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.389E+02 -.345E+02 0.227E+02 -.215E-02 -.158E-02 0.838E-03
0.345E+03 0.132E+03 0.787E+01 -.395E+03 -.152E+03 0.189E+01 0.501E+02 0.199E+02 -.977E+01 0.732E-03 0.119E-02 0.860E-03
-.252E+03 -.100E+03 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.401E+01 -.409E+02 -.172E-02 -.219E-02 -.209E-03
-.213E+03 -.564E+02 -.193E+03 0.234E+03 0.826E+02 0.218E+03 -.211E+02 -.262E+02 -.248E+02 -.584E-03 -.605E-03 0.208E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.107E-02 0.123E-02 -.355E-03
-.111E+03 -.664E+02 0.196E+03 0.155E+03 0.918E+02 -.216E+03 -.440E+02 -.254E+02 0.200E+02 -.981E-03 -.176E-02 0.762E-03
0.218E+03 0.159E+03 0.158E+02 -.269E+03 -.177E+03 -.646E+01 0.506E+02 0.186E+02 -.931E+01 -.684E-04 0.648E-03 -.546E-05
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 -.221E-03 0.138E-03 -.991E-03
0.113E+03 -.982E+02 -.968E+02 -.122E+03 0.126E+03 0.130E+03 0.839E+01 -.276E+02 -.331E+02 0.836E-03 0.791E-03 0.222E-02
0.218E+03 0.529E+02 -.135E+03 -.244E+03 -.634E+02 0.181E+03 0.254E+02 0.105E+02 -.455E+02 0.929E-03 0.924E-03 0.505E-03
-.226E+03 0.104E+03 0.314E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.372E+02 -.261E-02 -.128E-02 0.181E-03
0.884E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.315E+03 0.240E+02 -.269E+02 -.412E+02 0.932E-03 0.580E-03 0.119E-02
-.104E+02 0.831E+02 0.275E+03 0.172E+02 -.826E+02 -.331E+03 -.678E+01 -.466E+00 0.559E+02 0.317E-02 0.861E-03 -.115E-02
-.104E+02 -.422E+02 0.212E+01 0.106E+02 0.478E+02 -.438E+01 -.208E+00 -.555E+01 0.227E+01 -.419E-03 0.112E-03 0.235E-03
-.433E+01 0.563E+02 -.475E+02 0.382E+01 -.617E+02 0.499E+02 0.510E+00 0.535E+01 -.244E+01 -.332E-03 0.220E-03 -.139E-03
-.422E+02 -.142E+02 0.544E+02 0.456E+02 0.157E+02 -.590E+02 -.340E+01 -.148E+01 0.455E+01 -.225E-03 0.235E-04 0.812E-04
-.242E+02 -.426E+02 0.187E+02 0.281E+02 0.470E+02 -.182E+02 -.384E+01 -.440E+01 -.439E+00 -.321E-03 -.358E-03 0.137E-05
0.608E+02 0.206E+02 -.199E+02 -.644E+02 -.217E+02 0.242E+02 0.362E+01 0.114E+01 -.436E+01 -.365E-03 -.186E-03 -.163E-03
0.564E+02 0.469E+02 -.267E+01 -.603E+02 -.512E+02 0.213E+01 0.393E+01 0.427E+01 0.545E+00 -.282E-03 -.147E-04 -.254E-03
-.347E+02 0.257E+02 0.194E+02 0.383E+02 -.300E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 0.217E-03 0.410E-04 0.959E-04
-.639E+02 -.501E+01 -.129E+01 0.698E+02 0.520E+01 0.184E+01 -.585E+01 -.185E+00 -.546E+00 -.455E-04 -.112E-03 0.206E-04
0.288E+02 -.352E+02 -.112E+02 -.322E+02 0.394E+02 0.135E+02 0.337E+01 -.420E+01 -.226E+01 -.950E-04 -.105E-03 -.621E-04
0.440E+02 0.109E+01 0.173E+02 -.498E+02 -.190E+01 -.173E+02 0.579E+01 0.819E+00 0.730E-02 -.213E-03 0.272E-03 0.621E-04
0.399E+02 -.227E+02 0.226E+01 -.440E+02 0.261E+02 -.480E+01 0.416E+01 -.335E+01 0.254E+01 0.101E-03 -.489E-04 -.205E-04
-.236E+02 0.310E+02 -.249E+02 0.279E+02 -.342E+02 0.275E+02 -.427E+01 0.329E+01 -.252E+01 0.257E-03 0.711E-04 -.570E-04
-.249E+01 0.382E+02 -.615E+02 0.262E+01 -.427E+02 0.654E+02 -.132E+00 0.450E+01 -.397E+01 0.275E-03 0.177E-03 -.275E-03
-.431E+02 0.233E+02 -.558E+02 0.472E+02 -.236E+02 0.600E+02 -.407E+01 0.247E+00 -.416E+01 0.250E-04 0.417E-03 -.470E-03
0.324E+02 -.249E+02 0.332E+02 -.327E+02 0.296E+02 -.369E+02 0.276E+00 -.470E+01 0.371E+01 0.269E-03 -.290E-03 0.296E-03
0.404E+02 -.271E+02 0.347E+02 -.448E+02 0.277E+02 -.387E+02 0.437E+01 -.592E+00 0.394E+01 0.457E-03 -.152E-03 0.222E-03
-.561E+02 0.216E+01 0.157E+02 0.605E+02 -.354E+01 -.194E+02 -.434E+01 0.137E+01 0.369E+01 -.606E-03 -.161E-03 0.188E-03
-.711E+02 -.905E+01 -.117E+02 0.767E+02 0.925E+01 0.134E+02 -.561E+01 -.201E+00 -.165E+01 -.587E-03 -.250E-03 -.120E-03
0.452E+02 -.285E+02 -.233E+02 -.495E+02 0.301E+02 0.268E+02 0.432E+01 -.157E+01 -.356E+01 0.514E-03 -.114E-03 -.152E-03
0.751E+02 -.191E+01 0.971E+01 -.807E+02 0.153E+01 -.114E+02 0.559E+01 0.377E+00 0.167E+01 0.695E-03 -.167E-03 -.289E-03
-.519E+02 -.367E+02 0.303E+02 0.566E+02 0.403E+02 -.306E+02 -.469E+01 -.361E+01 0.281E+00 -.207E-03 0.914E-04 0.451E-04
0.483E+02 0.329E+02 -.624E+01 -.530E+02 -.365E+02 0.647E+01 0.467E+01 0.363E+01 -.241E+00 -.523E-04 -.568E-04 -.470E-05
0.655E+02 0.180E+02 0.124E+02 -.696E+02 -.202E+02 -.162E+02 0.417E+01 0.218E+01 0.374E+01 0.559E-03 0.253E-04 0.170E-03
0.653E+02 0.123E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.234E+00 -.155E+01 0.645E-03 0.230E-04 -.200E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 -.698E-04 -.114E-03 -.745E-04
-.711E+02 -.826E+01 -.314E+02 0.768E+02 0.801E+01 0.301E+02 -.576E+01 0.239E+00 0.133E+01 -.340E-03 -.101E-03 -.330E-04
0.119E+02 -.691E+01 0.420E+02 -.111E+02 0.720E+01 -.479E+02 -.732E+00 -.287E+00 0.589E+01 0.407E-03 0.428E-04 0.857E-04
0.484E+02 -.339E+02 0.470E+02 -.522E+02 0.367E+02 -.503E+02 0.384E+01 -.282E+01 0.332E+01 0.333E-03 0.216E-04 0.215E-04
-.183E+01 0.146E+02 -.592E+02 0.138E+01 -.144E+02 0.649E+02 0.446E+00 -.221E+00 -.568E+01 0.140E-03 0.504E-04 0.292E-04
-.374E+02 0.286E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 0.313E-03 -.777E-05 0.210E-03
-.402E+02 -.250E+02 -.962E+01 0.449E+02 0.286E+02 0.971E+01 -.473E+01 -.359E+01 -.944E-01 0.214E-03 0.114E-03 0.718E-04
0.556E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.486E+01 0.336E+01 0.989E-01 -.289E-04 0.104E-04 -.769E-04
0.413E+02 0.309E+02 0.387E+02 -.446E+02 -.353E+02 -.411E+02 0.323E+01 0.444E+01 0.244E+01 -.111E-03 0.188E-03 0.162E-03
0.478E+02 0.295E+02 0.112E+02 -.537E+02 -.296E+02 -.120E+02 0.589E+01 0.392E-01 0.822E+00 -.475E-04 0.104E-03 0.239E-03
-.457E+02 -.329E+02 -.478E+02 0.485E+02 0.372E+02 0.506E+02 -.281E+01 -.425E+01 -.280E+01 -.236E-03 0.122E-03 -.108E-03
-.680E+02 -.675E+01 -.523E+02 0.737E+02 0.607E+01 0.539E+02 -.575E+01 0.671E+00 -.155E+01 0.627E-04 0.188E-03 0.168E-03
0.627E+01 -.262E+02 -.577E+02 -.797E+01 0.278E+02 0.629E+02 0.170E+01 -.164E+01 -.519E+01 -.242E-03 -.119E-04 0.188E-03
0.732E+02 0.115E+02 -.215E+00 -.790E+02 -.123E+02 0.136E+01 0.573E+01 0.799E+00 -.114E+01 -.267E-04 -.190E-03 0.316E-04
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.152E+01 -.249E+01 0.515E+01 -.140E-03 -.265E-03 -.410E-04
-.410E+02 -.186E+02 0.139E+02 0.468E+02 0.197E+02 -.148E+02 -.576E+01 -.111E+01 0.985E+00 -.271E-03 -.298E-03 0.384E-04
-.405E+02 0.217E+02 0.636E+02 0.428E+02 -.231E+02 -.688E+02 -.230E+01 0.135E+01 0.526E+01 0.153E-03 -.786E-04 -.108E-03
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.582E-04 0.214E-03 0.171E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.530E-01 0.504E+01 0.300E+01 0.115E-03 -.258E-03 -.224E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.660E+02 0.354E+01 0.620E+00 0.463E+01 -.131E-04 -.677E-03 -.392E-03
-.164E-02 -.462E+02 -.372E+02 -.110E+00 0.513E+02 0.401E+02 0.116E+00 -.506E+01 -.295E+01 0.418E-03 -.749E-04 0.363E-03
-.276E+02 -.338E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.335E+01 -.462E+00 -.477E+01 0.174E-03 -.798E-04 0.297E-04
0.377E+02 -.162E+02 -.447E+02 -.398E+02 0.176E+02 0.500E+02 0.207E+01 -.137E+01 -.534E+01 -.523E-03 0.362E-03 0.240E-03
0.438E+02 -.295E+02 -.179E+02 -.486E+02 0.326E+02 0.184E+02 0.482E+01 -.310E+01 -.424E+00 -.303E-03 0.766E-04 0.335E-04
-.142E+02 0.262E+02 0.247E+02 0.164E+02 -.277E+02 -.298E+02 -.221E+01 0.152E+01 0.507E+01 0.251E-03 -.108E-03 -.425E-03
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.464E+00 0.714E-03 -.289E-03 -.469E-03
0.560E+02 0.243E+01 0.320E+02 -.616E+02 -.429E+01 -.363E+02 0.558E+01 0.185E+01 0.434E+01 -.333E-03 0.725E-04 0.168E-03
0.934E+01 -.179E+02 0.175E+02 -.123E+02 0.197E+02 -.223E+02 0.292E+01 -.181E+01 0.486E+01 -.421E-03 0.131E-03 -.503E-03
-----------------------------------------------------------------------------------------------
0.815E+01 0.474E+01 0.607E+02 -.540E-12 0.849E-12 0.102E-11 -.818E+01 -.479E+01 -.607E+02 -.102E-02 -.135E-02 -.103E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60723 6.01879 11.88838 0.000332 0.002859 -0.005216
0.29965 6.71946 12.48888 0.011681 -0.004395 0.009779
0.38435 7.99433 11.91119 0.012038 0.007341 0.006670
12.77644 8.10915 10.87868 0.002719 -0.009028 0.005365
1.30607 8.93833 12.34835 0.007511 0.012292 0.002043
2.11907 8.52359 13.39674 -0.002388 0.009621 -0.007785
2.04670 7.20699 0.48702 -0.000499 -0.001609 0.005639
1.14118 6.25320 0.03817 -0.006864 -0.008664 0.003498
2.89615 7.17888 1.70587 -0.002659 -0.004658 -0.002183
3.01231 9.32183 0.76677 -0.000744 -0.000202 -0.001199
3.65587 9.07761 3.13491 -0.002929 0.007872 0.016490
4.59174 10.10036 3.27489 0.009641 0.007707 -0.005901
4.67833 10.81561 4.47076 0.007773 0.007270 -0.004166
3.82257 10.48928 5.52036 -0.005048 0.003109 0.012532
2.89291 9.44911 5.38946 -0.004791 0.003180 0.003362
2.80989 8.74432 4.20223 0.000233 0.004865 -0.000803
4.46811 12.29508 7.04217 -0.002742 0.003241 0.001779
5.85678 12.39755 7.07814 -0.007252 0.004804 0.002655
6.43709 0.05409 7.62558 -0.005752 0.006686 0.004437
5.62701 1.06109 8.15471 0.000631 -0.000607 -0.002559
4.23407 0.96475 8.07573 0.009166 -0.003177 -0.000417
3.66094 13.31555 7.53395 0.010055 -0.003346 0.000277
7.18198 2.08680 9.85339 -0.004173 -0.002268 0.000622
7.30114 3.45718 10.42364 0.002306 -0.004977 0.004975
6.34072 4.27056 9.81479 -0.002587 0.001068 -0.000131
5.65359 3.47271 8.77643 0.000109 -0.006554 -0.004634
6.13520 5.60074 10.16933 -0.003126 0.005283 -0.006764
7.00947 6.08416 11.13486 -0.005555 -0.002924 -0.008535
7.98969 5.27808 11.71903 0.004861 -0.006175 0.001449
8.16009 3.93391 11.40795 0.003356 -0.002691 0.002679
8.84304 6.13085 12.57355 -0.004129 0.013247 0.001047
7.20101 7.47679 11.62141 0.010837 0.002598 0.005904
9.26190 8.59003 12.57139 0.015676 0.005732 0.009396
10.26350 8.49870 0.07666 0.002982 -0.007802 0.010503
11.25314 9.47229 0.11112 0.004107 -0.005134 0.005947
11.22509 10.56261 12.67594 0.007923 0.003837 -0.000011
10.19163 10.66513 11.74508 0.002561 0.003359 -0.009760
9.21219 9.67877 11.68624 0.000702 0.006202 -0.011054
12.58117 11.97163 0.45912 -0.006852 -0.004505 -0.010753
0.45014 12.10475 0.83443 -0.004956 -0.000927 -0.000293
0.76860 12.50613 2.13784 0.003767 -0.001307 0.005394
13.20943 12.80820 3.03056 -0.005185 -0.001422 -0.002396
11.87552 12.78187 2.59978 -0.001141 -0.000048 0.003411
11.55634 12.35001 1.32868 0.004072 -0.003045 -0.004410
12.55600 12.33509 5.32753 -0.002230 0.005421 0.002538
12.60986 13.05314 6.60664 -0.010439 -0.000587 0.004109
0.19318 0.50199 6.50559 0.001799 -0.002655 -0.002854
0.67622 0.54912 5.07983 0.009512 0.003428 0.008264
0.61442 1.19308 7.63945 -0.003915 -0.003857 0.000237
13.31773 0.99006 8.79115 -0.002117 -0.011858 -0.012374
12.15250 0.22784 8.76741 0.001493 -0.003161 -0.001952
11.78659 12.91454 7.71308 0.005504 -0.005880 -0.013069
11.45641 0.33597 10.06220 -0.002738 -0.006962 -0.005907
0.04977 1.51332 10.20737 -0.006198 0.010322 0.004412
11.92201 1.50085 12.22161 -0.000349 0.003757 0.005944
10.57209 1.51626 12.62031 0.002187 -0.002813 -0.005525
10.20729 1.93206 0.41789 -0.001749 -0.001121 0.002325
11.17842 2.39922 1.30529 -0.006214 -0.001846 -0.007467
12.52392 2.36321 0.93043 -0.010559 -0.001365 0.003832
12.89617 1.92295 13.14610 0.001860 -0.003938 -0.000273
9.78404 3.39500 3.06887 0.000984 -0.001657 -0.003197
8.83211 4.03880 2.27099 -0.000834 0.000009 -0.006405
7.76847 4.72327 2.86627 -0.013079 0.006937 -0.002837
7.64278 4.76866 4.25337 -0.000848 -0.006607 -0.000528
8.58954 4.10637 5.04826 0.000521 0.000915 0.006661
9.64822 3.42029 4.46542 0.002424 0.000556 0.003037
5.40714 5.39586 5.42317 0.005330 -0.006853 -0.010483
5.13324 6.53592 6.37242 -0.003525 0.006255 0.003709
6.24424 7.38794 6.36393 -0.004822 -0.000438 -0.002634
7.18756 6.89910 5.33536 -0.006496 -0.005825 -0.007257
6.39194 8.46845 7.23056 -0.009437 -0.001069 0.007691
5.32199 8.67828 8.08905 0.003291 -0.000812 -0.002679
4.16652 7.89532 8.04864 0.000892 -0.001992 -0.001098
4.03969 6.79160 7.20164 0.003940 -0.001523 -0.009569
3.16560 8.52081 8.95994 -0.003840 -0.004889 0.000754
5.12529 9.77766 9.06424 0.003226 0.002496 0.000282
3.06332 10.80956 10.03668 0.005887 0.012016 0.005854
1.69912 10.96510 9.76707 0.000789 0.002277 -0.001283
1.03053 12.13329 10.12392 0.001787 -0.013165 -0.002417
1.73497 13.21114 10.66762 -0.001166 -0.002311 0.000570
3.06564 13.01360 11.05232 -0.007323 -0.005744 -0.000840
3.72243 11.81697 10.76381 -0.001327 -0.006277 -0.000870
1.49511 3.66672 10.06331 0.003268 -0.000024 -0.004056
0.09686 3.08702 10.21715 -0.004378 0.002679 0.001267
12.57018 3.61248 9.23181 0.009785 -0.002063 0.001477
12.96744 4.32161 8.15041 0.000691 -0.003480 -0.003977
0.90481 4.54830 7.87083 0.000456 -0.009074 0.002622
1.86168 4.20693 8.76351 0.008883 -0.003429 -0.002328
11.08108 5.88360 7.94586 -0.003402 -0.004297 0.006578
10.87348 7.01069 7.03268 0.005588 -0.003550 -0.014678
11.51571 6.72641 5.81808 -0.006395 0.003222 0.004759
12.30066 5.48046 6.00141 -0.000473 0.001324 -0.001524
11.39085 7.55369 4.70473 -0.001328 -0.007158 0.009001
10.63573 8.70088 4.92363 -0.005366 -0.000377 0.002631
10.11600 9.03186 6.17714 -0.001674 -0.008475 -0.000454
10.19246 8.19356 7.27708 -0.001145 0.014503 -0.009695
9.33861 10.27897 6.05511 0.001119 -0.009323 0.005508
10.10029 9.68496 3.94704 0.005799 -0.009374 -0.002971
8.61716 11.71059 4.17471 -0.003450 -0.001263 0.006414
7.82058 11.59617 3.03124 0.001571 0.013933 0.015533
7.02486 12.66710 2.62445 0.007927 0.008962 0.013790
7.03079 0.38227 3.34008 -0.000345 -0.000714 -0.003822
7.87135 0.50915 4.45158 -0.004373 -0.005473 -0.010843
8.66603 12.91918 4.88118 -0.006034 0.000654 -0.004582
5.58090 1.73771 1.94635 -0.000174 0.001712 -0.004575
4.39262 2.46588 2.05250 0.005229 -0.000333 -0.000715
3.74943 2.87427 0.88695 0.002563 0.000814 0.001999
4.27260 2.58359 13.10215 -0.004377 0.000928 0.001978
5.45705 1.85185 13.02044 -0.002315 0.000806 0.010546
6.13144 1.41916 0.70280 -0.004972 0.003374 0.002448
12.06603 6.91208 10.97263 -0.002841 -0.008289 0.000237
3.39277 8.49863 1.86241 0.009665 0.005860 0.009076
6.18675 2.17220 8.84427 -0.006389 -0.007776 -0.007375
8.40446 7.46836 12.37339 -0.004630 0.004475 -0.001444
13.38832 13.02855 4.42931 -0.003661 -0.007518 0.005127
12.28214 1.07718 10.90731 0.009794 -0.003172 -0.006505
6.71996 5.64702 4.91487 -0.003659 -0.002227 -0.005688
3.76754 9.68730 9.49818 -0.003397 -0.005803 0.000942
12.04547 5.04699 7.34658 -0.012575 0.008059 0.002946
9.31290 10.59412 4.69321 -0.000491 -0.005786 0.003040
3.78400 11.12260 6.73848 0.008802 -0.000277 -0.006272
12.18606 4.89511 12.13106 -0.004226 0.000356 -0.003677
12.53291 9.01466 10.09317 0.000353 -0.014868 0.011886
3.09839 6.24998 2.47292 -0.006570 0.004607 0.000446
3.31970 10.49465 0.62366 0.003127 -0.000265 0.006774
12.25524 11.50780 12.67395 -0.008141 -0.007490 0.007311
7.76362 1.07218 10.19622 -0.004277 -0.005241 0.004498
4.79622 3.84858 7.98851 0.006780 -0.004057 0.001003
9.76170 5.76898 13.29114 0.003490 0.008808 -0.002518
6.48647 8.44599 11.41372 0.010165 -0.000907 -0.002859
10.92999 2.77762 2.61756 -0.007323 0.008277 0.003726
11.94543 11.30141 5.09013 0.000158 -0.001345 -0.003552
1.50819 1.28105 4.57595 0.003513 0.003708 0.000091
10.34456 13.34823 10.34442 0.001724 -0.000406 -0.005198
2.25691 3.74428 11.03360 0.009578 -0.002289 -0.002740
1.23432 1.02843 10.84389 0.002499 -0.001627 0.005805
4.70522 4.45007 5.13217 0.000486 -0.006267 -0.006941
8.18225 7.45910 4.89550 0.006467 -0.002291 -0.000343
2.02693 8.12091 9.17388 -0.001890 -0.004390 -0.001996
5.93944 10.61565 9.40507 -0.006152 0.007244 0.001537
6.20196 1.45314 3.14909 -0.000080 0.011671 0.002814
10.53359 5.67745 9.02792 0.004740 0.009836 -0.016378
13.05011 4.91885 5.22203 0.003914 -0.010277 -0.007511
8.78087 10.89337 6.96097 -0.008257 0.014175 0.015644
10.23703 9.70466 2.73853 0.006400 -0.006075 0.004385
1.34624 9.94636 11.94098 0.002255 -0.008399 0.005455
1.04825 5.26601 0.49177 -0.004275 0.003141 0.001551
5.22979 10.36759 2.43512 -0.003635 -0.003720 -0.000886
5.39081 11.63298 4.56329 0.003638 0.007201 0.003772
2.21451 9.23112 6.21475 0.001538 0.016033 0.007618
2.06898 7.95271 4.09103 -0.001013 0.007754 -0.002657
6.50287 11.59359 6.73152 -0.009618 0.010152 -0.000319
7.52083 0.10802 7.71572 0.000223 0.007171 0.007280
3.60688 1.74353 8.50352 0.010549 0.002087 0.004192
2.58336 13.17257 7.52849 0.002703 0.000536 -0.006961
5.37190 6.21938 9.69966 0.008441 -0.002988 -0.001278
8.93823 3.32567 11.86941 -0.003867 0.002788 0.000372
10.28564 7.68869 0.79770 -0.004697 -0.002348 -0.003206
12.02709 9.42604 0.87580 -0.004412 0.000687 0.002130
10.14822 11.51365 11.06562 0.006109 0.009313 -0.006243
8.41235 9.76892 10.95187 0.008369 -0.004552 -0.003923
1.24860 11.84584 0.13884 -0.006158 -0.002119 0.004524
1.81155 12.54132 2.45369 0.004593 -0.000057 0.011212
11.07708 13.07716 3.28004 0.005364 -0.000011 0.003206
10.51671 12.28118 1.01160 0.004349 -0.001511 0.000538
1.47939 1.85396 7.60489 -0.000137 -0.003385 0.009606
10.92512 12.24477 7.74698 0.000127 0.009895 -0.002975
9.80445 1.14169 11.94545 0.003567 -0.001315 -0.002349
9.15895 1.89342 0.71266 0.001242 0.002584 0.001180
13.28435 2.68254 1.64501 -0.006329 -0.000503 0.003890
0.48389 1.88418 12.89272 0.000835 -0.005673 -0.002191
8.95740 4.07351 1.19216 -0.002752 -0.000696 -0.001124
7.05044 5.25664 2.24155 -0.006012 0.003173 0.004663
8.50385 4.15252 6.13656 -0.002168 0.004244 -0.006209
10.39782 2.91658 5.07774 0.004081 -0.000155 -0.007284
7.26713 9.11794 7.23930 -0.005833 -0.000552 0.001044
3.14248 6.17649 7.18440 0.006714 0.000691 -0.006061
1.12307 10.16498 9.30912 0.001595 0.005924 -0.001416
13.43149 12.15593 9.96559 -0.000911 0.006085 -0.001051
3.59500 0.34351 11.53666 -0.003492 -0.007121 -0.005520
4.76232 11.69700 11.05613 -0.007412 -0.005553 -0.007828
13.23726 3.38185 11.22829 0.002950 0.012761 0.002284
11.51394 3.44629 9.43725 -0.007100 -0.004926 0.002878
1.17586 5.02623 6.92920 0.001155 -0.003087 -0.007589
2.91388 4.42369 8.58460 0.001832 -0.001475 -0.005542
11.82033 7.30460 3.73405 0.003990 -0.005573 -0.003766
9.74177 8.43769 8.23928 0.000047 0.000327 0.004001
7.79889 10.65727 2.47832 -0.003571 0.006524 0.002970
6.36712 12.55397 1.76418 -0.001646 -0.000852 0.000051
7.85581 1.44558 5.00567 0.005080 -0.004296 -0.001887
9.29885 13.00809 5.76196 -0.004228 0.013534 -0.001021
4.00749 2.71489 3.04262 -0.000189 0.006572 -0.008212
2.83077 3.45843 0.96318 0.005646 -0.003926 0.002617
5.87418 1.57312 12.05247 -0.006512 -0.002364 0.003338
7.06865 0.86969 0.62664 -0.000013 0.000966 -0.005319
11.28424 6.65848 10.36084 -0.011242 -0.012748 -0.008092
3.75207 2.90563 12.20271 -0.007432 0.000931 -0.003665
-----------------------------------------------------------------------------------
total drift: -0.032188 -0.042119 0.041655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4923839169 eV
energy without entropy= -1428.5410381655 energy(sigma->0) = -1428.50860200
d Force = 0.3974461E-03[ 0.281E-03, 0.514E-03] d Energy = 0.4253558E-03-0.279E-04
d Force =-0.2400481E+00[-0.240E+00,-0.240E+00] d Ewald =-0.2400484E+00 0.316E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000425 1 .order -0.000397 -0.000514 -0.000281
(g-gl).g = 0.197E-02 g.g = 0.184E-02 gl.gl = 0.263E-02
g(Force) = 0.184E-02 g(Stress)= 0.000E+00 ortho = 0.107E-03
gamma = 0.74963
trial = 0.26771
opt step = 0.58955 (harmonic = 0.58955) maximal distance =0.00210553
next E = -1428.492525 (d E = -0.00057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1453358E-04 (-0.1289733E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5076566 magnetization
free energy = -0.142849239798E+04 energy without entropy= -0.142854112106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2214706E-03 (-0.2780945E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5073011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
0.9502
free energy = -0.142849261945E+04 energy without entropy= -0.142854140066E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1532651E-04 (-0.7144366E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5073457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
0.9573 2.0200
free energy = -0.142849260413E+04 energy without entropy= -0.142854138155E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.8259667E-07 (-0.4026522E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5073457 magnetization
free energy = -0.142849260421E+04 energy without entropy= -0.142854145723E+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 -57.1278 2 -55.2142 3 -55.2318 4 -57.1498 5 -55.0733
6 -55.2796 7 -55.2977 8 -55.1819 9 -57.2216 10 -57.2415
11 -55.3358 12 -54.4176 13 -54.2989 14 -55.8527 15 -54.3545
16 -54.4696 17 -55.6683 18 -54.2468 19 -54.3449 20 -55.3928
21 -54.3971 22 -54.2334 23 -57.4065 24 -55.5169 25 -55.5147
26 -57.4533 27 -55.4173 28 -55.5237 29 -55.4874 30 -55.3338
31 -57.3833 32 -57.4350 33 -55.3044 34 -54.1078 35 -54.0587
36 -55.4160 37 -53.8658 38 -54.1285 39 -55.5613 40 -54.1282
41 -54.2964 42 -55.2472 43 -54.2557 44 -54.1136 45 -57.2958
46 -55.3203 47 -55.4013 48 -57.2889 49 -55.2706 50 -55.4757
51 -55.2416 52 -55.1880 53 -56.9286 54 -57.4863 55 -55.3650
56 -54.1944 57 -54.2827 58 -55.6919 59 -54.1688 60 -54.2635
61 -55.9720 62 -54.3745 63 -54.5512 64 -55.3977 65 -54.6564
66 -54.4998 67 -57.2071 68 -55.3805 69 -55.3787 70 -57.2675
71 -55.2189 72 -55.3227 73 -55.3685 74 -55.3018 75 -57.3097
76 -57.1591 77 -55.2975 78 -54.1586 79 -54.2116 80 -55.7400
81 -54.1269 82 -54.1774 83 -56.4361 84 -55.0088 85 -55.0043
86 -56.0193 87 -55.1667 88 -54.6040 89 -57.8515 90 -55.5850
91 -55.5898 92 -57.6983 93 -55.3974 94 -55.4249 95 -55.4060
96 -55.3878 97 -57.3335 98 -57.2761 99 -55.4343 100 -54.5335
101 -54.4211 102 -55.8515 103 -54.3050 104 -54.5091 105 -55.4523
106 -53.7821 107 -53.8431 108 -53.6402 109 -53.9720 110 -54.0385
111 -70.2534 112 -70.5986 113 -70.8922 114 -70.8522 115 -70.6772
116 -70.5509 117 -70.5795 118 -70.6805 119 -71.1667 120 -70.7867
121 -77.2421 122 -75.8192 123 -75.7950 124 -75.9224 125 -75.9778
126 -76.8414 127 -76.0777 128 -76.1742 129 -76.1249 130 -76.1387
131 -77.2885 132 -76.0747 133 -75.9231 134 -75.5110 135 -75.7446
136 -77.1817 137 -75.8386 138 -76.0050 139 -75.9972 140 -75.8671
141 -77.1233 142 -76.6757 143 -76.4233 144 -76.0499 145 -75.9668
146 -37.9299 147 -38.0861 148 -37.6044 149 -37.6171 150 -37.7385
151 -37.7476 152 -37.4607 153 -37.4910 154 -37.7337 155 -37.6316
156 -38.3859 157 -38.1922 158 -37.2678 159 -37.3945 160 -36.9411
161 -37.2623 162 -37.3156 163 -37.4068 164 -37.5610 165 -37.4232
166 -38.2675 167 -38.0976 168 -37.2292 169 -37.7034 170 -37.3955
171 -37.4236 172 -37.6065 173 -37.7082 174 -38.0169 175 -37.8506
176 -38.1576 177 -38.2470 178 -37.2521 179 -37.6636 180 -37.3606
181 -37.1855 182 -37.8516 183 -38.0917 184 -38.1695 185 -37.7269
186 -38.3184 187 -38.3534 188 -37.6907 189 -37.7364 190 -37.5861
191 -37.8020 192 -36.8721 193 -37.0336 194 -37.3309 195 -37.5669
196 -39.8364 197 -36.8030
E-fermi : -0.3767 XC(G=0): -7.3709 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9662 2.00000
2 -22.6575 2.00000
3 -22.6234 2.00000
4 -22.6039 2.00000
5 -22.5930 2.00000
6 -22.5532 2.00000
7 -22.5515 2.00000
8 -22.5200 2.00000
9 -22.4416 2.00000
10 -22.4226 2.00000
11 -22.3816 2.00000
12 -22.3715 2.00000
13 -22.3342 2.00000
14 -22.2498 2.00000
15 -22.1976 2.00000
16 -22.0821 2.00000
17 -22.0642 2.00000
18 -21.9586 2.00000
19 -21.9102 2.00000
20 -21.8686 2.00000
21 -21.8646 2.00000
22 -21.8474 2.00000
23 -21.7757 2.00000
24 -21.7135 2.00000
25 -21.4827 2.00000
26 -20.2595 2.00000
27 -19.9257 2.00000
28 -19.8660 2.00000
29 -19.8615 2.00000
30 -19.7499 2.00000
31 -19.7113 2.00000
32 -19.7074 2.00000
33 -19.6737 2.00000
34 -19.6324 2.00000
35 -19.3596 2.00000
36 -18.1472 2.00000
37 -18.0798 2.00000
38 -17.9471 2.00000
39 -17.9114 2.00000
40 -17.7272 2.00000
41 -17.2679 2.00000
42 -17.1103 2.00000
43 -17.0917 2.00000
44 -16.9586 2.00000
45 -16.8804 2.00000
46 -16.8216 2.00000
47 -16.7448 2.00000
48 -16.6670 2.00000
49 -16.5681 2.00000
50 -16.3888 2.00000
51 -16.0037 2.00000
52 -15.9318 2.00000
53 -15.8388 2.00000
54 -15.7312 2.00000
55 -15.5991 2.00000
56 -15.3413 2.00000
57 -15.2583 2.00000
58 -15.2293 2.00000
59 -15.0494 2.00000
60 -14.9819 2.00000
61 -14.9646 2.00000
62 -14.7619 2.00000
63 -14.7322 2.00000
64 -14.7006 2.00000
65 -14.4000 2.00000
66 -14.3237 2.00000
67 -14.2677 2.00000
68 -14.1967 2.00000
69 -14.1758 2.00000
70 -14.1528 2.00000
71 -14.0626 2.00000
72 -14.0075 2.00000
73 -13.9644 2.00000
74 -13.9505 2.00000
75 -13.9028 2.00000
76 -13.8435 2.00000
77 -13.6927 2.00000
78 -13.6302 2.00000
79 -13.4711 2.00000
80 -13.3647 2.00000
81 -13.0202 2.00000
82 -12.8982 2.00000
83 -12.8692 2.00000
84 -12.7620 2.00000
85 -12.6387 2.00000
86 -12.5433 2.00000
87 -12.5282 2.00000
88 -12.4824 2.00000
89 -12.4254 2.00000
90 -12.2647 2.00000
91 -12.1531 2.00000
92 -11.9855 2.00000
93 -11.9413 2.00000
94 -11.7199 2.00000
95 -11.6801 2.00000
96 -11.5982 2.00000
97 -11.4449 2.00000
98 -11.4288 2.00000
99 -11.3031 2.00000
100 -11.1820 2.00000
101 -11.1458 2.00000
102 -11.0496 2.00000
103 -11.0222 2.00000
104 -10.9737 2.00000
105 -10.9503 2.00000
106 -10.8755 2.00000
107 -10.8125 2.00000
108 -10.6666 2.00000
109 -10.6246 2.00000
110 -10.5499 2.00000
111 -10.5293 2.00000
112 -10.5038 2.00000
113 -10.3983 2.00000
114 -10.3541 2.00000
115 -10.3125 2.00000
116 -10.2496 2.00000
117 -10.2454 2.00000
118 -10.1775 2.00000
119 -10.1630 2.00000
120 -10.0776 2.00000
121 -10.0362 2.00000
122 -9.9831 2.00000
123 -9.8987 2.00000
124 -9.7781 2.00000
125 -9.6898 2.00000
126 -9.5515 2.00000
127 -9.4501 2.00000
128 -9.3966 2.00000
129 -9.3081 2.00000
130 -9.1973 2.00000
131 -9.1538 2.00000
132 -9.0968 2.00000
133 -9.0757 2.00000
134 -9.0221 2.00000
135 -8.9262 2.00000
136 -8.8394 2.00000
137 -8.7945 2.00000
138 -8.7795 2.00000
139 -8.7629 2.00000
140 -8.6847 2.00000
141 -8.6718 2.00000
142 -8.4432 2.00000
143 -8.3797 2.00000
144 -8.3254 2.00000
145 -8.2616 2.00000
146 -8.1215 2.00000
147 -8.0834 2.00000
148 -8.0573 2.00000
149 -7.9951 2.00000
150 -7.8819 2.00000
151 -7.8417 2.00000
152 -7.8208 2.00000
153 -7.7743 2.00000
154 -7.7598 2.00000
155 -7.6884 2.00000
156 -7.6457 2.00000
157 -7.6014 2.00000
158 -7.5507 2.00000
159 -7.5077 2.00000
160 -7.4018 2.00000
161 -7.3687 2.00000
162 -7.3200 2.00000
163 -7.2777 2.00000
164 -7.1919 2.00000
165 -7.1734 2.00000
166 -7.1371 2.00000
167 -7.1170 2.00000
168 -7.0999 2.00000
169 -7.0942 2.00000
170 -7.0799 2.00000
171 -7.0295 2.00000
172 -7.0083 2.00000
173 -6.9960 2.00000
174 -6.9773 2.00000
175 -6.9405 2.00000
176 -6.9122 2.00000
177 -6.8865 2.00000
178 -6.8639 2.00000
179 -6.8296 2.00000
180 -6.7979 2.00000
181 -6.7881 2.00000
182 -6.7715 2.00000
183 -6.7223 2.00000
184 -6.7167 2.00000
185 -6.6667 2.00000
186 -6.6629 2.00000
187 -6.6368 2.00000
188 -6.6151 2.00000
189 -6.5663 2.00000
190 -6.5498 2.00000
191 -6.5002 2.00000
192 -6.4551 2.00000
193 -6.4348 2.00000
194 -6.4176 2.00000
195 -6.3748 2.00000
196 -6.3571 2.00000
197 -6.3525 2.00000
198 -6.3321 2.00000
199 -6.3131 2.00000
200 -6.2684 2.00000
201 -6.2479 2.00000
202 -6.2041 2.00000
203 -6.1706 2.00000
204 -6.1578 2.00000
205 -6.1234 2.00000
206 -6.1015 2.00000
207 -6.0838 2.00000
208 -6.0752 2.00000
209 -6.0266 2.00000
210 -6.0007 2.00000
211 -5.9816 2.00000
212 -5.9718 2.00000
213 -5.9271 2.00000
214 -5.9190 2.00000
215 -5.8916 2.00000
216 -5.8841 2.00000
217 -5.8691 2.00000
218 -5.8454 2.00000
219 -5.8268 2.00000
220 -5.8021 2.00000
221 -5.7753 2.00000
222 -5.7469 2.00000
223 -5.7301 2.00000
224 -5.6875 2.00000
225 -5.6680 2.00000
226 -5.6580 2.00000
227 -5.6146 2.00000
228 -5.5937 2.00000
229 -5.5522 2.00000
230 -5.5281 2.00000
231 -5.5077 2.00000
232 -5.4953 2.00000
233 -5.4933 2.00000
234 -5.4375 2.00000
235 -5.4264 2.00000
236 -5.3778 2.00000
237 -5.3543 2.00000
238 -5.3330 2.00000
239 -5.3022 2.00000
240 -5.2826 2.00000
241 -5.2592 2.00000
242 -5.2305 2.00000
243 -5.2176 2.00000
244 -5.1846 2.00000
245 -5.1656 2.00000
246 -5.1541 2.00000
247 -5.0942 2.00000
248 -5.0790 2.00000
249 -5.0682 2.00000
250 -5.0536 2.00000
251 -5.0325 2.00000
252 -4.9859 2.00000
253 -4.9559 2.00000
254 -4.9403 2.00000
255 -4.9118 2.00000
256 -4.8935 2.00000
257 -4.8282 2.00000
258 -4.8178 2.00000
259 -4.7926 2.00000
260 -4.7585 2.00000
261 -4.7442 2.00000
262 -4.7107 2.00000
263 -4.6686 2.00000
264 -4.6157 2.00000
265 -4.6042 2.00000
266 -4.5371 2.00000
267 -4.4647 2.00000
268 -4.3726 2.00000
269 -4.3240 2.00000
270 -4.2912 2.00000
271 -4.2680 2.00000
272 -4.1243 2.00000
273 -4.1175 2.00000
274 -4.0872 2.00000
275 -4.0593 2.00000
276 -3.9690 2.00000
277 -3.9665 2.00000
278 -3.8447 2.00000
279 -3.7890 2.00000
280 -3.6854 2.00000
281 -3.5802 2.00000
282 -3.5384 2.00000
283 -3.4289 2.00000
284 -3.4186 2.00000
285 -3.4002 2.00000
286 -3.3870 2.00000
287 -3.2529 2.00000
288 -3.1118 2.00000
289 -3.0394 2.00000
290 -2.9646 2.00000
291 -2.9114 2.00000
292 -2.8814 2.00000
293 -2.8488 2.00000
294 -2.8465 2.00000
295 -2.8267 2.00000
296 -2.7899 2.00000
297 -2.7600 2.00000
298 -2.7297 2.00000
299 -2.7192 2.00000
300 -2.6575 2.00000
301 -2.6111 2.00000
302 -2.6035 2.00000
303 -2.5780 2.00000
304 -2.5371 2.00000
305 -2.4917 2.00000
306 -2.4704 2.00000
307 -2.4514 2.00000
308 -2.3686 2.00000
309 -2.3550 2.00000
310 -2.3485 2.00000
311 -2.3314 2.00000
312 -2.2980 2.00000
313 -2.2762 2.00000
314 -2.2674 2.00000
315 -2.2108 2.00000
316 -2.1956 2.00000
317 -2.1642 2.00000
318 -2.0537 2.00000
319 -1.9676 2.00000
320 -1.9167 2.00000
321 -1.8750 2.00000
322 -1.8390 2.00000
323 -1.8279 2.00000
324 -1.7930 2.00000
325 -1.7833 2.00000
326 -1.7699 2.00000
327 -1.7533 2.00000
328 -1.7211 2.00000
329 -1.6636 2.00000
330 -1.6227 2.00000
331 -1.6169 2.00000
332 -1.5385 2.00000
333 -1.5268 2.00000
334 -1.4827 2.00000
335 -1.4774 2.00000
336 -1.4469 2.00000
337 -1.4297 2.00000
338 -1.3909 2.00000
339 -1.3729 2.00000
340 -1.2969 2.00000
341 -1.1862 2.00000
342 -0.8752 2.00239
343 -0.7010 2.04413
344 -0.6295 2.07046
345 -0.5342 1.97351
346 -0.5138 1.90950
347 0.5087 -0.00000
348 0.6124 -0.00000
349 0.8111 -0.00000
350 0.8695 -0.00000
351 1.0482 -0.00000
352 1.1758 -0.00000
353 1.6269 -0.00000
354 1.6456 -0.00000
355 1.7953 -0.00000
356 1.8185 -0.00000
357 1.8685 -0.00000
358 1.9361 -0.00000
359 1.9531 -0.00000
360 2.1396 -0.00000
361 2.2005 -0.00000
362 2.7051 -0.00000
363 2.9414 -0.00000
364 3.0371 -0.00000
365 3.0495 -0.00000
366 3.1010 -0.00000
367 3.1919 -0.00000
368 3.2151 -0.00000
369 3.2489 -0.00000
370 3.3301 -0.00000
371 3.3447 -0.00000
372 3.3812 -0.00000
373 3.4088 -0.00000
374 3.5000 -0.00000
375 3.5715 -0.00000
376 3.5741 -0.00000
377 3.6148 -0.00000
378 3.6334 -0.00000
379 3.7146 -0.00000
380 3.8022 -0.00000
381 3.8395 -0.00000
382 4.0144 -0.00000
383 4.0990 -0.00000
384 4.2009 -0.00000
385 4.4275 -0.00000
386 4.5923 -0.00000
387 4.6249 -0.00000
388 4.6562 -0.00000
389 4.6798 -0.00000
390 4.6967 -0.00000
391 4.7506 -0.00000
392 4.7828 -0.00000
393 4.8252 -0.00000
394 4.8490 -0.00000
395 4.8958 -0.00000
396 4.9656 0.00000
397 4.9839 0.00000
398 5.0129 0.00000
399 5.0337 0.00000
400 5.0571 0.00000
401 5.0737 0.00000
402 5.1224 0.00000
403 5.1321 0.00000
404 5.1638 0.00000
405 5.2471 0.00000
406 5.2759 0.00000
407 5.4033 0.00000
408 5.4505 0.00000
409 5.4987 0.00000
410 5.5625 0.00000
411 5.6368 0.00000
412 5.7000 0.00000
413 5.7387 0.00000
414 5.8310 0.00000
415 5.9060 0.00000
416 5.9770 0.00000
417 6.0184 0.00000
418 6.1144 0.00000
419 6.1834 0.00000
420 6.2061 0.00000
421 6.2502 0.00000
422 6.3074 0.00000
423 6.3563 0.00000
424 6.3918 0.00000
425 6.4019 0.00000
426 6.4613 0.00000
427 6.5463 0.00000
428 6.5944 0.00000
429 6.6284 0.00000
430 6.7046 0.00000
431 6.7305 0.00000
432 6.7465 0.00000
433 6.7622 0.00000
434 6.8110 0.00000
435 6.8226 0.00000
436 6.8793 0.00000
437 6.9151 0.00000
438 6.9442 0.00000
439 6.9677 0.00000
440 7.0240 0.00000
441 7.0334 0.00000
442 7.0621 0.00000
443 7.1074 0.00000
444 7.1637 0.00000
445 7.1735 0.00000
446 7.2055 0.00000
447 7.2262 0.00000
448 7.2563 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.117 -4.353 -0.452 -0.030 -0.311 -0.105 -0.003 -0.069
-4.353 2.230 0.286 0.051 0.239 0.067 0.003 0.045
-0.452 0.286 1.887 -0.198 0.246 0.204 -0.039 0.035
-0.030 0.051 -0.198 1.397 0.209 -0.039 0.118 0.027
-0.311 0.239 0.246 0.209 1.526 0.034 0.027 0.130
-0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3808.53385 72.21847 -2991.10581 -207.19831 2279.83980 1123.36906
Hartree 6001.02124 9645.92113 6506.24828 -325.66547 1158.97313 210.28913
E(xc) -2772.54274 -2774.43768 -2772.17645 0.97489 5.88014 4.89366
Local -10827.18380-18445.60928-12207.77930 559.27690 -3366.03045 -1253.89419
n-local -1259.98245 -1258.76165 -1257.91692 -8.07281 0.02399 -5.22032
augment 137.05394 139.37195 140.81192 -0.36301 2.28817 0.24830
Kinetic 11610.21663 11704.99728 11662.15966 -17.45807 -83.23197 -75.19947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6519589 -16.0006911 -19.4595435 1.4941224 -2.2571986 4.4861729
in kB -12.8808599 -10.4876395 -12.7547414 0.9793213 -1.4794790 2.9404583
external PRESSURE = -12.0410803 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.135E+02 -.765E+02 0.523E+02 0.146E+02 0.787E+02 -.354E+01 -.114E+01 -.227E+01 -.895E-03 -.249E-02 0.208E-02
-.558E+02 0.705E+02 -.960E+02 0.563E+02 -.711E+02 0.966E+02 -.524E+00 0.647E+00 -.585E+00 -.778E-03 0.179E-03 0.164E-02
-.514E+02 -.251E+02 -.192E+02 0.520E+02 0.261E+02 0.190E+02 -.593E+00 -.105E+01 0.215E+00 -.143E-02 0.620E-03 0.177E-02
-.288E+02 -.322E+01 -.382E+01 0.323E+02 0.408E+01 0.645E+01 -.355E+01 -.857E+00 -.264E+01 0.606E-04 0.270E-03 0.327E-02
-.542E+02 -.757E+02 -.509E+01 0.544E+02 0.791E+02 0.342E+01 -.158E+00 -.338E+01 0.167E+01 -.296E-02 0.414E-03 0.905E-03
-.594E+02 -.759E+01 0.210E+01 0.589E+02 0.807E+01 -.324E+01 0.535E+00 -.465E+00 0.114E+01 -.355E-02 0.264E-03 -.511E-03
-.399E+02 0.109E+03 -.435E+02 0.394E+02 -.111E+03 0.432E+02 0.449E+00 0.109E+01 0.270E+00 -.360E-02 -.975E-03 0.320E-04
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.125E+03 0.253E+00 0.292E+01 -.117E+01 -.240E-02 -.119E-03 0.224E-03
-.934E+01 0.696E+02 0.271E+02 0.683E+01 -.704E+02 -.306E+02 0.251E+01 0.814E+00 0.347E+01 -.331E-02 -.220E-02 0.638E-03
-.445E+02 0.230E+02 0.219E+02 0.416E+02 -.250E+02 -.248E+02 0.289E+01 0.195E+01 0.288E+01 -.166E-02 0.480E-02 -.104E-02
-.330E+02 0.228E+02 0.850E+01 0.343E+02 -.203E+02 -.294E+01 -.131E+01 -.252E+01 -.553E+01 -.122E-02 0.164E-02 -.238E-03
-.972E+02 -.433E+02 0.117E+03 0.987E+02 0.440E+02 -.118E+03 -.152E+01 -.676E+00 0.128E+01 -.435E-03 0.146E-02 -.366E-03
-.611E+02 -.899E+02 0.922E+02 0.631E+02 0.914E+02 -.928E+02 -.195E+01 -.145E+01 0.607E+00 -.774E-04 0.457E-03 -.210E-02
0.359E+02 -.383E+01 0.101E+03 -.361E+02 0.577E+00 -.108E+03 0.102E+00 0.325E+01 0.673E+01 -.676E-03 -.438E-03 -.442E-02
0.147E+03 0.601E+02 -.524E+01 -.148E+03 -.607E+02 0.629E+01 0.135E+01 0.609E+00 -.106E+01 -.247E-02 -.130E-03 -.131E-02
0.129E+03 0.994E+02 0.466E+01 -.130E+03 -.100E+03 -.463E+01 0.147E+01 0.907E+00 -.129E-01 -.227E-02 0.458E-03 -.112E-02
-.135E+02 -.720E+02 0.716E+02 0.172E+02 0.785E+02 -.699E+02 -.363E+01 -.654E+01 -.172E+01 0.217E-02 0.524E-02 0.532E-03
-.103E+03 0.954E+01 0.629E+02 0.105E+03 -.112E+02 -.632E+02 -.197E+01 0.163E+01 0.280E+00 0.137E-02 0.203E-02 0.564E-03
-.140E+03 -.170E+02 0.231E+02 0.142E+03 0.166E+02 -.234E+02 -.223E+01 0.413E+00 0.326E+00 0.302E-03 0.528E-03 0.708E-03
-.264E+02 -.227E+01 0.363E+02 0.239E+02 -.308E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 0.593E-04 0.147E-03 0.814E-03
0.621E+02 -.837E+02 0.127E+02 -.635E+02 0.845E+02 -.120E+02 0.143E+01 -.831E+00 -.726E+00 0.111E-03 0.622E-03 0.200E-03
0.913E+02 -.600E+02 0.643E+02 -.933E+02 0.600E+02 -.643E+02 0.200E+01 -.501E-01 0.582E-01 0.223E-04 0.272E-02 0.302E-03
-.339E+02 -.164E+02 -.254E+02 0.348E+02 0.199E+02 0.277E+02 -.925E+00 -.354E+01 -.232E+01 0.253E-03 -.135E-02 0.893E-03
-.428E+02 0.289E+02 -.463E+02 0.438E+02 -.289E+02 0.472E+02 -.964E+00 -.422E-01 -.915E+00 0.630E-03 0.535E-03 0.428E-03
0.347E+02 -.468E+02 -.107E+02 -.351E+02 0.479E+02 0.111E+02 0.469E+00 -.111E+01 -.338E+00 0.102E-02 0.265E-04 0.180E-03
-.295E+02 -.306E+02 -.224E+02 0.310E+02 0.336E+02 0.253E+02 -.157E+01 -.297E+01 -.297E+01 0.719E-03 -.709E-03 0.986E-03
0.106E+03 -.646E+02 -.281E+01 -.109E+03 0.664E+02 0.153E+01 0.231E+01 -.179E+01 0.127E+01 0.131E-02 -.948E-03 -.681E-03
0.983E+02 -.195E+02 -.290E+02 -.992E+02 0.195E+02 0.283E+02 0.896E+00 0.115E-01 0.766E+00 0.195E-02 -.817E-03 -.130E-02
0.291E+02 0.523E+02 -.660E+02 -.287E+02 -.536E+02 0.659E+02 -.392E+00 0.126E+01 0.126E+00 0.203E-02 -.575E-03 -.714E-03
-.469E+02 0.830E+02 -.776E+02 0.494E+02 -.852E+02 0.793E+02 -.247E+01 0.215E+01 -.169E+01 0.118E-02 -.169E-04 -.750E-04
0.829E+02 0.255E+02 -.413E+02 -.849E+02 -.285E+02 0.388E+02 0.204E+01 0.299E+01 0.249E+01 0.288E-02 0.110E-02 -.323E-03
0.645E+02 0.179E+02 -.503E+02 -.658E+02 -.217E+02 0.486E+02 0.126E+01 0.373E+01 0.174E+01 0.365E-02 0.523E-03 -.612E-03
0.789E+02 -.554E+02 -.595E+02 -.747E+02 0.609E+02 0.604E+02 -.416E+01 -.549E+01 -.877E+00 0.272E-02 0.654E-03 -.885E-03
0.270E+02 0.601E+02 -.142E+03 -.266E+02 -.614E+02 0.145E+03 -.396E+00 0.132E+01 -.249E+01 0.105E-02 0.168E-02 -.224E-02
-.397E+02 0.551E+02 -.126E+03 0.407E+02 -.556E+02 0.127E+03 -.106E+01 0.466E+00 -.147E+01 0.460E-03 0.216E-02 -.195E-02
0.708E+02 0.124E+02 -.352E+01 -.762E+02 -.171E+02 0.327E+01 0.539E+01 0.469E+01 0.255E+00 0.500E-03 -.279E-03 0.111E-02
0.116E+03 -.859E+02 0.766E+02 -.117E+03 0.885E+02 -.787E+02 0.626E+00 -.260E+01 0.215E+01 0.247E-02 -.113E-02 0.188E-02
0.134E+03 -.801E+02 0.651E+02 -.135E+03 0.811E+02 -.671E+02 0.106E+01 -.957E+00 0.206E+01 0.320E-02 -.135E-02 0.116E-02
-.420E+02 -.746E+01 -.548E+02 0.437E+02 0.967E+01 0.612E+02 -.170E+01 -.223E+01 -.640E+01 -.486E-03 -.649E-03 0.977E-03
-.163E+03 0.373E+01 0.270E+01 0.165E+03 -.438E+01 -.386E+01 -.204E+01 0.644E+00 0.115E+01 -.405E-02 -.999E-03 0.384E-03
-.189E+03 -.175E+02 -.243E+02 0.191E+03 0.171E+02 0.244E+02 -.217E+01 0.378E+00 -.123E+00 -.424E-02 -.704E-03 -.193E-03
-.770E+02 -.291E+02 0.198E+02 0.763E+02 0.281E+02 -.263E+02 0.693E+00 0.101E+01 0.650E+01 -.891E-03 -.494E-03 -.691E-03
0.798E+02 -.501E+02 -.395E+02 -.812E+02 0.506E+02 0.401E+02 0.141E+01 -.502E+00 -.651E+00 0.278E-02 -.651E-03 -.133E-02
0.129E+03 -.899E+01 -.145E+02 -.131E+03 0.923E+01 0.142E+02 0.214E+01 -.241E+00 0.307E+00 0.282E-02 -.828E-03 -.176E-02
-.295E+02 -.872E+01 -.350E+02 0.292E+02 0.107E+02 0.389E+02 0.254E+00 -.201E+01 -.387E+01 0.874E-04 0.102E-02 -.290E-02
0.487E+02 0.293E+02 0.848E+01 -.496E+02 -.296E+02 -.748E+01 0.830E+00 0.290E+00 -.997E+00 -.310E-03 0.160E-02 -.947E-03
-.511E+02 -.618E+02 0.586E+02 0.517E+02 0.628E+02 -.581E+02 -.622E+00 -.997E+00 -.465E+00 -.931E-03 0.107E-02 -.102E-02
-.396E+02 -.486E+02 0.125E+02 0.389E+02 0.494E+02 -.837E+01 0.767E+00 -.707E+00 -.408E+01 -.252E-02 -.919E-03 -.970E-03
-.102E+03 -.791E+02 0.989E+02 0.104E+03 0.809E+02 -.990E+02 -.244E+01 -.185E+01 0.126E+00 -.976E-03 0.654E-03 -.560E-03
-.196E+02 -.181E+02 0.920E+02 0.204E+02 0.180E+02 -.926E+02 -.783E+00 0.650E-01 0.611E+00 -.830E-03 0.271E-03 -.242E-03
0.114E+03 0.444E+02 0.797E+02 -.115E+03 -.451E+02 -.800E+02 0.905E+00 0.683E+00 0.308E+00 -.379E-03 0.521E-03 0.476E-03
0.138E+03 0.829E+02 0.267E+02 -.141E+03 -.852E+02 -.264E+02 0.257E+01 0.225E+01 -.276E+00 -.333E-03 0.873E-03 0.167E-03
0.739E+02 0.296E+02 0.627E+02 -.727E+02 -.307E+02 -.663E+02 -.121E+01 0.116E+01 0.359E+01 0.880E-03 0.740E-03 0.129E-02
-.183E+02 -.439E+02 0.125E+02 0.173E+02 0.473E+02 -.170E+02 0.998E+00 -.341E+01 0.451E+01 -.214E-02 0.341E-03 0.255E-03
0.375E+02 -.156E+02 -.693E+02 -.392E+02 0.173E+02 0.750E+02 0.171E+01 -.174E+01 -.571E+01 -.612E-03 -.111E-02 0.136E-02
0.160E+03 0.218E+02 0.441E+01 -.163E+03 -.225E+02 -.593E+01 0.244E+01 0.739E+00 0.152E+01 0.275E-02 -.623E-03 0.628E-03
0.156E+03 0.153E+02 -.284E+02 -.158E+03 -.159E+02 0.281E+02 0.152E+01 0.607E+00 0.240E+00 0.272E-02 -.709E-03 -.125E-02
-.154E+02 -.385E+02 -.260E+02 0.172E+02 0.367E+02 0.187E+02 -.175E+01 0.180E+01 0.727E+01 0.103E-02 -.145E-02 -.355E-02
-.151E+03 -.865E+02 -.125E+03 0.153E+03 0.873E+02 0.126E+03 -.171E+01 -.714E+00 -.870E+00 -.112E-02 -.147E-02 -.989E-03
-.144E+03 -.390E+02 -.993E+02 0.146E+03 0.388E+02 0.997E+02 -.227E+01 0.273E+00 -.342E+00 -.237E-02 -.175E-02 -.384E-03
0.235E+01 -.262E+02 -.156E+02 -.834E+01 0.297E+02 0.180E+02 0.599E+01 -.347E+01 -.244E+01 -.333E-03 0.107E-02 -.321E-03
0.372E+02 -.376E+02 0.104E+03 -.377E+02 0.381E+02 -.106E+03 0.476E+00 -.537E+00 0.262E+01 0.109E-02 0.520E-03 -.303E-03
0.970E+02 -.627E+02 0.127E+03 -.979E+02 0.636E+02 -.128E+03 0.884E+00 -.923E+00 0.110E+01 0.159E-02 0.209E-03 -.425E-03
0.309E+02 0.401E+02 0.480E+02 -.273E+02 -.440E+02 -.511E+02 -.363E+01 0.387E+01 0.305E+01 0.879E-03 0.168E-03 -.363E-03
-.169E+02 0.500E+02 -.114E+03 0.169E+02 -.498E+02 0.115E+03 0.425E-01 -.204E+00 -.922E+00 0.902E-03 0.505E-03 0.547E-05
-.758E+02 0.533E+02 -.944E+02 0.768E+02 -.541E+02 0.955E+02 -.985E+00 0.791E+00 -.113E+01 0.135E-02 0.279E-03 0.101E-03
0.549E+02 -.160E+01 0.407E+02 -.566E+02 0.431E+01 -.379E+02 0.166E+01 -.270E+01 -.282E+01 -.535E-03 -.117E-02 -.979E-03
0.824E+02 0.510E+02 0.434E+02 -.835E+02 -.515E+02 -.430E+02 0.111E+01 0.560E+00 -.409E+00 -.375E-03 -.774E-03 -.453E-03
-.303E+02 -.225E+02 0.200E+02 0.305E+02 0.234E+02 -.193E+02 -.166E+00 -.954E+00 -.672E+00 0.690E-03 -.693E-03 -.481E-03
0.391E+02 -.936E+01 0.206E+02 -.416E+02 0.111E+02 -.175E+02 0.242E+01 -.175E+01 -.307E+01 -.126E-03 -.145E-02 -.512E-04
-.116E+03 -.444E+02 -.417E+01 0.119E+03 0.465E+02 0.409E+01 -.266E+01 -.212E+01 0.777E-01 0.727E-03 -.485E-04 0.463E-03
-.793E+02 0.188E+02 -.182E+02 0.804E+02 -.185E+02 0.178E+02 -.108E+01 -.260E+00 0.358E+00 0.899E-05 -.357E-03 0.335E-03
0.581E+02 0.920E+02 0.509E+00 -.587E+02 -.927E+02 -.125E+01 0.574E+00 0.758E+00 0.734E+00 -.506E-03 -.208E-03 0.166E-03
0.139E+03 0.962E+02 0.387E+02 -.141E+03 -.979E+02 -.389E+02 0.240E+01 0.176E+01 0.192E+00 -.266E-03 -.252E-03 -.141E-03
-.697E+01 0.750E+02 0.307E+01 0.944E+01 -.773E+02 -.576E+01 -.245E+01 0.225E+01 0.269E+01 -.929E-03 -.577E-03 0.289E-04
-.523E+02 0.446E+02 -.424E+02 0.535E+02 -.475E+02 0.394E+02 -.119E+01 0.289E+01 0.294E+01 -.209E-03 -.112E-02 -.261E-03
-.186E+02 0.963E+00 -.745E+02 0.156E+02 0.437E+01 0.767E+02 0.300E+01 -.532E+01 -.211E+01 -.156E-02 0.418E-04 0.300E-03
0.771E+02 0.651E+02 0.535E+02 -.788E+02 -.668E+02 -.550E+02 0.179E+01 0.163E+01 0.148E+01 -.226E-02 0.876E-03 0.671E-03
0.717E+02 0.623E+02 0.146E+02 -.738E+02 -.631E+02 -.150E+02 0.209E+01 0.801E+00 0.333E+00 -.180E-02 0.583E-03 0.780E-03
-.750E+02 0.336E+02 -.643E+02 0.783E+02 -.402E+02 0.629E+02 -.328E+01 0.659E+01 0.135E+01 -.220E-02 0.111E-05 0.266E-03
-.144E+03 -.656E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.118E+01 -.877E+00 -.168E-02 0.930E-03 0.285E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.148E+03 -.255E+01 -.100E+00 -.147E+01 -.644E-03 0.691E-03 0.640E-03
-.473E+02 -.546E+02 0.331E+02 0.443E+02 0.545E+02 -.371E+02 0.299E+01 0.147E+00 0.390E+01 -.124E-03 -.146E-02 0.179E-03
0.555E+00 -.714E+02 -.464E+02 0.954E-01 0.726E+02 0.484E+02 -.667E+00 -.123E+01 -.201E+01 -.577E-05 -.388E-03 0.198E-03
0.118E+03 0.110E+01 0.125E+02 -.120E+03 -.218E+01 -.118E+02 0.203E+01 0.108E+01 -.773E+00 0.313E-03 -.136E-02 0.132E-03
-.217E+02 0.832E+01 0.831E+02 0.254E+02 -.118E+02 -.795E+02 -.369E+01 0.348E+01 -.364E+01 0.406E-03 -.163E-02 -.111E-02
-.837E+02 -.707E+02 0.156E+03 0.853E+02 0.714E+02 -.158E+03 -.160E+01 -.605E+00 0.142E+01 -.330E-03 -.212E-02 -.434E-03
-.135E+03 -.559E+02 0.684E+02 0.138E+03 0.558E+02 -.685E+02 -.318E+01 0.162E+00 0.138E+00 -.101E-02 -.222E-02 0.130E-03
0.411E+02 -.239E+02 0.553E+02 -.417E+02 0.283E+02 -.577E+02 0.559E+00 -.441E+01 0.249E+01 0.113E-02 0.439E-03 -.278E-02
0.954E+01 -.263E+02 -.194E+02 -.102E+02 0.278E+02 0.193E+02 0.696E+00 -.151E+01 0.411E-01 0.527E-03 -.355E-03 -.373E-03
-.758E+02 0.725E+01 0.111E+03 0.758E+02 -.636E+01 -.112E+03 -.747E-01 -.879E+00 0.138E+01 0.379E-03 -.161E-02 -.283E-03
-.152E+02 -.257E+02 0.966E+02 0.129E+02 0.297E+02 -.981E+02 0.231E+01 -.402E+01 0.157E+01 -.126E-03 -.182E-02 -.149E-02
-.132E+03 0.542E+02 0.166E+03 0.133E+03 -.549E+02 -.169E+03 -.879E+00 0.605E+00 0.298E+01 0.617E-03 -.576E-03 -.564E-03
-.105E+03 0.535E+02 0.799E+02 0.106E+03 -.542E+02 -.806E+02 -.520E+00 0.723E+00 0.718E+00 0.132E-02 0.610E-03 -.101E-03
-.454E+02 -.275E+01 -.804E+02 0.456E+02 0.243E+01 0.812E+02 -.223E+00 0.310E+00 -.834E+00 0.945E-03 0.123E-02 0.453E-03
0.235E+02 -.376E+02 -.135E+03 -.251E+02 0.384E+02 0.138E+03 0.161E+01 -.876E+00 -.269E+01 0.676E-03 0.613E-03 0.651E-03
-.180E+02 0.207E+02 -.454E+02 0.202E+02 -.244E+02 0.465E+02 -.227E+01 0.360E+01 -.111E+01 0.692E-03 0.156E-02 0.194E-02
-.286E+02 0.710E+02 0.373E+02 0.311E+02 -.741E+02 -.350E+02 -.254E+01 0.304E+01 -.233E+01 0.194E-02 0.509E-03 0.164E-02
0.407E+02 -.336E+02 0.624E+02 -.439E+02 0.386E+02 -.648E+02 0.316E+01 -.492E+01 0.235E+01 0.202E-02 0.655E-03 0.918E-03
0.659E+02 0.830E+02 0.157E+03 -.665E+02 -.847E+02 -.158E+03 0.609E+00 0.165E+01 0.114E+01 0.145E-02 -.111E-02 -.122E-02
0.836E+02 0.476E+02 0.161E+03 -.846E+02 -.484E+02 -.162E+03 0.100E+01 0.851E+00 0.174E+01 0.176E-02 -.243E-02 -.120E-02
0.184E+02 0.140E+02 0.299E+02 -.141E+02 -.195E+02 -.285E+02 -.433E+01 0.551E+01 -.134E+01 0.384E-02 -.218E-02 0.134E-02
-.870E+01 -.111E+03 -.662E+02 0.900E+01 0.112E+03 0.675E+02 -.310E+00 -.192E+01 -.128E+01 0.372E-02 -.641E-03 0.236E-02
-.448E+02 -.962E+02 -.715E+02 0.458E+02 0.969E+02 0.729E+02 -.916E+00 -.703E+00 -.137E+01 0.224E-02 0.845E-03 0.123E-02
0.634E+02 -.443E+01 0.321E+02 -.674E+02 0.635E+01 -.386E+02 0.406E+01 -.192E+01 0.649E+01 -.125E-02 0.165E-02 -.179E-02
0.112E+03 -.488E+02 -.874E+02 -.114E+03 0.498E+02 0.893E+02 0.188E+01 -.100E+01 -.189E+01 -.350E-02 0.275E-02 -.406E-03
0.108E+03 -.739E+02 -.426E+02 -.109E+03 0.746E+02 0.422E+02 0.971E+00 -.687E+00 0.327E+00 -.277E-02 0.149E-02 0.574E-03
0.451E+02 -.430E+02 0.295E+02 -.463E+02 0.439E+02 -.313E+02 0.130E+01 -.849E+00 0.179E+01 -.163E-02 0.595E-03 -.662E-03
-.271E+02 0.451E+02 0.582E+02 0.268E+02 -.449E+02 -.593E+02 0.316E+00 -.211E+00 0.111E+01 0.856E-03 -.404E-03 -.247E-02
-.610E+02 0.709E+02 0.535E+02 0.621E+02 -.714E+02 -.547E+02 -.107E+01 0.455E+00 0.124E+01 0.161E-02 -.339E-03 -.317E-02
0.108E+03 0.549E+01 0.640E+02 -.113E+03 -.533E+01 -.655E+02 0.491E+01 -.157E+00 0.146E+01 -.133E-02 -.270E-03 0.188E-02
-.129E+03 0.350E+02 -.875E+01 0.137E+03 -.361E+02 0.770E+01 -.822E+01 0.114E+01 0.104E+01 -.239E-02 0.781E-03 0.873E-03
-.407E+02 0.392E+02 0.502E+02 0.424E+02 -.409E+02 -.532E+02 -.175E+01 0.163E+01 0.304E+01 -.625E-03 -.121E-02 0.485E-03
0.825E+02 -.721E+02 -.120E+03 -.836E+02 0.745E+02 0.125E+03 0.108E+01 -.246E+01 -.468E+01 0.567E-02 0.243E-02 -.527E-03
-.968E+02 -.141E+02 0.730E+02 0.100E+03 0.131E+02 -.754E+02 -.354E+01 0.105E+01 0.236E+01 -.113E-02 0.290E-03 -.365E-02
0.699E+02 0.241E+01 -.746E+02 -.682E+02 -.389E+01 0.766E+02 -.166E+01 0.147E+01 -.201E+01 -.153E-02 -.436E-03 0.318E-02
0.309E+02 0.627E+02 0.117E+03 -.327E+02 -.645E+02 -.121E+03 0.174E+01 0.175E+01 0.351E+01 0.798E-03 -.548E-03 -.481E-03
-.397E+00 0.213E+02 -.135E+03 0.805E+00 -.218E+02 0.140E+03 -.423E+00 0.491E+00 -.540E+01 -.774E-03 -.101E-02 -.337E-03
0.114E+02 0.896E+02 0.834E+02 -.145E+02 -.965E+02 -.858E+02 0.305E+01 0.693E+01 0.238E+01 -.298E-03 -.107E-02 -.329E-02
0.655E+02 -.280E+02 0.682E+02 -.666E+02 0.286E+02 -.699E+02 0.108E+01 -.632E+00 0.174E+01 0.251E-02 0.245E-03 0.169E-02
0.134E+03 0.844E+01 0.207E+02 -.158E+03 -.234E+02 0.934E+01 0.247E+02 0.150E+02 -.300E+02 -.150E-02 0.137E-02 -.197E-02
0.629E+02 0.173E+03 -.167E+03 -.824E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.898E-03 -.278E-02 0.106E-02
0.723E+02 -.186E+03 0.237E+03 -.827E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.350E+02 -.195E-02 0.156E-02 0.229E-02
-.270E+02 0.284E+03 -.140E+03 0.361E+02 -.328E+03 0.175E+03 -.907E+01 0.433E+02 -.346E+02 -.514E-02 -.147E-02 0.153E-02
-.169E+03 -.276E+03 0.218E+02 0.183E+03 0.329E+03 -.293E+02 -.140E+02 -.533E+02 0.749E+01 -.175E-02 0.548E-02 -.275E-03
-.640E+02 -.227E+02 0.104E+03 0.841E+02 0.351E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.178E-02 -.114E-02 0.400E-02
-.103E+03 0.247E+03 -.119E+03 0.130E+03 -.295E+03 0.135E+03 -.275E+02 0.473E+02 -.162E+02 -.175E-03 -.194E-02 0.256E-02
0.158E+03 -.624E+02 0.176E+03 -.196E+03 0.790E+02 -.213E+03 0.381E+02 -.166E+02 0.362E+02 -.108E-02 -.691E-03 0.233E-03
-.117E+03 0.813E+02 -.250E+03 0.158E+03 -.990E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.341E-02 0.935E-03 -.127E-02
0.180E+03 -.202E+03 -.101E+03 -.213E+03 0.246E+03 0.914E+02 0.329E+02 -.441E+02 0.915E+01 0.362E-02 0.212E-02 -.229E-02
-.156E+03 -.259E+02 -.142E+03 0.187E+03 0.180E+02 0.170E+03 -.311E+02 0.786E+01 -.278E+02 0.115E-02 -.462E-03 -.154E-02
-.242E+02 0.216E+03 0.102E+02 -.236E+01 -.262E+03 -.200E+02 0.266E+02 0.461E+02 0.985E+01 -.528E-03 0.263E-03 -.280E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.389E+02 -.345E+02 0.227E+02 -.307E-02 -.162E-02 0.382E-03
0.345E+03 0.132E+03 0.792E+01 -.395E+03 -.152E+03 0.180E+01 0.502E+02 0.199E+02 -.973E+01 0.976E-03 0.140E-02 0.163E-02
-.252E+03 -.100E+03 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.403E+01 -.409E+02 -.221E-02 -.259E-02 0.897E-04
-.213E+03 -.564E+02 -.193E+03 0.234E+03 0.826E+02 0.218E+03 -.211E+02 -.262E+02 -.248E+02 -.161E-02 0.898E-04 0.705E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.119E-02 0.748E-03 -.859E-03
-.112E+03 -.665E+02 0.196E+03 0.156E+03 0.919E+02 -.216E+03 -.440E+02 -.254E+02 0.200E+02 -.320E-03 -.225E-02 0.616E-03
0.218E+03 0.159E+03 0.157E+02 -.269E+03 -.177E+03 -.635E+01 0.506E+02 0.186E+02 -.931E+01 -.797E-03 -.118E-04 0.433E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 0.992E-03 0.280E-03 -.753E-03
0.113E+03 -.982E+02 -.968E+02 -.122E+03 0.126E+03 0.130E+03 0.838E+01 -.276E+02 -.331E+02 0.125E-02 0.114E-02 0.225E-02
0.218E+03 0.528E+02 -.135E+03 -.243E+03 -.633E+02 0.181E+03 0.254E+02 0.105E+02 -.455E+02 0.979E-03 0.963E-03 0.108E-02
-.226E+03 0.104E+03 0.314E+03 0.261E+03 -.130E+03 -.352E+03 -.342E+02 0.257E+02 0.372E+02 -.363E-02 -.184E-02 0.200E-03
0.883E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.315E+03 0.240E+02 -.269E+02 -.412E+02 0.212E-02 0.804E-03 0.101E-02
-.104E+02 0.831E+02 0.275E+03 0.172E+02 -.826E+02 -.331E+03 -.679E+01 -.455E+00 0.559E+02 0.403E-02 0.150E-02 -.224E-02
-.104E+02 -.422E+02 0.211E+01 0.106E+02 0.477E+02 -.437E+01 -.209E+00 -.554E+01 0.227E+01 -.712E-03 0.138E-03 0.402E-03
-.433E+01 0.563E+02 -.475E+02 0.382E+01 -.617E+02 0.499E+02 0.510E+00 0.535E+01 -.244E+01 -.436E-03 0.123E-03 -.162E-03
-.423E+02 -.142E+02 0.545E+02 0.457E+02 0.156E+02 -.590E+02 -.340E+01 -.147E+01 0.455E+01 -.664E-04 0.171E-03 -.480E-04
-.242E+02 -.426E+02 0.187E+02 0.281E+02 0.470E+02 -.182E+02 -.385E+01 -.441E+01 -.440E+00 -.174E-03 -.193E-03 -.107E-03
0.608E+02 0.206E+02 -.199E+02 -.644E+02 -.217E+02 0.243E+02 0.362E+01 0.114E+01 -.436E+01 -.652E-03 -.290E-03 -.129E-03
0.564E+02 0.469E+02 -.268E+01 -.603E+02 -.512E+02 0.213E+01 0.393E+01 0.427E+01 0.544E+00 -.540E-03 -.191E-03 -.370E-03
-.347E+02 0.257E+02 0.194E+02 0.383E+02 -.300E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 0.505E-03 0.123E-03 0.703E-04
-.639E+02 -.499E+01 -.130E+01 0.698E+02 0.518E+01 0.186E+01 -.585E+01 -.185E+00 -.549E+00 0.130E-03 -.765E-04 0.279E-05
0.289E+02 -.351E+02 -.113E+02 -.322E+02 0.394E+02 0.135E+02 0.337E+01 -.420E+01 -.227E+01 -.156E-03 0.848E-05 -.711E-04
0.440E+02 0.109E+01 0.173E+02 -.498E+02 -.191E+01 -.174E+02 0.579E+01 0.820E+00 0.816E-02 -.412E-03 0.513E-03 0.148E-04
0.399E+02 -.227E+02 0.225E+01 -.440E+02 0.261E+02 -.478E+01 0.415E+01 -.335E+01 0.254E+01 0.167E-03 -.176E-03 0.722E-04
-.236E+02 0.309E+02 -.249E+02 0.279E+02 -.342E+02 0.275E+02 -.427E+01 0.329E+01 -.252E+01 0.355E-03 0.113E-04 0.142E-04
-.247E+01 0.382E+02 -.615E+02 0.259E+01 -.427E+02 0.655E+02 -.131E+00 0.450E+01 -.397E+01 0.332E-03 0.297E-03 -.395E-03
-.431E+02 0.233E+02 -.558E+02 0.472E+02 -.236E+02 0.600E+02 -.407E+01 0.247E+00 -.416E+01 -.117E-03 0.604E-03 -.650E-03
0.324E+02 -.249E+02 0.332E+02 -.327E+02 0.296E+02 -.369E+02 0.275E+00 -.470E+01 0.371E+01 0.364E-03 -.352E-03 0.490E-03
0.404E+02 -.271E+02 0.348E+02 -.448E+02 0.277E+02 -.387E+02 0.436E+01 -.591E+00 0.394E+01 0.755E-03 -.180E-03 0.393E-03
-.561E+02 0.216E+01 0.157E+02 0.605E+02 -.354E+01 -.194E+02 -.434E+01 0.137E+01 0.369E+01 -.991E-03 -.851E-04 0.359E-03
-.711E+02 -.905E+01 -.117E+02 0.767E+02 0.925E+01 0.134E+02 -.561E+01 -.201E+00 -.165E+01 -.919E-03 -.114E-03 -.221E-03
0.452E+02 -.286E+02 -.233E+02 -.495E+02 0.301E+02 0.268E+02 0.432E+01 -.157E+01 -.356E+01 0.640E-03 -.110E-03 -.290E-03
0.751E+02 -.191E+01 0.972E+01 -.807E+02 0.153E+01 -.114E+02 0.560E+01 0.376E+00 0.167E+01 0.906E-03 -.156E-03 -.364E-03
-.519E+02 -.367E+02 0.303E+02 0.566E+02 0.403E+02 -.305E+02 -.469E+01 -.361E+01 0.279E+00 -.379E-03 0.157E-03 0.108E-05
0.483E+02 0.329E+02 -.624E+01 -.530E+02 -.365E+02 0.648E+01 0.467E+01 0.363E+01 -.241E+00 -.868E-04 -.270E-04 -.594E-05
0.655E+02 0.180E+02 0.124E+02 -.696E+02 -.202E+02 -.162E+02 0.417E+01 0.218E+01 0.374E+01 0.761E-03 0.916E-05 0.328E-03
0.653E+02 0.122E+02 -.874E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.233E+00 -.155E+01 0.865E-03 -.272E-04 -.239E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 -.149E-03 -.229E-03 -.121E-03
-.711E+02 -.825E+01 -.314E+02 0.769E+02 0.800E+01 0.301E+02 -.576E+01 0.241E+00 0.133E+01 -.532E-03 -.108E-03 0.936E-04
0.119E+02 -.690E+01 0.420E+02 -.112E+02 0.719E+01 -.479E+02 -.730E+00 -.286E+00 0.589E+01 0.518E-03 -.449E-04 0.116E-03
0.484E+02 -.339E+02 0.470E+02 -.522E+02 0.367E+02 -.503E+02 0.384E+01 -.282E+01 0.332E+01 0.474E-03 -.101E-03 -.300E-04
-.184E+01 0.146E+02 -.592E+02 0.139E+01 -.144E+02 0.649E+02 0.445E+00 -.222E+00 -.569E+01 0.235E-03 -.306E-06 -.178E-04
-.374E+02 0.287E+02 -.382E+02 0.414E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.319E+01 0.386E-03 -.623E-04 0.188E-03
-.402E+02 -.250E+02 -.962E+01 0.450E+02 0.286E+02 0.971E+01 -.473E+01 -.359E+01 -.947E-01 0.493E-03 0.156E-03 0.102E-03
0.556E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.486E+01 0.336E+01 0.999E-01 -.835E-04 -.158E-03 -.512E-04
0.413E+02 0.309E+02 0.387E+02 -.446E+02 -.353E+02 -.411E+02 0.323E+01 0.444E+01 0.244E+01 -.357E-03 0.199E-03 0.240E-03
0.479E+02 0.295E+02 0.112E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.395E-01 0.822E+00 -.331E-03 0.191E-03 0.350E-03
-.457E+02 -.329E+02 -.478E+02 0.485E+02 0.372E+02 0.506E+02 -.282E+01 -.425E+01 -.280E+01 -.220E-03 0.360E-03 0.506E-04
-.680E+02 -.673E+01 -.523E+02 0.737E+02 0.605E+01 0.539E+02 -.575E+01 0.676E+00 -.155E+01 0.250E-03 0.306E-03 0.330E-03
0.624E+01 -.262E+02 -.577E+02 -.793E+01 0.278E+02 0.629E+02 0.170E+01 -.163E+01 -.518E+01 -.341E-03 -.540E-04 0.294E-03
0.732E+02 0.114E+02 -.226E+00 -.790E+02 -.122E+02 0.137E+01 0.573E+01 0.798E+00 -.114E+01 -.378E-04 -.264E-03 0.707E-04
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 -.257E-03 -.415E-03 -.578E-04
-.410E+02 -.186E+02 0.139E+02 0.468E+02 0.198E+02 -.149E+02 -.576E+01 -.111E+01 0.984E+00 -.387E-03 -.420E-03 0.111E-03
-.405E+02 0.217E+02 0.636E+02 0.428E+02 -.231E+02 -.688E+02 -.231E+01 0.135E+01 0.526E+01 0.102E-03 -.117E-03 -.159E-03
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.241E+01 -.138E+01 -.522E+01 0.134E-03 0.270E-03 0.244E-03
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.548E+02 -.581E+02 0.550E-01 0.503E+01 0.300E+01 0.337E-03 -.191E-03 -.333E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.660E+02 0.354E+01 0.619E+00 0.463E+01 0.143E-03 -.653E-03 -.509E-03
-.159E-01 -.462E+02 -.372E+02 -.945E-01 0.512E+02 0.401E+02 0.114E+00 -.506E+01 -.295E+01 0.583E-03 -.109E-03 0.322E-03
-.276E+02 -.338E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.335E+01 -.461E+00 -.477E+01 0.272E-03 -.685E-04 -.682E-04
0.377E+02 -.162E+02 -.447E+02 -.398E+02 0.176E+02 0.500E+02 0.207E+01 -.137E+01 -.534E+01 -.631E-03 0.379E-03 0.166E-03
0.438E+02 -.295E+02 -.179E+02 -.486E+02 0.326E+02 0.184E+02 0.482E+01 -.310E+01 -.422E+00 -.335E-03 -.158E-04 0.426E-04
-.142E+02 0.262E+02 0.247E+02 0.164E+02 -.277E+02 -.298E+02 -.221E+01 0.152E+01 0.507E+01 0.364E-03 -.374E-04 -.352E-03
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.466E+00 0.919E-03 -.287E-03 -.534E-03
0.560E+02 0.242E+01 0.320E+02 -.616E+02 -.428E+01 -.364E+02 0.558E+01 0.185E+01 0.434E+01 -.440E-03 0.955E-04 0.254E-03
0.934E+01 -.179E+02 0.175E+02 -.123E+02 0.197E+02 -.223E+02 0.292E+01 -.181E+01 0.486E+01 -.469E-03 0.197E-03 -.476E-03
-----------------------------------------------------------------------------------------------
0.826E+01 0.477E+01 0.608E+02 -.357E-12 0.107E-12 0.529E-12 -.829E+01 -.481E+01 -.607E+02 -.461E-02 0.134E-02 -.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60761 6.01843 11.88876 -0.008430 -0.016001 -0.001605
0.30000 6.71934 12.48943 -0.001095 -0.002485 -0.002561
0.38445 7.99428 11.91152 0.011572 0.000226 0.008947
12.77672 8.10880 10.87906 -0.001908 -0.003411 0.000434
1.30609 8.93825 12.34859 0.009297 0.020351 -0.000291
2.11906 8.52354 13.39696 0.001799 0.012715 -0.002380
2.04666 7.20703 0.48761 0.001223 0.003614 0.002353
1.14118 6.25321 0.03866 0.000508 -0.015275 0.013475
2.89602 7.17922 1.70647 -0.002688 0.000141 -0.002348
3.01226 9.32223 0.76683 0.006744 0.009591 0.004220
3.65549 9.07802 3.13517 0.000673 0.012971 0.022651
4.59167 10.10062 3.27489 0.004510 0.001461 -0.005172
4.67873 10.81608 4.47042 -0.002860 0.000778 0.003617
3.82276 10.48995 5.52009 -0.008490 -0.000913 0.012090
2.89269 9.44986 5.38972 0.009827 0.006938 -0.019016
2.80943 8.74479 4.20244 0.008861 0.017515 0.008276
4.46853 12.29596 7.04204 -0.010928 -0.017400 -0.004786
5.85709 12.39805 7.07813 -0.006406 0.004533 0.002176
6.43713 0.05443 7.62597 -0.001155 0.002979 0.002975
5.62708 1.06122 8.15505 -0.006806 0.003147 -0.002071
4.23413 0.96521 8.07598 0.012795 -0.011354 -0.003623
3.66124 13.31600 7.53388 0.008040 0.005476 0.003752
7.18172 2.08660 9.85376 0.002524 -0.004036 0.005279
7.30124 3.45709 10.42375 -0.006328 -0.006568 -0.002631
6.34081 4.27052 9.81461 0.006243 -0.006764 0.004531
5.65379 3.47276 8.77661 -0.010318 -0.008759 -0.013801
6.13551 5.60053 10.16891 -0.014365 0.019557 -0.010711
7.00964 6.08391 11.13434 0.007227 0.005148 0.005842
7.98994 5.27781 11.71882 -0.002017 0.012018 0.001836
8.16005 3.93377 11.40792 0.014147 -0.009967 0.009384
8.84320 6.13091 12.57342 0.002853 0.006034 0.001737
7.20136 7.47678 11.62105 0.004198 0.005237 -0.000750
9.26218 8.59011 12.57097 0.012779 0.001044 0.011129
10.26336 8.49852 0.07658 0.005936 -0.002041 0.008663
11.25305 9.47203 0.11141 0.002216 -0.004484 0.003688
11.22512 10.56229 12.67603 0.010367 0.005617 0.003877
10.19188 10.66495 11.74489 0.002471 0.002282 -0.008903
9.21240 9.67860 11.68567 0.006462 0.009863 -0.008548
12.58137 11.97154 0.45950 -0.017362 -0.009704 -0.015761
0.45027 12.10452 0.83481 -0.004545 0.000027 -0.000926
0.76856 12.50601 2.13820 0.004214 -0.001835 0.006028
13.20936 12.80804 3.03095 -0.001974 -0.001716 -0.007375
11.87557 12.78188 2.59998 -0.003107 -0.001623 0.002296
11.55627 12.34983 1.32894 0.016055 -0.000831 -0.003256
12.55576 12.33527 5.32768 -0.009197 -0.007756 0.004371
12.60964 13.05366 6.60666 -0.008748 -0.004317 -0.000099
0.19319 0.50240 6.50535 -0.005782 -0.008689 0.004861
0.67613 0.54897 5.07990 0.013642 0.007281 0.008613
0.61462 1.19310 7.63930 -0.004966 -0.003755 0.006384
13.31805 0.98976 8.79117 -0.001287 -0.004502 -0.010703
12.15249 0.22806 8.76745 0.009043 -0.002746 -0.001630
11.78658 12.91486 7.71314 -0.000479 -0.008831 -0.013695
11.45656 0.33619 10.06213 -0.007322 -0.007639 -0.006436
0.05018 1.51335 10.20758 -0.005463 -0.005291 -0.000150
11.92177 1.50069 12.22161 0.006534 0.003195 0.003196
10.57190 1.51599 12.62012 -0.004780 -0.002605 -0.002816
10.20706 1.93197 0.41770 -0.003954 -0.001336 0.001313
11.17814 2.39924 1.30510 -0.011155 -0.001308 -0.004565
12.52355 2.36302 0.93044 -0.004014 -0.001633 0.002115
12.89586 1.92263 13.14614 -0.000154 -0.001488 0.004679
9.78367 3.39532 3.06848 0.000778 -0.002541 0.000916
8.83154 4.03904 2.27075 -0.000064 0.000055 -0.008883
7.76809 4.72350 2.86636 -0.011785 0.006023 -0.000256
7.64264 4.76876 4.25355 -0.000262 -0.009162 -0.003886
8.58946 4.10652 5.04840 0.006893 -0.002796 -0.004728
9.64820 3.42051 4.46507 -0.008832 0.008055 0.005292
5.40671 5.39589 5.42308 0.019933 0.002477 -0.009480
5.13297 6.53592 6.37232 0.001287 0.011277 0.003071
6.24404 7.38803 6.36397 -0.004718 -0.009153 -0.009231
7.18752 6.89904 5.33528 -0.032246 -0.013258 0.009798
6.39181 8.46851 7.23053 -0.006362 -0.002596 0.003993
5.32187 8.67834 8.08881 0.000415 -0.004720 -0.002194
4.16637 7.89532 8.04845 0.005435 -0.001794 -0.004878
4.03948 6.79177 7.20142 -0.002078 -0.009369 -0.010164
3.16559 8.52061 8.95968 0.010361 -0.001751 -0.002371
5.12525 9.77765 9.06381 -0.001785 -0.003363 -0.001443
3.06318 10.80909 10.03622 0.006005 0.017211 0.007908
1.69903 10.96473 9.76660 0.000064 -0.002211 -0.004007
1.03046 12.13297 10.12365 0.009483 -0.019641 -0.003670
1.73501 13.21054 10.66736 0.002904 0.001974 0.005022
3.06571 13.01318 11.05210 -0.007241 -0.010345 -0.002260
3.72220 11.81659 10.76345 0.003008 -0.015113 -0.003978
1.49553 3.66616 10.06326 0.003625 0.009818 -0.023393
0.09749 3.08668 10.21709 -0.016328 0.003731 0.015264
12.57027 3.61207 9.23198 0.010112 -0.001043 0.001052
12.96757 4.32105 8.15047 -0.010501 0.001483 -0.012735
0.90470 4.54768 7.87068 0.002558 -0.001048 -0.009520
1.86165 4.20659 8.76306 0.019230 -0.009374 0.011216
11.08142 5.88341 7.94546 -0.006932 -0.014499 0.024429
10.87359 7.01031 7.03257 0.000490 0.009273 -0.014134
11.51560 6.72622 5.81796 -0.003495 0.005807 -0.007636
12.30063 5.48011 6.00091 -0.003155 0.002678 0.005110
11.39070 7.55367 4.70454 -0.006352 -0.003189 0.022665
10.63571 8.70118 4.92374 0.001673 -0.014394 0.002029
10.11609 9.03188 6.17722 -0.003415 -0.008956 0.011035
10.19264 8.19345 7.27718 0.003219 0.009520 -0.019912
9.33852 10.27913 6.05543 0.003828 -0.015190 0.010890
10.10023 9.68523 3.94757 0.011151 -0.011954 -0.024756
8.61705 11.71084 4.17499 -0.000412 -0.009367 0.006429
7.82049 11.59647 3.03161 -0.001722 0.007982 0.008251
7.02487 12.66745 2.62479 0.006079 0.013285 0.013566
7.03098 0.38283 3.34015 -0.009578 -0.000632 -0.011612
7.87137 0.50952 4.45153 -0.004004 0.007734 -0.003841
8.66583 12.91958 4.88103 0.003694 -0.006688 0.004402
5.58073 1.73800 1.94624 0.005088 0.000636 -0.003617
4.39269 2.46623 2.05232 -0.003653 0.003874 0.016208
3.74939 2.87449 0.88706 -0.004846 0.004993 -0.010211
4.27204 2.58365 13.10208 0.004658 -0.004704 0.004177
5.45659 1.85193 13.02022 -0.006366 0.002966 0.017948
6.13110 1.41953 0.70271 0.002256 -0.002317 -0.005677
12.06621 6.91160 10.97305 0.000537 -0.001373 -0.002228
3.39276 8.49917 1.86292 0.000949 -0.003228 -0.008302
6.18664 2.17214 8.84467 -0.002303 -0.006297 -0.005563
8.40492 7.46842 12.37303 -0.014842 -0.001331 -0.005332
13.38830 13.02836 4.42962 -0.004896 -0.007691 -0.001245
12.28245 1.07712 10.90745 0.002387 -0.005593 -0.009065
6.71981 5.64694 4.91493 -0.004864 0.002946 -0.003671
3.76773 9.68700 9.49773 -0.015354 0.000458 0.008287
12.04564 5.04653 7.34599 -0.015959 0.006944 0.019718
9.31288 10.59408 4.69371 -0.009857 0.010986 -0.007770
3.78409 11.12305 6.73822 0.018937 0.015602 -0.001125
12.18637 4.89439 12.13129 0.005790 0.022366 -0.007070
12.53337 9.01457 10.09361 -0.000508 -0.024136 0.016521
3.09784 6.25042 2.47374 -0.004332 0.004616 0.000764
3.31993 10.49524 0.62369 -0.004687 -0.021753 0.006783
12.25537 11.50741 12.67424 -0.006481 -0.004293 0.010176
7.76325 1.07195 10.19703 -0.008673 -0.000564 0.000897
4.79628 3.84844 7.98858 0.012781 -0.005019 0.005307
9.76203 5.76889 13.29091 -0.003473 0.011865 -0.006189
6.48685 8.44613 11.41297 0.017904 -0.011634 0.001480
10.92961 2.77799 2.61731 -0.004794 0.006391 -0.000712
11.94519 11.30129 5.09035 0.008260 0.013915 0.000436
1.50835 1.28068 4.57617 0.005139 0.004904 -0.004157
10.34437 13.34869 10.34369 0.006876 0.001349 -0.001098
2.25761 3.74417 11.03308 0.013144 -0.003595 0.005450
1.23466 1.02762 10.84418 -0.006253 0.011664 0.003778
4.70516 4.45015 5.13185 -0.009803 -0.016239 -0.008614
8.18194 7.45913 4.89598 0.029351 0.007326 -0.012805
2.02718 8.12059 9.17357 -0.016907 -0.007170 0.002829
5.93922 10.61567 9.40458 0.001709 0.014569 0.004327
6.20198 1.45378 3.14889 0.005569 0.005971 0.007100
10.53408 5.67743 9.02790 0.012169 0.011244 -0.030406
13.04993 4.91828 5.22170 0.008309 -0.011080 -0.016140
8.78069 10.89350 6.96125 -0.007156 0.013362 0.015084
10.23729 9.70477 2.73886 0.001796 -0.003628 0.018448
1.34645 9.94652 11.94133 0.001297 -0.014620 0.006625
1.04828 5.26593 0.49242 -0.004318 0.007182 -0.000535
5.22947 10.36714 2.43496 0.000928 -0.001245 -0.005791
5.39124 11.63306 4.56296 0.009289 0.013698 0.004097
2.21476 9.23227 6.21490 -0.007472 0.013216 0.018580
2.06879 7.95329 4.09152 -0.007757 0.001273 -0.004155
6.50319 11.59414 6.73133 -0.010121 0.010575 0.000394
7.52069 0.10830 7.71663 0.005351 0.007563 0.006850
3.60709 1.74365 8.50411 0.006850 0.006540 0.005825
2.58376 13.17285 7.52827 0.000076 0.000019 -0.006948
5.37219 6.21950 9.69915 0.013651 -0.008059 0.001606
8.93818 3.32548 11.86968 -0.007406 0.004557 -0.002125
10.28522 7.68839 0.79728 -0.004760 -0.005385 0.000343
12.02682 9.42572 0.87630 -0.004502 0.001277 0.001363
10.14869 11.51350 11.06551 0.006519 0.010749 -0.007232
8.41292 9.76852 10.95095 0.006995 -0.004069 -0.004240
1.24866 11.84555 0.13911 -0.006312 -0.001598 0.006028
1.81147 12.54126 2.45396 0.006527 -0.000140 0.012536
11.07731 13.07734 3.28025 0.002400 0.000440 0.004454
10.51683 12.28120 1.01183 -0.001276 -0.002323 -0.001404
1.47962 1.85397 7.60510 0.000111 -0.004080 0.008514
10.92509 12.24495 7.74716 0.002784 0.012282 -0.003759
9.80420 1.14129 11.94534 0.004760 -0.000701 -0.002194
9.15862 1.89355 0.71243 0.003635 0.002160 0.000405
13.28401 2.68241 1.64506 -0.007602 -0.001209 0.002752
0.48348 1.88359 12.89281 0.004396 -0.005466 -0.002630
8.95646 4.07359 1.19177 -0.002550 -0.000474 0.002254
7.04996 5.25710 2.24203 -0.006923 0.003045 0.003269
8.50396 4.15272 6.13658 -0.002157 0.003776 -0.002119
10.39775 2.91679 5.07718 0.007930 -0.002299 -0.005280
7.26702 9.11795 7.23931 -0.005574 -0.000431 0.000871
3.14225 6.17646 7.18402 0.009473 0.003968 -0.005074
1.12302 10.16452 9.30845 0.002836 0.009857 0.000638
13.43165 12.15558 9.96540 -0.008907 0.007048 -0.002128
3.59545 0.34275 11.53648 -0.005385 -0.004978 -0.005131
4.76212 11.69591 11.05536 -0.007000 -0.002461 -0.005962
13.23792 3.38164 11.22854 0.005333 0.011444 -0.005570
11.51395 3.44590 9.43771 -0.001875 -0.004281 0.002323
1.17570 5.02582 6.92891 -0.001292 -0.006537 -0.001833
2.91393 4.42343 8.58414 -0.001542 -0.001847 -0.005927
11.82019 7.30444 3.73411 0.005506 -0.005568 -0.009572
9.74198 8.43757 8.23921 -0.001605 0.000762 0.009042
7.79847 10.65764 2.47828 -0.002424 0.009716 0.007092
6.36693 12.55448 1.76464 -0.000968 -0.001994 -0.000348
7.85619 1.44599 5.00593 0.004479 -0.009173 -0.005898
9.29885 13.00836 5.76171 -0.005354 0.014777 -0.000870
4.00724 2.71560 3.04253 0.004905 0.003625 -0.015503
2.83077 3.45882 0.96302 0.006490 -0.004802 0.004982
5.87360 1.57306 12.05233 -0.005368 -0.003140 0.000946
7.06848 0.86999 0.62629 -0.005170 0.003966 -0.003800
11.28456 6.65808 10.36090 -0.009323 -0.013890 -0.006129
3.75159 2.90536 12.20265 -0.010817 0.003041 -0.005910
-----------------------------------------------------------------------------------
total drift: -0.033937 -0.038653 0.042650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4926042079 eV
energy without entropy= -1428.5414572312 energy(sigma->0) = -1428.50888855
d Force = 0.1729617E-03[ 0.847E-05, 0.337E-03] d Energy = 0.2202910E-03-0.473E-04
d Force =-0.2887839E+00[-0.289E+00,-0.289E+00] d Ewald =-0.2887825E+00-0.144E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2430638E-03 (-0.1007926E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5079624 magnetization
free energy = -0.142849284719E+04 energy without entropy= -0.142854172487E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1744965E-03 (-0.2218067E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5077821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9628
0.9628
free energy = -0.142849302169E+04 energy without entropy= -0.142854192968E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1269112E-04 (-0.5939608E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5077643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
0.9905 1.9290
free energy = -0.142849300899E+04 energy without entropy= -0.142854192411E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1499138E-06 (-0.2843223E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5077643 magnetization
free energy = -0.142849300884E+04 energy without entropy= -0.142854197601E+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 -57.1275 2 -55.2141 3 -55.2316 4 -57.1491 5 -55.0729
6 -55.2794 7 -55.2976 8 -55.1817 9 -57.2205 10 -57.2407
11 -55.3339 12 -54.4162 13 -54.2980 14 -55.8517 15 -54.3533
16 -54.4686 17 -55.6672 18 -54.2456 19 -54.3436 20 -55.3912
21 -54.3961 22 -54.2324 23 -57.4060 24 -55.5167 25 -55.5146
26 -57.4527 27 -55.4171 28 -55.5234 29 -55.4873 30 -55.3338
31 -57.3833 32 -57.4344 33 -55.3054 34 -54.1085 35 -54.0598
36 -55.4180 37 -53.8673 38 -54.1297 39 -55.5625 40 -54.1290
41 -54.2968 42 -55.2475 43 -54.2562 44 -54.1143 45 -57.2953
46 -55.3199 47 -55.4015 48 -57.2891 49 -55.2707 50 -55.4754
51 -55.2414 52 -55.1875 53 -56.9290 54 -57.4864 55 -55.3655
56 -54.1952 57 -54.2833 58 -55.6923 59 -54.1693 60 -54.2638
61 -55.9724 62 -54.3750 63 -54.5514 64 -55.3980 65 -54.6568
66 -54.4998 67 -57.2078 68 -55.3806 69 -55.3787 70 -57.2677
71 -55.2188 72 -55.3224 73 -55.3685 74 -55.3016 75 -57.3090
76 -57.1591 77 -55.2963 78 -54.1581 79 -54.2113 80 -55.7396
81 -54.1262 82 -54.1761 83 -56.4367 84 -55.0101 85 -55.0058
86 -56.0203 87 -55.1675 88 -54.6049 89 -57.8516 90 -55.5843
91 -55.5894 92 -57.6993 93 -55.3969 94 -55.4243 95 -55.4057
96 -55.3873 97 -57.3333 98 -57.2763 99 -55.4340 100 -54.5333
101 -54.4206 102 -55.8506 103 -54.3046 104 -54.5084 105 -55.4521
106 -53.7817 107 -53.8426 108 -53.6397 109 -53.9716 110 -54.0383
111 -70.2521 112 -70.5957 113 -70.8914 114 -70.8523 115 -70.6767
116 -70.5507 117 -70.5817 118 -70.6804 119 -71.1666 120 -70.7862
121 -77.2409 122 -75.8206 123 -75.7956 124 -75.9221 125 -75.9792
126 -76.8437 127 -76.0777 128 -76.1752 129 -76.1253 130 -76.1391
131 -77.2888 132 -76.0753 133 -75.9236 134 -75.5122 135 -75.7442
136 -77.1810 137 -75.8380 138 -76.0020 139 -75.9956 140 -75.8666
141 -77.1223 142 -76.6784 143 -76.4225 144 -76.0484 145 -75.9688
146 -37.9327 147 -38.0882 148 -37.6056 149 -37.6164 150 -37.7368
151 -37.7467 152 -37.4602 153 -37.4906 154 -37.7328 155 -37.6305
156 -38.3886 157 -38.1943 158 -37.2702 159 -37.3959 160 -36.9421
161 -37.2645 162 -37.3163 163 -37.4071 164 -37.5625 165 -37.4233
166 -38.2673 167 -38.0983 168 -37.2303 169 -37.7041 170 -37.3957
171 -37.4242 172 -37.6076 173 -37.7095 174 -38.0180 175 -37.8505
176 -38.1569 177 -38.2479 178 -37.2522 179 -37.6631 180 -37.3601
181 -37.1860 182 -37.8527 183 -38.0904 184 -38.1691 185 -37.7282
186 -38.3159 187 -38.3518 188 -37.6897 189 -37.7342 190 -37.5862
191 -37.8018 192 -36.8732 193 -37.0344 194 -37.3294 195 -37.5665
196 -39.8341 197 -36.8018
E-fermi : -0.3771 XC(G=0): -7.3708 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9697 2.00000
2 -22.6562 2.00000
3 -22.6234 2.00000
4 -22.6053 2.00000
5 -22.5937 2.00000
6 -22.5525 2.00000
7 -22.5518 2.00000
8 -22.5197 2.00000
9 -22.4419 2.00000
10 -22.4230 2.00000
11 -22.3780 2.00000
12 -22.3714 2.00000
13 -22.3326 2.00000
14 -22.2537 2.00000
15 -22.1994 2.00000
16 -22.0835 2.00000
17 -22.0654 2.00000
18 -21.9593 2.00000
19 -21.9114 2.00000
20 -21.8697 2.00000
21 -21.8626 2.00000
22 -21.8433 2.00000
23 -21.7771 2.00000
24 -21.7164 2.00000
25 -21.4806 2.00000
26 -20.2596 2.00000
27 -19.9264 2.00000
28 -19.8651 2.00000
29 -19.8619 2.00000
30 -19.7500 2.00000
31 -19.7114 2.00000
32 -19.7053 2.00000
33 -19.6740 2.00000
34 -19.6325 2.00000
35 -19.3585 2.00000
36 -18.1475 2.00000
37 -18.0793 2.00000
38 -17.9475 2.00000
39 -17.9123 2.00000
40 -17.7262 2.00000
41 -17.2680 2.00000
42 -17.1105 2.00000
43 -17.0918 2.00000
44 -16.9589 2.00000
45 -16.8806 2.00000
46 -16.8217 2.00000
47 -16.7453 2.00000
48 -16.6674 2.00000
49 -16.5685 2.00000
50 -16.3890 2.00000
51 -16.0037 2.00000
52 -15.9316 2.00000
53 -15.8390 2.00000
54 -15.7312 2.00000
55 -15.5973 2.00000
56 -15.3417 2.00000
57 -15.2581 2.00000
58 -15.2292 2.00000
59 -15.0500 2.00000
60 -14.9824 2.00000
61 -14.9653 2.00000
62 -14.7620 2.00000
63 -14.7323 2.00000
64 -14.7005 2.00000
65 -14.4002 2.00000
66 -14.3232 2.00000
67 -14.2678 2.00000
68 -14.1964 2.00000
69 -14.1756 2.00000
70 -14.1527 2.00000
71 -14.0624 2.00000
72 -14.0078 2.00000
73 -13.9644 2.00000
74 -13.9508 2.00000
75 -13.9037 2.00000
76 -13.8447 2.00000
77 -13.6926 2.00000
78 -13.6302 2.00000
79 -13.4710 2.00000
80 -13.3649 2.00000
81 -13.0204 2.00000
82 -12.8978 2.00000
83 -12.8687 2.00000
84 -12.7613 2.00000
85 -12.6383 2.00000
86 -12.5425 2.00000
87 -12.5286 2.00000
88 -12.4827 2.00000
89 -12.4252 2.00000
90 -12.2648 2.00000
91 -12.1531 2.00000
92 -11.9851 2.00000
93 -11.9414 2.00000
94 -11.7182 2.00000
95 -11.6810 2.00000
96 -11.5981 2.00000
97 -11.4446 2.00000
98 -11.4284 2.00000
99 -11.3026 2.00000
100 -11.1824 2.00000
101 -11.1461 2.00000
102 -11.0500 2.00000
103 -11.0225 2.00000
104 -10.9738 2.00000
105 -10.9495 2.00000
106 -10.8759 2.00000
107 -10.8131 2.00000
108 -10.6668 2.00000
109 -10.6247 2.00000
110 -10.5494 2.00000
111 -10.5288 2.00000
112 -10.5043 2.00000
113 -10.3981 2.00000
114 -10.3544 2.00000
115 -10.3118 2.00000
116 -10.2496 2.00000
117 -10.2455 2.00000
118 -10.1779 2.00000
119 -10.1633 2.00000
120 -10.0779 2.00000
121 -10.0362 2.00000
122 -9.9834 2.00000
123 -9.8987 2.00000
124 -9.7781 2.00000
125 -9.6898 2.00000
126 -9.5510 2.00000
127 -9.4499 2.00000
128 -9.3965 2.00000
129 -9.3080 2.00000
130 -9.1973 2.00000
131 -9.1536 2.00000
132 -9.0968 2.00000
133 -9.0753 2.00000
134 -9.0219 2.00000
135 -8.9262 2.00000
136 -8.8394 2.00000
137 -8.7944 2.00000
138 -8.7795 2.00000
139 -8.7642 2.00000
140 -8.6845 2.00000
141 -8.6712 2.00000
142 -8.4430 2.00000
143 -8.3798 2.00000
144 -8.3251 2.00000
145 -8.2616 2.00000
146 -8.1217 2.00000
147 -8.0838 2.00000
148 -8.0571 2.00000
149 -7.9948 2.00000
150 -7.8819 2.00000
151 -7.8414 2.00000
152 -7.8208 2.00000
153 -7.7739 2.00000
154 -7.7600 2.00000
155 -7.6884 2.00000
156 -7.6452 2.00000
157 -7.6017 2.00000
158 -7.5510 2.00000
159 -7.5079 2.00000
160 -7.4017 2.00000
161 -7.3688 2.00000
162 -7.3199 2.00000
163 -7.2781 2.00000
164 -7.1920 2.00000
165 -7.1732 2.00000
166 -7.1369 2.00000
167 -7.1173 2.00000
168 -7.0991 2.00000
169 -7.0944 2.00000
170 -7.0798 2.00000
171 -7.0295 2.00000
172 -7.0083 2.00000
173 -6.9963 2.00000
174 -6.9779 2.00000
175 -6.9406 2.00000
176 -6.9123 2.00000
177 -6.8868 2.00000
178 -6.8644 2.00000
179 -6.8297 2.00000
180 -6.7983 2.00000
181 -6.7883 2.00000
182 -6.7716 2.00000
183 -6.7227 2.00000
184 -6.7168 2.00000
185 -6.6666 2.00000
186 -6.6629 2.00000
187 -6.6368 2.00000
188 -6.6153 2.00000
189 -6.5662 2.00000
190 -6.5503 2.00000
191 -6.4999 2.00000
192 -6.4552 2.00000
193 -6.4351 2.00000
194 -6.4174 2.00000
195 -6.3749 2.00000
196 -6.3571 2.00000
197 -6.3525 2.00000
198 -6.3317 2.00000
199 -6.3128 2.00000
200 -6.2686 2.00000
201 -6.2477 2.00000
202 -6.2042 2.00000
203 -6.1713 2.00000
204 -6.1579 2.00000
205 -6.1235 2.00000
206 -6.1012 2.00000
207 -6.0836 2.00000
208 -6.0752 2.00000
209 -6.0269 2.00000
210 -6.0010 2.00000
211 -5.9818 2.00000
212 -5.9721 2.00000
213 -5.9272 2.00000
214 -5.9193 2.00000
215 -5.8919 2.00000
216 -5.8837 2.00000
217 -5.8691 2.00000
218 -5.8455 2.00000
219 -5.8264 2.00000
220 -5.8022 2.00000
221 -5.7754 2.00000
222 -5.7469 2.00000
223 -5.7305 2.00000
224 -5.6878 2.00000
225 -5.6680 2.00000
226 -5.6578 2.00000
227 -5.6146 2.00000
228 -5.5938 2.00000
229 -5.5523 2.00000
230 -5.5282 2.00000
231 -5.5075 2.00000
232 -5.4954 2.00000
233 -5.4934 2.00000
234 -5.4378 2.00000
235 -5.4268 2.00000
236 -5.3777 2.00000
237 -5.3547 2.00000
238 -5.3332 2.00000
239 -5.3017 2.00000
240 -5.2829 2.00000
241 -5.2595 2.00000
242 -5.2307 2.00000
243 -5.2177 2.00000
244 -5.1842 2.00000
245 -5.1655 2.00000
246 -5.1540 2.00000
247 -5.0944 2.00000
248 -5.0788 2.00000
249 -5.0685 2.00000
250 -5.0533 2.00000
251 -5.0330 2.00000
252 -4.9861 2.00000
253 -4.9558 2.00000
254 -4.9407 2.00000
255 -4.9122 2.00000
256 -4.8936 2.00000
257 -4.8284 2.00000
258 -4.8179 2.00000
259 -4.7925 2.00000
260 -4.7586 2.00000
261 -4.7444 2.00000
262 -4.7114 2.00000
263 -4.6689 2.00000
264 -4.6158 2.00000
265 -4.6046 2.00000
266 -4.5377 2.00000
267 -4.4653 2.00000
268 -4.3728 2.00000
269 -4.3239 2.00000
270 -4.2915 2.00000
271 -4.2683 2.00000
272 -4.1246 2.00000
273 -4.1176 2.00000
274 -4.0877 2.00000
275 -4.0593 2.00000
276 -3.9691 2.00000
277 -3.9663 2.00000
278 -3.8451 2.00000
279 -3.7888 2.00000
280 -3.6852 2.00000
281 -3.5809 2.00000
282 -3.5391 2.00000
283 -3.4280 2.00000
284 -3.4190 2.00000
285 -3.3999 2.00000
286 -3.3871 2.00000
287 -3.2531 2.00000
288 -3.1121 2.00000
289 -3.0393 2.00000
290 -2.9646 2.00000
291 -2.9115 2.00000
292 -2.8819 2.00000
293 -2.8488 2.00000
294 -2.8462 2.00000
295 -2.8267 2.00000
296 -2.7900 2.00000
297 -2.7598 2.00000
298 -2.7297 2.00000
299 -2.7192 2.00000
300 -2.6574 2.00000
301 -2.6113 2.00000
302 -2.6035 2.00000
303 -2.5776 2.00000
304 -2.5373 2.00000
305 -2.4918 2.00000
306 -2.4706 2.00000
307 -2.4515 2.00000
308 -2.3690 2.00000
309 -2.3549 2.00000
310 -2.3487 2.00000
311 -2.3317 2.00000
312 -2.2975 2.00000
313 -2.2764 2.00000
314 -2.2669 2.00000
315 -2.2111 2.00000
316 -2.1959 2.00000
317 -2.1634 2.00000
318 -2.0536 2.00000
319 -1.9675 2.00000
320 -1.9168 2.00000
321 -1.8751 2.00000
322 -1.8390 2.00000
323 -1.8279 2.00000
324 -1.7934 2.00000
325 -1.7836 2.00000
326 -1.7697 2.00000
327 -1.7530 2.00000
328 -1.7210 2.00000
329 -1.6639 2.00000
330 -1.6228 2.00000
331 -1.6169 2.00000
332 -1.5388 2.00000
333 -1.5274 2.00000
334 -1.4830 2.00000
335 -1.4776 2.00000
336 -1.4470 2.00000
337 -1.4302 2.00000
338 -1.3912 2.00000
339 -1.3723 2.00000
340 -1.2972 2.00000
341 -1.1865 2.00000
342 -0.8743 2.00247
343 -0.7003 2.04466
344 -0.6299 2.07046
345 -0.5344 1.97292
346 -0.5142 1.90949
347 0.5094 -0.00000
348 0.6131 -0.00000
349 0.8110 -0.00000
350 0.8696 -0.00000
351 1.0479 -0.00000
352 1.1746 -0.00000
353 1.6276 -0.00000
354 1.6459 -0.00000
355 1.7955 -0.00000
356 1.8187 -0.00000
357 1.8690 -0.00000
358 1.9366 -0.00000
359 1.9536 -0.00000
360 2.1392 -0.00000
361 2.2010 -0.00000
362 2.7052 -0.00000
363 2.9412 -0.00000
364 3.0375 -0.00000
365 3.0497 -0.00000
366 3.1020 -0.00000
367 3.1921 -0.00000
368 3.2159 -0.00000
369 3.2484 -0.00000
370 3.3298 -0.00000
371 3.3442 -0.00000
372 3.3814 -0.00000
373 3.4086 -0.00000
374 3.5003 -0.00000
375 3.5719 -0.00000
376 3.5746 -0.00000
377 3.6153 -0.00000
378 3.6336 -0.00000
379 3.7147 -0.00000
380 3.8018 -0.00000
381 3.8393 -0.00000
382 4.0147 -0.00000
383 4.0990 -0.00000
384 4.2010 -0.00000
385 4.4276 -0.00000
386 4.5923 -0.00000
387 4.6249 -0.00000
388 4.6564 -0.00000
389 4.6797 -0.00000
390 4.6965 -0.00000
391 4.7507 -0.00000
392 4.7828 -0.00000
393 4.8255 -0.00000
394 4.8491 -0.00000
395 4.8959 -0.00000
396 4.9654 0.00000
397 4.9840 0.00000
398 5.0132 0.00000
399 5.0338 0.00000
400 5.0572 0.00000
401 5.0737 0.00000
402 5.1225 0.00000
403 5.1322 0.00000
404 5.1639 0.00000
405 5.2471 0.00000
406 5.2756 0.00000
407 5.4035 0.00000
408 5.4505 0.00000
409 5.4987 0.00000
410 5.5623 0.00000
411 5.6366 0.00000
412 5.6999 0.00000
413 5.7389 0.00000
414 5.8310 0.00000
415 5.9060 0.00000
416 5.9769 0.00000
417 6.0185 0.00000
418 6.1142 0.00000
419 6.1833 0.00000
420 6.2063 0.00000
421 6.2505 0.00000
422 6.3075 0.00000
423 6.3563 0.00000
424 6.3919 0.00000
425 6.4020 0.00000
426 6.4612 0.00000
427 6.5465 0.00000
428 6.5947 0.00000
429 6.6283 0.00000
430 6.7047 0.00000
431 6.7301 0.00000
432 6.7466 0.00000
433 6.7622 0.00000
434 6.8111 0.00000
435 6.8223 0.00000
436 6.8796 0.00000
437 6.9152 0.00000
438 6.9446 0.00000
439 6.9677 0.00000
440 7.0247 0.00000
441 7.0334 0.00000
442 7.0623 0.00000
443 7.1073 0.00000
444 7.1641 0.00000
445 7.1738 0.00000
446 7.2056 0.00000
447 7.2264 0.00000
448 7.2566 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.118 -4.354 -0.453 -0.030 -0.312 -0.106 -0.003 -0.069
-4.354 2.231 0.286 0.051 0.239 0.067 0.003 0.045
-0.453 0.286 1.887 -0.198 0.247 0.204 -0.039 0.035
-0.030 0.051 -0.198 1.397 0.209 -0.039 0.118 0.027
-0.312 0.239 0.247 0.209 1.526 0.035 0.027 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3808.03868 72.08976 -2990.98415 -206.73017 2281.19729 1123.92336
Hartree 6001.63394 9645.85041 6506.17028 -325.30993 1159.91621 210.69456
E(xc) -2772.55600 -2774.45024 -2772.18769 0.97552 5.88254 4.89481
Local -10828.31887-18445.38408-12207.78474 558.44813 -3368.30198 -1254.84470
n-local -1259.98984 -1258.76780 -1257.93800 -8.07438 0.02270 -5.22174
augment 137.05405 139.36905 140.81293 -0.36308 2.28566 0.24552
Kinetic 11610.31431 11705.01351 11662.25364 -17.46409 -83.26141 -75.24236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6020049 -15.9803083 -19.3586525 1.4819956 -2.2590034 4.4494590
in kB -12.8481177 -10.4742797 -12.6886125 0.9713728 -1.4806619 2.9163942
external PRESSURE = -12.0036700 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.489E+02 -.136E+02 -.765E+02 0.524E+02 0.147E+02 0.787E+02 -.354E+01 -.114E+01 -.227E+01 -.110E-02 -.162E-02 0.122E-02
-.557E+02 0.705E+02 -.959E+02 0.563E+02 -.711E+02 0.965E+02 -.526E+00 0.646E+00 -.584E+00 -.188E-02 -.727E-03 0.668E-03
-.514E+02 -.250E+02 -.192E+02 0.520E+02 0.261E+02 0.190E+02 -.593E+00 -.106E+01 0.215E+00 -.166E-02 0.581E-03 0.705E-03
-.288E+02 -.310E+01 -.385E+01 0.323E+02 0.394E+01 0.649E+01 -.355E+01 -.855E+00 -.263E+01 -.398E-03 -.828E-03 0.250E-02
-.542E+02 -.757E+02 -.506E+01 0.544E+02 0.791E+02 0.339E+01 -.159E+00 -.339E+01 0.167E+01 -.175E-02 0.922E-03 0.716E-03
-.594E+02 -.753E+01 0.209E+01 0.589E+02 0.800E+01 -.323E+01 0.536E+00 -.464E+00 0.114E+01 -.177E-02 0.140E-02 -.220E-04
-.398E+02 0.109E+03 -.434E+02 0.394E+02 -.110E+03 0.432E+02 0.448E+00 0.109E+01 0.266E+00 -.224E-02 -.614E-03 0.272E-03
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.125E+03 0.255E+00 0.293E+01 -.117E+01 -.189E-02 -.616E-03 0.265E-03
-.941E+01 0.696E+02 0.272E+02 0.690E+01 -.704E+02 -.307E+02 0.251E+01 0.812E+00 0.347E+01 -.207E-02 -.142E-02 0.104E-03
-.445E+02 0.231E+02 0.219E+02 0.416E+02 -.251E+02 -.248E+02 0.289E+01 0.195E+01 0.288E+01 -.114E-02 0.335E-02 -.110E-02
-.329E+02 0.228E+02 0.854E+01 0.342E+02 -.203E+02 -.300E+01 -.131E+01 -.252E+01 -.554E+01 -.658E-03 0.140E-02 -.337E-04
-.973E+02 -.433E+02 0.117E+03 0.988E+02 0.440E+02 -.118E+03 -.152E+01 -.675E+00 0.128E+01 -.351E-03 0.103E-02 -.480E-03
-.611E+02 -.899E+02 0.922E+02 0.631E+02 0.914E+02 -.928E+02 -.195E+01 -.145E+01 0.608E+00 -.555E-04 0.557E-03 -.163E-02
0.359E+02 -.383E+01 0.101E+03 -.360E+02 0.579E+00 -.108E+03 0.106E+00 0.325E+01 0.673E+01 -.418E-03 -.214E-03 -.321E-02
0.147E+03 0.601E+02 -.528E+01 -.148E+03 -.607E+02 0.633E+01 0.134E+01 0.610E+00 -.106E+01 -.155E-02 -.220E-03 -.123E-02
0.129E+03 0.994E+02 0.466E+01 -.130E+03 -.100E+03 -.464E+01 0.147E+01 0.906E+00 -.137E-01 -.118E-02 0.543E-03 -.787E-03
-.135E+02 -.720E+02 0.717E+02 0.172E+02 0.785E+02 -.699E+02 -.363E+01 -.654E+01 -.172E+01 0.147E-02 0.359E-02 0.180E-03
-.103E+03 0.956E+01 0.629E+02 0.105E+03 -.112E+02 -.632E+02 -.197E+01 0.163E+01 0.279E+00 0.714E-03 0.163E-02 0.264E-03
-.140E+03 -.170E+02 0.231E+02 0.142E+03 0.166E+02 -.234E+02 -.223E+01 0.412E+00 0.325E+00 -.767E-04 0.797E-03 0.415E-03
-.264E+02 -.224E+01 0.363E+02 0.239E+02 -.311E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 0.171E-03 0.333E-03 0.477E-03
0.621E+02 -.837E+02 0.127E+02 -.636E+02 0.845E+02 -.120E+02 0.143E+01 -.830E+00 -.725E+00 0.767E-03 0.395E-03 -.616E-04
0.914E+02 -.599E+02 0.643E+02 -.934E+02 0.600E+02 -.643E+02 0.199E+01 -.519E-01 0.559E-01 0.464E-03 0.176E-02 0.234E-04
-.339E+02 -.164E+02 -.254E+02 0.348E+02 0.199E+02 0.277E+02 -.926E+00 -.354E+01 -.232E+01 0.328E-03 -.123E-02 0.720E-03
-.429E+02 0.289E+02 -.463E+02 0.438E+02 -.288E+02 0.472E+02 -.964E+00 -.408E-01 -.913E+00 0.723E-03 -.405E-03 0.354E-03
0.346E+02 -.469E+02 -.108E+02 -.351E+02 0.480E+02 0.111E+02 0.468E+00 -.110E+01 -.338E+00 0.479E-03 -.313E-03 -.486E-03
-.295E+02 -.306E+02 -.224E+02 0.311E+02 0.336E+02 0.254E+02 -.157E+01 -.297E+01 -.297E+01 0.831E-03 -.742E-03 0.430E-03
0.106E+03 -.646E+02 -.282E+01 -.109E+03 0.664E+02 0.154E+01 0.232E+01 -.179E+01 0.128E+01 0.836E-03 -.922E-04 -.662E-03
0.983E+02 -.195E+02 -.290E+02 -.992E+02 0.195E+02 0.283E+02 0.895E+00 0.138E-01 0.766E+00 0.161E-02 0.815E-03 -.475E-03
0.291E+02 0.523E+02 -.660E+02 -.287E+02 -.535E+02 0.659E+02 -.394E+00 0.126E+01 0.126E+00 0.193E-02 0.908E-04 0.232E-03
-.469E+02 0.830E+02 -.776E+02 0.494E+02 -.851E+02 0.793E+02 -.247E+01 0.216E+01 -.169E+01 0.115E-02 -.467E-03 0.354E-03
0.829E+02 0.255E+02 -.413E+02 -.850E+02 -.285E+02 0.388E+02 0.204E+01 0.298E+01 0.248E+01 0.175E-02 0.100E-02 0.600E-05
0.646E+02 0.180E+02 -.503E+02 -.658E+02 -.217E+02 0.486E+02 0.126E+01 0.373E+01 0.174E+01 0.327E-02 -.280E-03 -.111E-03
0.789E+02 -.555E+02 -.595E+02 -.747E+02 0.610E+02 0.603E+02 -.416E+01 -.549E+01 -.880E+00 0.140E-02 -.177E-03 -.430E-03
0.271E+02 0.601E+02 -.142E+03 -.267E+02 -.614E+02 0.145E+03 -.396E+00 0.133E+01 -.250E+01 0.856E-03 0.589E-03 -.895E-03
-.397E+02 0.551E+02 -.126E+03 0.407E+02 -.556E+02 0.127E+03 -.106E+01 0.469E+00 -.148E+01 0.285E-03 0.955E-03 -.861E-03
0.709E+02 0.124E+02 -.351E+01 -.762E+02 -.171E+02 0.326E+01 0.539E+01 0.469E+01 0.256E+00 0.589E-03 0.176E-03 0.733E-03
0.116E+03 -.859E+02 0.766E+02 -.117E+03 0.885E+02 -.787E+02 0.627E+00 -.259E+01 0.215E+01 0.114E-02 -.321E-03 0.618E-03
0.134E+03 -.801E+02 0.651E+02 -.135E+03 0.811E+02 -.671E+02 0.107E+01 -.960E+00 0.206E+01 0.170E-02 -.507E-03 0.280E-03
-.420E+02 -.750E+01 -.548E+02 0.437E+02 0.973E+01 0.612E+02 -.169E+01 -.223E+01 -.640E+01 -.677E-03 -.564E-03 0.422E-04
-.163E+03 0.372E+01 0.271E+01 0.165E+03 -.436E+01 -.387E+01 -.204E+01 0.645E+00 0.115E+01 -.232E-02 -.484E-03 0.143E-03
-.189E+03 -.175E+02 -.242E+02 0.191E+03 0.171E+02 0.243E+02 -.218E+01 0.377E+00 -.127E+00 -.231E-02 -.188E-03 -.228E-03
-.770E+02 -.291E+02 0.198E+02 0.763E+02 0.281E+02 -.263E+02 0.694E+00 0.101E+01 0.650E+01 -.883E-03 -.280E-03 -.101E-02
0.799E+02 -.501E+02 -.394E+02 -.813E+02 0.506E+02 0.401E+02 0.141E+01 -.503E+00 -.651E+00 0.123E-02 -.350E-03 -.773E-03
0.129E+03 -.899E+01 -.145E+02 -.131E+03 0.923E+01 0.142E+02 0.213E+01 -.239E+00 0.306E+00 0.128E-02 -.413E-03 -.964E-03
-.294E+02 -.878E+01 -.351E+02 0.292E+02 0.108E+02 0.389E+02 0.258E+00 -.201E+01 -.388E+01 -.700E-03 0.648E-03 -.956E-03
0.488E+02 0.292E+02 0.853E+01 -.496E+02 -.295E+02 -.754E+01 0.832E+00 0.287E+00 -.999E+00 -.691E-03 0.799E-03 -.638E-03
-.511E+02 -.618E+02 0.586E+02 0.517E+02 0.628E+02 -.581E+02 -.623E+00 -.998E+00 -.462E+00 -.121E-02 0.621E-03 -.194E-03
-.396E+02 -.486E+02 0.125E+02 0.388E+02 0.493E+02 -.845E+01 0.768E+00 -.707E+00 -.408E+01 -.101E-02 0.413E-03 -.510E-03
-.102E+03 -.790E+02 0.989E+02 0.104E+03 0.809E+02 -.990E+02 -.244E+01 -.185E+01 0.126E+00 -.128E-02 0.333E-03 -.478E-03
-.197E+02 -.180E+02 0.919E+02 0.205E+02 0.180E+02 -.925E+02 -.784E+00 0.717E-01 0.615E+00 -.920E-03 0.973E-04 -.607E-03
0.114E+03 0.444E+02 0.797E+02 -.115E+03 -.451E+02 -.800E+02 0.907E+00 0.680E+00 0.306E+00 -.413E-03 0.306E-03 -.830E-04
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.852E+02 -.264E+02 0.257E+01 0.225E+01 -.272E+00 -.793E-04 0.684E-03 -.296E-03
0.738E+02 0.296E+02 0.626E+02 -.726E+02 -.307E+02 -.662E+02 -.121E+01 0.116E+01 0.359E+01 -.251E-03 0.104E-03 0.536E-03
-.183E+02 -.439E+02 0.125E+02 0.173E+02 0.473E+02 -.170E+02 0.993E+00 -.341E+01 0.451E+01 -.170E-02 0.268E-03 -.322E-03
0.376E+02 -.156E+02 -.692E+02 -.393E+02 0.173E+02 0.749E+02 0.171E+01 -.175E+01 -.571E+01 -.761E-03 -.644E-03 0.119E-02
0.160E+03 0.218E+02 0.441E+01 -.163E+03 -.226E+02 -.593E+01 0.244E+01 0.741E+00 0.152E+01 0.921E-03 -.320E-03 0.793E-03
0.156E+03 0.153E+02 -.283E+02 -.158E+03 -.159E+02 0.281E+02 0.152E+01 0.608E+00 0.239E+00 0.103E-02 -.400E-03 -.610E-03
-.154E+02 -.385E+02 -.260E+02 0.171E+02 0.367E+02 0.187E+02 -.175E+01 0.180E+01 0.727E+01 0.100E-03 -.102E-02 -.264E-02
-.151E+03 -.865E+02 -.125E+03 0.153E+03 0.872E+02 0.126E+03 -.171E+01 -.713E+00 -.872E+00 -.572E-03 -.886E-03 -.410E-03
-.144E+03 -.390E+02 -.993E+02 0.146E+03 0.387E+02 0.997E+02 -.227E+01 0.274E+00 -.341E+00 -.121E-02 -.982E-03 0.152E-03
0.241E+01 -.263E+02 -.156E+02 -.840E+01 0.297E+02 0.180E+02 0.599E+01 -.347E+01 -.244E+01 -.116E-02 0.728E-03 -.446E-04
0.372E+02 -.376E+02 0.104E+03 -.377E+02 0.382E+02 -.106E+03 0.475E+00 -.537E+00 0.262E+01 0.227E-03 -.689E-04 -.289E-03
0.970E+02 -.627E+02 0.127E+03 -.979E+02 0.636E+02 -.128E+03 0.888E+00 -.926E+00 0.110E+01 0.665E-03 -.491E-03 -.301E-03
0.309E+02 0.401E+02 0.480E+02 -.273E+02 -.440E+02 -.511E+02 -.364E+01 0.387E+01 0.305E+01 0.236E-03 -.516E-03 -.481E-03
-.170E+02 0.500E+02 -.114E+03 0.169E+02 -.498E+02 0.115E+03 0.392E-01 -.202E+00 -.925E+00 0.623E-03 -.170E-03 -.882E-04
-.758E+02 0.533E+02 -.944E+02 0.768E+02 -.541E+02 0.955E+02 -.985E+00 0.789E+00 -.113E+01 0.371E-03 0.103E-03 0.438E-03
0.550E+02 -.157E+01 0.407E+02 -.567E+02 0.427E+01 -.379E+02 0.166E+01 -.270E+01 -.282E+01 -.143E-03 -.151E-02 -.114E-02
0.824E+02 0.510E+02 0.434E+02 -.835E+02 -.516E+02 -.430E+02 0.111E+01 0.556E+00 -.415E+00 -.374E-03 -.311E-03 0.163E-03
-.303E+02 -.225E+02 0.200E+02 0.305E+02 0.235E+02 -.193E+02 -.166E+00 -.955E+00 -.673E+00 -.433E-03 -.511E-03 0.640E-03
0.390E+02 -.947E+01 0.207E+02 -.414E+02 0.112E+02 -.176E+02 0.243E+01 -.175E+01 -.307E+01 -.517E-03 -.202E-02 -.101E-03
-.117E+03 -.443E+02 -.413E+01 0.119E+03 0.464E+02 0.405E+01 -.266E+01 -.212E+01 0.730E-01 0.511E-03 -.230E-03 0.642E-03
-.793E+02 0.188E+02 -.182E+02 0.804E+02 -.185E+02 0.178E+02 -.108E+01 -.261E+00 0.358E+00 0.488E-03 -.952E-03 -.107E-03
0.581E+02 0.920E+02 0.522E+00 -.587E+02 -.927E+02 -.126E+01 0.573E+00 0.758E+00 0.733E+00 0.370E-03 -.832E-03 -.372E-03
0.139E+03 0.962E+02 0.387E+02 -.141E+03 -.979E+02 -.389E+02 0.240E+01 0.176E+01 0.194E+00 0.121E-03 -.421E-03 -.130E-03
-.688E+01 0.751E+02 0.302E+01 0.933E+01 -.773E+02 -.571E+01 -.245E+01 0.225E+01 0.269E+01 -.572E-03 -.611E-03 -.568E-04
-.523E+02 0.446E+02 -.424E+02 0.535E+02 -.475E+02 0.394E+02 -.119E+01 0.289E+01 0.294E+01 0.680E-03 -.412E-03 -.278E-04
-.186E+02 0.103E+01 -.745E+02 0.156E+02 0.430E+01 0.766E+02 0.299E+01 -.532E+01 -.211E+01 -.127E-02 0.713E-03 0.743E-03
0.771E+02 0.652E+02 0.535E+02 -.789E+02 -.668E+02 -.550E+02 0.179E+01 0.163E+01 0.148E+01 -.144E-02 0.106E-02 0.753E-03
0.718E+02 0.623E+02 0.146E+02 -.738E+02 -.631E+02 -.150E+02 0.209E+01 0.807E+00 0.334E+00 -.113E-02 -.106E-03 0.363E-03
-.749E+02 0.337E+02 -.643E+02 0.782E+02 -.402E+02 0.629E+02 -.328E+01 0.659E+01 0.136E+01 -.110E-02 -.593E-03 0.286E-03
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.118E+01 -.877E+00 -.759E-03 0.529E-03 0.551E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.148E+03 -.255E+01 -.102E+00 -.147E+01 -.407E-03 0.408E-03 0.608E-03
-.473E+02 -.546E+02 0.330E+02 0.443E+02 0.544E+02 -.370E+02 0.299E+01 0.148E+00 0.390E+01 -.119E-03 -.107E-02 0.422E-03
0.524E+00 -.714E+02 -.464E+02 0.129E+00 0.727E+02 0.485E+02 -.664E+00 -.123E+01 -.201E+01 -.761E-03 -.259E-03 0.129E-03
0.118E+03 0.103E+01 0.125E+02 -.120E+03 -.211E+01 -.117E+02 0.203E+01 0.108E+01 -.775E+00 -.706E-03 -.706E-03 -.182E-03
-.217E+02 0.830E+01 0.831E+02 0.254E+02 -.118E+02 -.795E+02 -.369E+01 0.348E+01 -.363E+01 -.615E-03 -.809E-03 -.118E-02
-.837E+02 -.708E+02 0.156E+03 0.853E+02 0.714E+02 -.158E+03 -.160E+01 -.605E+00 0.142E+01 -.734E-03 -.136E-02 -.114E-02
-.135E+03 -.560E+02 0.684E+02 0.138E+03 0.558E+02 -.685E+02 -.319E+01 0.161E+00 0.137E+00 -.384E-03 -.136E-02 -.515E-03
0.410E+02 -.239E+02 0.554E+02 -.416E+02 0.283E+02 -.579E+02 0.557E+00 -.440E+01 0.249E+01 0.472E-03 -.164E-03 -.175E-02
0.955E+01 -.263E+02 -.194E+02 -.103E+02 0.278E+02 0.194E+02 0.696E+00 -.151E+01 0.407E-01 0.180E-03 -.708E-03 -.291E-03
-.758E+02 0.732E+01 0.111E+03 0.759E+02 -.644E+01 -.112E+03 -.709E-01 -.884E+00 0.138E+01 -.935E-03 -.105E-03 -.900E-04
-.152E+02 -.257E+02 0.966E+02 0.129E+02 0.297E+02 -.982E+02 0.231E+01 -.402E+01 0.157E+01 -.433E-04 -.182E-02 -.126E-02
-.132E+03 0.542E+02 0.166E+03 0.133E+03 -.548E+02 -.169E+03 -.874E+00 0.605E+00 0.297E+01 -.469E-03 -.136E-03 0.295E-03
-.105E+03 0.535E+02 0.799E+02 0.106E+03 -.542E+02 -.806E+02 -.520E+00 0.721E+00 0.720E+00 0.509E-03 -.187E-03 0.605E-04
-.454E+02 -.281E+01 -.803E+02 0.456E+02 0.249E+01 0.812E+02 -.225E+00 0.316E+00 -.835E+00 0.110E-02 -.457E-03 0.122E-03
0.235E+02 -.375E+02 -.136E+03 -.251E+02 0.384E+02 0.138E+03 0.160E+01 -.881E+00 -.268E+01 0.583E-03 0.271E-03 -.323E-03
-.179E+02 0.207E+02 -.455E+02 0.202E+02 -.244E+02 0.466E+02 -.227E+01 0.361E+01 -.112E+01 0.381E-03 0.754E-03 0.229E-02
-.285E+02 0.710E+02 0.372E+02 0.310E+02 -.740E+02 -.349E+02 -.254E+01 0.304E+01 -.233E+01 0.170E-02 -.671E-03 0.443E-03
0.407E+02 -.336E+02 0.624E+02 -.439E+02 0.385E+02 -.647E+02 0.316E+01 -.492E+01 0.235E+01 0.613E-03 0.169E-02 -.104E-03
0.659E+02 0.831E+02 0.157E+03 -.665E+02 -.847E+02 -.158E+03 0.608E+00 0.165E+01 0.113E+01 0.101E-02 0.208E-03 -.495E-03
0.836E+02 0.476E+02 0.161E+03 -.846E+02 -.484E+02 -.162E+03 0.999E+00 0.850E+00 0.174E+01 0.105E-02 -.945E-04 -.381E-03
0.184E+02 0.140E+02 0.299E+02 -.141E+02 -.195E+02 -.286E+02 -.433E+01 0.551E+01 -.134E+01 0.184E-02 -.184E-03 0.417E-03
-.872E+01 -.111E+03 -.662E+02 0.902E+01 0.112E+03 0.675E+02 -.305E+00 -.192E+01 -.128E+01 0.163E-02 -.170E-03 0.125E-03
-.448E+02 -.962E+02 -.715E+02 0.458E+02 0.969E+02 0.728E+02 -.915E+00 -.703E+00 -.137E+01 0.927E-03 0.750E-03 -.156E-03
0.634E+02 -.437E+01 0.321E+02 -.674E+02 0.628E+01 -.386E+02 0.406E+01 -.191E+01 0.649E+01 -.272E-03 0.102E-02 -.469E-03
0.112E+03 -.488E+02 -.874E+02 -.114E+03 0.498E+02 0.893E+02 0.187E+01 -.100E+01 -.190E+01 -.112E-02 0.108E-02 -.312E-03
0.108E+03 -.740E+02 -.426E+02 -.109E+03 0.747E+02 0.423E+02 0.969E+00 -.687E+00 0.326E+00 -.697E-03 0.222E-03 0.573E-03
0.451E+02 -.430E+02 0.295E+02 -.464E+02 0.439E+02 -.313E+02 0.130E+01 -.848E+00 0.179E+01 -.498E-03 0.493E-04 0.569E-03
-.271E+02 0.451E+02 0.582E+02 0.268E+02 -.449E+02 -.593E+02 0.318E+00 -.212E+00 0.111E+01 0.474E-03 -.131E-03 -.377E-03
-.610E+02 0.709E+02 0.535E+02 0.621E+02 -.714E+02 -.547E+02 -.106E+01 0.453E+00 0.124E+01 0.786E-03 0.158E-03 -.905E-03
0.108E+03 0.549E+01 0.640E+02 -.113E+03 -.533E+01 -.655E+02 0.491E+01 -.159E+00 0.146E+01 -.397E-03 -.468E-03 0.184E-02
-.129E+03 0.350E+02 -.867E+01 0.137E+03 -.362E+02 0.762E+01 -.823E+01 0.114E+01 0.105E+01 -.183E-02 0.112E-02 -.832E-03
-.407E+02 0.392E+02 0.501E+02 0.425E+02 -.408E+02 -.531E+02 -.174E+01 0.162E+01 0.303E+01 -.283E-03 -.452E-03 0.200E-03
0.824E+02 -.721E+02 -.120E+03 -.835E+02 0.746E+02 0.125E+03 0.108E+01 -.247E+01 -.467E+01 0.254E-02 0.556E-03 -.664E-03
-.969E+02 -.141E+02 0.730E+02 0.100E+03 0.131E+02 -.754E+02 -.354E+01 0.106E+01 0.235E+01 -.159E-02 -.314E-04 -.186E-02
0.698E+02 0.247E+01 -.746E+02 -.682E+02 -.395E+01 0.766E+02 -.167E+01 0.148E+01 -.202E+01 -.153E-02 -.509E-03 0.140E-02
0.309E+02 0.627E+02 0.117E+03 -.326E+02 -.645E+02 -.121E+03 0.173E+01 0.176E+01 0.351E+01 0.623E-03 -.245E-02 -.157E-02
-.379E+00 0.214E+02 -.135E+03 0.787E+00 -.219E+02 0.141E+03 -.423E+00 0.489E+00 -.540E+01 -.954E-03 0.389E-03 0.753E-03
0.114E+02 0.896E+02 0.834E+02 -.145E+02 -.966E+02 -.858E+02 0.305E+01 0.693E+01 0.238E+01 -.183E-02 -.705E-03 -.406E-03
0.655E+02 -.279E+02 0.682E+02 -.666E+02 0.286E+02 -.699E+02 0.108E+01 -.625E+00 0.174E+01 0.151E-02 0.292E-03 -.203E-03
0.134E+03 0.844E+01 0.206E+02 -.158E+03 -.234E+02 0.937E+01 0.247E+02 0.150E+02 -.300E+02 -.962E-03 0.185E-02 -.804E-03
0.628E+02 0.173E+03 -.167E+03 -.824E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.204E-03 0.132E-02 -.116E-03
0.723E+02 -.186E+03 0.237E+03 -.827E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.350E+02 -.154E-02 -.223E-03 0.228E-02
-.269E+02 0.284E+03 -.140E+03 0.360E+02 -.328E+03 0.175E+03 -.905E+01 0.433E+02 -.346E+02 -.312E-02 -.172E-02 0.419E-03
-.170E+03 -.276E+03 0.219E+02 0.184E+03 0.329E+03 -.294E+02 -.140E+02 -.534E+02 0.749E+01 -.194E-02 0.921E-03 -.192E-03
-.640E+02 -.228E+02 0.104E+03 0.841E+02 0.351E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.877E-03 0.491E-04 0.184E-02
-.103E+03 0.247E+03 -.119E+03 0.130E+03 -.295E+03 0.135E+03 -.275E+02 0.473E+02 -.162E+02 -.198E-03 -.923E-03 0.205E-02
0.158E+03 -.625E+02 0.177E+03 -.196E+03 0.791E+02 -.213E+03 0.381E+02 -.166E+02 0.362E+02 0.455E-03 -.657E-03 0.441E-03
-.117E+03 0.814E+02 -.250E+03 0.158E+03 -.990E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.155E-02 0.726E-03 -.950E-03
0.180E+03 -.202E+03 -.101E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.917E+01 0.440E-02 -.574E-03 -.104E-02
-.156E+03 -.259E+02 -.142E+03 0.187E+03 0.180E+02 0.170E+03 -.311E+02 0.785E+01 -.278E+02 0.381E-03 -.408E-03 -.931E-03
-.242E+02 0.216E+03 0.102E+02 -.240E+01 -.262E+03 -.200E+02 0.266E+02 0.461E+02 0.985E+01 0.317E-03 0.168E-02 -.154E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.389E+02 -.345E+02 0.227E+02 -.798E-03 0.402E-03 -.559E-03
0.345E+03 0.132E+03 0.795E+01 -.395E+03 -.152E+03 0.176E+01 0.502E+02 0.199E+02 -.971E+01 0.303E-03 0.758E-03 0.117E-02
-.252E+03 -.100E+03 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.404E+01 -.409E+02 -.932E-03 -.225E-02 0.132E-02
-.213E+03 -.564E+02 -.193E+03 0.234E+03 0.826E+02 0.218E+03 -.211E+02 -.262E+02 -.249E+02 -.131E-02 0.734E-03 0.662E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.133E-02 -.154E-02 -.168E-02
-.111E+03 -.664E+02 0.196E+03 0.155E+03 0.918E+02 -.216E+03 -.440E+02 -.254E+02 0.200E+02 0.352E-02 -.416E-03 -.104E-02
0.218E+03 0.159E+03 0.156E+02 -.269E+03 -.178E+03 -.632E+01 0.506E+02 0.186E+02 -.931E+01 -.137E-02 0.126E-03 0.586E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 0.227E-02 0.159E-02 0.473E-03
0.113E+03 -.982E+02 -.968E+02 -.121E+03 0.126E+03 0.130E+03 0.837E+01 -.277E+02 -.331E+02 0.129E-02 0.133E-03 0.663E-03
0.218E+03 0.528E+02 -.136E+03 -.243E+03 -.632E+02 0.181E+03 0.254E+02 0.105E+02 -.455E+02 0.156E-02 0.552E-03 -.204E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.352E+03 -.341E+02 0.257E+02 0.371E+02 -.615E-03 -.333E-02 -.187E-02
0.883E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.269E+02 -.411E+02 0.109E-02 0.120E-02 0.159E-02
-.104E+02 0.831E+02 0.275E+03 0.173E+02 -.826E+02 -.331E+03 -.680E+01 -.452E+00 0.559E+02 0.228E-02 0.549E-03 0.528E-04
-.104E+02 -.422E+02 0.212E+01 0.106E+02 0.478E+02 -.439E+01 -.210E+00 -.555E+01 0.227E+01 -.441E-03 0.132E-03 0.300E-03
-.433E+01 0.563E+02 -.475E+02 0.382E+01 -.617E+02 0.499E+02 0.510E+00 0.535E+01 -.244E+01 -.340E-03 -.209E-04 -.119E-03
-.423E+02 -.142E+02 0.545E+02 0.457E+02 0.156E+02 -.590E+02 -.340E+01 -.147E+01 0.456E+01 0.549E-04 0.240E-03 -.123E-03
-.243E+02 -.426E+02 0.187E+02 0.281E+02 0.470E+02 -.182E+02 -.385E+01 -.440E+01 -.440E+00 0.220E-04 0.132E-03 -.176E-03
0.608E+02 0.205E+02 -.199E+02 -.644E+02 -.217E+02 0.243E+02 0.362E+01 0.114E+01 -.436E+01 -.479E-03 -.267E-03 -.152E-03
0.564E+02 0.469E+02 -.269E+01 -.603E+02 -.512E+02 0.214E+01 0.393E+01 0.427E+01 0.544E+00 -.383E-03 -.192E-03 -.270E-03
-.347E+02 0.257E+02 0.194E+02 0.383E+02 -.300E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 0.391E-03 0.692E-04 0.131E-04
-.639E+02 -.498E+01 -.131E+01 0.698E+02 0.517E+01 0.187E+01 -.585E+01 -.185E+00 -.552E+00 0.131E-03 -.115E-04 -.448E-04
0.289E+02 -.351E+02 -.113E+02 -.322E+02 0.393E+02 0.136E+02 0.337E+01 -.420E+01 -.227E+01 -.965E-05 0.443E-05 -.111E-03
0.440E+02 0.109E+01 0.173E+02 -.498E+02 -.191E+01 -.174E+02 0.579E+01 0.821E+00 0.973E-02 -.313E-03 0.297E-03 -.183E-04
0.399E+02 -.227E+02 0.226E+01 -.440E+02 0.261E+02 -.480E+01 0.415E+01 -.335E+01 0.254E+01 0.154E-03 -.731E-04 -.456E-05
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.427E+01 0.329E+01 -.252E+01 0.245E-03 -.485E-04 0.888E-04
-.245E+01 0.381E+02 -.615E+02 0.257E+01 -.427E+02 0.655E+02 -.129E+00 0.450E+01 -.397E+01 0.214E-03 0.162E-03 -.240E-03
-.431E+02 0.233E+02 -.558E+02 0.472E+02 -.236E+02 0.600E+02 -.407E+01 0.247E+00 -.416E+01 -.110E-03 0.362E-03 -.407E-03
0.324E+02 -.249E+02 0.332E+02 -.326E+02 0.296E+02 -.369E+02 0.274E+00 -.470E+01 0.371E+01 0.135E-03 -.160E-03 0.245E-03
0.404E+02 -.271E+02 0.348E+02 -.447E+02 0.277E+02 -.387E+02 0.436E+01 -.589E+00 0.394E+01 0.437E-03 -.706E-04 0.228E-03
-.561E+02 0.216E+01 0.157E+02 0.605E+02 -.353E+01 -.194E+02 -.434E+01 0.137E+01 0.369E+01 -.544E-03 -.431E-04 0.157E-03
-.711E+02 -.906E+01 -.117E+02 0.767E+02 0.926E+01 0.134E+02 -.561E+01 -.201E+00 -.165E+01 -.492E-03 0.236E-04 -.215E-03
0.452E+02 -.286E+02 -.233E+02 -.495E+02 0.301E+02 0.268E+02 0.432E+01 -.157E+01 -.356E+01 0.268E-03 -.540E-04 -.167E-03
0.751E+02 -.191E+01 0.973E+01 -.807E+02 0.153E+01 -.114E+02 0.559E+01 0.375E+00 0.167E+01 0.457E-03 -.438E-04 -.214E-03
-.519E+02 -.367E+02 0.303E+02 0.566E+02 0.403E+02 -.305E+02 -.469E+01 -.361E+01 0.277E+00 -.357E-03 0.136E-03 -.114E-03
0.483E+02 0.329E+02 -.624E+01 -.530E+02 -.365E+02 0.648E+01 0.467E+01 0.363E+01 -.243E+00 0.209E-04 0.340E-04 -.257E-04
0.655E+02 0.180E+02 0.124E+02 -.696E+02 -.202E+02 -.162E+02 0.417E+01 0.218E+01 0.374E+01 0.343E-03 -.576E-05 0.216E-03
0.653E+02 0.122E+02 -.874E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.231E+00 -.155E+01 0.416E-03 -.723E-05 -.667E-04
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 0.190E-04 -.130E-03 -.254E-04
-.711E+02 -.824E+01 -.314E+02 0.769E+02 0.799E+01 0.301E+02 -.576E+01 0.242E+00 0.133E+01 -.240E-03 -.181E-04 0.144E-03
0.119E+02 -.690E+01 0.421E+02 -.112E+02 0.718E+01 -.479E+02 -.728E+00 -.285E+00 0.589E+01 0.300E-03 -.124E-03 0.731E-04
0.484E+02 -.339E+02 0.470E+02 -.522E+02 0.368E+02 -.503E+02 0.385E+01 -.282E+01 0.331E+01 0.324E-03 -.265E-03 -.442E-04
-.184E+01 0.146E+02 -.592E+02 0.139E+01 -.144E+02 0.649E+02 0.445E+00 -.223E+00 -.569E+01 0.213E-03 -.893E-04 -.467E-04
-.374E+02 0.287E+02 -.382E+02 0.414E+02 -.313E+02 0.413E+02 -.398E+01 0.267E+01 -.319E+01 0.142E-03 -.217E-04 0.199E-03
-.402E+02 -.250E+02 -.961E+01 0.450E+02 0.286E+02 0.971E+01 -.473E+01 -.359E+01 -.945E-01 0.409E-03 0.124E-03 0.174E-03
0.556E+02 0.317E+02 0.182E+02 -.604E+02 -.351E+02 -.183E+02 0.486E+01 0.336E+01 0.100E+00 0.916E-05 -.170E-03 -.560E-04
0.414E+02 0.309E+02 0.387E+02 -.446E+02 -.353E+02 -.411E+02 0.323E+01 0.444E+01 0.244E+01 -.284E-03 0.321E-03 0.239E-03
0.479E+02 0.295E+02 0.112E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.377E-01 0.821E+00 -.228E-03 0.850E-04 0.207E-03
-.457E+02 -.329E+02 -.478E+02 0.485E+02 0.372E+02 0.506E+02 -.282E+01 -.425E+01 -.280E+01 -.819E-04 0.312E-03 0.194E-03
-.680E+02 -.672E+01 -.523E+02 0.737E+02 0.604E+01 0.539E+02 -.575E+01 0.679E+00 -.154E+01 0.194E-03 0.284E-03 0.294E-03
0.621E+01 -.262E+02 -.577E+02 -.790E+01 0.278E+02 0.629E+02 0.170E+01 -.164E+01 -.519E+01 -.334E-03 -.243E-05 0.195E-03
0.732E+02 0.114E+02 -.234E+00 -.789E+02 -.122E+02 0.138E+01 0.573E+01 0.797E+00 -.114E+01 -.165E-03 -.836E-04 -.736E-04
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 -.205E-03 -.319E-03 -.198E-03
-.410E+02 -.187E+02 0.139E+02 0.468E+02 0.198E+02 -.149E+02 -.576E+01 -.112E+01 0.986E+00 -.104E-03 -.231E-03 -.238E-06
-.405E+02 0.217E+02 0.636E+02 0.428E+02 -.231E+02 -.688E+02 -.231E+01 0.135E+01 0.526E+01 -.962E-04 -.236E-04 -.284E-04
0.241E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.102E-03 0.133E-03 0.857E-04
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.548E+02 -.581E+02 0.566E-01 0.503E+01 0.300E+01 0.294E-03 -.298E-04 -.214E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.660E+02 0.354E+01 0.618E+00 0.462E+01 0.177E-03 -.118E-03 -.220E-03
-.335E-01 -.462E+02 -.372E+02 -.753E-01 0.512E+02 0.401E+02 0.112E+00 -.506E+01 -.295E+01 0.263E-03 -.833E-04 -.905E-04
-.276E+02 -.338E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.335E+01 -.462E+00 -.477E+01 0.161E-03 -.114E-04 -.164E-03
0.378E+02 -.162E+02 -.447E+02 -.398E+02 0.176E+02 0.500E+02 0.207E+01 -.137E+01 -.534E+01 -.151E-03 0.609E-04 -.463E-05
0.438E+02 -.295E+02 -.179E+02 -.486E+02 0.326E+02 0.184E+02 0.482E+01 -.310E+01 -.421E+00 -.878E-05 -.209E-03 0.796E-04
-.142E+02 0.262E+02 0.247E+02 0.164E+02 -.277E+02 -.298E+02 -.221E+01 0.152E+01 0.507E+01 0.265E-03 -.797E-05 0.339E-04
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.467E+00 0.418E-03 -.421E-04 -.968E-04
0.560E+02 0.242E+01 0.320E+02 -.615E+02 -.428E+01 -.363E+02 0.557E+01 0.185E+01 0.434E+01 -.237E-03 0.674E-04 0.186E-03
0.933E+01 -.179E+02 0.174E+02 -.123E+02 0.197E+02 -.223E+02 0.292E+01 -.181E+01 0.486E+01 -.117E-03 0.395E-05 0.206E-04
-----------------------------------------------------------------------------------------------
0.829E+01 0.480E+01 0.608E+02 0.504E-12 -.718E-12 0.348E-12 -.832E+01 -.484E+01 -.607E+02 -.791E-02 -.325E-02 -.121E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60783 6.01795 11.88905 -0.001579 0.002825 -0.004950
0.30027 6.71921 12.48986 -0.006187 -0.002978 -0.005762
0.38467 7.99423 11.91191 0.008058 -0.005266 0.007928
12.77692 8.10847 10.87938 0.002388 -0.013450 0.010710
1.30622 8.93843 12.34878 0.007157 0.008474 0.002691
2.11907 8.52364 13.39712 0.005477 0.010380 0.004680
2.04664 7.20711 0.48812 -0.001682 0.006404 -0.004002
1.14118 6.25304 0.03923 0.005875 -0.002965 0.011797
2.89589 7.17950 1.70694 -0.002704 0.007133 -0.001869
3.01229 9.32267 0.76694 0.004075 -0.008626 0.009970
3.65518 9.07852 3.13565 0.004643 0.010741 0.007807
4.59166 10.10086 3.27483 0.000604 0.000858 0.002486
4.67902 10.81647 4.47018 -0.007021 -0.000736 0.009939
3.82281 10.49048 5.52001 -0.000906 0.002150 0.002088
2.89262 9.45056 5.38971 0.007468 0.010414 -0.007310
2.80915 8.74538 4.20272 0.004888 0.012198 0.006242
4.46875 12.29647 7.04189 -0.008749 -0.017632 -0.004816
5.85727 12.39852 7.07814 -0.006664 0.004255 0.001929
6.43715 0.05475 7.62633 0.002062 -0.000893 0.000558
5.62705 1.06136 8.15531 -0.003302 0.002802 -0.001476
4.23434 0.96546 8.07614 0.004474 -0.006855 -0.000730
3.66158 13.31643 7.53386 -0.000433 0.001549 0.001285
7.18153 2.08639 9.85413 0.000613 -0.001112 0.003673
7.30125 3.45694 10.42381 -0.003756 -0.004917 0.000658
6.34095 4.27041 9.81452 0.004503 -0.001714 0.004057
5.65383 3.47269 8.77660 0.001087 -0.014719 -0.002774
6.13559 5.60058 10.16844 -0.000952 0.010707 -0.001413
7.00987 6.08377 11.13397 0.006743 0.010298 0.006426
7.99012 5.27773 11.71867 -0.002499 0.011084 0.002001
8.16018 3.93353 11.40801 0.005753 -0.001552 0.004826
8.84336 6.13102 12.57333 -0.000240 0.002103 -0.004223
7.20169 7.47684 11.62075 0.006102 -0.005468 -0.004563
9.26256 8.59019 12.57076 0.002196 -0.000756 0.003073
10.26332 8.49835 0.07661 0.005700 0.002262 0.004971
11.25301 9.47175 0.11169 0.001868 0.002732 -0.002388
11.22527 10.56209 12.67615 0.002263 -0.001185 0.004672
10.19212 10.66483 11.74463 0.008653 0.004507 -0.005271
9.21264 9.67858 11.68510 0.012548 0.003457 0.000212
12.58132 11.97135 0.45962 -0.007978 -0.009749 -0.007999
0.45032 12.10434 0.83511 -0.008813 0.000225 0.000019
0.76857 12.50589 2.13857 0.003394 -0.003866 0.000803
13.20928 12.80789 3.03119 0.000318 -0.001719 -0.004602
11.87557 12.78186 2.60017 -0.000602 -0.003384 -0.001136
11.55639 12.34968 1.32911 0.009848 0.001284 -0.001953
12.55545 12.33532 5.32785 -0.002459 -0.000694 0.005020
12.60935 13.05405 6.60668 -0.003237 -0.006234 -0.007721
0.19314 0.50263 6.50521 -0.007879 -0.009688 0.010808
0.67621 0.54893 5.08006 0.009665 0.002937 0.005287
0.61474 1.19307 7.63926 -0.001555 -0.003151 0.003573
13.31829 0.98946 8.79106 -0.001139 0.003706 0.000719
12.15259 0.22822 8.76746 0.007995 -0.008653 -0.007432
11.78656 12.91503 7.71302 -0.002848 -0.003498 -0.002736
11.45660 0.33627 10.06200 0.002073 -0.002223 -0.008382
0.05045 1.51331 10.20775 -0.004990 -0.015454 -0.005187
11.92164 1.50060 12.22166 0.005652 -0.000135 -0.002844
10.57170 1.51573 12.61993 -0.002486 0.000220 0.002685
10.20682 1.93188 0.41755 -0.005297 -0.002768 -0.003577
11.17778 2.39923 1.30489 -0.010277 0.000065 -0.000507
12.52320 2.36284 0.93048 -0.000481 -0.001431 0.000815
12.89561 1.92234 13.14622 0.001167 0.000169 0.007961
9.78337 3.39556 3.06816 -0.005007 0.001633 0.001574
8.83107 4.03923 2.27045 -0.003056 0.001437 -0.000662
7.76764 4.72375 2.86644 -0.002563 -0.000770 -0.000218
7.64252 4.76874 4.25366 -0.001089 -0.007352 -0.006547
8.58948 4.10662 5.04845 0.003769 -0.000628 -0.007976
9.64807 3.42079 4.46484 -0.006242 0.005774 0.003401
5.40659 5.39595 5.42289 0.007746 -0.008820 -0.009996
5.13277 6.53605 6.37228 0.002761 0.003333 -0.005396
6.24382 7.38799 6.36390 -0.003175 -0.004062 -0.006006
7.18710 6.89884 5.33533 0.000074 0.006882 0.000120
6.39162 8.46853 7.23056 0.000856 -0.006300 -0.005144
5.32178 8.67835 8.08858 -0.002375 -0.005922 -0.000571
4.16632 7.89530 8.04824 0.003763 -0.004710 -0.007479
4.03928 6.79180 7.20112 -0.002838 -0.005505 -0.004885
3.16570 8.52042 8.95943 -0.001844 -0.003987 0.000788
5.12520 9.77761 9.06343 -0.000340 0.002348 0.003103
3.06313 10.80890 10.03594 0.000173 0.007339 0.001299
1.69895 10.96439 9.76617 0.003728 -0.004138 -0.003692
1.03052 12.13247 10.12338 0.004753 -0.011601 -0.002271
1.73508 13.21007 10.66720 0.002101 0.002497 0.005989
3.06568 13.01270 11.05189 -0.002534 -0.011091 -0.000995
3.72205 11.81610 10.76311 0.003666 -0.011937 -0.002613
1.49591 3.66581 10.06294 0.010070 0.011347 -0.011927
0.09783 3.08644 10.21721 -0.012789 0.005331 0.013323
12.57047 3.61173 9.23213 0.000772 0.000858 -0.000822
12.96755 4.32060 8.15037 -0.011423 0.002349 -0.013006
0.90463 4.54715 7.87045 0.007978 -0.000696 -0.007216
1.86185 4.20619 8.76282 0.010449 -0.008302 0.004865
11.08163 5.88309 7.94541 0.003361 0.000440 -0.008595
10.87368 7.01011 7.03232 -0.002932 0.011515 -0.006308
11.51548 6.72613 5.81778 0.002055 -0.004012 -0.003861
12.30057 5.47985 6.00056 0.005131 -0.005440 -0.001905
11.39051 7.55362 4.70466 -0.002028 0.000377 0.005686
10.63572 8.70126 4.92385 0.001921 -0.016184 0.003417
10.11612 9.03179 6.17741 -0.005106 0.001341 0.002057
10.19283 8.19346 7.27703 0.003045 -0.002857 -0.004237
9.33848 10.27908 6.05582 -0.005073 -0.002467 0.017015
10.10031 9.68530 3.94771 0.006866 -0.010839 -0.000220
8.61696 11.71093 4.17530 -0.000258 -0.009002 0.005917
7.82039 11.59680 3.03201 -0.003176 0.001770 0.001655
7.02494 12.66790 2.62523 -0.001656 0.006952 -0.000538
7.03102 0.38329 3.34008 -0.011113 0.008844 -0.004667
7.87135 0.50991 4.45143 0.001379 0.004373 0.000213
8.66571 12.91982 4.88095 0.003714 -0.002886 0.006857
5.58065 1.73825 1.94610 0.004686 0.003006 0.003377
4.39270 2.46657 2.05236 -0.006165 0.004995 0.006570
3.74929 2.87473 0.88703 -0.003476 0.003182 -0.006703
4.27163 2.58365 13.10206 0.002679 -0.002523 0.000299
5.45614 1.85203 13.02024 -0.002249 0.000165 0.009413
6.13085 1.41980 0.70256 0.006405 -0.005647 -0.005431
12.06636 6.91117 10.97337 -0.003122 -0.001726 -0.006856
3.39277 8.49958 1.86324 -0.002686 -0.006141 -0.007659
6.18652 2.17201 8.84494 0.001561 -0.003201 -0.001815
8.40513 7.46846 12.37266 -0.008206 0.001309 -0.001114
13.38822 13.02810 4.42987 -0.001269 -0.002165 -0.003611
12.28273 1.07701 10.90746 -0.005504 -0.006523 -0.005434
6.71962 5.64690 4.91493 -0.003786 0.002614 -0.003283
3.76771 9.68676 9.49745 -0.014682 0.003718 0.009351
12.04560 5.04623 7.34572 -0.009508 0.001037 0.019595
9.31274 10.59418 4.69403 -0.007014 0.006936 -0.005198
3.78439 11.12360 6.73800 0.015996 0.015404 0.002800
12.18668 4.89406 12.13139 0.002206 0.007385 -0.002790
12.53374 9.01422 10.09416 -0.004561 -0.013568 0.006083
3.09734 6.25084 2.47442 -0.003222 0.003264 0.003127
3.32007 10.49546 0.62380 -0.002350 -0.008955 0.003941
12.25540 11.50705 12.67460 -0.003050 -0.001340 0.004756
7.76284 1.07175 10.19772 -0.007781 -0.003047 0.001481
4.79648 3.84826 7.98869 0.001032 0.000830 -0.006236
9.76226 5.76895 13.29065 -0.001625 0.011524 -0.003870
6.48738 8.44611 11.41237 0.012100 -0.003596 -0.000066
10.92924 2.77836 2.61710 -0.001763 0.003303 -0.005033
11.94509 11.30136 5.09053 0.002349 0.006313 0.000463
1.50855 1.28044 4.57631 0.006637 0.005267 -0.005471
10.34430 13.34908 10.34307 -0.000018 -0.001319 0.003111
2.25834 3.74403 11.03272 0.004453 -0.005112 -0.004222
1.23486 1.02709 10.84446 -0.010241 0.015100 0.001476
4.70499 4.45003 5.13148 -0.000821 -0.002602 -0.003913
8.18204 7.45925 4.89623 0.000112 -0.009982 -0.001228
2.02719 8.12023 9.17335 -0.007613 -0.003985 0.001527
5.93905 10.61586 9.40422 -0.001888 0.009270 0.001048
6.20207 1.45438 3.14881 0.007268 0.001762 0.004045
10.53463 5.67754 9.02753 -0.003532 0.002906 0.003471
13.04988 4.91769 5.22124 -0.004646 -0.000293 -0.003735
8.78046 10.89377 6.96167 0.003809 0.000237 0.001575
10.23753 9.70482 2.73935 0.003670 -0.001414 -0.007188
1.34663 9.94648 11.94170 0.001039 -0.006874 0.002513
1.04825 5.26596 0.49296 -0.004607 0.001880 0.002290
5.22921 10.36675 2.43477 0.005117 0.000934 -0.010165
5.39170 11.63329 4.56274 0.009334 0.013964 0.004146
2.21487 9.23338 6.21524 -0.006828 0.012673 0.016281
2.06854 7.95378 4.09187 -0.006972 0.002904 -0.003853
6.50333 11.59472 6.73119 -0.008679 0.009152 0.000327
7.52063 0.10862 7.71747 0.006606 0.007334 0.006025
3.60735 1.74383 8.50467 0.007567 0.004487 0.004130
2.58409 13.17309 7.52801 0.000955 0.001123 -0.006111
5.37259 6.21950 9.69875 0.007270 -0.003437 -0.002518
8.93805 3.32538 11.86988 -0.002668 0.000338 0.000400
10.28482 7.68807 0.79693 -0.004081 -0.008443 0.004554
12.02653 9.42547 0.87672 -0.002571 0.001551 0.002627
10.14915 11.51350 11.06534 0.006967 0.010053 -0.006785
8.41347 9.76814 10.95014 0.004698 -0.003300 -0.005531
1.24864 11.84530 0.13941 -0.004961 -0.001531 0.005776
1.81148 12.54121 2.45433 0.006383 -0.000397 0.012758
11.07753 13.07749 3.28047 -0.000871 0.000759 0.005232
10.51691 12.28118 1.01200 -0.000481 -0.002546 -0.001185
1.47980 1.85394 7.60538 -0.000945 -0.005615 0.007418
10.92509 12.24524 7.74726 0.000563 0.010230 -0.004650
9.80405 1.14096 11.94523 0.003630 -0.001073 -0.003633
9.15839 1.89369 0.71224 0.002646 0.001559 0.000363
13.28364 2.68228 1.64513 -0.008324 -0.001591 0.002385
0.48320 1.88303 12.89286 0.005075 -0.004936 -0.001786
8.95566 4.07366 1.19148 -0.001928 -0.000103 0.000858
7.04948 5.25752 2.24247 -0.009306 0.004238 0.000977
8.50403 4.15292 6.13657 -0.001765 0.003234 0.000060
10.39778 2.91694 5.07666 0.007971 -0.001905 -0.004852
7.26686 9.11796 7.23934 -0.005835 -0.000729 0.000813
3.14217 6.17648 7.18366 0.006551 0.002713 -0.004759
1.12302 10.16425 9.30791 0.002452 0.008647 0.000343
13.43167 12.15537 9.96523 -0.008260 0.006273 -0.002308
3.59576 0.34206 11.53628 -0.006890 -0.004357 -0.005265
4.76187 11.69499 11.05465 -0.002347 -0.000678 -0.003298
13.23853 3.38159 11.22868 0.004971 0.011438 -0.005367
11.51394 3.44552 9.43811 0.006427 -0.002952 0.000754
1.17556 5.02541 6.92864 -0.001716 -0.007674 -0.000056
2.91396 4.42320 8.58370 0.001503 -0.001373 -0.006125
11.82014 7.30424 3.73404 0.001818 -0.002850 -0.002849
9.74214 8.43748 8.23925 0.000874 -0.000461 0.004463
7.79809 10.65806 2.47833 -0.002039 0.012297 0.009968
6.36677 12.55487 1.76501 0.003297 -0.002112 0.004230
7.85656 1.44622 5.00607 0.003517 -0.007953 -0.006517
9.29879 13.00876 5.76150 -0.004368 0.014954 0.001494
4.00708 2.71623 3.04227 0.005043 0.003730 -0.010403
2.83084 3.45908 0.96293 0.002759 -0.002562 0.006018
5.87306 1.57298 12.05223 -0.006738 -0.002061 0.004462
7.06828 0.87029 0.62595 -0.006265 0.004527 -0.003236
11.28471 6.65758 10.36089 -0.002428 -0.011845 -0.000447
3.75106 2.90518 12.20253 -0.009448 0.002278 -0.002889
-----------------------------------------------------------------------------------
total drift: -0.035825 -0.041934 0.037675
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4930088446 eV
energy without entropy= -1428.5419760109 energy(sigma->0) = -1428.50933123
d Force = 0.3671500E-03[ 0.248E-03, 0.487E-03] d Energy = 0.4046367E-03-0.375E-04
d Force =-0.4881251E+00[-0.488E+00,-0.488E+00] d Ewald =-0.4881258E+00 0.702E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000405 1 .order -0.000367 -0.000487 -0.000248
(g-gl).g = 0.201E-02 g.g = 0.197E-02 gl.gl = 0.184E-02
g(Force) = 0.197E-02 g(Stress)= 0.000E+00 ortho = 0.263E-04
gamma = 1.08974
trial = 0.24394
opt step = 0.49713 (harmonic = 0.49713) maximal distance =0.00225172
next E = -1428.493100 (d E = -0.00050)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.9983502E-05 (-0.1084865E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5083724 magnetization
free energy = -0.142849299901E+04 energy without entropy= -0.142854200963E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1883376E-03 (-0.2378772E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5081982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
0.9632
free energy = -0.142849318735E+04 energy without entropy= -0.142854221835E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1356126E-04 (-0.6236995E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5081816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
0.9875 1.9461
free energy = -0.142849317379E+04 energy without entropy= -0.142854221488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2388915E-06 (-0.2968880E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5081816 magnetization
free energy = -0.142849317355E+04 energy without entropy= -0.142854226362E+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 -57.1277 2 -55.2139 3 -55.2313 4 -57.1488 5 -55.0726
6 -55.2791 7 -55.2974 8 -55.1814 9 -57.2195 10 -57.2403
11 -55.3319 12 -54.4146 13 -54.2969 14 -55.8506 15 -54.3520
16 -54.4675 17 -55.6660 18 -54.2444 19 -54.3422 20 -55.3896
21 -54.3950 22 -54.2314 23 -57.4056 24 -55.5164 25 -55.5143
26 -57.4524 27 -55.4169 28 -55.5231 29 -55.4871 30 -55.3336
31 -57.3837 32 -57.4345 33 -55.3062 34 -54.1092 35 -54.0609
36 -55.4198 37 -53.8688 38 -54.1308 39 -55.5636 40 -54.1296
41 -54.2972 42 -55.2477 43 -54.2565 44 -54.1149 45 -57.2951
46 -55.3197 47 -55.4016 48 -57.2892 49 -55.2707 50 -55.4752
51 -55.2411 52 -55.1870 53 -56.9294 54 -57.4866 55 -55.3659
56 -54.1959 57 -54.2840 58 -55.6927 59 -54.1699 60 -54.2641
61 -55.9728 62 -54.3755 63 -54.5516 64 -55.3983 65 -54.6571
66 -54.5000 67 -57.2082 68 -55.3806 69 -55.3787 70 -57.2673
71 -55.2186 72 -55.3221 73 -55.3684 74 -55.3014 75 -57.3080
76 -57.1588 77 -55.2953 78 -54.1577 79 -54.2110 80 -55.7391
81 -54.1257 82 -54.1750 83 -56.4370 84 -55.0114 85 -55.0074
86 -56.0213 87 -55.1682 88 -54.6054 89 -57.8521 90 -55.5837
91 -55.5893 92 -57.6998 93 -55.3966 94 -55.4239 95 -55.4057
96 -55.3868 97 -57.3329 98 -57.2766 99 -55.4339 100 -54.5332
101 -54.4203 102 -55.8500 103 -54.3043 104 -54.5078 105 -55.4519
106 -53.7815 107 -53.8421 108 -53.6393 109 -53.9714 110 -54.0384
111 -70.2510 112 -70.5929 113 -70.8905 114 -70.8526 115 -70.6759
116 -70.5504 117 -70.5840 118 -70.6801 119 -71.1667 120 -70.7852
121 -77.2401 122 -75.8219 123 -75.7962 124 -75.9216 125 -75.9802
126 -76.8464 127 -76.0777 128 -76.1762 129 -76.1257 130 -76.1396
131 -77.2894 132 -76.0757 133 -75.9242 134 -75.5137 135 -75.7437
136 -77.1802 137 -75.8375 138 -75.9991 139 -75.9938 140 -75.8662
141 -77.1219 142 -76.6814 143 -76.4220 144 -76.0468 145 -75.9710
146 -37.9355 147 -38.0902 148 -37.6067 149 -37.6156 150 -37.7350
151 -37.7458 152 -37.4596 153 -37.4900 154 -37.7318 155 -37.6293
156 -38.3916 157 -38.1964 158 -37.2728 159 -37.3974 160 -36.9431
161 -37.2669 162 -37.3169 163 -37.4075 164 -37.5640 165 -37.4233
166 -38.2671 167 -38.0989 168 -37.2315 169 -37.7049 170 -37.3960
171 -37.4248 172 -37.6087 173 -37.7110 174 -38.0193 175 -37.8503
176 -38.1563 177 -38.2489 178 -37.2524 179 -37.6626 180 -37.3597
181 -37.1866 182 -37.8538 183 -38.0891 184 -38.1688 185 -37.7295
186 -38.3132 187 -38.3500 188 -37.6886 189 -37.7318 190 -37.5862
191 -37.8014 192 -36.8744 193 -37.0353 194 -37.3279 195 -37.5662
196 -39.8316 197 -36.8005
E-fermi : -0.3776 XC(G=0): -7.3708 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9736 2.00000
2 -22.6550 2.00000
3 -22.6236 2.00000
4 -22.6069 2.00000
5 -22.5945 2.00000
6 -22.5536 2.00000
7 -22.5508 2.00000
8 -22.5195 2.00000
9 -22.4423 2.00000
10 -22.4234 2.00000
11 -22.3744 2.00000
12 -22.3710 2.00000
13 -22.3309 2.00000
14 -22.2578 2.00000
15 -22.2014 2.00000
16 -22.0850 2.00000
17 -22.0668 2.00000
18 -21.9599 2.00000
19 -21.9126 2.00000
20 -21.8707 2.00000
21 -21.8605 2.00000
22 -21.8389 2.00000
23 -21.7787 2.00000
24 -21.7194 2.00000
25 -21.4782 2.00000
26 -20.2597 2.00000
27 -19.9272 2.00000
28 -19.8642 2.00000
29 -19.8623 2.00000
30 -19.7500 2.00000
31 -19.7114 2.00000
32 -19.7030 2.00000
33 -19.6744 2.00000
34 -19.6326 2.00000
35 -19.3575 2.00000
36 -18.1478 2.00000
37 -18.0788 2.00000
38 -17.9479 2.00000
39 -17.9132 2.00000
40 -17.7250 2.00000
41 -17.2681 2.00000
42 -17.1108 2.00000
43 -17.0920 2.00000
44 -16.9593 2.00000
45 -16.8807 2.00000
46 -16.8217 2.00000
47 -16.7458 2.00000
48 -16.6677 2.00000
49 -16.5688 2.00000
50 -16.3894 2.00000
51 -16.0039 2.00000
52 -15.9314 2.00000
53 -15.8392 2.00000
54 -15.7312 2.00000
55 -15.5955 2.00000
56 -15.3422 2.00000
57 -15.2579 2.00000
58 -15.2289 2.00000
59 -15.0507 2.00000
60 -14.9829 2.00000
61 -14.9659 2.00000
62 -14.7621 2.00000
63 -14.7324 2.00000
64 -14.7005 2.00000
65 -14.4004 2.00000
66 -14.3227 2.00000
67 -14.2679 2.00000
68 -14.1960 2.00000
69 -14.1754 2.00000
70 -14.1527 2.00000
71 -14.0621 2.00000
72 -14.0081 2.00000
73 -13.9644 2.00000
74 -13.9511 2.00000
75 -13.9045 2.00000
76 -13.8458 2.00000
77 -13.6925 2.00000
78 -13.6303 2.00000
79 -13.4710 2.00000
80 -13.3651 2.00000
81 -13.0206 2.00000
82 -12.8974 2.00000
83 -12.8682 2.00000
84 -12.7607 2.00000
85 -12.6379 2.00000
86 -12.5417 2.00000
87 -12.5289 2.00000
88 -12.4830 2.00000
89 -12.4250 2.00000
90 -12.2649 2.00000
91 -12.1530 2.00000
92 -11.9847 2.00000
93 -11.9416 2.00000
94 -11.7165 2.00000
95 -11.6819 2.00000
96 -11.5981 2.00000
97 -11.4444 2.00000
98 -11.4280 2.00000
99 -11.3022 2.00000
100 -11.1828 2.00000
101 -11.1464 2.00000
102 -11.0505 2.00000
103 -11.0228 2.00000
104 -10.9739 2.00000
105 -10.9487 2.00000
106 -10.8763 2.00000
107 -10.8136 2.00000
108 -10.6671 2.00000
109 -10.6247 2.00000
110 -10.5489 2.00000
111 -10.5283 2.00000
112 -10.5048 2.00000
113 -10.3979 2.00000
114 -10.3546 2.00000
115 -10.3111 2.00000
116 -10.2495 2.00000
117 -10.2456 2.00000
118 -10.1784 2.00000
119 -10.1637 2.00000
120 -10.0781 2.00000
121 -10.0362 2.00000
122 -9.9837 2.00000
123 -9.8988 2.00000
124 -9.7781 2.00000
125 -9.6897 2.00000
126 -9.5505 2.00000
127 -9.4496 2.00000
128 -9.3963 2.00000
129 -9.3079 2.00000
130 -9.1974 2.00000
131 -9.1536 2.00000
132 -9.0968 2.00000
133 -9.0748 2.00000
134 -9.0217 2.00000
135 -8.9263 2.00000
136 -8.8394 2.00000
137 -8.7944 2.00000
138 -8.7795 2.00000
139 -8.7654 2.00000
140 -8.6843 2.00000
141 -8.6705 2.00000
142 -8.4427 2.00000
143 -8.3799 2.00000
144 -8.3249 2.00000
145 -8.2615 2.00000
146 -8.1220 2.00000
147 -8.0841 2.00000
148 -8.0570 2.00000
149 -7.9945 2.00000
150 -7.8820 2.00000
151 -7.8411 2.00000
152 -7.8208 2.00000
153 -7.7735 2.00000
154 -7.7603 2.00000
155 -7.6883 2.00000
156 -7.6447 2.00000
157 -7.6020 2.00000
158 -7.5513 2.00000
159 -7.5081 2.00000
160 -7.4017 2.00000
161 -7.3689 2.00000
162 -7.3199 2.00000
163 -7.2785 2.00000
164 -7.1922 2.00000
165 -7.1730 2.00000
166 -7.1368 2.00000
167 -7.1177 2.00000
168 -7.0985 2.00000
169 -7.0946 2.00000
170 -7.0796 2.00000
171 -7.0296 2.00000
172 -7.0083 2.00000
173 -6.9966 2.00000
174 -6.9785 2.00000
175 -6.9408 2.00000
176 -6.9123 2.00000
177 -6.8870 2.00000
178 -6.8650 2.00000
179 -6.8298 2.00000
180 -6.7989 2.00000
181 -6.7883 2.00000
182 -6.7717 2.00000
183 -6.7232 2.00000
184 -6.7169 2.00000
185 -6.6666 2.00000
186 -6.6629 2.00000
187 -6.6369 2.00000
188 -6.6154 2.00000
189 -6.5662 2.00000
190 -6.5509 2.00000
191 -6.4997 2.00000
192 -6.4553 2.00000
193 -6.4354 2.00000
194 -6.4173 2.00000
195 -6.3751 2.00000
196 -6.3570 2.00000
197 -6.3525 2.00000
198 -6.3313 2.00000
199 -6.3124 2.00000
200 -6.2688 2.00000
201 -6.2474 2.00000
202 -6.2042 2.00000
203 -6.1719 2.00000
204 -6.1579 2.00000
205 -6.1237 2.00000
206 -6.1009 2.00000
207 -6.0835 2.00000
208 -6.0752 2.00000
209 -6.0272 2.00000
210 -6.0014 2.00000
211 -5.9821 2.00000
212 -5.9723 2.00000
213 -5.9274 2.00000
214 -5.9197 2.00000
215 -5.8923 2.00000
216 -5.8834 2.00000
217 -5.8691 2.00000
218 -5.8455 2.00000
219 -5.8260 2.00000
220 -5.8024 2.00000
221 -5.7755 2.00000
222 -5.7469 2.00000
223 -5.7308 2.00000
224 -5.6882 2.00000
225 -5.6680 2.00000
226 -5.6575 2.00000
227 -5.6145 2.00000
228 -5.5939 2.00000
229 -5.5524 2.00000
230 -5.5284 2.00000
231 -5.5072 2.00000
232 -5.4955 2.00000
233 -5.4935 2.00000
234 -5.4381 2.00000
235 -5.4272 2.00000
236 -5.3777 2.00000
237 -5.3551 2.00000
238 -5.3334 2.00000
239 -5.3011 2.00000
240 -5.2833 2.00000
241 -5.2597 2.00000
242 -5.2309 2.00000
243 -5.2179 2.00000
244 -5.1838 2.00000
245 -5.1654 2.00000
246 -5.1539 2.00000
247 -5.0947 2.00000
248 -5.0785 2.00000
249 -5.0688 2.00000
250 -5.0529 2.00000
251 -5.0335 2.00000
252 -4.9863 2.00000
253 -4.9557 2.00000
254 -4.9412 2.00000
255 -4.9125 2.00000
256 -4.8937 2.00000
257 -4.8287 2.00000
258 -4.8181 2.00000
259 -4.7925 2.00000
260 -4.7588 2.00000
261 -4.7445 2.00000
262 -4.7121 2.00000
263 -4.6691 2.00000
264 -4.6158 2.00000
265 -4.6051 2.00000
266 -4.5384 2.00000
267 -4.4659 2.00000
268 -4.3730 2.00000
269 -4.3238 2.00000
270 -4.2918 2.00000
271 -4.2687 2.00000
272 -4.1249 2.00000
273 -4.1177 2.00000
274 -4.0881 2.00000
275 -4.0594 2.00000
276 -3.9693 2.00000
277 -3.9661 2.00000
278 -3.8455 2.00000
279 -3.7886 2.00000
280 -3.6851 2.00000
281 -3.5817 2.00000
282 -3.5397 2.00000
283 -3.4272 2.00000
284 -3.4194 2.00000
285 -3.3997 2.00000
286 -3.3872 2.00000
287 -3.2534 2.00000
288 -3.1124 2.00000
289 -3.0392 2.00000
290 -2.9646 2.00000
291 -2.9118 2.00000
292 -2.8826 2.00000
293 -2.8487 2.00000
294 -2.8459 2.00000
295 -2.8267 2.00000
296 -2.7901 2.00000
297 -2.7597 2.00000
298 -2.7296 2.00000
299 -2.7191 2.00000
300 -2.6573 2.00000
301 -2.6113 2.00000
302 -2.6035 2.00000
303 -2.5773 2.00000
304 -2.5375 2.00000
305 -2.4920 2.00000
306 -2.4707 2.00000
307 -2.4516 2.00000
308 -2.3693 2.00000
309 -2.3548 2.00000
310 -2.3488 2.00000
311 -2.3319 2.00000
312 -2.2971 2.00000
313 -2.2766 2.00000
314 -2.2663 2.00000
315 -2.2114 2.00000
316 -2.1963 2.00000
317 -2.1626 2.00000
318 -2.0535 2.00000
319 -1.9674 2.00000
320 -1.9169 2.00000
321 -1.8752 2.00000
322 -1.8389 2.00000
323 -1.8279 2.00000
324 -1.7938 2.00000
325 -1.7838 2.00000
326 -1.7694 2.00000
327 -1.7526 2.00000
328 -1.7208 2.00000
329 -1.6642 2.00000
330 -1.6228 2.00000
331 -1.6170 2.00000
332 -1.5390 2.00000
333 -1.5280 2.00000
334 -1.4834 2.00000
335 -1.4778 2.00000
336 -1.4471 2.00000
337 -1.4307 2.00000
338 -1.3915 2.00000
339 -1.3717 2.00000
340 -1.2975 2.00000
341 -1.1867 2.00000
342 -0.8735 2.00254
343 -0.6996 2.04521
344 -0.6303 2.07047
345 -0.5348 1.97260
346 -0.5147 1.90918
347 0.5102 -0.00000
348 0.6138 -0.00000
349 0.8109 -0.00000
350 0.8698 -0.00000
351 1.0477 -0.00000
352 1.1735 -0.00000
353 1.6283 -0.00000
354 1.6461 -0.00000
355 1.7957 -0.00000
356 1.8188 -0.00000
357 1.8695 -0.00000
358 1.9371 -0.00000
359 1.9541 -0.00000
360 2.1387 -0.00000
361 2.2016 -0.00000
362 2.7053 -0.00000
363 2.9410 -0.00000
364 3.0379 -0.00000
365 3.0499 -0.00000
366 3.1029 -0.00000
367 3.1923 -0.00000
368 3.2167 -0.00000
369 3.2479 -0.00000
370 3.3296 -0.00000
371 3.3438 -0.00000
372 3.3816 -0.00000
373 3.4085 -0.00000
374 3.5007 -0.00000
375 3.5722 -0.00000
376 3.5751 -0.00000
377 3.6157 -0.00000
378 3.6338 -0.00000
379 3.7148 -0.00000
380 3.8013 -0.00000
381 3.8391 -0.00000
382 4.0149 -0.00000
383 4.0990 -0.00000
384 4.2010 -0.00000
385 4.4276 -0.00000
386 4.5923 -0.00000
387 4.6248 -0.00000
388 4.6565 -0.00000
389 4.6796 -0.00000
390 4.6963 -0.00000
391 4.7507 -0.00000
392 4.7828 -0.00000
393 4.8257 -0.00000
394 4.8493 -0.00000
395 4.8961 -0.00000
396 4.9653 0.00000
397 4.9840 0.00000
398 5.0135 0.00000
399 5.0339 0.00000
400 5.0573 0.00000
401 5.0736 0.00000
402 5.1226 0.00000
403 5.1323 0.00000
404 5.1639 0.00000
405 5.2470 0.00000
406 5.2754 0.00000
407 5.4037 0.00000
408 5.4505 0.00000
409 5.4986 0.00000
410 5.5620 0.00000
411 5.6363 0.00000
412 5.6998 0.00000
413 5.7391 0.00000
414 5.8311 0.00000
415 5.9060 0.00000
416 5.9767 0.00000
417 6.0186 0.00000
418 6.1139 0.00000
419 6.1832 0.00000
420 6.2064 0.00000
421 6.2507 0.00000
422 6.3076 0.00000
423 6.3563 0.00000
424 6.3919 0.00000
425 6.4020 0.00000
426 6.4610 0.00000
427 6.5467 0.00000
428 6.5949 0.00000
429 6.6281 0.00000
430 6.7049 0.00000
431 6.7298 0.00000
432 6.7468 0.00000
433 6.7621 0.00000
434 6.8112 0.00000
435 6.8220 0.00000
436 6.8798 0.00000
437 6.9154 0.00000
438 6.9449 0.00000
439 6.9677 0.00000
440 7.0254 0.00000
441 7.0334 0.00000
442 7.0626 0.00000
443 7.1072 0.00000
444 7.1644 0.00000
445 7.1740 0.00000
446 7.2057 0.00000
447 7.2267 0.00000
448 7.2569 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.120 -4.355 -0.455 -0.029 -0.312 -0.106 -0.003 -0.070
-4.355 2.231 0.287 0.051 0.240 0.067 0.003 0.045
-0.455 0.287 1.888 -0.198 0.247 0.204 -0.039 0.035
-0.029 0.051 -0.198 1.397 0.208 -0.039 0.118 0.027
-0.312 0.240 0.247 0.208 1.526 0.035 0.027 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3807.52478 71.95590 -2990.85717 -206.24440 2282.60608 1124.49850
Hartree 6002.27314 9645.76880 6506.08679 -324.94608 1160.88380 211.12795
E(xc) -2772.56956 -2774.46315 -2772.19920 0.97620 5.88507 4.89593
Local -10829.49868-18445.13844-12207.78500 557.59128 -3370.64669 -1255.84611
n-local -1259.99438 -1258.76885 -1257.95801 -8.07984 0.02583 -5.22351
augment 137.05461 139.36642 140.81428 -0.36296 2.28302 0.24268
Kinetic 11610.42081 11705.03249 11662.35376 -17.46736 -83.29366 -75.28712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5397399 -15.9477443 -19.2454824 1.4668247 -2.2565546 4.4083326
in kB -12.8073061 -10.4529356 -12.6144353 0.9614290 -1.4790568 2.8894379
external PRESSURE = -11.9582257 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.490E+02 -.137E+02 -.765E+02 0.525E+02 0.148E+02 0.787E+02 -.354E+01 -.114E+01 -.227E+01 -.121E-02 -.175E-02 0.119E-02
-.557E+02 0.705E+02 -.959E+02 0.563E+02 -.711E+02 0.964E+02 -.527E+00 0.645E+00 -.584E+00 -.193E-02 -.811E-03 0.689E-03
-.514E+02 -.250E+02 -.192E+02 0.520E+02 0.260E+02 0.190E+02 -.593E+00 -.106E+01 0.215E+00 -.161E-02 0.603E-03 0.683E-03
-.288E+02 -.297E+01 -.389E+01 0.323E+02 0.379E+01 0.654E+01 -.354E+01 -.852E+00 -.263E+01 -.387E-03 -.868E-03 0.242E-02
-.542E+02 -.756E+02 -.502E+01 0.544E+02 0.790E+02 0.335E+01 -.160E+00 -.339E+01 0.167E+01 -.162E-02 0.106E-02 0.669E-03
-.595E+02 -.746E+01 0.209E+01 0.590E+02 0.793E+01 -.322E+01 0.536E+00 -.462E+00 0.115E+01 -.168E-02 0.154E-02 -.275E-04
-.398E+02 0.109E+03 -.434E+02 0.394E+02 -.110E+03 0.431E+02 0.447E+00 0.109E+01 0.262E+00 -.223E-02 -.610E-03 0.340E-03
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.125E+03 0.257E+00 0.294E+01 -.117E+01 -.193E-02 -.685E-03 0.321E-03
-.948E+01 0.695E+02 0.272E+02 0.698E+01 -.703E+02 -.307E+02 0.250E+01 0.810E+00 0.347E+01 -.205E-02 -.148E-02 0.247E-03
-.445E+02 0.232E+02 0.220E+02 0.416E+02 -.252E+02 -.248E+02 0.289E+01 0.195E+01 0.288E+01 -.103E-02 0.359E-02 -.111E-02
-.328E+02 0.229E+02 0.859E+01 0.342E+02 -.203E+02 -.305E+01 -.130E+01 -.252E+01 -.554E+01 -.605E-03 0.154E-02 0.854E-04
-.973E+02 -.433E+02 0.117E+03 0.988E+02 0.439E+02 -.118E+03 -.152E+01 -.674E+00 0.128E+01 -.337E-03 0.116E-02 -.457E-03
-.612E+02 -.899E+02 0.921E+02 0.631E+02 0.913E+02 -.927E+02 -.196E+01 -.145E+01 0.610E+00 -.276E-04 0.657E-03 -.168E-02
0.359E+02 -.383E+01 0.101E+03 -.360E+02 0.580E+00 -.108E+03 0.111E+00 0.326E+01 0.673E+01 -.411E-03 -.170E-03 -.320E-02
0.147E+03 0.601E+02 -.532E+01 -.148E+03 -.607E+02 0.637E+01 0.134E+01 0.612E+00 -.105E+01 -.153E-02 -.166E-03 -.119E-02
0.129E+03 0.994E+02 0.466E+01 -.130E+03 -.100E+03 -.464E+01 0.147E+01 0.905E+00 -.150E-01 -.113E-02 0.642E-03 -.716E-03
-.135E+02 -.720E+02 0.717E+02 0.172E+02 0.785E+02 -.700E+02 -.363E+01 -.654E+01 -.172E+01 0.145E-02 0.356E-02 0.126E-03
-.103E+03 0.958E+01 0.630E+02 0.105E+03 -.112E+02 -.632E+02 -.197E+01 0.163E+01 0.279E+00 0.632E-03 0.164E-02 0.199E-03
-.140E+03 -.169E+02 0.231E+02 0.142E+03 0.165E+02 -.234E+02 -.223E+01 0.410E+00 0.324E+00 -.122E-03 0.850E-03 0.411E-03
-.264E+02 -.221E+01 0.363E+02 0.239E+02 -.314E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 0.168E-03 0.398E-03 0.520E-03
0.622E+02 -.837E+02 0.127E+02 -.637E+02 0.845E+02 -.120E+02 0.143E+01 -.829E+00 -.723E+00 0.804E-03 0.407E-03 -.469E-04
0.914E+02 -.599E+02 0.643E+02 -.934E+02 0.600E+02 -.643E+02 0.199E+01 -.537E-01 0.535E-01 0.500E-03 0.174E-02 0.294E-06
-.339E+02 -.164E+02 -.254E+02 0.348E+02 0.199E+02 0.277E+02 -.926E+00 -.354E+01 -.232E+01 0.280E-03 -.119E-02 0.801E-03
-.429E+02 0.288E+02 -.463E+02 0.438E+02 -.288E+02 0.472E+02 -.963E+00 -.396E-01 -.912E+00 0.732E-03 -.430E-03 0.363E-03
0.346E+02 -.469E+02 -.108E+02 -.350E+02 0.480E+02 0.111E+02 0.468E+00 -.110E+01 -.339E+00 0.537E-03 -.326E-03 -.557E-03
-.296E+02 -.307E+02 -.224E+02 0.312E+02 0.336E+02 0.254E+02 -.157E+01 -.297E+01 -.297E+01 0.907E-03 -.717E-03 0.418E-03
0.106E+03 -.646E+02 -.282E+01 -.108E+03 0.664E+02 0.155E+01 0.233E+01 -.179E+01 0.128E+01 0.908E-03 -.941E-04 -.803E-03
0.983E+02 -.196E+02 -.290E+02 -.992E+02 0.196E+02 0.283E+02 0.895E+00 0.165E-01 0.767E+00 0.164E-02 0.755E-03 -.618E-03
0.291E+02 0.523E+02 -.660E+02 -.287E+02 -.535E+02 0.659E+02 -.395E+00 0.126E+01 0.125E+00 0.193E-02 -.295E-04 0.159E-03
-.469E+02 0.829E+02 -.776E+02 0.494E+02 -.851E+02 0.793E+02 -.248E+01 0.216E+01 -.169E+01 0.112E-02 -.528E-03 0.340E-03
0.830E+02 0.255E+02 -.413E+02 -.851E+02 -.284E+02 0.388E+02 0.204E+01 0.298E+01 0.248E+01 0.174E-02 0.885E-03 -.279E-04
0.646E+02 0.181E+02 -.504E+02 -.658E+02 -.218E+02 0.486E+02 0.126E+01 0.373E+01 0.173E+01 0.326E-02 -.282E-03 -.264E-03
0.789E+02 -.555E+02 -.594E+02 -.748E+02 0.610E+02 0.603E+02 -.417E+01 -.549E+01 -.885E+00 0.130E-02 -.275E-03 -.449E-03
0.271E+02 0.600E+02 -.142E+03 -.267E+02 -.613E+02 0.145E+03 -.397E+00 0.133E+01 -.250E+01 0.821E-03 0.457E-03 -.753E-03
-.396E+02 0.551E+02 -.126E+03 0.407E+02 -.555E+02 0.127E+03 -.106E+01 0.472E+00 -.148E+01 0.189E-03 0.754E-03 -.680E-03
0.709E+02 0.125E+02 -.350E+01 -.763E+02 -.172E+02 0.325E+01 0.539E+01 0.470E+01 0.257E+00 0.508E-03 0.154E-03 0.659E-03
0.116E+03 -.859E+02 0.765E+02 -.117E+03 0.885E+02 -.787E+02 0.629E+00 -.259E+01 0.215E+01 0.924E-03 -.309E-03 0.388E-03
0.134E+03 -.801E+02 0.651E+02 -.135E+03 0.811E+02 -.671E+02 0.107E+01 -.962E+00 0.207E+01 0.155E-02 -.465E-03 0.928E-04
-.420E+02 -.755E+01 -.548E+02 0.437E+02 0.978E+01 0.612E+02 -.169E+01 -.224E+01 -.640E+01 -.648E-03 -.557E-03 0.435E-04
-.163E+03 0.370E+01 0.273E+01 0.165E+03 -.434E+01 -.388E+01 -.204E+01 0.645E+00 0.115E+01 -.195E-02 -.449E-03 0.172E-03
-.189E+03 -.175E+02 -.242E+02 0.191E+03 0.171E+02 0.243E+02 -.218E+01 0.376E+00 -.131E+00 -.197E-02 -.195E-03 -.234E-03
-.770E+02 -.291E+02 0.199E+02 0.763E+02 0.281E+02 -.263E+02 0.696E+00 0.101E+01 0.650E+01 -.855E-03 -.315E-03 -.998E-03
0.799E+02 -.501E+02 -.393E+02 -.813E+02 0.506E+02 0.400E+02 0.141E+01 -.505E+00 -.652E+00 0.982E-03 -.366E-03 -.665E-03
0.129E+03 -.899E+01 -.145E+02 -.131E+03 0.923E+01 0.142E+02 0.213E+01 -.237E+00 0.306E+00 0.104E-02 -.375E-03 -.755E-03
-.294E+02 -.884E+01 -.351E+02 0.291E+02 0.109E+02 0.390E+02 0.262E+00 -.201E+01 -.388E+01 -.793E-03 0.596E-03 -.776E-03
0.488E+02 0.291E+02 0.858E+01 -.496E+02 -.294E+02 -.760E+01 0.833E+00 0.285E+00 -.999E+00 -.712E-03 0.814E-03 -.598E-03
-.510E+02 -.619E+02 0.585E+02 0.516E+02 0.629E+02 -.581E+02 -.624E+00 -.999E+00 -.459E+00 -.117E-02 0.653E-03 -.138E-03
-.396E+02 -.486E+02 0.126E+02 0.388E+02 0.493E+02 -.853E+01 0.768E+00 -.708E+00 -.408E+01 -.838E-03 0.514E-03 -.341E-03
-.102E+03 -.790E+02 0.989E+02 0.104E+03 0.809E+02 -.990E+02 -.244E+01 -.185E+01 0.126E+00 -.125E-02 0.327E-03 -.486E-03
-.197E+02 -.180E+02 0.918E+02 0.205E+02 0.179E+02 -.924E+02 -.785E+00 0.782E-01 0.620E+00 -.854E-03 0.720E-04 -.705E-03
0.114E+03 0.444E+02 0.796E+02 -.115E+03 -.451E+02 -.800E+02 0.909E+00 0.676E+00 0.304E+00 -.410E-03 0.320E-03 -.161E-03
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.852E+02 -.263E+02 0.257E+01 0.226E+01 -.268E+00 -.626E-04 0.717E-03 -.343E-03
0.737E+02 0.296E+02 0.625E+02 -.725E+02 -.307E+02 -.660E+02 -.121E+01 0.116E+01 0.359E+01 -.392E-03 0.106E-03 0.378E-03
-.184E+02 -.439E+02 0.124E+02 0.174E+02 0.473E+02 -.169E+02 0.989E+00 -.342E+01 0.450E+01 -.159E-02 0.273E-03 -.438E-03
0.376E+02 -.155E+02 -.692E+02 -.393E+02 0.173E+02 0.749E+02 0.171E+01 -.175E+01 -.571E+01 -.836E-03 -.587E-03 0.115E-02
0.160E+03 0.219E+02 0.441E+01 -.163E+03 -.226E+02 -.593E+01 0.244E+01 0.743E+00 0.153E+01 0.637E-03 -.267E-03 0.786E-03
0.156E+03 0.154E+02 -.283E+02 -.158E+03 -.160E+02 0.281E+02 0.152E+01 0.609E+00 0.239E+00 0.739E-03 -.367E-03 -.629E-03
-.154E+02 -.385E+02 -.260E+02 0.171E+02 0.367E+02 0.188E+02 -.175E+01 0.180E+01 0.727E+01 -.498E-04 -.989E-03 -.269E-02
-.151E+03 -.865E+02 -.125E+03 0.153E+03 0.872E+02 0.126E+03 -.171E+01 -.712E+00 -.873E+00 -.530E-03 -.834E-03 -.377E-03
-.144E+03 -.390E+02 -.994E+02 0.146E+03 0.387E+02 0.997E+02 -.227E+01 0.275E+00 -.341E+00 -.111E-02 -.937E-03 0.168E-03
0.247E+01 -.263E+02 -.156E+02 -.847E+01 0.298E+02 0.180E+02 0.599E+01 -.347E+01 -.244E+01 -.144E-02 0.752E-03 -.371E-05
0.373E+02 -.376E+02 0.104E+03 -.378E+02 0.382E+02 -.106E+03 0.474E+00 -.537E+00 0.262E+01 -.150E-04 -.140E-03 -.302E-03
0.970E+02 -.627E+02 0.127E+03 -.979E+02 0.636E+02 -.128E+03 0.891E+00 -.929E+00 0.110E+01 0.512E-03 -.637E-03 -.324E-03
0.309E+02 0.401E+02 0.480E+02 -.272E+02 -.440E+02 -.510E+02 -.364E+01 0.387E+01 0.305E+01 0.800E-04 -.597E-03 -.468E-03
-.170E+02 0.500E+02 -.114E+03 0.169E+02 -.498E+02 0.115E+03 0.361E-01 -.200E+00 -.928E+00 0.499E-03 -.192E-03 -.322E-04
-.759E+02 0.533E+02 -.943E+02 0.768E+02 -.541E+02 0.954E+02 -.985E+00 0.787E+00 -.113E+01 0.215E-03 0.109E-03 0.497E-03
0.551E+02 -.154E+01 0.407E+02 -.568E+02 0.423E+01 -.379E+02 0.166E+01 -.271E+01 -.282E+01 -.440E-04 -.148E-02 -.114E-02
0.824E+02 0.511E+02 0.434E+02 -.835E+02 -.516E+02 -.430E+02 0.111E+01 0.552E+00 -.420E+00 -.372E-03 -.296E-03 0.195E-03
-.304E+02 -.225E+02 0.200E+02 0.305E+02 0.235E+02 -.193E+02 -.166E+00 -.956E+00 -.674E+00 -.552E-03 -.569E-03 0.711E-03
0.388E+02 -.958E+01 0.208E+02 -.412E+02 0.114E+02 -.178E+02 0.243E+01 -.175E+01 -.307E+01 -.669E-03 -.215E-02 -.198E-04
-.117E+03 -.443E+02 -.409E+01 0.119E+03 0.464E+02 0.400E+01 -.266E+01 -.212E+01 0.683E-01 0.396E-03 -.313E-03 0.666E-03
-.792E+02 0.188E+02 -.182E+02 0.803E+02 -.185E+02 0.179E+02 -.108E+01 -.260E+00 0.360E+00 0.440E-03 -.992E-03 -.144E-03
0.581E+02 0.920E+02 0.535E+00 -.587E+02 -.928E+02 -.128E+01 0.572E+00 0.758E+00 0.732E+00 0.428E-03 -.823E-03 -.446E-03
0.139E+03 0.961E+02 0.387E+02 -.141E+03 -.979E+02 -.389E+02 0.240E+01 0.176E+01 0.196E+00 0.224E-03 -.380E-03 -.168E-03
-.679E+01 0.751E+02 0.296E+01 0.923E+01 -.774E+02 -.565E+01 -.245E+01 0.225E+01 0.269E+01 -.446E-03 -.540E-03 -.161E-03
-.523E+02 0.446E+02 -.424E+02 0.535E+02 -.474E+02 0.395E+02 -.119E+01 0.289E+01 0.294E+01 0.631E-03 -.426E-03 -.646E-04
-.185E+02 0.110E+01 -.745E+02 0.155E+02 0.423E+01 0.766E+02 0.299E+01 -.533E+01 -.212E+01 -.126E-02 0.766E-03 0.689E-03
0.771E+02 0.652E+02 0.536E+02 -.789E+02 -.669E+02 -.551E+02 0.179E+01 0.163E+01 0.149E+01 -.134E-02 0.113E-02 0.664E-03
0.718E+02 0.622E+02 0.146E+02 -.739E+02 -.631E+02 -.149E+02 0.209E+01 0.813E+00 0.334E+00 -.952E-03 -.154E-03 0.266E-03
-.748E+02 0.337E+02 -.642E+02 0.781E+02 -.403E+02 0.629E+02 -.327E+01 0.659E+01 0.136E+01 -.931E-03 -.691E-03 0.249E-03
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.170E+01 -.119E+01 -.876E+00 -.710E-03 0.516E-03 0.568E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.148E+03 -.255E+01 -.103E+00 -.147E+01 -.378E-03 0.410E-03 0.608E-03
-.473E+02 -.546E+02 0.330E+02 0.443E+02 0.544E+02 -.369E+02 0.299E+01 0.149E+00 0.390E+01 -.473E-04 -.120E-02 0.314E-03
0.490E+00 -.715E+02 -.465E+02 0.163E+00 0.727E+02 0.485E+02 -.662E+00 -.123E+01 -.202E+01 -.736E-03 -.255E-03 0.225E-04
0.118E+03 0.966E+00 0.125E+02 -.120E+03 -.204E+01 -.117E+02 0.202E+01 0.108E+01 -.777E+00 -.770E-03 -.710E-03 -.294E-03
-.216E+02 0.828E+01 0.831E+02 0.253E+02 -.118E+02 -.795E+02 -.369E+01 0.348E+01 -.363E+01 -.672E-03 -.861E-03 -.128E-02
-.837E+02 -.708E+02 0.156E+03 0.853E+02 0.714E+02 -.158E+03 -.159E+01 -.603E+00 0.142E+01 -.740E-03 -.146E-02 -.123E-02
-.134E+03 -.560E+02 0.684E+02 0.138E+03 0.559E+02 -.686E+02 -.319E+01 0.159E+00 0.136E+00 -.317E-03 -.146E-02 -.629E-03
0.409E+02 -.239E+02 0.556E+02 -.415E+02 0.283E+02 -.581E+02 0.555E+00 -.439E+01 0.248E+01 0.394E-03 -.278E-03 -.178E-02
0.956E+01 -.263E+02 -.195E+02 -.103E+02 0.278E+02 0.195E+02 0.696E+00 -.150E+01 0.413E-01 0.126E-03 -.842E-03 -.273E-03
-.758E+02 0.739E+01 0.111E+03 0.759E+02 -.651E+01 -.112E+03 -.679E-01 -.891E+00 0.138E+01 -.101E-02 -.191E-03 -.290E-04
-.153E+02 -.257E+02 0.966E+02 0.130E+02 0.297E+02 -.982E+02 0.231E+01 -.402E+01 0.158E+01 -.143E-03 -.192E-02 -.117E-02
-.132E+03 0.542E+02 0.167E+03 0.132E+03 -.548E+02 -.169E+03 -.870E+00 0.605E+00 0.296E+01 -.538E-03 -.129E-03 0.324E-03
-.105E+03 0.534E+02 0.799E+02 0.106E+03 -.542E+02 -.806E+02 -.520E+00 0.718E+00 0.722E+00 0.464E-03 -.148E-03 0.504E-04
-.453E+02 -.286E+01 -.803E+02 0.456E+02 0.255E+01 0.811E+02 -.226E+00 0.322E+00 -.837E+00 0.107E-02 -.451E-03 0.920E-04
0.234E+02 -.375E+02 -.136E+03 -.250E+02 0.383E+02 0.138E+03 0.160E+01 -.885E+00 -.267E+01 0.524E-03 0.223E-03 -.330E-03
-.179E+02 0.207E+02 -.456E+02 0.202E+02 -.244E+02 0.467E+02 -.228E+01 0.361E+01 -.112E+01 0.352E-03 0.737E-03 0.228E-02
-.284E+02 0.709E+02 0.371E+02 0.309E+02 -.740E+02 -.348E+02 -.254E+01 0.304E+01 -.233E+01 0.173E-02 -.707E-03 0.460E-03
0.407E+02 -.335E+02 0.624E+02 -.438E+02 0.384E+02 -.647E+02 0.316E+01 -.492E+01 0.235E+01 0.424E-03 0.188E-02 -.138E-03
0.659E+02 0.831E+02 0.157E+03 -.665E+02 -.848E+02 -.158E+03 0.607E+00 0.165E+01 0.113E+01 0.921E-03 0.434E-03 -.324E-03
0.836E+02 0.476E+02 0.161E+03 -.846E+02 -.485E+02 -.162E+03 0.995E+00 0.849E+00 0.173E+01 0.894E-03 0.279E-03 -.252E-03
0.184E+02 0.139E+02 0.299E+02 -.141E+02 -.194E+02 -.286E+02 -.432E+01 0.551E+01 -.134E+01 0.159E-02 0.142E-03 0.308E-03
-.874E+01 -.111E+03 -.662E+02 0.905E+01 0.112E+03 0.675E+02 -.301E+00 -.192E+01 -.128E+01 0.140E-02 -.647E-04 -.166E-03
-.448E+02 -.962E+02 -.714E+02 0.458E+02 0.969E+02 0.728E+02 -.913E+00 -.702E+00 -.136E+01 0.742E-03 0.782E-03 -.365E-03
0.634E+02 -.431E+01 0.321E+02 -.674E+02 0.622E+01 -.386E+02 0.406E+01 -.191E+01 0.649E+01 -.165E-03 0.102E-02 -.273E-03
0.112E+03 -.488E+02 -.874E+02 -.114E+03 0.498E+02 0.893E+02 0.187E+01 -.100E+01 -.190E+01 -.692E-03 0.852E-03 -.327E-03
0.108E+03 -.740E+02 -.426E+02 -.109E+03 0.747E+02 0.423E+02 0.969E+00 -.688E+00 0.326E+00 -.324E-03 -.115E-04 0.534E-03
0.451E+02 -.430E+02 0.295E+02 -.464E+02 0.439E+02 -.313E+02 0.130E+01 -.847E+00 0.179E+01 -.326E-03 -.123E-03 0.762E-03
-.271E+02 0.451E+02 0.582E+02 0.268E+02 -.449E+02 -.593E+02 0.320E+00 -.213E+00 0.111E+01 0.306E-03 -.860E-04 -.957E-04
-.610E+02 0.710E+02 0.534E+02 0.621E+02 -.714E+02 -.547E+02 -.106E+01 0.451E+00 0.124E+01 0.591E-03 0.284E-03 -.567E-03
0.108E+03 0.549E+01 0.640E+02 -.113E+03 -.533E+01 -.655E+02 0.491E+01 -.160E+00 0.145E+01 -.533E-03 -.713E-03 0.178E-02
-.129E+03 0.351E+02 -.859E+01 0.138E+03 -.362E+02 0.753E+01 -.824E+01 0.113E+01 0.105E+01 -.176E-02 0.132E-02 -.725E-03
-.408E+02 0.391E+02 0.500E+02 0.425E+02 -.407E+02 -.530E+02 -.174E+01 0.162E+01 0.303E+01 -.275E-03 -.372E-03 0.278E-03
0.824E+02 -.721E+02 -.120E+03 -.835E+02 0.746E+02 0.125E+03 0.107E+01 -.247E+01 -.467E+01 0.247E-02 0.425E-03 -.773E-03
-.969E+02 -.141E+02 0.730E+02 0.100E+03 0.130E+02 -.754E+02 -.355E+01 0.107E+01 0.235E+01 -.155E-02 -.483E-04 -.156E-02
0.698E+02 0.253E+01 -.747E+02 -.681E+02 -.402E+01 0.767E+02 -.167E+01 0.149E+01 -.202E+01 -.151E-02 -.502E-03 0.125E-02
0.308E+02 0.627E+02 0.117E+03 -.326E+02 -.645E+02 -.121E+03 0.173E+01 0.177E+01 0.352E+01 0.486E-03 -.260E-02 -.154E-02
-.360E+00 0.214E+02 -.135E+03 0.769E+00 -.219E+02 0.141E+03 -.423E+00 0.487E+00 -.540E+01 -.926E-03 0.440E-03 0.653E-03
0.114E+02 0.896E+02 0.835E+02 -.144E+02 -.966E+02 -.858E+02 0.305E+01 0.693E+01 0.238E+01 -.200E-02 -.800E-03 -.449E-03
0.655E+02 -.279E+02 0.682E+02 -.666E+02 0.285E+02 -.699E+02 0.108E+01 -.617E+00 0.174E+01 0.141E-02 0.387E-03 -.187E-03
0.134E+03 0.845E+01 0.206E+02 -.158E+03 -.234E+02 0.941E+01 0.247E+02 0.150E+02 -.300E+02 -.961E-03 0.186E-02 -.807E-03
0.628E+02 0.173E+03 -.167E+03 -.823E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.289E-03 0.129E-02 -.212E-03
0.723E+02 -.186E+03 0.237E+03 -.827E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.350E+02 -.145E-02 -.135E-03 0.210E-02
-.269E+02 0.284E+03 -.140E+03 0.359E+02 -.328E+03 0.175E+03 -.903E+01 0.433E+02 -.346E+02 -.317E-02 -.177E-02 0.766E-03
-.170E+03 -.276E+03 0.220E+02 0.184E+03 0.329E+03 -.295E+02 -.140E+02 -.534E+02 0.749E+01 -.172E-02 0.116E-02 -.203E-03
-.640E+02 -.228E+02 0.104E+03 0.841E+02 0.351E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.749E-03 0.977E-04 0.155E-02
-.103E+03 0.248E+03 -.119E+03 0.130E+03 -.295E+03 0.135E+03 -.275E+02 0.473E+02 -.162E+02 -.454E-03 -.844E-03 0.233E-02
0.158E+03 -.626E+02 0.177E+03 -.196E+03 0.792E+02 -.213E+03 0.381E+02 -.166E+02 0.363E+02 0.608E-03 -.608E-03 0.428E-03
-.117E+03 0.814E+02 -.250E+03 0.158E+03 -.990E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.150E-02 0.597E-03 -.103E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.913E+02 0.329E+02 -.441E+02 0.919E+01 0.442E-02 -.428E-03 -.139E-02
-.156E+03 -.259E+02 -.142E+03 0.187E+03 0.180E+02 0.170E+03 -.311E+02 0.785E+01 -.278E+02 0.116E-03 -.295E-03 -.853E-03
-.242E+02 0.216E+03 0.101E+02 -.243E+01 -.262E+03 -.200E+02 0.266E+02 0.462E+02 0.985E+01 0.234E-03 0.163E-02 -.142E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.389E+02 -.345E+02 0.227E+02 -.499E-03 0.365E-03 -.469E-03
0.345E+03 0.132E+03 0.797E+01 -.395E+03 -.152E+03 0.172E+01 0.502E+02 0.199E+02 -.968E+01 0.426E-04 0.957E-03 0.951E-03
-.252E+03 -.100E+03 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.406E+01 -.409E+02 -.665E-03 -.256E-02 0.124E-02
-.213E+03 -.564E+02 -.193E+03 0.234E+03 0.826E+02 0.218E+03 -.211E+02 -.262E+02 -.249E+02 -.961E-03 0.480E-03 0.686E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.115E-02 -.150E-02 -.180E-02
-.111E+03 -.664E+02 0.196E+03 0.155E+03 0.917E+02 -.216E+03 -.439E+02 -.254E+02 0.199E+02 0.358E-02 -.446E-03 -.951E-03
0.218E+03 0.159E+03 0.156E+02 -.269E+03 -.178E+03 -.628E+01 0.506E+02 0.186E+02 -.931E+01 -.115E-02 0.244E-03 0.374E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 0.207E-02 0.159E-02 0.432E-03
0.113E+03 -.982E+02 -.967E+02 -.121E+03 0.126E+03 0.130E+03 0.836E+01 -.277E+02 -.331E+02 0.124E-02 0.304E-03 0.343E-03
0.218E+03 0.527E+02 -.136E+03 -.243E+03 -.632E+02 0.181E+03 0.254E+02 0.105E+02 -.456E+02 0.153E-02 0.479E-03 -.219E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.371E+02 -.791E-03 -.351E-02 -.179E-02
0.882E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.269E+02 -.411E+02 0.102E-02 0.119E-02 0.151E-02
-.105E+02 0.831E+02 0.275E+03 0.173E+02 -.826E+02 -.331E+03 -.682E+01 -.449E+00 0.559E+02 0.226E-02 0.568E-03 0.306E-03
-.104E+02 -.422E+02 0.213E+01 0.106E+02 0.478E+02 -.440E+01 -.210E+00 -.555E+01 0.227E+01 -.395E-03 0.165E-03 0.273E-03
-.433E+01 0.563E+02 -.475E+02 0.381E+01 -.617E+02 0.499E+02 0.511E+00 0.535E+01 -.245E+01 -.340E-03 -.401E-04 -.109E-03
-.423E+02 -.141E+02 0.545E+02 0.457E+02 0.156E+02 -.591E+02 -.340E+01 -.147E+01 0.456E+01 0.492E-04 0.279E-03 -.119E-03
-.243E+02 -.426E+02 0.187E+02 0.281E+02 0.470E+02 -.182E+02 -.385E+01 -.440E+01 -.440E+00 0.220E-04 0.158E-03 -.203E-03
0.608E+02 0.205E+02 -.199E+02 -.644E+02 -.217E+02 0.243E+02 0.362E+01 0.114E+01 -.436E+01 -.463E-03 -.255E-03 -.139E-03
0.564E+02 0.469E+02 -.269E+01 -.603E+02 -.512E+02 0.214E+01 0.393E+01 0.427E+01 0.543E+00 -.368E-03 -.180E-03 -.247E-03
-.347E+02 0.257E+02 0.194E+02 0.383E+02 -.300E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 0.377E-03 0.619E-04 -.699E-05
-.640E+02 -.496E+01 -.133E+01 0.698E+02 0.516E+01 0.189E+01 -.585E+01 -.185E+00 -.555E+00 0.126E-03 0.713E-05 -.443E-04
0.289E+02 -.351E+02 -.113E+02 -.322E+02 0.393E+02 0.136E+02 0.337E+01 -.420E+01 -.227E+01 0.327E-05 0.745E-05 -.108E-03
0.440E+02 0.110E+01 0.173E+02 -.498E+02 -.192E+01 -.174E+02 0.579E+01 0.823E+00 0.114E-01 -.315E-03 0.283E-03 -.150E-04
0.399E+02 -.227E+02 0.226E+01 -.440E+02 0.261E+02 -.481E+01 0.416E+01 -.336E+01 0.254E+01 0.175E-03 -.673E-04 -.406E-04
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.427E+01 0.329E+01 -.252E+01 0.210E-03 -.435E-04 0.808E-04
-.242E+01 0.381E+02 -.615E+02 0.254E+01 -.427E+02 0.655E+02 -.127E+00 0.451E+01 -.397E+01 0.199E-03 0.149E-03 -.229E-03
-.431E+02 0.233E+02 -.558E+02 0.472E+02 -.236E+02 0.600E+02 -.407E+01 0.248E+00 -.416E+01 -.126E-03 0.328E-03 -.370E-03
0.323E+02 -.249E+02 0.332E+02 -.326E+02 0.296E+02 -.369E+02 0.273E+00 -.470E+01 0.371E+01 0.976E-04 -.153E-03 0.209E-03
0.404E+02 -.271E+02 0.348E+02 -.447E+02 0.277E+02 -.388E+02 0.436E+01 -.587E+00 0.394E+01 0.405E-03 -.702E-04 0.205E-03
-.561E+02 0.215E+01 0.157E+02 0.604E+02 -.353E+01 -.194E+02 -.434E+01 0.138E+01 0.369E+01 -.456E-03 -.334E-04 0.140E-03
-.711E+02 -.907E+01 -.117E+02 0.767E+02 0.927E+01 0.134E+02 -.561E+01 -.202E+00 -.165E+01 -.421E-03 0.283E-04 -.218E-03
0.452E+02 -.286E+02 -.233E+02 -.495E+02 0.302E+02 0.268E+02 0.432E+01 -.158E+01 -.356E+01 0.217E-03 -.595E-04 -.151E-03
0.751E+02 -.191E+01 0.973E+01 -.807E+02 0.154E+01 -.114E+02 0.559E+01 0.374E+00 0.167E+01 0.388E-03 -.259E-04 -.181E-03
-.519E+02 -.367E+02 0.302E+02 0.566E+02 0.403E+02 -.305E+02 -.469E+01 -.361E+01 0.275E+00 -.355E-03 0.137E-03 -.117E-03
0.483E+02 0.329E+02 -.625E+01 -.530E+02 -.365E+02 0.649E+01 0.467E+01 0.363E+01 -.244E+00 0.229E-04 0.397E-04 -.321E-04
0.654E+02 0.180E+02 0.124E+02 -.696E+02 -.202E+02 -.162E+02 0.417E+01 0.218E+01 0.374E+01 0.287E-03 0.901E-05 0.212E-03
0.653E+02 0.122E+02 -.874E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.230E+00 -.155E+01 0.347E-03 -.236E-05 -.590E-04
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 0.465E-04 -.121E-03 -.145E-04
-.711E+02 -.823E+01 -.314E+02 0.769E+02 0.798E+01 0.301E+02 -.576E+01 0.244E+00 0.133E+01 -.184E-03 -.207E-04 0.142E-03
0.119E+02 -.689E+01 0.421E+02 -.112E+02 0.718E+01 -.479E+02 -.726E+00 -.284E+00 0.589E+01 0.249E-03 -.138E-03 0.795E-04
0.484E+02 -.340E+02 0.470E+02 -.523E+02 0.368E+02 -.504E+02 0.385E+01 -.283E+01 0.331E+01 0.314E-03 -.313E-03 -.311E-04
-.184E+01 0.146E+02 -.592E+02 0.140E+01 -.144E+02 0.649E+02 0.445E+00 -.224E+00 -.569E+01 0.194E-03 -.859E-04 -.380E-04
-.374E+02 0.287E+02 -.382E+02 0.414E+02 -.313E+02 0.413E+02 -.399E+01 0.267E+01 -.319E+01 0.119E-03 -.156E-04 0.224E-03
-.402E+02 -.250E+02 -.961E+01 0.450E+02 0.286E+02 0.970E+01 -.473E+01 -.359E+01 -.944E-01 0.380E-03 0.101E-03 0.180E-03
0.556E+02 0.317E+02 0.182E+02 -.605E+02 -.351E+02 -.184E+02 0.486E+01 0.336E+01 0.101E+00 0.540E-04 -.152E-03 -.625E-04
0.414E+02 0.309E+02 0.387E+02 -.446E+02 -.354E+02 -.411E+02 0.323E+01 0.444E+01 0.244E+01 -.242E-03 0.361E-03 0.226E-03
0.479E+02 0.295E+02 0.112E+02 -.538E+02 -.295E+02 -.120E+02 0.589E+01 0.358E-01 0.821E+00 -.177E-03 0.750E-04 0.182E-03
-.457E+02 -.329E+02 -.478E+02 0.485E+02 0.371E+02 0.506E+02 -.282E+01 -.425E+01 -.280E+01 -.597E-04 0.309E-03 0.218E-03
-.680E+02 -.670E+01 -.524E+02 0.738E+02 0.602E+01 0.539E+02 -.576E+01 0.682E+00 -.154E+01 0.191E-03 0.289E-03 0.301E-03
0.618E+01 -.262E+02 -.577E+02 -.787E+01 0.278E+02 0.629E+02 0.170E+01 -.164E+01 -.519E+01 -.336E-03 0.798E-05 0.181E-03
0.732E+02 0.114E+02 -.243E+00 -.789E+02 -.122E+02 0.138E+01 0.572E+01 0.797E+00 -.114E+01 -.193E-03 -.718E-04 -.958E-04
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.704E+02 -.151E+01 -.249E+01 0.515E+01 -.196E-03 -.335E-03 -.195E-03
-.410E+02 -.187E+02 0.139E+02 0.468E+02 0.198E+02 -.149E+02 -.577E+01 -.112E+01 0.987E+00 -.805E-04 -.238E-03 -.239E-04
-.404E+02 0.217E+02 0.635E+02 0.427E+02 -.231E+02 -.688E+02 -.230E+01 0.135E+01 0.526E+01 -.112E-03 -.212E-04 -.228E-04
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.783E-04 0.114E-03 0.909E-04
0.229E+02 0.498E+02 0.551E+02 -.230E+02 -.548E+02 -.581E+02 0.583E-01 0.503E+01 0.300E+01 0.273E-03 -.126E-04 -.204E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.659E+02 0.354E+01 0.618E+00 0.462E+01 0.149E-03 -.428E-04 -.201E-03
-.520E-01 -.462E+02 -.372E+02 -.554E-01 0.512E+02 0.402E+02 0.109E+00 -.506E+01 -.295E+01 0.219E-03 -.909E-04 -.161E-03
-.276E+02 -.338E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.335E+01 -.463E+00 -.477E+01 0.140E-03 -.110E-05 -.191E-03
0.378E+02 -.162E+02 -.446E+02 -.398E+02 0.176E+02 0.500E+02 0.208E+01 -.137E+01 -.534E+01 -.576E-04 0.127E-04 -.507E-04
0.438E+02 -.295E+02 -.179E+02 -.486E+02 0.326E+02 0.183E+02 0.483E+01 -.310E+01 -.421E+00 0.644E-04 -.260E-03 0.813E-04
-.142E+02 0.262E+02 0.247E+02 0.164E+02 -.277E+02 -.297E+02 -.220E+01 0.152E+01 0.507E+01 0.244E-03 -.730E-05 0.757E-04
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.468E+00 0.353E-03 -.815E-05 -.426E-04
0.559E+02 0.242E+01 0.320E+02 -.615E+02 -.427E+01 -.363E+02 0.557E+01 0.185E+01 0.433E+01 -.275E-03 0.278E-04 0.160E-03
0.932E+01 -.178E+02 0.174E+02 -.122E+02 0.196E+02 -.223E+02 0.292E+01 -.181E+01 0.486E+01 -.579E-04 -.521E-04 0.928E-04
-----------------------------------------------------------------------------------------------
0.831E+01 0.483E+01 0.608E+02 -.522E-12 0.121E-11 0.774E-12 -.834E+01 -.486E+01 -.608E+02 -.997E-02 -.330E-02 -.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60805 6.01744 11.88935 0.005748 0.022257 -0.008673
0.30055 6.71907 12.49030 -0.011209 -0.003581 -0.009604
0.38489 7.99419 11.91230 0.004893 -0.010726 0.007277
12.77714 8.10813 10.87971 0.005737 -0.023518 0.020778
1.30635 8.93861 12.34899 0.004650 -0.003964 0.005483
2.11909 8.52376 13.39728 0.009497 0.008031 0.011991
2.04662 7.20719 0.48866 -0.004468 0.009186 -0.010743
1.14118 6.25286 0.03982 0.011617 0.009502 0.009991
2.89574 7.17979 1.70742 -0.002125 0.014673 -0.002236
3.01233 9.32312 0.76704 0.001249 -0.027529 0.015857
3.65486 9.07904 3.13615 0.008636 0.008009 -0.007025
4.59166 10.10110 3.27477 -0.003504 -0.000153 0.010331
4.67933 10.81688 4.46994 -0.012880 -0.002419 0.016629
3.82287 10.49104 5.51993 0.006739 0.004911 -0.008297
2.89255 9.45128 5.38970 0.005441 0.015056 0.005333
2.80886 8.74600 4.20301 0.001246 0.006328 0.003687
4.46898 12.29701 7.04172 -0.006168 -0.019185 -0.005448
5.85746 12.39900 7.07815 -0.006455 0.003877 0.001402
6.43716 0.05508 7.62670 0.005475 -0.004965 -0.001267
5.62703 1.06152 8.15558 0.000782 0.002402 -0.001356
4.23455 0.96572 8.07631 -0.004002 -0.002461 0.002129
3.66193 13.31688 7.53385 -0.007839 -0.002346 -0.001330
7.18133 2.08618 9.85451 -0.001320 0.002004 0.001797
7.30126 3.45679 10.42387 -0.001191 -0.003377 0.003952
6.34110 4.27029 9.81443 0.002961 0.002483 0.002925
5.65388 3.47262 8.77658 0.013016 -0.020822 0.008337
6.13568 5.60063 10.16795 0.012548 0.001756 0.008291
7.01010 6.08362 11.13360 0.006318 0.015777 0.007489
7.99030 5.27765 11.71851 -0.003039 0.010342 0.002401
8.16031 3.93329 11.40811 -0.002124 0.005559 0.000396
8.84353 6.13115 12.57323 -0.003673 -0.002049 -0.010356
7.20204 7.47691 11.62043 0.007620 -0.017170 -0.008324
9.26295 8.59027 12.57053 -0.007601 -0.001026 -0.005677
10.26328 8.49817 0.07664 0.005563 0.006674 0.001295
11.25297 9.47147 0.11199 0.001544 0.009936 -0.008437
11.22542 10.56189 12.67628 -0.006007 -0.008455 0.005320
10.19236 10.66470 11.74436 0.014681 0.006895 -0.001751
9.21290 9.67856 11.68450 0.019049 -0.002523 0.009575
12.58128 11.97115 0.45975 0.000743 -0.009059 -0.000731
0.45038 12.10414 0.83543 -0.013145 0.000940 0.000424
0.76859 12.50577 2.13894 0.002715 -0.005894 -0.004865
13.20920 12.80774 3.03143 0.002988 -0.001518 -0.002177
11.87557 12.78185 2.60038 0.001918 -0.004848 -0.004501
11.55652 12.34951 1.32930 0.003273 0.003556 -0.000526
12.55512 12.33538 5.32804 0.004577 0.006684 0.005695
12.60905 13.05444 6.60670 0.001391 -0.007473 -0.014924
0.19308 0.50287 6.50507 -0.010408 -0.010705 0.016915
0.67630 0.54888 5.08023 0.005324 -0.001311 0.001484
0.61485 1.19304 7.63921 0.001576 -0.002973 0.001199
13.31855 0.98915 8.79095 -0.000916 0.011817 0.012655
12.15270 0.22837 8.76747 0.006987 -0.014880 -0.013420
11.78654 12.91520 7.71290 -0.005325 0.001734 0.008508
11.45664 0.33636 10.06187 0.011928 0.003283 -0.010273
0.05074 1.51326 10.20792 -0.004516 -0.026076 -0.010386
11.92151 1.50050 12.22170 0.004786 -0.003928 -0.008963
10.57148 1.51546 12.61973 -0.000332 0.003159 0.008432
10.20658 1.93178 0.41741 -0.006778 -0.004259 -0.008566
11.17741 2.39923 1.30467 -0.008791 0.002342 0.004395
12.52284 2.36265 0.93052 0.003454 -0.001192 -0.000501
12.89534 1.92204 13.14631 0.002917 0.002141 0.010976
9.78307 3.39581 3.06784 -0.010854 0.005189 0.002656
8.83058 4.03943 2.27013 -0.005920 0.002737 0.007664
7.76717 4.72402 2.86652 0.005911 -0.007218 0.000051
7.64239 4.76871 4.25377 -0.002305 -0.005269 -0.008458
8.58950 4.10671 5.04852 0.000756 0.001373 -0.011541
9.64794 3.42108 4.46461 -0.003706 0.003411 0.001556
5.40647 5.39600 5.42269 -0.005173 -0.020586 -0.010771
5.13256 6.53618 6.37223 0.004145 -0.004787 -0.013137
6.24359 7.38796 6.36382 -0.001490 0.000893 -0.002984
7.18667 6.89864 5.33538 0.033407 0.027740 -0.010345
6.39142 8.46856 7.23060 0.008465 -0.010211 -0.014601
5.32169 8.67835 8.08835 -0.005121 -0.006070 0.002756
4.16626 7.89528 8.04803 0.002570 -0.008132 -0.009894
4.03907 6.79182 7.20081 -0.003113 -0.001190 0.001080
3.16582 8.52023 8.95918 -0.014908 -0.006394 0.004289
5.12515 9.77757 9.06305 0.000977 0.008425 0.007779
3.06308 10.80870 10.03565 -0.005739 -0.002566 -0.004716
1.69888 10.96405 9.76571 0.007450 -0.006000 -0.003200
1.03058 12.13195 10.12311 -0.000089 -0.003484 -0.000799
1.73515 13.20957 10.66703 0.001368 0.003049 0.007060
3.06565 13.01221 11.05168 0.001735 -0.011401 0.000849
3.72189 11.81559 10.76275 0.004429 -0.008970 -0.001239
1.49631 3.66544 10.06261 0.017226 0.012589 -0.000957
0.09818 3.08619 10.21735 -0.008912 0.007030 0.010203
12.57067 3.61137 9.23228 -0.008927 0.002841 -0.002682
12.96753 4.32014 8.15026 -0.012523 0.003327 -0.013210
0.90457 4.54660 7.87021 0.013647 0.000082 -0.005358
1.86205 4.20578 8.76257 0.001445 -0.007055 -0.001639
11.08184 5.88275 7.94537 0.013923 0.016086 -0.043077
10.87378 7.00990 7.03205 -0.005883 0.014476 0.002724
11.51534 6.72603 5.81758 0.007016 -0.014484 -0.000361
12.30051 5.47959 6.00019 0.013163 -0.013892 -0.009033
11.39031 7.55357 4.70478 0.002305 0.004136 -0.011624
10.63572 8.70133 4.92397 0.002041 -0.018273 0.004938
10.11616 9.03170 6.17761 -0.006970 0.011722 -0.007216
10.19303 8.19347 7.27687 0.003309 -0.015913 0.011879
9.33845 10.27902 6.05623 -0.014933 0.010719 0.022498
10.10039 9.68538 3.94785 0.002297 -0.009762 0.024783
8.61686 11.71103 4.17563 -0.000123 -0.008803 0.006245
7.82029 11.59715 3.03243 -0.004228 -0.003473 -0.003986
7.02502 12.66836 2.62568 -0.009612 0.000413 -0.014991
7.03106 0.38377 3.34000 -0.012338 0.017550 0.002824
7.87132 0.51032 4.45134 0.006483 0.001128 0.003872
8.66559 12.92008 4.88087 0.003718 0.000737 0.009289
5.58057 1.73851 1.94595 0.004008 0.005572 0.010210
4.39271 2.46692 2.05240 -0.008440 0.005729 -0.003260
3.74920 2.87498 0.88700 -0.001325 0.000821 -0.003073
4.27121 2.58364 13.10205 0.000760 -0.000365 -0.003585
5.45567 1.85213 13.02027 0.000818 -0.002503 0.000845
6.13059 1.42008 0.70242 0.009790 -0.008494 -0.004262
12.06652 6.91074 10.97370 -0.006933 -0.001450 -0.012070
3.39277 8.50001 1.86358 -0.006351 -0.009906 -0.007896
6.18640 2.17188 8.84522 0.005586 0.000075 0.001680
8.40535 7.46849 12.37228 -0.002104 0.003881 0.003351
13.38814 13.02784 4.43012 0.002508 0.003634 -0.006145
12.28303 1.07690 10.90747 -0.013769 -0.007561 -0.001997
6.71942 5.64687 4.91493 -0.002727 0.002252 -0.003060
3.76769 9.68652 9.49715 -0.014198 0.007182 0.010832
12.04556 5.04592 7.34545 -0.003104 -0.004921 0.020277
9.31260 10.59429 4.69436 -0.004178 0.002694 -0.002884
3.78470 11.12417 6.73777 0.013863 0.015691 0.006842
12.18702 4.89372 12.13150 -0.001660 -0.006326 0.001299
12.53413 9.01385 10.09474 -0.009196 -0.003576 -0.004562
3.09682 6.25128 2.47513 -0.001402 0.001240 0.005223
3.32022 10.49570 0.62391 -0.000669 0.002469 0.001026
12.25543 11.50666 12.67497 -0.000055 0.001696 -0.000264
7.76241 1.07155 10.19842 -0.006957 -0.005417 0.001415
4.79669 3.84808 7.98881 -0.010351 0.006604 -0.017778
9.76250 5.76901 13.29038 -0.000107 0.011607 -0.001519
6.48792 8.44608 11.41174 0.006117 0.003915 -0.000725
10.92885 2.77875 2.61687 0.001378 0.000082 -0.009572
11.94499 11.30143 5.09072 -0.003100 -0.000799 0.000247
1.50875 1.28018 4.57644 0.007867 0.006172 -0.007054
10.34422 13.34949 10.34244 -0.006815 -0.004447 0.007860
2.25910 3.74389 11.03234 -0.004555 -0.006659 -0.013639
1.23507 1.02653 10.84476 -0.014746 0.019612 -0.001062
4.70482 4.44990 5.13109 0.008374 0.011407 0.001057
8.18213 7.45936 4.89649 -0.028129 -0.027277 0.009430
2.02720 8.11987 9.17313 0.001291 -0.000654 0.000254
5.93888 10.61606 9.40385 -0.005549 0.003835 -0.001841
6.20216 1.45500 3.14872 0.008987 -0.002580 0.001204
10.53520 5.67766 9.02714 -0.019302 -0.005132 0.036454
13.04983 4.91707 5.22077 -0.017147 0.010411 0.007765
8.78022 10.89404 6.96210 0.014526 -0.012441 -0.011617
10.23777 9.70487 2.73986 0.005227 0.000605 -0.031946
1.34683 9.94644 11.94209 0.000766 0.001137 -0.001785
1.04822 5.26598 0.49351 -0.004914 -0.003723 0.005225
5.22894 10.36635 2.43456 0.009495 0.003142 -0.014772
5.39218 11.63352 4.56251 0.009362 0.014188 0.004198
2.21499 9.23452 6.21560 -0.006121 0.012019 0.013819
2.06828 7.95429 4.09223 -0.006089 0.004562 -0.003631
6.50347 11.59533 6.73104 -0.007126 0.007572 0.000198
7.52057 0.10895 7.71834 0.007987 0.007072 0.005134
3.60761 1.74401 8.50524 0.008299 0.002284 0.002362
2.58443 13.17333 7.52773 0.001792 0.002218 -0.005275
5.37300 6.21950 9.69833 0.000622 0.001358 -0.006814
8.93792 3.32527 11.87008 0.002312 -0.004117 0.003049
10.28440 7.68774 0.79657 -0.003385 -0.011633 0.008888
12.02624 9.42521 0.87717 -0.000543 0.001761 0.003904
10.14963 11.51350 11.06516 0.007389 0.009288 -0.006350
8.41404 9.76774 10.94930 0.002313 -0.002475 -0.006877
1.24861 11.84503 0.13971 -0.003502 -0.001491 0.005433
1.81149 12.54115 2.45472 0.006235 -0.000687 0.012964
11.07775 13.07765 3.28071 -0.004278 0.001071 0.006022
10.51699 12.28117 1.01218 0.000311 -0.002787 -0.001018
1.47999 1.85390 7.60567 -0.002052 -0.007257 0.006272
10.92510 12.24555 7.74736 -0.001768 0.008046 -0.005613
9.80390 1.14060 11.94511 0.002395 -0.001492 -0.005146
9.15815 1.89383 0.71205 0.001546 0.000916 0.000304
13.28325 2.68215 1.64521 -0.009095 -0.002010 0.002014
0.48290 1.88245 12.89291 0.005778 -0.004406 -0.000931
8.95482 4.07373 1.19118 -0.001274 0.000232 -0.000673
7.04898 5.25796 2.24293 -0.011856 0.005485 -0.001413
8.50410 4.15314 6.13656 -0.001339 0.002607 0.002254
10.39782 2.91709 5.07611 0.007998 -0.001500 -0.004424
7.26669 9.11797 7.23936 -0.006115 -0.001089 0.000716
3.14208 6.17650 7.18327 0.003537 0.001369 -0.004450
1.12301 10.16397 9.30735 0.002058 0.007378 0.000053
13.43170 12.15515 9.96504 -0.007580 0.005424 -0.002504
3.59608 0.34135 11.53607 -0.008520 -0.003710 -0.005412
4.76161 11.69403 11.05391 0.002378 0.001166 -0.000576
13.23917 3.38155 11.22883 0.004554 0.011417 -0.005144
11.51392 3.44513 9.43853 0.015160 -0.001655 -0.000893
1.17541 5.02498 6.92836 -0.002203 -0.008869 0.001702
2.91399 4.42295 8.58323 0.004656 -0.000898 -0.006336
11.82009 7.30404 3.73397 -0.002017 -0.000125 0.004086
9.74230 8.43739 8.23930 0.003463 -0.001800 -0.000360
7.79770 10.65849 2.47839 -0.001671 0.014975 0.012961
6.36660 12.55528 1.76540 0.007788 -0.002189 0.009036
7.85694 1.44646 5.00622 0.002492 -0.006658 -0.007162
9.29873 13.00918 5.76128 -0.003307 0.015096 0.004018
4.00692 2.71688 3.04200 0.005251 0.003809 -0.005147
2.83092 3.45936 0.96285 -0.001167 -0.000246 0.007071
5.87250 1.57289 12.05213 -0.008215 -0.000966 0.008155
7.06807 0.87061 0.62560 -0.007489 0.005109 -0.002677
11.28487 6.65707 10.36087 0.004755 -0.009605 0.005515
3.75052 2.90499 12.20241 -0.007989 0.001357 0.000401
-----------------------------------------------------------------------------------
total drift: -0.035370 -0.038011 0.037593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4931735484 eV
energy without entropy= -1428.5422636158 energy(sigma->0) = -1428.50953690
d Force = 0.1271076E-03[-0.295E-05, 0.257E-03] d Energy = 0.1647038E-03-0.376E-04
d Force =-0.5070000E+00[-0.507E+00,-0.507E+00] d Ewald =-0.5070009E+00 0.926E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2190653E-03 (-0.1044310E-01)
number of electron 692.0000047 magnetization
augmentation part 29.5086122 magnetization
free energy = -0.142849339285E+04 energy without entropy= -0.142854241032E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1805358E-03 (-0.2279705E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5083747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9249
0.9249
free energy = -0.142849357339E+04 energy without entropy= -0.142854263321E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1272083E-04 (-0.5825836E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5083969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
0.9455 1.9465
free energy = -0.142849356067E+04 energy without entropy= -0.142854256960E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2271117E-06 (-0.3395700E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5083969 magnetization
free energy = -0.142849356089E+04 energy without entropy= -0.142854260751E+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 -57.1275 2 -55.2144 3 -55.2317 4 -57.1481 5 -55.0732
6 -55.2794 7 -55.2976 8 -55.1819 9 -57.2195 10 -57.2406
11 -55.3325 12 -54.4152 13 -54.2978 14 -55.8511 15 -54.3530
16 -54.4685 17 -55.6657 18 -54.2433 19 -54.3414 20 -55.3885
21 -54.3943 22 -54.2304 23 -57.4060 24 -55.5163 25 -55.5143
26 -57.4521 27 -55.4171 28 -55.5231 29 -55.4871 30 -55.3339
31 -57.3834 32 -57.4337 33 -55.3059 34 -54.1093 35 -54.0608
36 -55.4198 37 -53.8692 38 -54.1311 39 -55.5631 40 -54.1291
41 -54.2969 42 -55.2468 43 -54.2561 44 -54.1144 45 -57.2948
46 -55.3200 47 -55.4021 48 -57.2895 49 -55.2709 50 -55.4754
51 -55.2410 52 -55.1869 53 -56.9291 54 -57.4864 55 -55.3657
56 -54.1958 57 -54.2837 58 -55.6926 59 -54.1696 60 -54.2638
61 -55.9729 62 -54.3759 63 -54.5516 64 -55.3978 65 -54.6573
66 -54.5002 67 -57.2073 68 -55.3800 69 -55.3778 70 -57.2668
71 -55.2182 72 -55.3218 73 -55.3678 74 -55.3007 75 -57.3074
76 -57.1588 77 -55.2945 78 -54.1572 79 -54.2112 80 -55.7389
81 -54.1254 82 -54.1740 83 -56.4370 84 -55.0113 85 -55.0080
86 -56.0220 87 -55.1691 88 -54.6056 89 -57.8518 90 -55.5844
91 -55.5903 92 -57.7019 93 -55.3972 94 -55.4246 95 -55.4068
96 -55.3873 97 -57.3338 98 -57.2766 99 -55.4337 100 -54.5324
101 -54.4195 102 -55.8501 103 -54.3037 104 -54.5071 105 -55.4529
106 -53.7816 107 -53.8417 108 -53.6392 109 -53.9710 110 -54.0385
111 -70.2506 112 -70.5935 113 -70.8916 114 -70.8524 115 -70.6749
116 -70.5503 117 -70.5825 118 -70.6792 119 -71.1681 120 -70.7843
121 -77.2413 122 -75.8207 123 -75.7945 124 -75.9209 125 -75.9794
126 -76.8469 127 -76.0778 128 -76.1746 129 -76.1254 130 -76.1383
131 -77.2895 132 -76.0754 133 -75.9246 134 -75.5128 135 -75.7444
136 -77.1800 137 -75.8378 138 -76.0013 139 -75.9935 140 -75.8668
141 -77.1234 142 -76.6781 143 -76.4256 144 -76.0494 145 -75.9694
146 -37.9375 147 -38.0913 148 -37.6061 149 -37.6136 150 -37.7332
151 -37.7453 152 -37.4593 153 -37.4896 154 -37.7311 155 -37.6290
156 -38.3928 157 -38.1974 158 -37.2727 159 -37.3974 160 -36.9430
161 -37.2659 162 -37.3162 163 -37.4068 164 -37.5637 165 -37.4221
166 -38.2675 167 -38.1006 168 -37.2309 169 -37.7058 170 -37.3964
171 -37.4242 172 -37.6090 173 -37.7105 174 -38.0190 175 -37.8500
176 -38.1571 177 -38.2504 178 -37.2536 179 -37.6614 180 -37.3595
181 -37.1878 182 -37.8548 183 -38.0887 184 -38.1703 185 -37.7299
186 -38.3127 187 -38.3493 188 -37.6892 189 -37.7320 190 -37.5872
191 -37.8020 192 -36.8764 193 -37.0361 194 -37.3272 195 -37.5679
196 -39.8307 197 -36.7995
E-fermi : -0.3773 XC(G=0): -7.3707 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9711 2.00000
2 -22.6542 2.00000
3 -22.6264 2.00000
4 -22.6061 2.00000
5 -22.5949 2.00000
6 -22.5534 2.00000
7 -22.5532 2.00000
8 -22.5191 2.00000
9 -22.4433 2.00000
10 -22.4231 2.00000
11 -22.3772 2.00000
12 -22.3702 2.00000
13 -22.3309 2.00000
14 -22.2597 2.00000
15 -22.1997 2.00000
16 -22.0836 2.00000
17 -22.0659 2.00000
18 -21.9598 2.00000
19 -21.9120 2.00000
20 -21.8688 2.00000
21 -21.8608 2.00000
22 -21.8422 2.00000
23 -21.7770 2.00000
24 -21.7168 2.00000
25 -21.4795 2.00000
26 -20.2604 2.00000
27 -19.9285 2.00000
28 -19.8635 2.00000
29 -19.8617 2.00000
30 -19.7493 2.00000
31 -19.7107 2.00000
32 -19.7031 2.00000
33 -19.6745 2.00000
34 -19.6323 2.00000
35 -19.3568 2.00000
36 -18.1488 2.00000
37 -18.0785 2.00000
38 -17.9487 2.00000
39 -17.9136 2.00000
40 -17.7251 2.00000
41 -17.2674 2.00000
42 -17.1112 2.00000
43 -17.0927 2.00000
44 -16.9588 2.00000
45 -16.8812 2.00000
46 -16.8224 2.00000
47 -16.7462 2.00000
48 -16.6679 2.00000
49 -16.5689 2.00000
50 -16.3896 2.00000
51 -16.0041 2.00000
52 -15.9318 2.00000
53 -15.8391 2.00000
54 -15.7313 2.00000
55 -15.5959 2.00000
56 -15.3420 2.00000
57 -15.2589 2.00000
58 -15.2285 2.00000
59 -15.0509 2.00000
60 -14.9833 2.00000
61 -14.9664 2.00000
62 -14.7623 2.00000
63 -14.7327 2.00000
64 -14.7009 2.00000
65 -14.4005 2.00000
66 -14.3221 2.00000
67 -14.2685 2.00000
68 -14.1965 2.00000
69 -14.1757 2.00000
70 -14.1528 2.00000
71 -14.0622 2.00000
72 -14.0080 2.00000
73 -13.9642 2.00000
74 -13.9514 2.00000
75 -13.9049 2.00000
76 -13.8461 2.00000
77 -13.6926 2.00000
78 -13.6306 2.00000
79 -13.4708 2.00000
80 -13.3652 2.00000
81 -13.0208 2.00000
82 -12.8979 2.00000
83 -12.8684 2.00000
84 -12.7609 2.00000
85 -12.6382 2.00000
86 -12.5413 2.00000
87 -12.5283 2.00000
88 -12.4835 2.00000
89 -12.4251 2.00000
90 -12.2651 2.00000
91 -12.1531 2.00000
92 -11.9841 2.00000
93 -11.9423 2.00000
94 -11.7165 2.00000
95 -11.6813 2.00000
96 -11.5982 2.00000
97 -11.4440 2.00000
98 -11.4283 2.00000
99 -11.3029 2.00000
100 -11.1832 2.00000
101 -11.1462 2.00000
102 -11.0507 2.00000
103 -11.0228 2.00000
104 -10.9739 2.00000
105 -10.9490 2.00000
106 -10.8762 2.00000
107 -10.8135 2.00000
108 -10.6679 2.00000
109 -10.6250 2.00000
110 -10.5487 2.00000
111 -10.5279 2.00000
112 -10.5047 2.00000
113 -10.3979 2.00000
114 -10.3548 2.00000
115 -10.3115 2.00000
116 -10.2496 2.00000
117 -10.2457 2.00000
118 -10.1786 2.00000
119 -10.1636 2.00000
120 -10.0788 2.00000
121 -10.0364 2.00000
122 -9.9839 2.00000
123 -9.8990 2.00000
124 -9.7783 2.00000
125 -9.6897 2.00000
126 -9.5504 2.00000
127 -9.4498 2.00000
128 -9.3959 2.00000
129 -9.3077 2.00000
130 -9.1971 2.00000
131 -9.1535 2.00000
132 -9.0967 2.00000
133 -9.0751 2.00000
134 -9.0216 2.00000
135 -8.9267 2.00000
136 -8.8397 2.00000
137 -8.7943 2.00000
138 -8.7790 2.00000
139 -8.7655 2.00000
140 -8.6850 2.00000
141 -8.6709 2.00000
142 -8.4427 2.00000
143 -8.3795 2.00000
144 -8.3251 2.00000
145 -8.2616 2.00000
146 -8.1223 2.00000
147 -8.0844 2.00000
148 -8.0569 2.00000
149 -7.9944 2.00000
150 -7.8821 2.00000
151 -7.8412 2.00000
152 -7.8214 2.00000
153 -7.7735 2.00000
154 -7.7604 2.00000
155 -7.6884 2.00000
156 -7.6451 2.00000
157 -7.6021 2.00000
158 -7.5515 2.00000
159 -7.5086 2.00000
160 -7.4019 2.00000
161 -7.3686 2.00000
162 -7.3200 2.00000
163 -7.2788 2.00000
164 -7.1923 2.00000
165 -7.1728 2.00000
166 -7.1365 2.00000
167 -7.1177 2.00000
168 -7.0986 2.00000
169 -7.0948 2.00000
170 -7.0796 2.00000
171 -7.0299 2.00000
172 -7.0086 2.00000
173 -6.9965 2.00000
174 -6.9790 2.00000
175 -6.9408 2.00000
176 -6.9125 2.00000
177 -6.8875 2.00000
178 -6.8654 2.00000
179 -6.8302 2.00000
180 -6.7994 2.00000
181 -6.7887 2.00000
182 -6.7715 2.00000
183 -6.7234 2.00000
184 -6.7171 2.00000
185 -6.6667 2.00000
186 -6.6633 2.00000
187 -6.6367 2.00000
188 -6.6156 2.00000
189 -6.5663 2.00000
190 -6.5506 2.00000
191 -6.4999 2.00000
192 -6.4550 2.00000
193 -6.4355 2.00000
194 -6.4170 2.00000
195 -6.3749 2.00000
196 -6.3567 2.00000
197 -6.3528 2.00000
198 -6.3316 2.00000
199 -6.3128 2.00000
200 -6.2692 2.00000
201 -6.2473 2.00000
202 -6.2041 2.00000
203 -6.1716 2.00000
204 -6.1577 2.00000
205 -6.1234 2.00000
206 -6.1010 2.00000
207 -6.0836 2.00000
208 -6.0748 2.00000
209 -6.0272 2.00000
210 -6.0015 2.00000
211 -5.9820 2.00000
212 -5.9723 2.00000
213 -5.9271 2.00000
214 -5.9198 2.00000
215 -5.8922 2.00000
216 -5.8830 2.00000
217 -5.8689 2.00000
218 -5.8455 2.00000
219 -5.8260 2.00000
220 -5.8025 2.00000
221 -5.7753 2.00000
222 -5.7469 2.00000
223 -5.7305 2.00000
224 -5.6882 2.00000
225 -5.6678 2.00000
226 -5.6574 2.00000
227 -5.6143 2.00000
228 -5.5935 2.00000
229 -5.5523 2.00000
230 -5.5281 2.00000
231 -5.5074 2.00000
232 -5.4955 2.00000
233 -5.4933 2.00000
234 -5.4382 2.00000
235 -5.4272 2.00000
236 -5.3778 2.00000
237 -5.3549 2.00000
238 -5.3336 2.00000
239 -5.3018 2.00000
240 -5.2831 2.00000
241 -5.2595 2.00000
242 -5.2309 2.00000
243 -5.2181 2.00000
244 -5.1837 2.00000
245 -5.1656 2.00000
246 -5.1538 2.00000
247 -5.0948 2.00000
248 -5.0787 2.00000
249 -5.0687 2.00000
250 -5.0531 2.00000
251 -5.0338 2.00000
252 -4.9864 2.00000
253 -4.9561 2.00000
254 -4.9414 2.00000
255 -4.9126 2.00000
256 -4.8939 2.00000
257 -4.8289 2.00000
258 -4.8181 2.00000
259 -4.7929 2.00000
260 -4.7591 2.00000
261 -4.7448 2.00000
262 -4.7121 2.00000
263 -4.6693 2.00000
264 -4.6162 2.00000
265 -4.6052 2.00000
266 -4.5383 2.00000
267 -4.4661 2.00000
268 -4.3730 2.00000
269 -4.3238 2.00000
270 -4.2916 2.00000
271 -4.2686 2.00000
272 -4.1249 2.00000
273 -4.1179 2.00000
274 -4.0880 2.00000
275 -4.0593 2.00000
276 -3.9694 2.00000
277 -3.9658 2.00000
278 -3.8454 2.00000
279 -3.7887 2.00000
280 -3.6852 2.00000
281 -3.5816 2.00000
282 -3.5398 2.00000
283 -3.4271 2.00000
284 -3.4194 2.00000
285 -3.3995 2.00000
286 -3.3872 2.00000
287 -3.2535 2.00000
288 -3.1127 2.00000
289 -3.0390 2.00000
290 -2.9645 2.00000
291 -2.9123 2.00000
292 -2.8824 2.00000
293 -2.8484 2.00000
294 -2.8457 2.00000
295 -2.8267 2.00000
296 -2.7899 2.00000
297 -2.7598 2.00000
298 -2.7295 2.00000
299 -2.7187 2.00000
300 -2.6574 2.00000
301 -2.6114 2.00000
302 -2.6035 2.00000
303 -2.5777 2.00000
304 -2.5375 2.00000
305 -2.4918 2.00000
306 -2.4707 2.00000
307 -2.4517 2.00000
308 -2.3695 2.00000
309 -2.3548 2.00000
310 -2.3484 2.00000
311 -2.3317 2.00000
312 -2.2970 2.00000
313 -2.2777 2.00000
314 -2.2667 2.00000
315 -2.2114 2.00000
316 -2.1962 2.00000
317 -2.1628 2.00000
318 -2.0536 2.00000
319 -1.9673 2.00000
320 -1.9168 2.00000
321 -1.8749 2.00000
322 -1.8391 2.00000
323 -1.8279 2.00000
324 -1.7938 2.00000
325 -1.7837 2.00000
326 -1.7693 2.00000
327 -1.7525 2.00000
328 -1.7205 2.00000
329 -1.6640 2.00000
330 -1.6226 2.00000
331 -1.6168 2.00000
332 -1.5389 2.00000
333 -1.5280 2.00000
334 -1.4835 2.00000
335 -1.4778 2.00000
336 -1.4466 2.00000
337 -1.4306 2.00000
338 -1.3916 2.00000
339 -1.3715 2.00000
340 -1.2977 2.00000
341 -1.1864 2.00000
342 -0.8738 2.00250
343 -0.6999 2.04494
344 -0.6301 2.07047
345 -0.5348 1.97356
346 -0.5142 1.90853
347 0.5094 -0.00000
348 0.6137 -0.00000
349 0.8115 -0.00000
350 0.8701 -0.00000
351 1.0471 -0.00000
352 1.1728 -0.00000
353 1.6278 -0.00000
354 1.6457 -0.00000
355 1.7959 -0.00000
356 1.8188 -0.00000
357 1.8690 -0.00000
358 1.9367 -0.00000
359 1.9534 -0.00000
360 2.1394 -0.00000
361 2.2015 -0.00000
362 2.7051 -0.00000
363 2.9411 -0.00000
364 3.0380 -0.00000
365 3.0500 -0.00000
366 3.1033 -0.00000
367 3.1926 -0.00000
368 3.2168 -0.00000
369 3.2483 -0.00000
370 3.3297 -0.00000
371 3.3441 -0.00000
372 3.3819 -0.00000
373 3.4087 -0.00000
374 3.5011 -0.00000
375 3.5726 -0.00000
376 3.5754 -0.00000
377 3.6159 -0.00000
378 3.6339 -0.00000
379 3.7149 -0.00000
380 3.8012 -0.00000
381 3.8390 -0.00000
382 4.0146 -0.00000
383 4.0986 -0.00000
384 4.2008 -0.00000
385 4.4273 -0.00000
386 4.5921 -0.00000
387 4.6250 -0.00000
388 4.6563 -0.00000
389 4.6800 -0.00000
390 4.6968 -0.00000
391 4.7506 -0.00000
392 4.7830 -0.00000
393 4.8259 -0.00000
394 4.8491 -0.00000
395 4.8964 -0.00000
396 4.9650 0.00000
397 4.9840 0.00000
398 5.0135 0.00000
399 5.0339 0.00000
400 5.0572 0.00000
401 5.0736 0.00000
402 5.1224 0.00000
403 5.1317 0.00000
404 5.1635 0.00000
405 5.2468 0.00000
406 5.2751 0.00000
407 5.4039 0.00000
408 5.4504 0.00000
409 5.4987 0.00000
410 5.5619 0.00000
411 5.6363 0.00000
412 5.6999 0.00000
413 5.7391 0.00000
414 5.8313 0.00000
415 5.9061 0.00000
416 5.9768 0.00000
417 6.0189 0.00000
418 6.1138 0.00000
419 6.1832 0.00000
420 6.2066 0.00000
421 6.2506 0.00000
422 6.3079 0.00000
423 6.3566 0.00000
424 6.3922 0.00000
425 6.4023 0.00000
426 6.4612 0.00000
427 6.5468 0.00000
428 6.5953 0.00000
429 6.6281 0.00000
430 6.7053 0.00000
431 6.7299 0.00000
432 6.7472 0.00000
433 6.7620 0.00000
434 6.8112 0.00000
435 6.8219 0.00000
436 6.8803 0.00000
437 6.9153 0.00000
438 6.9450 0.00000
439 6.9675 0.00000
440 7.0260 0.00000
441 7.0337 0.00000
442 7.0628 0.00000
443 7.1074 0.00000
444 7.1647 0.00000
445 7.1744 0.00000
446 7.2061 0.00000
447 7.2271 0.00000
448 7.2571 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.118 -4.354 -0.454 -0.030 -0.312 -0.106 -0.003 -0.070
-4.354 2.231 0.287 0.051 0.239 0.067 0.003 0.045
-0.454 0.287 1.887 -0.197 0.246 0.204 -0.039 0.035
-0.030 0.051 -0.197 1.397 0.209 -0.039 0.118 0.027
-0.312 0.239 0.246 0.209 1.525 0.035 0.027 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3807.03254 72.02425 -2990.91524 -205.49847 2284.65375 1125.43945
Hartree 6002.85809 9645.63754 6506.07779 -324.46186 1162.00000 211.61870
E(xc) -2772.58016 -2774.47233 -2772.20807 0.97707 5.88884 4.89823
Local -10830.59003-18444.99861-12207.75771 556.37973 -3373.65769 -1257.22280
n-local -1260.01583 -1258.77708 -1257.97059 -8.08510 0.01586 -5.22103
augment 137.05467 139.36394 140.81501 -0.36243 2.28041 0.24084
Kinetic 11610.54221 11705.01146 11662.44337 -17.46381 -83.37788 -75.37611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4645169 -15.9117383 -19.2163679 1.4851140 -2.1967118 4.3772864
in kB -12.7580013 -10.4293355 -12.5953522 0.9734167 -1.4398329 2.8690887
external PRESSURE = -11.9275630 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.490E+02 -.136E+02 -.765E+02 0.526E+02 0.148E+02 0.787E+02 -.354E+01 -.114E+01 -.227E+01 -.106E-02 -.890E-03 0.995E-03
-.558E+02 0.705E+02 -.959E+02 0.563E+02 -.711E+02 0.965E+02 -.525E+00 0.645E+00 -.581E+00 -.163E-02 0.369E-03 0.803E-03
-.515E+02 -.250E+02 -.192E+02 0.521E+02 0.260E+02 0.190E+02 -.597E+00 -.106E+01 0.211E+00 -.148E-02 0.852E-03 0.117E-02
-.288E+02 -.297E+01 -.387E+01 0.323E+02 0.382E+01 0.651E+01 -.355E+01 -.848E+00 -.264E+01 0.230E-04 -.174E-02 0.386E-02
-.542E+02 -.756E+02 -.496E+01 0.543E+02 0.790E+02 0.329E+01 -.161E+00 -.340E+01 0.168E+01 -.196E-02 0.118E-02 0.848E-03
-.595E+02 -.743E+01 0.213E+01 0.590E+02 0.790E+01 -.327E+01 0.534E+00 -.465E+00 0.115E+01 -.222E-02 0.143E-02 0.450E-03
-.398E+02 0.109E+03 -.433E+02 0.394E+02 -.110E+03 0.431E+02 0.449E+00 0.109E+01 0.263E+00 -.256E-02 0.555E-03 0.803E-03
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.125E+03 0.255E+00 0.294E+01 -.118E+01 -.225E-02 0.442E-03 0.531E-03
-.954E+01 0.696E+02 0.272E+02 0.704E+01 -.704E+02 -.307E+02 0.250E+01 0.810E+00 0.347E+01 -.219E-02 0.868E-03 0.107E-02
-.445E+02 0.232E+02 0.220E+02 0.416E+02 -.252E+02 -.249E+02 0.289E+01 0.195E+01 0.288E+01 -.145E-02 0.205E-02 0.630E-03
-.328E+02 0.229E+02 0.866E+01 0.341E+02 -.204E+02 -.313E+01 -.130E+01 -.252E+01 -.555E+01 -.128E-02 0.858E-03 0.598E-04
-.974E+02 -.433E+02 0.117E+03 0.989E+02 0.439E+02 -.118E+03 -.152E+01 -.673E+00 0.128E+01 -.204E-02 -.860E-03 0.457E-03
-.612E+02 -.899E+02 0.922E+02 0.632E+02 0.913E+02 -.928E+02 -.195E+01 -.144E+01 0.607E+00 -.218E-02 -.162E-02 -.215E-03
0.359E+02 -.384E+01 0.101E+03 -.360E+02 0.591E+00 -.108E+03 0.113E+00 0.326E+01 0.673E+01 -.115E-02 -.844E-03 -.268E-02
0.147E+03 0.601E+02 -.536E+01 -.148E+03 -.607E+02 0.642E+01 0.134E+01 0.610E+00 -.105E+01 -.145E-02 -.219E-04 -.123E-02
0.129E+03 0.995E+02 0.466E+01 -.131E+03 -.100E+03 -.464E+01 0.147E+01 0.907E+00 -.176E-01 -.117E-02 0.813E-03 -.716E-03
-.136E+02 -.721E+02 0.717E+02 0.172E+02 0.786E+02 -.700E+02 -.363E+01 -.654E+01 -.172E+01 -.445E-04 0.123E-02 0.418E-03
-.103E+03 0.958E+01 0.630E+02 0.105E+03 -.112E+02 -.632E+02 -.197E+01 0.163E+01 0.277E+00 -.636E-03 0.140E-03 0.124E-02
-.140E+03 -.169E+02 0.231E+02 0.142E+03 0.165E+02 -.234E+02 -.223E+01 0.411E+00 0.324E+00 -.686E-03 0.285E-05 0.147E-02
-.264E+02 -.217E+01 0.363E+02 0.239E+02 -.318E+01 -.394E+02 0.252E+01 0.535E+01 0.315E+01 -.356E-04 -.414E-03 0.112E-02
0.623E+02 -.837E+02 0.127E+02 -.637E+02 0.845E+02 -.119E+02 0.143E+01 -.828E+00 -.721E+00 0.315E-03 -.767E-03 0.229E-03
0.914E+02 -.599E+02 0.643E+02 -.934E+02 0.600E+02 -.643E+02 0.199E+01 -.549E-01 0.522E-01 -.977E-04 0.432E-04 0.288E-03
-.340E+02 -.164E+02 -.254E+02 0.349E+02 0.199E+02 0.278E+02 -.927E+00 -.354E+01 -.232E+01 0.480E-03 -.233E-02 0.829E-04
-.429E+02 0.288E+02 -.463E+02 0.439E+02 -.287E+02 0.473E+02 -.962E+00 -.384E-01 -.911E+00 0.136E-02 -.600E-03 0.494E-04
0.345E+02 -.470E+02 -.108E+02 -.350E+02 0.481E+02 0.111E+02 0.467E+00 -.110E+01 -.339E+00 0.114E-02 -.934E-04 -.282E-03
-.296E+02 -.308E+02 -.224E+02 0.312E+02 0.337E+02 0.253E+02 -.157E+01 -.297E+01 -.296E+01 0.129E-02 -.192E-02 0.493E-03
0.106E+03 -.646E+02 -.281E+01 -.108E+03 0.664E+02 0.154E+01 0.233E+01 -.180E+01 0.128E+01 0.110E-02 0.113E-02 -.430E-03
0.983E+02 -.195E+02 -.290E+02 -.992E+02 0.195E+02 0.282E+02 0.895E+00 0.165E-01 0.767E+00 0.235E-02 0.178E-02 -.145E-03
0.291E+02 0.523E+02 -.660E+02 -.287E+02 -.535E+02 0.659E+02 -.394E+00 0.125E+01 0.125E+00 0.239E-02 0.136E-02 0.982E-04
-.469E+02 0.829E+02 -.777E+02 0.494E+02 -.850E+02 0.793E+02 -.248E+01 0.216E+01 -.169E+01 0.202E-02 -.104E-03 0.104E-03
0.830E+02 0.255E+02 -.413E+02 -.851E+02 -.285E+02 0.389E+02 0.204E+01 0.298E+01 0.248E+01 0.201E-02 0.189E-02 -.408E-03
0.647E+02 0.180E+02 -.504E+02 -.659E+02 -.218E+02 0.486E+02 0.126E+01 0.373E+01 0.173E+01 0.414E-02 -.714E-03 0.375E-04
0.789E+02 -.555E+02 -.594E+02 -.748E+02 0.610E+02 0.603E+02 -.417E+01 -.550E+01 -.885E+00 0.210E-02 -.220E-03 -.686E-03
0.271E+02 0.600E+02 -.143E+03 -.268E+02 -.613E+02 0.145E+03 -.399E+00 0.133E+01 -.251E+01 0.147E-02 0.140E-02 -.191E-02
-.396E+02 0.551E+02 -.126E+03 0.407E+02 -.555E+02 0.127E+03 -.106E+01 0.471E+00 -.148E+01 0.132E-02 0.261E-02 -.234E-02
0.710E+02 0.125E+02 -.349E+01 -.764E+02 -.172E+02 0.323E+01 0.539E+01 0.470E+01 0.257E+00 0.222E-02 0.798E-03 0.103E-02
0.116E+03 -.859E+02 0.766E+02 -.117E+03 0.885E+02 -.787E+02 0.627E+00 -.259E+01 0.215E+01 0.345E-02 -.417E-03 0.212E-02
0.134E+03 -.801E+02 0.651E+02 -.135E+03 0.811E+02 -.672E+02 0.107E+01 -.964E+00 0.207E+01 0.281E-02 -.110E-02 0.945E-03
-.420E+02 -.758E+01 -.548E+02 0.437E+02 0.981E+01 0.612E+02 -.169E+01 -.223E+01 -.640E+01 -.482E-03 -.121E-02 -.113E-02
-.162E+03 0.367E+01 0.274E+01 0.165E+03 -.432E+01 -.389E+01 -.204E+01 0.644E+00 0.115E+01 -.480E-02 -.153E-02 -.592E-03
-.189E+03 -.175E+02 -.241E+02 0.191E+03 0.171E+02 0.243E+02 -.218E+01 0.377E+00 -.132E+00 -.440E-02 -.119E-02 -.523E-04
-.770E+02 -.291E+02 0.199E+02 0.763E+02 0.281E+02 -.264E+02 0.697E+00 0.101E+01 0.650E+01 -.674E-03 -.862E-03 -.177E-02
0.799E+02 -.501E+02 -.393E+02 -.813E+02 0.506E+02 0.400E+02 0.141E+01 -.504E+00 -.650E+00 0.407E-02 -.453E-03 -.186E-02
0.129E+03 -.901E+01 -.145E+02 -.131E+03 0.925E+01 0.142E+02 0.212E+01 -.237E+00 0.306E+00 0.414E-02 -.102E-02 -.317E-02
-.293E+02 -.885E+01 -.351E+02 0.291E+02 0.109E+02 0.389E+02 0.265E+00 -.201E+01 -.388E+01 0.522E-03 0.377E-03 -.787E-03
0.489E+02 0.290E+02 0.859E+01 -.497E+02 -.293E+02 -.760E+01 0.834E+00 0.283E+00 -.996E+00 -.975E-04 0.443E-03 0.428E-04
-.510E+02 -.619E+02 0.586E+02 0.516E+02 0.629E+02 -.581E+02 -.620E+00 -.998E+00 -.462E+00 -.134E-02 0.242E-05 0.403E-03
-.395E+02 -.486E+02 0.127E+02 0.388E+02 0.493E+02 -.858E+01 0.769E+00 -.708E+00 -.408E+01 -.124E-02 -.358E-04 -.558E-03
-.102E+03 -.790E+02 0.988E+02 0.104E+03 0.809E+02 -.990E+02 -.244E+01 -.185E+01 0.130E+00 -.152E-02 -.720E-04 0.243E-03
-.198E+02 -.180E+02 0.917E+02 0.206E+02 0.179E+02 -.923E+02 -.786E+00 0.786E-01 0.619E+00 -.118E-02 -.430E-03 0.370E-03
0.114E+03 0.444E+02 0.796E+02 -.115E+03 -.451E+02 -.799E+02 0.908E+00 0.678E+00 0.308E+00 0.578E-03 0.308E-03 0.589E-03
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.852E+02 -.263E+02 0.257E+01 0.226E+01 -.269E+00 0.657E-03 0.457E-03 0.273E-03
0.738E+02 0.296E+02 0.624E+02 -.726E+02 -.307E+02 -.660E+02 -.121E+01 0.116E+01 0.359E+01 0.241E-02 0.915E-03 0.174E-02
-.184E+02 -.439E+02 0.124E+02 0.174E+02 0.473E+02 -.169E+02 0.988E+00 -.342E+01 0.451E+01 -.309E-02 -.930E-03 0.485E-03
0.376E+02 -.155E+02 -.691E+02 -.393E+02 0.173E+02 0.748E+02 0.171E+01 -.175E+01 -.571E+01 -.287E-03 -.143E-02 0.239E-03
0.160E+03 0.219E+02 0.443E+01 -.163E+03 -.226E+02 -.596E+01 0.244E+01 0.744E+00 0.153E+01 0.352E-02 -.303E-03 0.378E-03
0.156E+03 0.154E+02 -.283E+02 -.158E+03 -.160E+02 0.281E+02 0.152E+01 0.611E+00 0.242E+00 0.383E-02 0.951E-04 -.799E-03
-.153E+02 -.384E+02 -.260E+02 0.171E+02 0.366E+02 0.187E+02 -.175E+01 0.180E+01 0.727E+01 0.936E-03 -.603E-03 -.226E-02
-.151E+03 -.865E+02 -.125E+03 0.153E+03 0.872E+02 0.126E+03 -.171E+01 -.712E+00 -.875E+00 -.196E-02 -.945E-03 -.443E-03
-.144E+03 -.390E+02 -.993E+02 0.147E+03 0.387E+02 0.997E+02 -.227E+01 0.274E+00 -.346E+00 -.271E-02 -.174E-02 -.899E-03
0.246E+01 -.263E+02 -.155E+02 -.847E+01 0.298E+02 0.180E+02 0.599E+01 -.347E+01 -.244E+01 0.128E-02 0.174E-02 -.212E-03
0.373E+02 -.377E+02 0.104E+03 -.378E+02 0.382E+02 -.106E+03 0.475E+00 -.538E+00 0.262E+01 0.251E-02 0.125E-02 0.391E-03
0.970E+02 -.627E+02 0.127E+03 -.979E+02 0.637E+02 -.128E+03 0.890E+00 -.929E+00 0.109E+01 0.242E-02 0.132E-02 0.754E-03
0.309E+02 0.401E+02 0.479E+02 -.272E+02 -.440E+02 -.510E+02 -.364E+01 0.388E+01 0.305E+01 0.147E-02 0.137E-02 -.108E-03
-.170E+02 0.499E+02 -.114E+03 0.170E+02 -.497E+02 0.115E+03 0.342E-01 -.198E+00 -.927E+00 0.170E-02 0.133E-02 -.529E-03
-.759E+02 0.533E+02 -.943E+02 0.769E+02 -.541E+02 0.954E+02 -.982E+00 0.784E+00 -.113E+01 0.208E-02 0.137E-02 0.140E-03
0.551E+02 -.161E+01 0.406E+02 -.568E+02 0.431E+01 -.378E+02 0.166E+01 -.270E+01 -.282E+01 -.408E-03 0.593E-03 -.947E-03
0.824E+02 0.511E+02 0.435E+02 -.835E+02 -.517E+02 -.431E+02 0.111E+01 0.552E+00 -.419E+00 -.401E-03 0.767E-03 -.876E-03
-.303E+02 -.225E+02 0.200E+02 0.305E+02 0.235E+02 -.193E+02 -.164E+00 -.954E+00 -.673E+00 0.188E-03 0.257E-04 -.932E-03
0.389E+02 -.953E+01 0.208E+02 -.414E+02 0.113E+02 -.178E+02 0.243E+01 -.175E+01 -.307E+01 -.320E-03 -.510E-03 -.147E-03
-.117E+03 -.443E+02 -.410E+01 0.119E+03 0.464E+02 0.401E+01 -.266E+01 -.212E+01 0.695E-01 0.330E-03 -.124E-03 -.435E-03
-.792E+02 0.188E+02 -.182E+02 0.803E+02 -.185E+02 0.179E+02 -.108E+01 -.259E+00 0.360E+00 -.209E-03 -.427E-03 -.921E-03
0.581E+02 0.920E+02 0.524E+00 -.587E+02 -.927E+02 -.126E+01 0.570E+00 0.760E+00 0.734E+00 -.715E-03 -.998E-04 -.104E-02
0.139E+03 0.961E+02 0.388E+02 -.141E+03 -.979E+02 -.389E+02 0.241E+01 0.176E+01 0.196E+00 -.545E-03 0.929E-03 -.704E-03
-.681E+01 0.751E+02 0.294E+01 0.925E+01 -.774E+02 -.563E+01 -.245E+01 0.225E+01 0.269E+01 -.183E-02 -.974E-04 -.556E-03
-.523E+02 0.446E+02 -.424E+02 0.535E+02 -.475E+02 0.395E+02 -.119E+01 0.289E+01 0.294E+01 -.310E-03 0.105E-03 -.647E-03
-.185E+02 0.112E+01 -.745E+02 0.155E+02 0.420E+01 0.766E+02 0.299E+01 -.533E+01 -.212E+01 -.206E-02 0.702E-03 0.234E-03
0.772E+02 0.652E+02 0.536E+02 -.789E+02 -.669E+02 -.551E+02 0.178E+01 0.163E+01 0.149E+01 -.880E-03 0.753E-03 0.502E-03
0.719E+02 0.622E+02 0.146E+02 -.740E+02 -.630E+02 -.149E+02 0.208E+01 0.820E+00 0.334E+00 -.123E-02 -.627E-03 0.268E-03
-.748E+02 0.336E+02 -.642E+02 0.780E+02 -.402E+02 0.629E+02 -.327E+01 0.659E+01 0.136E+01 -.196E-02 -.151E-02 -.241E-03
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.170E+01 -.118E+01 -.875E+00 -.134E-02 -.853E-03 -.452E-03
-.154E+03 -.237E+02 -.147E+03 0.157E+03 0.238E+02 0.148E+03 -.255E+01 -.101E+00 -.147E+01 -.136E-02 -.493E-03 -.333E-03
-.472E+02 -.545E+02 0.329E+02 0.442E+02 0.544E+02 -.368E+02 0.299E+01 0.148E+00 0.390E+01 -.106E-02 -.110E-02 -.448E-03
0.449E+00 -.715E+02 -.466E+02 0.211E+00 0.728E+02 0.486E+02 -.660E+00 -.123E+01 -.203E+01 -.140E-02 -.117E-02 0.405E-03
0.118E+03 0.904E+00 0.125E+02 -.120E+03 -.198E+01 -.117E+02 0.202E+01 0.108E+01 -.780E+00 -.672E-03 -.910E-03 -.332E-03
-.216E+02 0.832E+01 0.830E+02 0.253E+02 -.118E+02 -.794E+02 -.369E+01 0.348E+01 -.363E+01 -.683E-03 -.371E-03 -.213E-02
-.836E+02 -.708E+02 0.156E+03 0.852E+02 0.714E+02 -.158E+03 -.160E+01 -.603E+00 0.142E+01 -.107E-02 -.770E-03 -.177E-02
-.134E+03 -.561E+02 0.685E+02 0.138E+03 0.559E+02 -.686E+02 -.319E+01 0.161E+00 0.133E+00 -.121E-02 -.101E-02 -.903E-03
0.410E+02 -.239E+02 0.554E+02 -.416E+02 0.284E+02 -.579E+02 0.555E+00 -.440E+01 0.249E+01 0.267E-02 0.204E-03 -.431E-02
0.954E+01 -.263E+02 -.195E+02 -.102E+02 0.278E+02 0.195E+02 0.700E+00 -.151E+01 0.412E-01 0.780E-03 0.166E-03 -.124E-02
-.758E+02 0.743E+01 0.111E+03 0.759E+02 -.656E+01 -.112E+03 -.670E-01 -.889E+00 0.138E+01 0.312E-03 -.521E-03 -.737E-03
-.153E+02 -.258E+02 0.965E+02 0.129E+02 0.298E+02 -.981E+02 0.231E+01 -.402E+01 0.157E+01 0.130E-02 -.231E-02 -.234E-02
-.132E+03 0.542E+02 0.167E+03 0.132E+03 -.548E+02 -.169E+03 -.868E+00 0.601E+00 0.296E+01 0.785E-03 -.837E-03 0.384E-04
-.105E+03 0.534E+02 0.799E+02 0.106E+03 -.541E+02 -.806E+02 -.524E+00 0.724E+00 0.720E+00 0.205E-02 -.180E-02 0.789E-03
-.453E+02 -.289E+01 -.803E+02 0.455E+02 0.258E+01 0.811E+02 -.224E+00 0.318E+00 -.833E+00 0.129E-02 -.587E-03 0.117E-02
0.234E+02 -.375E+02 -.136E+03 -.250E+02 0.383E+02 0.138E+03 0.160E+01 -.884E+00 -.267E+01 0.789E-03 0.391E-03 -.232E-03
-.180E+02 0.208E+02 -.455E+02 0.203E+02 -.244E+02 0.466E+02 -.228E+01 0.361E+01 -.112E+01 0.263E-03 0.276E-03 0.548E-02
-.284E+02 0.709E+02 0.372E+02 0.309E+02 -.739E+02 -.348E+02 -.254E+01 0.304E+01 -.234E+01 0.309E-02 -.260E-02 0.980E-03
0.407E+02 -.335E+02 0.624E+02 -.438E+02 0.384E+02 -.647E+02 0.316E+01 -.491E+01 0.234E+01 0.146E-02 0.163E-03 0.110E-02
0.658E+02 0.831E+02 0.157E+03 -.665E+02 -.848E+02 -.158E+03 0.605E+00 0.165E+01 0.113E+01 0.363E-03 -.307E-02 -.237E-02
0.835E+02 0.477E+02 0.161E+03 -.845E+02 -.485E+02 -.162E+03 0.993E+00 0.850E+00 0.173E+01 0.957E-03 -.433E-02 -.217E-02
0.184E+02 0.140E+02 0.299E+02 -.141E+02 -.195E+02 -.286E+02 -.432E+01 0.551E+01 -.133E+01 0.346E-02 -.252E-02 0.164E-02
-.877E+01 -.110E+03 -.662E+02 0.908E+01 0.112E+03 0.675E+02 -.301E+00 -.192E+01 -.128E+01 0.409E-02 -.999E-06 0.406E-02
-.448E+02 -.961E+02 -.714E+02 0.457E+02 0.968E+02 0.728E+02 -.913E+00 -.702E+00 -.136E+01 0.293E-02 0.104E-02 0.334E-02
0.634E+02 -.428E+01 0.322E+02 -.674E+02 0.619E+01 -.386E+02 0.406E+01 -.190E+01 0.649E+01 -.118E-02 0.155E-02 -.201E-02
0.112E+03 -.488E+02 -.874E+02 -.114E+03 0.498E+02 0.893E+02 0.187E+01 -.100E+01 -.191E+01 -.602E-02 0.433E-02 0.504E-03
0.108E+03 -.740E+02 -.426E+02 -.109E+03 0.747E+02 0.423E+02 0.968E+00 -.688E+00 0.327E+00 -.468E-02 0.264E-02 0.125E-02
0.452E+02 -.430E+02 0.295E+02 -.465E+02 0.439E+02 -.313E+02 0.130E+01 -.846E+00 0.179E+01 -.222E-02 0.720E-03 -.155E-02
-.271E+02 0.451E+02 0.582E+02 0.267E+02 -.449E+02 -.593E+02 0.322E+00 -.215E+00 0.110E+01 0.232E-02 -.164E-02 -.417E-02
-.610E+02 0.710E+02 0.534E+02 0.621E+02 -.714E+02 -.547E+02 -.107E+01 0.453E+00 0.124E+01 0.299E-02 -.134E-02 -.575E-02
0.108E+03 0.549E+01 0.641E+02 -.113E+03 -.533E+01 -.655E+02 0.493E+01 -.158E+00 0.146E+01 -.258E-03 -.403E-04 0.206E-02
-.129E+03 0.351E+02 -.860E+01 0.138E+03 -.362E+02 0.756E+01 -.824E+01 0.113E+01 0.104E+01 -.191E-02 0.173E-02 0.111E-02
-.408E+02 0.391E+02 0.499E+02 0.426E+02 -.407E+02 -.529E+02 -.175E+01 0.163E+01 0.302E+01 -.117E-03 -.269E-02 -.189E-03
0.824E+02 -.722E+02 -.120E+03 -.835E+02 0.747E+02 0.125E+03 0.107E+01 -.248E+01 -.467E+01 0.314E-02 0.806E-03 -.962E-03
-.969E+02 -.141E+02 0.730E+02 0.100E+03 0.130E+02 -.754E+02 -.355E+01 0.107E+01 0.234E+01 -.149E-02 -.108E-02 -.291E-02
0.698E+02 0.256E+01 -.747E+02 -.681E+02 -.406E+01 0.768E+02 -.168E+01 0.149E+01 -.202E+01 -.549E-03 -.665E-03 0.240E-02
0.308E+02 0.627E+02 0.117E+03 -.325E+02 -.644E+02 -.121E+03 0.173E+01 0.176E+01 0.351E+01 0.746E-03 0.110E-02 -.590E-03
-.393E+00 0.215E+02 -.135E+03 0.813E+00 -.220E+02 0.141E+03 -.425E+00 0.490E+00 -.541E+01 -.227E-02 0.113E-02 0.309E-04
0.113E+02 0.897E+02 0.835E+02 -.144E+02 -.966E+02 -.859E+02 0.304E+01 0.693E+01 0.239E+01 0.229E-03 -.117E-02 -.250E-02
0.655E+02 -.278E+02 0.682E+02 -.666E+02 0.284E+02 -.699E+02 0.108E+01 -.612E+00 0.173E+01 0.246E-02 -.195E-02 0.330E-02
0.134E+03 0.856E+01 0.206E+02 -.158E+03 -.236E+02 0.937E+01 0.247E+02 0.150E+02 -.300E+02 -.228E-02 0.270E-03 -.993E-03
0.628E+02 0.173E+03 -.167E+03 -.823E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.533E-03 -.511E-03 0.261E-03
0.722E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.959E-03 0.717E-03 0.260E-02
-.268E+02 0.284E+03 -.140E+03 0.358E+02 -.327E+03 0.175E+03 -.901E+01 0.433E+02 -.346E+02 -.421E-02 0.874E-03 0.180E-02
-.170E+03 -.276E+03 0.221E+02 0.184E+03 0.329E+03 -.296E+02 -.140E+02 -.534E+02 0.750E+01 -.286E-02 -.378E-03 0.530E-03
-.640E+02 -.228E+02 0.104E+03 0.842E+02 0.351E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.784E-03 -.438E-03 0.308E-02
-.102E+03 0.248E+03 -.119E+03 0.130E+03 -.295E+03 0.135E+03 -.275E+02 0.473E+02 -.162E+02 0.345E-03 -.221E-02 0.129E-02
0.158E+03 -.627E+02 0.177E+03 -.196E+03 0.793E+02 -.213E+03 0.381E+02 -.166E+02 0.362E+02 -.107E-02 -.203E-03 -.577E-03
-.117E+03 0.814E+02 -.250E+03 0.158E+03 -.990E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.265E-02 0.101E-02 -.110E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.246E+03 0.912E+02 0.329E+02 -.441E+02 0.920E+01 0.450E-02 -.952E-03 -.115E-02
-.156E+03 -.259E+02 -.142E+03 0.187E+03 0.181E+02 0.170E+03 -.312E+02 0.783E+01 -.278E+02 0.286E-02 0.108E-03 -.166E-02
-.241E+02 0.216E+03 0.101E+02 -.246E+01 -.262E+03 -.200E+02 0.266E+02 0.462E+02 0.986E+01 0.281E-02 0.111E-02 -.649E-03
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.389E+02 -.345E+02 0.227E+02 -.200E-02 0.389E-03 -.181E-03
0.345E+03 0.132E+03 0.800E+01 -.395E+03 -.152E+03 0.167E+01 0.502E+02 0.199E+02 -.967E+01 0.251E-02 0.671E-03 0.203E-02
-.252E+03 -.100E+03 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.406E+01 -.409E+02 -.334E-02 -.207E-02 -.302E-03
-.213E+03 -.564E+02 -.193E+03 0.234E+03 0.825E+02 0.218E+03 -.211E+02 -.262E+02 -.249E+02 -.417E-02 0.721E-04 -.450E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.123E-02 0.296E-02 -.174E-03
-.111E+03 -.665E+02 0.196E+03 0.155E+03 0.918E+02 -.216E+03 -.440E+02 -.254E+02 0.199E+02 0.287E-03 -.194E-02 0.461E-03
0.218E+03 0.159E+03 0.155E+02 -.269E+03 -.178E+03 -.624E+01 0.506E+02 0.186E+02 -.931E+01 -.142E-02 0.129E-02 -.436E-04
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 0.107E-02 0.159E-02 -.589E-03
0.113E+03 -.982E+02 -.967E+02 -.121E+03 0.126E+03 0.130E+03 0.836E+01 -.277E+02 -.331E+02 0.150E-02 0.758E-03 0.533E-02
0.218E+03 0.526E+02 -.136E+03 -.243E+03 -.631E+02 0.181E+03 0.254E+02 0.104E+02 -.455E+02 0.254E-02 0.586E-03 -.850E-03
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.371E+02 -.100E-02 -.215E-02 -.214E-02
0.882E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.197E-02 -.711E-03 0.285E-02
-.104E+02 0.830E+02 0.275E+03 0.172E+02 -.826E+02 -.331E+03 -.682E+01 -.453E+00 0.559E+02 0.459E-02 -.986E-03 -.353E-02
-.104E+02 -.423E+02 0.214E+01 0.106E+02 0.478E+02 -.442E+01 -.211E+00 -.556E+01 0.227E+01 -.503E-03 0.226E-03 0.232E-03
-.432E+01 0.563E+02 -.475E+02 0.380E+01 -.617E+02 0.499E+02 0.512E+00 0.535E+01 -.245E+01 -.517E-03 0.176E-03 -.188E-04
-.423E+02 -.141E+02 0.545E+02 0.458E+02 0.156E+02 -.591E+02 -.340E+01 -.146E+01 0.456E+01 -.448E-03 -.368E-03 0.100E-03
-.243E+02 -.425E+02 0.187E+02 0.281E+02 0.469E+02 -.182E+02 -.385E+01 -.440E+01 -.438E+00 -.768E-03 -.733E-03 0.302E-03
0.608E+02 0.205E+02 -.199E+02 -.644E+02 -.216E+02 0.243E+02 0.362E+01 0.113E+01 -.436E+01 -.363E-03 -.247E-03 -.341E-03
0.564E+02 0.469E+02 -.270E+01 -.603E+02 -.512E+02 0.215E+01 0.393E+01 0.427E+01 0.543E+00 -.329E-03 -.202E-04 -.220E-03
-.347E+02 0.258E+02 0.194E+02 0.383E+02 -.301E+02 -.212E+02 -.362E+01 0.431E+01 0.180E+01 0.282E-04 -.231E-03 0.321E-03
-.640E+02 -.495E+01 -.134E+01 0.698E+02 0.514E+01 0.190E+01 -.585E+01 -.186E+00 -.558E+00 0.298E-04 -.174E-03 0.200E-03
0.289E+02 -.351E+02 -.114E+02 -.322E+02 0.393E+02 0.136E+02 0.336E+01 -.420E+01 -.227E+01 -.165E-03 -.306E-03 -.142E-03
0.441E+02 0.110E+01 0.174E+02 -.498E+02 -.192E+01 -.174E+02 0.579E+01 0.824E+00 0.132E-01 -.284E-03 -.893E-04 0.468E-04
0.399E+02 -.228E+02 0.227E+01 -.440E+02 0.261E+02 -.482E+01 0.416E+01 -.336E+01 0.254E+01 -.179E-04 0.260E-03 -.910E-04
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.427E+01 0.329E+01 -.252E+01 0.596E-03 -.774E-04 0.367E-04
-.240E+01 0.381E+02 -.615E+02 0.252E+01 -.426E+02 0.655E+02 -.124E+00 0.451E+01 -.397E+01 0.357E-03 0.159E-03 -.275E-03
-.431E+02 0.233E+02 -.558E+02 0.472E+02 -.236E+02 0.600E+02 -.407E+01 0.248E+00 -.416E+01 0.531E-04 0.610E-03 -.717E-03
0.323E+02 -.249E+02 0.331E+02 -.326E+02 0.296E+02 -.369E+02 0.272E+00 -.470E+01 0.371E+01 0.472E-03 -.278E-03 0.454E-03
0.403E+02 -.271E+02 0.348E+02 -.447E+02 0.277E+02 -.388E+02 0.436E+01 -.585E+00 0.394E+01 0.490E-03 -.134E-03 0.177E-03
-.561E+02 0.215E+01 0.157E+02 0.604E+02 -.353E+01 -.194E+02 -.434E+01 0.138E+01 0.369E+01 -.103E-02 -.255E-03 0.660E-04
-.711E+02 -.908E+01 -.117E+02 0.767E+02 0.928E+01 0.134E+02 -.561E+01 -.203E+00 -.165E+01 -.819E-03 -.366E-03 -.736E-04
0.452E+02 -.286E+02 -.233E+02 -.495E+02 0.302E+02 0.268E+02 0.432E+01 -.158E+01 -.356E+01 0.942E-03 0.597E-04 -.300E-03
0.751E+02 -.192E+01 0.973E+01 -.807E+02 0.154E+01 -.114E+02 0.559E+01 0.374E+00 0.167E+01 0.116E-02 -.216E-03 -.688E-03
-.519E+02 -.367E+02 0.302E+02 0.566E+02 0.403E+02 -.305E+02 -.469E+01 -.361E+01 0.272E+00 -.416E-03 0.980E-04 -.312E-04
0.483E+02 0.329E+02 -.625E+01 -.530E+02 -.365E+02 0.649E+01 0.467E+01 0.363E+01 -.245E+00 0.154E-03 -.834E-04 0.822E-04
0.654E+02 0.181E+02 0.124E+02 -.696E+02 -.202E+02 -.162E+02 0.417E+01 0.218E+01 0.374E+01 0.850E-03 0.432E-04 0.201E-03
0.653E+02 0.122E+02 -.874E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.228E+00 -.155E+01 0.122E-02 0.178E-03 -.291E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 -.295E-03 -.773E-04 0.469E-05
-.711E+02 -.821E+01 -.314E+02 0.768E+02 0.796E+01 0.301E+02 -.576E+01 0.246E+00 0.133E+01 -.704E-03 -.171E-03 -.681E-04
0.119E+02 -.689E+01 0.421E+02 -.112E+02 0.717E+01 -.480E+02 -.724E+00 -.283E+00 0.589E+01 0.824E-03 0.781E-04 0.189E-03
0.484E+02 -.340E+02 0.470E+02 -.522E+02 0.368E+02 -.504E+02 0.385E+01 -.283E+01 0.331E+01 0.574E-03 0.223E-03 0.139E-03
-.185E+01 0.146E+02 -.592E+02 0.140E+01 -.144E+02 0.649E+02 0.445E+00 -.224E+00 -.569E+01 0.404E-03 0.141E-03 -.126E-03
-.374E+02 0.287E+02 -.381E+02 0.414E+02 -.313E+02 0.413E+02 -.399E+01 0.267E+01 -.319E+01 0.477E-03 0.265E-03 0.136E-03
-.403E+02 -.250E+02 -.961E+01 0.450E+02 0.286E+02 0.970E+01 -.473E+01 -.359E+01 -.955E-01 0.361E-03 0.891E-04 0.337E-04
0.556E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.337E+01 0.102E+00 -.176E-03 0.180E-03 -.173E-03
0.414E+02 0.309E+02 0.387E+02 -.446E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 -.545E-05 0.403E-03 0.172E-03
0.479E+02 0.295E+02 0.112E+02 -.538E+02 -.295E+02 -.120E+02 0.589E+01 0.333E-01 0.820E+00 -.189E-03 0.141E-03 0.297E-03
-.457E+02 -.329E+02 -.478E+02 0.485E+02 0.371E+02 0.506E+02 -.282E+01 -.425E+01 -.280E+01 -.348E-03 -.120E-03 -.246E-03
-.680E+02 -.669E+01 -.524E+02 0.738E+02 0.601E+01 0.539E+02 -.576E+01 0.684E+00 -.154E+01 -.943E-04 0.158E-03 0.486E-04
0.615E+01 -.262E+02 -.578E+02 -.784E+01 0.278E+02 0.629E+02 0.170E+01 -.164E+01 -.519E+01 -.596E-03 -.176E-03 0.290E-03
0.732E+02 0.114E+02 -.256E+00 -.789E+02 -.122E+02 0.140E+01 0.572E+01 0.797E+00 -.114E+01 0.644E-04 -.274E-03 -.731E-05
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.704E+02 -.151E+01 -.249E+01 0.515E+01 -.420E-03 -.125E-03 -.368E-03
-.410E+02 -.187E+02 0.139E+02 0.468E+02 0.198E+02 -.149E+02 -.577E+01 -.112E+01 0.989E+00 -.463E-03 -.920E-04 -.764E-04
-.404E+02 0.217E+02 0.635E+02 0.427E+02 -.231E+02 -.688E+02 -.230E+01 0.135E+01 0.525E+01 0.177E-03 -.195E-03 0.100E-03
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.104E-03 0.293E-03 -.694E-04
0.229E+02 0.498E+02 0.552E+02 -.230E+02 -.548E+02 -.581E+02 0.598E-01 0.503E+01 0.300E+01 0.686E-04 -.682E-03 -.517E-03
0.382E+02 0.217E+02 0.613E+02 -.417E+02 -.223E+02 -.659E+02 0.354E+01 0.619E+00 0.462E+01 -.871E-04 -.115E-02 -.771E-03
-.704E-01 -.462E+02 -.372E+02 -.360E-01 0.512E+02 0.402E+02 0.107E+00 -.506E+01 -.296E+01 0.724E-03 0.364E-03 0.791E-03
-.276E+02 -.338E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.335E+01 -.465E+00 -.477E+01 0.508E-03 -.664E-04 0.448E-03
0.378E+02 -.162E+02 -.446E+02 -.398E+02 0.176E+02 0.500E+02 0.208E+01 -.137E+01 -.534E+01 -.114E-02 0.681E-03 0.682E-03
0.438E+02 -.295E+02 -.179E+02 -.486E+02 0.326E+02 0.183E+02 0.483E+01 -.310E+01 -.422E+00 -.698E-03 0.232E-03 0.213E-03
-.142E+02 0.262E+02 0.247E+02 0.164E+02 -.277E+02 -.297E+02 -.220E+01 0.152E+01 0.507E+01 0.586E-03 -.305E-03 -.680E-03
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.469E+00 0.118E-02 -.429E-03 -.963E-03
0.559E+02 0.242E+01 0.320E+02 -.615E+02 -.428E+01 -.363E+02 0.556E+01 0.185E+01 0.433E+01 0.124E-03 0.285E-03 0.596E-03
0.932E+01 -.178E+02 0.174E+02 -.122E+02 0.196E+02 -.223E+02 0.292E+01 -.181E+01 0.486E+01 -.699E-03 0.247E-03 -.841E-03
-----------------------------------------------------------------------------------------------
0.838E+01 0.485E+01 0.608E+02 0.115E-11 0.455E-12 -.572E-12 -.842E+01 -.487E+01 -.608E+02 0.141E-01 -.157E-01 -.119E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60834 6.01720 11.88955 -0.000441 0.012051 -0.007443
0.30070 6.71890 12.49062 -0.004112 -0.005347 -0.001199
0.38517 7.99402 11.91277 0.000972 -0.014087 0.004073
12.77741 8.10754 10.88026 0.000431 -0.008960 0.006979
1.30653 8.93875 12.34924 0.003280 -0.012772 0.008164
2.11920 8.52395 13.39757 0.006911 0.004691 0.010648
2.04655 7.20737 0.48906 -0.001544 0.009677 -0.008535
1.14131 6.25279 0.04051 0.005228 0.014550 0.001556
2.89558 7.18023 1.70787 -0.002786 0.004764 0.002679
3.01238 9.32326 0.76732 0.003821 -0.016238 0.012428
3.65464 9.07962 3.13656 0.006619 -0.000846 -0.016865
4.59162 10.10133 3.27483 0.001995 0.004216 0.008096
4.67949 10.81725 4.46988 -0.003352 0.006154 0.012330
3.82300 10.49164 5.51976 0.008399 0.009917 -0.002719
2.89255 9.45215 5.38975 -0.003398 0.011295 0.016400
2.80859 8.74667 4.20332 -0.002527 0.002018 0.000128
4.46913 12.29731 7.04151 -0.000205 -0.003684 0.000130
5.85757 12.39951 7.07817 -0.005168 0.001323 -0.000103
6.43724 0.05534 7.62705 0.006249 -0.003873 -0.001445
5.62702 1.06169 8.15583 0.005157 -0.001908 -0.002377
4.23472 0.96595 8.07649 -0.009568 0.000022 0.004020
3.66219 13.31729 7.53382 -0.008734 -0.007613 -0.004387
7.18112 2.08599 9.85489 0.000631 0.000758 0.003261
7.30126 3.45660 10.42397 0.002018 0.000511 0.007979
6.34128 4.27021 9.81437 0.001199 0.004038 0.001978
5.65406 3.47232 8.77666 0.001713 -0.008713 0.000430
6.13590 5.60070 10.16757 0.019135 -0.003419 0.012944
7.01039 6.08364 11.13331 0.002729 0.012130 0.003748
7.99045 5.27768 11.71838 -0.001332 0.003538 0.001524
8.16042 3.93312 11.40820 -0.008295 0.012559 -0.002052
8.84365 6.13124 12.57303 -0.001100 -0.002439 -0.009777
7.20246 7.47678 11.62003 0.004162 -0.007763 -0.009868
9.26325 8.59034 12.57025 -0.009511 -0.003129 -0.005577
10.26330 8.49807 0.07669 0.000520 0.004112 -0.001318
11.25295 9.47131 0.11218 0.002423 0.007586 -0.004860
11.22551 10.56160 12.67646 -0.007438 -0.004480 0.000794
10.19276 10.66465 11.74408 0.015408 0.006561 0.000108
9.21335 9.67851 11.68403 0.015031 -0.003810 0.006936
12.58124 11.97086 0.45987 0.004733 -0.006591 0.005907
0.45029 12.10396 0.83574 -0.008216 0.000004 -0.000695
0.76864 12.50558 2.13926 0.002580 -0.005668 -0.006122
13.20916 12.80757 3.03165 0.005754 -0.001820 -0.001146
11.87559 12.78179 2.60052 0.001457 -0.003924 -0.002506
11.55668 12.34939 1.32947 -0.005929 0.003632 -0.001236
12.55486 12.33551 5.32828 0.007315 0.004616 -0.002980
12.60878 13.05475 6.60656 -0.000401 -0.008054 -0.007459
0.19291 0.50299 6.50511 -0.005550 -0.008826 0.012542
0.67644 0.54883 5.08040 0.004108 -0.001820 -0.004283
0.61498 1.19298 7.63918 0.000634 -0.002856 0.006127
13.31878 0.98898 8.79097 0.000580 0.012351 0.010838
12.15288 0.22836 8.76733 0.006692 -0.012320 -0.007560
11.78647 12.91539 7.71288 -0.002678 0.003230 0.004660
11.45681 0.33649 10.06163 0.002127 -0.000832 -0.007188
0.05097 1.51294 10.20798 -0.003949 -0.020657 -0.007366
11.92144 1.50036 12.22164 0.000224 -0.005473 -0.006474
10.57127 1.51523 12.61963 0.003264 0.001889 0.003484
10.20627 1.93164 0.41717 -0.005009 -0.001568 -0.005029
11.17696 2.39926 1.30451 -0.003812 0.001897 0.002085
12.52253 2.36246 0.93055 -0.000932 -0.000509 0.000725
12.89511 1.92177 13.14652 0.005749 0.000186 0.004140
9.78265 3.39611 3.06755 -0.011105 0.005574 0.002699
8.83004 4.03965 2.26991 -0.004382 0.001430 0.006808
7.76678 4.72420 2.86659 0.003914 -0.006344 -0.004146
7.64224 4.76862 4.25378 -0.005619 -0.000281 -0.006070
8.58953 4.10682 5.04845 -0.004431 0.004667 -0.005287
9.64778 3.42140 4.46440 0.004141 -0.002096 -0.001653
5.40630 5.39583 5.42238 0.001685 -0.004784 -0.003979
5.13240 6.53626 6.37204 0.000283 -0.011091 -0.016498
6.24335 7.38793 6.36370 0.003287 0.002493 -0.004656
7.18662 6.89874 5.33532 0.008842 0.012078 0.000672
6.39133 8.46847 7.23047 0.005383 -0.008929 -0.012634
5.32155 8.67828 8.08815 -0.000606 -0.004296 0.002243
4.16623 7.89517 8.04771 -0.002059 -0.004791 -0.005294
4.03884 6.79184 7.20051 0.003958 -0.000275 -0.000752
3.16577 8.51997 8.95898 -0.012596 -0.003760 0.003959
5.12510 9.77762 9.06276 -0.005406 0.005351 0.008941
3.06297 10.80848 10.03532 -0.006804 -0.010549 -0.007601
1.69888 10.96365 9.76524 0.004190 -0.001228 -0.001312
1.03064 12.13140 10.12283 -0.004335 0.006584 0.001227
1.73523 13.20913 10.66695 -0.002651 0.002000 0.006076
3.06564 13.01161 11.05148 0.003858 -0.009380 0.002645
3.72179 11.81500 10.76239 0.002855 -0.003213 0.001037
1.49689 3.66523 10.06228 0.004674 0.007073 0.002458
0.09841 3.08603 10.21759 -0.001301 0.006563 -0.002527
12.57078 3.61105 9.23240 -0.007230 0.006471 -0.005964
12.96737 4.31972 8.15002 -0.003954 -0.001809 -0.002240
0.90466 4.54607 7.86992 0.006865 -0.002076 0.000531
1.86227 4.20530 8.76231 -0.001962 -0.002668 -0.011204
11.08219 5.88260 7.94485 -0.003505 0.013724 -0.008742
10.87381 7.00986 7.03182 0.002023 0.003001 0.002038
11.51529 6.72578 5.81739 0.008482 -0.012822 -0.002611
12.30059 5.47917 5.99974 0.000465 -0.005397 0.003202
11.39014 7.55356 4.70477 0.008988 -0.004577 -0.015262
10.63574 8.70121 4.92413 -0.004985 -0.007275 0.005703
10.11611 9.03174 6.17773 -0.005243 0.007090 -0.001742
10.19326 8.19332 7.27684 -0.003098 -0.008209 0.015276
9.33826 10.27909 6.05687 -0.006246 0.004502 -0.002972
10.10050 9.68535 3.94827 -0.000870 -0.002436 0.002437
8.61677 11.71103 4.17601 -0.004152 -0.001486 0.001635
7.82014 11.59745 3.03279 -0.006006 0.001842 -0.002501
7.02499 12.66881 2.62596 -0.008233 0.000020 -0.012096
7.03096 0.38442 3.33995 -0.003835 0.008848 0.008581
7.87136 0.51073 4.45129 0.007241 -0.005619 0.000984
8.66551 12.92033 4.88089 0.000303 0.001002 0.006141
5.58053 1.73882 1.94593 0.001589 0.008663 0.004489
4.39263 2.46732 2.05241 -0.001573 0.001661 -0.011772
3.74910 2.87523 0.88694 0.000362 -0.001042 -0.001689
4.27081 2.58364 13.10200 -0.001738 0.001731 -0.005725
5.45523 1.85221 13.02030 0.002483 -0.004346 -0.004767
6.13044 1.42026 0.70222 0.002049 -0.003701 0.005008
12.06659 6.91030 10.97389 0.000208 -0.000564 -0.006263
3.39271 8.50031 1.86382 -0.004241 -0.007323 0.001466
6.18635 2.17176 8.84551 0.006923 0.001573 0.003052
8.40554 7.46857 12.37195 0.002010 0.002206 0.004793
13.38809 13.02763 4.43030 0.006393 0.009404 -0.004238
12.28317 1.07670 10.90746 -0.015303 -0.007819 -0.001617
6.71921 5.64685 4.91490 0.002775 -0.000174 -0.005693
3.76751 9.68635 9.49699 -0.007512 0.003552 0.006855
12.04549 5.04557 7.34541 0.000513 -0.002589 0.006476
9.31242 10.59441 4.69465 0.002837 -0.008673 0.003423
3.78516 11.12490 6.73762 0.005256 0.002587 0.002912
12.18732 4.89332 12.13162 0.002821 0.001880 0.000808
12.53440 9.01345 10.09525 -0.006628 -0.011090 0.002041
3.09629 6.25172 2.47587 -0.001779 0.008256 0.000187
3.32035 10.49595 0.62403 -0.003364 -0.008010 0.002365
12.25546 11.50631 12.67532 0.001617 0.002020 -0.003903
7.76193 1.07129 10.19912 -0.007579 -0.004559 0.000696
4.79678 3.84798 7.98874 0.000932 0.000893 -0.008365
9.76273 5.76921 13.29011 -0.001253 0.010328 -0.001580
6.48851 8.44611 11.41113 0.005373 0.001650 -0.001412
10.92850 2.77913 2.61655 -0.001211 0.000734 -0.008697
11.94485 11.30148 5.09091 -0.004383 -0.000911 0.002566
1.50903 1.28000 4.57650 0.003591 0.001842 -0.003696
10.34407 13.34984 10.34190 0.001328 -0.001033 0.006190
2.25978 3.74368 11.03183 -0.000709 -0.005665 -0.009685
1.23512 1.02621 10.84503 -0.012516 0.013104 -0.003150
4.70474 4.44990 5.13073 0.000256 0.000717 -0.001612
8.18192 7.45918 4.89685 -0.003626 -0.013677 -0.002029
2.02722 8.11950 9.17291 -0.001280 -0.001540 0.001161
5.93865 10.61629 9.40347 -0.004109 0.003398 -0.002350
6.20235 1.45557 3.14865 0.005393 0.002347 -0.000272
10.53554 5.67771 9.02716 -0.006846 -0.000139 0.010592
13.04959 4.91659 5.22039 -0.009359 0.004445 0.000259
8.78015 10.89418 6.96239 0.007280 -0.005591 0.002981
10.23807 9.70492 2.74001 0.002014 0.000493 -0.008408
1.34702 9.94642 11.94244 0.000050 0.006382 -0.005024
1.04814 5.26596 0.49411 -0.003690 -0.004992 0.007294
5.22879 10.36599 2.43420 0.008293 0.003795 -0.010710
5.39275 11.63391 4.56233 0.003214 0.007610 0.003947
2.21504 9.23577 6.21610 -0.002069 0.012741 0.007763
2.06796 7.95484 4.09254 -0.003453 0.008071 -0.002562
6.50353 11.59600 6.73089 -0.004953 0.004946 -0.000332
7.52060 0.10935 7.71924 0.007909 0.005884 0.003757
3.60796 1.74422 8.50583 0.007667 0.000945 0.001004
2.58478 13.17359 7.52741 -0.001193 0.002828 -0.004295
5.37341 6.21952 9.69785 -0.002012 0.003427 -0.008473
8.93781 3.32512 11.87031 0.004824 -0.005892 0.004390
10.28396 7.68730 0.79632 -0.002085 -0.008847 0.008799
12.02596 9.42498 0.87764 -0.000214 0.002736 0.002903
10.15018 11.51360 11.06492 0.008301 0.007070 -0.004556
8.41462 9.76733 10.94842 0.006162 -0.001985 -0.002798
1.24855 11.84476 0.14007 -0.003469 -0.001220 0.005534
1.81157 12.54109 2.45523 0.003310 -0.001385 0.010927
11.07792 13.07782 3.28100 -0.004372 0.000082 0.003731
10.51708 12.28113 1.01234 0.002122 -0.002643 -0.000399
1.48016 1.85378 7.60601 -0.001523 -0.007825 0.004025
10.92509 12.24593 7.74740 -0.006112 0.004801 -0.005413
9.80378 1.14025 11.94494 0.002846 -0.001057 -0.004652
9.15794 1.89397 0.71187 -0.001816 -0.000129 0.000012
13.28278 2.68200 1.64530 -0.007771 -0.001709 0.003206
0.48267 1.88184 12.89295 0.004655 -0.003453 0.001194
8.95400 4.07380 1.19088 -0.001064 0.000593 0.000835
7.04837 5.25844 2.24335 -0.009667 0.003240 -0.000512
8.50415 4.15337 6.13657 -0.000769 0.001989 -0.000393
10.39795 2.91723 5.07554 0.005958 0.000193 -0.004912
7.26646 9.11797 7.23939 -0.004336 -0.000891 -0.000098
3.14204 6.17654 7.18285 -0.001523 -0.001260 -0.003893
1.12303 10.16378 9.30681 0.000324 0.003555 -0.001592
13.43164 12.15500 9.96484 -0.003902 0.003720 -0.002334
3.59629 0.34062 11.53580 -0.008713 -0.002872 -0.004798
4.76139 11.69312 11.05319 0.007758 0.002136 0.002182
13.23983 3.38163 11.22892 0.002129 0.011550 -0.000479
11.51407 3.44473 9.43893 0.015249 -0.000858 -0.001389
1.17524 5.02447 6.92811 -0.000165 -0.007890 -0.000546
2.91406 4.42270 8.58271 0.006439 -0.001035 -0.006364
11.82002 7.30384 3.73395 -0.004133 0.002354 0.005734
9.74249 8.43728 8.23934 0.005178 -0.003613 -0.002066
7.79730 10.65907 2.47858 -0.001390 0.009947 0.011112
6.36652 12.55565 1.76588 0.005983 -0.003026 0.005392
7.85734 1.44661 5.00628 0.001902 -0.001718 -0.005083
9.29863 13.00974 5.76110 -0.000507 0.014835 0.008405
4.00682 2.71756 3.04169 0.003782 0.004803 0.001807
2.83098 3.45963 0.96285 -0.005068 0.002090 0.007273
5.87186 1.57279 12.05212 -0.008244 -0.000912 0.008274
7.06779 0.87096 0.62523 -0.002352 0.001644 -0.002733
11.28508 6.65647 10.36091 0.005102 -0.008976 0.004715
3.74990 2.90483 12.20229 -0.005669 -0.000020 0.003965
-----------------------------------------------------------------------------------
total drift: -0.029016 -0.037464 0.036042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4935608947 eV
energy without entropy= -1428.5426075058 energy(sigma->0) = -1428.50990977
d Force = 0.3531692E-03[ 0.245E-03, 0.462E-03] d Energy = 0.3873463E-03-0.342E-04
d Force =-0.5025055E+00[-0.503E+00,-0.502E+00] d Ewald =-0.5025057E+00 0.240E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000387 1 .order -0.000353 -0.000462 -0.000245
(g-gl).g = 0.213E-02 g.g = 0.205E-02 gl.gl = 0.197E-02
g(Force) = 0.205E-02 g(Stress)= 0.000E+00 ortho =-0.117E-04
gamma = 1.08269
trial = 0.22661
opt step = 0.48244 (harmonic = 0.48244) maximal distance =0.00264560
next E = -1428.493665 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4118558E-04 (-0.1329671E-01)
number of electron 692.0000047 magnetization
augmentation part 29.5088643 magnetization
free energy = -0.142849351948E+04 energy without entropy= -0.142854242088E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2288657E-03 (-0.2908538E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5086143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
0.9252
free energy = -0.142849374835E+04 energy without entropy= -0.142854269477E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1620584E-04 (-0.7572509E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5086338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
0.9451 1.9394
free energy = -0.142849373214E+04 energy without entropy= -0.142854260425E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1450535E-06 (-0.4398608E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5086338 magnetization
free energy = -0.142849373229E+04 energy without entropy= -0.142854262317E+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 -57.1271 2 -55.2151 3 -55.2322 4 -57.1471 5 -55.0740
6 -55.2799 7 -55.2980 8 -55.1826 9 -57.2197 10 -57.2410
11 -55.3340 12 -54.4165 13 -54.2994 14 -55.8525 15 -54.3547
16 -54.4701 17 -55.6658 18 -54.2425 19 -54.3408 20 -55.3875
21 -54.3937 22 -54.2297 23 -57.4063 24 -55.5161 25 -55.5141
26 -57.4515 27 -55.4171 28 -55.5230 29 -55.4870 30 -55.3339
31 -57.3830 32 -57.4327 33 -55.3053 34 -54.1091 35 -54.0605
36 -55.4198 37 -53.8693 38 -54.1312 39 -55.5625 40 -54.1282
41 -54.2963 42 -55.2457 43 -54.2553 44 -54.1134 45 -57.2943
46 -55.3203 47 -55.4025 48 -57.2894 49 -55.2711 50 -55.4755
51 -55.2409 52 -55.1867 53 -56.9285 54 -57.4863 55 -55.3652
56 -54.1955 57 -54.2832 58 -55.6923 59 -54.1690 60 -54.2633
61 -55.9730 62 -54.3763 63 -54.5516 64 -55.3972 65 -54.6575
66 -54.5004 67 -57.2070 68 -55.3795 69 -55.3771 70 -57.2672
71 -55.2180 72 -55.3216 73 -55.3676 74 -55.3001 75 -57.3071
76 -57.1591 77 -55.2940 78 -54.1570 79 -54.2116 80 -55.7388
81 -54.1255 82 -54.1732 83 -56.4370 84 -55.0110 85 -55.0087
86 -56.0228 87 -55.1701 88 -54.6058 89 -57.8509 90 -55.5851
91 -55.5912 92 -57.7045 93 -55.3979 94 -55.4255 95 -55.4079
96 -55.3877 97 -57.3349 98 -57.2760 99 -55.4328 100 -54.5313
101 -54.4182 102 -55.8495 103 -54.3024 104 -54.5059 105 -55.4528
106 -53.7810 107 -53.8408 108 -53.6383 109 -53.9701 110 -54.0379
111 -70.2505 112 -70.5951 113 -70.8929 114 -70.8521 115 -70.6736
116 -70.5505 117 -70.5811 118 -70.6783 119 -71.1699 120 -70.7830
121 -77.2438 122 -75.8194 123 -75.7925 124 -75.9205 125 -75.9787
126 -76.8474 127 -76.0780 128 -76.1728 129 -76.1250 130 -76.1369
131 -77.2898 132 -76.0750 133 -75.9249 134 -75.5116 135 -75.7449
136 -77.1800 137 -75.8383 138 -76.0042 139 -75.9935 140 -75.8678
141 -77.1241 142 -76.6742 143 -76.4297 144 -76.0522 145 -75.9675
146 -37.9400 147 -38.0926 148 -37.6061 149 -37.6121 150 -37.7322
151 -37.7455 152 -37.4595 153 -37.4894 154 -37.7306 155 -37.6291
156 -38.3940 157 -38.1984 158 -37.2723 159 -37.3972 160 -36.9426
161 -37.2645 162 -37.3150 163 -37.4058 164 -37.5628 165 -37.4202
166 -38.2680 167 -38.1025 168 -37.2299 169 -37.7064 170 -37.3966
171 -37.4232 172 -37.6091 173 -37.7098 174 -38.0184 175 -37.8495
176 -38.1581 177 -38.2523 178 -37.2552 179 -37.6602 180 -37.3595
181 -37.1893 182 -37.8558 183 -38.0881 184 -38.1720 185 -37.7302
186 -38.3123 187 -38.3487 188 -37.6896 189 -37.7318 190 -37.5879
191 -37.8024 192 -36.8783 193 -37.0368 194 -37.3261 195 -37.5694
196 -39.8298 197 -36.7978
E-fermi : -0.3766 XC(G=0): -7.3707 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9682 2.00000
2 -22.6536 2.00000
3 -22.6307 2.00000
4 -22.6052 2.00000
5 -22.5953 2.00000
6 -22.5550 2.00000
7 -22.5530 2.00000
8 -22.5185 2.00000
9 -22.4443 2.00000
10 -22.4228 2.00000
11 -22.3810 2.00000
12 -22.3693 2.00000
13 -22.3312 2.00000
14 -22.2617 2.00000
15 -22.1978 2.00000
16 -22.0819 2.00000
17 -22.0648 2.00000
18 -21.9595 2.00000
19 -21.9111 2.00000
20 -21.8668 2.00000
21 -21.8615 2.00000
22 -21.8462 2.00000
23 -21.7748 2.00000
24 -21.7136 2.00000
25 -21.4808 2.00000
26 -20.2613 2.00000
27 -19.9299 2.00000
28 -19.8631 2.00000
29 -19.8604 2.00000
30 -19.7485 2.00000
31 -19.7098 2.00000
32 -19.7037 2.00000
33 -19.6748 2.00000
34 -19.6322 2.00000
35 -19.3559 2.00000
36 -18.1500 2.00000
37 -18.0781 2.00000
38 -17.9494 2.00000
39 -17.9141 2.00000
40 -17.7255 2.00000
41 -17.2664 2.00000
42 -17.1117 2.00000
43 -17.0936 2.00000
44 -16.9579 2.00000
45 -16.8818 2.00000
46 -16.8232 2.00000
47 -16.7468 2.00000
48 -16.6681 2.00000
49 -16.5690 2.00000
50 -16.3892 2.00000
51 -16.0042 2.00000
52 -15.9322 2.00000
53 -15.8390 2.00000
54 -15.7314 2.00000
55 -15.5966 2.00000
56 -15.3419 2.00000
57 -15.2600 2.00000
58 -15.2279 2.00000
59 -15.0514 2.00000
60 -14.9838 2.00000
61 -14.9669 2.00000
62 -14.7625 2.00000
63 -14.7329 2.00000
64 -14.7015 2.00000
65 -14.4008 2.00000
66 -14.3212 2.00000
67 -14.2692 2.00000
68 -14.1976 2.00000
69 -14.1760 2.00000
70 -14.1531 2.00000
71 -14.0625 2.00000
72 -14.0076 2.00000
73 -13.9638 2.00000
74 -13.9518 2.00000
75 -13.9052 2.00000
76 -13.8464 2.00000
77 -13.6927 2.00000
78 -13.6305 2.00000
79 -13.4707 2.00000
80 -13.3649 2.00000
81 -13.0210 2.00000
82 -12.8987 2.00000
83 -12.8685 2.00000
84 -12.7609 2.00000
85 -12.6385 2.00000
86 -12.5412 2.00000
87 -12.5280 2.00000
88 -12.4839 2.00000
89 -12.4252 2.00000
90 -12.2653 2.00000
91 -12.1532 2.00000
92 -11.9834 2.00000
93 -11.9430 2.00000
94 -11.7168 2.00000
95 -11.6809 2.00000
96 -11.5983 2.00000
97 -11.4436 2.00000
98 -11.4288 2.00000
99 -11.3033 2.00000
100 -11.1838 2.00000
101 -11.1459 2.00000
102 -11.0508 2.00000
103 -11.0226 2.00000
104 -10.9739 2.00000
105 -10.9498 2.00000
106 -10.8760 2.00000
107 -10.8134 2.00000
108 -10.6687 2.00000
109 -10.6254 2.00000
110 -10.5485 2.00000
111 -10.5274 2.00000
112 -10.5045 2.00000
113 -10.3980 2.00000
114 -10.3550 2.00000
115 -10.3122 2.00000
116 -10.2497 2.00000
117 -10.2459 2.00000
118 -10.1788 2.00000
119 -10.1633 2.00000
120 -10.0797 2.00000
121 -10.0364 2.00000
122 -9.9842 2.00000
123 -9.8991 2.00000
124 -9.7784 2.00000
125 -9.6898 2.00000
126 -9.5505 2.00000
127 -9.4500 2.00000
128 -9.3954 2.00000
129 -9.3076 2.00000
130 -9.1967 2.00000
131 -9.1535 2.00000
132 -9.0965 2.00000
133 -9.0760 2.00000
134 -9.0215 2.00000
135 -8.9271 2.00000
136 -8.8398 2.00000
137 -8.7940 2.00000
138 -8.7786 2.00000
139 -8.7654 2.00000
140 -8.6855 2.00000
141 -8.6715 2.00000
142 -8.4428 2.00000
143 -8.3792 2.00000
144 -8.3254 2.00000
145 -8.2616 2.00000
146 -8.1226 2.00000
147 -8.0848 2.00000
148 -8.0567 2.00000
149 -7.9943 2.00000
150 -7.8826 2.00000
151 -7.8414 2.00000
152 -7.8223 2.00000
153 -7.7736 2.00000
154 -7.7606 2.00000
155 -7.6886 2.00000
156 -7.6458 2.00000
157 -7.6021 2.00000
158 -7.5516 2.00000
159 -7.5090 2.00000
160 -7.4023 2.00000
161 -7.3681 2.00000
162 -7.3200 2.00000
163 -7.2790 2.00000
164 -7.1924 2.00000
165 -7.1726 2.00000
166 -7.1363 2.00000
167 -7.1177 2.00000
168 -7.0988 2.00000
169 -7.0949 2.00000
170 -7.0796 2.00000
171 -7.0302 2.00000
172 -7.0090 2.00000
173 -6.9964 2.00000
174 -6.9794 2.00000
175 -6.9410 2.00000
176 -6.9126 2.00000
177 -6.8880 2.00000
178 -6.8659 2.00000
179 -6.8307 2.00000
180 -6.8001 2.00000
181 -6.7892 2.00000
182 -6.7714 2.00000
183 -6.7236 2.00000
184 -6.7174 2.00000
185 -6.6666 2.00000
186 -6.6637 2.00000
187 -6.6367 2.00000
188 -6.6156 2.00000
189 -6.5663 2.00000
190 -6.5503 2.00000
191 -6.5001 2.00000
192 -6.4547 2.00000
193 -6.4357 2.00000
194 -6.4164 2.00000
195 -6.3746 2.00000
196 -6.3564 2.00000
197 -6.3531 2.00000
198 -6.3321 2.00000
199 -6.3133 2.00000
200 -6.2696 2.00000
201 -6.2473 2.00000
202 -6.2039 2.00000
203 -6.1712 2.00000
204 -6.1575 2.00000
205 -6.1229 2.00000
206 -6.1010 2.00000
207 -6.0838 2.00000
208 -6.0745 2.00000
209 -6.0274 2.00000
210 -6.0016 2.00000
211 -5.9820 2.00000
212 -5.9722 2.00000
213 -5.9268 2.00000
214 -5.9199 2.00000
215 -5.8921 2.00000
216 -5.8827 2.00000
217 -5.8686 2.00000
218 -5.8454 2.00000
219 -5.8260 2.00000
220 -5.8026 2.00000
221 -5.7752 2.00000
222 -5.7470 2.00000
223 -5.7300 2.00000
224 -5.6881 2.00000
225 -5.6676 2.00000
226 -5.6574 2.00000
227 -5.6143 2.00000
228 -5.5931 2.00000
229 -5.5523 2.00000
230 -5.5278 2.00000
231 -5.5076 2.00000
232 -5.4953 2.00000
233 -5.4932 2.00000
234 -5.4383 2.00000
235 -5.4271 2.00000
236 -5.3779 2.00000
237 -5.3545 2.00000
238 -5.3338 2.00000
239 -5.3026 2.00000
240 -5.2828 2.00000
241 -5.2594 2.00000
242 -5.2309 2.00000
243 -5.2182 2.00000
244 -5.1838 2.00000
245 -5.1656 2.00000
246 -5.1537 2.00000
247 -5.0951 2.00000
248 -5.0790 2.00000
249 -5.0685 2.00000
250 -5.0535 2.00000
251 -5.0340 2.00000
252 -4.9865 2.00000
253 -4.9564 2.00000
254 -4.9416 2.00000
255 -4.9128 2.00000
256 -4.8940 2.00000
257 -4.8292 2.00000
258 -4.8181 2.00000
259 -4.7936 2.00000
260 -4.7595 2.00000
261 -4.7455 2.00000
262 -4.7120 2.00000
263 -4.6695 2.00000
264 -4.6169 2.00000
265 -4.6054 2.00000
266 -4.5381 2.00000
267 -4.4661 2.00000
268 -4.3731 2.00000
269 -4.3233 2.00000
270 -4.2913 2.00000
271 -4.2684 2.00000
272 -4.1247 2.00000
273 -4.1186 2.00000
274 -4.0877 2.00000
275 -4.0593 2.00000
276 -3.9697 2.00000
277 -3.9658 2.00000
278 -3.8453 2.00000
279 -3.7890 2.00000
280 -3.6850 2.00000
281 -3.5813 2.00000
282 -3.5397 2.00000
283 -3.4276 2.00000
284 -3.4194 2.00000
285 -3.3991 2.00000
286 -3.3869 2.00000
287 -3.2531 2.00000
288 -3.1130 2.00000
289 -3.0388 2.00000
290 -2.9642 2.00000
291 -2.9129 2.00000
292 -2.8820 2.00000
293 -2.8480 2.00000
294 -2.8456 2.00000
295 -2.8266 2.00000
296 -2.7898 2.00000
297 -2.7601 2.00000
298 -2.7293 2.00000
299 -2.7184 2.00000
300 -2.6577 2.00000
301 -2.6115 2.00000
302 -2.6035 2.00000
303 -2.5781 2.00000
304 -2.5375 2.00000
305 -2.4916 2.00000
306 -2.4707 2.00000
307 -2.4518 2.00000
308 -2.3696 2.00000
309 -2.3548 2.00000
310 -2.3482 2.00000
311 -2.3314 2.00000
312 -2.2970 2.00000
313 -2.2791 2.00000
314 -2.2674 2.00000
315 -2.2115 2.00000
316 -2.1961 2.00000
317 -2.1634 2.00000
318 -2.0536 2.00000
319 -1.9670 2.00000
320 -1.9167 2.00000
321 -1.8745 2.00000
322 -1.8398 2.00000
323 -1.8280 2.00000
324 -1.7937 2.00000
325 -1.7834 2.00000
326 -1.7692 2.00000
327 -1.7525 2.00000
328 -1.7203 2.00000
329 -1.6636 2.00000
330 -1.6225 2.00000
331 -1.6166 2.00000
332 -1.5388 2.00000
333 -1.5279 2.00000
334 -1.4833 2.00000
335 -1.4775 2.00000
336 -1.4461 2.00000
337 -1.4302 2.00000
338 -1.3914 2.00000
339 -1.3715 2.00000
340 -1.2977 2.00000
341 -1.1858 2.00000
342 -0.8746 2.00242
343 -0.7007 2.04423
344 -0.6296 2.07044
345 -0.5343 1.97416
346 -0.5135 1.90875
347 0.5085 -0.00000
348 0.6137 -0.00000
349 0.8120 -0.00000
350 0.8701 -0.00000
351 1.0466 -0.00000
352 1.1720 -0.00000
353 1.6273 -0.00000
354 1.6454 -0.00000
355 1.7961 -0.00000
356 1.8187 -0.00000
357 1.8685 -0.00000
358 1.9362 -0.00000
359 1.9524 -0.00000
360 2.1398 -0.00000
361 2.2013 -0.00000
362 2.7050 -0.00000
363 2.9413 -0.00000
364 3.0381 -0.00000
365 3.0501 -0.00000
366 3.1036 -0.00000
367 3.1929 -0.00000
368 3.2166 -0.00000
369 3.2490 -0.00000
370 3.3299 -0.00000
371 3.3447 -0.00000
372 3.3821 -0.00000
373 3.4090 -0.00000
374 3.5015 -0.00000
375 3.5730 -0.00000
376 3.5756 -0.00000
377 3.6160 -0.00000
378 3.6345 -0.00000
379 3.7148 -0.00000
380 3.8014 -0.00000
381 3.8391 -0.00000
382 4.0147 -0.00000
383 4.0982 -0.00000
384 4.2005 -0.00000
385 4.4270 -0.00000
386 4.5919 -0.00000
387 4.6253 -0.00000
388 4.6559 -0.00000
389 4.6804 -0.00000
390 4.6973 -0.00000
391 4.7504 -0.00000
392 4.7833 -0.00000
393 4.8260 -0.00000
394 4.8489 -0.00000
395 4.8967 -0.00000
396 4.9646 0.00000
397 4.9841 0.00000
398 5.0133 0.00000
399 5.0339 0.00000
400 5.0571 0.00000
401 5.0735 0.00000
402 5.1222 0.00000
403 5.1313 0.00000
404 5.1630 0.00000
405 5.2465 0.00000
406 5.2747 0.00000
407 5.4042 0.00000
408 5.4503 0.00000
409 5.4989 0.00000
410 5.5617 0.00000
411 5.6364 0.00000
412 5.7000 0.00000
413 5.7391 0.00000
414 5.8315 0.00000
415 5.9063 0.00000
416 5.9769 0.00000
417 6.0192 0.00000
418 6.1137 0.00000
419 6.1832 0.00000
420 6.2067 0.00000
421 6.2505 0.00000
422 6.3082 0.00000
423 6.3571 0.00000
424 6.3926 0.00000
425 6.4027 0.00000
426 6.4614 0.00000
427 6.5469 0.00000
428 6.5955 0.00000
429 6.6281 0.00000
430 6.7057 0.00000
431 6.7301 0.00000
432 6.7477 0.00000
433 6.7619 0.00000
434 6.8113 0.00000
435 6.8219 0.00000
436 6.8808 0.00000
437 6.9153 0.00000
438 6.9451 0.00000
439 6.9674 0.00000
440 7.0264 0.00000
441 7.0340 0.00000
442 7.0630 0.00000
443 7.1076 0.00000
444 7.1651 0.00000
445 7.1748 0.00000
446 7.2065 0.00000
447 7.2274 0.00000
448 7.2572 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.116 -4.353 -0.453 -0.030 -0.312 -0.106 -0.003 -0.069
-4.353 2.230 0.286 0.052 0.239 0.067 0.003 0.045
-0.453 0.286 1.887 -0.197 0.246 0.204 -0.039 0.035
-0.030 0.052 -0.197 1.397 0.209 -0.039 0.118 0.027
-0.312 0.239 0.246 0.209 1.525 0.034 0.027 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3806.47668 72.10115 -2990.98052 -204.65604 2286.96553 1126.50186
Hartree 6003.49431 9645.51299 6506.09579 -323.91159 1163.28409 212.14925
E(xc) -2772.59213 -2774.48261 -2772.21807 0.97812 5.89315 4.90080
Local -10831.79566-18444.86934-12207.75622 555.00824 -3377.08444 -1258.74966
n-local -1260.03080 -1258.78467 -1257.98674 -8.09359 0.00316 -5.21805
augment 137.05448 139.36125 140.81559 -0.36201 2.27746 0.23888
Kinetic 11610.67427 11704.99162 11662.54192 -17.46384 -83.47215 -75.47680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3731320 -15.8705293 -19.1891731 1.4992893 -2.1331921 4.3462909
in kB -12.6981031 -10.4023251 -12.5775274 0.9827079 -1.3981990 2.8487728
external PRESSURE = -11.8926519 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.136E+02 -.765E+02 0.526E+02 0.147E+02 0.788E+02 -.354E+01 -.115E+01 -.227E+01 -.806E-03 -.797E-03 0.107E-02
-.558E+02 0.705E+02 -.959E+02 0.563E+02 -.712E+02 0.965E+02 -.524E+00 0.645E+00 -.579E+00 -.142E-02 0.668E-03 0.906E-03
-.515E+02 -.250E+02 -.193E+02 0.521E+02 0.260E+02 0.190E+02 -.602E+00 -.107E+01 0.206E+00 -.116E-02 0.987E-03 0.123E-02
-.288E+02 -.298E+01 -.384E+01 0.323E+02 0.384E+01 0.647E+01 -.355E+01 -.844E+00 -.264E+01 0.673E-03 -.219E-02 0.443E-02
-.542E+02 -.756E+02 -.490E+01 0.543E+02 0.790E+02 0.324E+01 -.162E+00 -.341E+01 0.168E+01 -.172E-02 0.126E-02 0.848E-03
-.596E+02 -.739E+01 0.218E+01 0.590E+02 0.786E+01 -.332E+01 0.533E+00 -.467E+00 0.115E+01 -.217E-02 0.164E-02 0.697E-03
-.398E+02 0.109E+03 -.433E+02 0.394E+02 -.110E+03 0.430E+02 0.452E+00 0.109E+01 0.266E+00 -.262E-02 0.948E-03 0.123E-02
-.357E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.125E+03 0.252E+00 0.294E+01 -.119E+01 -.225E-02 0.903E-03 0.726E-03
-.960E+01 0.696E+02 0.272E+02 0.710E+01 -.704E+02 -.307E+02 0.250E+01 0.810E+00 0.347E+01 -.234E-02 0.156E-02 0.168E-02
-.445E+02 0.231E+02 0.221E+02 0.416E+02 -.251E+02 -.249E+02 0.289E+01 0.195E+01 0.288E+01 -.138E-02 0.215E-02 0.122E-02
-.327E+02 0.229E+02 0.873E+01 0.340E+02 -.204E+02 -.321E+01 -.130E+01 -.253E+01 -.555E+01 -.147E-02 0.976E-03 0.553E-03
-.975E+02 -.433E+02 0.117E+03 0.990E+02 0.440E+02 -.118E+03 -.152E+01 -.673E+00 0.128E+01 -.280E-02 -.143E-02 0.111E-02
-.613E+02 -.899E+02 0.922E+02 0.633E+02 0.914E+02 -.928E+02 -.195E+01 -.144E+01 0.604E+00 -.303E-02 -.249E-02 0.219E-03
0.359E+02 -.385E+01 0.101E+03 -.360E+02 0.603E+00 -.108E+03 0.117E+00 0.326E+01 0.673E+01 -.138E-02 -.124E-02 -.279E-02
0.147E+03 0.600E+02 -.541E+01 -.148E+03 -.606E+02 0.648E+01 0.134E+01 0.610E+00 -.104E+01 -.127E-02 0.795E-04 -.138E-02
0.129E+03 0.995E+02 0.466E+01 -.131E+03 -.100E+03 -.465E+01 0.147E+01 0.909E+00 -.199E-01 -.982E-03 0.112E-02 -.600E-03
-.136E+02 -.722E+02 0.717E+02 0.173E+02 0.788E+02 -.699E+02 -.363E+01 -.654E+01 -.172E+01 -.395E-03 0.578E-03 0.417E-03
-.103E+03 0.957E+01 0.630E+02 0.105E+03 -.112E+02 -.632E+02 -.197E+01 0.162E+01 0.276E+00 -.137E-02 -.282E-03 0.153E-02
-.140E+03 -.168E+02 0.231E+02 0.142E+03 0.164E+02 -.234E+02 -.223E+01 0.413E+00 0.324E+00 -.139E-02 -.339E-03 0.177E-02
-.264E+02 -.213E+01 0.363E+02 0.239E+02 -.323E+01 -.395E+02 0.253E+01 0.535E+01 0.315E+01 -.346E-03 -.984E-03 0.122E-02
0.624E+02 -.837E+02 0.126E+02 -.638E+02 0.845E+02 -.119E+02 0.143E+01 -.827E+00 -.720E+00 0.475E-03 -.145E-02 0.237E-03
0.914E+02 -.599E+02 0.643E+02 -.934E+02 0.600E+02 -.643E+02 0.198E+01 -.560E-01 0.506E-01 0.779E-04 -.650E-03 0.359E-03
-.340E+02 -.163E+02 -.255E+02 0.349E+02 0.199E+02 0.278E+02 -.928E+00 -.354E+01 -.232E+01 0.191E-03 -.302E-02 -.342E-03
-.429E+02 0.287E+02 -.464E+02 0.439E+02 -.287E+02 0.473E+02 -.961E+00 -.373E-01 -.910E+00 0.136E-02 -.810E-03 -.225E-03
0.345E+02 -.470E+02 -.108E+02 -.350E+02 0.481E+02 0.111E+02 0.468E+00 -.110E+01 -.340E+00 0.104E-02 -.182E-03 -.577E-03
-.295E+02 -.309E+02 -.223E+02 0.311E+02 0.338E+02 0.252E+02 -.157E+01 -.297E+01 -.296E+01 0.134E-02 -.257E-02 0.422E-03
0.106E+03 -.646E+02 -.279E+01 -.108E+03 0.664E+02 0.152E+01 0.233E+01 -.180E+01 0.129E+01 0.930E-03 0.146E-02 -.661E-03
0.983E+02 -.195E+02 -.290E+02 -.992E+02 0.195E+02 0.282E+02 0.894E+00 0.170E-01 0.767E+00 0.240E-02 0.217E-02 -.252E-03
0.291E+02 0.523E+02 -.660E+02 -.287E+02 -.536E+02 0.659E+02 -.393E+00 0.125E+01 0.125E+00 0.252E-02 0.164E-02 -.118E-04
-.469E+02 0.828E+02 -.777E+02 0.494E+02 -.850E+02 0.793E+02 -.248E+01 0.217E+01 -.169E+01 0.214E-02 -.530E-04 -.125E-03
0.831E+02 0.255E+02 -.414E+02 -.851E+02 -.285E+02 0.389E+02 0.204E+01 0.298E+01 0.248E+01 0.214E-02 0.220E-02 -.529E-03
0.647E+02 0.180E+02 -.504E+02 -.660E+02 -.217E+02 0.486E+02 0.126E+01 0.373E+01 0.173E+01 0.435E-02 -.829E-03 -.262E-04
0.790E+02 -.556E+02 -.594E+02 -.748E+02 0.610E+02 0.603E+02 -.417E+01 -.550E+01 -.887E+00 0.217E-02 -.466E-03 -.863E-03
0.272E+02 0.600E+02 -.143E+03 -.268E+02 -.613E+02 0.145E+03 -.402E+00 0.133E+01 -.251E+01 0.176E-02 0.135E-02 -.215E-02
-.396E+02 0.551E+02 -.126E+03 0.406E+02 -.555E+02 0.127E+03 -.107E+01 0.470E+00 -.148E+01 0.190E-02 0.273E-02 -.270E-02
0.710E+02 0.125E+02 -.348E+01 -.764E+02 -.172E+02 0.322E+01 0.539E+01 0.470E+01 0.257E+00 0.283E-02 0.718E-03 0.101E-02
0.116E+03 -.860E+02 0.766E+02 -.117E+03 0.886E+02 -.787E+02 0.625E+00 -.259E+01 0.216E+01 0.395E-02 -.529E-03 0.214E-02
0.134E+03 -.801E+02 0.651E+02 -.135E+03 0.811E+02 -.672E+02 0.107E+01 -.966E+00 0.207E+01 0.292E-02 -.134E-02 0.825E-03
-.420E+02 -.762E+01 -.548E+02 0.437E+02 0.985E+01 0.612E+02 -.169E+01 -.223E+01 -.639E+01 -.153E-03 -.167E-02 -.151E-02
-.162E+03 0.364E+01 0.275E+01 0.164E+03 -.428E+01 -.390E+01 -.203E+01 0.643E+00 0.115E+01 -.490E-02 -.216E-02 -.872E-03
-.189E+03 -.175E+02 -.241E+02 0.191E+03 0.171E+02 0.242E+02 -.218E+01 0.378E+00 -.131E+00 -.440E-02 -.182E-02 0.179E-03
-.770E+02 -.291E+02 0.199E+02 0.763E+02 0.281E+02 -.264E+02 0.699E+00 0.101E+01 0.650E+01 -.329E-03 -.128E-02 -.162E-02
0.800E+02 -.502E+02 -.393E+02 -.814E+02 0.507E+02 0.399E+02 0.141E+01 -.503E+00 -.648E+00 0.488E-02 -.710E-03 -.184E-02
0.129E+03 -.904E+01 -.145E+02 -.131E+03 0.928E+01 0.142E+02 0.212E+01 -.237E+00 0.306E+00 0.492E-02 -.141E-02 -.366E-02
-.292E+02 -.887E+01 -.351E+02 0.290E+02 0.109E+02 0.389E+02 0.268E+00 -.201E+01 -.388E+01 0.101E-02 0.819E-04 -.440E-03
0.489E+02 0.289E+02 0.860E+01 -.498E+02 -.292E+02 -.761E+01 0.836E+00 0.282E+00 -.992E+00 0.260E-03 0.257E-03 0.308E-03
-.509E+02 -.619E+02 0.586E+02 0.516E+02 0.629E+02 -.581E+02 -.616E+00 -.997E+00 -.465E+00 -.111E-02 -.220E-03 0.746E-03
-.395E+02 -.486E+02 0.127E+02 0.388E+02 0.493E+02 -.864E+01 0.769E+00 -.708E+00 -.408E+01 -.967E-03 -.240E-03 -.175E-03
-.102E+03 -.790E+02 0.988E+02 0.104E+03 0.809E+02 -.990E+02 -.244E+01 -.185E+01 0.134E+00 -.130E-02 -.276E-03 0.363E-03
-.198E+02 -.180E+02 0.917E+02 0.206E+02 0.179E+02 -.923E+02 -.788E+00 0.795E-01 0.620E+00 -.939E-03 -.669E-03 0.381E-03
0.114E+03 0.444E+02 0.796E+02 -.115E+03 -.451E+02 -.799E+02 0.906E+00 0.679E+00 0.312E+00 0.987E-03 0.221E-03 0.507E-03
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.852E+02 -.263E+02 0.257E+01 0.226E+01 -.270E+00 0.970E-03 0.339E-03 0.350E-03
0.738E+02 0.296E+02 0.623E+02 -.726E+02 -.308E+02 -.659E+02 -.121E+01 0.116E+01 0.359E+01 0.300E-02 0.976E-03 0.155E-02
-.185E+02 -.440E+02 0.124E+02 0.175E+02 0.474E+02 -.169E+02 0.986E+00 -.341E+01 0.451E+01 -.296E-02 -.123E-02 0.315E-03
0.376E+02 -.155E+02 -.691E+02 -.393E+02 0.173E+02 0.748E+02 0.171E+01 -.176E+01 -.571E+01 -.300E-04 -.155E-02 -.188E-03
0.160E+03 0.220E+02 0.446E+01 -.163E+03 -.227E+02 -.599E+01 0.244E+01 0.745E+00 0.152E+01 0.390E-02 -.234E-03 0.861E-04
0.156E+03 0.155E+02 -.283E+02 -.158E+03 -.161E+02 0.281E+02 0.152E+01 0.615E+00 0.245E+00 0.423E-02 0.297E-03 -.108E-02
-.153E+02 -.384E+02 -.260E+02 0.171E+02 0.366E+02 0.187E+02 -.175E+01 0.181E+01 0.727E+01 0.117E-02 -.374E-03 -.251E-02
-.151E+03 -.864E+02 -.125E+03 0.153E+03 0.871E+02 0.126E+03 -.171E+01 -.711E+00 -.876E+00 -.186E-02 -.730E-03 -.540E-03
-.144E+03 -.389E+02 -.993E+02 0.147E+03 0.387E+02 0.997E+02 -.227E+01 0.272E+00 -.351E+00 -.267E-02 -.177E-02 -.131E-02
0.246E+01 -.263E+02 -.155E+02 -.847E+01 0.298E+02 0.179E+02 0.600E+01 -.347E+01 -.244E+01 0.146E-02 0.235E-02 0.539E-04
0.373E+02 -.377E+02 0.104E+03 -.378E+02 0.382E+02 -.107E+03 0.476E+00 -.538E+00 0.262E+01 0.277E-02 0.182E-02 0.552E-03
0.970E+02 -.628E+02 0.127E+03 -.978E+02 0.637E+02 -.128E+03 0.890E+00 -.929E+00 0.109E+01 0.251E-02 0.201E-02 0.105E-02
0.308E+02 0.401E+02 0.479E+02 -.272E+02 -.440E+02 -.509E+02 -.364E+01 0.388E+01 0.305E+01 0.142E-02 0.203E-02 0.143E-03
-.170E+02 0.499E+02 -.114E+03 0.170E+02 -.497E+02 0.115E+03 0.321E-01 -.197E+00 -.926E+00 0.183E-02 0.180E-02 -.344E-03
-.760E+02 0.533E+02 -.943E+02 0.770E+02 -.541E+02 0.954E+02 -.979E+00 0.781E+00 -.113E+01 0.244E-02 0.182E-02 0.528E-03
0.551E+02 -.169E+01 0.406E+02 -.568E+02 0.440E+01 -.378E+02 0.166E+01 -.270E+01 -.282E+01 -.909E-03 0.119E-02 -.101E-02
0.824E+02 0.511E+02 0.435E+02 -.836E+02 -.517E+02 -.431E+02 0.110E+01 0.552E+00 -.419E+00 -.829E-03 0.154E-02 -.110E-02
-.303E+02 -.225E+02 0.200E+02 0.305E+02 0.235E+02 -.193E+02 -.162E+00 -.951E+00 -.671E+00 -.279E-03 0.539E-03 -.121E-02
0.391E+02 -.947E+01 0.208E+02 -.415E+02 0.112E+02 -.178E+02 0.243E+01 -.175E+01 -.307E+01 -.826E-03 -.505E-04 -.779E-04
-.117E+03 -.443E+02 -.411E+01 0.119E+03 0.464E+02 0.403E+01 -.266E+01 -.212E+01 0.705E-01 -.184E-03 0.245E-03 -.766E-03
-.792E+02 0.188E+02 -.183E+02 0.803E+02 -.185E+02 0.179E+02 -.107E+01 -.258E+00 0.360E+00 -.749E-03 -.960E-05 -.140E-02
0.582E+02 0.919E+02 0.511E+00 -.587E+02 -.927E+02 -.125E+01 0.567E+00 0.762E+00 0.737E+00 -.113E-02 0.445E-03 -.149E-02
0.139E+03 0.962E+02 0.388E+02 -.142E+03 -.979E+02 -.390E+02 0.241E+01 0.177E+01 0.196E+00 -.864E-03 0.167E-02 -.105E-02
-.683E+01 0.751E+02 0.291E+01 0.927E+01 -.774E+02 -.560E+01 -.245E+01 0.225E+01 0.270E+01 -.219E-02 0.354E-03 -.901E-03
-.523E+02 0.447E+02 -.424E+02 0.535E+02 -.475E+02 0.395E+02 -.119E+01 0.289E+01 0.294E+01 -.941E-03 0.408E-03 -.116E-02
-.184E+02 0.115E+01 -.744E+02 0.154E+02 0.416E+01 0.765E+02 0.299E+01 -.533E+01 -.212E+01 -.227E-02 0.767E-03 -.125E-03
0.772E+02 0.653E+02 0.537E+02 -.790E+02 -.669E+02 -.552E+02 0.178E+01 0.164E+01 0.149E+01 -.302E-03 0.733E-03 0.284E-03
0.719E+02 0.622E+02 0.146E+02 -.740E+02 -.630E+02 -.149E+02 0.208E+01 0.828E+00 0.335E+00 -.631E-03 -.982E-03 0.901E-05
-.747E+02 0.336E+02 -.642E+02 0.779E+02 -.402E+02 0.629E+02 -.327E+01 0.659E+01 0.136E+01 -.172E-02 -.217E-02 -.679E-03
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.170E+01 -.118E+01 -.876E+00 -.149E-02 -.148E-02 -.110E-02
-.154E+03 -.237E+02 -.147E+03 0.157E+03 0.238E+02 0.149E+03 -.256E+01 -.995E-01 -.147E+01 -.176E-02 -.855E-03 -.902E-03
-.470E+02 -.545E+02 0.329E+02 0.440E+02 0.544E+02 -.368E+02 0.299E+01 0.147E+00 0.391E+01 -.104E-02 -.112E-02 -.654E-03
0.402E+00 -.716E+02 -.466E+02 0.265E+00 0.728E+02 0.486E+02 -.659E+00 -.123E+01 -.204E+01 -.132E-02 -.124E-02 0.285E-03
0.118E+03 0.835E+00 0.125E+02 -.120E+03 -.190E+01 -.117E+02 0.202E+01 0.108E+01 -.782E+00 -.540E-03 -.921E-03 -.495E-03
-.216E+02 0.836E+01 0.830E+02 0.253E+02 -.118E+02 -.794E+02 -.369E+01 0.348E+01 -.363E+01 -.600E-03 -.199E-03 -.259E-02
-.836E+02 -.707E+02 0.156E+03 0.852E+02 0.713E+02 -.158E+03 -.160E+01 -.603E+00 0.142E+01 -.976E-03 -.563E-03 -.217E-02
-.134E+03 -.561E+02 0.685E+02 0.137E+03 0.560E+02 -.687E+02 -.320E+01 0.162E+00 0.129E+00 -.122E-02 -.944E-03 -.113E-02
0.411E+02 -.240E+02 0.553E+02 -.417E+02 0.284E+02 -.577E+02 0.555E+00 -.440E+01 0.249E+01 0.339E-02 0.386E-03 -.528E-02
0.952E+01 -.263E+02 -.195E+02 -.102E+02 0.278E+02 0.195E+02 0.705E+00 -.152E+01 0.411E-01 0.110E-02 0.301E-03 -.158E-02
-.759E+02 0.749E+01 0.111E+03 0.759E+02 -.661E+01 -.112E+03 -.657E-01 -.887E+00 0.138E+01 0.657E-03 -.417E-03 -.873E-03
-.152E+02 -.258E+02 0.964E+02 0.129E+02 0.299E+02 -.979E+02 0.230E+01 -.402E+01 0.157E+01 0.191E-02 -.243E-02 -.280E-02
-.132E+03 0.542E+02 0.167E+03 0.132E+03 -.548E+02 -.170E+03 -.865E+00 0.597E+00 0.296E+01 0.125E-02 -.973E-03 0.170E-03
-.105E+03 0.534E+02 0.799E+02 0.106E+03 -.541E+02 -.806E+02 -.528E+00 0.730E+00 0.718E+00 0.250E-02 -.230E-02 0.110E-02
-.453E+02 -.291E+01 -.803E+02 0.455E+02 0.260E+01 0.811E+02 -.223E+00 0.314E+00 -.828E+00 0.144E-02 -.831E-03 0.143E-02
0.234E+02 -.375E+02 -.136E+03 -.250E+02 0.384E+02 0.138E+03 0.159E+01 -.883E+00 -.267E+01 0.912E-03 0.478E-03 -.436E-03
-.180E+02 0.209E+02 -.454E+02 0.203E+02 -.245E+02 0.465E+02 -.227E+01 0.361E+01 -.112E+01 -.127E-03 0.211E-03 0.672E-02
-.283E+02 0.708E+02 0.373E+02 0.308E+02 -.739E+02 -.349E+02 -.254E+01 0.304E+01 -.234E+01 0.351E-02 -.342E-02 0.155E-02
0.407E+02 -.335E+02 0.624E+02 -.439E+02 0.384E+02 -.647E+02 0.316E+01 -.491E+01 0.234E+01 0.115E-02 -.163E-03 0.173E-02
0.658E+02 0.831E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.603E+00 0.165E+01 0.112E+01 -.287E-03 -.402E-02 -.235E-02
0.835E+02 0.477E+02 0.161E+03 -.845E+02 -.486E+02 -.162E+03 0.991E+00 0.849E+00 0.173E+01 0.530E-03 -.551E-02 -.213E-02
0.183E+02 0.140E+02 0.299E+02 -.140E+02 -.196E+02 -.286E+02 -.432E+01 0.551E+01 -.133E+01 0.363E-02 -.330E-02 0.234E-02
-.881E+01 -.110E+03 -.662E+02 0.911E+01 0.112E+03 0.674E+02 -.300E+00 -.192E+01 -.127E+01 0.433E-02 -.185E-03 0.523E-02
-.448E+02 -.961E+02 -.714E+02 0.457E+02 0.968E+02 0.727E+02 -.913E+00 -.702E+00 -.136E+01 0.301E-02 0.969E-03 0.444E-02
0.634E+02 -.425E+01 0.322E+02 -.675E+02 0.616E+01 -.387E+02 0.406E+01 -.190E+01 0.649E+01 -.151E-02 0.174E-02 -.215E-02
0.112E+03 -.488E+02 -.873E+02 -.114E+03 0.498E+02 0.892E+02 0.187E+01 -.100E+01 -.191E+01 -.722E-02 0.531E-02 0.829E-03
0.108E+03 -.740E+02 -.426E+02 -.109E+03 0.747E+02 0.423E+02 0.967E+00 -.689E+00 0.328E+00 -.562E-02 0.343E-02 0.140E-02
0.452E+02 -.430E+02 0.295E+02 -.465E+02 0.438E+02 -.313E+02 0.130E+01 -.845E+00 0.179E+01 -.272E-02 0.867E-03 -.215E-02
-.270E+02 0.451E+02 0.581E+02 0.267E+02 -.449E+02 -.592E+02 0.324E+00 -.217E+00 0.110E+01 0.252E-02 -.205E-02 -.528E-02
-.610E+02 0.710E+02 0.534E+02 0.621E+02 -.715E+02 -.546E+02 -.107E+01 0.456E+00 0.125E+01 0.330E-02 -.168E-02 -.696E-02
0.108E+03 0.550E+01 0.641E+02 -.113E+03 -.534E+01 -.656E+02 0.495E+01 -.156E+00 0.147E+01 0.299E-03 0.739E-04 0.227E-02
-.129E+03 0.351E+02 -.862E+01 0.138E+03 -.362E+02 0.759E+01 -.825E+01 0.113E+01 0.104E+01 -.210E-02 0.218E-02 0.206E-02
-.409E+02 0.391E+02 0.498E+02 0.426E+02 -.407E+02 -.529E+02 -.175E+01 0.163E+01 0.302E+01 -.622E-03 -.374E-02 -.565E-03
0.824E+02 -.723E+02 -.120E+03 -.835E+02 0.747E+02 0.125E+03 0.107E+01 -.249E+01 -.467E+01 0.319E-02 0.820E-03 -.115E-02
-.970E+02 -.141E+02 0.730E+02 0.101E+03 0.130E+02 -.754E+02 -.356E+01 0.108E+01 0.234E+01 -.112E-02 -.163E-02 -.264E-02
0.698E+02 0.260E+01 -.748E+02 -.681E+02 -.410E+01 0.769E+02 -.168E+01 0.149E+01 -.203E+01 -.479E-04 -.784E-03 0.214E-02
0.308E+02 0.626E+02 0.117E+03 -.325E+02 -.644E+02 -.121E+03 0.173E+01 0.175E+01 0.351E+01 0.393E-03 0.200E-02 -.480E-03
-.432E+00 0.216E+02 -.135E+03 0.862E+00 -.221E+02 0.141E+03 -.428E+00 0.494E+00 -.541E+01 -.287E-02 0.161E-02 -.451E-03
0.113E+02 0.897E+02 0.836E+02 -.144E+02 -.966E+02 -.860E+02 0.304E+01 0.694E+01 0.240E+01 0.542E-03 -.112E-02 -.298E-02
0.655E+02 -.277E+02 0.682E+02 -.666E+02 0.283E+02 -.699E+02 0.108E+01 -.606E+00 0.172E+01 0.240E-02 -.269E-02 0.431E-02
0.134E+03 0.869E+01 0.206E+02 -.158E+03 -.237E+02 0.933E+01 0.247E+02 0.150E+02 -.300E+02 -.276E-02 -.503E-03 -.139E-02
0.627E+02 0.173E+03 -.167E+03 -.822E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.156E-03 -.190E-03 0.131E-03
0.722E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.809E-04 0.451E-03 0.285E-02
-.267E+02 0.284E+03 -.140E+03 0.356E+02 -.327E+03 0.175E+03 -.899E+01 0.432E+02 -.346E+02 -.488E-02 0.222E-02 0.245E-02
-.170E+03 -.276E+03 0.221E+02 0.184E+03 0.329E+03 -.296E+02 -.140E+02 -.533E+02 0.750E+01 -.297E-02 -.114E-02 0.970E-03
-.640E+02 -.229E+02 0.104E+03 0.842E+02 0.351E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.167E-03 -.795E-03 0.302E-02
-.102E+03 0.248E+03 -.119E+03 0.130E+03 -.295E+03 0.135E+03 -.275E+02 0.473E+02 -.163E+02 -.136E-03 -.290E-02 0.690E-03
0.158E+03 -.627E+02 0.177E+03 -.196E+03 0.793E+02 -.213E+03 0.381E+02 -.166E+02 0.362E+02 -.134E-02 -.432E-03 -.687E-03
-.117E+03 0.814E+02 -.250E+03 0.158E+03 -.990E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.307E-02 0.126E-02 -.126E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.247E+03 0.912E+02 0.328E+02 -.441E+02 0.920E+01 0.429E-02 -.101E-02 -.151E-02
-.156E+03 -.260E+02 -.142E+03 0.187E+03 0.181E+02 0.170E+03 -.312E+02 0.781E+01 -.278E+02 0.346E-02 0.686E-03 -.137E-02
-.241E+02 0.216E+03 0.101E+02 -.248E+01 -.262E+03 -.200E+02 0.266E+02 0.462E+02 0.987E+01 0.384E-02 0.702E-03 -.124E-03
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.389E+02 -.344E+02 0.227E+02 -.185E-02 0.320E-03 0.497E-03
0.345E+03 0.132E+03 0.803E+01 -.395E+03 -.151E+03 0.162E+01 0.502E+02 0.199E+02 -.965E+01 0.273E-02 0.657E-03 0.173E-02
-.252E+03 -.100E+03 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.314E+02 -.406E+01 -.409E+02 -.398E-02 -.194E-02 -.583E-03
-.213E+03 -.563E+02 -.193E+03 0.234E+03 0.825E+02 0.218E+03 -.211E+02 -.261E+02 -.249E+02 -.407E-02 -.491E-03 -.115E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.197E-02 0.391E-02 0.171E-04
-.112E+03 -.666E+02 0.196E+03 0.156E+03 0.920E+02 -.216E+03 -.440E+02 -.254E+02 0.199E+02 -.409E-03 -.191E-02 0.727E-03
0.218E+03 0.159E+03 0.155E+02 -.269E+03 -.178E+03 -.619E+01 0.506E+02 0.187E+02 -.931E+01 -.116E-02 0.204E-02 -.437E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 0.247E-03 0.195E-02 -.139E-02
0.113E+03 -.983E+02 -.966E+02 -.121E+03 0.126E+03 0.130E+03 0.835E+01 -.277E+02 -.331E+02 0.153E-02 0.605E-03 0.700E-02
0.218E+03 0.525E+02 -.136E+03 -.243E+03 -.630E+02 0.181E+03 0.254E+02 0.104E+02 -.455E+02 0.336E-02 0.854E-03 -.147E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.415E-03 -.196E-02 -.264E-02
0.882E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.130E-02 -.801E-03 0.373E-02
-.104E+02 0.830E+02 0.275E+03 0.172E+02 -.825E+02 -.331E+03 -.683E+01 -.458E+00 0.559E+02 0.521E-02 -.171E-02 -.332E-02
-.104E+02 -.423E+02 0.216E+01 0.106E+02 0.478E+02 -.443E+01 -.211E+00 -.556E+01 0.227E+01 -.411E-03 0.211E-03 0.179E-03
-.431E+01 0.564E+02 -.475E+02 0.379E+01 -.617E+02 0.499E+02 0.514E+00 0.536E+01 -.245E+01 -.526E-03 0.355E-03 -.134E-05
-.424E+02 -.141E+02 0.545E+02 0.458E+02 0.155E+02 -.591E+02 -.340E+01 -.146E+01 0.456E+01 -.734E-03 -.579E-03 0.309E-03
-.243E+02 -.425E+02 0.187E+02 0.281E+02 0.469E+02 -.182E+02 -.385E+01 -.440E+01 -.437E+00 -.112E-02 -.109E-02 0.489E-03
0.608E+02 0.205E+02 -.199E+02 -.644E+02 -.216E+02 0.243E+02 0.361E+01 0.113E+01 -.436E+01 -.229E-03 -.232E-03 -.480E-03
0.564E+02 0.469E+02 -.270E+01 -.603E+02 -.512E+02 0.216E+01 0.393E+01 0.427E+01 0.543E+00 -.208E-03 0.104E-03 -.205E-03
-.347E+02 0.258E+02 0.194E+02 0.383E+02 -.301E+02 -.212E+02 -.362E+01 0.431E+01 0.181E+01 -.186E-03 -.327E-03 0.409E-03
-.640E+02 -.494E+01 -.135E+01 0.698E+02 0.513E+01 0.192E+01 -.585E+01 -.187E+00 -.562E+00 -.145E-03 -.273E-03 0.245E-03
0.289E+02 -.351E+02 -.114E+02 -.322E+02 0.393E+02 0.137E+02 0.336E+01 -.420E+01 -.228E+01 -.141E-03 -.498E-03 -.192E-03
0.441E+02 0.110E+01 0.174E+02 -.499E+02 -.192E+01 -.174E+02 0.579E+01 0.825E+00 0.153E-01 -.176E-03 -.279E-03 0.750E-04
0.399E+02 -.228E+02 0.228E+01 -.440E+02 0.261E+02 -.484E+01 0.416E+01 -.336E+01 0.254E+01 -.130E-03 0.391E-03 -.171E-03
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.427E+01 0.330E+01 -.252E+01 0.637E-03 -.509E-04 -.358E-04
-.237E+01 0.381E+02 -.615E+02 0.249E+01 -.426E+02 0.655E+02 -.121E+00 0.451E+01 -.396E+01 0.439E-03 0.115E-03 -.253E-03
-.431E+02 0.233E+02 -.558E+02 0.471E+02 -.236E+02 0.600E+02 -.407E+01 0.249E+00 -.416E+01 0.222E-03 0.596E-03 -.784E-03
0.323E+02 -.249E+02 0.331E+02 -.326E+02 0.296E+02 -.368E+02 0.272E+00 -.470E+01 0.371E+01 0.514E-03 -.312E-03 0.397E-03
0.403E+02 -.271E+02 0.348E+02 -.447E+02 0.276E+02 -.388E+02 0.436E+01 -.582E+00 0.394E+01 0.423E-03 -.133E-03 0.813E-04
-.561E+02 0.215E+01 0.157E+02 0.604E+02 -.353E+01 -.194E+02 -.434E+01 0.138E+01 0.369E+01 -.985E-03 -.424E-03 -.334E-04
-.711E+02 -.909E+01 -.117E+02 0.767E+02 0.929E+01 0.133E+02 -.561E+01 -.204E+00 -.165E+01 -.740E-03 -.597E-03 0.170E-04
0.452E+02 -.286E+02 -.233E+02 -.495E+02 0.302E+02 0.268E+02 0.432E+01 -.158E+01 -.356E+01 0.108E-02 0.431E-04 -.231E-03
0.751E+02 -.192E+01 0.974E+01 -.807E+02 0.154E+01 -.114E+02 0.559E+01 0.373E+00 0.167E+01 0.131E-02 -.298E-03 -.804E-03
-.519E+02 -.367E+02 0.302E+02 0.566E+02 0.403E+02 -.305E+02 -.469E+01 -.361E+01 0.269E+00 -.370E-03 0.618E-04 -.155E-04
0.484E+02 0.329E+02 -.625E+01 -.530E+02 -.365E+02 0.649E+01 0.468E+01 0.363E+01 -.245E+00 0.170E-03 -.147E-03 0.878E-04
0.654E+02 0.181E+02 0.124E+02 -.696E+02 -.203E+02 -.162E+02 0.417E+01 0.218E+01 0.374E+01 0.895E-03 0.540E-04 0.109E-03
0.653E+02 0.122E+02 -.875E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.227E+00 -.155E+01 0.133E-02 0.246E-03 -.356E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.382E+01 -.235E-03 0.331E-04 0.533E-04
-.711E+02 -.820E+01 -.314E+02 0.768E+02 0.795E+01 0.301E+02 -.576E+01 0.248E+00 0.133E+01 -.686E-03 -.172E-03 -.190E-03
0.120E+02 -.688E+01 0.421E+02 -.112E+02 0.717E+01 -.480E+02 -.722E+00 -.282E+00 0.589E+01 0.922E-03 0.183E-03 0.201E-03
0.484E+02 -.340E+02 0.470E+02 -.522E+02 0.368E+02 -.504E+02 0.385E+01 -.283E+01 0.331E+01 0.566E-03 0.398E-03 0.200E-03
-.185E+01 0.146E+02 -.592E+02 0.141E+01 -.144E+02 0.649E+02 0.445E+00 -.225E+00 -.569E+01 0.424E-03 0.205E-03 -.991E-04
-.375E+02 0.287E+02 -.381E+02 0.414E+02 -.313E+02 0.413E+02 -.399E+01 0.267E+01 -.318E+01 0.587E-03 0.352E-03 0.249E-03
-.403E+02 -.250E+02 -.961E+01 0.450E+02 0.286E+02 0.971E+01 -.473E+01 -.359E+01 -.968E-01 0.245E-03 0.155E-03 -.987E-05
0.556E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.337E+01 0.103E+00 -.211E-03 0.364E-03 -.253E-03
0.414E+02 0.309E+02 0.387E+02 -.446E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 0.206E-03 0.473E-03 0.133E-03
0.479E+02 0.295E+02 0.112E+02 -.538E+02 -.295E+02 -.120E+02 0.589E+01 0.305E-01 0.819E+00 -.770E-06 0.105E-03 0.265E-03
-.457E+02 -.329E+02 -.478E+02 0.485E+02 0.371E+02 0.506E+02 -.282E+01 -.425E+01 -.280E+01 -.444E-03 -.301E-03 -.470E-03
-.680E+02 -.668E+01 -.524E+02 0.738E+02 0.600E+01 0.539E+02 -.576E+01 0.687E+00 -.154E+01 -.254E-03 0.133E-03 -.882E-04
0.611E+01 -.262E+02 -.578E+02 -.781E+01 0.278E+02 0.630E+02 0.170E+01 -.164E+01 -.519E+01 -.605E-03 -.127E-03 0.263E-03
0.732E+02 0.114E+02 -.270E+00 -.789E+02 -.122E+02 0.141E+01 0.572E+01 0.798E+00 -.114E+01 0.125E-03 -.294E-03 -.563E-04
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 -.423E-03 -.266E-04 -.476E-03
-.410E+02 -.187E+02 0.139E+02 0.468E+02 0.198E+02 -.149E+02 -.577E+01 -.112E+01 0.991E+00 -.536E-03 -.437E-04 -.120E-03
-.404E+02 0.217E+02 0.635E+02 0.427E+02 -.231E+02 -.688E+02 -.230E+01 0.136E+01 0.525E+01 0.323E-03 -.229E-03 0.182E-03
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.832E-04 0.365E-03 -.155E-03
0.229E+02 0.498E+02 0.552E+02 -.230E+02 -.549E+02 -.582E+02 0.615E-01 0.503E+01 0.301E+01 -.126E-03 -.907E-03 -.510E-03
0.382E+02 0.217E+02 0.613E+02 -.417E+02 -.223E+02 -.660E+02 0.354E+01 0.619E+00 0.462E+01 -.253E-03 -.150E-02 -.838E-03
-.908E-01 -.462E+02 -.372E+02 -.141E-01 0.512E+02 0.402E+02 0.105E+00 -.506E+01 -.296E+01 0.754E-03 0.401E-03 0.106E-02
-.277E+02 -.338E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.336E+01 -.467E+00 -.477E+01 0.509E-03 -.123E-03 0.651E-03
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.176E+02 0.500E+02 0.208E+01 -.138E+01 -.535E+01 -.137E-02 0.878E-03 0.923E-03
0.438E+02 -.295E+02 -.179E+02 -.487E+02 0.326E+02 0.183E+02 0.483E+01 -.311E+01 -.422E+00 -.845E-03 0.418E-03 0.255E-03
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.277E+02 -.297E+02 -.220E+01 0.152E+01 0.507E+01 0.621E-03 -.414E-03 -.937E-03
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.471E+00 0.133E-02 -.546E-03 -.117E-02
0.559E+02 0.243E+01 0.320E+02 -.614E+02 -.429E+01 -.363E+02 0.556E+01 0.185E+01 0.433E+01 0.256E-03 0.356E-03 0.682E-03
0.931E+01 -.178E+02 0.174E+02 -.122E+02 0.196E+02 -.222E+02 0.292E+01 -.180E+01 0.486E+01 -.858E-03 0.302E-03 -.110E-02
-----------------------------------------------------------------------------------------------
0.847E+01 0.487E+01 0.608E+02 0.199E-12 0.849E-12 -.172E-11 -.851E+01 -.488E+01 -.607E+02 0.197E-01 -.211E-01 -.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60865 6.01692 11.88977 -0.007346 0.001064 -0.006290
0.30087 6.71871 12.49099 0.003361 -0.007419 0.007863
0.38548 7.99384 11.91329 -0.003439 -0.015915 0.000432
12.77771 8.10688 10.88088 -0.005954 0.007583 -0.008144
1.30673 8.93890 12.34953 0.001841 -0.022197 0.011741
2.11934 8.52417 13.39790 0.004000 0.000845 0.009220
2.04648 7.20757 0.48951 0.002354 0.011050 -0.005469
1.14145 6.25271 0.04128 -0.001877 0.019807 -0.008822
2.89540 7.18072 1.70837 -0.003364 -0.007167 0.009081
3.01243 9.32342 0.76763 0.006424 -0.003068 0.008556
3.65439 9.08029 3.13702 0.003510 -0.011206 -0.028722
4.59157 10.10159 3.27489 0.008279 0.009047 0.005452
4.67966 10.81767 4.46982 0.007194 0.015184 0.008439
3.82315 10.49231 5.51957 0.011621 0.015415 0.003161
2.89254 9.45313 5.38981 -0.012721 0.008239 0.029131
2.80829 8.74742 4.20368 -0.006371 -0.003004 -0.003036
4.46930 12.29766 7.04126 0.005622 0.013607 0.006627
5.85769 12.40008 7.07820 -0.003883 0.000232 -0.001340
6.43732 0.05564 7.62744 0.007280 -0.002364 -0.000906
5.62700 1.06188 8.15611 0.010216 -0.006649 -0.003546
4.23490 0.96620 8.07670 -0.015548 0.003064 0.005887
3.66248 13.31776 7.53379 -0.010270 -0.013128 -0.007765
7.18089 2.08578 9.85533 0.003070 -0.000744 0.005001
7.30125 3.45639 10.42409 0.005496 0.004993 0.012463
6.34149 4.27011 9.81430 0.000693 0.004978 0.000813
5.65427 3.47199 8.77675 -0.011256 0.005250 -0.008669
6.13615 5.60078 10.16714 0.026591 -0.009210 0.018368
7.01073 6.08367 11.13299 -0.001399 0.008556 -0.000652
7.99061 5.27771 11.71824 0.000160 -0.004654 0.000825
8.16054 3.93292 11.40831 -0.015270 0.020528 -0.004796
8.84379 6.13135 12.57280 0.001689 -0.002705 -0.009201
7.20294 7.47663 11.61958 -0.000197 0.002863 -0.011198
9.26359 8.59041 12.56994 -0.011606 -0.004515 -0.006030
10.26332 8.49795 0.07674 -0.005477 0.001260 -0.004461
11.25292 9.47112 0.11240 0.003534 0.005452 -0.001433
11.22560 10.56127 12.67666 -0.009846 0.000641 -0.004749
10.19321 10.66460 11.74377 0.017142 0.006327 0.002594
9.21386 9.67846 11.68350 0.010275 -0.006101 0.003246
12.58120 11.97053 0.46000 0.009812 -0.003683 0.014196
0.45019 12.10375 0.83610 -0.002850 -0.000897 -0.001779
0.76869 12.50538 2.13961 0.002880 -0.005791 -0.006038
13.20911 12.80738 3.03189 0.008850 -0.002153 -0.000421
11.87562 12.78172 2.60069 0.001481 -0.002794 -0.000094
11.55686 12.34926 1.32966 -0.015205 0.003481 -0.002587
12.55457 12.33565 5.32855 0.010421 0.002677 -0.013110
12.60847 13.05509 6.60640 -0.001831 -0.008235 0.001495
0.19272 0.50312 6.50516 -0.000086 -0.006865 0.007750
0.67661 0.54876 5.08060 0.002655 -0.002387 -0.011164
0.61513 1.19291 7.63915 -0.000401 -0.002742 0.011743
13.31905 0.98878 8.79100 0.001447 0.013386 0.009319
12.15307 0.22835 8.76718 0.006402 -0.009526 -0.001026
11.78639 12.91560 7.71285 0.000307 0.004916 0.000428
11.45700 0.33663 10.06136 -0.008577 -0.005367 -0.003538
0.05122 1.51257 10.20804 -0.003922 -0.014237 -0.004287
11.92136 1.50021 12.22158 -0.004598 -0.006375 -0.003079
10.57103 1.51498 12.61952 0.007643 0.000129 -0.002386
10.20592 1.93149 0.41690 -0.002607 0.001613 -0.000510
11.17644 2.39928 1.30433 0.002553 0.001372 -0.001248
12.52217 2.36224 0.93059 -0.006560 0.000645 0.002697
12.89486 1.92147 13.14675 0.008386 -0.002278 -0.003339
9.78218 3.39645 3.06723 -0.010477 0.005268 0.002862
8.82942 4.03991 2.26966 -0.003011 0.000872 0.005500
7.76634 4.72440 2.86668 0.001901 -0.005475 -0.008599
7.64208 4.76853 4.25380 -0.009178 0.005163 -0.003503
8.58957 4.10694 5.04837 -0.010242 0.008191 0.001344
9.64759 3.42176 4.46416 0.012964 -0.008348 -0.005454
5.40610 5.39564 5.42203 0.009839 0.013699 0.003760
5.13223 6.53634 6.37183 -0.003472 -0.019045 -0.020720
6.24307 7.38791 6.36358 0.008847 0.004328 -0.006663
7.18656 6.89886 5.33525 -0.019216 -0.005999 0.013707
6.39122 8.46837 7.23032 0.002056 -0.007536 -0.010537
5.32138 8.67821 8.08793 0.004472 -0.002340 0.001781
4.16620 7.89504 8.04734 -0.007923 -0.001190 0.001000
4.03857 6.79185 7.20019 0.011919 0.000751 -0.002758
3.16572 8.51968 8.95876 -0.009616 -0.001129 0.003550
5.12506 9.77768 9.06243 -0.012344 0.001904 0.010368
3.06284 10.80824 10.03494 -0.008243 -0.020128 -0.011015
1.69889 10.96320 9.76471 0.000337 0.002388 -0.000151
1.03070 12.13079 10.12252 -0.009706 0.018159 0.003300
1.73533 13.20862 10.66685 -0.007382 0.001024 0.004992
3.06564 13.01093 11.05126 0.007092 -0.006950 0.003082
3.72167 11.81433 10.76199 0.001271 0.002974 0.003374
1.49754 3.66499 10.06190 -0.009507 0.000585 0.006320
0.09868 3.08584 10.21786 0.006642 0.006127 -0.016343
12.57089 3.61069 9.23254 -0.005304 0.010117 -0.008940
12.96719 4.31926 8.14974 0.005530 -0.007475 0.010281
0.90475 4.54547 7.86959 -0.000449 -0.004706 0.007110
1.86251 4.20476 8.76201 -0.006374 0.001683 -0.022641
11.08260 5.88244 7.94427 -0.023781 0.010786 0.030595
10.87384 7.00981 7.03156 0.010411 -0.009889 0.001517
11.51523 6.72550 5.81718 0.010317 -0.011050 -0.005091
12.30069 5.47871 5.99923 -0.014118 0.002836 0.017381
11.38995 7.55355 4.70476 0.016601 -0.014284 -0.019509
10.63577 8.70107 4.92432 -0.012760 0.004982 0.006467
10.11607 9.03179 6.17786 -0.003321 0.002020 0.004346
10.19351 8.19314 7.27681 -0.010318 0.000314 0.019261
9.33804 10.27916 6.05759 0.004527 -0.002204 -0.032327
10.10062 9.68532 3.94873 -0.004432 0.005908 -0.023189
8.61666 11.71103 4.17644 -0.008562 0.006799 -0.003612
7.81998 11.59779 3.03319 -0.007783 0.008407 -0.001840
7.02496 12.66933 2.62628 -0.006390 -0.001283 -0.009971
7.03085 0.38516 3.33990 0.005237 -0.000447 0.014991
7.87141 0.51119 4.45123 0.008353 -0.013576 -0.001724
8.66541 12.92062 4.88092 -0.003094 0.001428 0.002574
5.58049 1.73918 1.94590 -0.000658 0.010808 0.000290
4.39254 2.46777 2.05241 0.005976 -0.001958 -0.021881
3.74898 2.87552 0.88686 0.002164 -0.003292 0.000465
4.27036 2.58363 13.10194 -0.004571 0.004314 -0.008316
5.45473 1.85229 13.02034 0.005210 -0.006758 -0.011187
6.13027 1.42046 0.70201 -0.007425 0.001105 0.014780
12.06668 6.90980 10.97410 0.008147 0.000547 -0.000126
3.39264 8.50065 1.86409 -0.001785 -0.004536 0.012460
6.18628 2.17161 8.84583 0.008606 0.003130 0.004312
8.40575 7.46866 12.37157 0.006410 0.000185 0.006628
13.38804 13.02738 4.43051 0.010853 0.016252 -0.001879
12.28332 1.07648 10.90745 -0.017058 -0.008233 -0.001725
6.71896 5.64684 4.91487 0.008937 -0.002604 -0.008585
3.76731 9.68617 9.49681 -0.000237 -0.000267 0.002666
12.04540 5.04518 7.34536 0.004900 0.000068 -0.008882
9.31222 10.59456 4.69497 0.010845 -0.021516 0.010438
3.78567 11.12572 6.73745 -0.003939 -0.011880 -0.002114
12.18766 4.89286 12.13176 0.007461 0.009895 0.000527
12.53471 9.01301 10.09582 -0.004473 -0.019105 0.008689
3.09571 6.25221 2.47671 -0.001952 0.016089 -0.005464
3.32050 10.49624 0.62416 -0.006238 -0.018904 0.003854
12.25550 11.50592 12.67573 0.003679 0.002765 -0.009088
7.76138 1.07100 10.19992 -0.008349 -0.003751 -0.000401
4.79688 3.84787 7.98865 0.012967 -0.005188 0.001414
9.76300 5.76942 13.28979 -0.002313 0.009176 -0.001127
6.48918 8.44613 11.41044 0.004358 -0.000397 -0.001842
10.92809 2.77956 2.61619 -0.003628 0.000784 -0.007200
11.94470 11.30155 5.09112 -0.005990 -0.001366 0.005065
1.50935 1.27980 4.57657 -0.001379 -0.002965 -0.000119
10.34390 13.35024 10.34130 0.010045 0.002266 0.005024
2.26056 3.74345 11.03124 0.002906 -0.004939 -0.005098
1.23517 1.02585 10.84534 -0.010135 0.006101 -0.005875
4.70465 4.44991 5.13032 -0.008622 -0.010871 -0.004363
8.18168 7.45898 4.89725 0.022398 0.000501 -0.014375
2.02724 8.11910 9.17267 -0.003727 -0.002228 0.002440
5.93839 10.61655 9.40305 -0.003138 0.002300 -0.003433
6.20256 1.45622 3.14857 0.001142 0.006913 -0.002263
10.53592 5.67778 9.02719 0.005796 0.004887 -0.015940
13.04932 4.91604 5.21997 -0.001527 -0.001119 -0.007259
8.78006 10.89433 6.96271 0.000025 0.001102 0.018143
10.23840 9.70499 2.74017 -0.001511 0.000392 0.015854
1.34724 9.94639 11.94284 -0.000788 0.012349 -0.008687
1.04805 5.26594 0.49478 -0.002315 -0.006446 0.009580
5.22861 10.36559 2.43380 0.006877 0.004526 -0.006029
5.39340 11.63434 4.56213 -0.003743 0.000142 0.003628
2.21509 9.23717 6.21666 0.002538 0.013546 0.000828
2.06760 7.95545 4.09289 -0.000460 0.012028 -0.001410
6.50360 11.59675 6.73073 -0.002576 0.002095 -0.000867
7.52063 0.10980 7.72026 0.007777 0.004535 0.002147
3.60835 1.74445 8.50649 0.006943 -0.000616 -0.000641
2.58518 13.17389 7.52705 -0.004518 0.003590 -0.003162
5.37388 6.21954 9.69731 -0.004988 0.005775 -0.010361
8.93770 3.32496 11.87057 0.007691 -0.007889 0.005902
10.28346 7.68680 0.79603 -0.000618 -0.005699 0.008745
12.02563 9.42471 0.87817 0.000109 0.003911 0.001733
10.15079 11.51371 11.06465 0.009356 0.004573 -0.002524
8.41528 9.76687 10.94741 0.010522 -0.001473 0.001792
1.24848 11.84445 0.14047 -0.003488 -0.000875 0.005623
1.81165 12.54103 2.45582 -0.000002 -0.002145 0.008607
11.07811 13.07801 3.28133 -0.004423 -0.001055 0.001146
10.51717 12.28108 1.01253 0.004194 -0.002503 0.000294
1.48034 1.85365 7.60641 -0.000917 -0.008429 0.001482
10.92507 12.24636 7.74745 -0.011016 0.001154 -0.005185
9.80364 1.13984 11.94475 0.003382 -0.000549 -0.004119
9.15770 1.89413 0.71166 -0.005602 -0.001309 -0.000305
13.28225 2.68183 1.64541 -0.006316 -0.001384 0.004521
0.48242 1.88115 12.89300 0.003429 -0.002361 0.003617
8.95307 4.07388 1.19054 -0.000733 0.000940 0.002584
7.04769 5.25899 2.24383 -0.007161 0.000657 0.000482
8.50421 4.15364 6.13659 -0.000125 0.001301 -0.003411
10.39809 2.91737 5.07489 0.003598 0.002130 -0.005502
7.26620 9.11797 7.23943 -0.002319 -0.000674 -0.001019
3.14199 6.17658 7.18238 -0.007245 -0.004264 -0.003259
1.12305 10.16357 9.30620 -0.001657 -0.000745 -0.003424
13.43158 12.15483 9.96461 0.000232 0.001807 -0.002136
3.59654 0.33979 11.53550 -0.008925 -0.001928 -0.004095
4.76114 11.69209 11.05238 0.013843 0.003233 0.005288
13.24058 3.38172 11.22902 -0.000698 0.011747 0.004926
11.51424 3.44428 9.43938 0.015288 0.000100 -0.001952
1.17505 5.02390 6.92782 0.002231 -0.006742 -0.003196
2.91415 4.42242 8.58213 0.008523 -0.001192 -0.006387
11.81994 7.30362 3.73393 -0.006537 0.005183 0.007595
9.74271 8.43716 8.23939 0.007136 -0.005657 -0.004037
7.79685 10.65973 2.47880 -0.001028 0.004194 0.008880
6.36643 12.55607 1.76642 0.003840 -0.004039 0.001056
7.85778 1.44679 5.00635 0.001269 0.004027 -0.002635
9.29852 13.01038 5.76091 0.002762 0.014584 0.013391
4.00671 2.71832 3.04133 0.002041 0.005911 0.009795
2.83105 3.45993 0.96284 -0.009535 0.004715 0.007525
5.87114 1.57268 12.05210 -0.008126 -0.000836 0.008420
7.06747 0.87137 0.62481 0.003644 -0.002351 -0.002799
11.28531 6.65578 10.36096 0.005482 -0.008296 0.003722
3.74921 2.90464 12.20216 -0.003060 -0.001490 0.007760
-----------------------------------------------------------------------------------
total drift: -0.022402 -0.038867 0.036722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4937322870 eV
energy without entropy= -1428.5426231750 energy(sigma->0) = -1428.51002925
d Force = 0.1350445E-03[-0.624E-05, 0.276E-03] d Energy = 0.1713923E-03-0.363E-04
d Force =-0.5674658E+00[-0.568E+00,-0.567E+00] d Ewald =-0.5674661E+00 0.318E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1948100E-03 (-0.1361886E-01)
number of electron 692.0000048 magnetization
augmentation part 29.5093417 magnetization
free energy = -0.142849392695E+04 energy without entropy= -0.142854275072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2291323E-03 (-0.2902920E-03)
number of electron 692.0000048 magnetization
augmentation part 29.5092375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
0.9694
free energy = -0.142849415608E+04 energy without entropy= -0.142854303488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1559162E-04 (-0.7224743E-05)
number of electron 692.0000048 magnetization
augmentation part 29.5092819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
0.9530 1.9752
free energy = -0.142849414049E+04 energy without entropy= -0.142854293767E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.7280178E-06 (-0.3670122E-05)
number of electron 692.0000048 magnetization
augmentation part 29.5092819 magnetization
free energy = -0.142849414122E+04 energy without entropy= -0.142854296086E+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 -57.1264 2 -55.2144 3 -55.2316 4 -57.1464 5 -55.0742
6 -55.2792 7 -55.2974 8 -55.1824 9 -57.2199 10 -57.2410
11 -55.3348 12 -54.4175 13 -54.3002 14 -55.8531 15 -54.3555
16 -54.4712 17 -55.6658 18 -54.2423 19 -54.3406 20 -55.3873
21 -54.3940 22 -54.2297 23 -57.4065 24 -55.5156 25 -55.5135
26 -57.4515 27 -55.4169 28 -55.5225 29 -55.4866 30 -55.3335
31 -57.3824 32 -57.4322 33 -55.3046 34 -54.1091 35 -54.0605
36 -55.4190 37 -53.8694 38 -54.1313 39 -55.5618 40 -54.1276
41 -54.2961 42 -55.2452 43 -54.2552 44 -54.1130 45 -57.2945
46 -55.3201 47 -55.4026 48 -57.2895 49 -55.2709 50 -55.4753
51 -55.2404 52 -55.1861 53 -56.9276 54 -57.4862 55 -55.3649
56 -54.1951 57 -54.2828 58 -55.6919 59 -54.1685 60 -54.2632
61 -55.9731 62 -54.3771 63 -54.5519 64 -55.3974 65 -54.6582
66 -54.5009 67 -57.2073 68 -55.3804 69 -55.3779 70 -57.2676
71 -55.2186 72 -55.3225 73 -55.3683 74 -55.3007 75 -57.3082
76 -57.1600 77 -55.2943 78 -54.1575 79 -54.2123 80 -55.7392
81 -54.1260 82 -54.1731 83 -56.4372 84 -55.0108 85 -55.0079
86 -56.0223 87 -55.1696 88 -54.6052 89 -57.8505 90 -55.5853
91 -55.5915 92 -57.7040 93 -55.3981 94 -55.4258 95 -55.4081
96 -55.3879 97 -57.3346 98 -57.2762 99 -55.4326 100 -54.5306
101 -54.4170 102 -55.8494 103 -54.3014 104 -54.5054 105 -55.4521
106 -53.7803 107 -53.8400 108 -53.6372 109 -53.9691 110 -54.0373
111 -70.2504 112 -70.5957 113 -70.8936 114 -70.8514 115 -70.6737
116 -70.5501 117 -70.5820 118 -70.6792 119 -71.1692 120 -70.7829
121 -77.2448 122 -75.8187 123 -75.7926 124 -75.9217 125 -75.9791
126 -76.8459 127 -76.0784 128 -76.1734 129 -76.1244 130 -76.1362
131 -77.2894 132 -76.0746 133 -75.9254 134 -75.5111 135 -75.7455
136 -77.1807 137 -75.8369 138 -76.0035 139 -75.9950 140 -75.8687
141 -77.1242 142 -76.6747 143 -76.4291 144 -76.0507 145 -75.9691
146 -37.9370 147 -38.0895 148 -37.6047 149 -37.6127 150 -37.7348
151 -37.7467 152 -37.4599 153 -37.4895 154 -37.7329 155 -37.6308
156 -38.3896 157 -38.1947 158 -37.2700 159 -37.3973 160 -36.9424
161 -37.2627 162 -37.3149 163 -37.4048 164 -37.5614 165 -37.4214
166 -38.2684 167 -38.1024 168 -37.2284 169 -37.7066 170 -37.3965
171 -37.4232 172 -37.6093 173 -37.7089 174 -38.0186 175 -37.8506
176 -38.1587 177 -38.2515 178 -37.2565 179 -37.6606 180 -37.3605
181 -37.1895 182 -37.8541 183 -38.0899 184 -38.1715 185 -37.7293
186 -38.3164 187 -38.3515 188 -37.6906 189 -37.7335 190 -37.5868
191 -37.8016 192 -36.8760 193 -37.0358 194 -37.3279 195 -37.5690
196 -39.8297 197 -36.7980
E-fermi : -0.3762 XC(G=0): -7.3706 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9691 2.00000
2 -22.6540 2.00000
3 -22.6337 2.00000
4 -22.6066 2.00000
5 -22.5947 2.00000
6 -22.5553 2.00000
7 -22.5533 2.00000
8 -22.5178 2.00000
9 -22.4440 2.00000
10 -22.4221 2.00000
11 -22.3796 2.00000
12 -22.3717 2.00000
13 -22.3327 2.00000
14 -22.2601 2.00000
15 -22.1989 2.00000
16 -22.0831 2.00000
17 -22.0649 2.00000
18 -21.9594 2.00000
19 -21.9111 2.00000
20 -21.8693 2.00000
21 -21.8629 2.00000
22 -21.8433 2.00000
23 -21.7756 2.00000
24 -21.7150 2.00000
25 -21.4823 2.00000
26 -20.2601 2.00000
27 -19.9312 2.00000
28 -19.8630 2.00000
29 -19.8603 2.00000
30 -19.7484 2.00000
31 -19.7096 2.00000
32 -19.7061 2.00000
33 -19.6754 2.00000
34 -19.6335 2.00000
35 -19.3565 2.00000
36 -18.1487 2.00000
37 -18.0789 2.00000
38 -17.9499 2.00000
39 -17.9152 2.00000
40 -17.7262 2.00000
41 -17.2656 2.00000
42 -17.1123 2.00000
43 -17.0941 2.00000
44 -16.9576 2.00000
45 -16.8816 2.00000
46 -16.8230 2.00000
47 -16.7472 2.00000
48 -16.6680 2.00000
49 -16.5689 2.00000
50 -16.3889 2.00000
51 -16.0036 2.00000
52 -15.9326 2.00000
53 -15.8398 2.00000
54 -15.7316 2.00000
55 -15.5974 2.00000
56 -15.3413 2.00000
57 -15.2594 2.00000
58 -15.2282 2.00000
59 -15.0525 2.00000
60 -14.9835 2.00000
61 -14.9670 2.00000
62 -14.7628 2.00000
63 -14.7327 2.00000
64 -14.7023 2.00000
65 -14.4013 2.00000
66 -14.3208 2.00000
67 -14.2697 2.00000
68 -14.1978 2.00000
69 -14.1761 2.00000
70 -14.1533 2.00000
71 -14.0627 2.00000
72 -14.0073 2.00000
73 -13.9637 2.00000
74 -13.9519 2.00000
75 -13.9050 2.00000
76 -13.8460 2.00000
77 -13.6927 2.00000
78 -13.6301 2.00000
79 -13.4707 2.00000
80 -13.3647 2.00000
81 -13.0208 2.00000
82 -12.8990 2.00000
83 -12.8683 2.00000
84 -12.7613 2.00000
85 -12.6391 2.00000
86 -12.5409 2.00000
87 -12.5287 2.00000
88 -12.4839 2.00000
89 -12.4254 2.00000
90 -12.2652 2.00000
91 -12.1530 2.00000
92 -11.9836 2.00000
93 -11.9433 2.00000
94 -11.7170 2.00000
95 -11.6820 2.00000
96 -11.5985 2.00000
97 -11.4433 2.00000
98 -11.4291 2.00000
99 -11.3028 2.00000
100 -11.1847 2.00000
101 -11.1460 2.00000
102 -11.0508 2.00000
103 -11.0222 2.00000
104 -10.9743 2.00000
105 -10.9508 2.00000
106 -10.8762 2.00000
107 -10.8137 2.00000
108 -10.6687 2.00000
109 -10.6262 2.00000
110 -10.5486 2.00000
111 -10.5274 2.00000
112 -10.5046 2.00000
113 -10.3977 2.00000
114 -10.3546 2.00000
115 -10.3128 2.00000
116 -10.2501 2.00000
117 -10.2463 2.00000
118 -10.1792 2.00000
119 -10.1630 2.00000
120 -10.0791 2.00000
121 -10.0363 2.00000
122 -9.9840 2.00000
123 -9.8989 2.00000
124 -9.7783 2.00000
125 -9.6897 2.00000
126 -9.5505 2.00000
127 -9.4500 2.00000
128 -9.3957 2.00000
129 -9.3074 2.00000
130 -9.1964 2.00000
131 -9.1535 2.00000
132 -9.0963 2.00000
133 -9.0763 2.00000
134 -9.0214 2.00000
135 -8.9274 2.00000
136 -8.8397 2.00000
137 -8.7942 2.00000
138 -8.7792 2.00000
139 -8.7646 2.00000
140 -8.6853 2.00000
141 -8.6718 2.00000
142 -8.4433 2.00000
143 -8.3801 2.00000
144 -8.3262 2.00000
145 -8.2617 2.00000
146 -8.1225 2.00000
147 -8.0847 2.00000
148 -8.0563 2.00000
149 -7.9941 2.00000
150 -7.8828 2.00000
151 -7.8415 2.00000
152 -7.8229 2.00000
153 -7.7734 2.00000
154 -7.7610 2.00000
155 -7.6890 2.00000
156 -7.6464 2.00000
157 -7.6022 2.00000
158 -7.5516 2.00000
159 -7.5091 2.00000
160 -7.4028 2.00000
161 -7.3679 2.00000
162 -7.3202 2.00000
163 -7.2791 2.00000
164 -7.1925 2.00000
165 -7.1728 2.00000
166 -7.1364 2.00000
167 -7.1172 2.00000
168 -7.0996 2.00000
169 -7.0945 2.00000
170 -7.0801 2.00000
171 -7.0302 2.00000
172 -7.0088 2.00000
173 -6.9964 2.00000
174 -6.9794 2.00000
175 -6.9410 2.00000
176 -6.9127 2.00000
177 -6.8881 2.00000
178 -6.8654 2.00000
179 -6.8307 2.00000
180 -6.7996 2.00000
181 -6.7892 2.00000
182 -6.7715 2.00000
183 -6.7236 2.00000
184 -6.7174 2.00000
185 -6.6667 2.00000
186 -6.6639 2.00000
187 -6.6369 2.00000
188 -6.6158 2.00000
189 -6.5664 2.00000
190 -6.5503 2.00000
191 -6.5005 2.00000
192 -6.4551 2.00000
193 -6.4361 2.00000
194 -6.4166 2.00000
195 -6.3745 2.00000
196 -6.3567 2.00000
197 -6.3534 2.00000
198 -6.3326 2.00000
199 -6.3134 2.00000
200 -6.2696 2.00000
201 -6.2476 2.00000
202 -6.2039 2.00000
203 -6.1710 2.00000
204 -6.1576 2.00000
205 -6.1229 2.00000
206 -6.1010 2.00000
207 -6.0839 2.00000
208 -6.0749 2.00000
209 -6.0276 2.00000
210 -6.0018 2.00000
211 -5.9821 2.00000
212 -5.9723 2.00000
213 -5.9269 2.00000
214 -5.9197 2.00000
215 -5.8921 2.00000
216 -5.8828 2.00000
217 -5.8685 2.00000
218 -5.8455 2.00000
219 -5.8261 2.00000
220 -5.8026 2.00000
221 -5.7753 2.00000
222 -5.7473 2.00000
223 -5.7299 2.00000
224 -5.6882 2.00000
225 -5.6676 2.00000
226 -5.6577 2.00000
227 -5.6145 2.00000
228 -5.5930 2.00000
229 -5.5525 2.00000
230 -5.5280 2.00000
231 -5.5077 2.00000
232 -5.4950 2.00000
233 -5.4933 2.00000
234 -5.4384 2.00000
235 -5.4273 2.00000
236 -5.3782 2.00000
237 -5.3547 2.00000
238 -5.3338 2.00000
239 -5.3023 2.00000
240 -5.2833 2.00000
241 -5.2598 2.00000
242 -5.2311 2.00000
243 -5.2181 2.00000
244 -5.1840 2.00000
245 -5.1655 2.00000
246 -5.1539 2.00000
247 -5.0952 2.00000
248 -5.0794 2.00000
249 -5.0685 2.00000
250 -5.0542 2.00000
251 -5.0337 2.00000
252 -4.9866 2.00000
253 -4.9564 2.00000
254 -4.9412 2.00000
255 -4.9127 2.00000
256 -4.8940 2.00000
257 -4.8291 2.00000
258 -4.8182 2.00000
259 -4.7937 2.00000
260 -4.7595 2.00000
261 -4.7453 2.00000
262 -4.7114 2.00000
263 -4.6692 2.00000
264 -4.6170 2.00000
265 -4.6055 2.00000
266 -4.5381 2.00000
267 -4.4660 2.00000
268 -4.3730 2.00000
269 -4.3227 2.00000
270 -4.2912 2.00000
271 -4.2683 2.00000
272 -4.1242 2.00000
273 -4.1186 2.00000
274 -4.0873 2.00000
275 -4.0591 2.00000
276 -3.9697 2.00000
277 -3.9663 2.00000
278 -3.8454 2.00000
279 -3.7895 2.00000
280 -3.6849 2.00000
281 -3.5812 2.00000
282 -3.5398 2.00000
283 -3.4282 2.00000
284 -3.4198 2.00000
285 -3.3987 2.00000
286 -3.3864 2.00000
287 -3.2522 2.00000
288 -3.1129 2.00000
289 -3.0392 2.00000
290 -2.9640 2.00000
291 -2.9127 2.00000
292 -2.8822 2.00000
293 -2.8484 2.00000
294 -2.8460 2.00000
295 -2.8267 2.00000
296 -2.7901 2.00000
297 -2.7600 2.00000
298 -2.7291 2.00000
299 -2.7185 2.00000
300 -2.6578 2.00000
301 -2.6116 2.00000
302 -2.6037 2.00000
303 -2.5780 2.00000
304 -2.5376 2.00000
305 -2.4916 2.00000
306 -2.4706 2.00000
307 -2.4517 2.00000
308 -2.3694 2.00000
309 -2.3547 2.00000
310 -2.3483 2.00000
311 -2.3315 2.00000
312 -2.2972 2.00000
313 -2.2789 2.00000
314 -2.2672 2.00000
315 -2.2114 2.00000
316 -2.1960 2.00000
317 -2.1639 2.00000
318 -2.0538 2.00000
319 -1.9671 2.00000
320 -1.9168 2.00000
321 -1.8742 2.00000
322 -1.8396 2.00000
323 -1.8280 2.00000
324 -1.7939 2.00000
325 -1.7833 2.00000
326 -1.7692 2.00000
327 -1.7526 2.00000
328 -1.7204 2.00000
329 -1.6634 2.00000
330 -1.6226 2.00000
331 -1.6165 2.00000
332 -1.5387 2.00000
333 -1.5278 2.00000
334 -1.4832 2.00000
335 -1.4774 2.00000
336 -1.4459 2.00000
337 -1.4301 2.00000
338 -1.3914 2.00000
339 -1.3717 2.00000
340 -1.2978 2.00000
341 -1.1857 2.00000
342 -0.8751 2.00237
343 -0.7011 2.04386
344 -0.6293 2.07043
345 -0.5342 1.97476
346 -0.5131 1.90856
347 0.5086 -0.00000
348 0.6136 -0.00000
349 0.8116 -0.00000
350 0.8703 -0.00000
351 1.0465 -0.00000
352 1.1729 -0.00000
353 1.6269 -0.00000
354 1.6463 -0.00000
355 1.7959 -0.00000
356 1.8185 -0.00000
357 1.8684 -0.00000
358 1.9367 -0.00000
359 1.9528 -0.00000
360 2.1393 -0.00000
361 2.2018 -0.00000
362 2.7053 -0.00000
363 2.9413 -0.00000
364 3.0384 -0.00000
365 3.0499 -0.00000
366 3.1034 -0.00000
367 3.1928 -0.00000
368 3.2158 -0.00000
369 3.2492 -0.00000
370 3.3302 -0.00000
371 3.3450 -0.00000
372 3.3824 -0.00000
373 3.4092 -0.00000
374 3.5015 -0.00000
375 3.5728 -0.00000
376 3.5753 -0.00000
377 3.6160 -0.00000
378 3.6353 -0.00000
379 3.7150 -0.00000
380 3.8016 -0.00000
381 3.8393 -0.00000
382 4.0151 -0.00000
383 4.0982 -0.00000
384 4.2007 -0.00000
385 4.4270 -0.00000
386 4.5923 -0.00000
387 4.6258 -0.00000
388 4.6564 -0.00000
389 4.6805 -0.00000
390 4.6973 -0.00000
391 4.7506 -0.00000
392 4.7835 -0.00000
393 4.8261 -0.00000
394 4.8492 -0.00000
395 4.8967 -0.00000
396 4.9648 0.00000
397 4.9842 0.00000
398 5.0135 0.00000
399 5.0336 0.00000
400 5.0573 0.00000
401 5.0737 0.00000
402 5.1221 0.00000
403 5.1316 0.00000
404 5.1632 0.00000
405 5.2468 0.00000
406 5.2748 0.00000
407 5.4043 0.00000
408 5.4503 0.00000
409 5.4991 0.00000
410 5.5619 0.00000
411 5.6364 0.00000
412 5.7002 0.00000
413 5.7394 0.00000
414 5.8317 0.00000
415 5.9064 0.00000
416 5.9769 0.00000
417 6.0195 0.00000
418 6.1138 0.00000
419 6.1831 0.00000
420 6.2067 0.00000
421 6.2504 0.00000
422 6.3083 0.00000
423 6.3572 0.00000
424 6.3928 0.00000
425 6.4031 0.00000
426 6.4613 0.00000
427 6.5469 0.00000
428 6.5956 0.00000
429 6.6280 0.00000
430 6.7060 0.00000
431 6.7303 0.00000
432 6.7478 0.00000
433 6.7619 0.00000
434 6.8113 0.00000
435 6.8219 0.00000
436 6.8811 0.00000
437 6.9153 0.00000
438 6.9448 0.00000
439 6.9676 0.00000
440 7.0264 0.00000
441 7.0342 0.00000
442 7.0630 0.00000
443 7.1077 0.00000
444 7.1651 0.00000
445 7.1749 0.00000
446 7.2069 0.00000
447 7.2272 0.00000
448 7.2574 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.117 -4.353 -0.453 -0.030 -0.312 -0.106 -0.003 -0.070
-4.353 2.230 0.286 0.052 0.239 0.067 0.003 0.045
-0.453 0.286 1.887 -0.198 0.246 0.204 -0.039 0.035
-0.030 0.052 -0.198 1.397 0.209 -0.039 0.118 0.027
-0.312 0.239 0.246 0.209 1.525 0.034 0.027 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3806.29773 71.60275 -2989.77545 -203.81658 2288.90943 1127.83821
Hartree 6004.02279 9645.35754 6506.52082 -323.27366 1164.53799 212.90959
E(xc) -2772.60937 -2774.49900 -2772.22945 0.97895 5.89630 4.90353
Local -10832.57056-18444.25727-12209.22209 553.52963 -3380.21055 -1260.76418
n-local -1260.04404 -1258.79941 -1258.01657 -8.09259 0.00727 -5.21646
augment 137.05563 139.36278 140.81335 -0.36191 2.27763 0.23715
Kinetic 11610.83038 11705.10044 11662.54735 -17.47131 -83.55842 -75.54500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3138130 -15.8330942 -19.0629686 1.4925320 -2.1403441 4.3628373
in kB -12.6592225 -10.3777883 -12.4948068 0.9782788 -1.4028868 2.8596180
external PRESSURE = -11.8439392 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.136E+02 -.765E+02 0.526E+02 0.147E+02 0.788E+02 -.354E+01 -.115E+01 -.227E+01 -.718E-03 0.843E-03 0.181E-03
-.558E+02 0.706E+02 -.959E+02 0.563E+02 -.713E+02 0.965E+02 -.524E+00 0.650E+00 -.580E+00 -.176E-02 0.139E-02 0.248E-04
-.516E+02 -.250E+02 -.192E+02 0.522E+02 0.260E+02 0.190E+02 -.602E+00 -.106E+01 0.203E+00 -.195E-02 0.148E-03 0.615E-03
-.289E+02 -.293E+01 -.392E+01 0.324E+02 0.378E+01 0.656E+01 -.355E+01 -.843E+00 -.264E+01 0.249E-03 -.251E-02 0.417E-02
-.542E+02 -.756E+02 -.481E+01 0.543E+02 0.790E+02 0.314E+01 -.163E+00 -.340E+01 0.167E+01 -.162E-02 0.642E-03 0.892E-03
-.596E+02 -.741E+01 0.224E+01 0.591E+02 0.788E+01 -.338E+01 0.530E+00 -.472E+00 0.115E+01 -.177E-02 0.107E-02 0.110E-02
-.399E+02 0.109E+03 -.433E+02 0.394E+02 -.110E+03 0.430E+02 0.453E+00 0.108E+01 0.271E+00 -.226E-02 0.218E-02 0.721E-03
-.357E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.125E+03 0.249E+00 0.293E+01 -.119E+01 -.231E-02 0.223E-02 -.310E-03
-.961E+01 0.696E+02 0.273E+02 0.710E+01 -.704E+02 -.308E+02 0.250E+01 0.811E+00 0.347E+01 -.209E-02 0.293E-02 0.574E-03
-.446E+02 0.231E+02 0.221E+02 0.417E+02 -.251E+02 -.250E+02 0.289E+01 0.195E+01 0.287E+01 -.171E-02 0.392E-03 0.112E-02
-.327E+02 0.229E+02 0.864E+01 0.340E+02 -.203E+02 -.310E+01 -.130E+01 -.253E+01 -.555E+01 -.182E-02 0.371E-04 -.210E-02
-.975E+02 -.432E+02 0.117E+03 0.990E+02 0.439E+02 -.118E+03 -.152E+01 -.675E+00 0.128E+01 -.209E-02 -.890E-03 0.128E-03
-.614E+02 -.899E+02 0.923E+02 0.633E+02 0.913E+02 -.929E+02 -.195E+01 -.145E+01 0.599E+00 -.253E-02 -.150E-02 0.731E-03
0.359E+02 -.381E+01 0.101E+03 -.360E+02 0.553E+00 -.108E+03 0.115E+00 0.326E+01 0.674E+01 -.128E-02 -.151E-03 -.135E-02
0.147E+03 0.601E+02 -.536E+01 -.148E+03 -.607E+02 0.642E+01 0.135E+01 0.607E+00 -.105E+01 -.172E-02 0.744E-03 0.242E-03
0.129E+03 0.994E+02 0.462E+01 -.131E+03 -.100E+03 -.459E+01 0.147E+01 0.912E+00 -.187E-01 -.183E-02 0.492E-03 -.121E-02
-.136E+02 -.722E+02 0.717E+02 0.173E+02 0.788E+02 -.699E+02 -.363E+01 -.654E+01 -.172E+01 -.799E-03 0.437E-03 0.818E-03
-.104E+03 0.956E+01 0.630E+02 0.105E+03 -.112E+02 -.633E+02 -.196E+01 0.163E+01 0.275E+00 -.146E-02 -.226E-03 0.182E-02
-.140E+03 -.168E+02 0.231E+02 0.142E+03 0.164E+02 -.234E+02 -.223E+01 0.415E+00 0.323E+00 -.101E-02 -.544E-03 0.186E-02
-.264E+02 -.211E+01 0.363E+02 0.239E+02 -.324E+01 -.395E+02 0.252E+01 0.535E+01 0.316E+01 -.241E-03 -.947E-03 0.144E-02
0.624E+02 -.836E+02 0.126E+02 -.638E+02 0.845E+02 -.119E+02 0.143E+01 -.831E+00 -.722E+00 -.465E-03 -.143E-02 0.656E-03
0.914E+02 -.600E+02 0.642E+02 -.934E+02 0.600E+02 -.643E+02 0.198E+01 -.503E-01 0.529E-01 -.651E-03 -.873E-03 0.785E-03
-.340E+02 -.164E+02 -.255E+02 0.350E+02 0.199E+02 0.278E+02 -.930E+00 -.354E+01 -.232E+01 0.449E-03 -.183E-02 0.164E-03
-.429E+02 0.287E+02 -.464E+02 0.438E+02 -.287E+02 0.473E+02 -.962E+00 -.367E-01 -.912E+00 0.135E-02 0.351E-03 -.263E-03
0.345E+02 -.470E+02 -.107E+02 -.350E+02 0.481E+02 0.111E+02 0.470E+00 -.110E+01 -.336E+00 0.180E-02 -.556E-05 -.196E-03
-.296E+02 -.309E+02 -.223E+02 0.311E+02 0.339E+02 0.253E+02 -.157E+01 -.296E+01 -.296E+01 0.121E-02 -.137E-02 0.571E-03
0.106E+03 -.647E+02 -.273E+01 -.108E+03 0.665E+02 0.145E+01 0.232E+01 -.179E+01 0.128E+01 0.194E-02 0.147E-02 -.109E-03
0.983E+02 -.195E+02 -.290E+02 -.992E+02 0.195E+02 0.282E+02 0.897E+00 0.145E-01 0.768E+00 0.313E-02 0.156E-02 -.359E-03
0.291E+02 0.523E+02 -.660E+02 -.287E+02 -.535E+02 0.659E+02 -.392E+00 0.125E+01 0.124E+00 0.197E-02 0.208E-02 -.111E-02
-.469E+02 0.828E+02 -.777E+02 0.494E+02 -.850E+02 0.794E+02 -.248E+01 0.216E+01 -.169E+01 0.166E-02 0.110E-02 -.822E-03
0.831E+02 0.255E+02 -.414E+02 -.851E+02 -.285E+02 0.389E+02 0.204E+01 0.298E+01 0.248E+01 0.138E-02 0.245E-02 -.182E-02
0.648E+02 0.180E+02 -.504E+02 -.660E+02 -.217E+02 0.486E+02 0.126E+01 0.374E+01 0.173E+01 0.417E-02 -.882E-03 -.455E-03
0.790E+02 -.556E+02 -.594E+02 -.748E+02 0.611E+02 0.603E+02 -.417E+01 -.550E+01 -.885E+00 0.206E-02 -.638E-03 -.140E-02
0.273E+02 0.599E+02 -.143E+03 -.269E+02 -.613E+02 0.145E+03 -.402E+00 0.133E+01 -.251E+01 0.144E-02 0.163E-02 -.301E-02
-.395E+02 0.551E+02 -.126E+03 0.406E+02 -.555E+02 0.127E+03 -.107E+01 0.468E+00 -.148E+01 0.198E-02 0.358E-02 -.348E-02
0.710E+02 0.124E+02 -.353E+01 -.764E+02 -.171E+02 0.327E+01 0.539E+01 0.470E+01 0.258E+00 0.270E-02 0.636E-03 0.748E-03
0.116E+03 -.860E+02 0.767E+02 -.117E+03 0.886E+02 -.788E+02 0.617E+00 -.260E+01 0.216E+01 0.490E-02 -.848E-03 0.293E-02
0.134E+03 -.801E+02 0.652E+02 -.135E+03 0.811E+02 -.673E+02 0.107E+01 -.966E+00 0.206E+01 0.335E-02 -.209E-02 0.139E-02
-.420E+02 -.759E+01 -.548E+02 0.437E+02 0.982E+01 0.612E+02 -.169E+01 -.223E+01 -.639E+01 0.530E-05 -.168E-02 -.138E-02
-.162E+03 0.360E+01 0.277E+01 0.165E+03 -.424E+01 -.392E+01 -.203E+01 0.640E+00 0.115E+01 -.529E-02 -.223E-02 -.104E-02
-.189E+03 -.175E+02 -.240E+02 0.191E+03 0.171E+02 0.242E+02 -.218E+01 0.379E+00 -.128E+00 -.496E-02 -.199E-02 -.289E-03
-.769E+02 -.291E+02 0.199E+02 0.762E+02 0.281E+02 -.264E+02 0.698E+00 0.101E+01 0.650E+01 0.163E-04 -.129E-02 -.150E-02
0.800E+02 -.502E+02 -.393E+02 -.814E+02 0.507E+02 0.399E+02 0.141E+01 -.501E+00 -.646E+00 0.496E-02 -.967E-03 -.232E-02
0.129E+03 -.907E+01 -.145E+02 -.131E+03 0.932E+01 0.142E+02 0.212E+01 -.239E+00 0.310E+00 0.502E-02 -.175E-02 -.413E-02
-.292E+02 -.885E+01 -.350E+02 0.289E+02 0.109E+02 0.388E+02 0.269E+00 -.201E+01 -.388E+01 0.173E-02 0.462E-03 -.135E-02
0.490E+02 0.288E+02 0.863E+01 -.498E+02 -.291E+02 -.763E+01 0.841E+00 0.284E+00 -.989E+00 0.493E-03 0.280E-03 0.686E-03
-.509E+02 -.620E+02 0.586E+02 0.515E+02 0.629E+02 -.581E+02 -.611E+00 -.995E+00 -.467E+00 -.894E-03 -.770E-03 0.641E-03
-.395E+02 -.486E+02 0.127E+02 0.388E+02 0.493E+02 -.861E+01 0.768E+00 -.709E+00 -.408E+01 -.161E-02 -.164E-02 -.808E-03
-.102E+03 -.790E+02 0.989E+02 0.104E+03 0.808E+02 -.990E+02 -.244E+01 -.185E+01 0.135E+00 -.106E-02 -.660E-03 0.147E-02
-.198E+02 -.180E+02 0.916E+02 0.206E+02 0.179E+02 -.923E+02 -.790E+00 0.735E-01 0.620E+00 -.739E-03 -.126E-02 0.131E-02
0.114E+03 0.445E+02 0.795E+02 -.115E+03 -.452E+02 -.798E+02 0.902E+00 0.684E+00 0.316E+00 0.122E-02 0.164E-03 0.181E-02
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.852E+02 -.263E+02 0.257E+01 0.226E+01 -.272E+00 0.143E-02 0.562E-03 0.110E-02
0.738E+02 0.296E+02 0.623E+02 -.726E+02 -.308E+02 -.659E+02 -.122E+01 0.116E+01 0.359E+01 0.364E-02 0.945E-03 0.224E-02
-.184E+02 -.440E+02 0.123E+02 0.174E+02 0.474E+02 -.168E+02 0.988E+00 -.341E+01 0.451E+01 -.283E-02 -.256E-02 0.601E-03
0.376E+02 -.156E+02 -.691E+02 -.393E+02 0.173E+02 0.748E+02 0.171E+01 -.176E+01 -.571E+01 -.195E-03 -.240E-02 -.696E-03
0.160E+03 0.220E+02 0.445E+01 -.163E+03 -.227E+02 -.598E+01 0.244E+01 0.745E+00 0.152E+01 0.431E-02 -.708E-03 -.356E-03
0.156E+03 0.155E+02 -.283E+02 -.158E+03 -.161E+02 0.280E+02 0.153E+01 0.618E+00 0.246E+00 0.456E-02 0.393E-04 -.119E-02
-.153E+02 -.383E+02 -.259E+02 0.170E+02 0.365E+02 0.186E+02 -.174E+01 0.181E+01 0.727E+01 0.116E-02 -.814E-03 -.295E-02
-.151E+03 -.864E+02 -.125E+03 0.153E+03 0.871E+02 0.126E+03 -.171E+01 -.711E+00 -.879E+00 -.222E-02 -.134E-02 -.699E-03
-.144E+03 -.389E+02 -.993E+02 0.146E+03 0.387E+02 0.997E+02 -.227E+01 0.270E+00 -.355E+00 -.295E-02 -.262E-02 -.160E-02
0.243E+01 -.263E+02 -.154E+02 -.843E+01 0.297E+02 0.179E+02 0.600E+01 -.347E+01 -.244E+01 0.936E-03 0.230E-02 -.434E-03
0.373E+02 -.377E+02 0.104E+03 -.378E+02 0.382E+02 -.107E+03 0.476E+00 -.538E+00 0.262E+01 0.251E-02 0.194E-02 0.269E-03
0.970E+02 -.628E+02 0.127E+03 -.979E+02 0.637E+02 -.128E+03 0.886E+00 -.926E+00 0.109E+01 0.268E-02 0.197E-02 0.491E-03
0.308E+02 0.402E+02 0.479E+02 -.272E+02 -.440E+02 -.509E+02 -.363E+01 0.388E+01 0.305E+01 0.110E-02 0.213E-02 -.172E-03
-.171E+02 0.499E+02 -.114E+03 0.170E+02 -.497E+02 0.115E+03 0.339E-01 -.199E+00 -.928E+00 0.139E-02 0.188E-02 -.700E-04
-.760E+02 0.533E+02 -.943E+02 0.770E+02 -.541E+02 0.954E+02 -.985E+00 0.783E+00 -.113E+01 0.234E-02 0.143E-02 -.409E-05
0.552E+02 -.161E+01 0.406E+02 -.568E+02 0.431E+01 -.378E+02 0.166E+01 -.270E+01 -.282E+01 -.853E-03 0.588E-03 -.833E-03
0.825E+02 0.511E+02 0.435E+02 -.836E+02 -.516E+02 -.431E+02 0.111E+01 0.557E+00 -.415E+00 -.709E-03 0.159E-02 -.172E-03
-.303E+02 -.225E+02 0.200E+02 0.304E+02 0.235E+02 -.193E+02 -.161E+00 -.955E+00 -.676E+00 -.508E-03 0.578E-03 -.251E-04
0.390E+02 -.953E+01 0.209E+02 -.415E+02 0.113E+02 -.178E+02 0.243E+01 -.175E+01 -.307E+01 -.102E-02 -.553E-03 0.314E-03
-.117E+03 -.443E+02 -.414E+01 0.119E+03 0.464E+02 0.406E+01 -.267E+01 -.212E+01 0.745E-01 0.656E-04 -.157E-04 -.158E-03
-.792E+02 0.188E+02 -.183E+02 0.803E+02 -.185E+02 0.179E+02 -.108E+01 -.259E+00 0.358E+00 -.101E-02 0.178E-03 -.216E-03
0.582E+02 0.919E+02 0.505E+00 -.587E+02 -.927E+02 -.124E+01 0.567E+00 0.761E+00 0.738E+00 -.183E-02 0.706E-03 -.140E-03
0.139E+03 0.961E+02 0.388E+02 -.142E+03 -.979E+02 -.390E+02 0.241E+01 0.176E+01 0.194E+00 -.117E-02 0.138E-02 -.144E-03
-.688E+01 0.751E+02 0.289E+01 0.934E+01 -.774E+02 -.559E+01 -.245E+01 0.225E+01 0.269E+01 -.318E-02 0.846E-03 0.375E-03
-.523E+02 0.447E+02 -.425E+02 0.535E+02 -.476E+02 0.395E+02 -.119E+01 0.289E+01 0.294E+01 -.227E-02 0.767E-04 -.117E-03
-.184E+02 0.111E+01 -.744E+02 0.154E+02 0.421E+01 0.766E+02 0.299E+01 -.533E+01 -.212E+01 -.209E-02 -.265E-03 -.445E-03
0.773E+02 0.652E+02 0.537E+02 -.791E+02 -.669E+02 -.552E+02 0.178E+01 0.164E+01 0.149E+01 -.138E-03 0.560E-04 0.132E-03
0.720E+02 0.622E+02 0.146E+02 -.740E+02 -.630E+02 -.149E+02 0.208E+01 0.828E+00 0.335E+00 -.902E-03 -.804E-03 0.210E-03
-.746E+02 0.336E+02 -.643E+02 0.779E+02 -.401E+02 0.629E+02 -.327E+01 0.659E+01 0.137E+01 -.213E-02 -.219E-02 -.642E-03
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.170E+01 -.118E+01 -.876E+00 -.162E-02 -.163E-02 -.106E-02
-.154E+03 -.237E+02 -.147E+03 0.157E+03 0.238E+02 0.149E+03 -.256E+01 -.100E+00 -.148E+01 -.184E-02 -.119E-02 -.920E-03
-.469E+02 -.545E+02 0.329E+02 0.439E+02 0.544E+02 -.368E+02 0.299E+01 0.146E+00 0.390E+01 -.446E-03 -.891E-03 -.933E-03
0.386E+00 -.716E+02 -.467E+02 0.279E+00 0.728E+02 0.487E+02 -.658E+00 -.123E+01 -.204E+01 -.122E-02 -.149E-02 0.801E-04
0.118E+03 0.803E+00 0.124E+02 -.120E+03 -.187E+01 -.116E+02 0.203E+01 0.108E+01 -.781E+00 -.728E-03 -.448E-03 -.652E-03
-.216E+02 0.835E+01 0.830E+02 0.253E+02 -.118E+02 -.794E+02 -.368E+01 0.348E+01 -.363E+01 -.324E-03 -.728E-03 -.731E-03
-.835E+02 -.708E+02 0.156E+03 0.851E+02 0.714E+02 -.158E+03 -.160E+01 -.602E+00 0.142E+01 -.600E-03 -.101E-02 -.173E-03
-.134E+03 -.561E+02 0.685E+02 0.137E+03 0.559E+02 -.687E+02 -.319E+01 0.164E+00 0.131E+00 -.109E-02 -.915E-03 -.615E-03
0.410E+02 -.240E+02 0.554E+02 -.416E+02 0.284E+02 -.578E+02 0.556E+00 -.440E+01 0.249E+01 0.104E-02 0.141E-03 -.982E-03
0.949E+01 -.263E+02 -.195E+02 -.102E+02 0.278E+02 0.194E+02 0.703E+00 -.152E+01 0.457E-01 0.578E-03 -.880E-03 0.101E-02
-.758E+02 0.745E+01 0.111E+03 0.759E+02 -.657E+01 -.112E+03 -.675E-01 -.882E+00 0.138E+01 0.723E-03 -.110E-02 -.722E-03
-.153E+02 -.258E+02 0.963E+02 0.130E+02 0.298E+02 -.979E+02 0.230E+01 -.402E+01 0.157E+01 0.635E-03 -.175E-02 -.178E-02
-.132E+03 0.541E+02 0.166E+03 0.132E+03 -.547E+02 -.169E+03 -.870E+00 0.598E+00 0.297E+01 0.140E-02 -.111E-02 -.108E-02
-.105E+03 0.534E+02 0.798E+02 0.106E+03 -.541E+02 -.805E+02 -.522E+00 0.727E+00 0.713E+00 0.175E-02 -.893E-03 -.926E-03
-.453E+02 -.289E+01 -.803E+02 0.455E+02 0.258E+01 0.812E+02 -.220E+00 0.309E+00 -.827E+00 0.886E-03 -.379E-03 0.151E-02
0.233E+02 -.375E+02 -.136E+03 -.249E+02 0.384E+02 0.138E+03 0.160E+01 -.883E+00 -.268E+01 0.428E-03 -.528E-04 0.157E-02
-.180E+02 0.209E+02 -.455E+02 0.202E+02 -.245E+02 0.466E+02 -.227E+01 0.361E+01 -.113E+01 0.374E-03 -.137E-03 0.456E-02
-.282E+02 0.708E+02 0.372E+02 0.308E+02 -.738E+02 -.349E+02 -.254E+01 0.304E+01 -.234E+01 0.322E-02 -.240E-02 -.684E-03
0.407E+02 -.334E+02 0.624E+02 -.438E+02 0.383E+02 -.647E+02 0.316E+01 -.491E+01 0.234E+01 0.162E-02 -.353E-03 0.101E-02
0.658E+02 0.831E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.604E+00 0.165E+01 0.112E+01 -.142E-03 -.420E-02 -.345E-02
0.834E+02 0.477E+02 0.161E+03 -.844E+02 -.486E+02 -.162E+03 0.993E+00 0.849E+00 0.173E+01 0.114E-02 -.641E-02 -.267E-02
0.183E+02 0.141E+02 0.299E+02 -.140E+02 -.196E+02 -.286E+02 -.432E+01 0.551E+01 -.133E+01 0.472E-02 -.439E-02 0.234E-02
-.884E+01 -.110E+03 -.661E+02 0.915E+01 0.112E+03 0.674E+02 -.303E+00 -.192E+01 -.127E+01 0.515E-02 -.351E-03 0.574E-02
-.449E+02 -.960E+02 -.713E+02 0.458E+02 0.967E+02 0.727E+02 -.911E+00 -.701E+00 -.136E+01 0.312E-02 0.169E-02 0.416E-02
0.634E+02 -.423E+01 0.322E+02 -.675E+02 0.613E+01 -.387E+02 0.406E+01 -.190E+01 0.649E+01 -.185E-02 0.203E-02 -.313E-02
0.112E+03 -.487E+02 -.873E+02 -.114E+03 0.497E+02 0.892E+02 0.187E+01 -.100E+01 -.191E+01 -.719E-02 0.544E-02 0.303E-03
0.108E+03 -.740E+02 -.426E+02 -.109E+03 0.747E+02 0.422E+02 0.963E+00 -.687E+00 0.327E+00 -.571E-02 0.353E-02 0.848E-03
0.452E+02 -.430E+02 0.295E+02 -.465E+02 0.438E+02 -.313E+02 0.130E+01 -.846E+00 0.180E+01 -.278E-02 0.875E-03 -.268E-02
-.270E+02 0.451E+02 0.581E+02 0.267E+02 -.449E+02 -.592E+02 0.320E+00 -.214E+00 0.110E+01 0.236E-02 -.192E-02 -.599E-02
-.610E+02 0.710E+02 0.534E+02 0.621E+02 -.715E+02 -.546E+02 -.107E+01 0.457E+00 0.124E+01 0.333E-02 -.166E-02 -.736E-02
0.108E+03 0.551E+01 0.641E+02 -.113E+03 -.535E+01 -.656E+02 0.496E+01 -.164E+00 0.147E+01 0.715E-03 0.952E-03 0.210E-02
-.129E+03 0.351E+02 -.858E+01 0.138E+03 -.363E+02 0.755E+01 -.825E+01 0.114E+01 0.104E+01 -.271E-02 0.126E-02 -.447E-03
-.409E+02 0.390E+02 0.498E+02 0.427E+02 -.407E+02 -.528E+02 -.175E+01 0.164E+01 0.301E+01 -.226E-03 -.207E-02 0.276E-03
0.825E+02 -.723E+02 -.120E+03 -.836E+02 0.748E+02 0.125E+03 0.107E+01 -.249E+01 -.468E+01 0.345E-02 0.864E-03 -.190E-02
-.969E+02 -.141E+02 0.730E+02 0.101E+03 0.130E+02 -.754E+02 -.356E+01 0.108E+01 0.234E+01 -.348E-03 -.144E-02 -.362E-02
0.697E+02 0.259E+01 -.749E+02 -.680E+02 -.409E+01 0.769E+02 -.168E+01 0.149E+01 -.203E+01 -.327E-03 -.209E-02 0.208E-02
0.307E+02 0.625E+02 0.117E+03 -.324E+02 -.643E+02 -.120E+03 0.172E+01 0.175E+01 0.351E+01 0.856E-03 0.682E-03 -.885E-03
-.484E+00 0.218E+02 -.135E+03 0.921E+00 -.223E+02 0.141E+03 -.431E+00 0.503E+00 -.541E+01 -.357E-02 0.140E-02 0.273E-03
0.113E+02 0.896E+02 0.835E+02 -.144E+02 -.966E+02 -.859E+02 0.305E+01 0.693E+01 0.239E+01 -.677E-03 -.842E-03 -.421E-03
0.655E+02 -.277E+02 0.682E+02 -.666E+02 0.283E+02 -.700E+02 0.107E+01 -.600E+00 0.173E+01 0.350E-02 -.357E-02 0.199E-02
0.134E+03 0.876E+01 0.206E+02 -.158E+03 -.238E+02 0.939E+01 0.247E+02 0.150E+02 -.300E+02 -.328E-02 -.583E-03 -.470E-03
0.626E+02 0.173E+03 -.167E+03 -.821E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.191E-03 0.186E-02 -.968E-03
0.722E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 0.453E-03 -.141E-02 0.471E-02
-.266E+02 0.284E+03 -.140E+03 0.356E+02 -.327E+03 0.175E+03 -.897E+01 0.432E+02 -.346E+02 -.460E-02 0.388E-02 0.616E-03
-.170E+03 -.276E+03 0.223E+02 0.184E+03 0.329E+03 -.298E+02 -.140E+02 -.533E+02 0.752E+01 -.360E-02 -.261E-02 0.199E-03
-.641E+02 -.229E+02 0.104E+03 0.842E+02 0.352E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.117E-02 -.162E-02 0.322E-02
-.102E+03 0.248E+03 -.119E+03 0.130E+03 -.295E+03 0.136E+03 -.275E+02 0.473E+02 -.163E+02 -.561E-03 -.166E-02 0.979E-03
0.158E+03 -.628E+02 0.177E+03 -.196E+03 0.794E+02 -.213E+03 0.380E+02 -.166E+02 0.362E+02 -.488E-03 -.740E-04 0.197E-03
-.117E+03 0.814E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 0.202E-02 0.194E-02 -.283E-02
0.180E+03 -.202E+03 -.100E+03 -.213E+03 0.247E+03 0.911E+02 0.328E+02 -.441E+02 0.921E+01 0.395E-02 -.105E-02 -.182E-02
-.156E+03 -.260E+02 -.142E+03 0.187E+03 0.182E+02 0.170E+03 -.312E+02 0.778E+01 -.278E+02 0.280E-02 0.952E-04 -.235E-02
-.241E+02 0.216E+03 0.101E+02 -.249E+01 -.262E+03 -.199E+02 0.266E+02 0.462E+02 0.985E+01 0.374E-02 0.310E-03 -.181E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.301E-02 -.191E-02 0.471E-03
0.345E+03 0.132E+03 0.804E+01 -.395E+03 -.151E+03 0.161E+01 0.502E+02 0.199E+02 -.964E+01 0.496E-02 0.142E-02 0.208E-02
-.252E+03 -.100E+03 -.263E+03 0.283E+03 0.104E+03 0.304E+03 -.315E+02 -.406E+01 -.409E+02 -.323E-02 -.212E-02 -.553E-03
-.213E+03 -.563E+02 -.193E+03 0.234E+03 0.824E+02 0.218E+03 -.211E+02 -.261E+02 -.249E+02 -.457E-02 -.147E-02 -.122E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.254E-02 0.272E-02 0.845E-04
-.112E+03 -.665E+02 0.196E+03 0.156E+03 0.919E+02 -.216E+03 -.440E+02 -.254E+02 0.199E+02 0.639E-03 -.115E-02 0.165E-03
0.218E+03 0.159E+03 0.155E+02 -.269E+03 -.178E+03 -.615E+01 0.506E+02 0.187E+02 -.931E+01 -.176E-02 0.215E-02 0.497E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 -.110E-02 0.136E-02 -.763E-03
0.113E+03 -.983E+02 -.966E+02 -.121E+03 0.126E+03 0.130E+03 0.834E+01 -.277E+02 -.331E+02 0.151E-02 0.936E-03 0.618E-02
0.218E+03 0.525E+02 -.136E+03 -.243E+03 -.629E+02 0.181E+03 0.254E+02 0.104E+02 -.455E+02 0.203E-02 0.125E-02 -.349E-03
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.193E-02 -.172E-02 -.151E-02
0.881E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.241E+02 -.270E+02 -.411E+02 0.488E-03 0.765E-05 0.418E-02
-.104E+02 0.830E+02 0.275E+03 0.172E+02 -.825E+02 -.331E+03 -.684E+01 -.457E+00 0.559E+02 0.506E-02 -.119E-02 -.304E-02
-.104E+02 -.422E+02 0.216E+01 0.106E+02 0.478E+02 -.443E+01 -.211E+00 -.555E+01 0.227E+01 -.416E-03 0.290E-03 0.491E-04
-.430E+01 0.563E+02 -.475E+02 0.378E+01 -.617E+02 0.499E+02 0.515E+00 0.535E+01 -.244E+01 -.535E-03 0.482E-03 -.202E-03
-.424E+02 -.141E+02 0.545E+02 0.458E+02 0.155E+02 -.591E+02 -.339E+01 -.145E+01 0.456E+01 -.549E-03 -.555E-03 -.299E-04
-.243E+02 -.425E+02 0.187E+02 0.281E+02 0.469E+02 -.182E+02 -.385E+01 -.439E+01 -.436E+00 -.106E-02 -.102E-02 0.511E-03
0.608E+02 0.205E+02 -.199E+02 -.644E+02 -.216E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 -.396E-03 -.184E-03 0.171E-04
0.564E+02 0.469E+02 -.271E+01 -.603E+02 -.512E+02 0.217E+01 0.393E+01 0.427E+01 0.543E+00 -.393E-03 -.555E-04 -.408E-03
-.347E+02 0.258E+02 0.194E+02 0.383E+02 -.301E+02 -.212E+02 -.362E+01 0.431E+01 0.181E+01 -.303E-03 -.268E-03 0.477E-03
-.640E+02 -.493E+01 -.137E+01 0.698E+02 0.512E+01 0.193E+01 -.585E+01 -.188E+00 -.565E+00 -.150E-03 -.168E-03 0.311E-03
0.289E+02 -.351E+02 -.114E+02 -.322E+02 0.393E+02 0.137E+02 0.336E+01 -.420E+01 -.228E+01 -.303E-03 -.351E-03 -.127E-04
0.441E+02 0.109E+01 0.174E+02 -.499E+02 -.191E+01 -.174E+02 0.579E+01 0.825E+00 0.168E-01 -.230E-03 -.303E-03 0.239E-03
0.398E+02 -.227E+02 0.229E+01 -.440E+02 0.261E+02 -.483E+01 0.415E+01 -.335E+01 0.254E+01 0.555E-05 0.365E-03 -.281E-04
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.427E+01 0.329E+01 -.252E+01 0.506E-03 0.151E-03 -.228E-03
-.234E+01 0.381E+02 -.615E+02 0.246E+01 -.426E+02 0.655E+02 -.119E+00 0.451E+01 -.396E+01 0.392E-03 0.173E-03 -.347E-03
-.431E+02 0.233E+02 -.558E+02 0.471E+02 -.236E+02 0.600E+02 -.407E+01 0.250E+00 -.417E+01 0.192E-03 0.714E-03 -.840E-03
0.323E+02 -.249E+02 0.331E+02 -.326E+02 0.296E+02 -.368E+02 0.272E+00 -.470E+01 0.371E+01 0.704E-03 -.414E-03 0.625E-03
0.403E+02 -.270E+02 0.349E+02 -.446E+02 0.276E+02 -.388E+02 0.435E+01 -.580E+00 0.394E+01 0.362E-03 -.350E-03 0.206E-03
-.561E+02 0.215E+01 0.157E+02 0.604E+02 -.353E+01 -.194E+02 -.434E+01 0.138E+01 0.369E+01 -.120E-02 -.343E-03 -.447E-05
-.710E+02 -.910E+01 -.117E+02 0.766E+02 0.930E+01 0.133E+02 -.561E+01 -.205E+00 -.166E+01 -.995E-03 -.571E-03 -.725E-04
0.452E+02 -.286E+02 -.232E+02 -.495E+02 0.302E+02 0.268E+02 0.432E+01 -.158E+01 -.356E+01 0.109E-02 0.148E-05 -.355E-03
0.751E+02 -.192E+01 0.974E+01 -.807E+02 0.154E+01 -.114E+02 0.559E+01 0.373E+00 0.167E+01 0.136E-02 -.396E-03 -.858E-03
-.519E+02 -.367E+02 0.302E+02 0.566E+02 0.403E+02 -.305E+02 -.469E+01 -.361E+01 0.267E+00 -.292E-03 -.168E-04 0.216E-03
0.484E+02 0.329E+02 -.625E+01 -.531E+02 -.365E+02 0.649E+01 0.468E+01 0.363E+01 -.245E+00 0.379E-03 0.735E-05 0.292E-03
0.654E+02 0.181E+02 0.124E+02 -.696E+02 -.203E+02 -.161E+02 0.417E+01 0.218E+01 0.374E+01 0.104E-02 0.170E-04 0.886E-04
0.653E+02 0.122E+02 -.875E+01 -.709E+02 -.124E+02 0.103E+02 0.557E+01 0.225E+00 -.155E+01 0.139E-02 0.226E-03 -.383E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.383E+01 -.297E-03 -.151E-03 -.638E-04
-.711E+02 -.819E+01 -.314E+02 0.768E+02 0.793E+01 0.301E+02 -.576E+01 0.251E+00 0.133E+01 -.647E-03 -.383E-03 -.282E-03
0.120E+02 -.688E+01 0.421E+02 -.113E+02 0.716E+01 -.480E+02 -.721E+00 -.281E+00 0.589E+01 0.829E-03 0.225E-03 0.205E-03
0.484E+02 -.340E+02 0.470E+02 -.522E+02 0.368E+02 -.503E+02 0.385E+01 -.283E+01 0.330E+01 0.638E-03 0.391E-03 0.106E-03
-.186E+01 0.146E+02 -.592E+02 0.142E+01 -.144E+02 0.649E+02 0.444E+00 -.225E+00 -.569E+01 0.327E-03 0.223E-03 0.243E-03
-.375E+02 0.287E+02 -.381E+02 0.415E+02 -.313E+02 0.413E+02 -.399E+01 0.267E+01 -.318E+01 0.504E-03 0.181E-03 0.259E-03
-.403E+02 -.250E+02 -.962E+01 0.450E+02 0.286E+02 0.971E+01 -.473E+01 -.359E+01 -.988E-01 0.830E-04 -.151E-04 0.188E-03
0.556E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.337E+01 0.104E+00 -.181E-03 0.391E-03 0.271E-04
0.414E+02 0.310E+02 0.387E+02 -.447E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 0.340E-03 0.296E-03 0.204E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.295E+02 -.120E+02 0.589E+01 0.291E-01 0.819E+00 -.189E-04 0.153E-03 0.374E-03
-.457E+02 -.329E+02 -.478E+02 0.486E+02 0.371E+02 0.506E+02 -.283E+01 -.425E+01 -.280E+01 -.479E-03 -.394E-03 -.519E-03
-.680E+02 -.668E+01 -.524E+02 0.738E+02 0.599E+01 0.539E+02 -.576E+01 0.689E+00 -.154E+01 -.364E-03 0.535E-04 -.929E-04
0.607E+01 -.262E+02 -.578E+02 -.777E+01 0.278E+02 0.630E+02 0.169E+01 -.164E+01 -.519E+01 -.612E-03 -.137E-03 0.333E-03
0.732E+02 0.113E+02 -.293E+00 -.789E+02 -.121E+02 0.144E+01 0.573E+01 0.800E+00 -.115E+01 -.605E-04 -.137E-03 -.908E-05
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 -.170E-03 -.427E-04 -.553E-05
-.410E+02 -.187E+02 0.140E+02 0.467E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.991E+00 -.595E-03 -.678E-04 0.360E-04
-.404E+02 0.217E+02 0.636E+02 0.427E+02 -.231E+02 -.688E+02 -.231E+01 0.136E+01 0.526E+01 0.277E-03 -.975E-04 -.189E-03
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.363E-04 0.911E-04 0.349E-03
0.229E+02 0.498E+02 0.552E+02 -.230E+02 -.549E+02 -.582E+02 0.627E-01 0.503E+01 0.301E+01 0.340E-04 -.907E-03 -.685E-03
0.382E+02 0.217E+02 0.614E+02 -.418E+02 -.223E+02 -.660E+02 0.355E+01 0.621E+00 0.462E+01 -.148E-03 -.165E-02 -.947E-03
-.108E+00 -.462E+02 -.373E+02 0.413E-02 0.512E+02 0.402E+02 0.104E+00 -.506E+01 -.296E+01 0.868E-03 0.336E-03 0.113E-02
-.277E+02 -.338E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.336E+01 -.470E+00 -.477E+01 0.496E-03 0.569E-04 0.491E-03
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.500E+02 0.208E+01 -.138E+01 -.534E+01 -.139E-02 0.913E-03 0.859E-03
0.438E+02 -.295E+02 -.179E+02 -.487E+02 0.326E+02 0.183E+02 0.483E+01 -.311E+01 -.423E+00 -.793E-03 0.392E-03 0.104E-03
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.277E+02 -.298E+02 -.220E+01 0.152E+01 0.507E+01 0.622E-03 -.377E-03 -.115E-02
-.398E+02 0.358E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.473E+00 0.148E-02 -.638E-03 -.130E-02
0.559E+02 0.245E+01 0.320E+02 -.614E+02 -.431E+01 -.363E+02 0.556E+01 0.185E+01 0.433E+01 0.231E-03 0.346E-03 0.577E-03
0.932E+01 -.178E+02 0.174E+02 -.122E+02 0.196E+02 -.222E+02 0.292E+01 -.180E+01 0.486E+01 -.886E-03 0.314E-03 -.130E-02
-----------------------------------------------------------------------------------------------
0.851E+01 0.488E+01 0.608E+02 0.487E-12 -.533E-13 0.110E-11 -.854E+01 -.489E+01 -.607E+02 0.662E-02 -.281E-01 -.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60886 6.01667 11.88990 -0.003687 -0.002182 -0.000826
0.30108 6.71842 12.49144 0.000048 -0.005039 0.005222
0.38573 7.99345 11.91380 -0.003111 -0.011269 -0.001788
12.77792 8.10635 10.88137 -0.001694 0.002257 -0.001043
1.30694 8.93875 12.34997 -0.002620 -0.010622 0.002335
2.11952 8.52440 13.39833 0.002556 -0.001466 0.007154
2.04643 7.20791 0.48988 0.006140 0.005426 0.002911
1.14156 6.25290 0.04190 -0.004360 0.003612 -0.004672
2.89518 7.18111 1.70898 -0.008330 0.000032 -0.001337
3.01257 9.32353 0.76805 0.003639 -0.004515 0.004491
3.65420 9.08077 3.13707 0.001546 -0.007770 -0.010868
4.59164 10.10196 3.27502 0.008301 0.006127 -0.002792
4.67993 10.81828 4.46987 0.011896 0.014181 -0.002157
3.82345 10.49316 5.51943 0.001786 0.007116 0.009239
2.89236 9.45419 5.39025 -0.004011 0.003339 0.006293
2.80791 8.74810 4.20398 0.000903 0.007980 0.003072
4.46954 12.29818 7.04111 0.005005 0.016243 0.007711
5.85776 12.40064 7.07821 0.003909 0.000977 -0.001591
6.43750 0.05590 7.62780 0.007585 -0.001715 -0.001744
5.62712 1.06198 8.15633 0.001883 -0.005782 -0.000597
4.23487 0.96649 8.07698 -0.004939 -0.007033 -0.000081
3.66262 13.31803 7.53366 -0.007027 -0.001814 -0.002329
7.18071 2.08557 9.85582 0.002407 0.003126 0.006314
7.30132 3.45626 10.42437 -0.002699 0.005809 0.004499
6.34169 4.27008 9.81425 0.003529 -0.003139 0.001406
5.65432 3.47174 8.77672 -0.001996 0.012063 0.001365
6.13675 5.60073 10.16697 0.006603 0.000607 0.003722
7.01103 6.08382 11.13268 0.005736 0.001497 0.003688
7.99077 5.27769 11.71812 -0.002071 0.003225 0.000098
8.16045 3.93301 11.40835 0.000303 0.006838 0.005590
8.84395 6.13141 12.57245 0.005104 -0.000268 -0.005473
7.20339 7.47653 11.61900 0.002087 0.010027 -0.006863
9.26375 8.59043 12.56956 -0.004775 -0.003941 -0.000600
10.26326 8.49786 0.07673 -0.006497 -0.002500 -0.001933
11.25294 9.47102 0.11259 -0.002347 -0.003056 0.001873
11.22556 10.56096 12.67679 0.002155 0.010053 -0.003498
10.19387 10.66463 11.74350 0.004670 0.000538 -0.001838
9.21450 9.67832 11.68303 0.006837 -0.001975 -0.003755
12.58129 11.97017 0.46031 0.000305 -0.002316 0.011820
0.45006 12.10355 0.83641 0.006647 -0.002318 -0.000817
0.76877 12.50510 2.13988 0.003190 -0.003932 -0.001383
13.20917 12.80718 3.03211 0.008545 -0.001801 -0.003014
11.87566 12.78161 2.60084 -0.000558 -0.001011 0.002812
11.55683 12.34917 1.32981 -0.007651 0.002469 0.000592
12.55442 12.33582 5.32863 0.006941 -0.004257 -0.015665
12.60814 13.05531 6.60627 0.002005 -0.004894 0.004861
0.19254 0.50315 6.50531 0.005817 -0.004780 0.001157
0.67680 0.54867 5.08064 -0.001244 -0.002615 -0.005496
0.61526 1.19281 7.63927 -0.001416 -0.003123 0.012421
13.31933 0.98878 8.79116 -0.002419 0.004927 0.003322
12.15335 0.22821 8.76702 0.006496 -0.001266 0.008351
11.78631 12.91587 7.71283 -0.002634 -0.000293 -0.004620
11.45707 0.33669 10.06105 -0.006431 -0.005620 -0.002617
0.05142 1.51202 10.20804 -0.005297 0.001580 0.002917
11.92121 1.49997 12.22148 -0.002001 -0.005630 0.001592
10.57090 1.51474 12.61938 0.003316 -0.001238 -0.005143
10.20554 1.93136 0.41663 -0.000394 0.004565 0.001329
11.17598 2.39933 1.30413 0.001414 0.000289 -0.004571
12.52174 2.36204 0.93066 -0.003615 -0.000619 -0.001102
12.89473 1.92115 13.14693 0.002320 -0.004786 -0.007817
9.78159 3.39684 3.06696 -0.000213 -0.000948 0.001007
8.82880 4.04016 2.26949 -0.001592 0.000316 -0.002227
7.76594 4.72453 2.86665 -0.007065 0.000390 -0.008258
7.64180 4.76851 4.25377 -0.004287 0.004741 -0.002971
8.58946 4.10717 5.04832 -0.004559 0.003850 -0.001552
9.64759 3.42199 4.46387 0.003285 -0.002701 -0.002420
5.40604 5.39564 5.42175 -0.000328 -0.000863 -0.002337
5.13201 6.53617 6.37135 -0.001010 -0.009435 -0.013881
6.24293 7.38794 6.36337 0.001474 -0.004443 -0.009597
7.18624 6.89889 5.33536 -0.000487 -0.005147 0.002741
6.39114 8.46817 7.23004 -0.002297 0.000314 -0.001442
5.32128 8.67810 8.08774 0.002740 -0.002251 0.001790
4.16607 7.89491 8.04701 -0.006205 0.003397 0.004796
4.03848 6.79188 7.19983 0.008562 -0.006912 -0.007513
3.16554 8.51938 8.95859 -0.000986 0.000299 0.000170
5.12484 9.77776 9.06225 -0.010349 -0.002868 0.006353
3.06261 10.80773 10.03443 -0.002765 -0.011852 -0.003416
1.69890 10.96279 9.76419 -0.009595 0.009478 0.001667
1.03063 12.13045 10.12226 -0.006148 0.017377 0.003563
1.73532 13.20816 10.66683 -0.007468 0.001052 0.005072
3.06572 13.01018 11.05108 0.000137 -0.001706 0.002710
3.72157 11.81373 10.76164 0.001038 -0.001843 0.001351
1.49804 3.66476 10.06163 -0.015687 -0.002207 -0.001657
0.09903 3.08575 10.21790 0.005773 0.003200 -0.017510
12.57093 3.61049 9.23255 0.003861 0.006768 -0.002386
12.96710 4.31871 8.14961 0.010102 -0.002291 0.005942
0.90484 4.54483 7.86937 -0.011954 -0.000992 -0.001960
1.86266 4.20427 8.76142 0.003688 0.000419 -0.014793
11.08266 5.88242 7.94412 -0.013095 0.007607 0.019724
10.87401 7.00963 7.03133 0.006835 -0.005136 0.003889
11.51532 6.72508 5.81690 0.006517 -0.002027 -0.007088
12.30059 5.47830 5.99897 -0.009443 -0.003343 0.015029
11.38999 7.55335 4.70448 0.004226 -0.007067 0.002154
10.63563 8.70100 4.92459 -0.004831 -0.001619 -0.002112
10.11597 9.03186 6.17805 -0.001060 -0.006605 0.012517
10.19362 8.19297 7.27704 -0.003404 -0.000986 0.001063
9.33789 10.27920 6.05785 0.000967 0.001955 -0.019881
10.10067 9.68537 3.94887 -0.004493 0.002024 -0.004204
8.61644 11.71112 4.17680 -0.005324 0.005475 -0.001360
7.81972 11.59823 3.03356 -0.007022 0.010352 0.000162
7.02485 12.66980 2.62644 -0.000450 0.004891 0.002820
7.03082 0.38586 3.34005 0.005783 -0.011598 0.007147
7.87157 0.51145 4.45115 0.004599 -0.003922 0.001003
8.66529 12.92092 4.88098 0.001886 -0.005018 0.005167
5.58045 1.73966 1.94587 0.002680 0.007502 -0.002595
4.39253 2.46818 2.05212 0.004412 -0.000065 -0.005982
3.74889 2.87575 0.88680 -0.004043 0.000196 -0.006383
4.26986 2.58368 13.10177 0.001097 0.000322 -0.004962
5.45432 1.85228 13.02023 -0.002907 -0.001992 -0.001053
6.13001 1.42067 0.70200 -0.009346 0.003264 0.008530
12.06687 6.90934 10.97431 0.007929 -0.001663 0.001195
3.39255 8.50092 1.86451 -0.000190 -0.002867 0.009692
6.18634 2.17152 8.84620 0.006491 0.001892 0.002038
8.40604 7.46875 12.37130 0.000934 -0.005607 0.000901
13.38813 13.02737 4.43068 0.008740 0.013010 -0.004522
12.28324 1.07616 10.90741 -0.010301 -0.004896 -0.002613
6.71885 5.64679 4.91472 0.003657 0.002198 -0.003705
3.76712 9.68599 9.49666 0.002897 -0.008539 -0.002453
12.04539 5.04479 7.34519 0.004840 0.001470 -0.011345
9.31216 10.59441 4.69543 0.001329 -0.007280 -0.000428
3.78610 11.12634 6.73726 -0.004996 -0.011851 0.001178
12.18809 4.89256 12.13189 0.005563 0.006320 0.001211
12.53495 9.01232 10.09649 -0.007228 -0.004325 -0.003327
3.09511 6.25290 2.47745 0.000970 0.003365 0.004575
3.32056 10.49626 0.62434 -0.003237 -0.012081 0.004233
12.25558 11.50557 12.67599 0.005737 0.003719 -0.006497
7.76074 1.07068 10.20067 -0.006040 -0.006620 0.001041
4.79715 3.84769 7.98858 0.006841 -0.003806 -0.004667
9.76321 5.76975 13.28948 -0.000654 0.005129 -0.000260
6.48989 8.44615 11.40975 0.000474 0.002578 -0.003923
10.92766 2.77998 2.61574 -0.007999 0.003192 -0.003338
11.94447 11.30159 5.09140 -0.001290 0.005491 0.005060
1.50963 1.27956 4.57663 -0.000069 -0.002403 -0.000391
10.34387 13.35065 10.34079 0.001786 -0.001700 0.005357
2.26134 3.74315 11.03062 0.005457 -0.003927 -0.000916
1.23508 1.02558 10.84556 -0.003469 -0.004480 -0.005984
4.70445 4.44976 5.12987 0.001113 0.002112 0.000253
8.18175 7.45878 4.89744 0.010417 -0.004066 -0.008844
2.02722 8.11867 9.17247 -0.009753 -0.003099 0.004398
5.93810 10.61684 9.40259 -0.004448 0.000928 -0.003565
6.20277 1.45693 3.14847 0.000169 0.010062 0.000687
10.53637 5.67791 9.02700 -0.002845 0.002590 -0.000505
13.04904 4.91550 5.21946 -0.006475 0.002882 -0.001056
8.77998 10.89448 6.96327 0.007443 -0.007649 0.003620
10.23870 9.70505 2.74054 -0.001461 0.002904 0.001913
1.34744 9.94653 11.94310 -0.002212 0.001698 -0.005493
1.04793 5.26584 0.49555 0.000468 0.004592 0.006282
5.22854 10.36527 2.43333 0.004470 0.005439 0.001590
5.39396 11.63475 4.56198 -0.005100 -0.000842 0.003995
2.21518 9.23870 6.21721 -0.000935 0.012120 0.004373
2.06725 7.95620 4.09321 -0.002194 0.010897 -0.000751
6.50364 11.59751 6.73056 -0.000443 -0.001394 -0.001604
7.52077 0.11029 7.72126 0.007151 0.002384 0.000155
3.60882 1.74466 8.50711 0.001251 0.002870 0.000772
2.58550 13.17422 7.52665 -0.010764 0.002196 -0.002922
5.37425 6.21964 9.69665 0.005335 -0.001855 -0.003725
8.93769 3.32469 11.87091 -0.000452 -0.000388 0.001130
10.28297 7.68624 0.79588 0.000431 0.002045 0.004339
12.02532 9.42451 0.87871 0.000520 0.005278 0.000189
10.15151 11.51388 11.06435 0.010609 0.001220 0.000231
8.41605 9.76641 10.94647 0.015372 -0.000627 0.006043
1.24837 11.84415 0.14094 -0.002279 -0.001332 0.003634
1.81174 12.54093 2.45649 -0.003242 -0.003141 0.004925
11.07824 13.07818 3.28166 -0.002218 -0.002458 -0.002153
10.51732 12.28100 1.01271 -0.001354 -0.002528 -0.001470
1.48051 1.85341 7.60680 0.000997 -0.007803 -0.000775
10.92491 12.24679 7.74742 -0.012196 0.000606 -0.004564
9.80356 1.13945 11.94451 0.005178 0.000602 -0.002429
9.15740 1.89427 0.71145 -0.007721 -0.002310 -0.001139
13.28166 2.68165 1.64558 -0.004972 -0.000968 0.005636
0.48222 1.88046 12.89309 0.004657 -0.001370 0.005193
8.95217 4.07397 1.19025 -0.000122 0.001000 0.005481
7.04693 5.25952 2.24430 -0.003050 -0.002951 0.001266
8.50426 4.15391 6.13656 -0.000128 0.001258 -0.004058
10.39827 2.91755 5.07419 0.004590 0.001846 -0.003898
7.26592 9.11795 7.23945 0.000201 -0.000713 -0.002494
3.14185 6.17657 7.18188 -0.006073 -0.002842 -0.002467
1.12305 10.16336 9.30556 -0.003417 -0.002672 -0.004569
13.43152 12.15469 9.96436 0.000230 0.000813 -0.002367
3.59665 0.33897 11.53516 -0.006609 0.000879 -0.001510
4.76108 11.69114 11.05166 0.014199 0.004469 0.006653
13.24129 3.38196 11.22918 -0.001220 0.008824 0.001976
11.51461 3.44386 9.43979 0.008133 0.000176 -0.001449
1.17490 5.02325 6.92751 0.002216 -0.007195 -0.003034
2.91435 4.42213 8.58148 0.005384 -0.002226 -0.006647
11.81978 7.30347 3.73401 -0.002058 0.003828 -0.004690
9.74302 8.43697 8.23938 0.003728 -0.004933 0.005023
7.79640 10.66042 2.47913 -0.001030 -0.002150 0.005747
6.36639 12.55642 1.76695 -0.002096 -0.004816 -0.007860
7.85823 1.44701 5.00639 0.001406 0.004092 -0.002923
9.29845 13.01119 5.76090 0.002651 0.012637 0.013221
4.00663 2.71913 3.04112 0.004723 0.004090 0.004837
2.83100 3.46028 0.96294 -0.008408 0.003701 0.007365
5.87035 1.57256 12.05220 -0.003373 -0.003837 0.000059
7.06721 0.87172 0.62437 0.004903 -0.003641 -0.001003
11.28561 6.65502 10.36106 0.007124 -0.006394 0.004345
3.74850 2.90444 12.20214 -0.003642 -0.000830 0.005566
-----------------------------------------------------------------------------------
total drift: -0.026290 -0.039987 0.035595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4941412205 eV
energy without entropy= -1428.5429608560 energy(sigma->0) = -1428.51041443
d Force = 0.3684358E-03[ 0.231E-03, 0.506E-03] d Energy = 0.4089336E-03-0.405E-04
d Force =-0.8856255E+00[-0.886E+00,-0.886E+00] d Ewald =-0.8856257E+00 0.267E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000409 1 .order -0.000368 -0.000506 -0.000231
(g-gl).g = 0.181E-02 g.g = 0.184E-02 gl.gl = 0.205E-02
g(Force) = 0.184E-02 g(Stress)= 0.000E+00 ortho =-0.244E-04
gamma = 0.88433
trial = 0.27777
opt step = 0.38287 (harmonic = 0.51078) maximal distance =0.00210696
next E = -1428.494187 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5288258E-04 (-0.1956487E-02)
number of electron 692.0000048 magnetization
augmentation part 29.5095875 magnetization
free energy = -0.142849419338E+04 energy without entropy= -0.142854294897E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3363468E-04 (-0.4219069E-04)
number of electron 692.0000048 magnetization
augmentation part 29.5095043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9830
0.9830
free energy = -0.142849422701E+04 energy without entropy= -0.142854300686E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.2125664E-05 (-0.9182836E-06)
number of electron 692.0000048 magnetization
augmentation part 29.5095043 magnetization
free energy = -0.142849422488E+04 energy without entropy= -0.142854296505E+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 -57.1267 2 -55.2147 3 -55.2316 4 -57.1463 5 -55.0741
6 -55.2793 7 -55.2973 8 -55.1826 9 -57.2203 10 -57.2416
11 -55.3348 12 -54.4179 13 -54.3008 14 -55.8535 15 -54.3555
16 -54.4710 17 -55.6662 18 -54.2424 19 -54.3409 20 -55.3874
21 -54.3943 22 -54.2300 23 -57.4067 24 -55.5156 25 -55.5133
26 -57.4515 27 -55.4166 28 -55.5228 29 -55.4868 30 -55.3336
31 -57.3824 32 -57.4323 33 -55.3047 34 -54.1090 35 -54.0608
36 -55.4195 37 -53.8696 38 -54.1312 39 -55.5623 40 -54.1278
41 -54.2963 42 -55.2457 43 -54.2553 44 -54.1132 45 -57.2945
46 -55.3204 47 -55.4027 48 -57.2894 49 -55.2710 50 -55.4757
51 -55.2406 52 -55.1862 53 -56.9277 54 -57.4862 55 -55.3653
56 -54.1953 57 -54.2830 58 -55.6921 59 -54.1681 60 -54.2630
61 -55.9732 62 -54.3777 63 -54.5524 64 -55.3977 65 -54.6582
66 -54.5008 67 -57.2072 68 -55.3806 69 -55.3783 70 -57.2675
71 -55.2186 72 -55.3226 73 -55.3686 74 -55.3010 75 -57.3089
76 -57.1600 77 -55.2948 78 -54.1582 79 -54.2128 80 -55.7393
81 -54.1261 82 -54.1731 83 -56.4372 84 -55.0099 85 -55.0077
86 -56.0223 87 -55.1697 88 -54.6055 89 -57.8506 90 -55.5850
91 -55.5914 92 -57.7041 93 -55.3982 94 -55.4254 95 -55.4079
96 -55.3878 97 -57.3343 98 -57.2761 99 -55.4315 100 -54.5299
101 -54.4160 102 -55.8484 103 -54.3009 104 -54.5054 105 -55.4507
106 -53.7795 107 -53.8398 108 -53.6361 109 -53.9684 110 -54.0361
111 -70.2506 112 -70.5968 113 -70.8943 114 -70.8515 115 -70.6742
116 -70.5509 117 -70.5826 118 -70.6798 119 -71.1688 120 -70.7821
121 -77.2439 122 -75.8189 123 -75.7914 124 -75.9222 125 -75.9798
126 -76.8453 127 -76.0792 128 -76.1732 129 -76.1241 130 -76.1356
131 -77.2879 132 -76.0746 133 -75.9255 134 -75.5107 135 -75.7459
136 -77.1804 137 -75.8369 138 -76.0029 139 -75.9964 140 -75.8686
141 -77.1224 142 -76.6744 143 -76.4295 144 -76.0506 145 -75.9691
146 -37.9357 147 -38.0884 148 -37.6042 149 -37.6132 150 -37.7360
151 -37.7469 152 -37.4599 153 -37.4896 154 -37.7340 155 -37.6314
156 -38.3876 157 -38.1932 158 -37.2692 159 -37.3975 160 -36.9423
161 -37.2619 162 -37.3148 163 -37.4045 164 -37.5609 165 -37.4219
166 -38.2687 167 -38.1023 168 -37.2281 169 -37.7069 170 -37.3962
171 -37.4230 172 -37.6093 173 -37.7087 174 -38.0186 175 -37.8507
176 -38.1588 177 -38.2514 178 -37.2576 179 -37.6610 180 -37.3606
181 -37.1896 182 -37.8533 183 -38.0905 184 -38.1712 185 -37.7290
186 -38.3181 187 -38.3527 188 -37.6906 189 -37.7340 190 -37.5865
191 -37.8013 192 -36.8747 193 -37.0355 194 -37.3286 195 -37.5684
196 -39.8296 197 -36.7980
E-fermi : -0.3759 XC(G=0): -7.3706 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9695 2.00000
2 -22.6541 2.00000
3 -22.6343 2.00000
4 -22.6072 2.00000
5 -22.5939 2.00000
6 -22.5541 2.00000
7 -22.5535 2.00000
8 -22.5174 2.00000
9 -22.4441 2.00000
10 -22.4219 2.00000
11 -22.3791 2.00000
12 -22.3729 2.00000
13 -22.3334 2.00000
14 -22.2597 2.00000
15 -22.1994 2.00000
16 -22.0837 2.00000
17 -22.0649 2.00000
18 -21.9592 2.00000
19 -21.9110 2.00000
20 -21.8705 2.00000
21 -21.8635 2.00000
22 -21.8422 2.00000
23 -21.7759 2.00000
24 -21.7155 2.00000
25 -21.4829 2.00000
26 -20.2597 2.00000
27 -19.9318 2.00000
28 -19.8631 2.00000
29 -19.8600 2.00000
30 -19.7486 2.00000
31 -19.7098 2.00000
32 -19.7073 2.00000
33 -19.6757 2.00000
34 -19.6341 2.00000
35 -19.3568 2.00000
36 -18.1480 2.00000
37 -18.0793 2.00000
38 -17.9504 2.00000
39 -17.9157 2.00000
40 -17.7267 2.00000
41 -17.2652 2.00000
42 -17.1126 2.00000
43 -17.0944 2.00000
44 -16.9573 2.00000
45 -16.8817 2.00000
46 -16.8231 2.00000
47 -16.7475 2.00000
48 -16.6681 2.00000
49 -16.5690 2.00000
50 -16.3882 2.00000
51 -16.0031 2.00000
52 -15.9330 2.00000
53 -15.8402 2.00000
54 -15.7318 2.00000
55 -15.5979 2.00000
56 -15.3411 2.00000
57 -15.2590 2.00000
58 -15.2285 2.00000
59 -15.0529 2.00000
60 -14.9835 2.00000
61 -14.9671 2.00000
62 -14.7629 2.00000
63 -14.7324 2.00000
64 -14.7026 2.00000
65 -14.4017 2.00000
66 -14.3204 2.00000
67 -14.2700 2.00000
68 -14.1978 2.00000
69 -14.1762 2.00000
70 -14.1534 2.00000
71 -14.0628 2.00000
72 -14.0073 2.00000
73 -13.9639 2.00000
74 -13.9520 2.00000
75 -13.9050 2.00000
76 -13.8460 2.00000
77 -13.6928 2.00000
78 -13.6296 2.00000
79 -13.4708 2.00000
80 -13.3644 2.00000
81 -13.0207 2.00000
82 -12.8992 2.00000
83 -12.8683 2.00000
84 -12.7616 2.00000
85 -12.6394 2.00000
86 -12.5410 2.00000
87 -12.5290 2.00000
88 -12.4837 2.00000
89 -12.4255 2.00000
90 -12.2652 2.00000
91 -12.1530 2.00000
92 -11.9836 2.00000
93 -11.9436 2.00000
94 -11.7172 2.00000
95 -11.6825 2.00000
96 -11.5987 2.00000
97 -11.4431 2.00000
98 -11.4292 2.00000
99 -11.3022 2.00000
100 -11.1851 2.00000
101 -11.1461 2.00000
102 -11.0508 2.00000
103 -11.0219 2.00000
104 -10.9745 2.00000
105 -10.9512 2.00000
106 -10.8764 2.00000
107 -10.8139 2.00000
108 -10.6687 2.00000
109 -10.6266 2.00000
110 -10.5488 2.00000
111 -10.5273 2.00000
112 -10.5049 2.00000
113 -10.3978 2.00000
114 -10.3546 2.00000
115 -10.3132 2.00000
116 -10.2502 2.00000
117 -10.2464 2.00000
118 -10.1795 2.00000
119 -10.1628 2.00000
120 -10.0790 2.00000
121 -10.0360 2.00000
122 -9.9840 2.00000
123 -9.8987 2.00000
124 -9.7782 2.00000
125 -9.6898 2.00000
126 -9.5505 2.00000
127 -9.4500 2.00000
128 -9.3958 2.00000
129 -9.3074 2.00000
130 -9.1964 2.00000
131 -9.1536 2.00000
132 -9.0961 2.00000
133 -9.0764 2.00000
134 -9.0213 2.00000
135 -8.9277 2.00000
136 -8.8396 2.00000
137 -8.7943 2.00000
138 -8.7793 2.00000
139 -8.7644 2.00000
140 -8.6850 2.00000
141 -8.6720 2.00000
142 -8.4436 2.00000
143 -8.3806 2.00000
144 -8.3266 2.00000
145 -8.2619 2.00000
146 -8.1224 2.00000
147 -8.0846 2.00000
148 -8.0562 2.00000
149 -7.9939 2.00000
150 -7.8829 2.00000
151 -7.8415 2.00000
152 -7.8232 2.00000
153 -7.7735 2.00000
154 -7.7611 2.00000
155 -7.6893 2.00000
156 -7.6467 2.00000
157 -7.6023 2.00000
158 -7.5516 2.00000
159 -7.5091 2.00000
160 -7.4030 2.00000
161 -7.3677 2.00000
162 -7.3203 2.00000
163 -7.2791 2.00000
164 -7.1926 2.00000
165 -7.1729 2.00000
166 -7.1365 2.00000
167 -7.1170 2.00000
168 -7.1000 2.00000
169 -7.0943 2.00000
170 -7.0803 2.00000
171 -7.0302 2.00000
172 -7.0087 2.00000
173 -6.9964 2.00000
174 -6.9794 2.00000
175 -6.9411 2.00000
176 -6.9127 2.00000
177 -6.8882 2.00000
178 -6.8653 2.00000
179 -6.8307 2.00000
180 -6.7995 2.00000
181 -6.7892 2.00000
182 -6.7715 2.00000
183 -6.7236 2.00000
184 -6.7173 2.00000
185 -6.6665 2.00000
186 -6.6639 2.00000
187 -6.6371 2.00000
188 -6.6158 2.00000
189 -6.5664 2.00000
190 -6.5503 2.00000
191 -6.5005 2.00000
192 -6.4552 2.00000
193 -6.4362 2.00000
194 -6.4165 2.00000
195 -6.3745 2.00000
196 -6.3569 2.00000
197 -6.3535 2.00000
198 -6.3329 2.00000
199 -6.3135 2.00000
200 -6.2697 2.00000
201 -6.2478 2.00000
202 -6.2038 2.00000
203 -6.1709 2.00000
204 -6.1576 2.00000
205 -6.1229 2.00000
206 -6.1010 2.00000
207 -6.0838 2.00000
208 -6.0750 2.00000
209 -6.0277 2.00000
210 -6.0019 2.00000
211 -5.9821 2.00000
212 -5.9724 2.00000
213 -5.9270 2.00000
214 -5.9196 2.00000
215 -5.8921 2.00000
216 -5.8829 2.00000
217 -5.8685 2.00000
218 -5.8455 2.00000
219 -5.8261 2.00000
220 -5.8026 2.00000
221 -5.7753 2.00000
222 -5.7473 2.00000
223 -5.7299 2.00000
224 -5.6882 2.00000
225 -5.6676 2.00000
226 -5.6577 2.00000
227 -5.6146 2.00000
228 -5.5930 2.00000
229 -5.5526 2.00000
230 -5.5281 2.00000
231 -5.5078 2.00000
232 -5.4948 2.00000
233 -5.4933 2.00000
234 -5.4384 2.00000
235 -5.4274 2.00000
236 -5.3782 2.00000
237 -5.3547 2.00000
238 -5.3338 2.00000
239 -5.3022 2.00000
240 -5.2835 2.00000
241 -5.2600 2.00000
242 -5.2312 2.00000
243 -5.2180 2.00000
244 -5.1841 2.00000
245 -5.1652 2.00000
246 -5.1539 2.00000
247 -5.0953 2.00000
248 -5.0795 2.00000
249 -5.0686 2.00000
250 -5.0544 2.00000
251 -5.0337 2.00000
252 -4.9867 2.00000
253 -4.9564 2.00000
254 -4.9410 2.00000
255 -4.9128 2.00000
256 -4.8940 2.00000
257 -4.8291 2.00000
258 -4.8180 2.00000
259 -4.7936 2.00000
260 -4.7594 2.00000
261 -4.7452 2.00000
262 -4.7112 2.00000
263 -4.6691 2.00000
264 -4.6170 2.00000
265 -4.6057 2.00000
266 -4.5382 2.00000
267 -4.4659 2.00000
268 -4.3729 2.00000
269 -4.3221 2.00000
270 -4.2912 2.00000
271 -4.2684 2.00000
272 -4.1238 2.00000
273 -4.1187 2.00000
274 -4.0871 2.00000
275 -4.0590 2.00000
276 -3.9697 2.00000
277 -3.9664 2.00000
278 -3.8455 2.00000
279 -3.7898 2.00000
280 -3.6846 2.00000
281 -3.5812 2.00000
282 -3.5398 2.00000
283 -3.4284 2.00000
284 -3.4201 2.00000
285 -3.3984 2.00000
286 -3.3859 2.00000
287 -3.2515 2.00000
288 -3.1129 2.00000
289 -3.0394 2.00000
290 -2.9640 2.00000
291 -2.9126 2.00000
292 -2.8822 2.00000
293 -2.8486 2.00000
294 -2.8462 2.00000
295 -2.8267 2.00000
296 -2.7902 2.00000
297 -2.7600 2.00000
298 -2.7291 2.00000
299 -2.7186 2.00000
300 -2.6579 2.00000
301 -2.6117 2.00000
302 -2.6038 2.00000
303 -2.5779 2.00000
304 -2.5377 2.00000
305 -2.4916 2.00000
306 -2.4706 2.00000
307 -2.4517 2.00000
308 -2.3694 2.00000
309 -2.3547 2.00000
310 -2.3484 2.00000
311 -2.3316 2.00000
312 -2.2974 2.00000
313 -2.2790 2.00000
314 -2.2672 2.00000
315 -2.2114 2.00000
316 -2.1960 2.00000
317 -2.1642 2.00000
318 -2.0538 2.00000
319 -1.9671 2.00000
320 -1.9169 2.00000
321 -1.8741 2.00000
322 -1.8396 2.00000
323 -1.8280 2.00000
324 -1.7940 2.00000
325 -1.7833 2.00000
326 -1.7692 2.00000
327 -1.7527 2.00000
328 -1.7205 2.00000
329 -1.6634 2.00000
330 -1.6227 2.00000
331 -1.6165 2.00000
332 -1.5387 2.00000
333 -1.5278 2.00000
334 -1.4830 2.00000
335 -1.4771 2.00000
336 -1.4458 2.00000
337 -1.4300 2.00000
338 -1.3914 2.00000
339 -1.3718 2.00000
340 -1.2978 2.00000
341 -1.1858 2.00000
342 -0.8752 2.00235
343 -0.7013 2.04363
344 -0.6292 2.07040
345 -0.5334 1.97364
346 -0.5131 1.90998
347 0.5087 -0.00000
348 0.6135 -0.00000
349 0.8114 -0.00000
350 0.8703 -0.00000
351 1.0464 -0.00000
352 1.1732 -0.00000
353 1.6268 -0.00000
354 1.6466 -0.00000
355 1.7958 -0.00000
356 1.8183 -0.00000
357 1.8684 -0.00000
358 1.9368 -0.00000
359 1.9528 -0.00000
360 2.1390 -0.00000
361 2.2019 -0.00000
362 2.7053 -0.00000
363 2.9413 -0.00000
364 3.0385 -0.00000
365 3.0498 -0.00000
366 3.1035 -0.00000
367 3.1928 -0.00000
368 3.2155 -0.00000
369 3.2492 -0.00000
370 3.3302 -0.00000
371 3.3449 -0.00000
372 3.3824 -0.00000
373 3.4092 -0.00000
374 3.5014 -0.00000
375 3.5727 -0.00000
376 3.5751 -0.00000
377 3.6159 -0.00000
378 3.6359 -0.00000
379 3.7151 -0.00000
380 3.8016 -0.00000
381 3.8392 -0.00000
382 4.0157 -0.00000
383 4.0982 -0.00000
384 4.2007 -0.00000
385 4.4270 -0.00000
386 4.5925 -0.00000
387 4.6258 -0.00000
388 4.6565 -0.00000
389 4.6806 -0.00000
390 4.6974 -0.00000
391 4.7506 -0.00000
392 4.7834 -0.00000
393 4.8261 -0.00000
394 4.8492 -0.00000
395 4.8966 -0.00000
396 4.9648 0.00000
397 4.9842 0.00000
398 5.0135 0.00000
399 5.0335 0.00000
400 5.0573 0.00000
401 5.0738 0.00000
402 5.1221 0.00000
403 5.1317 0.00000
404 5.1633 0.00000
405 5.2469 0.00000
406 5.2748 0.00000
407 5.4044 0.00000
408 5.4503 0.00000
409 5.4992 0.00000
410 5.5620 0.00000
411 5.6365 0.00000
412 5.7003 0.00000
413 5.7395 0.00000
414 5.8318 0.00000
415 5.9065 0.00000
416 5.9768 0.00000
417 6.0196 0.00000
418 6.1138 0.00000
419 6.1831 0.00000
420 6.2067 0.00000
421 6.2504 0.00000
422 6.3084 0.00000
423 6.3572 0.00000
424 6.3929 0.00000
425 6.4032 0.00000
426 6.4612 0.00000
427 6.5469 0.00000
428 6.5956 0.00000
429 6.6280 0.00000
430 6.7060 0.00000
431 6.7304 0.00000
432 6.7478 0.00000
433 6.7619 0.00000
434 6.8114 0.00000
435 6.8218 0.00000
436 6.8811 0.00000
437 6.9153 0.00000
438 6.9447 0.00000
439 6.9676 0.00000
440 7.0263 0.00000
441 7.0341 0.00000
442 7.0630 0.00000
443 7.1077 0.00000
444 7.1652 0.00000
445 7.1749 0.00000
446 7.2070 0.00000
447 7.2272 0.00000
448 7.2575 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.118 -4.354 -0.453 -0.030 -0.313 -0.106 -0.003 -0.070
-4.354 2.231 0.286 0.052 0.239 0.067 0.003 0.045
-0.453 0.286 1.888 -0.198 0.246 0.204 -0.039 0.035
-0.030 0.052 -0.198 1.397 0.209 -0.039 0.118 0.027
-0.313 0.239 0.246 0.209 1.525 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.028 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3806.23007 71.41404 -2989.31934 -203.49887 2289.64479 1128.34372
Hartree 6004.18963 9645.35363 6506.72274 -323.01280 1165.07332 213.17274
E(xc) -2772.61619 -2774.50552 -2772.23408 0.97932 5.89755 4.90455
Local -10832.82995-18444.09151-12209.82686 552.95356 -3381.46556 -1261.50550
n-local -1260.04687 -1258.80805 -1258.02836 -8.08951 0.01016 -5.21485
augment 137.05337 139.36117 140.81043 -0.36271 2.27749 0.23685
Kinetic 11610.87907 11705.14564 11662.55145 -17.48817 -83.59032 -75.57237
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3019289 -15.8315124 -19.0249461 1.4808187 -2.1525783 4.3651412
in kB -12.6514331 -10.3767515 -12.4698849 0.9706014 -1.4109057 2.8611282
external PRESSURE = -11.8326899 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.136E+02 -.765E+02 0.527E+02 0.147E+02 0.788E+02 -.354E+01 -.115E+01 -.227E+01 0.267E-03 0.511E-03 -.230E-03
-.558E+02 0.706E+02 -.959E+02 0.563E+02 -.713E+02 0.965E+02 -.525E+00 0.652E+00 -.581E+00 0.462E-03 -.260E-03 -.921E-03
-.516E+02 -.250E+02 -.192E+02 0.522E+02 0.261E+02 0.190E+02 -.602E+00 -.106E+01 0.203E+00 0.535E-03 0.111E-02 -.170E-02
-.289E+02 -.292E+01 -.394E+01 0.324E+02 0.376E+01 0.659E+01 -.355E+01 -.843E+00 -.264E+01 0.590E-03 -.128E-03 -.551E-03
-.542E+02 -.756E+02 -.477E+01 0.543E+02 0.790E+02 0.310E+01 -.163E+00 -.340E+01 0.167E+01 0.703E-03 0.512E-03 -.182E-02
-.596E+02 -.741E+01 0.226E+01 0.591E+02 0.788E+01 -.340E+01 0.529E+00 -.474E+00 0.115E+01 0.125E-02 -.377E-03 -.713E-03
-.399E+02 0.109E+03 -.432E+02 0.394E+02 -.110E+03 0.430E+02 0.453E+00 0.108E+01 0.273E+00 0.169E-02 -.266E-03 -.624E-03
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.125E+03 0.248E+00 0.293E+01 -.119E+01 0.158E-02 -.586E-03 -.829E-03
-.961E+01 0.696E+02 0.274E+02 0.710E+01 -.704E+02 -.309E+02 0.250E+01 0.811E+00 0.347E+01 0.197E-02 -.381E-03 -.992E-03
-.446E+02 0.231E+02 0.221E+02 0.417E+02 -.251E+02 -.250E+02 0.289E+01 0.195E+01 0.287E+01 0.108E-02 -.417E-03 -.312E-03
-.327E+02 0.228E+02 0.860E+01 0.340E+02 -.203E+02 -.306E+01 -.130E+01 -.253E+01 -.554E+01 0.960E-03 -.130E-02 0.147E-02
-.975E+02 -.432E+02 0.117E+03 0.990E+02 0.439E+02 -.118E+03 -.152E+01 -.676E+00 0.127E+01 0.439E-03 -.107E-02 0.698E-03
-.614E+02 -.899E+02 0.923E+02 0.633E+02 0.913E+02 -.929E+02 -.195E+01 -.145E+01 0.597E+00 -.237E-03 -.173E-02 0.561E-03
0.359E+02 -.379E+01 0.101E+03 -.360E+02 0.533E+00 -.108E+03 0.114E+00 0.326E+01 0.674E+01 0.680E-03 -.134E-02 0.119E-02
0.147E+03 0.601E+02 -.534E+01 -.148E+03 -.607E+02 0.639E+01 0.135E+01 0.607E+00 -.106E+01 0.216E-02 -.228E-02 -.289E-04
0.129E+03 0.994E+02 0.459E+01 -.131E+03 -.100E+03 -.457E+01 0.147E+01 0.914E+00 -.185E-01 0.225E-02 -.144E-02 0.854E-03
-.136E+02 -.722E+02 0.717E+02 0.173E+02 0.788E+02 -.699E+02 -.363E+01 -.654E+01 -.172E+01 -.811E-03 -.259E-02 0.252E-03
-.104E+03 0.956E+01 0.630E+02 0.105E+03 -.112E+02 -.633E+02 -.196E+01 0.163E+01 0.276E+00 -.419E-03 -.187E-02 0.104E-03
-.140E+03 -.168E+02 0.231E+02 0.142E+03 0.163E+02 -.234E+02 -.223E+01 0.416E+00 0.323E+00 -.499E-03 -.926E-03 -.118E-02
-.264E+02 -.211E+01 0.363E+02 0.238E+02 -.325E+01 -.395E+02 0.252E+01 0.535E+01 0.316E+01 -.982E-03 -.401E-03 -.649E-03
0.624E+02 -.836E+02 0.126E+02 -.638E+02 0.844E+02 -.119E+02 0.143E+01 -.832E+00 -.723E+00 0.191E-04 -.126E-02 -.468E-03
0.914E+02 -.600E+02 0.642E+02 -.934E+02 0.600E+02 -.643E+02 0.198E+01 -.481E-01 0.537E-01 -.337E-03 -.143E-02 0.938E-03
-.341E+02 -.164E+02 -.255E+02 0.350E+02 0.199E+02 0.278E+02 -.931E+00 -.354E+01 -.232E+01 0.749E-03 0.465E-03 -.130E-02
-.429E+02 0.287E+02 -.464E+02 0.438E+02 -.287E+02 0.473E+02 -.963E+00 -.363E-01 -.914E+00 -.333E-03 0.346E-03 -.912E-03
0.345E+02 -.470E+02 -.107E+02 -.350E+02 0.481E+02 0.111E+02 0.471E+00 -.110E+01 -.334E+00 -.778E-03 -.714E-04 -.262E-03
-.296E+02 -.309E+02 -.223E+02 0.311E+02 0.339E+02 0.253E+02 -.156E+01 -.296E+01 -.296E+01 -.139E-03 0.540E-03 -.447E-04
0.106E+03 -.647E+02 -.270E+01 -.108E+03 0.665E+02 0.142E+01 0.232E+01 -.179E+01 0.128E+01 -.225E-02 0.523E-03 0.323E-03
0.983E+02 -.195E+02 -.290E+02 -.992E+02 0.195E+02 0.282E+02 0.898E+00 0.135E-01 0.768E+00 -.139E-02 -.194E-03 0.928E-03
0.291E+02 0.523E+02 -.660E+02 -.287E+02 -.535E+02 0.659E+02 -.392E+00 0.126E+01 0.124E+00 -.880E-03 0.188E-03 0.292E-03
-.469E+02 0.828E+02 -.777E+02 0.494E+02 -.850E+02 0.794E+02 -.247E+01 0.216E+01 -.169E+01 0.351E-03 0.368E-04 -.131E-03
0.831E+02 0.255E+02 -.414E+02 -.851E+02 -.285E+02 0.389E+02 0.204E+01 0.298E+01 0.248E+01 -.124E-02 -.670E-03 0.599E-03
0.648E+02 0.180E+02 -.503E+02 -.660E+02 -.217E+02 0.486E+02 0.126E+01 0.374E+01 0.173E+01 -.204E-02 -.208E-03 0.137E-02
0.790E+02 -.557E+02 -.594E+02 -.748E+02 0.611E+02 0.603E+02 -.417E+01 -.550E+01 -.885E+00 -.138E-02 0.480E-03 0.862E-03
0.273E+02 0.599E+02 -.143E+03 -.269E+02 -.613E+02 0.145E+03 -.402E+00 0.132E+01 -.251E+01 -.348E-03 -.240E-03 0.114E-02
-.395E+02 0.551E+02 -.126E+03 0.406E+02 -.555E+02 0.127E+03 -.107E+01 0.467E+00 -.148E+01 -.344E-04 -.922E-03 0.737E-03
0.710E+02 0.124E+02 -.355E+01 -.764E+02 -.171E+02 0.328E+01 0.539E+01 0.470E+01 0.258E+00 -.242E-03 -.392E-03 0.420E-03
0.116E+03 -.860E+02 0.767E+02 -.117E+03 0.886E+02 -.788E+02 0.615E+00 -.260E+01 0.216E+01 -.292E-02 0.687E-03 -.299E-03
0.134E+03 -.802E+02 0.652E+02 -.135E+03 0.811E+02 -.673E+02 0.106E+01 -.967E+00 0.206E+01 -.261E-02 0.159E-02 0.990E-03
-.420E+02 -.758E+01 -.548E+02 0.437E+02 0.981E+01 0.612E+02 -.169E+01 -.223E+01 -.639E+01 0.149E-03 0.672E-03 -.736E-03
-.162E+03 0.358E+01 0.278E+01 0.165E+03 -.423E+01 -.393E+01 -.203E+01 0.639E+00 0.115E+01 0.243E-02 0.111E-02 -.816E-03
-.189E+03 -.175E+02 -.240E+02 0.191E+03 0.171E+02 0.242E+02 -.218E+01 0.380E+00 -.127E+00 0.188E-02 0.867E-03 -.711E-03
-.769E+02 -.291E+02 0.199E+02 0.762E+02 0.281E+02 -.264E+02 0.697E+00 0.101E+01 0.650E+01 0.193E-03 0.731E-03 0.396E-03
0.800E+02 -.502E+02 -.393E+02 -.814E+02 0.507E+02 0.399E+02 0.141E+01 -.501E+00 -.645E+00 -.105E-02 0.402E-03 0.468E-03
0.129E+03 -.909E+01 -.145E+02 -.131E+03 0.933E+01 0.141E+02 0.212E+01 -.241E+00 0.311E+00 -.973E-03 0.347E-03 0.634E-03
-.292E+02 -.884E+01 -.350E+02 0.289E+02 0.108E+02 0.388E+02 0.269E+00 -.201E+01 -.388E+01 0.492E-03 -.862E-03 0.274E-03
0.490E+02 0.288E+02 0.864E+01 -.499E+02 -.291E+02 -.764E+01 0.842E+00 0.285E+00 -.989E+00 0.972E-03 -.101E-02 0.577E-03
-.509E+02 -.620E+02 0.586E+02 0.515E+02 0.630E+02 -.582E+02 -.610E+00 -.994E+00 -.467E+00 0.105E-02 -.250E-03 -.678E-04
-.395E+02 -.486E+02 0.127E+02 0.388E+02 0.493E+02 -.861E+01 0.768E+00 -.709E+00 -.408E+01 0.525E-03 0.538E-03 0.508E-03
-.102E+03 -.790E+02 0.989E+02 0.104E+03 0.808E+02 -.990E+02 -.244E+01 -.185E+01 0.137E+00 0.334E-03 0.866E-04 -.552E-03
-.198E+02 -.180E+02 0.916E+02 0.206E+02 0.179E+02 -.923E+02 -.791E+00 0.710E-01 0.619E+00 0.101E-03 0.225E-03 -.219E-03
0.114E+03 0.445E+02 0.795E+02 -.115E+03 -.452E+02 -.798E+02 0.901E+00 0.686E+00 0.317E+00 0.187E-03 0.202E-03 -.125E-03
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.852E+02 -.263E+02 0.257E+01 0.226E+01 -.273E+00 0.370E-03 -.134E-02 -.254E-04
0.738E+02 0.296E+02 0.623E+02 -.726E+02 -.308E+02 -.659E+02 -.122E+01 0.116E+01 0.359E+01 -.131E-03 -.765E-03 -.986E-03
-.184E+02 -.440E+02 0.123E+02 0.174E+02 0.474E+02 -.168E+02 0.988E+00 -.340E+01 0.451E+01 0.158E-02 0.868E-03 0.118E-03
0.376E+02 -.156E+02 -.691E+02 -.393E+02 0.173E+02 0.748E+02 0.171E+01 -.176E+01 -.571E+01 0.105E-02 0.121E-02 -.257E-03
0.160E+03 0.220E+02 0.445E+01 -.163E+03 -.227E+02 -.598E+01 0.244E+01 0.745E+00 0.152E+01 -.625E-03 0.913E-03 0.442E-04
0.156E+03 0.155E+02 -.283E+02 -.158E+03 -.161E+02 0.280E+02 0.153E+01 0.619E+00 0.247E+00 -.565E-03 0.453E-03 0.793E-03
-.153E+02 -.383E+02 -.259E+02 0.170E+02 0.365E+02 0.186E+02 -.174E+01 0.181E+01 0.727E+01 -.354E-03 0.504E-03 0.162E-02
-.151E+03 -.864E+02 -.125E+03 0.153E+03 0.871E+02 0.126E+03 -.171E+01 -.712E+00 -.879E+00 0.180E-02 0.118E-02 0.282E-03
-.144E+03 -.389E+02 -.993E+02 0.146E+03 0.386E+02 0.997E+02 -.227E+01 0.269E+00 -.357E+00 0.169E-02 0.180E-02 -.237E-03
0.242E+01 -.263E+02 -.154E+02 -.841E+01 0.297E+02 0.179E+02 0.600E+01 -.347E+01 -.244E+01 0.205E-03 -.480E-03 -.908E-04
0.373E+02 -.377E+02 0.104E+03 -.378E+02 0.382E+02 -.107E+03 0.476E+00 -.538E+00 0.262E+01 0.634E-03 -.139E-03 0.427E-04
0.970E+02 -.628E+02 0.127E+03 -.979E+02 0.638E+02 -.128E+03 0.885E+00 -.925E+00 0.109E+01 -.384E-04 0.169E-03 0.327E-03
0.308E+02 0.402E+02 0.479E+02 -.272E+02 -.440E+02 -.509E+02 -.363E+01 0.388E+01 0.305E+01 0.363E-03 -.341E-04 0.330E-03
-.171E+02 0.499E+02 -.114E+03 0.170E+02 -.497E+02 0.115E+03 0.342E-01 -.200E+00 -.928E+00 0.113E-03 -.718E-03 0.421E-03
-.760E+02 0.533E+02 -.943E+02 0.770E+02 -.541E+02 0.954E+02 -.987E+00 0.784E+00 -.113E+01 -.528E-03 -.595E-03 0.161E-02
0.552E+02 -.159E+01 0.406E+02 -.569E+02 0.428E+01 -.378E+02 0.166E+01 -.270E+01 -.282E+01 0.207E-03 0.122E-03 0.570E-03
0.825E+02 0.511E+02 0.435E+02 -.836E+02 -.516E+02 -.431E+02 0.111E+01 0.559E+00 -.414E+00 0.982E-03 0.946E-03 0.112E-02
-.302E+02 -.225E+02 0.200E+02 0.304E+02 0.235E+02 -.193E+02 -.160E+00 -.956E+00 -.677E+00 -.547E-03 -.791E-04 0.722E-03
0.390E+02 -.956E+01 0.209E+02 -.415E+02 0.113E+02 -.179E+02 0.244E+01 -.175E+01 -.307E+01 -.209E-03 0.356E-03 -.101E-03
-.117E+03 -.443E+02 -.415E+01 0.119E+03 0.464E+02 0.408E+01 -.267E+01 -.211E+01 0.758E-01 -.313E-03 0.442E-03 0.508E-03
-.792E+02 0.188E+02 -.183E+02 0.803E+02 -.185E+02 0.180E+02 -.108E+01 -.259E+00 0.358E+00 0.528E-04 0.874E-03 0.305E-03
0.582E+02 0.919E+02 0.502E+00 -.587E+02 -.927E+02 -.124E+01 0.566E+00 0.761E+00 0.738E+00 0.438E-03 0.765E-03 0.492E-03
0.139E+03 0.961E+02 0.388E+02 -.142E+03 -.979E+02 -.390E+02 0.241E+01 0.176E+01 0.193E+00 0.933E-03 0.398E-03 0.779E-03
-.691E+01 0.751E+02 0.289E+01 0.936E+01 -.773E+02 -.558E+01 -.245E+01 0.225E+01 0.269E+01 0.623E-03 0.125E-02 0.960E-04
-.523E+02 0.447E+02 -.425E+02 0.535E+02 -.476E+02 0.395E+02 -.119E+01 0.289E+01 0.294E+01 -.368E-03 -.311E-04 0.242E-03
-.183E+02 0.110E+01 -.744E+02 0.153E+02 0.422E+01 0.766E+02 0.299E+01 -.533E+01 -.211E+01 0.646E-03 0.825E-03 0.514E-03
0.774E+02 0.652E+02 0.537E+02 -.791E+02 -.668E+02 -.552E+02 0.178E+01 0.164E+01 0.149E+01 0.929E-03 0.637E-03 0.111E-02
0.720E+02 0.622E+02 0.146E+02 -.740E+02 -.630E+02 -.149E+02 0.208E+01 0.828E+00 0.335E+00 0.154E-02 -.225E-03 0.120E-03
-.746E+02 0.335E+02 -.643E+02 0.779E+02 -.401E+02 0.629E+02 -.327E+01 0.659E+01 0.137E+01 0.142E-02 0.734E-03 -.773E-04
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.170E+01 -.118E+01 -.876E+00 0.504E-03 0.911E-03 -.367E-04
-.154E+03 -.237E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.256E+01 -.100E+00 -.148E+01 0.184E-03 0.266E-03 0.130E-03
-.469E+02 -.546E+02 0.329E+02 0.439E+02 0.544E+02 -.368E+02 0.299E+01 0.146E+00 0.390E+01 -.832E-03 0.108E-02 0.857E-03
0.380E+00 -.716E+02 -.467E+02 0.284E+00 0.728E+02 0.487E+02 -.658E+00 -.123E+01 -.204E+01 -.173E-03 0.150E-03 -.158E-03
0.118E+03 0.789E+00 0.124E+02 -.120E+03 -.186E+01 -.116E+02 0.203E+01 0.107E+01 -.782E+00 0.147E-03 0.901E-03 0.566E-03
-.216E+02 0.834E+01 0.830E+02 0.253E+02 -.118E+02 -.794E+02 -.368E+01 0.348E+01 -.363E+01 -.115E-03 0.151E-02 0.889E-03
-.835E+02 -.708E+02 0.156E+03 0.850E+02 0.714E+02 -.158E+03 -.160E+01 -.602E+00 0.142E+01 -.779E-03 0.266E-02 0.854E-03
-.134E+03 -.561E+02 0.685E+02 0.137E+03 0.559E+02 -.687E+02 -.319E+01 0.164E+00 0.132E+00 0.210E-03 0.207E-02 0.194E-02
0.410E+02 -.240E+02 0.554E+02 -.416E+02 0.284E+02 -.579E+02 0.557E+00 -.440E+01 0.250E+01 -.493E-03 0.785E-04 0.160E-03
0.948E+01 -.263E+02 -.194E+02 -.102E+02 0.278E+02 0.194E+02 0.702E+00 -.152E+01 0.477E-01 -.354E-03 0.591E-03 -.744E-04
-.758E+02 0.744E+01 0.111E+03 0.759E+02 -.656E+01 -.112E+03 -.679E-01 -.881E+00 0.138E+01 -.265E-03 0.136E-02 0.607E-03
-.153E+02 -.258E+02 0.963E+02 0.130E+02 0.298E+02 -.979E+02 0.230E+01 -.402E+01 0.157E+01 0.658E-03 0.838E-03 0.598E-03
-.132E+03 0.541E+02 0.166E+03 0.132E+03 -.547E+02 -.169E+03 -.872E+00 0.598E+00 0.297E+01 -.469E-03 0.123E-02 0.110E-02
-.105E+03 0.534E+02 0.798E+02 0.106E+03 -.542E+02 -.805E+02 -.520E+00 0.727E+00 0.711E+00 0.786E-04 -.294E-03 -.213E-03
-.453E+02 -.289E+01 -.803E+02 0.455E+02 0.257E+01 0.812E+02 -.219E+00 0.307E+00 -.827E+00 -.189E-03 -.519E-03 -.113E-03
0.233E+02 -.375E+02 -.136E+03 -.249E+02 0.383E+02 0.138E+03 0.160E+01 -.882E+00 -.268E+01 -.112E-03 -.393E-03 -.808E-03
-.179E+02 0.209E+02 -.455E+02 0.202E+02 -.245E+02 0.466E+02 -.227E+01 0.360E+01 -.113E+01 -.798E-03 -.216E-03 -.510E-03
-.282E+02 0.708E+02 0.372E+02 0.307E+02 -.738E+02 -.349E+02 -.254E+01 0.304E+01 -.234E+01 -.139E-02 0.222E-03 0.112E-03
0.407E+02 -.333E+02 0.624E+02 -.438E+02 0.382E+02 -.647E+02 0.316E+01 -.490E+01 0.234E+01 0.955E-04 -.114E-02 -.728E-03
0.658E+02 0.831E+02 0.157E+03 -.664E+02 -.847E+02 -.158E+03 0.604E+00 0.165E+01 0.112E+01 0.188E-03 -.278E-03 -.521E-04
0.834E+02 0.477E+02 0.161E+03 -.844E+02 -.486E+02 -.162E+03 0.994E+00 0.848E+00 0.174E+01 -.684E-05 0.421E-03 0.870E-03
0.183E+02 0.141E+02 0.299E+02 -.140E+02 -.196E+02 -.286E+02 -.431E+01 0.551E+01 -.133E+01 -.144E-02 0.144E-03 -.336E-04
-.885E+01 -.110E+03 -.661E+02 0.916E+01 0.112E+03 0.674E+02 -.304E+00 -.191E+01 -.127E+01 -.220E-02 -.614E-03 -.129E-02
-.449E+02 -.960E+02 -.713E+02 0.458E+02 0.967E+02 0.727E+02 -.910E+00 -.701E+00 -.136E+01 -.865E-03 -.128E-02 -.105E-02
0.634E+02 -.422E+01 0.322E+02 -.675E+02 0.613E+01 -.387E+02 0.407E+01 -.190E+01 0.649E+01 0.258E-03 -.155E-02 0.107E-02
0.112E+03 -.487E+02 -.873E+02 -.114E+03 0.497E+02 0.892E+02 0.187E+01 -.999E+00 -.190E+01 0.131E-02 -.242E-02 0.757E-03
0.108E+03 -.741E+02 -.426E+02 -.109E+03 0.747E+02 0.422E+02 0.961E+00 -.686E+00 0.327E+00 0.123E-02 -.107E-02 -.259E-03
0.452E+02 -.430E+02 0.295E+02 -.465E+02 0.438E+02 -.313E+02 0.130E+01 -.846E+00 0.180E+01 0.166E-02 -.259E-03 0.684E-03
-.270E+02 0.451E+02 0.581E+02 0.267E+02 -.449E+02 -.592E+02 0.319E+00 -.214E+00 0.110E+01 0.550E-04 0.597E-03 0.152E-02
-.610E+02 0.710E+02 0.534E+02 0.620E+02 -.715E+02 -.546E+02 -.107E+01 0.458E+00 0.124E+01 -.408E-03 -.244E-03 0.156E-02
0.108E+03 0.552E+01 0.642E+02 -.113E+03 -.535E+01 -.656E+02 0.496E+01 -.169E+00 0.148E+01 -.114E-02 0.242E-02 -.217E-02
-.129E+03 0.352E+02 -.856E+01 0.138E+03 -.363E+02 0.754E+01 -.825E+01 0.114E+01 0.104E+01 0.172E-02 -.129E-02 -.638E-03
-.409E+02 0.390E+02 0.498E+02 0.427E+02 -.407E+02 -.528E+02 -.176E+01 0.164E+01 0.301E+01 -.493E-04 0.645E-03 -.136E-02
0.825E+02 -.723E+02 -.121E+03 -.836E+02 0.748E+02 0.125E+03 0.107E+01 -.249E+01 -.469E+01 -.222E-02 -.442E-03 0.113E-02
-.969E+02 -.141E+02 0.730E+02 0.100E+03 0.130E+02 -.754E+02 -.356E+01 0.108E+01 0.234E+01 0.363E-03 0.237E-03 0.104E-02
0.697E+02 0.258E+01 -.749E+02 -.680E+02 -.408E+01 0.769E+02 -.169E+01 0.149E+01 -.203E+01 0.175E-02 0.152E-02 -.107E-02
0.307E+02 0.625E+02 0.117E+03 -.324E+02 -.642E+02 -.120E+03 0.171E+01 0.174E+01 0.352E+01 0.277E-03 0.129E-02 0.896E-03
-.509E+00 0.218E+02 -.135E+03 0.944E+00 -.223E+02 0.141E+03 -.434E+00 0.506E+00 -.541E+01 0.159E-02 0.308E-03 -.448E-03
0.113E+02 0.896E+02 0.835E+02 -.144E+02 -.966E+02 -.859E+02 0.305E+01 0.693E+01 0.239E+01 -.359E-03 0.175E-02 0.115E-02
0.656E+02 -.277E+02 0.683E+02 -.666E+02 0.283E+02 -.700E+02 0.107E+01 -.598E+00 0.173E+01 -.107E-02 0.616E-03 -.300E-02
0.134E+03 0.879E+01 0.206E+02 -.158E+03 -.238E+02 0.942E+01 0.247E+02 0.151E+02 -.300E+02 -.311E-02 -.516E-02 0.204E-02
0.626E+02 0.173E+03 -.167E+03 -.821E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.293E-02 0.208E-02 -.120E-02
0.722E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.228E-03 0.376E-02 -.522E-02
-.266E+02 0.284E+03 -.140E+03 0.355E+02 -.328E+03 0.175E+03 -.897E+01 0.432E+02 -.346E+02 0.680E-02 -.491E-02 -.495E-02
-.170E+03 -.276E+03 0.223E+02 0.184E+03 0.329E+03 -.298E+02 -.140E+02 -.533E+02 0.753E+01 0.917E-03 -.206E-03 -.155E-02
-.641E+02 -.229E+02 0.104E+03 0.842E+02 0.352E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 0.862E-03 0.188E-02 -.280E-02
-.102E+03 0.248E+03 -.119E+03 0.130E+03 -.295E+03 0.136E+03 -.275E+02 0.473E+02 -.163E+02 0.465E-02 0.184E-02 -.665E-02
0.158E+03 -.629E+02 0.177E+03 -.196E+03 0.795E+02 -.213E+03 0.380E+02 -.166E+02 0.362E+02 -.165E-02 0.146E-02 0.388E-03
-.117E+03 0.814E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.177E+02 -.325E+02 -.229E-02 -.260E-02 0.291E-02
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.911E+02 0.328E+02 -.441E+02 0.920E+01 -.710E-02 -.622E-04 0.553E-02
-.156E+03 -.260E+02 -.142E+03 0.187E+03 0.182E+02 0.170E+03 -.311E+02 0.778E+01 -.278E+02 0.163E-02 -.215E-02 0.454E-02
-.241E+02 0.216E+03 0.101E+02 -.249E+01 -.262E+03 -.199E+02 0.266E+02 0.461E+02 0.985E+01 0.200E-02 -.652E-03 -.123E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.127E-02 0.188E-02 -.225E-03
0.345E+03 0.132E+03 0.805E+01 -.395E+03 -.151E+03 0.160E+01 0.502E+02 0.199E+02 -.964E+01 -.452E-03 -.404E-02 0.241E-02
-.252E+03 -.100E+03 -.263E+03 0.283E+03 0.105E+03 0.304E+03 -.315E+02 -.406E+01 -.409E+02 -.507E-02 0.305E-02 0.475E-02
-.213E+03 -.562E+02 -.194E+03 0.234E+03 0.823E+02 0.218E+03 -.211E+02 -.261E+02 -.249E+02 0.352E-02 0.641E-03 -.167E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 0.256E-02 0.202E-02 0.332E-02
-.112E+03 -.665E+02 0.196E+03 0.156E+03 0.919E+02 -.216E+03 -.440E+02 -.254E+02 0.199E+02 -.297E-02 0.138E-02 -.116E-02
0.218E+03 0.159E+03 0.154E+02 -.269E+03 -.178E+03 -.614E+01 0.506E+02 0.187E+02 -.931E+01 0.102E-03 0.371E-02 0.118E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.381E+02 -.157E+02 0.313E-04 -.297E-02 0.309E-02
0.113E+03 -.983E+02 -.965E+02 -.121E+03 0.126E+03 0.130E+03 0.834E+01 -.277E+02 -.331E+02 -.166E-02 -.552E-02 -.143E-03
0.218E+03 0.525E+02 -.136E+03 -.243E+03 -.629E+02 0.181E+03 0.254E+02 0.104E+02 -.455E+02 -.446E-02 -.107E-02 0.186E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 0.272E-02 0.422E-02 0.341E-02
0.881E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.411E+02 -.507E-03 -.225E-02 -.513E-02
-.104E+02 0.830E+02 0.275E+03 0.172E+02 -.825E+02 -.331E+03 -.685E+01 -.457E+00 0.559E+02 -.372E-02 -.103E-02 -.192E-02
-.104E+02 -.422E+02 0.216E+01 0.106E+02 0.478E+02 -.443E+01 -.211E+00 -.555E+01 0.227E+01 0.251E-03 -.180E-03 -.349E-03
-.430E+01 0.563E+02 -.474E+02 0.378E+01 -.617E+02 0.499E+02 0.516E+00 0.535E+01 -.244E+01 0.193E-03 0.383E-04 -.384E-03
-.424E+02 -.140E+02 0.545E+02 0.458E+02 0.155E+02 -.591E+02 -.339E+01 -.145E+01 0.457E+01 -.144E-04 -.134E-03 0.197E-03
-.243E+02 -.425E+02 0.187E+02 0.281E+02 0.469E+02 -.182E+02 -.385E+01 -.439E+01 -.435E+00 -.104E-03 -.143E-03 0.177E-03
0.608E+02 0.205E+02 -.200E+02 -.644E+02 -.216E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 0.255E-03 -.651E-03 -.146E-03
0.564E+02 0.469E+02 -.271E+01 -.603E+02 -.512E+02 0.217E+01 0.393E+01 0.427E+01 0.544E+00 0.535E-03 -.130E-03 -.750E-04
-.347E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.362E+01 0.431E+01 0.181E+01 -.413E-03 -.422E-03 0.795E-05
-.640E+02 -.493E+01 -.137E+01 0.698E+02 0.512E+01 0.194E+01 -.585E+01 -.189E+00 -.567E+00 -.131E-03 -.205E-03 -.383E-03
0.289E+02 -.351E+02 -.114E+02 -.322E+02 0.393E+02 0.137E+02 0.336E+01 -.420E+01 -.228E+01 -.207E-03 -.150E-03 -.804E-04
0.441E+02 0.109E+01 0.174E+02 -.499E+02 -.191E+01 -.174E+02 0.579E+01 0.825E+00 0.172E-01 0.267E-04 -.477E-03 0.199E-03
0.398E+02 -.227E+02 0.229E+01 -.440E+02 0.261E+02 -.483E+01 0.415E+01 -.335E+01 0.254E+01 -.171E-03 -.982E-05 0.253E-03
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.426E+01 0.329E+01 -.252E+01 -.176E-03 0.244E-03 -.233E-03
-.233E+01 0.381E+02 -.615E+02 0.245E+01 -.426E+02 0.655E+02 -.118E+00 0.451E+01 -.396E+01 0.848E-04 0.161E-03 0.282E-03
-.430E+02 0.233E+02 -.558E+02 0.471E+02 -.236E+02 0.600E+02 -.407E+01 0.250E+00 -.417E+01 0.164E-03 -.153E-03 0.906E-04
0.323E+02 -.249E+02 0.331E+02 -.326E+02 0.296E+02 -.368E+02 0.272E+00 -.470E+01 0.371E+01 -.563E-03 0.604E-04 -.112E-03
0.403E+02 -.270E+02 0.349E+02 -.446E+02 0.276E+02 -.388E+02 0.435E+01 -.579E+00 0.394E+01 -.554E-03 0.243E-03 0.345E-03
-.561E+02 0.215E+01 0.157E+02 0.604E+02 -.353E+01 -.194E+02 -.434E+01 0.138E+01 0.369E+01 0.528E-03 0.120E-03 -.367E-03
-.710E+02 -.910E+01 -.117E+02 0.766E+02 0.930E+01 0.133E+02 -.561E+01 -.205E+00 -.166E+01 0.395E-03 0.545E-04 -.207E-03
0.452E+02 -.286E+02 -.232E+02 -.495E+02 0.302E+02 0.268E+02 0.431E+01 -.158E+01 -.356E+01 -.316E-03 0.421E-05 0.479E-04
0.751E+02 -.192E+01 0.974E+01 -.807E+02 0.154E+01 -.114E+02 0.560E+01 0.373E+00 0.167E+01 -.422E-03 -.560E-04 0.996E-04
-.519E+02 -.367E+02 0.302E+02 0.566E+02 0.403E+02 -.305E+02 -.469E+01 -.361E+01 0.266E+00 0.104E-03 -.104E-04 -.107E-03
0.484E+02 0.329E+02 -.625E+01 -.531E+02 -.365E+02 0.649E+01 0.468E+01 0.363E+01 -.245E+00 0.159E-03 -.261E-03 0.155E-04
0.654E+02 0.181E+02 0.124E+02 -.696E+02 -.203E+02 -.161E+02 0.417E+01 0.218E+01 0.374E+01 -.301E-03 0.904E-04 -.150E-03
0.653E+02 0.122E+02 -.875E+01 -.709E+02 -.124E+02 0.103E+02 0.557E+01 0.225E+00 -.155E+01 -.356E-03 0.759E-04 0.425E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.383E+01 0.366E-03 0.171E-03 -.543E-04
-.711E+02 -.818E+01 -.314E+02 0.768E+02 0.793E+01 0.301E+02 -.576E+01 0.251E+00 0.133E+01 0.399E-03 0.384E-03 -.146E-03
0.120E+02 -.688E+01 0.421E+02 -.113E+02 0.716E+01 -.480E+02 -.720E+00 -.280E+00 0.589E+01 0.297E-03 -.314E-04 0.160E-03
0.484E+02 -.340E+02 0.470E+02 -.522E+02 0.368E+02 -.503E+02 0.385E+01 -.283E+01 0.330E+01 0.514E-04 -.427E-04 -.161E-03
-.187E+01 0.146E+02 -.593E+02 0.142E+01 -.144E+02 0.649E+02 0.443E+00 -.225E+00 -.569E+01 -.257E-05 -.133E-03 0.770E-05
-.375E+02 0.287E+02 -.381E+02 0.415E+02 -.313E+02 0.413E+02 -.399E+01 0.267E+01 -.318E+01 -.271E-03 -.326E-04 0.284E-03
-.403E+02 -.250E+02 -.962E+01 0.450E+02 0.286E+02 0.972E+01 -.473E+01 -.359E+01 -.996E-01 -.271E-03 -.722E-04 0.373E-04
0.556E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.337E+01 0.104E+00 0.154E-03 0.200E-03 0.236E-03
0.414E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 0.120E-03 -.111E-03 0.123E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.295E+02 -.120E+02 0.589E+01 0.286E-01 0.819E+00 0.309E-03 -.285E-05 -.581E-05
-.457E+02 -.329E+02 -.478E+02 0.486E+02 0.371E+02 0.506E+02 -.283E+01 -.425E+01 -.280E+01 -.204E-03 0.229E-04 -.129E-03
-.680E+02 -.667E+01 -.524E+02 0.738E+02 0.599E+01 0.540E+02 -.576E+01 0.690E+00 -.154E+01 -.167E-03 0.368E-03 0.154E-03
0.606E+01 -.262E+02 -.578E+02 -.775E+01 0.278E+02 0.630E+02 0.169E+01 -.164E+01 -.519E+01 0.808E-04 -.936E-05 -.371E-03
0.732E+02 0.113E+02 -.301E+00 -.789E+02 -.121E+02 0.145E+01 0.573E+01 0.801E+00 -.115E+01 -.174E-03 0.342E-03 -.237E-03
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 0.517E-04 0.516E-03 0.972E-04
-.410E+02 -.187E+02 0.140E+02 0.467E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.990E+00 0.203E-03 0.338E-03 0.310E-03
-.404E+02 0.217E+02 0.636E+02 0.427E+02 -.231E+02 -.688E+02 -.231E+01 0.136E+01 0.526E+01 0.929E-04 0.125E-03 -.627E-04
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 -.212E-03 0.591E-05 -.417E-04
0.229E+02 0.498E+02 0.552E+02 -.230E+02 -.549E+02 -.582E+02 0.631E-01 0.503E+01 0.301E+01 0.957E-04 -.150E-03 0.682E-04
0.382E+02 0.217E+02 0.614E+02 -.418E+02 -.223E+02 -.660E+02 0.355E+01 0.621E+00 0.463E+01 0.442E-04 -.100E-03 0.239E-04
-.113E+00 -.462E+02 -.373E+02 0.110E-01 0.512E+02 0.402E+02 0.103E+00 -.506E+01 -.296E+01 -.386E-03 -.729E-04 -.165E-03
-.277E+02 -.338E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.336E+01 -.472E+00 -.477E+01 -.676E-04 -.326E-03 -.108E-03
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.500E+02 0.208E+01 -.138E+01 -.534E+01 0.332E-03 -.565E-03 -.730E-04
0.438E+02 -.295E+02 -.179E+02 -.487E+02 0.326E+02 0.183E+02 0.483E+01 -.311E+01 -.423E+00 0.109E-03 -.466E-04 0.692E-06
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.277E+02 -.298E+02 -.220E+01 0.152E+01 0.508E+01 0.133E-03 0.585E-06 0.813E-04
-.398E+02 0.358E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.474E+00 -.398E-03 0.839E-05 0.429E-03
0.558E+02 0.246E+01 0.320E+02 -.614E+02 -.432E+01 -.363E+02 0.556E+01 0.185E+01 0.433E+01 -.119E-03 0.274E-03 -.232E-03
0.932E+01 -.178E+02 0.173E+02 -.122E+02 0.196E+02 -.222E+02 0.292E+01 -.180E+01 0.486E+01 0.361E-03 -.756E-04 0.515E-04
-----------------------------------------------------------------------------------------------
0.852E+01 0.485E+01 0.608E+02 0.538E-12 0.647E-12 0.828E-12 -.855E+01 -.489E+01 -.607E+02 0.834E-03 0.355E-02 0.157E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60894 6.01658 11.88995 -0.002005 -0.003755 0.000973
0.30116 6.71832 12.49162 -0.001196 -0.003715 0.004257
0.38582 7.99330 11.91400 -0.003327 -0.009861 -0.002253
12.77801 8.10614 10.88155 -0.000528 -0.000054 0.001114
1.30703 8.93869 12.35013 -0.004171 -0.006564 -0.000509
2.11959 8.52448 13.39850 0.001591 -0.002644 0.006704
2.04642 7.20804 0.49001 0.007114 0.003605 0.006432
1.14161 6.25297 0.04213 -0.006059 -0.001705 -0.002957
2.89510 7.18125 1.70921 -0.011368 0.002235 -0.004183
3.01262 9.32357 0.76821 0.002306 -0.004269 0.003301
3.65413 9.08096 3.13709 0.000802 -0.006295 -0.004498
4.59166 10.10211 3.27507 0.008277 0.005495 -0.006058
4.68003 10.81850 4.46989 0.013643 0.014418 -0.006127
3.82356 10.49348 5.51938 -0.002075 0.004760 0.011754
2.89229 9.45458 5.39042 -0.002532 0.002594 -0.002048
2.80777 8.74836 4.20410 0.002607 0.012739 0.005315
4.46963 12.29837 7.04106 0.004691 0.017037 0.007624
5.85779 12.40085 7.07822 0.006412 0.001248 -0.001753
6.43757 0.05599 7.62794 0.007482 -0.001383 -0.001642
5.62717 1.06202 8.15641 -0.000182 -0.005215 0.000932
4.23486 0.96660 8.07709 -0.001077 -0.010721 -0.002007
3.66267 13.31813 7.53361 -0.005597 0.002592 -0.000614
7.18064 2.08549 9.85600 0.001816 0.004400 0.007219
7.30135 3.45621 10.42447 -0.006098 0.006437 0.001505
6.34177 4.27007 9.81423 0.005015 -0.006154 0.001746
5.65434 3.47164 8.77670 0.001479 0.014805 0.005074
6.13697 5.60071 10.16690 -0.000225 0.004725 -0.001859
7.01114 6.08387 11.13256 0.009124 -0.001075 0.004857
7.99083 5.27768 11.71807 -0.002875 0.006660 -0.000254
8.16042 3.93304 11.40837 0.005784 0.001904 0.009491
8.84400 6.13144 12.57232 0.006536 0.001064 -0.004433
7.20357 7.47650 11.61878 0.003758 0.012946 -0.005772
9.26382 8.59043 12.56941 -0.001775 -0.003861 0.000649
10.26324 8.49783 0.07672 -0.007327 -0.003978 -0.001503
11.25295 9.47098 0.11266 -0.004266 -0.005299 0.002095
11.22555 10.56084 12.67684 0.006073 0.012719 -0.003230
10.19412 10.66464 11.74340 0.001525 -0.001672 -0.002691
9.21473 9.67827 11.68285 0.006304 -0.001707 -0.007384
12.58133 11.97003 0.46043 -0.002846 -0.001536 0.012074
0.45001 12.10347 0.83653 0.008666 -0.004279 -0.000610
0.76881 12.50499 2.13997 0.001952 -0.003549 0.001828
13.20920 12.80710 3.03220 0.008266 -0.001793 -0.003913
11.87568 12.78157 2.60090 -0.000449 -0.000387 0.004421
11.55682 12.34914 1.32987 -0.004020 0.001832 0.000955
12.55437 12.33589 5.32867 0.005699 -0.006835 -0.016610
12.60802 13.05539 6.60622 0.003435 -0.002871 0.005865
0.19247 0.50316 6.50537 0.007828 -0.004057 -0.001200
0.67687 0.54863 5.08066 -0.002675 -0.002643 -0.003486
0.61532 1.19277 7.63932 -0.001223 -0.003597 0.013312
13.31943 0.98877 8.79122 -0.004010 0.001394 0.001061
12.15346 0.22816 8.76696 0.006733 0.001744 0.011885
11.78628 12.91597 7.71282 -0.003786 -0.001746 -0.006453
11.45709 0.33671 10.06093 -0.005425 -0.005466 -0.002079
0.05149 1.51182 10.20804 -0.006362 0.007528 0.005819
11.92116 1.49988 12.22144 -0.001233 -0.005378 0.004131
10.57086 1.51465 12.61933 0.002397 -0.001968 -0.006598
10.20540 1.93131 0.41653 0.001495 0.005626 0.002706
11.17581 2.39934 1.30406 0.000670 -0.000276 -0.006695
12.52158 2.36197 0.93069 -0.004117 -0.001313 -0.001636
12.89468 1.92103 13.14700 -0.000429 -0.006757 -0.010135
9.78136 3.39699 3.06686 0.003364 -0.003105 0.000547
8.82856 4.04026 2.26943 -0.001831 -0.000180 -0.005201
7.76579 4.72457 2.86663 -0.010260 0.002784 -0.008055
7.64169 4.76850 4.25376 -0.002827 0.004688 -0.002829
8.58942 4.10725 5.04830 -0.002716 0.002541 -0.002476
9.64759 3.42208 4.46375 -0.000187 -0.000349 -0.001889
5.40602 5.39564 5.42164 -0.004216 -0.006220 -0.004962
5.13193 6.53611 6.37117 -0.000392 -0.005639 -0.011592
6.24288 7.38795 6.36329 -0.001175 -0.007412 -0.010818
7.18612 6.89890 5.33540 0.006734 -0.004842 -0.001589
6.39111 8.46809 7.22993 -0.003912 0.003212 0.001608
5.32125 8.67807 8.08767 0.001850 -0.002262 0.001604
4.16601 7.89486 8.04688 -0.005561 0.006135 0.006106
4.03844 6.79189 7.19970 0.007004 -0.009542 -0.009667
3.16547 8.51927 8.95853 0.002236 0.000882 -0.001038
5.12476 9.77779 9.06219 -0.009329 -0.004299 0.004513
3.06252 10.80754 10.03424 -0.001022 -0.008878 -0.000794
1.69891 10.96264 9.76400 -0.013001 0.011408 0.000811
1.03060 12.13032 10.12217 -0.004798 0.016646 0.003624
1.73532 13.20798 10.66682 -0.007788 0.001253 0.005042
3.06575 13.00990 11.05102 -0.001971 -0.000453 0.002708
3.72153 11.81350 10.76151 0.000919 -0.003443 0.000512
1.49823 3.66468 10.06153 -0.017455 -0.003459 -0.005085
0.09916 3.08571 10.21791 0.005438 0.002127 -0.017740
12.57094 3.61041 9.23256 0.007179 0.005372 -0.000372
12.96706 4.31850 8.14956 0.011868 -0.000677 0.003987
0.90487 4.54459 7.86928 -0.015969 -0.000681 -0.005368
1.86271 4.20408 8.76120 0.007455 -0.000943 -0.011610
11.08269 5.88241 7.94407 -0.009171 0.006706 0.015785
10.87408 7.00956 7.03124 0.005467 -0.003660 0.005263
11.51535 6.72492 5.81680 0.005107 0.000838 -0.008047
12.30055 5.47815 5.99887 -0.008018 -0.005784 0.014139
11.39001 7.55328 4.70438 0.000077 -0.004792 0.010070
10.63558 8.70098 4.92469 -0.001988 -0.003914 -0.005526
10.11594 9.03189 6.17812 -0.000347 -0.009684 0.015612
10.19366 8.19290 7.27713 -0.000987 -0.001125 -0.005379
9.33783 10.27922 6.05795 -0.000073 0.003691 -0.015130
10.10070 9.68539 3.94892 -0.004443 0.000235 0.002585
8.61636 11.71116 4.17694 -0.003976 0.005076 -0.000154
7.81962 11.59840 3.03370 -0.007531 0.010996 -0.000108
7.02480 12.66998 2.62651 0.002405 0.006572 0.007075
7.03081 0.38612 3.34011 0.005065 -0.014707 0.003360
7.87163 0.51155 4.45112 0.004312 -0.000577 0.003400
8.66524 12.92103 4.88101 0.003806 -0.006344 0.006793
5.58043 1.73984 1.94586 0.004738 0.006673 -0.001707
4.39253 2.46833 2.05202 0.002489 0.002830 -0.000633
3.74886 2.87583 0.88678 -0.006647 0.001824 -0.007678
4.26967 2.58370 13.10171 0.003060 -0.001134 -0.003549
5.45416 1.85228 13.02019 -0.004513 -0.001414 0.003036
6.12991 1.42075 0.70200 -0.009579 0.003560 0.004310
12.06695 6.90916 10.97439 0.008573 -0.003822 0.002583
3.39251 8.50102 1.86467 -0.000163 -0.001665 0.008940
6.18636 2.17149 8.84634 0.005777 0.000939 0.001604
8.40615 7.46878 12.37120 -0.000977 -0.008381 -0.001546
13.38816 13.02736 4.43074 0.008092 0.011800 -0.005339
12.28321 1.07604 10.90739 -0.007674 -0.004231 -0.003333
6.71880 5.64678 4.91466 0.001414 0.003420 -0.002242
3.76705 9.68593 9.49661 0.003021 -0.011427 -0.004167
12.04538 5.04465 7.34513 0.004894 0.001449 -0.012870
9.31214 10.59436 4.69560 -0.002553 -0.001763 -0.003721
3.78627 11.12658 6.73718 -0.004513 -0.010688 0.001120
12.18825 4.89245 12.13195 0.006294 0.004970 0.001550
12.53504 9.01206 10.09675 -0.007939 0.000080 -0.006538
3.09489 6.25317 2.47772 -0.000263 0.000977 0.009796
3.32058 10.49627 0.62441 -0.002244 -0.009958 0.004921
12.25561 11.50544 12.67609 0.007000 0.004066 -0.006165
7.76049 1.07055 10.20096 -0.007349 -0.008150 0.003593
4.79725 3.84762 7.98856 0.005252 -0.003669 -0.007111
9.76330 5.76988 13.28936 0.000745 0.004310 -0.000595
6.49015 8.44615 11.40949 0.000682 0.004023 -0.006733
10.92749 2.78014 2.61558 -0.010026 0.004861 -0.001896
11.94438 11.30161 5.09150 -0.000274 0.007595 0.005432
1.50974 1.27947 4.57665 0.000900 -0.002822 -0.000289
10.34386 13.35080 10.34060 -0.001553 -0.002065 0.004762
2.26164 3.74304 11.03038 0.007895 -0.004679 -0.000453
1.23505 1.02548 10.84564 -0.001315 -0.008518 -0.005629
4.70438 4.44971 5.12970 0.003793 0.006413 0.000676
8.18178 7.45871 4.89751 0.007528 -0.005828 -0.006763
2.02721 8.11851 9.17239 -0.011438 -0.004158 0.004756
5.93799 10.61694 9.40242 -0.005547 0.001613 -0.004919
6.20286 1.45720 3.14843 -0.000015 0.010114 0.001043
10.53654 5.67795 9.02693 -0.004266 0.002362 0.003895
13.04893 4.91529 5.21927 -0.009491 0.002518 0.000155
8.77995 10.89454 6.96348 0.009805 -0.010022 0.000105
10.23882 9.70508 2.74068 -0.000581 0.004033 -0.001695
1.34752 9.94658 11.94320 -0.002707 -0.002104 -0.004210
1.04789 5.26580 0.49584 0.001455 0.008775 0.005228
5.22851 10.36514 2.43315 0.003671 0.005916 0.004446
5.39418 11.63491 4.56193 -0.005737 -0.001323 0.004181
2.21521 9.23928 6.21741 -0.002363 0.011814 0.005857
2.06711 7.95649 4.09333 -0.003210 0.010375 -0.000489
6.50365 11.59779 6.73050 0.000389 -0.002588 -0.001865
7.52082 0.11047 7.72164 0.006826 0.001584 -0.000446
3.60900 1.74475 8.50735 -0.000838 0.004168 0.001394
2.58562 13.17434 7.52651 -0.012990 0.001742 -0.002883
5.37440 6.21967 9.69640 0.009340 -0.004619 -0.001293
8.93768 3.32459 11.87103 -0.003550 0.002455 -0.000584
10.28278 7.68603 0.79582 0.000858 0.004839 0.002845
12.02520 9.42444 0.87891 0.000573 0.005875 -0.000402
10.15178 11.51395 11.06424 0.011242 -0.000064 0.001328
8.41634 9.76623 10.94612 0.017241 -0.000479 0.007480
1.24832 11.84403 0.14111 -0.001987 -0.001504 0.003049
1.81177 12.54090 2.45675 -0.004439 -0.003543 0.003668
11.07828 13.07824 3.28179 -0.001448 -0.003016 -0.003233
10.51738 12.28097 1.01277 -0.003360 -0.002636 -0.002011
1.48057 1.85332 7.60695 0.001778 -0.007586 -0.001493
10.92485 12.24695 7.74741 -0.012677 0.000487 -0.004282
9.80352 1.13930 11.94442 0.005939 0.001044 -0.001694
9.15728 1.89433 0.71138 -0.008430 -0.002669 -0.001425
13.28143 2.68158 1.64564 -0.004459 -0.000831 0.006216
0.48214 1.88020 12.89312 0.005268 -0.001134 0.005811
8.95183 4.07400 1.19014 -0.000056 0.001012 0.006794
7.04664 5.25972 2.24448 -0.001426 -0.004405 0.001705
8.50428 4.15401 6.13655 -0.000162 0.001337 -0.004107
10.39834 2.91761 5.07392 0.005099 0.001731 -0.003255
7.26581 9.11795 7.23946 0.001161 -0.000713 -0.003049
3.14179 6.17656 7.18169 -0.005594 -0.002233 -0.002211
1.12305 10.16327 9.30532 -0.003882 -0.003235 -0.004919
13.43150 12.15463 9.96427 0.000203 0.000432 -0.002446
3.59669 0.33866 11.53503 -0.005654 0.001909 -0.000434
4.76106 11.69078 11.05140 0.014226 0.004881 0.007110
13.24156 3.38206 11.22924 -0.001440 0.007762 0.001197
11.51475 3.44369 9.43994 0.005398 0.000175 -0.001275
1.17484 5.02301 6.92739 0.002330 -0.007555 -0.003021
2.91442 4.42202 8.58124 0.004090 -0.002806 -0.006821
11.81971 7.30342 3.73404 -0.000362 0.003268 -0.009275
9.74314 8.43690 8.23938 0.002478 -0.004640 0.008547
7.79623 10.66068 2.47925 -0.001100 -0.004506 0.004703
6.36638 12.55656 1.76715 -0.004497 -0.005159 -0.011196
7.85840 1.44710 5.00640 0.001546 0.004049 -0.003031
9.29843 13.01150 5.76090 0.002507 0.011924 0.013082
4.00660 2.71944 3.04104 0.005676 0.003506 0.003139
2.83097 3.46041 0.96298 -0.007782 0.003213 0.007393
5.87005 1.57252 12.05224 -0.001499 -0.004969 -0.003072
7.06711 0.87186 0.62421 0.005785 -0.004228 -0.000285
11.28572 6.65473 10.36109 0.008034 -0.005671 0.004768
3.74823 2.90436 12.20213 -0.004066 -0.000418 0.004435
-----------------------------------------------------------------------------------
total drift: -0.031512 -0.041818 0.022591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4942248841 eV
energy without entropy= -1428.5429650473 energy(sigma->0) = -1428.51047161
d Force = 0.7707301E-04[ 0.668E-04, 0.873E-04] d Energy = 0.8366357E-04-0.659E-05
d Force =-0.3350620E+00[-0.335E+00,-0.335E+00] d Ewald =-0.3350620E+00-0.784E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6829561E-04 (-0.7734174E-02)
number of electron 692.0000049 magnetization
augmentation part 29.5100374 magnetization
free energy = -0.142849415871E+04 energy without entropy= -0.142854289024E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1255367E-03 (-0.1606825E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5099605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0051
1.0051
free energy = -0.142849428425E+04 energy without entropy= -0.142854301465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.8519033E-05 (-0.4061329E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5099605 magnetization
free energy = -0.142849427573E+04 energy without entropy= -0.142854296428E+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 -57.1265 2 -55.2144 3 -55.2312 4 -57.1458 5 -55.0742
6 -55.2789 7 -55.2969 8 -55.1826 9 -57.2206 10 -57.2419
11 -55.3350 12 -54.4184 13 -54.3013 14 -55.8538 15 -54.3557
16 -54.4714 17 -55.6663 18 -54.2422 19 -54.3409 20 -55.3871
21 -54.3945 22 -54.2300 23 -57.4072 24 -55.5156 25 -55.5131
26 -57.4518 27 -55.4166 28 -55.5228 29 -55.4870 30 -55.3335
31 -57.3822 32 -57.4321 33 -55.3043 34 -54.1091 35 -54.0608
36 -55.4192 37 -53.8698 38 -54.1313 39 -55.5618 40 -54.1274
41 -54.2963 42 -55.2454 43 -54.2552 44 -54.1129 45 -57.2946
46 -55.3204 47 -55.4028 48 -57.2896 49 -55.2710 50 -55.4758
51 -55.2404 52 -55.1859 53 -56.9273 54 -57.4862 55 -55.3651
56 -54.1952 57 -54.2828 58 -55.6920 59 -54.1677 60 -54.2628
61 -55.9733 62 -54.3784 63 -54.5528 64 -55.3979 65 -54.6586
66 -54.5010 67 -57.2073 68 -55.3812 69 -55.3789 70 -57.2675
71 -55.2189 72 -55.3231 73 -55.3691 74 -55.3013 75 -57.3099
76 -57.1606 77 -55.2950 78 -54.1587 79 -54.2134 80 -55.7397
81 -54.1264 82 -54.1730 83 -56.4373 84 -55.0094 85 -55.0072
86 -56.0221 87 -55.1695 88 -54.6053 89 -57.8503 90 -55.5847
91 -55.5914 92 -57.7038 93 -55.3982 94 -55.4252 95 -55.4078
96 -55.3877 97 -57.3339 98 -57.2763 99 -55.4310 100 -54.5291
101 -54.4149 102 -55.8481 103 -54.3002 104 -54.5050 105 -55.4504
106 -53.7791 107 -53.8392 108 -53.6354 109 -53.9676 110 -54.0355
111 -70.2507 112 -70.5977 113 -70.8948 114 -70.8511 115 -70.6745
116 -70.5509 117 -70.5833 118 -70.6806 119 -71.1679 120 -70.7822
121 -77.2445 122 -75.8183 123 -75.7915 124 -75.9230 125 -75.9801
126 -76.8441 127 -76.0797 128 -76.1739 129 -76.1237 130 -76.1354
131 -77.2874 132 -76.0744 133 -75.9258 134 -75.5104 135 -75.7465
136 -77.1810 137 -75.8361 138 -76.0023 139 -75.9979 140 -75.8692
141 -77.1221 142 -76.6752 143 -76.4288 144 -76.0493 145 -75.9704
146 -37.9332 147 -38.0861 148 -37.6030 149 -37.6139 150 -37.7379
151 -37.7473 152 -37.4600 153 -37.4899 154 -37.7361 155 -37.6326
156 -38.3842 157 -38.1904 158 -37.2675 159 -37.3977 160 -36.9422
161 -37.2605 162 -37.3146 163 -37.4039 164 -37.5600 165 -37.4228
166 -38.2691 167 -38.1022 168 -37.2273 169 -37.7073 170 -37.3959
171 -37.4229 172 -37.6094 173 -37.7083 174 -38.0187 175 -37.8512
176 -38.1591 177 -38.2510 178 -37.2591 179 -37.6615 180 -37.3610
181 -37.1898 182 -37.8520 183 -38.0917 184 -38.1706 185 -37.7285
186 -38.3212 187 -38.3548 188 -37.6909 189 -37.7353 190 -37.5860
191 -37.8008 192 -36.8728 193 -37.0350 194 -37.3301 195 -37.5679
196 -39.8292 197 -36.7985
E-fermi : -0.3756 XC(G=0): -7.3706 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9702 2.00000
2 -22.6546 2.00000
3 -22.6364 2.00000
4 -22.6084 2.00000
5 -22.5934 2.00000
6 -22.5541 2.00000
7 -22.5538 2.00000
8 -22.5168 2.00000
9 -22.4438 2.00000
10 -22.4213 2.00000
11 -22.3782 2.00000
12 -22.3745 2.00000
13 -22.3346 2.00000
14 -22.2586 2.00000
15 -22.2004 2.00000
16 -22.0848 2.00000
17 -22.0651 2.00000
18 -21.9590 2.00000
19 -21.9109 2.00000
20 -21.8725 2.00000
21 -21.8647 2.00000
22 -21.8398 2.00000
23 -21.7767 2.00000
24 -21.7167 2.00000
25 -21.4842 2.00000
26 -20.2587 2.00000
27 -19.9329 2.00000
28 -19.8631 2.00000
29 -19.8598 2.00000
30 -19.7486 2.00000
31 -19.7097 2.00000
32 -19.7091 2.00000
33 -19.6762 2.00000
34 -19.6351 2.00000
35 -19.3574 2.00000
36 -18.1468 2.00000
37 -18.0801 2.00000
38 -17.9508 2.00000
39 -17.9165 2.00000
40 -17.7273 2.00000
41 -17.2646 2.00000
42 -17.1131 2.00000
43 -17.0948 2.00000
44 -16.9570 2.00000
45 -16.8816 2.00000
46 -16.8229 2.00000
47 -16.7479 2.00000
48 -16.6681 2.00000
49 -16.5690 2.00000
50 -16.3879 2.00000
51 -16.0026 2.00000
52 -15.9334 2.00000
53 -15.8409 2.00000
54 -15.7320 2.00000
55 -15.5985 2.00000
56 -15.3407 2.00000
57 -15.2584 2.00000
58 -15.2290 2.00000
59 -15.0537 2.00000
60 -14.9834 2.00000
61 -14.9671 2.00000
62 -14.7631 2.00000
63 -14.7321 2.00000
64 -14.7032 2.00000
65 -14.4021 2.00000
66 -14.3200 2.00000
67 -14.2704 2.00000
68 -14.1977 2.00000
69 -14.1763 2.00000
70 -14.1535 2.00000
71 -14.0629 2.00000
72 -14.0071 2.00000
73 -13.9639 2.00000
74 -13.9521 2.00000
75 -13.9049 2.00000
76 -13.8457 2.00000
77 -13.6929 2.00000
78 -13.6294 2.00000
79 -13.4708 2.00000
80 -13.3643 2.00000
81 -13.0206 2.00000
82 -12.8995 2.00000
83 -12.8681 2.00000
84 -12.7621 2.00000
85 -12.6398 2.00000
86 -12.5410 2.00000
87 -12.5294 2.00000
88 -12.4836 2.00000
89 -12.4257 2.00000
90 -12.2651 2.00000
91 -12.1528 2.00000
92 -11.9838 2.00000
93 -11.9440 2.00000
94 -11.7174 2.00000
95 -11.6834 2.00000
96 -11.5989 2.00000
97 -11.4429 2.00000
98 -11.4294 2.00000
99 -11.3018 2.00000
100 -11.1859 2.00000
101 -11.1463 2.00000
102 -11.0508 2.00000
103 -11.0216 2.00000
104 -10.9748 2.00000
105 -10.9518 2.00000
106 -10.8766 2.00000
107 -10.8142 2.00000
108 -10.6687 2.00000
109 -10.6272 2.00000
110 -10.5489 2.00000
111 -10.5272 2.00000
112 -10.5050 2.00000
113 -10.3976 2.00000
114 -10.3544 2.00000
115 -10.3137 2.00000
116 -10.2506 2.00000
117 -10.2467 2.00000
118 -10.1799 2.00000
119 -10.1626 2.00000
120 -10.0786 2.00000
121 -10.0359 2.00000
122 -9.9838 2.00000
123 -9.8985 2.00000
124 -9.7781 2.00000
125 -9.6898 2.00000
126 -9.5505 2.00000
127 -9.4500 2.00000
128 -9.3960 2.00000
129 -9.3073 2.00000
130 -9.1962 2.00000
131 -9.1536 2.00000
132 -9.0960 2.00000
133 -9.0766 2.00000
134 -9.0212 2.00000
135 -8.9281 2.00000
136 -8.8396 2.00000
137 -8.7945 2.00000
138 -8.7798 2.00000
139 -8.7639 2.00000
140 -8.6847 2.00000
141 -8.6723 2.00000
142 -8.4440 2.00000
143 -8.3813 2.00000
144 -8.3272 2.00000
145 -8.2620 2.00000
146 -8.1223 2.00000
147 -8.0845 2.00000
148 -8.0561 2.00000
149 -7.9938 2.00000
150 -7.8831 2.00000
151 -7.8415 2.00000
152 -7.8237 2.00000
153 -7.7734 2.00000
154 -7.7614 2.00000
155 -7.6896 2.00000
156 -7.6472 2.00000
157 -7.6025 2.00000
158 -7.5517 2.00000
159 -7.5092 2.00000
160 -7.4035 2.00000
161 -7.3676 2.00000
162 -7.3204 2.00000
163 -7.2792 2.00000
164 -7.1927 2.00000
165 -7.1731 2.00000
166 -7.1367 2.00000
167 -7.1167 2.00000
168 -7.1008 2.00000
169 -7.0940 2.00000
170 -7.0805 2.00000
171 -7.0303 2.00000
172 -7.0085 2.00000
173 -6.9963 2.00000
174 -6.9794 2.00000
175 -6.9412 2.00000
176 -6.9128 2.00000
177 -6.8883 2.00000
178 -6.8649 2.00000
179 -6.8308 2.00000
180 -6.7991 2.00000
181 -6.7893 2.00000
182 -6.7715 2.00000
183 -6.7236 2.00000
184 -6.7173 2.00000
185 -6.6666 2.00000
186 -6.6640 2.00000
187 -6.6373 2.00000
188 -6.6160 2.00000
189 -6.5665 2.00000
190 -6.5503 2.00000
191 -6.5008 2.00000
192 -6.4555 2.00000
193 -6.4365 2.00000
194 -6.4166 2.00000
195 -6.3745 2.00000
196 -6.3571 2.00000
197 -6.3537 2.00000
198 -6.3333 2.00000
199 -6.3135 2.00000
200 -6.2697 2.00000
201 -6.2480 2.00000
202 -6.2038 2.00000
203 -6.1709 2.00000
204 -6.1577 2.00000
205 -6.1230 2.00000
206 -6.1011 2.00000
207 -6.0838 2.00000
208 -6.0753 2.00000
209 -6.0279 2.00000
210 -6.0021 2.00000
211 -5.9823 2.00000
212 -5.9725 2.00000
213 -5.9271 2.00000
214 -5.9194 2.00000
215 -5.8922 2.00000
216 -5.8830 2.00000
217 -5.8684 2.00000
218 -5.8456 2.00000
219 -5.8261 2.00000
220 -5.8026 2.00000
221 -5.7754 2.00000
222 -5.7475 2.00000
223 -5.7298 2.00000
224 -5.6882 2.00000
225 -5.6676 2.00000
226 -5.6579 2.00000
227 -5.6148 2.00000
228 -5.5930 2.00000
229 -5.5528 2.00000
230 -5.5282 2.00000
231 -5.5079 2.00000
232 -5.4946 2.00000
233 -5.4934 2.00000
234 -5.4385 2.00000
235 -5.4276 2.00000
236 -5.3785 2.00000
237 -5.3548 2.00000
238 -5.3338 2.00000
239 -5.3020 2.00000
240 -5.2838 2.00000
241 -5.2603 2.00000
242 -5.2314 2.00000
243 -5.2180 2.00000
244 -5.1843 2.00000
245 -5.1651 2.00000
246 -5.1540 2.00000
247 -5.0955 2.00000
248 -5.0797 2.00000
249 -5.0686 2.00000
250 -5.0548 2.00000
251 -5.0335 2.00000
252 -4.9869 2.00000
253 -4.9563 2.00000
254 -4.9406 2.00000
255 -4.9128 2.00000
256 -4.8940 2.00000
257 -4.8291 2.00000
258 -4.8180 2.00000
259 -4.7936 2.00000
260 -4.7594 2.00000
261 -4.7450 2.00000
262 -4.7108 2.00000
263 -4.6689 2.00000
264 -4.6170 2.00000
265 -4.6058 2.00000
266 -4.5382 2.00000
267 -4.4658 2.00000
268 -4.3728 2.00000
269 -4.3216 2.00000
270 -4.2911 2.00000
271 -4.2684 2.00000
272 -4.1233 2.00000
273 -4.1187 2.00000
274 -4.0868 2.00000
275 -4.0589 2.00000
276 -3.9698 2.00000
277 -3.9666 2.00000
278 -3.8457 2.00000
279 -3.7902 2.00000
280 -3.6846 2.00000
281 -3.5812 2.00000
282 -3.5399 2.00000
283 -3.4288 2.00000
284 -3.4204 2.00000
285 -3.3982 2.00000
286 -3.3855 2.00000
287 -3.2508 2.00000
288 -3.1128 2.00000
289 -3.0397 2.00000
290 -2.9639 2.00000
291 -2.9123 2.00000
292 -2.8824 2.00000
293 -2.8490 2.00000
294 -2.8465 2.00000
295 -2.8267 2.00000
296 -2.7905 2.00000
297 -2.7600 2.00000
298 -2.7290 2.00000
299 -2.7188 2.00000
300 -2.6580 2.00000
301 -2.6117 2.00000
302 -2.6040 2.00000
303 -2.5778 2.00000
304 -2.5379 2.00000
305 -2.4916 2.00000
306 -2.4705 2.00000
307 -2.4517 2.00000
308 -2.3694 2.00000
309 -2.3547 2.00000
310 -2.3485 2.00000
311 -2.3317 2.00000
312 -2.2977 2.00000
313 -2.2787 2.00000
314 -2.2671 2.00000
315 -2.2113 2.00000
316 -2.1959 2.00000
317 -2.1646 2.00000
318 -2.0538 2.00000
319 -1.9672 2.00000
320 -1.9171 2.00000
321 -1.8739 2.00000
322 -1.8394 2.00000
323 -1.8280 2.00000
324 -1.7941 2.00000
325 -1.7832 2.00000
326 -1.7692 2.00000
327 -1.7528 2.00000
328 -1.7206 2.00000
329 -1.6634 2.00000
330 -1.6228 2.00000
331 -1.6165 2.00000
332 -1.5386 2.00000
333 -1.5278 2.00000
334 -1.4829 2.00000
335 -1.4770 2.00000
336 -1.4456 2.00000
337 -1.4299 2.00000
338 -1.3914 2.00000
339 -1.3720 2.00000
340 -1.2979 2.00000
341 -1.1857 2.00000
342 -0.8755 2.00232
343 -0.7016 2.04339
344 -0.6290 2.07040
345 -0.5333 1.97388
346 -0.5129 1.91001
347 0.5089 -0.00000
348 0.6133 -0.00000
349 0.8111 -0.00000
350 0.8705 -0.00000
351 1.0463 -0.00000
352 1.1739 -0.00000
353 1.6266 -0.00000
354 1.6471 -0.00000
355 1.7957 -0.00000
356 1.8182 -0.00000
357 1.8684 -0.00000
358 1.9371 -0.00000
359 1.9530 -0.00000
360 2.1386 -0.00000
361 2.2023 -0.00000
362 2.7055 -0.00000
363 2.9413 -0.00000
364 3.0387 -0.00000
365 3.0497 -0.00000
366 3.1034 -0.00000
367 3.1927 -0.00000
368 3.2150 -0.00000
369 3.2493 -0.00000
370 3.3304 -0.00000
371 3.3451 -0.00000
372 3.3826 -0.00000
373 3.4094 -0.00000
374 3.5014 -0.00000
375 3.5725 -0.00000
376 3.5748 -0.00000
377 3.6159 -0.00000
378 3.6365 -0.00000
379 3.7153 -0.00000
380 3.8018 -0.00000
381 3.8393 -0.00000
382 4.0159 -0.00000
383 4.0982 -0.00000
384 4.2008 -0.00000
385 4.4270 -0.00000
386 4.5929 -0.00000
387 4.6261 -0.00000
388 4.6569 -0.00000
389 4.6807 -0.00000
390 4.6974 -0.00000
391 4.7508 -0.00000
392 4.7834 -0.00000
393 4.8261 -0.00000
394 4.8493 -0.00000
395 4.8966 -0.00000
396 4.9649 0.00000
397 4.9842 0.00000
398 5.0135 0.00000
399 5.0334 0.00000
400 5.0575 0.00000
401 5.0739 0.00000
402 5.1221 0.00000
403 5.1319 0.00000
404 5.1635 0.00000
405 5.2471 0.00000
406 5.2749 0.00000
407 5.4045 0.00000
408 5.4503 0.00000
409 5.4993 0.00000
410 5.5621 0.00000
411 5.6366 0.00000
412 5.7004 0.00000
413 5.7397 0.00000
414 5.8319 0.00000
415 5.9066 0.00000
416 5.9768 0.00000
417 6.0199 0.00000
418 6.1138 0.00000
419 6.1831 0.00000
420 6.2067 0.00000
421 6.2504 0.00000
422 6.3085 0.00000
423 6.3572 0.00000
424 6.3931 0.00000
425 6.4035 0.00000
426 6.4612 0.00000
427 6.5468 0.00000
428 6.5957 0.00000
429 6.6280 0.00000
430 6.7062 0.00000
431 6.7306 0.00000
432 6.7479 0.00000
433 6.7619 0.00000
434 6.8114 0.00000
435 6.8218 0.00000
436 6.8812 0.00000
437 6.9152 0.00000
438 6.9445 0.00000
439 6.9678 0.00000
440 7.0263 0.00000
441 7.0343 0.00000
442 7.0629 0.00000
443 7.1077 0.00000
444 7.1652 0.00000
445 7.1750 0.00000
446 7.2073 0.00000
447 7.2270 0.00000
448 7.2577 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.120 -4.355 -0.453 -0.031 -0.313 -0.106 -0.003 -0.070
-4.355 2.231 0.287 0.052 0.240 0.067 0.003 0.045
-0.453 0.287 1.888 -0.198 0.246 0.204 -0.039 0.035
-0.031 0.052 -0.198 1.397 0.209 -0.039 0.119 0.027
-0.313 0.240 0.246 0.209 1.525 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3806.09482 71.03640 -2988.40687 -202.86332 2291.11527 1129.35454
Hartree 6004.59593 9645.24324 6507.05131 -322.52230 1166.03239 213.74934
E(xc) -2772.62877 -2774.51745 -2772.24216 0.97999 5.90008 4.90675
Local -10833.42172-18443.63372-12210.94481 551.82612 -3383.84430 -1263.03436
n-local -1260.06152 -1258.82125 -1258.04964 -8.09269 0.01654 -5.21565
augment 137.05385 139.36198 140.80845 -0.36277 2.27752 0.23563
Kinetic 11610.99944 11705.23229 11662.56087 -17.49715 -83.65576 -75.62442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2585338 -15.7994334 -18.9237671 1.4678645 -2.1582587 4.3718214
in kB -12.6229898 -10.3557254 -12.4035672 0.9621106 -1.4146288 2.8655067
external PRESSURE = -11.7940942 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.135E+02 -.765E+02 0.527E+02 0.147E+02 0.788E+02 -.354E+01 -.115E+01 -.227E+01 0.212E-03 0.120E-02 -.392E-03
-.558E+02 0.707E+02 -.959E+02 0.563E+02 -.714E+02 0.964E+02 -.525E+00 0.656E+00 -.581E+00 0.749E-04 -.508E-03 -.206E-02
-.516E+02 -.250E+02 -.192E+02 0.522E+02 0.261E+02 0.190E+02 -.602E+00 -.106E+01 0.201E+00 -.244E-03 0.176E-02 -.339E-02
-.289E+02 -.288E+01 -.400E+01 0.325E+02 0.372E+01 0.665E+01 -.355E+01 -.842E+00 -.265E+01 0.566E-03 -.973E-03 -.126E-03
-.541E+02 -.756E+02 -.470E+01 0.543E+02 0.790E+02 0.302E+01 -.164E+00 -.339E+01 0.167E+01 0.676E-03 0.879E-03 -.307E-02
-.596E+02 -.742E+01 0.231E+01 0.591E+02 0.790E+01 -.345E+01 0.527E+00 -.478E+00 0.115E+01 0.195E-02 -.922E-03 -.116E-02
-.399E+02 0.109E+03 -.432E+02 0.394E+02 -.110E+03 0.430E+02 0.453E+00 0.108E+01 0.277E+00 0.284E-02 -.260E-03 -.151E-02
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.125E+03 0.247E+00 0.292E+01 -.119E+01 0.255E-02 -.121E-02 -.191E-02
-.962E+01 0.696E+02 0.274E+02 0.710E+01 -.704E+02 -.309E+02 0.250E+01 0.812E+00 0.348E+01 0.325E-02 -.749E-03 -.225E-02
-.446E+02 0.232E+02 0.222E+02 0.418E+02 -.251E+02 -.251E+02 0.288E+01 0.195E+01 0.287E+01 0.143E-02 -.101E-02 -.828E-03
-.327E+02 0.228E+02 0.853E+01 0.340E+02 -.203E+02 -.298E+01 -.130E+01 -.254E+01 -.554E+01 0.145E-02 -.274E-02 0.166E-02
-.975E+02 -.432E+02 0.117E+03 0.991E+02 0.439E+02 -.118E+03 -.152E+01 -.677E+00 0.127E+01 0.121E-02 -.133E-02 0.793E-03
-.614E+02 -.898E+02 0.924E+02 0.634E+02 0.913E+02 -.930E+02 -.195E+01 -.145E+01 0.593E+00 -.255E-03 -.255E-02 0.117E-02
0.359E+02 -.375E+01 0.101E+03 -.360E+02 0.495E+00 -.108E+03 0.113E+00 0.326E+01 0.674E+01 0.148E-02 -.198E-02 0.223E-02
0.147E+03 0.601E+02 -.530E+01 -.148E+03 -.607E+02 0.635E+01 0.135E+01 0.606E+00 -.106E+01 0.382E-02 -.415E-02 0.338E-03
0.129E+03 0.994E+02 0.456E+01 -.131E+03 -.100E+03 -.453E+01 0.147E+01 0.916E+00 -.162E-01 0.358E-02 -.324E-02 0.130E-02
-.137E+02 -.723E+02 0.717E+02 0.173E+02 0.788E+02 -.699E+02 -.363E+01 -.654E+01 -.172E+01 -.120E-02 -.438E-02 0.361E-03
-.104E+03 0.956E+01 0.630E+02 0.106E+03 -.112E+02 -.633E+02 -.196E+01 0.163E+01 0.276E+00 -.275E-03 -.317E-02 0.227E-03
-.140E+03 -.167E+02 0.231E+02 0.143E+03 0.163E+02 -.234E+02 -.223E+01 0.419E+00 0.323E+00 -.526E-03 -.151E-02 -.231E-02
-.263E+02 -.209E+01 0.363E+02 0.238E+02 -.326E+01 -.395E+02 0.252E+01 0.535E+01 0.317E+01 -.143E-02 -.378E-03 -.113E-02
0.624E+02 -.836E+02 0.126E+02 -.638E+02 0.844E+02 -.119E+02 0.144E+01 -.835E+00 -.725E+00 0.247E-03 -.194E-02 -.101E-02
0.914E+02 -.600E+02 0.642E+02 -.934E+02 0.601E+02 -.643E+02 0.198E+01 -.437E-01 0.554E-01 -.655E-03 -.231E-02 0.161E-02
-.341E+02 -.164E+02 -.255E+02 0.350E+02 0.200E+02 0.279E+02 -.932E+00 -.354E+01 -.232E+01 0.163E-02 0.928E-03 -.204E-02
-.429E+02 0.287E+02 -.464E+02 0.438E+02 -.287E+02 0.473E+02 -.965E+00 -.353E-01 -.916E+00 -.381E-03 0.846E-03 -.124E-02
0.345E+02 -.470E+02 -.107E+02 -.350E+02 0.481E+02 0.110E+02 0.472E+00 -.110E+01 -.332E+00 -.128E-02 -.146E-03 -.379E-04
-.296E+02 -.310E+02 -.224E+02 0.312E+02 0.340E+02 0.253E+02 -.156E+01 -.296E+01 -.295E+01 -.146E-03 0.101E-02 0.120E-03
0.106E+03 -.647E+02 -.265E+01 -.108E+03 0.665E+02 0.136E+01 0.231E+01 -.179E+01 0.128E+01 -.412E-02 0.111E-02 0.119E-02
0.983E+02 -.195E+02 -.290E+02 -.992E+02 0.195E+02 0.282E+02 0.900E+00 0.114E-01 0.769E+00 -.213E-02 -.192E-03 0.217E-02
0.291E+02 0.523E+02 -.660E+02 -.287E+02 -.535E+02 0.659E+02 -.391E+00 0.126E+01 0.124E+00 -.149E-02 0.692E-03 0.664E-03
-.470E+02 0.829E+02 -.777E+02 0.495E+02 -.850E+02 0.794E+02 -.247E+01 0.215E+01 -.168E+01 0.101E-02 0.479E-04 0.738E-04
0.831E+02 0.256E+02 -.414E+02 -.851E+02 -.286E+02 0.389E+02 0.204E+01 0.299E+01 0.248E+01 -.236E-02 -.820E-03 0.821E-03
0.648E+02 0.180E+02 -.503E+02 -.660E+02 -.217E+02 0.486E+02 0.126E+01 0.374E+01 0.174E+01 -.294E-02 -.728E-03 0.281E-02
0.790E+02 -.557E+02 -.594E+02 -.748E+02 0.612E+02 0.603E+02 -.417E+01 -.550E+01 -.884E+00 -.248E-02 0.743E-03 0.135E-02
0.273E+02 0.599E+02 -.143E+03 -.269E+02 -.612E+02 0.145E+03 -.403E+00 0.132E+01 -.251E+01 -.554E-03 -.977E-04 0.146E-02
-.395E+02 0.551E+02 -.126E+03 0.406E+02 -.556E+02 0.127E+03 -.108E+01 0.465E+00 -.148E+01 0.169E-03 -.676E-03 0.644E-03
0.710E+02 0.124E+02 -.358E+01 -.764E+02 -.171E+02 0.332E+01 0.540E+01 0.470E+01 0.259E+00 -.211E-03 -.331E-03 0.133E-02
0.116E+03 -.860E+02 0.767E+02 -.117E+03 0.886E+02 -.789E+02 0.609E+00 -.260E+01 0.216E+01 -.489E-02 0.153E-02 0.483E-03
0.134E+03 -.802E+02 0.652E+02 -.135E+03 0.811E+02 -.673E+02 0.106E+01 -.966E+00 0.206E+01 -.457E-02 0.281E-02 0.255E-02
-.419E+02 -.757E+01 -.548E+02 0.436E+02 0.979E+01 0.612E+02 -.169E+01 -.223E+01 -.639E+01 -.123E-03 0.131E-02 -.154E-02
-.162E+03 0.355E+01 0.279E+01 0.165E+03 -.419E+01 -.394E+01 -.202E+01 0.637E+00 0.115E+01 0.327E-02 0.227E-02 -.164E-02
-.189E+03 -.175E+02 -.240E+02 0.191E+03 0.171E+02 0.241E+02 -.218E+01 0.382E+00 -.124E+00 0.239E-02 0.193E-02 -.185E-02
-.769E+02 -.291E+02 0.200E+02 0.762E+02 0.281E+02 -.265E+02 0.696E+00 0.101E+01 0.650E+01 0.252E-04 0.156E-02 0.293E-04
0.800E+02 -.502E+02 -.392E+02 -.814E+02 0.507E+02 0.399E+02 0.141E+01 -.500E+00 -.643E+00 -.156E-02 0.836E-03 0.112E-03
0.129E+03 -.912E+01 -.144E+02 -.131E+03 0.936E+01 0.141E+02 0.213E+01 -.242E+00 0.314E+00 -.139E-02 0.666E-03 0.351E-03
-.291E+02 -.882E+01 -.349E+02 0.288E+02 0.108E+02 0.388E+02 0.270E+00 -.201E+01 -.388E+01 0.767E-03 -.125E-02 -.178E-04
0.491E+02 0.288E+02 0.866E+01 -.499E+02 -.291E+02 -.767E+01 0.846E+00 0.286E+00 -.987E+00 0.130E-02 -.183E-02 0.112E-02
-.509E+02 -.620E+02 0.587E+02 0.515E+02 0.630E+02 -.582E+02 -.606E+00 -.993E+00 -.469E+00 0.148E-02 -.327E-03 -.248E-03
-.395E+02 -.486E+02 0.127E+02 0.388E+02 0.493E+02 -.859E+01 0.767E+00 -.710E+00 -.409E+01 0.616E-03 0.107E-02 0.223E-03
-.102E+03 -.790E+02 0.989E+02 0.104E+03 0.808E+02 -.990E+02 -.245E+01 -.185E+01 0.138E+00 0.774E-04 0.566E-03 -.812E-03
-.199E+02 -.180E+02 0.916E+02 0.206E+02 0.179E+02 -.922E+02 -.793E+00 0.661E-01 0.619E+00 -.550E-03 0.683E-03 -.162E-03
0.114E+03 0.445E+02 0.794E+02 -.114E+03 -.452E+02 -.797E+02 0.897E+00 0.690E+00 0.320E+00 -.379E-05 0.735E-03 0.183E-03
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.852E+02 -.263E+02 0.257E+01 0.226E+01 -.274E+00 0.442E-03 -.234E-02 0.185E-04
0.738E+02 0.296E+02 0.623E+02 -.726E+02 -.308E+02 -.659E+02 -.122E+01 0.116E+01 0.359E+01 -.267E-03 -.114E-02 -.125E-02
-.184E+02 -.440E+02 0.122E+02 0.174E+02 0.475E+02 -.167E+02 0.989E+00 -.340E+01 0.451E+01 0.174E-02 0.178E-02 0.414E-03
0.376E+02 -.156E+02 -.691E+02 -.393E+02 0.173E+02 0.748E+02 0.171E+01 -.176E+01 -.571E+01 0.156E-02 0.216E-02 -.112E-03
0.160E+03 0.220E+02 0.445E+01 -.163E+03 -.228E+02 -.598E+01 0.244E+01 0.745E+00 0.152E+01 -.743E-03 0.166E-02 0.374E-03
0.156E+03 0.155E+02 -.283E+02 -.158E+03 -.161E+02 0.280E+02 0.153E+01 0.621E+00 0.248E+00 -.380E-03 0.695E-03 0.149E-02
-.153E+02 -.383E+02 -.259E+02 0.170E+02 0.365E+02 0.186E+02 -.174E+01 0.181E+01 0.727E+01 -.620E-03 0.578E-03 0.245E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.712E+00 -.882E+00 0.282E-02 0.195E-02 0.363E-03
-.144E+03 -.389E+02 -.993E+02 0.146E+03 0.386E+02 0.997E+02 -.227E+01 0.268E+00 -.360E+00 0.243E-02 0.328E-02 -.250E-03
0.239E+01 -.262E+02 -.154E+02 -.838E+01 0.297E+02 0.178E+02 0.600E+01 -.347E+01 -.244E+01 0.559E-03 -.117E-02 -.866E-03
0.373E+02 -.377E+02 0.104E+03 -.377E+02 0.382E+02 -.107E+03 0.476E+00 -.539E+00 0.261E+01 0.156E-02 -.543E-03 -.207E-03
0.970E+02 -.629E+02 0.127E+03 -.979E+02 0.638E+02 -.128E+03 0.882E+00 -.923E+00 0.109E+01 0.309E-03 -.259E-05 0.551E-03
0.308E+02 0.402E+02 0.479E+02 -.272E+02 -.441E+02 -.509E+02 -.363E+01 0.389E+01 0.305E+01 0.835E-03 -.307E-03 0.308E-03
-.171E+02 0.499E+02 -.114E+03 0.171E+02 -.497E+02 0.115E+03 0.354E-01 -.202E+00 -.929E+00 0.209E-03 -.149E-02 0.469E-03
-.760E+02 0.533E+02 -.943E+02 0.770E+02 -.540E+02 0.954E+02 -.991E+00 0.786E+00 -.113E+01 -.885E-03 -.137E-02 0.271E-02
0.553E+02 -.153E+01 0.406E+02 -.569E+02 0.421E+01 -.378E+02 0.166E+01 -.270E+01 -.282E+01 0.683E-03 -.268E-03 0.950E-03
0.825E+02 0.510E+02 0.435E+02 -.836E+02 -.516E+02 -.431E+02 0.111E+01 0.562E+00 -.411E+00 0.212E-02 0.153E-02 0.241E-02
-.302E+02 -.226E+02 0.200E+02 0.303E+02 0.235E+02 -.193E+02 -.159E+00 -.959E+00 -.680E+00 -.619E-03 -.452E-03 0.158E-02
0.390E+02 -.960E+01 0.210E+02 -.414E+02 0.114E+02 -.179E+02 0.244E+01 -.176E+01 -.308E+01 -.157E-03 0.169E-03 -.105E-03
-.117E+03 -.443E+02 -.418E+01 0.119E+03 0.464E+02 0.411E+01 -.267E+01 -.211E+01 0.789E-01 0.158E-03 0.578E-03 0.101E-02
-.792E+02 0.188E+02 -.183E+02 0.803E+02 -.185E+02 0.180E+02 -.108E+01 -.260E+00 0.357E+00 0.608E-03 0.130E-02 0.799E-03
0.582E+02 0.919E+02 0.498E+00 -.587E+02 -.926E+02 -.123E+01 0.567E+00 0.761E+00 0.739E+00 0.823E-03 0.695E-03 0.115E-02
0.139E+03 0.961E+02 0.388E+02 -.142E+03 -.979E+02 -.390E+02 0.241E+01 0.176E+01 0.191E+00 0.168E-02 0.153E-03 0.181E-02
-.695E+01 0.751E+02 0.288E+01 0.941E+01 -.773E+02 -.557E+01 -.246E+01 0.225E+01 0.269E+01 0.984E-03 0.191E-02 0.561E-03
-.523E+02 0.448E+02 -.425E+02 0.535E+02 -.477E+02 0.395E+02 -.119E+01 0.289E+01 0.293E+01 -.402E-03 -.722E-04 0.873E-03
-.183E+02 0.107E+01 -.745E+02 0.153E+02 0.426E+01 0.766E+02 0.299E+01 -.533E+01 -.211E+01 0.112E-02 0.164E-02 0.137E-02
0.774E+02 0.652E+02 0.537E+02 -.792E+02 -.668E+02 -.552E+02 0.177E+01 0.164E+01 0.149E+01 0.180E-02 0.115E-02 0.264E-02
0.720E+02 0.622E+02 0.146E+02 -.741E+02 -.630E+02 -.149E+02 0.208E+01 0.828E+00 0.336E+00 0.213E-02 -.447E-03 0.513E-03
-.746E+02 0.335E+02 -.643E+02 0.779E+02 -.401E+02 0.630E+02 -.327E+01 0.658E+01 0.137E+01 0.222E-02 0.161E-02 0.281E-03
-.144E+03 -.655E+02 -.144E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.118E+01 -.878E+00 0.127E-02 0.180E-02 0.452E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.256E+01 -.100E+00 -.148E+01 0.251E-03 0.474E-03 0.495E-03
-.468E+02 -.546E+02 0.329E+02 0.438E+02 0.544E+02 -.368E+02 0.299E+01 0.147E+00 0.390E+01 -.155E-02 0.221E-02 0.152E-02
0.369E+00 -.715E+02 -.467E+02 0.294E+00 0.728E+02 0.488E+02 -.658E+00 -.123E+01 -.204E+01 -.101E-02 0.123E-03 -.177E-03
0.118E+03 0.764E+00 0.123E+02 -.120E+03 -.184E+01 -.115E+02 0.203E+01 0.107E+01 -.781E+00 -.193E-04 0.156E-02 0.125E-02
-.215E+02 0.833E+01 0.831E+02 0.252E+02 -.118E+02 -.794E+02 -.368E+01 0.349E+01 -.363E+01 -.359E-03 0.261E-02 0.206E-02
-.834E+02 -.708E+02 0.156E+03 0.850E+02 0.714E+02 -.158E+03 -.161E+01 -.600E+00 0.141E+01 -.161E-02 0.493E-02 0.184E-02
-.134E+03 -.561E+02 0.685E+02 0.137E+03 0.559E+02 -.687E+02 -.319E+01 0.166E+00 0.135E+00 0.302E-03 0.393E-02 0.388E-02
0.410E+02 -.240E+02 0.555E+02 -.415E+02 0.284E+02 -.579E+02 0.557E+00 -.440E+01 0.250E+01 -.924E-03 0.599E-04 0.575E-03
0.945E+01 -.264E+02 -.194E+02 -.101E+02 0.279E+02 0.194E+02 0.699E+00 -.152E+01 0.516E-01 -.722E-03 0.891E-03 0.213E-03
-.758E+02 0.741E+01 0.111E+03 0.759E+02 -.653E+01 -.112E+03 -.686E-01 -.879E+00 0.138E+01 -.628E-03 0.251E-02 0.117E-02
-.153E+02 -.258E+02 0.963E+02 0.130E+02 0.298E+02 -.979E+02 0.230E+01 -.402E+01 0.157E+01 0.123E-02 0.125E-02 0.103E-02
-.131E+03 0.541E+02 0.166E+03 0.132E+03 -.547E+02 -.169E+03 -.875E+00 0.597E+00 0.298E+01 -.921E-03 0.232E-02 0.194E-02
-.105E+03 0.535E+02 0.798E+02 0.106E+03 -.542E+02 -.805E+02 -.516E+00 0.725E+00 0.707E+00 0.319E-03 -.349E-03 -.808E-03
-.453E+02 -.287E+01 -.804E+02 0.455E+02 0.255E+01 0.812E+02 -.217E+00 0.303E+00 -.827E+00 -.281E-03 -.836E-03 0.612E-04
0.233E+02 -.375E+02 -.136E+03 -.249E+02 0.383E+02 0.138E+03 0.160E+01 -.882E+00 -.269E+01 -.230E-03 -.797E-03 -.129E-02
-.179E+02 0.209E+02 -.455E+02 0.201E+02 -.245E+02 0.467E+02 -.227E+01 0.360E+01 -.113E+01 -.122E-02 -.149E-03 -.366E-03
-.281E+02 0.707E+02 0.372E+02 0.307E+02 -.738E+02 -.348E+02 -.254E+01 0.304E+01 -.234E+01 -.214E-02 0.549E-03 -.499E-03
0.406E+02 -.333E+02 0.623E+02 -.438E+02 0.382E+02 -.647E+02 0.316E+01 -.490E+01 0.234E+01 0.466E-03 -.151E-02 -.191E-02
0.657E+02 0.831E+02 0.157E+03 -.663E+02 -.848E+02 -.158E+03 0.605E+00 0.165E+01 0.112E+01 0.700E-03 -.144E-03 -.993E-03
0.834E+02 0.477E+02 0.161E+03 -.844E+02 -.485E+02 -.162E+03 0.995E+00 0.848E+00 0.174E+01 0.760E-03 0.500E-03 0.118E-02
0.183E+02 0.141E+02 0.299E+02 -.140E+02 -.197E+02 -.286E+02 -.431E+01 0.550E+01 -.134E+01 -.179E-02 -.116E-03 -.399E-04
-.888E+01 -.110E+03 -.661E+02 0.919E+01 0.112E+03 0.674E+02 -.306E+00 -.191E+01 -.127E+01 -.355E-02 -.122E-02 -.233E-02
-.449E+02 -.959E+02 -.713E+02 0.458E+02 0.966E+02 0.727E+02 -.907E+00 -.699E+00 -.135E+01 -.132E-02 -.181E-02 -.203E-02
0.634E+02 -.420E+01 0.322E+02 -.675E+02 0.611E+01 -.387E+02 0.407E+01 -.190E+01 0.649E+01 0.319E-03 -.268E-02 0.162E-02
0.112E+03 -.487E+02 -.873E+02 -.114E+03 0.497E+02 0.893E+02 0.187E+01 -.997E+00 -.190E+01 0.172E-02 -.428E-02 0.127E-02
0.108E+03 -.741E+02 -.425E+02 -.109E+03 0.748E+02 0.422E+02 0.958E+00 -.684E+00 0.326E+00 0.192E-02 -.203E-02 -.543E-03
0.452E+02 -.429E+02 0.295E+02 -.465E+02 0.438E+02 -.313E+02 0.131E+01 -.847E+00 0.180E+01 0.316E-02 -.270E-03 0.149E-02
-.270E+02 0.451E+02 0.580E+02 0.266E+02 -.449E+02 -.591E+02 0.317E+00 -.212E+00 0.111E+01 0.446E-03 0.130E-02 0.259E-02
-.610E+02 0.711E+02 0.534E+02 0.620E+02 -.715E+02 -.546E+02 -.107E+01 0.459E+00 0.124E+01 -.223E-03 -.552E-03 0.218E-02
0.108E+03 0.552E+01 0.642E+02 -.113E+03 -.536E+01 -.657E+02 0.497E+01 -.174E+00 0.149E+01 -.198E-02 0.546E-02 -.365E-02
-.130E+03 0.352E+02 -.853E+01 0.138E+03 -.363E+02 0.751E+01 -.825E+01 0.115E+01 0.104E+01 0.256E-02 -.275E-02 -.225E-02
-.410E+02 0.390E+02 0.497E+02 0.427E+02 -.407E+02 -.527E+02 -.176E+01 0.164E+01 0.301E+01 -.641E-05 0.141E-02 -.250E-02
0.826E+02 -.723E+02 -.121E+03 -.836E+02 0.748E+02 0.125E+03 0.108E+01 -.249E+01 -.469E+01 -.362E-02 -.755E-03 0.162E-02
-.969E+02 -.141E+02 0.731E+02 0.100E+03 0.130E+02 -.754E+02 -.356E+01 0.108E+01 0.234E+01 0.197E-03 0.572E-03 0.640E-03
0.697E+02 0.257E+01 -.750E+02 -.680E+02 -.407E+01 0.770E+02 -.169E+01 0.149E+01 -.204E+01 0.257E-02 0.295E-02 -.142E-02
0.307E+02 0.624E+02 0.117E+03 -.324E+02 -.642E+02 -.120E+03 0.171E+01 0.174E+01 0.352E+01 0.125E-02 0.184E-02 0.141E-02
-.550E+00 0.219E+02 -.135E+03 0.989E+00 -.225E+02 0.141E+03 -.436E+00 0.513E+00 -.542E+01 0.287E-02 0.957E-03 -.201E-03
0.113E+02 0.896E+02 0.835E+02 -.144E+02 -.966E+02 -.859E+02 0.305E+01 0.693E+01 0.239E+01 -.108E-02 0.319E-02 0.274E-02
0.656E+02 -.277E+02 0.683E+02 -.667E+02 0.283E+02 -.701E+02 0.107E+01 -.594E+00 0.174E+01 -.124E-02 0.118E-02 -.624E-02
0.134E+03 0.884E+01 0.205E+02 -.158E+03 -.239E+02 0.947E+01 0.247E+02 0.151E+02 -.300E+02 -.604E-02 -.953E-02 0.330E-02
0.626E+02 0.173E+03 -.167E+03 -.820E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.613E-02 0.367E-02 -.201E-02
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.102E-02 0.550E-02 -.766E-02
-.265E+02 0.284E+03 -.140E+03 0.355E+02 -.328E+03 0.175E+03 -.896E+01 0.433E+02 -.346E+02 0.124E-01 -.101E-01 -.991E-02
-.170E+03 -.276E+03 0.224E+02 0.184E+03 0.329E+03 -.299E+02 -.140E+02 -.533E+02 0.754E+01 0.103E-02 0.554E-04 -.309E-02
-.641E+02 -.229E+02 0.104E+03 0.842E+02 0.352E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 0.625E-03 0.359E-02 -.397E-02
-.102E+03 0.248E+03 -.120E+03 0.130E+03 -.295E+03 0.136E+03 -.274E+02 0.473E+02 -.163E+02 0.991E-02 0.307E-02 -.119E-01
0.157E+03 -.629E+02 0.177E+03 -.196E+03 0.796E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 -.332E-02 0.282E-02 0.883E-03
-.117E+03 0.814E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 -.443E-02 -.506E-02 0.512E-02
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.910E+02 0.328E+02 -.441E+02 0.921E+01 -.122E-01 -.111E-02 0.112E-01
-.156E+03 -.260E+02 -.142E+03 0.187E+03 0.183E+02 0.170E+03 -.311E+02 0.776E+01 -.278E+02 0.331E-02 -.492E-02 0.724E-02
-.241E+02 0.216E+03 0.101E+02 -.250E+01 -.262E+03 -.199E+02 0.266E+02 0.461E+02 0.984E+01 0.374E-02 -.541E-03 -.307E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.268E-02 0.387E-02 -.129E-02
0.345E+03 0.132E+03 0.805E+01 -.395E+03 -.151E+03 0.159E+01 0.502E+02 0.198E+02 -.964E+01 -.157E-03 -.745E-02 0.552E-02
-.252E+03 -.100E+03 -.263E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.405E+01 -.409E+02 -.947E-02 0.607E-02 0.942E-02
-.213E+03 -.562E+02 -.194E+03 0.234E+03 0.823E+02 0.219E+03 -.211E+02 -.261E+02 -.250E+02 0.511E-02 0.248E-02 -.284E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 0.466E-02 0.275E-02 0.612E-02
-.112E+03 -.665E+02 0.196E+03 0.156E+03 0.919E+02 -.215E+03 -.440E+02 -.254E+02 0.199E+02 -.548E-02 0.218E-02 -.221E-02
0.218E+03 0.159E+03 0.154E+02 -.269E+03 -.178E+03 -.610E+01 0.506E+02 0.187E+02 -.931E+01 -.791E-03 0.614E-02 0.290E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.382E+02 -.156E+02 0.111E-02 -.573E-02 0.645E-02
0.113E+03 -.983E+02 -.965E+02 -.121E+03 0.126E+03 0.130E+03 0.834E+01 -.277E+02 -.331E+02 -.265E-02 -.108E-01 0.355E-03
0.218E+03 0.525E+02 -.136E+03 -.243E+03 -.629E+02 0.181E+03 0.253E+02 0.104E+02 -.455E+02 -.834E-02 -.214E-02 0.362E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 0.537E-02 0.746E-02 0.617E-02
0.880E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.411E+02 -.516E-03 -.378E-02 -.930E-02
-.104E+02 0.829E+02 0.275E+03 0.173E+02 -.825E+02 -.331E+03 -.686E+01 -.456E+00 0.559E+02 -.667E-02 -.153E-02 -.424E-02
-.104E+02 -.422E+02 0.216E+01 0.106E+02 0.478E+02 -.443E+01 -.211E+00 -.555E+01 0.227E+01 0.267E-03 -.271E-03 -.549E-03
-.429E+01 0.563E+02 -.474E+02 0.378E+01 -.617E+02 0.499E+02 0.516E+00 0.535E+01 -.244E+01 0.248E-03 -.653E-04 -.770E-03
-.424E+02 -.140E+02 0.545E+02 0.458E+02 0.155E+02 -.591E+02 -.339E+01 -.145E+01 0.457E+01 0.160E-03 -.938E-04 0.145E-03
-.243E+02 -.425E+02 0.187E+02 0.281E+02 0.468E+02 -.182E+02 -.385E+01 -.439E+01 -.434E+00 -.105E-03 -.121E-03 0.284E-03
0.608E+02 0.205E+02 -.200E+02 -.644E+02 -.216E+02 0.243E+02 0.361E+01 0.113E+01 -.437E+01 0.315E-03 -.129E-02 -.191E-03
0.564E+02 0.469E+02 -.272E+01 -.603E+02 -.512E+02 0.218E+01 0.393E+01 0.427E+01 0.544E+00 0.763E-03 -.476E-03 -.237E-03
-.347E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.212E+02 -.362E+01 0.431E+01 0.181E+01 -.597E-03 -.727E-03 0.421E-04
-.640E+02 -.492E+01 -.138E+01 0.698E+02 0.511E+01 0.195E+01 -.585E+01 -.190E+00 -.570E+00 -.940E-04 -.370E-03 -.726E-03
0.289E+02 -.351E+02 -.115E+02 -.322E+02 0.393E+02 0.138E+02 0.336E+01 -.421E+01 -.228E+01 -.455E-03 -.942E-04 -.131E-03
0.441E+02 0.108E+01 0.174E+02 -.499E+02 -.191E+01 -.174E+02 0.579E+01 0.825E+00 0.184E-01 -.634E-04 -.773E-03 0.334E-03
0.398E+02 -.227E+02 0.229E+01 -.439E+02 0.261E+02 -.483E+01 0.415E+01 -.335E+01 0.254E+01 -.270E-03 -.101E-03 0.614E-03
-.236E+02 0.309E+02 -.250E+02 0.278E+02 -.342E+02 0.275E+02 -.426E+01 0.329E+01 -.252E+01 -.235E-03 0.417E-03 -.372E-03
-.231E+01 0.381E+02 -.615E+02 0.243E+01 -.426E+02 0.655E+02 -.116E+00 0.451E+01 -.395E+01 0.183E-03 0.307E-03 0.419E-03
-.430E+02 0.233E+02 -.558E+02 0.471E+02 -.236E+02 0.600E+02 -.406E+01 0.251E+00 -.417E+01 0.232E-03 -.813E-04 -.224E-04
0.323E+02 -.249E+02 0.331E+02 -.325E+02 0.296E+02 -.368E+02 0.272E+00 -.469E+01 0.371E+01 -.994E-03 0.130E-03 0.132E-04
0.403E+02 -.270E+02 0.349E+02 -.446E+02 0.276E+02 -.388E+02 0.435E+01 -.577E+00 0.394E+01 -.956E-03 0.414E-03 0.773E-03
-.561E+02 0.215E+01 0.158E+02 0.605E+02 -.353E+01 -.194E+02 -.434E+01 0.138E+01 0.369E+01 0.613E-03 0.329E-03 -.525E-03
-.710E+02 -.911E+01 -.117E+02 0.766E+02 0.931E+01 0.133E+02 -.560E+01 -.206E+00 -.166E+01 0.522E-03 0.225E-03 -.494E-03
0.452E+02 -.286E+02 -.232E+02 -.495E+02 0.302E+02 0.268E+02 0.431E+01 -.158E+01 -.356E+01 -.528E-03 0.358E-04 -.628E-04
0.751E+02 -.191E+01 0.975E+01 -.807E+02 0.154E+01 -.114E+02 0.560E+01 0.374E+00 0.167E+01 -.617E-03 -.877E-04 0.526E-04
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.305E+02 -.469E+01 -.361E+01 0.265E+00 0.110E-03 0.966E-04 -.209E-03
0.484E+02 0.329E+02 -.624E+01 -.531E+02 -.365E+02 0.648E+01 0.468E+01 0.363E+01 -.245E+00 0.286E-03 -.416E-03 0.566E-04
0.654E+02 0.181E+02 0.124E+02 -.696E+02 -.203E+02 -.161E+02 0.417E+01 0.218E+01 0.374E+01 -.439E-03 0.171E-03 -.169E-03
0.653E+02 0.122E+02 -.875E+01 -.709E+02 -.124E+02 0.103E+02 0.557E+01 0.223E+00 -.155E+01 -.475E-03 0.969E-04 0.739E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.383E+01 0.549E-03 0.205E-03 -.220E-03
-.711E+02 -.817E+01 -.314E+02 0.768E+02 0.792E+01 0.301E+02 -.576E+01 0.253E+00 0.133E+01 0.567E-03 0.721E-03 -.160E-03
0.120E+02 -.687E+01 0.421E+02 -.113E+02 0.715E+01 -.480E+02 -.719E+00 -.279E+00 0.588E+01 0.659E-03 -.147E-03 0.256E-03
0.484E+02 -.340E+02 0.470E+02 -.522E+02 0.369E+02 -.503E+02 0.385E+01 -.283E+01 0.330E+01 0.203E-03 -.170E-03 -.361E-03
-.187E+01 0.146E+02 -.593E+02 0.143E+01 -.144E+02 0.649E+02 0.443E+00 -.225E+00 -.569E+01 0.860E-05 -.286E-03 0.483E-04
-.375E+02 0.287E+02 -.381E+02 0.415E+02 -.314E+02 0.413E+02 -.399E+01 0.267E+01 -.318E+01 -.487E-03 -.115E-03 0.482E-03
-.403E+02 -.251E+02 -.962E+01 0.450E+02 0.286E+02 0.972E+01 -.473E+01 -.360E+01 -.101E+00 -.361E-03 -.146E-03 0.121E-03
0.556E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.337E+01 0.105E+00 0.234E-03 0.241E-03 0.521E-03
0.414E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.324E+01 0.444E+01 0.244E+01 0.151E-03 -.229E-03 0.341E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.295E+02 -.120E+02 0.589E+01 0.275E-01 0.819E+00 0.274E-03 0.106E-03 0.977E-04
-.457E+02 -.329E+02 -.479E+02 0.486E+02 0.372E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 -.335E-03 0.121E-03 -.114E-03
-.680E+02 -.667E+01 -.524E+02 0.738E+02 0.598E+01 0.540E+02 -.577E+01 0.691E+00 -.154E+01 -.278E-03 0.753E-03 0.386E-03
0.603E+01 -.262E+02 -.578E+02 -.772E+01 0.278E+02 0.630E+02 0.169E+01 -.164E+01 -.519E+01 -.297E-04 -.725E-04 -.552E-03
0.732E+02 0.113E+02 -.318E+00 -.789E+02 -.121E+02 0.147E+01 0.573E+01 0.802E+00 -.115E+01 -.303E-03 0.591E-03 -.369E-03
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 0.644E-04 0.899E-03 0.233E-03
-.410E+02 -.187E+02 0.140E+02 0.467E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.990E+00 0.314E-03 0.615E-03 0.654E-03
-.404E+02 0.217E+02 0.636E+02 0.427E+02 -.231E+02 -.689E+02 -.231E+01 0.136E+01 0.526E+01 0.145E-03 0.233E-03 -.213E-03
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.241E+01 -.138E+01 -.522E+01 -.393E-03 0.102E-04 0.386E-05
0.229E+02 0.499E+02 0.552E+02 -.230E+02 -.549E+02 -.582E+02 0.640E-01 0.503E+01 0.301E+01 0.325E-03 -.122E-03 0.469E-05
0.382E+02 0.217E+02 0.614E+02 -.418E+02 -.223E+02 -.660E+02 0.355E+01 0.622E+00 0.463E+01 0.242E-03 -.189E-03 -.289E-04
-.125E+00 -.462E+02 -.373E+02 0.248E-01 0.512E+02 0.402E+02 0.102E+00 -.506E+01 -.296E+01 -.649E-03 -.185E-03 -.341E-03
-.277E+02 -.338E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.336E+01 -.474E+00 -.477E+01 -.915E-04 -.566E-03 -.240E-03
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.138E+01 -.534E+01 0.518E-03 -.106E-02 -.120E-03
0.438E+02 -.295E+02 -.179E+02 -.487E+02 0.327E+02 0.183E+02 0.483E+01 -.311E+01 -.424E+00 0.182E-03 -.209E-03 -.223E-04
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.277E+02 -.298E+02 -.220E+01 0.153E+01 0.508E+01 0.376E-03 0.486E-04 0.179E-03
-.398E+02 0.358E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.476E+00 -.501E-03 -.428E-04 0.699E-03
0.558E+02 0.248E+01 0.320E+02 -.614E+02 -.434E+01 -.363E+02 0.556E+01 0.185E+01 0.433E+01 -.169E-03 0.588E-03 -.290E-03
0.932E+01 -.178E+02 0.173E+02 -.122E+02 0.196E+02 -.222E+02 0.292E+01 -.180E+01 0.486E+01 0.660E-03 -.467E-04 0.741E-04
-----------------------------------------------------------------------------------------------
0.853E+01 0.484E+01 0.607E+02 -.780E-12 -.519E-12 0.803E-12 -.856E+01 -.489E+01 -.607E+02 -.196E-02 0.677E-02 0.318E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60910 6.01639 11.89005 0.000677 -0.006216 0.005084
0.30131 6.71810 12.49196 -0.003150 -0.002283 0.002708
0.38601 7.99301 11.91438 -0.002814 -0.005734 -0.003686
12.77817 8.10574 10.88192 0.002743 -0.003831 0.005417
1.30719 8.93857 12.35046 -0.007472 0.001960 -0.007468
2.11972 8.52465 13.39883 0.000404 -0.005028 0.005713
2.04639 7.20829 0.49029 0.010458 -0.001068 0.013147
1.14169 6.25312 0.04260 -0.007661 -0.012545 0.000598
2.89494 7.18154 1.70967 -0.014562 0.007118 -0.012495
3.01273 9.32366 0.76852 0.000211 -0.005418 0.000211
3.65399 9.08132 3.13714 -0.000173 -0.004406 0.009808
4.59171 10.10239 3.27517 0.008440 0.003212 -0.012385
4.68023 10.81896 4.46993 0.017408 0.014306 -0.014843
3.82378 10.49413 5.51927 -0.009007 -0.001156 0.016743
2.89216 9.45538 5.39076 0.003492 0.000283 -0.018843
2.80749 8.74888 4.20433 0.007143 0.020881 0.011291
4.46982 12.29877 7.04095 0.003749 0.017914 0.008106
5.85784 12.40127 7.07822 0.010891 0.001069 -0.001570
6.43771 0.05619 7.62821 0.008201 0.000286 -0.002157
5.62726 1.06209 8.15657 -0.006275 -0.004320 0.003339
4.23483 0.96681 8.07730 0.006664 -0.018498 -0.006056
3.66278 13.31833 7.53351 -0.003177 0.011281 0.003176
7.18050 2.08532 9.85637 0.001644 0.007032 0.008230
7.30141 3.45611 10.42468 -0.012703 0.007547 -0.005156
6.34192 4.27005 9.81419 0.007181 -0.012265 0.002267
5.65438 3.47146 8.77668 0.008697 0.019618 0.012986
6.13743 5.60067 10.16678 -0.015570 0.012513 -0.012592
7.01137 6.08398 11.13232 0.014432 -0.006585 0.008130
7.99096 5.27765 11.71798 -0.004880 0.013228 -0.000389
8.16035 3.93310 11.40840 0.017249 -0.008243 0.017168
8.84412 6.13149 12.57206 0.009006 0.002841 -0.001535
7.20391 7.47642 11.61834 0.005135 0.017907 -0.002404
9.26394 8.59044 12.56913 0.003543 -0.003452 0.004522
10.26320 8.49776 0.07672 -0.008262 -0.006760 0.000355
11.25296 9.47090 0.11280 -0.008754 -0.011614 0.004458
11.22552 10.56061 12.67694 0.014987 0.019786 -0.002334
10.19462 10.66467 11.74320 -0.007943 -0.005656 -0.005676
9.21521 9.67817 11.68250 0.002759 0.001694 -0.012349
12.58140 11.96976 0.46067 -0.009950 -0.000547 0.010118
0.44991 12.10331 0.83677 0.015547 -0.005343 0.000022
0.76887 12.50478 2.14017 0.001876 -0.001638 0.005586
13.20925 12.80694 3.03237 0.008065 -0.001454 -0.005941
11.87571 12.78149 2.60102 -0.001918 0.001018 0.006616
11.55680 12.34908 1.32999 0.001779 0.001089 0.003188
12.55426 12.33602 5.32873 0.003101 -0.012186 -0.018643
12.60778 13.05555 6.60612 0.006728 -0.000541 0.008460
0.19233 0.50319 6.50548 0.012245 -0.002627 -0.006200
0.67701 0.54856 5.08069 -0.005692 -0.002651 0.000690
0.61542 1.19269 7.63941 -0.002271 -0.004327 0.014316
13.31964 0.98877 8.79133 -0.007028 -0.005447 -0.003883
12.15367 0.22806 8.76684 0.006790 0.007836 0.018913
11.78622 12.91617 7.71280 -0.005951 -0.004471 -0.009596
11.45715 0.33676 10.06069 -0.003684 -0.005781 -0.001258
0.05164 1.51140 10.20805 -0.007952 0.019814 0.011669
11.92105 1.49971 12.22136 0.001379 -0.004702 0.007959
10.57076 1.51446 12.61922 -0.000693 -0.003410 -0.009341
10.20512 1.93121 0.41633 0.004575 0.007403 0.004532
11.17546 2.39938 1.30391 -0.000172 -0.001174 -0.008677
12.52126 2.36182 0.93074 -0.001837 -0.001968 -0.004723
12.89457 1.92079 13.14713 -0.005145 -0.008170 -0.013683
9.78091 3.39729 3.06665 0.011066 -0.007802 -0.000787
8.82809 4.04045 2.26930 -0.000658 -0.001028 -0.010988
7.76549 4.72467 2.86661 -0.016975 0.007199 -0.007931
7.64148 4.76848 4.25373 0.000842 0.004454 -0.002314
8.58934 4.10743 5.04826 0.001379 -0.000913 -0.004073
9.64758 3.42226 4.46353 -0.007318 0.003824 0.000069
5.40598 5.39564 5.42142 -0.011536 -0.018187 -0.010647
5.13176 6.53598 6.37081 0.001990 0.001492 -0.006643
6.24277 7.38797 6.36314 -0.006528 -0.014006 -0.012770
7.18588 6.89892 5.33549 0.021405 -0.004438 -0.009835
6.39105 8.46794 7.22972 -0.007199 0.009045 0.008345
5.32117 8.67799 8.08753 0.000462 -0.002215 0.001640
4.16591 7.89475 8.04663 -0.003282 0.010420 0.009324
4.03837 6.79191 7.19943 0.004411 -0.015374 -0.013339
3.16533 8.51904 8.95840 0.008023 0.001863 -0.003712
5.12460 9.77785 9.06206 -0.008472 -0.007959 0.000893
3.06234 10.80716 10.03385 0.002349 -0.003390 0.004486
1.69892 10.96234 9.76361 -0.020619 0.016523 0.002133
1.03055 12.13006 10.12197 -0.002240 0.016163 0.003908
1.73531 13.20762 10.66680 -0.008328 0.000290 0.005269
3.06582 13.00934 11.05088 -0.007796 0.002858 0.001409
3.72146 11.81304 10.76125 0.001055 -0.006768 -0.001004
1.49860 3.66451 10.06132 -0.021580 -0.004770 -0.011067
0.09943 3.08564 10.21795 0.004171 0.000247 -0.018079
12.57097 3.61025 9.23257 0.014127 0.002974 0.004469
12.96699 4.31809 8.14947 0.015283 0.003573 0.000781
0.90494 4.54410 7.86912 -0.024625 0.002254 -0.011605
1.86283 4.20370 8.76076 0.014687 -0.001440 -0.004127
11.08274 5.88240 7.94396 -0.001215 0.004346 0.007443
10.87421 7.00942 7.03107 0.002704 -0.000229 0.007280
11.51541 6.72461 5.81659 0.002928 0.006702 -0.010158
12.30048 5.47784 5.99868 -0.004644 -0.010125 0.012165
11.39004 7.55312 4.70417 -0.008787 -0.000245 0.026729
10.63547 8.70092 4.92489 0.003781 -0.008799 -0.012140
10.11587 9.03194 6.17826 0.001268 -0.016261 0.021343
10.19374 8.19277 7.27730 0.003893 -0.001630 -0.019142
9.33772 10.27925 6.05815 -0.002738 0.006452 -0.005378
10.10074 9.68542 3.94903 -0.004874 -0.002899 0.016384
8.61620 11.71122 4.17722 -0.001357 0.004309 0.001379
7.81942 11.59873 3.03397 -0.006620 0.012243 0.001667
7.02472 12.67034 2.62663 0.007000 0.010963 0.016481
7.03078 0.38665 3.34022 0.005112 -0.023439 -0.003370
7.87175 0.51175 4.45107 0.001638 0.006607 0.005794
8.66514 12.92125 4.88105 0.008356 -0.010293 0.009871
5.58039 1.74021 1.94584 0.007445 0.004248 -0.003771
4.39252 2.46864 2.05180 0.001127 0.004799 0.011218
3.74880 2.87601 0.88673 -0.011681 0.004561 -0.012640
4.26930 2.58374 13.10158 0.007769 -0.004136 -0.000879
5.45385 1.85227 13.02010 -0.009912 0.001616 0.010975
6.12972 1.42091 0.70199 -0.010639 0.004808 -0.000917
12.06709 6.90881 10.97454 0.008472 -0.005386 0.003410
3.39244 8.50122 1.86499 0.000947 -0.000554 0.006937
6.18640 2.17141 8.84662 0.004277 0.000349 -0.000150
8.40637 7.46884 12.37100 -0.005271 -0.012707 -0.005592
13.38823 13.02735 4.43087 0.006493 0.009474 -0.007498
12.28315 1.07580 10.90737 -0.002703 -0.001811 -0.003962
6.71871 5.64674 4.91455 -0.002369 0.006979 0.001435
3.76690 9.68579 9.49650 0.005441 -0.017671 -0.008013
12.04537 5.04436 7.34501 0.004873 0.002635 -0.014738
9.31210 10.59425 4.69594 -0.009582 0.008741 -0.012468
3.78660 11.12706 6.73704 -0.005864 -0.011173 0.004054
12.18857 4.89222 12.13205 0.005098 0.002920 0.001699
12.53522 9.01154 10.09725 -0.010591 0.012216 -0.016738
3.09444 6.25369 2.47828 0.002691 -0.008918 0.016557
3.32063 10.49629 0.62455 -0.000348 -0.005462 0.005105
12.25568 11.50518 12.67629 0.008697 0.005385 -0.005202
7.76001 1.07031 10.20153 -0.005593 -0.009382 0.003783
4.79746 3.84748 7.98851 0.000967 -0.002781 -0.011481
9.76346 5.77012 13.28912 0.001762 0.001004 0.000336
6.49068 8.44616 11.40897 -0.003070 0.006614 -0.008066
10.92716 2.78046 2.61524 -0.012417 0.006379 0.001741
11.94421 11.30165 5.09170 0.003321 0.012633 0.005272
1.50996 1.27930 4.57670 0.001267 -0.002501 -0.000413
10.34384 13.35111 10.34021 -0.007774 -0.005371 0.005481
2.26223 3.74282 11.02991 0.008715 -0.003750 0.003205
1.23498 1.02527 10.84581 0.003572 -0.016339 -0.005899
4.70422 4.44960 5.12936 0.011213 0.016256 0.004399
8.18183 7.45857 4.89766 -0.000104 -0.008698 -0.003442
2.02719 8.11819 9.17224 -0.015223 -0.004131 0.006392
5.93777 10.61716 9.40207 -0.006236 0.000896 -0.004835
6.20302 1.45774 3.14834 -0.000804 0.011504 0.002796
10.53688 5.67805 9.02679 -0.010572 0.000755 0.014638
13.04872 4.91488 5.21889 -0.012930 0.005323 0.004956
8.77989 10.89466 6.96390 0.015241 -0.016311 -0.010229
10.23904 9.70513 2.74096 -0.000721 0.005894 -0.012201
1.34767 9.94669 11.94340 -0.003819 -0.010070 -0.001866
1.04780 5.26572 0.49643 0.003525 0.017111 0.002743
5.22845 10.36490 2.43279 0.001873 0.006597 0.010149
5.39461 11.63523 4.56182 -0.006829 -0.002193 0.004419
2.21528 9.24043 6.21783 -0.005086 0.010651 0.008573
2.06685 7.95705 4.09357 -0.004662 0.009478 -0.000015
6.50367 11.59836 6.73037 0.001939 -0.005237 -0.002438
7.52092 0.11085 7.72240 0.006203 -0.000083 -0.002020
3.60935 1.74491 8.50782 -0.005132 0.006667 0.002333
2.58587 13.17459 7.52621 -0.017667 0.000635 -0.002722
5.37468 6.21975 9.69590 0.017054 -0.010326 0.003618
8.93767 3.32439 11.87128 -0.009738 0.008099 -0.004211
10.28241 7.68560 0.79570 0.001648 0.010687 -0.000503
12.02497 9.42429 0.87931 0.000839 0.006900 -0.001622
10.15232 11.51408 11.06401 0.012171 -0.002597 0.003383
8.41692 9.76588 10.94540 0.020841 0.000168 0.010610
1.24824 11.84380 0.14146 -0.001139 -0.001851 0.001505
1.81184 12.54083 2.45726 -0.007038 -0.004347 0.000831
11.07838 13.07836 3.28204 0.000191 -0.004100 -0.005757
10.51749 12.28091 1.01291 -0.007565 -0.002697 -0.003377
1.48070 1.85314 7.60725 0.003179 -0.007220 -0.003212
10.92473 12.24728 7.74739 -0.013595 0.000063 -0.003851
9.80346 1.13900 11.94424 0.007369 0.001902 -0.000409
9.15705 1.89443 0.71122 -0.009981 -0.003462 -0.002087
13.28098 2.68144 1.64577 -0.003443 -0.000517 0.007104
0.48199 1.87968 12.89319 0.006241 -0.000413 0.006963
8.95115 4.07407 1.18992 0.000376 0.001044 0.009019
7.04607 5.26012 2.24483 0.001727 -0.007218 0.002299
8.50432 4.15422 6.13652 -0.000189 0.001292 -0.004564
10.39848 2.91774 5.07340 0.005938 0.001455 -0.002070
7.26560 9.11794 7.23948 0.003066 -0.000741 -0.004210
3.14168 6.17655 7.18131 -0.004728 -0.001143 -0.001668
1.12305 10.16311 9.30484 -0.005192 -0.004568 -0.005720
13.43145 12.15453 9.96408 0.000220 -0.000337 -0.002627
3.59678 0.33804 11.53477 -0.003887 0.003988 0.001466
4.76102 11.69006 11.05086 0.014467 0.005809 0.008122
13.24210 3.38224 11.22936 -0.001876 0.005530 -0.000982
11.51503 3.44337 9.44025 -0.000100 0.000198 -0.000899
1.17473 5.02252 6.92715 0.002317 -0.007917 -0.002945
2.91457 4.42181 8.58075 0.001593 -0.003625 -0.007071
11.81959 7.30331 3.73410 0.003009 0.002194 -0.018605
9.74337 8.43675 8.23937 -0.000142 -0.004145 0.015396
7.79589 10.66120 2.47950 -0.001128 -0.009421 0.002257
6.36635 12.55682 1.76755 -0.009038 -0.005852 -0.018033
7.85874 1.44727 5.00643 0.001635 0.003952 -0.003322
9.29838 13.01211 5.76090 0.002328 0.010402 0.012850
4.00654 2.72005 3.04088 0.007658 0.002057 -0.000645
2.83093 3.46067 0.96305 -0.006929 0.002414 0.007287
5.86944 1.57243 12.05231 0.002094 -0.007321 -0.009437
7.06691 0.87213 0.62388 0.006759 -0.005260 0.000979
11.28595 6.65415 10.36117 0.009195 -0.004269 0.005200
3.74769 2.90421 12.20212 -0.004575 0.000017 0.002728
-----------------------------------------------------------------------------------
total drift: -0.028111 -0.036940 0.027429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4942757318 eV
energy without entropy= -1428.5429642806 energy(sigma->0) = -1428.51050525
d Force = 0.5048235E-04[-0.326E-04, 0.134E-03] d Energy = 0.5084770E-04-0.365E-06
d Force =-0.6700851E+00[-0.670E+00,-0.670E+00] d Ewald =-0.6700851E+00-0.516E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.9844606E-04 (-0.1451287E-01)
number of electron 692.0000049 magnetization
augmentation part 29.5103400 magnetization
free energy = -0.142849438270E+04 energy without entropy= -0.142854314741E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2258167E-03 (-0.2906094E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5101979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
1.0193
free energy = -0.142849460851E+04 energy without entropy= -0.142854336274E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1561799E-04 (-0.7507021E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5102637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
0.9739 2.0788
free energy = -0.142849459290E+04 energy without entropy= -0.142854334253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.6692571E-06 (-0.3462543E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5102637 magnetization
free energy = -0.142849459356E+04 energy without entropy= -0.142854333978E+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 -57.1259 2 -55.2140 3 -55.2315 4 -57.1462 5 -55.0751
6 -55.2790 7 -55.2973 8 -55.1826 9 -57.2198 10 -57.2413
11 -55.3344 12 -54.4180 13 -54.3002 14 -55.8535 15 -54.3553
16 -54.4715 17 -55.6657 18 -54.2420 19 -54.3403 20 -55.3863
21 -54.3942 22 -54.2299 23 -57.4067 24 -55.5157 25 -55.5133
26 -57.4518 27 -55.4171 28 -55.5226 29 -55.4868 30 -55.3338
31 -57.3818 32 -57.4318 33 -55.3042 34 -54.1090 35 -54.0608
36 -55.4192 37 -53.8700 38 -54.1315 39 -55.5619 40 -54.1276
41 -54.2962 42 -55.2454 43 -54.2558 44 -54.1134 45 -57.2950
46 -55.3195 47 -55.4025 48 -57.2895 49 -55.2704 50 -55.4749
51 -55.2397 52 -55.1853 53 -56.9268 54 -57.4869 55 -55.3651
56 -54.1949 57 -54.2827 58 -55.6919 59 -54.1683 60 -54.2635
61 -55.9732 62 -54.3778 63 -54.5517 64 -55.3967 65 -54.6585
66 -54.5010 67 -57.2065 68 -55.3807 69 -55.3788 70 -57.2669
71 -55.2193 72 -55.3231 73 -55.3691 74 -55.3012 75 -57.3101
76 -57.1619 77 -55.2953 78 -54.1589 79 -54.2136 80 -55.7403
81 -54.1271 82 -54.1736 83 -56.4371 84 -55.0114 85 -55.0081
86 -56.0226 87 -55.1690 88 -54.6049 89 -57.8510 90 -55.5847
91 -55.5911 92 -57.7026 93 -55.3980 94 -55.4257 95 -55.4075
96 -55.3873 97 -57.3343 98 -57.2772 99 -55.4321 100 -54.5298
101 -54.4155 102 -55.8481 103 -54.3000 104 -54.5050 105 -55.4499
106 -53.7783 107 -53.8380 108 -53.6342 109 -53.9667 110 -54.0356
111 -70.2516 112 -70.5979 113 -70.8940 114 -70.8510 115 -70.6746
116 -70.5504 117 -70.5817 118 -70.6825 119 -71.1675 120 -70.7837
121 -77.2462 122 -75.8182 123 -75.7915 124 -75.9214 125 -75.9797
126 -76.8447 127 -76.0785 128 -76.1741 129 -76.1236 130 -76.1361
131 -77.2894 132 -76.0759 133 -75.9252 134 -75.5102 135 -75.7450
136 -77.1824 137 -75.8365 138 -76.0023 139 -75.9965 140 -75.8701
141 -77.1213 142 -76.6774 143 -76.4268 144 -76.0489 145 -75.9708
146 -37.9324 147 -38.0856 148 -37.6028 149 -37.6152 150 -37.7367
151 -37.7460 152 -37.4614 153 -37.4899 154 -37.7345 155 -37.6334
156 -38.3854 157 -38.1916 158 -37.2668 159 -37.3972 160 -36.9421
161 -37.2620 162 -37.3170 163 -37.4039 164 -37.5605 165 -37.4237
166 -38.2689 167 -38.1021 168 -37.2271 169 -37.7063 170 -37.3961
171 -37.4232 172 -37.6108 173 -37.7089 174 -38.0188 175 -37.8515
176 -38.1598 177 -38.2500 178 -37.2581 179 -37.6620 180 -37.3627
181 -37.1891 182 -37.8503 183 -38.0930 184 -38.1703 185 -37.7286
186 -38.3192 187 -38.3536 188 -37.6914 189 -37.7341 190 -37.5857
191 -37.8003 192 -36.8718 193 -37.0338 194 -37.3293 195 -37.5663
196 -39.8302 197 -36.7972
E-fermi : -0.3760 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9709 2.00000
2 -22.6556 2.00000
3 -22.6384 2.00000
4 -22.6079 2.00000
5 -22.5948 2.00000
6 -22.5551 2.00000
7 -22.5520 2.00000
8 -22.5169 2.00000
9 -22.4437 2.00000
10 -22.4224 2.00000
11 -22.3792 2.00000
12 -22.3749 2.00000
13 -22.3341 2.00000
14 -22.2588 2.00000
15 -22.2014 2.00000
16 -22.0838 2.00000
17 -22.0661 2.00000
18 -21.9584 2.00000
19 -21.9115 2.00000
20 -21.8713 2.00000
21 -21.8635 2.00000
22 -21.8426 2.00000
23 -21.7772 2.00000
24 -21.7167 2.00000
25 -21.4805 2.00000
26 -20.2579 2.00000
27 -19.9327 2.00000
28 -19.8641 2.00000
29 -19.8601 2.00000
30 -19.7491 2.00000
31 -19.7102 2.00000
32 -19.7100 2.00000
33 -19.6771 2.00000
34 -19.6367 2.00000
35 -19.3586 2.00000
36 -18.1463 2.00000
37 -18.0804 2.00000
38 -17.9509 2.00000
39 -17.9162 2.00000
40 -17.7278 2.00000
41 -17.2648 2.00000
42 -17.1131 2.00000
43 -17.0951 2.00000
44 -16.9576 2.00000
45 -16.8814 2.00000
46 -16.8227 2.00000
47 -16.7482 2.00000
48 -16.6681 2.00000
49 -16.5691 2.00000
50 -16.3877 2.00000
51 -16.0023 2.00000
52 -15.9341 2.00000
53 -15.8414 2.00000
54 -15.7321 2.00000
55 -15.5995 2.00000
56 -15.3403 2.00000
57 -15.2588 2.00000
58 -15.2285 2.00000
59 -15.0531 2.00000
60 -14.9829 2.00000
61 -14.9668 2.00000
62 -14.7631 2.00000
63 -14.7321 2.00000
64 -14.7034 2.00000
65 -14.4023 2.00000
66 -14.3202 2.00000
67 -14.2702 2.00000
68 -14.1974 2.00000
69 -14.1764 2.00000
70 -14.1535 2.00000
71 -14.0632 2.00000
72 -14.0069 2.00000
73 -13.9640 2.00000
74 -13.9522 2.00000
75 -13.9052 2.00000
76 -13.8458 2.00000
77 -13.6928 2.00000
78 -13.6286 2.00000
79 -13.4711 2.00000
80 -13.3645 2.00000
81 -13.0209 2.00000
82 -12.8999 2.00000
83 -12.8681 2.00000
84 -12.7627 2.00000
85 -12.6398 2.00000
86 -12.5415 2.00000
87 -12.5299 2.00000
88 -12.4839 2.00000
89 -12.4257 2.00000
90 -12.2652 2.00000
91 -12.1526 2.00000
92 -11.9841 2.00000
93 -11.9444 2.00000
94 -11.7175 2.00000
95 -11.6850 2.00000
96 -11.5992 2.00000
97 -11.4431 2.00000
98 -11.4298 2.00000
99 -11.3012 2.00000
100 -11.1862 2.00000
101 -11.1468 2.00000
102 -11.0510 2.00000
103 -11.0219 2.00000
104 -10.9750 2.00000
105 -10.9519 2.00000
106 -10.8768 2.00000
107 -10.8148 2.00000
108 -10.6682 2.00000
109 -10.6275 2.00000
110 -10.5488 2.00000
111 -10.5276 2.00000
112 -10.5056 2.00000
113 -10.3980 2.00000
114 -10.3546 2.00000
115 -10.3139 2.00000
116 -10.2506 2.00000
117 -10.2466 2.00000
118 -10.1800 2.00000
119 -10.1626 2.00000
120 -10.0788 2.00000
121 -10.0357 2.00000
122 -9.9840 2.00000
123 -9.8985 2.00000
124 -9.7782 2.00000
125 -9.6897 2.00000
126 -9.5506 2.00000
127 -9.4502 2.00000
128 -9.3961 2.00000
129 -9.3070 2.00000
130 -9.1960 2.00000
131 -9.1536 2.00000
132 -9.0960 2.00000
133 -9.0761 2.00000
134 -9.0213 2.00000
135 -8.9282 2.00000
136 -8.8395 2.00000
137 -8.7946 2.00000
138 -8.7801 2.00000
139 -8.7637 2.00000
140 -8.6848 2.00000
141 -8.6731 2.00000
142 -8.4441 2.00000
143 -8.3814 2.00000
144 -8.3277 2.00000
145 -8.2621 2.00000
146 -8.1220 2.00000
147 -8.0842 2.00000
148 -8.0571 2.00000
149 -7.9940 2.00000
150 -7.8833 2.00000
151 -7.8417 2.00000
152 -7.8238 2.00000
153 -7.7735 2.00000
154 -7.7615 2.00000
155 -7.6900 2.00000
156 -7.6476 2.00000
157 -7.6029 2.00000
158 -7.5521 2.00000
159 -7.5092 2.00000
160 -7.4039 2.00000
161 -7.3679 2.00000
162 -7.3208 2.00000
163 -7.2793 2.00000
164 -7.1926 2.00000
165 -7.1731 2.00000
166 -7.1367 2.00000
167 -7.1167 2.00000
168 -7.1003 2.00000
169 -7.0939 2.00000
170 -7.0804 2.00000
171 -7.0302 2.00000
172 -7.0086 2.00000
173 -6.9964 2.00000
174 -6.9795 2.00000
175 -6.9411 2.00000
176 -6.9127 2.00000
177 -6.8883 2.00000
178 -6.8648 2.00000
179 -6.8309 2.00000
180 -6.7991 2.00000
181 -6.7894 2.00000
182 -6.7716 2.00000
183 -6.7236 2.00000
184 -6.7174 2.00000
185 -6.6664 2.00000
186 -6.6641 2.00000
187 -6.6377 2.00000
188 -6.6159 2.00000
189 -6.5664 2.00000
190 -6.5504 2.00000
191 -6.5010 2.00000
192 -6.4554 2.00000
193 -6.4364 2.00000
194 -6.4165 2.00000
195 -6.3745 2.00000
196 -6.3571 2.00000
197 -6.3536 2.00000
198 -6.3329 2.00000
199 -6.3133 2.00000
200 -6.2697 2.00000
201 -6.2481 2.00000
202 -6.2039 2.00000
203 -6.1711 2.00000
204 -6.1578 2.00000
205 -6.1232 2.00000
206 -6.1011 2.00000
207 -6.0838 2.00000
208 -6.0752 2.00000
209 -6.0281 2.00000
210 -6.0023 2.00000
211 -5.9824 2.00000
212 -5.9725 2.00000
213 -5.9272 2.00000
214 -5.9195 2.00000
215 -5.8926 2.00000
216 -5.8832 2.00000
217 -5.8684 2.00000
218 -5.8453 2.00000
219 -5.8264 2.00000
220 -5.8027 2.00000
221 -5.7755 2.00000
222 -5.7475 2.00000
223 -5.7298 2.00000
224 -5.6884 2.00000
225 -5.6676 2.00000
226 -5.6581 2.00000
227 -5.6147 2.00000
228 -5.5928 2.00000
229 -5.5529 2.00000
230 -5.5285 2.00000
231 -5.5076 2.00000
232 -5.4946 2.00000
233 -5.4935 2.00000
234 -5.4387 2.00000
235 -5.4277 2.00000
236 -5.3785 2.00000
237 -5.3549 2.00000
238 -5.3341 2.00000
239 -5.3024 2.00000
240 -5.2839 2.00000
241 -5.2603 2.00000
242 -5.2314 2.00000
243 -5.2179 2.00000
244 -5.1841 2.00000
245 -5.1644 2.00000
246 -5.1537 2.00000
247 -5.0957 2.00000
248 -5.0795 2.00000
249 -5.0685 2.00000
250 -5.0547 2.00000
251 -5.0336 2.00000
252 -4.9868 2.00000
253 -4.9559 2.00000
254 -4.9407 2.00000
255 -4.9129 2.00000
256 -4.8938 2.00000
257 -4.8290 2.00000
258 -4.8181 2.00000
259 -4.7937 2.00000
260 -4.7594 2.00000
261 -4.7448 2.00000
262 -4.7110 2.00000
263 -4.6691 2.00000
264 -4.6170 2.00000
265 -4.6059 2.00000
266 -4.5385 2.00000
267 -4.4659 2.00000
268 -4.3728 2.00000
269 -4.3215 2.00000
270 -4.2912 2.00000
271 -4.2685 2.00000
272 -4.1232 2.00000
273 -4.1186 2.00000
274 -4.0867 2.00000
275 -4.0587 2.00000
276 -3.9695 2.00000
277 -3.9665 2.00000
278 -3.8459 2.00000
279 -3.7904 2.00000
280 -3.6842 2.00000
281 -3.5815 2.00000
282 -3.5402 2.00000
283 -3.4286 2.00000
284 -3.4204 2.00000
285 -3.3979 2.00000
286 -3.3854 2.00000
287 -3.2505 2.00000
288 -3.1125 2.00000
289 -3.0395 2.00000
290 -2.9644 2.00000
291 -2.9128 2.00000
292 -2.8828 2.00000
293 -2.8488 2.00000
294 -2.8463 2.00000
295 -2.8267 2.00000
296 -2.7905 2.00000
297 -2.7600 2.00000
298 -2.7292 2.00000
299 -2.7188 2.00000
300 -2.6580 2.00000
301 -2.6114 2.00000
302 -2.6043 2.00000
303 -2.5773 2.00000
304 -2.5380 2.00000
305 -2.4916 2.00000
306 -2.4706 2.00000
307 -2.4516 2.00000
308 -2.3696 2.00000
309 -2.3548 2.00000
310 -2.3484 2.00000
311 -2.3317 2.00000
312 -2.2982 2.00000
313 -2.2781 2.00000
314 -2.2672 2.00000
315 -2.2111 2.00000
316 -2.1958 2.00000
317 -2.1645 2.00000
318 -2.0538 2.00000
319 -1.9672 2.00000
320 -1.9168 2.00000
321 -1.8738 2.00000
322 -1.8391 2.00000
323 -1.8279 2.00000
324 -1.7941 2.00000
325 -1.7831 2.00000
326 -1.7692 2.00000
327 -1.7526 2.00000
328 -1.7205 2.00000
329 -1.6636 2.00000
330 -1.6231 2.00000
331 -1.6166 2.00000
332 -1.5388 2.00000
333 -1.5279 2.00000
334 -1.4828 2.00000
335 -1.4767 2.00000
336 -1.4455 2.00000
337 -1.4302 2.00000
338 -1.3913 2.00000
339 -1.3717 2.00000
340 -1.2978 2.00000
341 -1.1859 2.00000
342 -0.8754 2.00235
343 -0.7016 2.04358
344 -0.6292 2.07043
345 -0.5338 1.97430
346 -0.5131 1.90934
347 0.5086 -0.00000
348 0.6133 -0.00000
349 0.8109 -0.00000
350 0.8703 -0.00000
351 1.0468 -0.00000
352 1.1734 -0.00000
353 1.6272 -0.00000
354 1.6466 -0.00000
355 1.7957 -0.00000
356 1.8183 -0.00000
357 1.8685 -0.00000
358 1.9368 -0.00000
359 1.9523 -0.00000
360 2.1383 -0.00000
361 2.2022 -0.00000
362 2.7058 -0.00000
363 2.9411 -0.00000
364 3.0389 -0.00000
365 3.0499 -0.00000
366 3.1037 -0.00000
367 3.1926 -0.00000
368 3.2152 -0.00000
369 3.2489 -0.00000
370 3.3303 -0.00000
371 3.3449 -0.00000
372 3.3825 -0.00000
373 3.4092 -0.00000
374 3.5013 -0.00000
375 3.5722 -0.00000
376 3.5748 -0.00000
377 3.6158 -0.00000
378 3.6370 -0.00000
379 3.7153 -0.00000
380 3.8019 -0.00000
381 3.8396 -0.00000
382 4.0165 -0.00000
383 4.0985 -0.00000
384 4.2009 -0.00000
385 4.4270 -0.00000
386 4.5926 -0.00000
387 4.6262 -0.00000
388 4.6571 -0.00000
389 4.6810 -0.00000
390 4.6977 -0.00000
391 4.7511 -0.00000
392 4.7840 -0.00000
393 4.8261 -0.00000
394 4.8494 -0.00000
395 4.8965 -0.00000
396 4.9650 0.00000
397 4.9843 0.00000
398 5.0136 0.00000
399 5.0334 0.00000
400 5.0577 0.00000
401 5.0741 0.00000
402 5.1224 0.00000
403 5.1319 0.00000
404 5.1636 0.00000
405 5.2471 0.00000
406 5.2750 0.00000
407 5.4046 0.00000
408 5.4504 0.00000
409 5.4993 0.00000
410 5.5621 0.00000
411 5.6364 0.00000
412 5.7004 0.00000
413 5.7401 0.00000
414 5.8319 0.00000
415 5.9067 0.00000
416 5.9767 0.00000
417 6.0202 0.00000
418 6.1136 0.00000
419 6.1830 0.00000
420 6.2068 0.00000
421 6.2507 0.00000
422 6.3087 0.00000
423 6.3573 0.00000
424 6.3932 0.00000
425 6.4036 0.00000
426 6.4610 0.00000
427 6.5468 0.00000
428 6.5959 0.00000
429 6.6279 0.00000
430 6.7064 0.00000
431 6.7306 0.00000
432 6.7481 0.00000
433 6.7619 0.00000
434 6.8116 0.00000
435 6.8218 0.00000
436 6.8813 0.00000
437 6.9153 0.00000
438 6.9447 0.00000
439 6.9677 0.00000
440 7.0264 0.00000
441 7.0342 0.00000
442 7.0628 0.00000
443 7.1076 0.00000
444 7.1653 0.00000
445 7.1750 0.00000
446 7.2074 0.00000
447 7.2269 0.00000
448 7.2578 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.454 -0.031 -0.313 -0.106 -0.003 -0.070
-4.356 2.232 0.287 0.052 0.240 0.067 0.003 0.045
-0.454 0.287 1.888 -0.198 0.246 0.204 -0.039 0.035
-0.031 0.052 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.313 0.240 0.246 0.209 1.525 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3805.72782 70.47981 -2987.49717 -201.82750 2292.74268 1130.68391
Hartree 6005.06020 9644.97452 6507.49754 -321.94888 1167.11258 214.61574
E(xc) -2772.63801 -2774.52731 -2772.24762 0.98157 5.90263 4.90863
Local -10834.26493-18442.82769-12212.23882 550.28567 -3386.49410 -1265.18985
n-local -1260.06056 -1258.83502 -1258.06847 -8.09832 0.01079 -5.21580
augment 137.05469 139.36521 140.80807 -0.36408 2.27801 0.23569
Kinetic 11611.04835 11705.33815 11662.55222 -17.53121 -83.67108 -75.67172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2290143 -15.7332509 -18.8951536 1.4972448 -2.1184852 4.3665991
in kB -12.6036413 -10.3123461 -12.3848126 0.9813679 -1.3885593 2.8620837
external PRESSURE = -11.7669333 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.136E+02 -.765E+02 0.527E+02 0.147E+02 0.788E+02 -.353E+01 -.115E+01 -.226E+01 -.880E-03 -.499E-03 0.205E-03
-.558E+02 0.707E+02 -.959E+02 0.564E+02 -.714E+02 0.964E+02 -.523E+00 0.660E+00 -.583E+00 -.140E-02 -.260E-03 0.356E-03
-.517E+02 -.250E+02 -.192E+02 0.523E+02 0.261E+02 0.190E+02 -.604E+00 -.105E+01 0.199E+00 -.654E-03 -.878E-03 0.773E-03
-.290E+02 -.293E+01 -.402E+01 0.325E+02 0.378E+01 0.666E+01 -.355E+01 -.842E+00 -.265E+01 0.171E-03 -.264E-02 0.230E-02
-.541E+02 -.756E+02 -.464E+01 0.543E+02 0.790E+02 0.296E+01 -.162E+00 -.339E+01 0.167E+01 -.384E-03 0.328E-03 0.682E-03
-.596E+02 -.744E+01 0.241E+01 0.591E+02 0.792E+01 -.355E+01 0.525E+00 -.482E+00 0.114E+01 -.649E-03 0.812E-03 0.111E-02
-.398E+02 0.109E+03 -.431E+02 0.394E+02 -.111E+03 0.428E+02 0.452E+00 0.107E+01 0.280E+00 -.165E-02 0.867E-03 0.716E-03
-.358E+02 0.149E+03 -.124E+03 0.355E+02 -.152E+03 0.125E+03 0.248E+00 0.292E+01 -.119E+01 -.179E-02 0.737E-03 0.182E-04
-.962E+01 0.697E+02 0.274E+02 0.711E+01 -.705E+02 -.309E+02 0.251E+01 0.814E+00 0.348E+01 -.158E-02 0.137E-02 0.552E-03
-.447E+02 0.232E+02 0.222E+02 0.418E+02 -.251E+02 -.251E+02 0.288E+01 0.195E+01 0.287E+01 -.558E-03 0.114E-02 0.743E-03
-.327E+02 0.227E+02 0.845E+01 0.340E+02 -.202E+02 -.288E+01 -.130E+01 -.254E+01 -.554E+01 -.722E-03 0.952E-03 -.191E-02
-.975E+02 -.432E+02 0.117E+03 0.991E+02 0.438E+02 -.118E+03 -.153E+01 -.679E+00 0.127E+01 -.114E-03 0.121E-02 -.421E-03
-.614E+02 -.898E+02 0.924E+02 0.634E+02 0.912E+02 -.930E+02 -.196E+01 -.146E+01 0.594E+00 0.145E-03 0.126E-02 -.721E-03
0.358E+02 -.372E+01 0.101E+03 -.359E+02 0.457E+00 -.108E+03 0.115E+00 0.326E+01 0.674E+01 -.454E-03 0.121E-02 -.163E-02
0.147E+03 0.600E+02 -.530E+01 -.148E+03 -.606E+02 0.635E+01 0.135E+01 0.605E+00 -.106E+01 -.159E-02 0.144E-02 -.255E-03
0.129E+03 0.993E+02 0.456E+01 -.131E+03 -.100E+03 -.454E+01 0.147E+01 0.911E+00 -.209E-01 -.134E-02 0.117E-02 -.119E-02
-.137E+02 -.722E+02 0.717E+02 0.173E+02 0.788E+02 -.700E+02 -.363E+01 -.655E+01 -.172E+01 0.573E-03 0.248E-02 -.260E-03
-.104E+03 0.957E+01 0.630E+02 0.106E+03 -.112E+02 -.633E+02 -.196E+01 0.163E+01 0.276E+00 -.976E-04 0.126E-02 -.214E-03
-.140E+03 -.167E+02 0.231E+02 0.143E+03 0.163E+02 -.234E+02 -.224E+01 0.420E+00 0.323E+00 -.326E-03 -.326E-03 0.316E-04
-.263E+02 -.210E+01 0.363E+02 0.238E+02 -.326E+01 -.395E+02 0.252E+01 0.535E+01 0.317E+01 -.198E-03 -.156E-02 -.531E-04
0.624E+02 -.836E+02 0.125E+02 -.639E+02 0.844E+02 -.118E+02 0.144E+01 -.830E+00 -.723E+00 -.265E-03 -.110E-02 -.301E-03
0.915E+02 -.600E+02 0.642E+02 -.935E+02 0.601E+02 -.643E+02 0.198E+01 -.440E-01 0.553E-01 0.405E-03 0.517E-03 -.257E-03
-.342E+02 -.164E+02 -.256E+02 0.351E+02 0.200E+02 0.279E+02 -.936E+00 -.354E+01 -.232E+01 0.201E-03 -.170E-02 0.154E-02
-.429E+02 0.287E+02 -.464E+02 0.438E+02 -.287E+02 0.474E+02 -.961E+00 -.380E-01 -.916E+00 0.384E-03 0.959E-04 0.508E-03
0.345E+02 -.471E+02 -.107E+02 -.350E+02 0.482E+02 0.110E+02 0.469E+00 -.110E+01 -.332E+00 0.133E-02 -.200E-03 0.218E-04
-.296E+02 -.310E+02 -.224E+02 0.311E+02 0.340E+02 0.253E+02 -.156E+01 -.296E+01 -.296E+01 0.965E-03 -.211E-03 0.512E-03
0.106E+03 -.647E+02 -.262E+01 -.108E+03 0.665E+02 0.133E+01 0.231E+01 -.179E+01 0.128E+01 0.173E-02 0.313E-03 -.561E-03
0.984E+02 -.195E+02 -.289E+02 -.993E+02 0.195E+02 0.282E+02 0.898E+00 0.108E-01 0.765E+00 0.261E-02 0.806E-03 -.536E-03
0.291E+02 0.523E+02 -.660E+02 -.288E+02 -.536E+02 0.659E+02 -.387E+00 0.126E+01 0.125E+00 0.153E-02 0.818E-03 -.529E-03
-.470E+02 0.829E+02 -.777E+02 0.494E+02 -.850E+02 0.794E+02 -.247E+01 0.215E+01 -.169E+01 0.450E-03 0.435E-03 -.270E-04
0.831E+02 0.256E+02 -.413E+02 -.851E+02 -.286E+02 0.388E+02 0.204E+01 0.299E+01 0.248E+01 0.868E-03 0.110E-02 -.139E-02
0.648E+02 0.179E+02 -.503E+02 -.661E+02 -.216E+02 0.486E+02 0.126E+01 0.374E+01 0.174E+01 0.313E-02 -.613E-03 -.103E-02
0.790E+02 -.558E+02 -.594E+02 -.748E+02 0.613E+02 0.603E+02 -.417E+01 -.550E+01 -.885E+00 0.657E-03 -.167E-02 -.106E-02
0.274E+02 0.599E+02 -.143E+03 -.270E+02 -.612E+02 0.145E+03 -.401E+00 0.132E+01 -.251E+01 0.446E-03 -.410E-03 -.813E-03
-.395E+02 0.550E+02 -.126E+03 0.405E+02 -.555E+02 0.127E+03 -.108E+01 0.469E+00 -.148E+01 0.556E-03 0.295E-03 -.360E-03
0.711E+02 0.124E+02 -.364E+01 -.765E+02 -.171E+02 0.338E+01 0.540E+01 0.470E+01 0.261E+00 0.877E-03 0.195E-03 -.250E-03
0.116E+03 -.860E+02 0.768E+02 -.117E+03 0.886E+02 -.789E+02 0.607E+00 -.260E+01 0.216E+01 0.149E-02 -.700E-03 -.584E-03
0.134E+03 -.802E+02 0.653E+02 -.135E+03 0.811E+02 -.673E+02 0.106E+01 -.967E+00 0.206E+01 0.145E-02 -.138E-02 -.102E-02
-.419E+02 -.751E+01 -.548E+02 0.436E+02 0.974E+01 0.612E+02 -.169E+01 -.222E+01 -.640E+01 0.155E-03 -.119E-02 0.166E-03
-.162E+03 0.352E+01 0.282E+01 0.164E+03 -.416E+01 -.397E+01 -.202E+01 0.634E+00 0.115E+01 -.550E-03 -.135E-02 0.589E-03
-.189E+03 -.175E+02 -.239E+02 0.191E+03 0.171E+02 0.241E+02 -.218E+01 0.383E+00 -.123E+00 -.814E-03 -.132E-02 0.729E-03
-.768E+02 -.291E+02 0.200E+02 0.761E+02 0.281E+02 -.265E+02 0.693E+00 0.102E+01 0.650E+01 0.608E-03 -.105E-02 0.649E-03
0.800E+02 -.502E+02 -.392E+02 -.814E+02 0.507E+02 0.399E+02 0.141E+01 -.499E+00 -.644E+00 0.100E-02 -.107E-02 0.294E-03
0.129E+03 -.916E+01 -.144E+02 -.131E+03 0.941E+01 0.141E+02 0.213E+01 -.246E+00 0.315E+00 0.931E-03 -.103E-02 -.156E-03
-.291E+02 -.889E+01 -.348E+02 0.289E+02 0.109E+02 0.387E+02 0.268E+00 -.201E+01 -.387E+01 0.462E-04 0.228E-03 -.666E-03
0.491E+02 0.287E+02 0.872E+01 -.499E+02 -.290E+02 -.773E+01 0.850E+00 0.287E+00 -.986E+00 -.384E-03 0.173E-03 -.163E-03
-.509E+02 -.620E+02 0.587E+02 0.515E+02 0.630E+02 -.582E+02 -.605E+00 -.992E+00 -.468E+00 -.337E-03 -.557E-03 0.208E-03
-.395E+02 -.486E+02 0.127E+02 0.388E+02 0.494E+02 -.857E+01 0.766E+00 -.712E+00 -.409E+01 -.630E-03 -.166E-02 -.235E-03
-.102E+03 -.789E+02 0.989E+02 0.104E+03 0.807E+02 -.991E+02 -.245E+01 -.185E+01 0.135E+00 -.145E-03 -.573E-03 0.733E-03
-.199E+02 -.180E+02 0.916E+02 0.206E+02 0.179E+02 -.922E+02 -.795E+00 0.626E-01 0.621E+00 0.625E-04 -.112E-02 -.157E-03
0.114E+03 0.446E+02 0.794E+02 -.114E+03 -.453E+02 -.798E+02 0.888E+00 0.690E+00 0.318E+00 0.544E-03 -.300E-04 0.276E-03
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.852E+02 -.263E+02 0.258E+01 0.226E+01 -.272E+00 0.208E-03 0.547E-03 -.195E-03
0.738E+02 0.297E+02 0.623E+02 -.726E+02 -.308E+02 -.659E+02 -.122E+01 0.116E+01 0.360E+01 0.848E-03 0.126E-03 -.214E-03
-.184E+02 -.441E+02 0.121E+02 0.174E+02 0.475E+02 -.166E+02 0.992E+00 -.340E+01 0.451E+01 -.471E-03 -.162E-02 -.111E-02
0.375E+02 -.156E+02 -.691E+02 -.392E+02 0.173E+02 0.748E+02 0.171E+01 -.176E+01 -.571E+01 -.671E-03 -.150E-02 -.510E-03
0.160E+03 0.220E+02 0.442E+01 -.163E+03 -.228E+02 -.595E+01 0.244E+01 0.747E+00 0.153E+01 -.900E-04 -.568E-03 -.379E-03
0.156E+03 0.156E+02 -.282E+02 -.158E+03 -.162E+02 0.280E+02 0.153E+01 0.620E+00 0.247E+00 -.399E-03 -.242E-03 -.116E-02
-.153E+02 -.382E+02 -.258E+02 0.170E+02 0.364E+02 0.186E+02 -.174E+01 0.181E+01 0.727E+01 -.351E-03 -.873E-03 -.370E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.712E+00 -.883E+00 0.241E-03 -.790E-03 -.419E-03
-.144E+03 -.389E+02 -.993E+02 0.147E+03 0.386E+02 0.997E+02 -.227E+01 0.269E+00 -.358E+00 -.129E-03 -.154E-02 -.537E-03
0.244E+01 -.263E+02 -.153E+02 -.843E+01 0.297E+02 0.178E+02 0.600E+01 -.347E+01 -.245E+01 -.328E-02 0.167E-02 0.708E-03
0.373E+02 -.377E+02 0.104E+03 -.377E+02 0.382E+02 -.107E+03 0.476E+00 -.540E+00 0.262E+01 -.175E-02 0.642E-03 -.154E-03
0.970E+02 -.629E+02 0.127E+03 -.979E+02 0.638E+02 -.128E+03 0.885E+00 -.925E+00 0.110E+01 -.396E-03 -.207E-03 -.236E-03
0.307E+02 0.402E+02 0.479E+02 -.271E+02 -.441E+02 -.509E+02 -.363E+01 0.389E+01 0.305E+01 -.108E-02 0.455E-03 -.685E-03
-.172E+02 0.499E+02 -.114E+03 0.171E+02 -.497E+02 0.115E+03 0.366E-01 -.203E+00 -.929E+00 -.449E-03 0.612E-03 -.145E-03
-.761E+02 0.532E+02 -.943E+02 0.770E+02 -.540E+02 0.955E+02 -.992E+00 0.785E+00 -.114E+01 -.331E-03 0.451E-03 0.614E-03
0.552E+02 -.159E+01 0.405E+02 -.569E+02 0.428E+01 -.377E+02 0.166E+01 -.269E+01 -.282E+01 -.717E-03 -.822E-03 -.162E-02
0.826E+02 0.510E+02 0.435E+02 -.837E+02 -.515E+02 -.431E+02 0.111E+01 0.566E+00 -.406E+00 -.155E-03 -.747E-03 -.179E-02
-.301E+02 -.226E+02 0.200E+02 0.303E+02 0.236E+02 -.193E+02 -.156E+00 -.955E+00 -.677E+00 0.718E-04 -.708E-03 -.145E-02
0.390E+02 -.965E+01 0.210E+02 -.414E+02 0.114E+02 -.179E+02 0.244E+01 -.176E+01 -.308E+01 -.735E-03 -.985E-03 -.401E-03
-.117E+03 -.443E+02 -.416E+01 0.119E+03 0.464E+02 0.408E+01 -.267E+01 -.211E+01 0.793E-01 0.603E-03 0.411E-03 -.333E-03
-.792E+02 0.188E+02 -.184E+02 0.803E+02 -.185E+02 0.180E+02 -.108E+01 -.259E+00 0.357E+00 -.320E-03 0.252E-03 -.541E-04
0.582E+02 0.919E+02 0.553E+00 -.587E+02 -.927E+02 -.129E+01 0.569E+00 0.756E+00 0.738E+00 -.711E-03 0.489E-03 -.396E-05
0.139E+03 0.961E+02 0.387E+02 -.142E+03 -.979E+02 -.389E+02 0.240E+01 0.176E+01 0.194E+00 -.296E-03 -.289E-03 -.103E-02
-.685E+01 0.751E+02 0.285E+01 0.931E+01 -.774E+02 -.555E+01 -.245E+01 0.225E+01 0.269E+01 -.233E-02 0.637E-03 0.713E-03
-.524E+02 0.448E+02 -.425E+02 0.536E+02 -.477E+02 0.396E+02 -.119E+01 0.289E+01 0.293E+01 -.168E-02 -.332E-05 -.233E-03
-.182E+02 0.108E+01 -.745E+02 0.152E+02 0.425E+01 0.766E+02 0.299E+01 -.533E+01 -.211E+01 -.100E-02 -.140E-03 -.458E-03
0.775E+02 0.652E+02 0.537E+02 -.793E+02 -.668E+02 -.552E+02 0.178E+01 0.164E+01 0.149E+01 -.360E-03 0.591E-03 -.592E-03
0.720E+02 0.623E+02 0.146E+02 -.741E+02 -.631E+02 -.149E+02 0.208E+01 0.824E+00 0.335E+00 -.120E-03 -.927E-04 -.553E-03
-.746E+02 0.335E+02 -.644E+02 0.779E+02 -.401E+02 0.630E+02 -.327E+01 0.658E+01 0.137E+01 -.825E-03 -.133E-02 -.648E-03
-.144E+03 -.655E+02 -.145E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.118E+01 -.877E+00 -.769E-03 -.228E-03 -.203E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.256E+01 -.997E-01 -.148E+01 -.548E-03 -.329E-03 -.259E-03
-.468E+02 -.546E+02 0.328E+02 0.438E+02 0.545E+02 -.367E+02 0.299E+01 0.145E+00 0.390E+01 0.832E-03 -.144E-02 -.103E-02
0.350E+00 -.715E+02 -.468E+02 0.307E+00 0.727E+02 0.488E+02 -.658E+00 -.122E+01 -.203E+01 0.104E-03 -.480E-03 -.773E-03
0.118E+03 0.699E+00 0.122E+02 -.120E+03 -.177E+01 -.114E+02 0.203E+01 0.107E+01 -.781E+00 -.252E-03 -.194E-03 -.116E-02
-.214E+02 0.831E+01 0.831E+02 0.251E+02 -.118E+02 -.795E+02 -.368E+01 0.349E+01 -.363E+01 -.191E-03 -.100E-02 -.153E-02
-.834E+02 -.708E+02 0.156E+03 0.850E+02 0.714E+02 -.158E+03 -.160E+01 -.602E+00 0.141E+01 -.453E-03 -.203E-02 -.706E-03
-.134E+03 -.561E+02 0.686E+02 0.137E+03 0.559E+02 -.687E+02 -.320E+01 0.167E+00 0.138E+00 0.363E-03 -.209E-02 -.857E-03
0.409E+02 -.239E+02 0.555E+02 -.415E+02 0.283E+02 -.580E+02 0.558E+00 -.441E+01 0.250E+01 0.109E-04 0.123E-03 -.771E-03
0.939E+01 -.264E+02 -.194E+02 -.101E+02 0.279E+02 0.193E+02 0.697E+00 -.152E+01 0.551E-01 -.881E-05 -.232E-03 -.178E-03
-.758E+02 0.743E+01 0.111E+03 0.759E+02 -.655E+01 -.112E+03 -.745E-01 -.874E+00 0.139E+01 -.168E-03 -.979E-03 -.298E-03
-.153E+02 -.258E+02 0.963E+02 0.130E+02 0.298E+02 -.978E+02 0.230E+01 -.402E+01 0.156E+01 -.737E-03 -.140E-02 -.622E-03
-.131E+03 0.540E+02 0.166E+03 0.132E+03 -.546E+02 -.169E+03 -.875E+00 0.598E+00 0.298E+01 -.512E-05 -.671E-03 0.169E-03
-.105E+03 0.535E+02 0.798E+02 0.106E+03 -.542E+02 -.805E+02 -.516E+00 0.728E+00 0.707E+00 0.333E-03 -.379E-03 0.320E-03
-.453E+02 -.294E+01 -.803E+02 0.455E+02 0.263E+01 0.812E+02 -.214E+00 0.301E+00 -.837E+00 -.594E-04 0.291E-03 0.735E-03
0.232E+02 -.374E+02 -.136E+03 -.248E+02 0.383E+02 0.138E+03 0.160E+01 -.880E+00 -.269E+01 -.121E-04 0.396E-03 0.198E-03
-.179E+02 0.209E+02 -.455E+02 0.201E+02 -.245E+02 0.466E+02 -.226E+01 0.360E+01 -.113E+01 -.643E-03 0.127E-02 0.169E-02
-.281E+02 0.707E+02 0.372E+02 0.306E+02 -.737E+02 -.349E+02 -.254E+01 0.304E+01 -.234E+01 0.632E-03 -.595E-04 0.172E-02
0.406E+02 -.332E+02 0.623E+02 -.438E+02 0.381E+02 -.647E+02 0.316E+01 -.490E+01 0.234E+01 -.428E-03 0.122E-02 0.131E-02
0.657E+02 0.832E+02 0.157E+03 -.663E+02 -.848E+02 -.158E+03 0.608E+00 0.164E+01 0.112E+01 -.515E-03 0.169E-03 0.687E-03
0.834E+02 0.477E+02 0.161E+03 -.844E+02 -.486E+02 -.162E+03 0.992E+00 0.844E+00 0.174E+01 0.171E-04 -.131E-03 0.803E-03
0.184E+02 0.141E+02 0.299E+02 -.141E+02 -.196E+02 -.286E+02 -.431E+01 0.551E+01 -.134E+01 0.110E-02 -.508E-03 0.889E-03
-.892E+01 -.110E+03 -.661E+02 0.923E+01 0.112E+03 0.673E+02 -.310E+00 -.191E+01 -.127E+01 0.908E-03 -.605E-03 0.588E-03
-.449E+02 -.959E+02 -.713E+02 0.458E+02 0.966E+02 0.727E+02 -.907E+00 -.695E+00 -.135E+01 0.701E-04 0.429E-03 0.554E-03
0.634E+02 -.419E+01 0.321E+02 -.675E+02 0.610E+01 -.386E+02 0.407E+01 -.190E+01 0.649E+01 0.292E-03 0.122E-02 0.365E-03
0.112E+03 -.487E+02 -.873E+02 -.114E+03 0.497E+02 0.892E+02 0.187E+01 -.996E+00 -.190E+01 0.814E-04 0.125E-02 -.180E-03
0.108E+03 -.741E+02 -.425E+02 -.109E+03 0.748E+02 0.422E+02 0.959E+00 -.684E+00 0.331E+00 0.378E-04 0.376E-03 -.250E-03
0.452E+02 -.429E+02 0.295E+02 -.465E+02 0.438E+02 -.313E+02 0.130E+01 -.847E+00 0.181E+01 -.480E-03 -.308E-03 0.139E-03
-.270E+02 0.452E+02 0.580E+02 0.266E+02 -.450E+02 -.591E+02 0.317E+00 -.212E+00 0.110E+01 -.598E-03 -.538E-04 -.675E-03
-.610E+02 0.711E+02 0.534E+02 0.620E+02 -.716E+02 -.546E+02 -.107E+01 0.458E+00 0.123E+01 0.580E-04 0.452E-03 -.270E-03
0.108E+03 0.552E+01 0.643E+02 -.113E+03 -.535E+01 -.657E+02 0.497E+01 -.176E+00 0.149E+01 -.317E-04 -.210E-02 0.161E-02
-.130E+03 0.352E+02 -.851E+01 0.138E+03 -.364E+02 0.748E+01 -.825E+01 0.116E+01 0.103E+01 -.147E-02 0.162E-02 -.636E-03
-.410E+02 0.390E+02 0.497E+02 0.428E+02 -.406E+02 -.527E+02 -.176E+01 0.164E+01 0.301E+01 -.404E-05 -.146E-02 0.741E-03
0.826E+02 -.724E+02 -.121E+03 -.837E+02 0.749E+02 0.125E+03 0.108E+01 -.249E+01 -.470E+01 0.191E-02 -.995E-03 -.189E-02
-.969E+02 -.141E+02 0.731E+02 0.100E+03 0.130E+02 -.754E+02 -.356E+01 0.107E+01 0.234E+01 0.256E-03 -.827E-03 -.787E-03
0.696E+02 0.256E+01 -.750E+02 -.680E+02 -.405E+01 0.771E+02 -.168E+01 0.150E+01 -.204E+01 -.698E-03 -.208E-02 -.428E-03
0.307E+02 0.624E+02 0.117E+03 -.324E+02 -.641E+02 -.120E+03 0.171E+01 0.173E+01 0.352E+01 -.100E-02 -.395E-03 -.108E-02
-.534E+00 0.220E+02 -.135E+03 0.975E+00 -.226E+02 0.141E+03 -.437E+00 0.519E+00 -.542E+01 -.223E-02 0.106E-02 0.444E-03
0.114E+02 0.896E+02 0.834E+02 -.144E+02 -.966E+02 -.858E+02 0.306E+01 0.693E+01 0.238E+01 -.264E-03 -.132E-02 -.225E-02
0.656E+02 -.277E+02 0.684E+02 -.667E+02 0.283E+02 -.702E+02 0.107E+01 -.592E+00 0.174E+01 -.406E-03 0.762E-03 0.205E-02
0.133E+03 0.881E+01 0.204E+02 -.158E+03 -.239E+02 0.960E+01 0.246E+02 0.151E+02 -.300E+02 -.122E-02 0.173E-02 -.128E-02
0.625E+02 0.173E+03 -.167E+03 -.820E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 0.686E-03 0.283E-02 -.116E-02
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.181E-03 -.408E-04 0.802E-03
-.264E+02 0.284E+03 -.140E+03 0.354E+02 -.328E+03 0.175E+03 -.895E+01 0.432E+02 -.347E+02 -.378E-02 0.833E-03 0.261E-02
-.170E+03 -.276E+03 0.225E+02 0.184E+03 0.329E+03 -.301E+02 -.140E+02 -.534E+02 0.754E+01 -.128E-02 -.419E-03 0.721E-03
-.641E+02 -.230E+02 0.104E+03 0.843E+02 0.353E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 0.196E-03 -.882E-03 0.353E-03
-.102E+03 0.248E+03 -.120E+03 0.130E+03 -.295E+03 0.136E+03 -.274E+02 0.473E+02 -.163E+02 -.296E-02 -.213E-02 0.342E-02
0.157E+03 -.630E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 -.691E-04 -.271E-05 -.158E-02
-.117E+03 0.814E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.903E-03 0.143E-02 -.318E-02
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.910E+02 0.328E+02 -.441E+02 0.922E+01 0.424E-02 -.399E-03 -.352E-02
-.156E+03 -.261E+02 -.142E+03 0.187E+03 0.183E+02 0.170E+03 -.311E+02 0.774E+01 -.278E+02 -.132E-02 0.116E-02 -.468E-04
-.240E+02 0.216E+03 0.100E+02 -.262E+01 -.262E+03 -.198E+02 0.266E+02 0.462E+02 0.981E+01 0.135E-03 0.114E-02 -.404E-03
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 0.350E-03 -.253E-02 0.695E-03
0.345E+03 0.131E+03 0.807E+01 -.396E+03 -.151E+03 0.157E+01 0.502E+02 0.198E+02 -.963E+01 0.861E-03 0.203E-02 -.707E-03
-.251E+03 -.100E+03 -.263E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.405E+01 -.408E+02 0.147E-02 -.381E-02 0.331E-03
-.213E+03 -.562E+02 -.194E+03 0.234E+03 0.823E+02 0.219E+03 -.211E+02 -.261E+02 -.250E+02 -.127E-03 -.165E-02 -.429E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 0.300E-03 0.222E-02 -.164E-02
-.112E+03 -.666E+02 0.196E+03 0.156E+03 0.919E+02 -.215E+03 -.440E+02 -.254E+02 0.199E+02 -.483E-04 -.133E-02 0.939E-03
0.218E+03 0.159E+03 0.154E+02 -.269E+03 -.178E+03 -.608E+01 0.506E+02 0.187E+02 -.930E+01 -.232E-02 0.397E-03 0.626E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.382E+02 -.156E+02 -.559E-03 0.291E-02 -.183E-02
0.113E+03 -.982E+02 -.965E+02 -.121E+03 0.126E+03 0.130E+03 0.831E+01 -.278E+02 -.331E+02 0.123E-02 0.105E-02 0.741E-03
0.218E+03 0.525E+02 -.136E+03 -.243E+03 -.629E+02 0.181E+03 0.253E+02 0.104E+02 -.455E+02 0.209E-03 0.906E-03 0.115E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.426E-02 -.193E-02 0.553E-03
0.880E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.411E+02 0.857E-03 0.738E-03 0.210E-03
-.104E+02 0.829E+02 0.275E+03 0.173E+02 -.824E+02 -.331E+03 -.687E+01 -.460E+00 0.559E+02 0.251E-02 0.898E-03 -.507E-03
-.104E+02 -.422E+02 0.217E+01 0.106E+02 0.477E+02 -.444E+01 -.211E+00 -.555E+01 0.226E+01 -.419E-04 0.289E-03 0.153E-04
-.429E+01 0.563E+02 -.474E+02 0.377E+01 -.617E+02 0.499E+02 0.517E+00 0.534E+01 -.244E+01 -.266E-03 0.256E-03 -.168E-03
-.424E+02 -.140E+02 0.545E+02 0.458E+02 0.154E+02 -.591E+02 -.339E+01 -.144E+01 0.457E+01 -.103E-03 0.949E-04 0.218E-04
-.243E+02 -.424E+02 0.187E+02 0.281E+02 0.468E+02 -.182E+02 -.385E+01 -.439E+01 -.435E+00 -.147E-03 -.507E-04 -.135E-04
0.608E+02 0.204E+02 -.200E+02 -.644E+02 -.216E+02 0.243E+02 0.361E+01 0.112E+01 -.437E+01 -.399E-03 0.210E-04 0.115E-04
0.564E+02 0.469E+02 -.273E+01 -.603E+02 -.511E+02 0.218E+01 0.393E+01 0.427E+01 0.544E+00 -.337E-03 -.946E-04 -.358E-03
-.348E+02 0.258E+02 0.194E+02 0.384E+02 -.301E+02 -.213E+02 -.362E+01 0.431E+01 0.181E+01 0.136E-03 0.115E-03 -.106E-03
-.640E+02 -.491E+01 -.139E+01 0.699E+02 0.510E+01 0.196E+01 -.584E+01 -.192E+00 -.574E+00 -.125E-03 -.153E-03 -.109E-03
0.289E+02 -.351E+02 -.115E+02 -.322E+02 0.393E+02 0.138E+02 0.336E+01 -.421E+01 -.229E+01 -.162E-03 -.243E-03 -.108E-03
0.441E+02 0.109E+01 0.174E+02 -.499E+02 -.191E+01 -.174E+02 0.579E+01 0.825E+00 0.203E-01 -.356E-04 0.313E-04 0.411E-04
0.398E+02 -.227E+02 0.231E+01 -.439E+02 0.261E+02 -.485E+01 0.415E+01 -.335E+01 0.254E+01 0.104E-03 0.126E-03 -.458E-04
-.236E+02 0.309E+02 -.250E+02 0.278E+02 -.342E+02 0.275E+02 -.426E+01 0.329E+01 -.252E+01 0.226E-04 0.105E-03 -.827E-04
-.229E+01 0.380E+02 -.615E+02 0.241E+01 -.425E+02 0.655E+02 -.114E+00 0.451E+01 -.395E+01 0.142E-03 -.302E-05 -.204E-03
-.430E+02 0.233E+02 -.558E+02 0.471E+02 -.236E+02 0.600E+02 -.406E+01 0.250E+00 -.417E+01 0.136E-03 0.163E-03 -.148E-03
0.323E+02 -.249E+02 0.331E+02 -.325E+02 0.296E+02 -.368E+02 0.270E+00 -.469E+01 0.370E+01 0.157E-03 -.237E-03 -.186E-05
0.403E+02 -.270E+02 0.349E+02 -.446E+02 0.276E+02 -.388E+02 0.435E+01 -.575E+00 0.395E+01 0.162E-03 -.258E-03 -.824E-04
-.561E+02 0.215E+01 0.158E+02 0.605E+02 -.353E+01 -.195E+02 -.434E+01 0.138E+01 0.369E+01 -.135E-03 -.174E-03 0.530E-04
-.710E+02 -.911E+01 -.117E+02 0.766E+02 0.932E+01 0.133E+02 -.560E+01 -.207E+00 -.166E+01 -.318E-03 -.240E-03 -.248E-05
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.302E+02 0.268E+02 0.431E+01 -.158E+01 -.356E+01 0.115E-03 -.192E-03 0.120E-03
0.751E+02 -.191E+01 0.976E+01 -.808E+02 0.153E+01 -.114E+02 0.560E+01 0.374E+00 0.167E+01 0.253E-03 -.109E-03 -.549E-04
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.305E+02 -.470E+01 -.361E+01 0.264E+00 -.707E-04 -.212E-04 0.877E-04
0.484E+02 0.329E+02 -.624E+01 -.531E+02 -.365E+02 0.648E+01 0.468E+01 0.363E+01 -.245E+00 0.158E-04 0.486E-05 -.942E-04
0.654E+02 0.181E+02 0.124E+02 -.696E+02 -.203E+02 -.161E+02 0.417E+01 0.218E+01 0.374E+01 0.102E-03 0.128E-04 -.127E-04
0.653E+02 0.122E+02 -.874E+01 -.709E+02 -.124E+02 0.103E+02 0.557E+01 0.223E+00 -.155E+01 0.435E-04 0.317E-04 -.972E-04
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.403E+01 -.168E+01 -.383E+01 0.395E-03 -.277E-04 0.107E-03
-.711E+02 -.816E+01 -.314E+02 0.768E+02 0.791E+01 0.301E+02 -.576E+01 0.255E+00 0.133E+01 0.209E-03 -.207E-03 -.926E-04
0.120E+02 -.687E+01 0.421E+02 -.113E+02 0.715E+01 -.480E+02 -.717E+00 -.279E+00 0.589E+01 -.952E-04 0.384E-04 0.883E-04
0.484E+02 -.341E+02 0.471E+02 -.522E+02 0.369E+02 -.504E+02 0.385E+01 -.283E+01 0.329E+01 0.256E-03 -.246E-03 0.150E-03
-.188E+01 0.146E+02 -.593E+02 0.144E+01 -.144E+02 0.649E+02 0.442E+00 -.226E+00 -.569E+01 0.223E-04 0.412E-04 0.131E-03
-.375E+02 0.287E+02 -.381E+02 0.415E+02 -.314E+02 0.413E+02 -.399E+01 0.267E+01 -.318E+01 0.127E-03 -.794E-04 0.443E-03
-.403E+02 -.251E+02 -.962E+01 0.450E+02 0.287E+02 0.972E+01 -.473E+01 -.360E+01 -.102E+00 0.369E-03 0.255E-03 -.323E-04
0.556E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.337E+01 0.105E+00 0.417E-06 -.368E-04 -.109E-03
0.414E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 0.221E-03 0.286E-03 0.135E-04
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.295E+02 -.120E+02 0.589E+01 0.277E-01 0.819E+00 0.202E-03 0.879E-04 0.189E-05
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.372E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 -.348E-04 0.133E-03 0.519E-04
-.680E+02 -.666E+01 -.524E+02 0.738E+02 0.598E+01 0.540E+02 -.576E+01 0.692E+00 -.153E+01 -.596E-04 0.167E-03 0.988E-04
0.599E+01 -.262E+02 -.578E+02 -.768E+01 0.278E+02 0.630E+02 0.169E+01 -.164E+01 -.519E+01 -.250E-03 0.196E-03 0.170E-03
0.732E+02 0.113E+02 -.335E+00 -.789E+02 -.121E+02 0.149E+01 0.573E+01 0.804E+00 -.115E+01 -.321E-03 -.322E-04 -.107E-03
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 -.547E-04 -.242E-03 -.110E-03
-.409E+02 -.188E+02 0.140E+02 0.467E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.991E+00 -.253E-03 -.330E-03 -.259E-04
-.404E+02 0.217E+02 0.636E+02 0.427E+02 -.231E+02 -.688E+02 -.231E+01 0.136E+01 0.526E+01 -.291E-05 -.277E-04 0.605E-04
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.241E+01 -.138E+01 -.522E+01 -.313E-04 0.121E-03 0.377E-04
0.229E+02 0.499E+02 0.552E+02 -.230E+02 -.549E+02 -.582E+02 0.647E-01 0.503E+01 0.301E+01 -.848E-04 -.179E-03 -.491E-04
0.382E+02 0.217E+02 0.614E+02 -.418E+02 -.223E+02 -.660E+02 0.355E+01 0.624E+00 0.463E+01 -.898E-05 -.231E-03 0.289E-04
-.142E+00 -.461E+02 -.373E+02 0.425E-01 0.512E+02 0.402E+02 0.101E+00 -.506E+01 -.296E+01 0.682E-04 -.298E-03 -.258E-04
-.277E+02 -.339E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.336E+01 -.479E+00 -.477E+01 -.587E-04 -.131E-03 -.134E-03
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.138E+01 -.534E+01 0.659E-04 0.122E-03 0.109E-03
0.438E+02 -.295E+02 -.179E+02 -.487E+02 0.327E+02 0.184E+02 0.483E+01 -.311E+01 -.426E+00 0.176E-03 -.106E-03 -.234E-04
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.277E+02 -.298E+02 -.220E+01 0.153E+01 0.508E+01 0.113E-03 -.513E-04 -.196E-03
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.479E+00 0.306E-03 -.876E-04 -.924E-05
0.558E+02 0.250E+01 0.320E+02 -.613E+02 -.436E+01 -.363E+02 0.556E+01 0.186E+01 0.433E+01 -.329E-04 -.328E-04 0.337E-03
0.933E+01 -.178E+02 0.173E+02 -.123E+02 0.196E+02 -.222E+02 0.292E+01 -.180E+01 0.486E+01 -.266E-04 -.142E-03 0.295E-04
-----------------------------------------------------------------------------------------------
0.861E+01 0.489E+01 0.608E+02 -.228E-11 -.430E-12 -.846E-12 -.861E+01 -.492E+01 -.607E+02 -.195E-01 -.176E-01 -.250E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60931 6.01607 11.89024 0.008504 -0.002179 0.009990
0.30149 6.71779 12.49245 -0.004687 -0.002302 0.001231
0.38623 7.99255 11.91485 -0.000500 0.003951 -0.004668
12.77841 8.10516 10.88247 -0.000151 0.005667 -0.004937
1.30732 8.93844 12.35081 -0.007299 0.005010 -0.008895
2.11991 8.52482 13.39933 -0.004826 -0.006013 -0.002901
2.04646 7.20862 0.49080 0.002292 -0.012454 0.009335
1.14172 6.25316 0.04323 -0.002183 -0.011572 0.003360
2.89455 7.18201 1.71013 -0.006221 -0.003783 0.002538
3.01287 9.32370 0.76894 -0.001913 -0.005561 -0.001251
3.65380 9.08176 3.13731 0.004762 0.002998 0.024265
4.59188 10.10280 3.27516 0.002481 -0.001494 -0.009823
4.68070 10.81973 4.46981 0.002032 -0.001513 -0.012100
3.82397 10.49496 5.51932 -0.003517 -0.004497 0.001754
2.89202 9.45644 5.39098 0.005667 0.001411 -0.015595
2.80720 8.74980 4.20476 0.006928 0.013533 0.001558
4.47010 12.29949 7.04089 0.001023 0.007614 0.004592
5.85803 12.40184 7.07822 0.013096 -0.000080 -0.001427
6.43798 0.05645 7.62855 0.006514 0.002414 -0.002316
5.62731 1.06214 8.15683 -0.004916 -0.003530 0.004929
4.23488 0.96688 8.07751 0.008710 -0.007318 -0.001444
3.66288 13.31873 7.53341 -0.008469 0.009978 0.003554
7.18034 2.08519 9.85695 0.000633 0.001385 0.006603
7.30133 3.45606 10.42490 -0.001711 0.003840 0.002543
6.34221 4.26988 9.81416 0.000212 0.002363 0.002202
5.65453 3.47143 8.77680 0.008086 0.015025 0.008166
6.13784 5.60077 10.16646 -0.012050 0.005554 -0.010342
7.01184 6.08405 11.13210 0.003499 -0.004875 -0.001305
7.99106 5.27778 11.71785 0.003963 0.003440 0.003777
8.16047 3.93310 11.40864 0.009489 -0.006914 0.011242
8.84438 6.13159 12.57170 0.006430 0.003658 -0.000159
7.20442 7.47653 11.61773 0.006949 0.013356 -0.000454
9.26415 8.59041 12.56880 0.003801 -0.001861 0.003016
10.26305 8.49759 0.07671 -0.006354 -0.006250 0.002230
11.25288 9.47066 0.11305 -0.009347 -0.005995 0.000619
11.22565 10.56053 12.67704 0.016119 0.012742 0.002415
10.19518 10.66463 11.74287 -0.010230 -0.005669 -0.005572
9.21587 9.67805 11.68188 0.003464 -0.000359 -0.007163
12.58137 11.96939 0.46111 -0.004233 0.001278 0.002951
0.44995 12.10304 0.83708 0.010636 -0.004147 0.005224
0.76898 12.50448 2.14050 0.003655 -0.001061 0.003015
13.20942 12.80671 3.03253 0.001048 0.001949 -0.004352
11.87574 12.78139 2.60125 0.001321 0.001176 0.005258
11.55679 12.34901 1.33017 0.001198 0.000644 0.007352
12.55415 12.33606 5.32860 0.008199 0.001971 -0.006842
12.60753 13.05576 6.60608 0.011746 -0.001356 0.001632
0.19228 0.50319 6.50556 0.014468 -0.000524 -0.003707
0.67714 0.54844 5.08074 -0.002907 0.000988 0.003057
0.61553 1.19253 7.63970 0.000310 -0.005171 0.003268
13.31983 0.98870 8.79144 -0.007748 -0.006892 0.000421
12.15402 0.22801 8.76690 -0.004011 0.002250 0.009820
11.78608 12.91639 7.71267 -0.004501 -0.001628 -0.002593
11.45717 0.33675 10.06037 -0.003364 -0.004305 0.003393
0.05174 1.51109 10.20819 -0.008292 0.023283 0.011344
11.92093 1.49942 12.22135 0.000460 -0.006414 0.003126
10.57062 1.51418 12.61897 -0.003058 -0.000188 -0.000680
10.20480 1.93117 0.41612 -0.000296 0.004210 -0.002742
11.17500 2.39941 1.30362 -0.000929 0.000980 -0.003772
12.52081 2.36159 0.93076 0.004270 -0.002844 -0.009183
12.89438 1.92037 13.14715 -0.004031 -0.004472 -0.007800
9.78045 3.39759 3.06637 0.007225 -0.005716 -0.005696
8.82745 4.04069 2.26901 -0.000636 -0.001407 -0.003770
7.76490 4.72487 2.86649 -0.010937 0.002925 -0.002140
7.64121 4.76851 4.25367 0.003810 0.004632 -0.003738
8.58925 4.10764 5.04816 0.003032 -0.002968 -0.005381
9.64750 3.42253 4.46323 -0.009084 0.004419 0.002446
5.40579 5.39542 5.42101 -0.000261 0.000055 -0.005317
5.13157 6.53582 6.37025 0.001615 0.004002 -0.002988
6.24255 7.38784 6.36278 -0.005794 -0.006617 -0.005397
7.18582 6.89890 5.33549 0.018598 -0.010130 -0.012962
6.39089 8.46785 7.22954 -0.008094 0.004556 0.005314
5.32108 8.67786 8.08736 -0.003080 -0.000116 0.004528
4.16574 7.89474 8.04641 -0.000005 -0.000841 0.000765
4.03833 6.79175 7.19893 -0.000961 -0.008484 -0.005421
3.16525 8.51877 8.95819 -0.003535 -0.005692 -0.003676
5.12429 9.77783 9.06189 0.001180 -0.008965 -0.003730
3.06214 10.80661 10.03340 -0.001181 0.002454 0.008587
1.69869 10.96213 9.76312 -0.017046 0.014154 0.003120
1.03046 12.12990 10.12177 -0.003686 0.008833 0.001659
1.73521 13.20716 10.66684 -0.003327 0.002678 0.005922
3.06582 13.00863 11.05073 -0.010691 0.005229 0.000455
3.72138 11.81236 10.76090 0.005209 -0.007692 -0.000035
1.49885 3.66423 10.06092 -0.003440 -0.002350 -0.006809
0.09982 3.08555 10.21778 -0.000919 -0.000515 -0.004932
12.57118 3.61008 9.23263 0.013830 0.000868 0.006407
12.96707 4.31758 8.14935 0.007401 0.009463 -0.004401
0.90474 4.54349 7.86876 -0.009845 0.002084 -0.009125
1.86314 4.20319 8.76012 0.001966 -0.000332 -0.001016
11.08279 5.88243 7.94389 0.007988 -0.000997 -0.001030
10.87441 7.00924 7.03093 0.003135 0.001670 0.001780
11.51553 6.72427 5.81620 -0.003232 0.006276 0.010237
12.30032 5.47731 5.99856 -0.002744 -0.006627 0.004760
11.38997 7.55292 4.70421 -0.008377 0.005067 0.014559
10.63537 8.70075 4.92502 0.001425 -0.006009 -0.002002
10.11579 9.03182 6.17869 0.002877 -0.009297 -0.001672
10.19389 8.19259 7.27731 0.003377 -0.005899 -0.009105
9.33754 10.27937 6.05835 0.003331 -0.003670 0.001934
10.10074 9.68544 3.94935 -0.004340 -0.003757 0.006338
8.61596 11.71137 4.17760 0.001096 0.002670 -0.000260
7.81908 11.59931 3.03436 -0.000083 0.003078 0.003529
7.02468 12.67094 2.62699 -0.000662 0.006030 0.005429
7.03081 0.38708 3.34034 0.002629 -0.008854 0.000663
7.87193 0.51209 4.45106 0.000177 0.005108 0.006206
8.66511 12.92143 4.88123 0.008424 -0.004957 0.011718
5.58043 1.74074 1.94577 0.004149 0.003892 0.000134
4.39252 2.46911 2.05164 -0.001703 0.006213 0.010597
3.74858 2.87629 0.88652 -0.009472 0.003152 -0.006102
4.26889 2.58374 13.10141 0.003607 -0.002454 0.002285
5.45332 1.85228 13.02012 -0.008084 0.000956 0.007516
6.12933 1.42117 0.70197 -0.000023 -0.000206 -0.005860
12.06738 6.90827 10.97478 0.006397 -0.003834 0.002148
3.39236 8.50148 1.86550 -0.000258 -0.001992 0.001422
6.18650 2.17133 8.84699 0.000330 0.003330 -0.001305
8.40660 7.46878 12.37066 -0.003409 -0.003852 -0.007031
13.38840 13.02745 4.43095 0.000807 0.001648 -0.009937
12.28304 1.07545 10.90728 0.004314 0.005119 0.000479
6.71857 5.64677 4.91442 -0.002100 0.004321 0.001102
3.76677 9.68541 9.49627 0.002470 -0.015447 -0.006227
12.04541 5.04401 7.34467 0.001035 0.001705 -0.002386
9.31194 10.59420 4.69625 -0.012074 0.012731 -0.017802
3.78697 11.12756 6.73690 -0.003672 -0.002436 0.013554
12.18906 4.89195 12.13221 -0.001555 -0.009677 0.004088
12.53533 9.01100 10.09772 -0.008279 0.007172 -0.011278
3.09388 6.25427 2.47920 0.001123 -0.003302 0.007097
3.32069 10.49625 0.62479 0.002583 0.002696 0.003870
12.25586 11.50490 12.67650 0.008985 0.008112 0.000543
7.75930 1.06987 10.20233 -0.003284 -0.004461 0.002670
4.79774 3.84727 7.98831 0.004392 -0.002108 -0.006815
9.76370 5.77047 13.28880 0.005104 -0.003554 0.003110
6.49135 8.44626 11.40818 -0.007537 0.010476 -0.007825
10.92658 2.78095 2.61481 -0.006975 0.002226 0.000563
11.94402 11.30184 5.09204 -0.000377 0.002673 -0.001656
1.51026 1.27903 4.57675 -0.000361 -0.002631 0.000617
10.34373 13.35146 10.33977 -0.010425 -0.008918 0.004733
2.26311 3.74248 11.02932 -0.004669 -0.003726 -0.007141
1.23494 1.02482 10.84596 0.005042 -0.015430 -0.004532
4.70416 4.44965 5.12896 -0.000413 -0.001725 -0.000201
8.18190 7.45827 4.89781 0.002613 -0.005173 -0.004553
2.02698 8.11772 9.17211 -0.003072 0.001730 0.004799
5.93741 10.61745 9.40156 -0.011418 -0.005029 -0.004714
6.20323 1.45859 3.14827 0.003906 0.004069 0.004892
10.53720 5.67819 9.02677 -0.013713 -0.001062 0.018777
13.04829 4.91441 5.21844 -0.009441 0.003974 0.005800
8.77999 10.89463 6.96434 0.012092 -0.012836 -0.011754
10.23934 9.70526 2.74119 -0.004405 0.006499 -0.001373
1.34783 9.94671 11.94365 -0.005175 -0.016319 -0.000629
1.04772 5.26581 0.49723 0.004722 0.018659 0.002806
5.22840 10.36465 2.43244 0.003379 0.008216 0.010619
5.39510 11.63562 4.56172 -0.001256 0.004377 0.004611
2.21530 9.24209 6.21848 -0.003885 0.009568 0.004763
2.06644 7.95792 4.09389 -0.002045 0.012970 0.001673
6.50373 11.59905 6.73017 0.003827 -0.008615 -0.003259
7.52113 0.11134 7.72338 0.006325 -0.001641 -0.003926
3.60976 1.74520 8.50847 -0.004958 0.002921 -0.000231
2.58598 13.17493 7.52578 -0.017753 0.000511 -0.002167
5.37526 6.21973 9.69529 0.016343 -0.009143 0.003709
8.93755 3.32421 11.87156 -0.008355 0.008240 -0.003194
10.28194 7.68517 0.79554 0.002036 0.014162 -0.001811
12.02467 9.42417 0.87983 0.000253 0.006738 -0.002823
10.15318 11.51422 11.06376 0.011689 -0.005061 0.004325
8.41793 9.76542 10.94459 0.017459 0.001680 0.007488
1.24811 11.84347 0.14194 0.003894 -0.003417 -0.003586
1.81184 12.54068 2.45794 -0.006669 -0.004841 -0.001284
11.07851 13.07848 3.28230 0.000060 -0.004083 -0.006239
10.51755 12.28080 1.01305 -0.009429 -0.002238 -0.003786
1.48090 1.85282 7.60761 0.003930 -0.006554 -0.003777
10.92441 12.24771 7.74732 -0.013253 0.000174 -0.003676
9.80346 1.13863 11.94400 0.005582 0.001524 -0.001784
9.15663 1.89453 0.71100 -0.007488 -0.003613 -0.003452
13.28034 2.68125 1.64601 -0.003623 -0.000924 0.005531
0.48187 1.87898 12.89336 0.004789 0.000390 0.007647
8.95025 4.07417 1.18973 0.001770 0.001198 0.004372
7.04533 5.26057 2.24533 -0.000749 -0.005911 -0.002179
8.50438 4.15450 6.13644 -0.000223 0.001233 -0.005124
10.39873 2.91793 5.07267 0.004087 0.002799 -0.001672
7.26535 9.11792 7.23945 0.004078 -0.001145 -0.004983
3.14149 6.17652 7.18079 -0.002998 -0.000465 -0.001590
1.12298 10.16284 9.30414 -0.006366 -0.002656 -0.004895
13.43139 12.15438 9.96380 -0.000837 0.000141 -0.002567
3.59685 0.33726 11.53445 -0.002411 0.005897 0.003158
4.76113 11.68918 11.05024 0.009354 0.007417 0.007754
13.24279 3.38255 11.22951 -0.000628 0.001863 -0.009199
11.51540 3.44294 9.44064 -0.002201 0.001062 -0.001314
1.17460 5.02178 6.92680 0.000872 -0.006791 -0.004735
2.91479 4.42148 8.58002 0.002567 -0.003630 -0.007703
11.81946 7.30319 3.73396 0.001627 0.003562 -0.016258
9.74368 8.43651 8.23954 0.000687 -0.005301 0.014126
7.79543 10.66177 2.47986 -0.001432 -0.008913 0.002085
6.36621 12.55710 1.76787 -0.006677 -0.004160 -0.015172
7.85920 1.44754 5.00642 0.001341 0.005996 -0.002684
9.29834 13.01304 5.76104 0.002511 0.007010 0.012162
4.00655 2.72089 3.04066 0.008534 0.001179 -0.001289
2.83079 3.46105 0.96323 -0.007047 0.002108 0.005686
5.86867 1.57222 12.05230 0.003382 -0.007968 -0.009744
7.06673 0.87242 0.62345 0.001112 -0.002440 0.002721
11.28635 6.65333 10.36132 0.009998 -0.002317 0.005098
3.74693 2.90401 12.20213 -0.003558 -0.000096 0.000587
-----------------------------------------------------------------------------------
total drift: -0.019352 -0.046472 0.035934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4945935649 eV
energy without entropy= -1428.5433397845 energy(sigma->0) = -1428.51084230
d Force = 0.2857092E-03[ 0.156E-03, 0.416E-03] d Energy = 0.3178331E-03-0.321E-04
d Force =-0.7200785E+00[-0.720E+00,-0.720E+00] d Ewald =-0.7200796E+00 0.114E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000318 1 .order -0.000286 -0.000416 -0.000156
(g-gl).g = 0.212E-02 g.g = 0.190E-02 gl.gl = 0.184E-02
g(Force) = 0.190E-02 g(Stress)= 0.000E+00 ortho =-0.155E-03
gamma = 1.15210
trial = 0.24110
opt step = 0.38523 (harmonic = 0.38523) maximal distance =0.00264030
next E = -1428.494608 (d E = -0.00033)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7523558E-05 (-0.5255251E-02)
number of electron 692.0000049 magnetization
augmentation part 29.5104541 magnetization
free energy = -0.142849460042E+04 energy without entropy= -0.142854339059E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.8831373E-04 (-0.1093163E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5103597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
0.9739
free energy = -0.142849468873E+04 energy without entropy= -0.142854350150E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.6001086E-05 (-0.2313312E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5103597 magnetization
free energy = -0.142849468273E+04 energy without entropy= -0.142854348420E+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 -57.1266 2 -55.2142 3 -55.2315 4 -57.1453 5 -55.0752
6 -55.2790 7 -55.2973 8 -55.1831 9 -57.2195 10 -57.2417
11 -55.3336 12 -54.4178 13 -54.3002 14 -55.8531 15 -54.3544
16 -54.4707 17 -55.6659 18 -54.2421 19 -54.3407 20 -55.3861
21 -54.3946 22 -54.2304 23 -57.4067 24 -55.5161 25 -55.5134
26 -57.4515 27 -55.4170 28 -55.5226 29 -55.4871 30 -55.3343
31 -57.3822 32 -57.4320 33 -55.3041 34 -54.1092 35 -54.0611
36 -55.4195 37 -53.8704 38 -54.1317 39 -55.5624 40 -54.1279
41 -54.2967 42 -55.2460 43 -54.2564 44 -54.1140 45 -57.2956
46 -55.3195 47 -55.4026 48 -57.2896 49 -55.2705 50 -55.4751
51 -55.2400 52 -55.1853 53 -56.9270 54 -57.4871 55 -55.3654
56 -54.1952 57 -54.2831 58 -55.6921 59 -54.1681 60 -54.2635
61 -55.9732 62 -54.3782 63 -54.5520 64 -55.3964 65 -54.6583
66 -54.5007 67 -57.2074 68 -55.3804 69 -55.3787 70 -57.2670
71 -55.2189 72 -55.3228 73 -55.3690 74 -55.3012 75 -57.3103
76 -57.1616 77 -55.2952 78 -54.1594 79 -54.2139 80 -55.7404
81 -54.1267 82 -54.1732 83 -56.4367 84 -55.0115 85 -55.0083
86 -56.0230 87 -55.1689 88 -54.6053 89 -57.8512 90 -55.5844
91 -55.5911 92 -57.7029 93 -55.3979 94 -55.4256 95 -55.4072
96 -55.3870 97 -57.3345 98 -57.2768 99 -55.4322 100 -54.5293
101 -54.4151 102 -55.8477 103 -54.3000 104 -54.5054 105 -55.4493
106 -53.7778 107 -53.8380 108 -53.6338 109 -53.9662 110 -54.0349
111 -70.2520 112 -70.5985 113 -70.8934 114 -70.8515 115 -70.6756
116 -70.5508 117 -70.5816 118 -70.6838 119 -71.1674 120 -70.7840
121 -77.2449 122 -75.8188 123 -75.7898 124 -75.9206 125 -75.9803
126 -76.8450 127 -76.0790 128 -76.1738 129 -76.1238 130 -76.1361
131 -77.2873 132 -76.0772 133 -75.9248 134 -75.5102 135 -75.7443
136 -77.1819 137 -75.8381 138 -76.0024 139 -75.9969 140 -75.8696
141 -77.1203 142 -76.6780 143 -76.4264 144 -76.0492 145 -75.9697
146 -37.9312 147 -38.0858 148 -37.6030 149 -37.6176 150 -37.7359
151 -37.7441 152 -37.4616 153 -37.4905 154 -37.7341 155 -37.6335
156 -38.3856 157 -38.1925 158 -37.2666 159 -37.3973 160 -36.9423
161 -37.2629 162 -37.3181 163 -37.4044 164 -37.5611 165 -37.4242
166 -38.2690 167 -38.1020 168 -37.2280 169 -37.7063 170 -37.3954
171 -37.4228 172 -37.6120 173 -37.7104 174 -38.0185 175 -37.8507
176 -38.1596 177 -38.2496 178 -37.2587 179 -37.6625 180 -37.3623
181 -37.1882 182 -37.8486 183 -38.0934 184 -38.1703 185 -37.7294
186 -38.3183 187 -38.3529 188 -37.6903 189 -37.7328 190 -37.5864
191 -37.8006 192 -36.8713 193 -37.0341 194 -37.3287 195 -37.5643
196 -39.8300 197 -36.7974
E-fermi : -0.3763 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9712 2.00000
2 -22.6556 2.00000
3 -22.6385 2.00000
4 -22.6076 2.00000
5 -22.5942 2.00000
6 -22.5560 2.00000
7 -22.5503 2.00000
8 -22.5168 2.00000
9 -22.4439 2.00000
10 -22.4232 2.00000
11 -22.3801 2.00000
12 -22.3753 2.00000
13 -22.3338 2.00000
14 -22.2591 2.00000
15 -22.2020 2.00000
16 -22.0834 2.00000
17 -22.0668 2.00000
18 -21.9577 2.00000
19 -21.9120 2.00000
20 -21.8709 2.00000
21 -21.8626 2.00000
22 -21.8448 2.00000
23 -21.7777 2.00000
24 -21.7166 2.00000
25 -21.4783 2.00000
26 -20.2575 2.00000
27 -19.9326 2.00000
28 -19.8648 2.00000
29 -19.8601 2.00000
30 -19.7498 2.00000
31 -19.7109 2.00000
32 -19.7105 2.00000
33 -19.6780 2.00000
34 -19.6377 2.00000
35 -19.3592 2.00000
36 -18.1459 2.00000
37 -18.0807 2.00000
38 -17.9512 2.00000
39 -17.9159 2.00000
40 -17.7280 2.00000
41 -17.2649 2.00000
42 -17.1132 2.00000
43 -17.0954 2.00000
44 -16.9579 2.00000
45 -16.8814 2.00000
46 -16.8227 2.00000
47 -16.7483 2.00000
48 -16.6681 2.00000
49 -16.5693 2.00000
50 -16.3874 2.00000
51 -16.0020 2.00000
52 -15.9346 2.00000
53 -15.8417 2.00000
54 -15.7323 2.00000
55 -15.6002 2.00000
56 -15.3401 2.00000
57 -15.2591 2.00000
58 -15.2282 2.00000
59 -15.0525 2.00000
60 -14.9827 2.00000
61 -14.9667 2.00000
62 -14.7631 2.00000
63 -14.7320 2.00000
64 -14.7036 2.00000
65 -14.4026 2.00000
66 -14.3201 2.00000
67 -14.2702 2.00000
68 -14.1972 2.00000
69 -14.1764 2.00000
70 -14.1536 2.00000
71 -14.0634 2.00000
72 -14.0069 2.00000
73 -13.9642 2.00000
74 -13.9521 2.00000
75 -13.9053 2.00000
76 -13.8459 2.00000
77 -13.6928 2.00000
78 -13.6280 2.00000
79 -13.4713 2.00000
80 -13.3646 2.00000
81 -13.0211 2.00000
82 -12.9001 2.00000
83 -12.8682 2.00000
84 -12.7631 2.00000
85 -12.6399 2.00000
86 -12.5418 2.00000
87 -12.5303 2.00000
88 -12.4841 2.00000
89 -12.4258 2.00000
90 -12.2653 2.00000
91 -12.1525 2.00000
92 -11.9843 2.00000
93 -11.9448 2.00000
94 -11.7176 2.00000
95 -11.6860 2.00000
96 -11.5995 2.00000
97 -11.4431 2.00000
98 -11.4299 2.00000
99 -11.3008 2.00000
100 -11.1865 2.00000
101 -11.1473 2.00000
102 -11.0512 2.00000
103 -11.0220 2.00000
104 -10.9751 2.00000
105 -10.9517 2.00000
106 -10.8770 2.00000
107 -10.8151 2.00000
108 -10.6680 2.00000
109 -10.6278 2.00000
110 -10.5488 2.00000
111 -10.5279 2.00000
112 -10.5061 2.00000
113 -10.3982 2.00000
114 -10.3548 2.00000
115 -10.3140 2.00000
116 -10.2506 2.00000
117 -10.2465 2.00000
118 -10.1802 2.00000
119 -10.1627 2.00000
120 -10.0789 2.00000
121 -10.0355 2.00000
122 -9.9841 2.00000
123 -9.8983 2.00000
124 -9.7781 2.00000
125 -9.6897 2.00000
126 -9.5506 2.00000
127 -9.4503 2.00000
128 -9.3961 2.00000
129 -9.3069 2.00000
130 -9.1960 2.00000
131 -9.1535 2.00000
132 -9.0960 2.00000
133 -9.0757 2.00000
134 -9.0213 2.00000
135 -8.9283 2.00000
136 -8.8395 2.00000
137 -8.7948 2.00000
138 -8.7803 2.00000
139 -8.7637 2.00000
140 -8.6849 2.00000
141 -8.6735 2.00000
142 -8.4442 2.00000
143 -8.3815 2.00000
144 -8.3280 2.00000
145 -8.2623 2.00000
146 -8.1218 2.00000
147 -8.0841 2.00000
148 -8.0578 2.00000
149 -7.9941 2.00000
150 -7.8834 2.00000
151 -7.8418 2.00000
152 -7.8239 2.00000
153 -7.7736 2.00000
154 -7.7616 2.00000
155 -7.6902 2.00000
156 -7.6478 2.00000
157 -7.6033 2.00000
158 -7.5524 2.00000
159 -7.5093 2.00000
160 -7.4041 2.00000
161 -7.3680 2.00000
162 -7.3209 2.00000
163 -7.2793 2.00000
164 -7.1926 2.00000
165 -7.1731 2.00000
166 -7.1368 2.00000
167 -7.1167 2.00000
168 -7.1001 2.00000
169 -7.0938 2.00000
170 -7.0804 2.00000
171 -7.0303 2.00000
172 -7.0085 2.00000
173 -6.9965 2.00000
174 -6.9797 2.00000
175 -6.9412 2.00000
176 -6.9127 2.00000
177 -6.8883 2.00000
178 -6.8648 2.00000
179 -6.8311 2.00000
180 -6.7991 2.00000
181 -6.7895 2.00000
182 -6.7716 2.00000
183 -6.7237 2.00000
184 -6.7176 2.00000
185 -6.6662 2.00000
186 -6.6642 2.00000
187 -6.6380 2.00000
188 -6.6158 2.00000
189 -6.5664 2.00000
190 -6.5504 2.00000
191 -6.5011 2.00000
192 -6.4553 2.00000
193 -6.4364 2.00000
194 -6.4163 2.00000
195 -6.3745 2.00000
196 -6.3569 2.00000
197 -6.3536 2.00000
198 -6.3328 2.00000
199 -6.3133 2.00000
200 -6.2699 2.00000
201 -6.2482 2.00000
202 -6.2039 2.00000
203 -6.1713 2.00000
204 -6.1580 2.00000
205 -6.1233 2.00000
206 -6.1012 2.00000
207 -6.0837 2.00000
208 -6.0749 2.00000
209 -6.0282 2.00000
210 -6.0026 2.00000
211 -5.9826 2.00000
212 -5.9725 2.00000
213 -5.9271 2.00000
214 -5.9195 2.00000
215 -5.8929 2.00000
216 -5.8833 2.00000
217 -5.8685 2.00000
218 -5.8452 2.00000
219 -5.8266 2.00000
220 -5.8028 2.00000
221 -5.7754 2.00000
222 -5.7475 2.00000
223 -5.7299 2.00000
224 -5.6885 2.00000
225 -5.6676 2.00000
226 -5.6582 2.00000
227 -5.6147 2.00000
228 -5.5926 2.00000
229 -5.5531 2.00000
230 -5.5287 2.00000
231 -5.5075 2.00000
232 -5.4946 2.00000
233 -5.4935 2.00000
234 -5.4388 2.00000
235 -5.4278 2.00000
236 -5.3784 2.00000
237 -5.3549 2.00000
238 -5.3342 2.00000
239 -5.3027 2.00000
240 -5.2840 2.00000
241 -5.2604 2.00000
242 -5.2315 2.00000
243 -5.2178 2.00000
244 -5.1839 2.00000
245 -5.1640 2.00000
246 -5.1534 2.00000
247 -5.0959 2.00000
248 -5.0795 2.00000
249 -5.0684 2.00000
250 -5.0547 2.00000
251 -5.0338 2.00000
252 -4.9868 2.00000
253 -4.9556 2.00000
254 -4.9407 2.00000
255 -4.9130 2.00000
256 -4.8937 2.00000
257 -4.8289 2.00000
258 -4.8180 2.00000
259 -4.7936 2.00000
260 -4.7594 2.00000
261 -4.7445 2.00000
262 -4.7111 2.00000
263 -4.6692 2.00000
264 -4.6168 2.00000
265 -4.6059 2.00000
266 -4.5387 2.00000
267 -4.4660 2.00000
268 -4.3726 2.00000
269 -4.3214 2.00000
270 -4.2913 2.00000
271 -4.2687 2.00000
272 -4.1231 2.00000
273 -4.1184 2.00000
274 -4.0867 2.00000
275 -4.0585 2.00000
276 -3.9693 2.00000
277 -3.9664 2.00000
278 -3.8459 2.00000
279 -3.7903 2.00000
280 -3.6841 2.00000
281 -3.5817 2.00000
282 -3.5402 2.00000
283 -3.4281 2.00000
284 -3.4203 2.00000
285 -3.3976 2.00000
286 -3.3852 2.00000
287 -3.2503 2.00000
288 -3.1124 2.00000
289 -3.0395 2.00000
290 -2.9648 2.00000
291 -2.9132 2.00000
292 -2.8830 2.00000
293 -2.8487 2.00000
294 -2.8462 2.00000
295 -2.8267 2.00000
296 -2.7905 2.00000
297 -2.7599 2.00000
298 -2.7294 2.00000
299 -2.7189 2.00000
300 -2.6580 2.00000
301 -2.6113 2.00000
302 -2.6045 2.00000
303 -2.5770 2.00000
304 -2.5381 2.00000
305 -2.4917 2.00000
306 -2.4707 2.00000
307 -2.4515 2.00000
308 -2.3699 2.00000
309 -2.3550 2.00000
310 -2.3484 2.00000
311 -2.3319 2.00000
312 -2.2985 2.00000
313 -2.2779 2.00000
314 -2.2674 2.00000
315 -2.2111 2.00000
316 -2.1958 2.00000
317 -2.1646 2.00000
318 -2.0538 2.00000
319 -1.9672 2.00000
320 -1.9168 2.00000
321 -1.8737 2.00000
322 -1.8389 2.00000
323 -1.8278 2.00000
324 -1.7942 2.00000
325 -1.7832 2.00000
326 -1.7693 2.00000
327 -1.7526 2.00000
328 -1.7206 2.00000
329 -1.6638 2.00000
330 -1.6232 2.00000
331 -1.6167 2.00000
332 -1.5389 2.00000
333 -1.5280 2.00000
334 -1.4828 2.00000
335 -1.4765 2.00000
336 -1.4454 2.00000
337 -1.4303 2.00000
338 -1.3913 2.00000
339 -1.3716 2.00000
340 -1.2978 2.00000
341 -1.1862 2.00000
342 -0.8750 2.00238
343 -0.7013 2.04382
344 -0.6292 2.07045
345 -0.5340 1.97406
346 -0.5133 1.90929
347 0.5084 -0.00000
348 0.6133 -0.00000
349 0.8107 -0.00000
350 0.8703 -0.00000
351 1.0468 -0.00000
352 1.1731 -0.00000
353 1.6275 -0.00000
354 1.6462 -0.00000
355 1.7957 -0.00000
356 1.8183 -0.00000
357 1.8685 -0.00000
358 1.9366 -0.00000
359 1.9519 -0.00000
360 2.1382 -0.00000
361 2.2021 -0.00000
362 2.7058 -0.00000
363 2.9409 -0.00000
364 3.0391 -0.00000
365 3.0500 -0.00000
366 3.1040 -0.00000
367 3.1926 -0.00000
368 3.2154 -0.00000
369 3.2485 -0.00000
370 3.3301 -0.00000
371 3.3447 -0.00000
372 3.3823 -0.00000
373 3.4091 -0.00000
374 3.5012 -0.00000
375 3.5720 -0.00000
376 3.5748 -0.00000
377 3.6158 -0.00000
378 3.6373 -0.00000
379 3.7153 -0.00000
380 3.8019 -0.00000
381 3.8397 -0.00000
382 4.0169 -0.00000
383 4.0987 -0.00000
384 4.2010 -0.00000
385 4.4270 -0.00000
386 4.5923 -0.00000
387 4.6261 -0.00000
388 4.6572 -0.00000
389 4.6811 -0.00000
390 4.6979 -0.00000
391 4.7512 -0.00000
392 4.7843 -0.00000
393 4.8262 -0.00000
394 4.8493 -0.00000
395 4.8964 -0.00000
396 4.9649 0.00000
397 4.9842 0.00000
398 5.0137 0.00000
399 5.0336 0.00000
400 5.0578 0.00000
401 5.0742 0.00000
402 5.1225 0.00000
403 5.1319 0.00000
404 5.1638 0.00000
405 5.2470 0.00000
406 5.2750 0.00000
407 5.4047 0.00000
408 5.4504 0.00000
409 5.4993 0.00000
410 5.5621 0.00000
411 5.6363 0.00000
412 5.7005 0.00000
413 5.7403 0.00000
414 5.8320 0.00000
415 5.9067 0.00000
416 5.9767 0.00000
417 6.0203 0.00000
418 6.1136 0.00000
419 6.1830 0.00000
420 6.2069 0.00000
421 6.2510 0.00000
422 6.3087 0.00000
423 6.3573 0.00000
424 6.3933 0.00000
425 6.4037 0.00000
426 6.4609 0.00000
427 6.5469 0.00000
428 6.5960 0.00000
429 6.6278 0.00000
430 6.7065 0.00000
431 6.7306 0.00000
432 6.7482 0.00000
433 6.7619 0.00000
434 6.8116 0.00000
435 6.8217 0.00000
436 6.8813 0.00000
437 6.9154 0.00000
438 6.9449 0.00000
439 6.9677 0.00000
440 7.0265 0.00000
441 7.0341 0.00000
442 7.0628 0.00000
443 7.1075 0.00000
444 7.1654 0.00000
445 7.1751 0.00000
446 7.2074 0.00000
447 7.2268 0.00000
448 7.2579 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.454 -0.031 -0.314 -0.106 -0.004 -0.070
-4.358 2.233 0.287 0.052 0.240 0.067 0.003 0.045
-0.454 0.287 1.889 -0.198 0.246 0.204 -0.039 0.035
-0.031 0.052 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.314 0.240 0.246 0.209 1.525 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3805.50853 70.14670 -2986.95319 -201.20820 2293.71541 1131.47829
Hartree 6005.34132 9644.82111 6507.76189 -321.57399 1167.80737 215.15392
E(xc) -2772.64358 -2774.53324 -2772.25053 0.98258 5.90440 4.91003
Local -10834.77651-18442.35983-12213.01891 549.32861 -3388.14142 -1266.50731
n-local -1260.06221 -1258.84579 -1258.07673 -8.09852 0.00544 -5.21274
augment 137.05269 139.36449 140.80622 -0.36550 2.27794 0.23585
Kinetic 11611.07533 11705.39974 11662.55000 -17.56262 -83.68320 -75.70443
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2224027 -15.7077487 -18.8821663 1.5023554 -2.1140594 4.3536089
in kB -12.5993077 -10.2956307 -12.3763000 0.9847176 -1.3856584 2.8535693
external PRESSURE = -11.7570795 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.136E+02 -.765E+02 0.528E+02 0.147E+02 0.788E+02 -.353E+01 -.115E+01 -.226E+01 -.921E-03 0.597E-04 -.268E-03
-.558E+02 0.708E+02 -.959E+02 0.564E+02 -.714E+02 0.964E+02 -.523E+00 0.662E+00 -.583E+00 -.541E-03 -.448E-03 -.161E-02
-.517E+02 -.251E+02 -.192E+02 0.524E+02 0.261E+02 0.190E+02 -.604E+00 -.105E+01 0.198E+00 -.811E-03 0.112E-02 -.164E-02
-.290E+02 -.296E+01 -.402E+01 0.326E+02 0.381E+01 0.666E+01 -.355E+01 -.842E+00 -.265E+01 -.643E-03 -.856E-03 0.542E-03
-.541E+02 -.756E+02 -.460E+01 0.543E+02 0.790E+02 0.292E+01 -.161E+00 -.339E+01 0.167E+01 0.128E-03 0.558E-03 -.121E-02
-.596E+02 -.745E+01 0.247E+01 0.591E+02 0.793E+01 -.362E+01 0.523E+00 -.485E+00 0.114E+01 0.446E-03 -.383E-03 -.194E-02
-.398E+02 0.109E+03 -.431E+02 0.394E+02 -.111E+03 0.428E+02 0.451E+00 0.107E+01 0.282E+00 0.638E-03 -.758E-03 -.294E-02
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.126E+03 0.248E+00 0.292E+01 -.119E+01 0.184E-02 0.933E-05 -.214E-02
-.963E+01 0.698E+02 0.274E+02 0.712E+01 -.706E+02 -.309E+02 0.251E+01 0.815E+00 0.348E+01 0.248E-02 -.102E-02 -.256E-02
-.447E+02 0.232E+02 0.223E+02 0.419E+02 -.251E+02 -.252E+02 0.288E+01 0.195E+01 0.287E+01 0.651E-03 -.340E-03 -.160E-02
-.327E+02 0.227E+02 0.839E+01 0.340E+02 -.202E+02 -.283E+01 -.130E+01 -.254E+01 -.554E+01 0.846E-03 -.170E-02 0.410E-03
-.975E+02 -.431E+02 0.117E+03 0.991E+02 0.438E+02 -.118E+03 -.153E+01 -.679E+00 0.127E+01 0.538E-03 -.130E-02 0.257E-03
-.614E+02 -.897E+02 0.924E+02 0.633E+02 0.912E+02 -.930E+02 -.196E+01 -.146E+01 0.593E+00 -.976E-03 -.283E-02 0.108E-02
0.358E+02 -.370E+01 0.101E+03 -.359E+02 0.434E+00 -.108E+03 0.116E+00 0.326E+01 0.674E+01 0.161E-02 -.137E-02 0.539E-03
0.147E+03 0.600E+02 -.531E+01 -.148E+03 -.606E+02 0.635E+01 0.135E+01 0.605E+00 -.106E+01 0.174E-02 -.363E-02 0.124E-02
0.129E+03 0.993E+02 0.456E+01 -.131E+03 -.100E+03 -.454E+01 0.147E+01 0.909E+00 -.240E-01 0.148E-02 -.372E-02 0.132E-03
-.136E+02 -.722E+02 0.717E+02 0.173E+02 0.787E+02 -.700E+02 -.363E+01 -.655E+01 -.172E+01 -.557E-03 -.274E-02 0.495E-03
-.104E+03 0.958E+01 0.630E+02 0.106E+03 -.112E+02 -.633E+02 -.196E+01 0.163E+01 0.276E+00 0.897E-03 -.227E-02 0.183E-03
-.140E+03 -.167E+02 0.231E+02 0.143E+03 0.163E+02 -.234E+02 -.224E+01 0.421E+00 0.322E+00 0.160E-03 -.805E-03 -.176E-02
-.263E+02 -.210E+01 0.363E+02 0.238E+02 -.326E+01 -.395E+02 0.252E+01 0.535E+01 0.317E+01 -.536E-03 0.428E-03 -.891E-03
0.624E+02 -.836E+02 0.125E+02 -.639E+02 0.844E+02 -.118E+02 0.144E+01 -.827E+00 -.722E+00 -.392E-03 0.457E-04 -.413E-03
0.915E+02 -.600E+02 0.642E+02 -.935E+02 0.601E+02 -.643E+02 0.199E+01 -.435E-01 0.558E-01 -.189E-02 -.129E-02 0.131E-02
-.342E+02 -.164E+02 -.256E+02 0.351E+02 0.200E+02 0.279E+02 -.938E+00 -.354E+01 -.232E+01 0.248E-02 0.100E-02 -.147E-02
-.429E+02 0.287E+02 -.465E+02 0.439E+02 -.287E+02 0.474E+02 -.959E+00 -.398E-01 -.916E+00 0.132E-02 0.804E-03 -.195E-03
0.345E+02 -.472E+02 -.107E+02 -.350E+02 0.483E+02 0.110E+02 0.467E+00 -.110E+01 -.332E+00 -.607E-03 0.933E-03 0.477E-03
-.295E+02 -.311E+02 -.224E+02 0.311E+02 0.341E+02 0.253E+02 -.156E+01 -.296E+01 -.296E+01 0.186E-04 0.542E-03 0.144E-03
0.106E+03 -.647E+02 -.260E+01 -.108E+03 0.665E+02 0.131E+01 0.231E+01 -.179E+01 0.128E+01 -.130E-02 -.435E-03 0.227E-02
0.984E+02 -.195E+02 -.289E+02 -.993E+02 0.195E+02 0.281E+02 0.896E+00 0.105E-01 0.762E+00 -.203E-02 -.129E-03 0.136E-02
0.292E+02 0.523E+02 -.661E+02 -.288E+02 -.536E+02 0.659E+02 -.384E+00 0.125E+01 0.125E+00 -.301E-03 -.340E-03 0.505E-03
-.470E+02 0.828E+02 -.777E+02 0.494E+02 -.850E+02 0.794E+02 -.248E+01 0.215E+01 -.169E+01 0.338E-03 0.760E-03 -.976E-03
0.831E+02 0.257E+02 -.413E+02 -.851E+02 -.286E+02 0.388E+02 0.204E+01 0.299E+01 0.248E+01 -.107E-02 -.948E-03 0.713E-03
0.648E+02 0.179E+02 -.503E+02 -.661E+02 -.216E+02 0.485E+02 0.126E+01 0.374E+01 0.174E+01 -.224E-02 -.554E-03 0.256E-02
0.790E+02 -.558E+02 -.594E+02 -.748E+02 0.613E+02 0.603E+02 -.417E+01 -.550E+01 -.887E+00 -.201E-02 0.134E-02 0.621E-03
0.274E+02 0.598E+02 -.143E+03 -.270E+02 -.611E+02 0.145E+03 -.399E+00 0.132E+01 -.251E+01 -.283E-03 0.414E-03 0.464E-03
-.394E+02 0.550E+02 -.126E+03 0.405E+02 -.555E+02 0.127E+03 -.108E+01 0.470E+00 -.148E+01 -.341E-03 0.614E-03 -.656E-03
0.711E+02 0.124E+02 -.368E+01 -.765E+02 -.171E+02 0.342E+01 0.540E+01 0.470E+01 0.261E+00 -.848E-03 -.104E-03 0.159E-02
0.116E+03 -.860E+02 0.768E+02 -.117E+03 0.886E+02 -.789E+02 0.606E+00 -.260E+01 0.216E+01 -.335E-02 0.148E-02 0.202E-02
0.134E+03 -.802E+02 0.653E+02 -.135E+03 0.811E+02 -.673E+02 0.106E+01 -.968E+00 0.206E+01 -.338E-02 0.180E-02 0.365E-02
-.419E+02 -.749E+01 -.548E+02 0.436E+02 0.971E+01 0.612E+02 -.168E+01 -.222E+01 -.640E+01 0.531E-04 0.198E-02 -.120E-02
-.162E+03 0.350E+01 0.284E+01 0.164E+03 -.414E+01 -.398E+01 -.203E+01 0.633E+00 0.116E+01 0.394E-03 0.272E-02 -.121E-02
-.189E+03 -.175E+02 -.239E+02 0.191E+03 0.171E+02 0.240E+02 -.218E+01 0.383E+00 -.121E+00 0.149E-03 0.212E-02 -.214E-02
-.768E+02 -.291E+02 0.200E+02 0.761E+02 0.280E+02 -.265E+02 0.691E+00 0.102E+01 0.650E+01 -.134E-02 0.135E-02 -.642E-03
0.800E+02 -.502E+02 -.392E+02 -.814E+02 0.507E+02 0.399E+02 0.141E+01 -.499E+00 -.645E+00 -.863E-03 0.994E-03 -.314E-03
0.129E+03 -.919E+01 -.144E+02 -.131E+03 0.943E+01 0.141E+02 0.213E+01 -.248E+00 0.316E+00 -.121E-02 0.148E-02 0.116E-03
-.292E+02 -.892E+01 -.348E+02 0.289E+02 0.109E+02 0.387E+02 0.267E+00 -.201E+01 -.387E+01 0.243E-03 -.330E-03 -.539E-03
0.491E+02 0.287E+02 0.876E+01 -.500E+02 -.290E+02 -.777E+01 0.852E+00 0.288E+00 -.986E+00 0.688E-03 -.115E-02 -.335E-03
-.509E+02 -.620E+02 0.587E+02 0.515E+02 0.630E+02 -.582E+02 -.604E+00 -.991E+00 -.467E+00 0.155E-03 0.372E-03 0.562E-05
-.395E+02 -.487E+02 0.126E+02 0.388E+02 0.494E+02 -.855E+01 0.764E+00 -.714E+00 -.409E+01 -.629E-03 0.106E-02 -.318E-04
-.102E+03 -.789E+02 0.990E+02 0.104E+03 0.807E+02 -.991E+02 -.245E+01 -.185E+01 0.133E+00 -.983E-03 0.864E-03 -.117E-02
-.199E+02 -.180E+02 0.916E+02 0.207E+02 0.179E+02 -.922E+02 -.796E+00 0.600E-01 0.621E+00 -.686E-03 0.149E-02 0.480E-03
0.113E+03 0.446E+02 0.795E+02 -.114E+03 -.453E+02 -.798E+02 0.883E+00 0.690E+00 0.317E+00 -.758E-03 0.418E-03 -.712E-03
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.851E+02 -.263E+02 0.258E+01 0.226E+01 -.270E+00 0.191E-03 -.113E-02 0.869E-03
0.738E+02 0.297E+02 0.623E+02 -.726E+02 -.308E+02 -.659E+02 -.122E+01 0.116E+01 0.360E+01 -.319E-03 -.339E-03 0.113E-03
-.184E+02 -.441E+02 0.120E+02 0.174E+02 0.476E+02 -.165E+02 0.992E+00 -.339E+01 0.451E+01 0.535E-03 0.169E-02 0.898E-03
0.375E+02 -.156E+02 -.691E+02 -.392E+02 0.173E+02 0.748E+02 0.171E+01 -.176E+01 -.571E+01 0.103E-02 0.200E-02 -.109E-03
0.160E+03 0.220E+02 0.440E+01 -.163E+03 -.228E+02 -.592E+01 0.244E+01 0.748E+00 0.153E+01 0.439E-03 0.161E-02 0.122E-02
0.156E+03 0.156E+02 -.282E+02 -.158E+03 -.162E+02 0.279E+02 0.152E+01 0.620E+00 0.246E+00 0.459E-03 -.345E-03 0.502E-03
-.152E+02 -.382E+02 -.259E+02 0.170E+02 0.364E+02 0.186E+02 -.175E+01 0.181E+01 0.727E+01 0.205E-03 -.378E-04 0.245E-02
-.151E+03 -.863E+02 -.125E+03 0.153E+03 0.870E+02 0.126E+03 -.171E+01 -.712E+00 -.884E+00 0.208E-02 0.957E-03 -.307E-03
-.144E+03 -.389E+02 -.993E+02 0.147E+03 0.386E+02 0.997E+02 -.227E+01 0.269E+00 -.358E+00 0.147E-02 0.279E-02 0.198E-03
0.246E+01 -.263E+02 -.153E+02 -.846E+01 0.297E+02 0.178E+02 0.600E+01 -.347E+01 -.245E+01 0.139E-02 -.159E-02 -.107E-02
0.373E+02 -.377E+02 0.104E+03 -.377E+02 0.382E+02 -.107E+03 0.474E+00 -.539E+00 0.262E+01 0.241E-02 -.908E-03 0.605E-03
0.970E+02 -.629E+02 0.127E+03 -.979E+02 0.638E+02 -.129E+03 0.886E+00 -.925E+00 0.110E+01 0.206E-02 -.774E-03 0.688E-03
0.307E+02 0.403E+02 0.479E+02 -.271E+02 -.441E+02 -.509E+02 -.363E+01 0.389E+01 0.305E+01 0.165E-02 -.105E-02 0.477E-03
-.172E+02 0.499E+02 -.114E+03 0.172E+02 -.497E+02 0.115E+03 0.367E-01 -.204E+00 -.930E+00 0.621E-03 -.151E-02 0.856E-03
-.761E+02 0.532E+02 -.943E+02 0.770E+02 -.540E+02 0.955E+02 -.993E+00 0.785E+00 -.114E+01 0.453E-03 -.198E-02 0.202E-02
0.552E+02 -.162E+01 0.405E+02 -.569E+02 0.433E+01 -.377E+02 0.166E+01 -.269E+01 -.282E+01 0.725E-03 -.793E-03 0.138E-02
0.826E+02 0.510E+02 0.435E+02 -.837E+02 -.515E+02 -.431E+02 0.111E+01 0.569E+00 -.403E+00 0.189E-02 0.271E-03 0.253E-02
-.301E+02 -.227E+02 0.200E+02 0.302E+02 0.236E+02 -.193E+02 -.154E+00 -.954E+00 -.677E+00 0.851E-03 0.458E-03 0.254E-02
0.390E+02 -.967E+01 0.210E+02 -.414E+02 0.114E+02 -.179E+02 0.244E+01 -.176E+01 -.308E+01 0.730E-03 0.648E-03 0.494E-03
-.117E+03 -.443E+02 -.414E+01 0.119E+03 0.464E+02 0.407E+01 -.267E+01 -.211E+01 0.782E-01 0.155E-02 -.181E-03 0.665E-03
-.792E+02 0.188E+02 -.184E+02 0.803E+02 -.185E+02 0.180E+02 -.108E+01 -.260E+00 0.357E+00 0.111E-02 0.735E-03 0.140E-02
0.582E+02 0.919E+02 0.584E+00 -.587E+02 -.927E+02 -.133E+01 0.569E+00 0.754E+00 0.737E+00 0.152E-02 -.677E-03 0.722E-03
0.139E+03 0.960E+02 0.387E+02 -.142E+03 -.978E+02 -.389E+02 0.240E+01 0.176E+01 0.195E+00 0.167E-02 0.311E-03 0.258E-02
-.680E+01 0.752E+02 0.284E+01 0.924E+01 -.774E+02 -.554E+01 -.245E+01 0.225E+01 0.269E+01 0.298E-03 0.857E-03 0.105E-02
-.524E+02 0.449E+02 -.426E+02 0.536E+02 -.477E+02 0.396E+02 -.119E+01 0.289E+01 0.293E+01 0.918E-03 -.357E-03 0.130E-02
-.181E+02 0.108E+01 -.745E+02 0.151E+02 0.425E+01 0.766E+02 0.299E+01 -.533E+01 -.211E+01 0.136E-03 0.128E-02 0.125E-02
0.775E+02 0.652E+02 0.537E+02 -.793E+02 -.668E+02 -.552E+02 0.178E+01 0.163E+01 0.149E+01 0.123E-02 0.139E-02 0.278E-02
0.720E+02 0.623E+02 0.145E+02 -.741E+02 -.631E+02 -.149E+02 0.208E+01 0.820E+00 0.335E+00 0.496E-03 0.595E-03 0.116E-02
-.746E+02 0.335E+02 -.645E+02 0.779E+02 -.401E+02 0.631E+02 -.327E+01 0.658E+01 0.137E+01 0.896E-03 0.183E-02 0.653E-03
-.144E+03 -.655E+02 -.145E+03 0.146E+03 0.667E+02 0.145E+03 -.171E+01 -.118E+01 -.878E+00 0.649E-03 0.165E-02 0.765E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.256E+01 -.989E-01 -.148E+01 0.415E-03 0.150E-02 0.141E-02
-.468E+02 -.547E+02 0.327E+02 0.438E+02 0.545E+02 -.366E+02 0.300E+01 0.145E+00 0.390E+01 -.270E-02 0.165E-02 0.200E-02
0.342E+00 -.715E+02 -.469E+02 0.314E+00 0.727E+02 0.489E+02 -.657E+00 -.122E+01 -.203E+01 -.225E-02 -.981E-04 0.164E-02
0.118E+03 0.656E+00 0.122E+02 -.120E+03 -.173E+01 -.114E+02 0.203E+01 0.107E+01 -.782E+00 -.145E-02 0.999E-03 0.116E-02
-.214E+02 0.828E+01 0.831E+02 0.251E+02 -.118E+02 -.795E+02 -.368E+01 0.349E+01 -.363E+01 -.216E-02 0.137E-02 0.216E-02
-.834E+02 -.708E+02 0.156E+03 0.850E+02 0.714E+02 -.158E+03 -.160E+01 -.603E+00 0.141E+01 -.789E-03 0.309E-02 0.256E-02
-.134E+03 -.561E+02 0.686E+02 0.137E+03 0.560E+02 -.688E+02 -.320E+01 0.168E+00 0.140E+00 -.238E-02 0.319E-02 0.237E-02
0.409E+02 -.239E+02 0.555E+02 -.414E+02 0.283E+02 -.580E+02 0.558E+00 -.441E+01 0.250E+01 -.349E-03 -.122E-02 0.988E-03
0.936E+01 -.264E+02 -.193E+02 -.100E+02 0.279E+02 0.193E+02 0.695E+00 -.152E+01 0.570E-01 -.716E-03 0.412E-03 0.994E-04
-.758E+02 0.743E+01 0.111E+03 0.759E+02 -.656E+01 -.112E+03 -.775E-01 -.872E+00 0.140E+01 -.706E-03 0.122E-02 0.182E-02
-.153E+02 -.258E+02 0.963E+02 0.130E+02 0.298E+02 -.978E+02 0.230E+01 -.401E+01 0.156E+01 0.734E-03 0.101E-02 0.107E-02
-.131E+03 0.539E+02 0.166E+03 0.132E+03 -.545E+02 -.169E+03 -.875E+00 0.597E+00 0.297E+01 -.280E-03 0.195E-02 -.605E-04
-.105E+03 0.534E+02 0.798E+02 0.106E+03 -.542E+02 -.805E+02 -.515E+00 0.729E+00 0.708E+00 -.166E-03 0.150E-02 -.395E-04
-.453E+02 -.298E+01 -.803E+02 0.455E+02 0.268E+01 0.811E+02 -.212E+00 0.300E+00 -.842E+00 -.310E-03 0.136E-02 -.153E-02
0.232E+02 -.374E+02 -.136E+03 -.248E+02 0.383E+02 0.138E+03 0.160E+01 -.880E+00 -.268E+01 -.630E-03 -.668E-03 0.691E-03
-.179E+02 0.209E+02 -.455E+02 0.201E+02 -.245E+02 0.466E+02 -.226E+01 0.359E+01 -.112E+01 -.774E-04 0.366E-03 -.110E-02
-.281E+02 0.707E+02 0.372E+02 0.306E+02 -.737E+02 -.349E+02 -.254E+01 0.304E+01 -.234E+01 -.128E-02 0.146E-02 -.249E-03
0.406E+02 -.331E+02 0.623E+02 -.438E+02 0.380E+02 -.646E+02 0.316E+01 -.490E+01 0.234E+01 0.124E-02 -.997E-03 -.187E-02
0.656E+02 0.832E+02 0.157E+03 -.663E+02 -.848E+02 -.158E+03 0.611E+00 0.164E+01 0.113E+01 0.189E-02 -.649E-03 -.170E-02
0.834E+02 0.477E+02 0.161E+03 -.844E+02 -.486E+02 -.163E+03 0.990E+00 0.841E+00 0.174E+01 0.811E-03 -.632E-03 -.155E-02
0.184E+02 0.140E+02 0.299E+02 -.141E+02 -.196E+02 -.285E+02 -.431E+01 0.551E+01 -.134E+01 -.460E-03 0.149E-03 -.148E-03
-.894E+01 -.110E+03 -.660E+02 0.926E+01 0.112E+03 0.673E+02 -.311E+00 -.191E+01 -.126E+01 -.150E-02 -.210E-02 -.195E-02
-.449E+02 -.959E+02 -.713E+02 0.458E+02 0.966E+02 0.727E+02 -.907E+00 -.692E+00 -.135E+01 -.200E-03 -.147E-02 -.187E-02
0.634E+02 -.418E+01 0.321E+02 -.675E+02 0.609E+01 -.386E+02 0.406E+01 -.190E+01 0.648E+01 0.959E-04 -.282E-02 0.447E-03
0.112E+03 -.487E+02 -.873E+02 -.114E+03 0.497E+02 0.892E+02 0.187E+01 -.994E+00 -.190E+01 0.753E-03 -.383E-02 -.165E-03
0.108E+03 -.741E+02 -.426E+02 -.109E+03 0.748E+02 0.422E+02 0.959E+00 -.684E+00 0.335E+00 0.161E-02 -.238E-02 -.107E-04
0.452E+02 -.429E+02 0.294E+02 -.465E+02 0.438E+02 -.313E+02 0.130E+01 -.846E+00 0.181E+01 0.227E-02 -.262E-03 0.995E-03
-.270E+02 0.452E+02 0.580E+02 0.266E+02 -.450E+02 -.591E+02 0.316E+00 -.212E+00 0.110E+01 0.171E-02 0.497E-03 0.107E-02
-.610E+02 0.712E+02 0.534E+02 0.620E+02 -.716E+02 -.546E+02 -.106E+01 0.458E+00 0.123E+01 0.146E-02 -.153E-02 0.106E-02
0.108E+03 0.552E+01 0.643E+02 -.113E+03 -.534E+01 -.658E+02 0.498E+01 -.180E+00 0.150E+01 -.328E-02 0.353E-02 -.227E-02
-.130E+03 0.353E+02 -.850E+01 0.138E+03 -.364E+02 0.747E+01 -.825E+01 0.116E+01 0.103E+01 0.161E-02 -.161E-02 -.345E-02
-.410E+02 0.390E+02 0.497E+02 0.428E+02 -.406E+02 -.527E+02 -.177E+01 0.164E+01 0.301E+01 -.163E-04 0.158E-02 -.183E-02
0.826E+02 -.724E+02 -.121E+03 -.837E+02 0.749E+02 0.125E+03 0.108E+01 -.249E+01 -.471E+01 -.171E-02 0.880E-03 0.197E-02
-.968E+02 -.141E+02 0.731E+02 0.100E+03 0.131E+02 -.754E+02 -.356E+01 0.107E+01 0.234E+01 -.177E-02 -.589E-03 -.726E-04
0.696E+02 0.254E+01 -.751E+02 -.679E+02 -.404E+01 0.771E+02 -.168E+01 0.150E+01 -.204E+01 0.155E-02 0.325E-02 0.464E-03
0.307E+02 0.623E+02 0.117E+03 -.324E+02 -.641E+02 -.120E+03 0.171E+01 0.172E+01 0.352E+01 0.150E-02 -.165E-04 0.134E-02
-.532E+00 0.221E+02 -.135E+03 0.967E+00 -.226E+02 0.141E+03 -.439E+00 0.522E+00 -.542E+01 0.244E-02 0.197E-02 0.155E-02
0.114E+02 0.896E+02 0.833E+02 -.145E+02 -.966E+02 -.857E+02 0.306E+01 0.693E+01 0.237E+01 -.126E-02 0.139E-02 0.523E-02
0.657E+02 -.277E+02 0.685E+02 -.667E+02 0.283E+02 -.702E+02 0.107E+01 -.591E+00 0.175E+01 0.554E-03 0.126E-02 -.352E-02
0.133E+03 0.881E+01 0.203E+02 -.158E+03 -.238E+02 0.969E+01 0.246E+02 0.150E+02 -.300E+02 -.403E-02 -.383E-02 0.371E-02
0.625E+02 0.173E+03 -.167E+03 -.819E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.689E-02 -.171E-04 -.164E-02
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.570E-03 0.129E-02 -.145E-02
-.264E+02 0.284E+03 -.140E+03 0.353E+02 -.327E+03 0.175E+03 -.894E+01 0.432E+02 -.347E+02 0.872E-02 -.549E-02 -.132E-01
-.170E+03 -.276E+03 0.226E+02 0.184E+03 0.329E+03 -.302E+02 -.140E+02 -.534E+02 0.755E+01 0.825E-04 0.176E-02 -.408E-02
-.642E+02 -.230E+02 0.104E+03 0.843E+02 0.353E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 -.113E-02 0.386E-02 -.182E-02
-.102E+03 0.248E+03 -.120E+03 0.130E+03 -.295E+03 0.136E+03 -.274E+02 0.474E+02 -.163E+02 0.101E-01 0.505E-02 -.101E-01
0.157E+03 -.630E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 -.163E-02 0.210E-02 0.317E-02
-.117E+03 0.815E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 -.239E-02 -.445E-02 0.344E-02
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.910E+02 0.328E+02 -.441E+02 0.922E+01 -.864E-02 -.125E-02 0.109E-01
-.156E+03 -.261E+02 -.142E+03 0.187E+03 0.183E+02 0.170E+03 -.312E+02 0.773E+01 -.278E+02 0.640E-02 -.704E-02 0.339E-02
-.239E+02 0.216E+03 0.100E+02 -.270E+01 -.262E+03 -.198E+02 0.266E+02 0.462E+02 0.980E+01 0.777E-03 -.357E-02 -.451E-02
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.475E-02 0.290E-02 -.924E-03
0.345E+03 0.131E+03 0.808E+01 -.396E+03 -.151E+03 0.156E+01 0.502E+02 0.198E+02 -.964E+01 0.203E-02 -.475E-02 0.462E-02
-.251E+03 -.101E+03 -.262E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.405E+01 -.408E+02 -.128E-01 0.472E-02 0.524E-02
-.213E+03 -.562E+02 -.194E+03 0.234E+03 0.823E+02 0.219E+03 -.211E+02 -.261E+02 -.250E+02 0.139E-03 0.509E-02 -.107E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.690E-03 -.477E-02 0.365E-02
-.112E+03 -.666E+02 0.196E+03 0.156E+03 0.919E+02 -.215E+03 -.440E+02 -.253E+02 0.199E+02 -.747E-03 0.474E-02 -.212E-02
0.218E+03 0.159E+03 0.154E+02 -.269E+03 -.178E+03 -.606E+01 0.506E+02 0.187E+02 -.930E+01 0.341E-02 0.589E-02 0.186E-02
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.382E+02 -.156E+02 0.276E-02 -.574E-02 0.636E-02
0.113E+03 -.982E+02 -.965E+02 -.121E+03 0.126E+03 0.130E+03 0.830E+01 -.278E+02 -.331E+02 -.467E-03 -.120E-01 -.266E-03
0.218E+03 0.525E+02 -.136E+03 -.243E+03 -.629E+02 0.181E+03 0.253E+02 0.104E+02 -.456E+02 -.431E-02 -.275E-02 0.122E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 0.569E-02 0.414E-02 0.499E-02
0.880E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.412E+02 -.219E-02 0.828E-03 -.509E-02
-.104E+02 0.829E+02 0.275E+03 0.173E+02 -.824E+02 -.331E+03 -.688E+01 -.462E+00 0.559E+02 -.559E-02 -.633E-03 0.109E-02
-.104E+02 -.422E+02 0.217E+01 0.106E+02 0.477E+02 -.444E+01 -.211E+00 -.554E+01 0.226E+01 0.248E-04 -.373E-04 -.897E-04
-.428E+01 0.563E+02 -.474E+02 0.377E+01 -.616E+02 0.499E+02 0.518E+00 0.534E+01 -.244E+01 -.810E-04 -.355E-03 -.713E-03
-.424E+02 -.140E+02 0.546E+02 0.458E+02 0.154E+02 -.591E+02 -.339E+01 -.144E+01 0.457E+01 0.456E-03 0.869E-04 -.295E-03
-.243E+02 -.424E+02 0.187E+02 0.281E+02 0.468E+02 -.182E+02 -.386E+01 -.440E+01 -.435E+00 0.468E-03 0.286E-03 0.162E-03
0.608E+02 0.204E+02 -.200E+02 -.644E+02 -.215E+02 0.243E+02 0.361E+01 0.112E+01 -.437E+01 0.845E-04 -.103E-02 -.305E-03
0.564E+02 0.469E+02 -.273E+01 -.603E+02 -.511E+02 0.219E+01 0.393E+01 0.427E+01 0.545E+00 0.467E-03 -.298E-03 -.202E-03
-.348E+02 0.258E+02 0.195E+02 0.384E+02 -.301E+02 -.213E+02 -.362E+01 0.431E+01 0.181E+01 0.787E-04 -.502E-03 0.507E-04
-.640E+02 -.491E+01 -.140E+01 0.699E+02 0.510E+01 0.197E+01 -.584E+01 -.193E+00 -.576E+00 0.216E-03 -.373E-03 -.618E-03
0.288E+02 -.351E+02 -.115E+02 -.322E+02 0.393E+02 0.138E+02 0.336E+01 -.420E+01 -.229E+01 -.332E-03 -.211E-03 -.260E-03
0.441E+02 0.109E+01 0.174E+02 -.499E+02 -.191E+01 -.174E+02 0.579E+01 0.825E+00 0.214E-01 -.146E-03 -.379E-03 0.302E-03
0.398E+02 -.227E+02 0.232E+01 -.439E+02 0.261E+02 -.486E+01 0.415E+01 -.335E+01 0.254E+01 -.215E-03 -.292E-04 0.545E-03
-.236E+02 0.309E+02 -.250E+02 0.278E+02 -.342E+02 0.275E+02 -.426E+01 0.329E+01 -.252E+01 0.281E-03 0.105E-03 -.210E-03
-.228E+01 0.380E+02 -.615E+02 0.239E+01 -.425E+02 0.655E+02 -.113E+00 0.451E+01 -.395E+01 0.180E-03 0.217E-03 0.997E-04
-.430E+02 0.233E+02 -.558E+02 0.471E+02 -.236E+02 0.600E+02 -.406E+01 0.249E+00 -.417E+01 0.136E-03 0.168E-03 -.219E-03
0.323E+02 -.249E+02 0.331E+02 -.325E+02 0.295E+02 -.368E+02 0.269E+00 -.469E+01 0.370E+01 -.721E-03 0.214E-03 0.231E-03
0.403E+02 -.270E+02 0.349E+02 -.446E+02 0.276E+02 -.389E+02 0.435E+01 -.574E+00 0.395E+01 -.776E-03 0.309E-03 0.750E-03
-.561E+02 0.215E+01 0.158E+02 0.605E+02 -.354E+01 -.195E+02 -.434E+01 0.138E+01 0.370E+01 0.146E-03 0.425E-03 -.411E-03
-.710E+02 -.912E+01 -.117E+02 0.766E+02 0.932E+01 0.133E+02 -.560E+01 -.208E+00 -.166E+01 0.148E-04 0.336E-03 -.589E-03
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.302E+02 0.268E+02 0.431E+01 -.158E+01 -.356E+01 -.358E-03 0.357E-04 -.104E-03
0.752E+02 -.191E+01 0.976E+01 -.808E+02 0.153E+01 -.114E+02 0.560E+01 0.374E+00 0.167E+01 -.236E-03 0.142E-03 0.298E-04
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.304E+02 -.470E+01 -.361E+01 0.264E+00 -.248E-03 0.940E-04 -.242E-03
0.484E+02 0.329E+02 -.624E+01 -.531E+02 -.365E+02 0.648E+01 0.468E+01 0.363E+01 -.245E+00 0.168E-03 -.320E-03 0.670E-05
0.654E+02 0.181E+02 0.124E+02 -.696E+02 -.203E+02 -.161E+02 0.417E+01 0.218E+01 0.374E+01 -.101E-03 0.194E-03 0.410E-04
0.653E+02 0.122E+02 -.874E+01 -.709E+02 -.124E+02 0.103E+02 0.557E+01 0.222E+00 -.155E+01 0.755E-04 -.123E-03 0.441E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.403E+01 -.168E+01 -.383E+01 0.136E-03 -.670E-04 -.418E-03
-.711E+02 -.816E+01 -.314E+02 0.768E+02 0.790E+01 0.301E+02 -.576E+01 0.256E+00 0.133E+01 -.604E-04 0.561E-03 -.460E-04
0.120E+02 -.687E+01 0.421E+02 -.113E+02 0.715E+01 -.480E+02 -.716E+00 -.278E+00 0.589E+01 0.859E-03 -.229E-03 -.170E-03
0.484E+02 -.341E+02 0.471E+02 -.523E+02 0.369E+02 -.504E+02 0.385E+01 -.283E+01 0.329E+01 0.235E-03 -.384E-04 -.541E-03
-.189E+01 0.146E+02 -.593E+02 0.145E+01 -.144E+02 0.649E+02 0.442E+00 -.226E+00 -.569E+01 0.185E-03 -.335E-03 0.115E-03
-.375E+02 0.287E+02 -.381E+02 0.415E+02 -.314E+02 0.412E+02 -.399E+01 0.267E+01 -.318E+01 -.279E-03 -.250E-03 0.313E-03
-.403E+02 -.251E+02 -.962E+01 0.450E+02 0.287E+02 0.972E+01 -.473E+01 -.360E+01 -.103E+00 0.141E-03 0.290E-04 0.104E-03
0.556E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.337E+01 0.105E+00 0.867E-04 -.885E-04 0.475E-03
0.415E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 0.251E-04 0.395E-04 0.409E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.277E-01 0.820E+00 -.390E-04 0.289E-03 0.275E-03
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.372E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 -.319E-03 0.985E-04 0.363E-04
-.680E+02 -.666E+01 -.524E+02 0.738E+02 0.598E+01 0.540E+02 -.576E+01 0.693E+00 -.153E+01 -.181E-03 0.668E-03 0.487E-03
0.596E+01 -.262E+02 -.578E+02 -.765E+01 0.278E+02 0.629E+02 0.169E+01 -.164E+01 -.518E+01 -.334E-03 -.252E-03 -.411E-03
0.732E+02 0.113E+02 -.344E+00 -.789E+02 -.121E+02 0.150E+01 0.573E+01 0.805E+00 -.115E+01 -.121E-03 0.415E-03 -.158E-03
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 -.783E-04 0.477E-03 0.336E-03
-.409E+02 -.188E+02 0.140E+02 0.467E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.991E+00 0.823E-04 0.432E-03 0.450E-03
-.404E+02 0.217E+02 0.636E+02 0.427E+02 -.230E+02 -.688E+02 -.231E+01 0.136E+01 0.526E+01 -.799E-04 0.287E-03 0.850E-04
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.241E+01 -.138E+01 -.522E+01 -.233E-03 0.429E-04 -.199E-03
0.229E+02 0.499E+02 0.552E+02 -.229E+02 -.549E+02 -.582E+02 0.650E-01 0.503E+01 0.301E+01 0.504E-03 0.255E-03 -.234E-04
0.382E+02 0.217E+02 0.614E+02 -.418E+02 -.223E+02 -.660E+02 0.355E+01 0.625E+00 0.463E+01 0.646E-03 -.148E-03 0.633E-04
-.151E+00 -.461E+02 -.373E+02 0.530E-01 0.512E+02 0.402E+02 0.997E-01 -.506E+01 -.296E+01 -.291E-03 -.264E-03 -.170E-03
-.277E+02 -.339E+02 -.468E+02 0.310E+02 0.343E+02 0.515E+02 -.336E+01 -.481E+00 -.477E+01 0.827E-04 -.650E-03 -.268E-03
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.138E+01 -.534E+01 0.222E-03 -.869E-03 0.152E-04
0.438E+02 -.295E+02 -.179E+02 -.487E+02 0.327E+02 0.184E+02 0.482E+01 -.311E+01 -.428E+00 -.620E-04 -.323E-03 -.504E-04
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.277E+02 -.298E+02 -.220E+01 0.153E+01 0.508E+01 0.420E-03 0.121E-03 0.397E-03
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.480E+00 -.273E-03 -.101E-03 0.523E-03
0.558E+02 0.251E+01 0.320E+02 -.613E+02 -.437E+01 -.363E+02 0.555E+01 0.186E+01 0.433E+01 -.218E-03 0.311E-03 -.177E-04
0.933E+01 -.178E+02 0.173E+02 -.123E+02 0.196E+02 -.221E+02 0.293E+01 -.180E+01 0.486E+01 0.534E-03 -.946E-04 0.153E-03
-----------------------------------------------------------------------------------------------
0.862E+01 0.487E+01 0.607E+02 0.184E-11 0.188E-12 0.718E-12 -.864E+01 -.493E+01 -.607E+02 -.422E-02 0.474E-02 0.396E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60944 6.01587 11.89036 0.013544 -0.000067 0.012470
0.30159 6.71761 12.49274 -0.005666 -0.002751 0.001182
0.38636 7.99228 11.91513 0.000783 0.008907 -0.004257
12.77856 8.10481 10.88280 -0.001742 0.010816 -0.010518
1.30740 8.93837 12.35102 -0.007553 0.006344 -0.009345
2.12002 8.52492 13.39963 -0.008279 -0.006316 -0.006591
2.04651 7.20882 0.49111 -0.003110 -0.018798 0.008258
1.14173 6.25319 0.04360 -0.000661 -0.010912 0.005760
2.89432 7.18228 1.71040 -0.001875 -0.009705 0.012497
3.01296 9.32373 0.76919 -0.003211 -0.005513 -0.001754
3.65368 9.08202 3.13741 0.007497 0.008231 0.032191
4.59198 10.10304 3.27515 -0.000820 -0.003567 -0.008844
4.68098 10.82020 4.46974 -0.006311 -0.009408 -0.010943
3.82409 10.49546 5.51936 -0.000979 -0.005449 -0.006239
2.89194 9.45707 5.39112 0.006156 0.004662 -0.013248
2.80702 8.75036 4.20502 0.005665 0.010877 -0.004439
4.47027 12.29992 7.04086 -0.000008 0.002735 0.002994
5.85815 12.40218 7.07821 0.014245 0.001189 -0.001344
6.43814 0.05660 7.62875 0.005286 0.003770 -0.001596
5.62734 1.06217 8.15699 -0.003629 -0.003500 0.006303
4.23491 0.96692 8.07764 0.009992 -0.001152 0.001644
3.66294 13.31897 7.53335 -0.009522 0.010153 0.003549
7.18024 2.08512 9.85730 -0.000690 -0.002000 0.006395
7.30128 3.45603 10.42503 0.004376 0.001551 0.007423
6.34238 4.26978 9.81414 -0.003709 0.011302 0.002311
5.65462 3.47142 8.77687 0.008422 0.012377 0.005351
6.13809 5.60083 10.16627 -0.008450 0.002081 -0.010016
7.01212 6.08409 11.13196 -0.002843 -0.003423 -0.007729
7.99112 5.27786 11.71777 0.009644 -0.002043 0.005798
8.16053 3.93309 11.40878 0.004602 -0.006119 0.007966
8.84454 6.13165 12.57148 0.005596 0.004408 -0.000168
7.20473 7.47659 11.61736 0.009055 0.011930 0.000279
9.26428 8.59039 12.56860 0.005806 -0.000836 0.000885
10.26297 8.49748 0.07671 -0.005367 -0.006083 0.003147
11.25283 9.47051 0.11319 -0.009350 -0.003480 -0.000692
11.22573 10.56049 12.67710 0.016422 0.008562 0.004046
10.19552 10.66461 11.74267 -0.010004 -0.006285 -0.005735
9.21627 9.67799 11.68152 0.005114 -0.003393 -0.005368
12.58136 11.96917 0.46137 -0.000649 0.001833 -0.000398
0.44998 12.10288 0.83727 0.007170 -0.004930 0.008773
0.76905 12.50431 2.14069 0.003636 -0.002156 0.003272
13.20951 12.80658 3.03262 -0.002830 0.003354 -0.003558
11.87575 12.78134 2.60139 0.003664 0.000988 0.004640
11.55679 12.34897 1.33029 0.001327 -0.000341 0.009780
12.55409 12.33607 5.32852 0.011009 0.010294 0.000597
12.60739 13.05589 6.60606 0.014103 -0.000749 -0.002639
0.19226 0.50320 6.50561 0.015563 0.000493 -0.002217
0.67721 0.54836 5.08077 -0.001307 0.002996 0.004645
0.61559 1.19244 7.63988 0.002057 -0.006136 -0.002684
13.31995 0.98866 8.79151 -0.007919 -0.008510 0.003015
12.15424 0.22798 8.76693 -0.009990 -0.001219 0.004777
11.78599 12.91652 7.71259 -0.004354 0.000204 0.001632
11.45719 0.33675 10.06018 -0.003331 -0.003479 0.006490
0.05180 1.51090 10.20827 -0.008122 0.024923 0.011025
11.92085 1.49925 12.22134 -0.000217 -0.008214 0.000295
10.57054 1.51401 12.61882 -0.004556 0.001077 0.004083
10.20461 1.93115 0.41599 -0.002912 0.002549 -0.006988
11.17473 2.39942 1.30344 -0.001048 0.002346 -0.001620
12.52054 2.36146 0.93077 0.006496 -0.004496 -0.011508
12.89427 1.92013 13.14716 -0.003761 -0.003999 -0.004076
9.78017 3.39777 3.06621 0.004934 -0.003871 -0.008162
8.82707 4.04084 2.26883 -0.002495 -0.001491 0.000163
7.76455 4.72499 2.86641 -0.008045 0.000571 0.000621
7.64104 4.76853 4.25364 0.004666 0.005004 -0.004653
8.58920 4.10777 5.04809 0.003860 -0.003493 -0.006371
9.64744 3.42270 4.46305 -0.010285 0.005377 0.003075
5.40567 5.39529 5.42077 0.006077 0.011075 -0.002581
5.13145 6.53573 6.36992 0.000351 0.006107 -0.001310
6.24242 7.38776 6.36256 -0.005589 -0.002012 -0.002634
7.18578 6.89889 5.33549 0.016566 -0.013177 -0.014063
6.39079 8.46779 7.22943 -0.009131 0.001201 0.002030
5.32103 8.67778 8.08726 -0.006237 0.000369 0.005488
4.16563 7.89473 8.04627 0.001574 -0.006739 -0.004369
4.03830 6.79166 7.19862 -0.004663 -0.004529 -0.001702
3.16519 8.51861 8.95807 -0.009890 -0.009187 -0.002992
5.12411 9.77783 9.06179 0.006597 -0.009634 -0.007304
3.06202 10.80629 10.03312 -0.003266 0.006540 0.010957
1.69855 10.96200 9.76283 -0.015107 0.012264 0.002610
1.03040 12.12981 10.12164 -0.004530 0.004628 -0.000038
1.73514 13.20688 10.66686 -0.000699 0.003648 0.006163
3.06581 13.00820 11.05063 -0.012322 0.004682 -0.000728
3.72132 11.81195 10.76069 0.006814 -0.007886 0.000581
1.49900 3.66406 10.06068 0.007108 -0.002230 -0.005397
0.10006 3.08549 10.21767 -0.002513 -0.001072 0.002355
12.57130 3.60997 9.23267 0.014028 -0.000733 0.007125
12.96712 4.31728 8.14928 0.003168 0.012329 -0.007977
0.90462 4.54312 7.86855 -0.002221 0.000344 -0.008197
1.86333 4.20289 8.75975 -0.005059 -0.001781 0.000663
11.08282 5.88245 7.94386 0.012818 -0.003504 -0.005257
10.87454 7.00913 7.03084 0.003364 0.002612 -0.000904
11.51560 6.72406 5.81597 -0.006885 0.005277 0.021847
12.30023 5.47700 5.99849 -0.002325 -0.005051 0.000517
11.38994 7.55280 4.70424 -0.008098 0.007328 0.007174
10.63531 8.70065 4.92510 -0.000156 -0.004579 0.003884
10.11575 9.03175 6.17895 0.003807 -0.005467 -0.014852
10.19399 8.19248 7.27732 0.003836 -0.008512 -0.003384
9.33743 10.27944 6.05846 0.006426 -0.009347 0.006700
10.10073 9.68544 3.94955 -0.003300 -0.004683 0.000280
8.61582 11.71145 4.17783 0.002021 0.002133 -0.000461
7.81888 11.59966 3.03459 0.003750 -0.001857 0.005876
7.02466 12.67130 2.62721 -0.004915 0.002701 -0.000466
7.03083 0.38734 3.34040 0.001112 -0.000736 0.002205
7.87203 0.51229 4.45105 0.000404 0.004018 0.006825
8.66509 12.92153 4.88133 0.008411 -0.001006 0.013327
5.58046 1.74106 1.94573 0.002964 0.004203 0.002933
4.39253 2.46938 2.05155 -0.003503 0.008956 0.009984
3.74844 2.87646 0.88639 -0.008403 0.003030 -0.001810
4.26865 2.58374 13.10130 0.000437 -0.001429 0.004075
5.45301 1.85228 13.02013 -0.007904 -0.000270 0.005373
6.12911 1.42133 0.70196 0.005749 -0.002763 -0.009366
12.06756 6.90796 10.97493 0.006407 -0.004833 0.002430
3.39231 8.50164 1.86580 -0.001843 -0.002458 -0.001775
6.18657 2.17127 8.84721 -0.001819 0.004451 -0.001366
8.40673 7.46875 12.37046 -0.001951 0.000651 -0.008393
13.38850 13.02751 4.43100 -0.002304 -0.003009 -0.011558
12.28297 1.07525 10.90723 0.008227 0.008390 0.003285
6.71848 5.64679 4.91434 -0.002447 0.002259 0.000381
3.76669 9.68518 9.49613 -0.000480 -0.014431 -0.005237
12.04544 5.04380 7.34447 -0.000908 0.000370 0.003125
9.31184 10.59417 4.69644 -0.014172 0.015215 -0.019461
3.78719 11.12785 6.73681 -0.001703 0.003613 0.018673
12.18935 4.89178 12.13230 -0.002671 -0.015279 0.005119
12.53540 9.01067 10.09801 -0.007478 0.006503 -0.009892
3.09354 6.25462 2.47976 -0.002273 0.000982 0.005035
3.32072 10.49623 0.62493 0.004173 0.006442 0.004217
12.25597 11.50473 12.67662 0.009818 0.009209 0.004096
7.75888 1.06961 10.20280 -0.005871 -0.002019 0.005317
4.79791 3.84714 7.98819 0.006304 -0.001732 -0.005761
9.76385 5.77067 13.28862 0.007909 -0.005415 0.003558
6.49175 8.44631 11.40772 -0.007670 0.013579 -0.011072
10.92623 2.78125 2.61456 -0.005118 0.001828 -0.000272
11.94391 11.30195 5.09224 -0.003079 -0.002274 -0.004676
1.51044 1.27888 4.57679 -0.000104 -0.003597 0.001461
10.34366 13.35166 10.33950 -0.013031 -0.009573 0.003342
2.26364 3.74228 11.02897 -0.010149 -0.005405 -0.013535
1.23491 1.02454 10.84605 0.005719 -0.015818 -0.003120
4.70411 4.44967 5.12872 -0.005917 -0.009551 -0.003900
8.18194 7.45810 4.89790 0.005725 -0.003953 -0.004880
2.02686 8.11744 9.17204 0.003195 0.003621 0.003655
5.93719 10.61763 9.40125 -0.014284 -0.005567 -0.006336
6.20335 1.45910 3.14823 0.007187 0.001173 0.005582
10.53740 5.67827 9.02676 -0.014314 -0.001557 0.021528
13.04803 4.91412 5.21817 -0.010787 0.002039 0.005989
8.78005 10.89461 6.96460 0.011694 -0.011826 -0.012599
10.23951 9.70534 2.74132 -0.004450 0.007516 0.003304
1.34792 9.94672 11.94379 -0.005912 -0.019680 0.000133
1.04768 5.26587 0.49771 0.005314 0.019659 0.003108
5.22837 10.36450 2.43223 0.004377 0.009313 0.011009
5.39539 11.63585 4.56167 0.001778 0.007933 0.004697
2.21532 9.24307 6.21887 -0.003295 0.009285 0.002634
2.06620 7.95843 4.09408 -0.001032 0.015011 0.002765
6.50376 11.59947 6.73005 0.005030 -0.010557 -0.003726
7.52126 0.11163 7.72397 0.006147 -0.002560 -0.004786
3.61001 1.74537 8.50886 -0.004619 0.000461 -0.001660
2.58605 13.17513 7.52553 -0.017548 0.000513 -0.001871
5.37560 6.21971 9.69492 0.015921 -0.008147 0.003482
8.93748 3.32411 11.87173 -0.007483 0.008264 -0.002387
10.28166 7.68491 0.79544 0.002295 0.016147 -0.002425
12.02449 9.42410 0.88014 -0.000183 0.006604 -0.003421
10.15369 11.51430 11.06360 0.011683 -0.006644 0.004822
8.41854 9.76515 10.94410 0.015684 0.002397 0.005298
1.24804 11.84328 0.14223 0.006862 -0.004518 -0.006375
1.81184 12.54059 2.45835 -0.006542 -0.005320 -0.002335
11.07858 13.07856 3.28246 0.000018 -0.004146 -0.006339
10.51758 12.28073 1.01313 -0.010402 -0.002108 -0.003835
1.48102 1.85263 7.60783 0.004435 -0.006373 -0.003846
10.92422 12.24797 7.74727 -0.013137 0.000345 -0.003546
9.80346 1.13841 11.94385 0.004733 0.001207 -0.002417
9.15637 1.89459 0.71086 -0.005854 -0.003734 -0.004299
13.27996 2.68114 1.64616 -0.003577 -0.001194 0.005104
0.48179 1.87857 12.89346 0.004162 0.000466 0.008100
8.94971 4.07423 1.18962 0.002276 0.001322 0.001868
7.04489 5.26083 2.24563 -0.001951 -0.005422 -0.004470
8.50441 4.15467 6.13639 -0.000264 0.001318 -0.005188
10.39888 2.91804 5.07224 0.003365 0.003490 -0.001263
7.26521 9.11791 7.23943 0.004853 -0.001229 -0.005399
3.14137 6.17650 7.18048 -0.002021 -0.000037 -0.001676
1.12295 10.16268 9.30372 -0.006819 -0.001239 -0.004294
13.43136 12.15430 9.96363 -0.001204 0.000323 -0.002504
3.59689 0.33680 11.53425 -0.001338 0.007129 0.004448
4.76119 11.68865 11.04987 0.006505 0.008122 0.007500
13.24320 3.38274 11.22960 0.000123 -0.000261 -0.013557
11.51561 3.44269 9.44088 -0.003531 0.001455 -0.001465
1.17452 5.02134 6.92659 0.000103 -0.006455 -0.005936
2.91492 4.42128 8.57959 0.003065 -0.004063 -0.008213
11.81938 7.30312 3.73388 0.000710 0.004309 -0.014583
9.74386 8.43637 8.23965 0.001328 -0.006064 0.013391
7.79516 10.66212 2.48007 -0.001709 -0.008861 0.002064
6.36613 12.55727 1.76806 -0.005324 -0.003088 -0.013296
7.85948 1.44770 5.00642 0.001363 0.007036 -0.002356
9.29831 13.01360 5.76112 0.002474 0.005053 0.011670
4.00656 2.72139 3.04053 0.009038 0.000910 -0.001478
2.83070 3.46128 0.96334 -0.006843 0.001832 0.004769
5.86821 1.57210 12.05230 0.003867 -0.008407 -0.009654
7.06663 0.87260 0.62320 -0.001787 -0.001005 0.003799
11.28659 6.65285 10.36142 0.010644 -0.001265 0.005287
3.74647 2.90389 12.20213 -0.003061 -0.000344 -0.000426
-----------------------------------------------------------------------------------
total drift: -0.023317 -0.047053 0.021195
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4946827319 eV
energy without entropy= -1428.5434842019 energy(sigma->0) = -1428.51094989
d Force = 0.7295704E-04[ 0.529E-04, 0.930E-04] d Energy = 0.8916694E-04-0.162E-04
d Force =-0.4301615E+00[-0.430E+00,-0.430E+00] d Ewald =-0.4301613E+00-0.177E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3619260E-03 (-0.2076123E-01)
number of electron 692.0000049 magnetization
augmentation part 29.5107815 magnetization
free energy = -0.142849432681E+04 energy without entropy= -0.142854323588E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3279435E-03 (-0.4182961E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5106476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
1.0030
free energy = -0.142849465475E+04 energy without entropy= -0.142854359222E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.2306623E-04 (-0.1044578E-04)
number of electron 692.0000049 magnetization
augmentation part 29.5107348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
0.9736 2.0642
free energy = -0.142849463168E+04 energy without entropy= -0.142854356515E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2570014E-06 (-0.5001319E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5107348 magnetization
free energy = -0.142849463194E+04 energy without entropy= -0.142854360012E+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 -57.1260 2 -55.2136 3 -55.2317 4 -57.1457 5 -55.0760
6 -55.2789 7 -55.2976 8 -55.1829 9 -57.2184 10 -57.2408
11 -55.3321 12 -54.4166 13 -54.2983 14 -55.8519 15 -54.3531
16 -54.4700 17 -55.6649 18 -54.2415 19 -54.3398 20 -55.3849
21 -54.3940 22 -54.2299 23 -57.4062 24 -55.5163 25 -55.5137
26 -57.4515 27 -55.4176 28 -55.5226 29 -55.4871 30 -55.3346
31 -57.3819 32 -57.4319 33 -55.3043 34 -54.1094 35 -54.0615
36 -55.4201 37 -53.8709 38 -54.1322 39 -55.5630 40 -54.1285
41 -54.2971 42 -55.2464 43 -54.2575 44 -54.1150 45 -57.2964
46 -55.3189 47 -55.4025 48 -57.2898 49 -55.2701 50 -55.4744
51 -55.2395 52 -55.1849 53 -56.9267 54 -57.4881 55 -55.3658
56 -54.1954 57 -54.2837 58 -55.6926 59 -54.1693 60 -54.2648
61 -55.9731 62 -54.3777 63 -54.5507 64 -55.3952 65 -54.6583
66 -54.5007 67 -57.2061 68 -55.3795 69 -55.3784 70 -57.2660
71 -55.2191 72 -55.3224 73 -55.3688 74 -55.3008 75 -57.3101
76 -57.1625 77 -55.2949 78 -54.1592 79 -54.2136 80 -55.7406
81 -54.1271 82 -54.1734 83 -56.4367 84 -55.0138 85 -55.0095
86 -56.0237 87 -55.1685 88 -54.6050 89 -57.8522 90 -55.5844
91 -55.5909 92 -57.7017 93 -55.3978 94 -55.4263 95 -55.4071
96 -55.3869 97 -57.3351 98 -57.2782 99 -55.4338 100 -54.5304
101 -54.4159 102 -55.8480 103 -54.3002 104 -54.5058 105 -55.4492
106 -53.7774 107 -53.8369 108 -53.6329 109 -53.9655 110 -54.0352
111 -70.2531 112 -70.5984 113 -70.8927 114 -70.8514 115 -70.6760
116 -70.5506 117 -70.5797 118 -70.6853 119 -71.1669 120 -70.7860
121 -77.2458 122 -75.8189 123 -75.7895 124 -75.9182 125 -75.9797
126 -76.8459 127 -76.0778 128 -76.1741 129 -76.1239 130 -76.1370
131 -77.2899 132 -76.0794 133 -75.9243 134 -75.5103 135 -75.7428
136 -77.1833 137 -75.8386 138 -76.0022 139 -75.9949 140 -75.8701
141 -77.1198 142 -76.6805 143 -76.4243 144 -76.0492 145 -75.9705
146 -37.9297 147 -38.0850 148 -37.6020 149 -37.6185 150 -37.7339
151 -37.7420 152 -37.4629 153 -37.4905 154 -37.7324 155 -37.6343
156 -38.3866 157 -38.1937 158 -37.2660 159 -37.3969 160 -36.9424
161 -37.2648 162 -37.3210 163 -37.4048 164 -37.5623 165 -37.4259
166 -38.2689 167 -38.1021 168 -37.2283 169 -37.7058 170 -37.3960
171 -37.4235 172 -37.6135 173 -37.7110 174 -38.0185 175 -37.8509
176 -38.1600 177 -38.2480 178 -37.2573 179 -37.6628 180 -37.3636
181 -37.1868 182 -37.8473 183 -38.0955 184 -38.1700 185 -37.7296
186 -38.3165 187 -38.3519 188 -37.6910 189 -37.7322 190 -37.5865
191 -37.8004 192 -36.8702 193 -37.0330 194 -37.3282 195 -37.5627
196 -39.8310 197 -36.7963
E-fermi : -0.3772 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9721 2.00000
2 -22.6567 2.00000
3 -22.6399 2.00000
4 -22.6071 2.00000
5 -22.5962 2.00000
6 -22.5577 2.00000
7 -22.5482 2.00000
8 -22.5173 2.00000
9 -22.4438 2.00000
10 -22.4246 2.00000
11 -22.3812 2.00000
12 -22.3753 2.00000
13 -22.3327 2.00000
14 -22.2597 2.00000
15 -22.2033 2.00000
16 -22.0824 2.00000
17 -22.0681 2.00000
18 -21.9571 2.00000
19 -21.9130 2.00000
20 -21.8692 2.00000
21 -21.8607 2.00000
22 -21.8478 2.00000
23 -21.7786 2.00000
24 -21.7167 2.00000
25 -21.4741 2.00000
26 -20.2566 2.00000
27 -19.9323 2.00000
28 -19.8661 2.00000
29 -19.8607 2.00000
30 -19.7507 2.00000
31 -19.7117 2.00000
32 -19.7111 2.00000
33 -19.6788 2.00000
34 -19.6391 2.00000
35 -19.3607 2.00000
36 -18.1454 2.00000
37 -18.0813 2.00000
38 -17.9516 2.00000
39 -17.9152 2.00000
40 -17.7283 2.00000
41 -17.2654 2.00000
42 -17.1132 2.00000
43 -17.0957 2.00000
44 -16.9588 2.00000
45 -16.8813 2.00000
46 -16.8224 2.00000
47 -16.7484 2.00000
48 -16.6681 2.00000
49 -16.5695 2.00000
50 -16.3875 2.00000
51 -16.0019 2.00000
52 -15.9354 2.00000
53 -15.8422 2.00000
54 -15.7325 2.00000
55 -15.6012 2.00000
56 -15.3398 2.00000
57 -15.2597 2.00000
58 -15.2277 2.00000
59 -15.0515 2.00000
60 -14.9822 2.00000
61 -14.9665 2.00000
62 -14.7632 2.00000
63 -14.7322 2.00000
64 -14.7038 2.00000
65 -14.4029 2.00000
66 -14.3205 2.00000
67 -14.2700 2.00000
68 -14.1963 2.00000
69 -14.1765 2.00000
70 -14.1536 2.00000
71 -14.0636 2.00000
72 -14.0071 2.00000
73 -13.9645 2.00000
74 -13.9521 2.00000
75 -13.9057 2.00000
76 -13.8462 2.00000
77 -13.6928 2.00000
78 -13.6274 2.00000
79 -13.4718 2.00000
80 -13.3650 2.00000
81 -13.0216 2.00000
82 -12.9005 2.00000
83 -12.8684 2.00000
84 -12.7638 2.00000
85 -12.6399 2.00000
86 -12.5421 2.00000
87 -12.5305 2.00000
88 -12.4846 2.00000
89 -12.4258 2.00000
90 -12.2654 2.00000
91 -12.1523 2.00000
92 -11.9848 2.00000
93 -11.9454 2.00000
94 -11.7175 2.00000
95 -11.6875 2.00000
96 -11.6000 2.00000
97 -11.4436 2.00000
98 -11.4303 2.00000
99 -11.3004 2.00000
100 -11.1869 2.00000
101 -11.1482 2.00000
102 -11.0514 2.00000
103 -11.0225 2.00000
104 -10.9751 2.00000
105 -10.9514 2.00000
106 -10.8775 2.00000
107 -10.8157 2.00000
108 -10.6676 2.00000
109 -10.6282 2.00000
110 -10.5487 2.00000
111 -10.5285 2.00000
112 -10.5070 2.00000
113 -10.3985 2.00000
114 -10.3551 2.00000
115 -10.3140 2.00000
116 -10.2507 2.00000
117 -10.2464 2.00000
118 -10.1804 2.00000
119 -10.1630 2.00000
120 -10.0791 2.00000
121 -10.0354 2.00000
122 -9.9842 2.00000
123 -9.8982 2.00000
124 -9.7783 2.00000
125 -9.6897 2.00000
126 -9.5506 2.00000
127 -9.4505 2.00000
128 -9.3962 2.00000
129 -9.3066 2.00000
130 -9.1960 2.00000
131 -9.1533 2.00000
132 -9.0963 2.00000
133 -9.0747 2.00000
134 -9.0216 2.00000
135 -8.9285 2.00000
136 -8.8397 2.00000
137 -8.7951 2.00000
138 -8.7805 2.00000
139 -8.7637 2.00000
140 -8.6852 2.00000
141 -8.6743 2.00000
142 -8.4442 2.00000
143 -8.3814 2.00000
144 -8.3284 2.00000
145 -8.2625 2.00000
146 -8.1217 2.00000
147 -8.0839 2.00000
148 -8.0591 2.00000
149 -7.9944 2.00000
150 -7.8834 2.00000
151 -7.8419 2.00000
152 -7.8240 2.00000
153 -7.7737 2.00000
154 -7.7617 2.00000
155 -7.6906 2.00000
156 -7.6481 2.00000
157 -7.6040 2.00000
158 -7.5531 2.00000
159 -7.5095 2.00000
160 -7.4043 2.00000
161 -7.3685 2.00000
162 -7.3213 2.00000
163 -7.2795 2.00000
164 -7.1926 2.00000
165 -7.1732 2.00000
166 -7.1369 2.00000
167 -7.1168 2.00000
168 -7.0997 2.00000
169 -7.0938 2.00000
170 -7.0804 2.00000
171 -7.0303 2.00000
172 -7.0086 2.00000
173 -6.9964 2.00000
174 -6.9799 2.00000
175 -6.9411 2.00000
176 -6.9126 2.00000
177 -6.8883 2.00000
178 -6.8646 2.00000
179 -6.8313 2.00000
180 -6.7990 2.00000
181 -6.7897 2.00000
182 -6.7715 2.00000
183 -6.7238 2.00000
184 -6.7176 2.00000
185 -6.6660 2.00000
186 -6.6642 2.00000
187 -6.6385 2.00000
188 -6.6158 2.00000
189 -6.5663 2.00000
190 -6.5504 2.00000
191 -6.5013 2.00000
192 -6.4550 2.00000
193 -6.4362 2.00000
194 -6.4163 2.00000
195 -6.3746 2.00000
196 -6.3568 2.00000
197 -6.3534 2.00000
198 -6.3322 2.00000
199 -6.3131 2.00000
200 -6.2699 2.00000
201 -6.2482 2.00000
202 -6.2042 2.00000
203 -6.1718 2.00000
204 -6.1582 2.00000
205 -6.1237 2.00000
206 -6.1014 2.00000
207 -6.0836 2.00000
208 -6.0744 2.00000
209 -6.0282 2.00000
210 -6.0029 2.00000
211 -5.9828 2.00000
212 -5.9726 2.00000
213 -5.9271 2.00000
214 -5.9196 2.00000
215 -5.8935 2.00000
216 -5.8834 2.00000
217 -5.8687 2.00000
218 -5.8449 2.00000
219 -5.8269 2.00000
220 -5.8029 2.00000
221 -5.7755 2.00000
222 -5.7474 2.00000
223 -5.7301 2.00000
224 -5.6890 2.00000
225 -5.6676 2.00000
226 -5.6584 2.00000
227 -5.6146 2.00000
228 -5.5922 2.00000
229 -5.5533 2.00000
230 -5.5290 2.00000
231 -5.5073 2.00000
232 -5.4947 2.00000
233 -5.4936 2.00000
234 -5.4391 2.00000
235 -5.4278 2.00000
236 -5.3784 2.00000
237 -5.3551 2.00000
238 -5.3346 2.00000
239 -5.3032 2.00000
240 -5.2841 2.00000
241 -5.2603 2.00000
242 -5.2316 2.00000
243 -5.2178 2.00000
244 -5.1835 2.00000
245 -5.1633 2.00000
246 -5.1530 2.00000
247 -5.0960 2.00000
248 -5.0794 2.00000
249 -5.0683 2.00000
250 -5.0544 2.00000
251 -5.0340 2.00000
252 -4.9867 2.00000
253 -4.9553 2.00000
254 -4.9408 2.00000
255 -4.9133 2.00000
256 -4.8936 2.00000
257 -4.8290 2.00000
258 -4.8182 2.00000
259 -4.7934 2.00000
260 -4.7594 2.00000
261 -4.7439 2.00000
262 -4.7114 2.00000
263 -4.6694 2.00000
264 -4.6164 2.00000
265 -4.6059 2.00000
266 -4.5390 2.00000
267 -4.4662 2.00000
268 -4.3726 2.00000
269 -4.3216 2.00000
270 -4.2915 2.00000
271 -4.2691 2.00000
272 -4.1232 2.00000
273 -4.1179 2.00000
274 -4.0868 2.00000
275 -4.0583 2.00000
276 -3.9689 2.00000
277 -3.9660 2.00000
278 -3.8462 2.00000
279 -3.7903 2.00000
280 -3.6839 2.00000
281 -3.5823 2.00000
282 -3.5407 2.00000
283 -3.4276 2.00000
284 -3.4202 2.00000
285 -3.3975 2.00000
286 -3.3854 2.00000
287 -3.2502 2.00000
288 -3.1122 2.00000
289 -3.0391 2.00000
290 -2.9656 2.00000
291 -2.9138 2.00000
292 -2.8836 2.00000
293 -2.8485 2.00000
294 -2.8459 2.00000
295 -2.8268 2.00000
296 -2.7903 2.00000
297 -2.7599 2.00000
298 -2.7298 2.00000
299 -2.7188 2.00000
300 -2.6579 2.00000
301 -2.6108 2.00000
302 -2.6048 2.00000
303 -2.5765 2.00000
304 -2.5383 2.00000
305 -2.4919 2.00000
306 -2.4708 2.00000
307 -2.4514 2.00000
308 -2.3704 2.00000
309 -2.3551 2.00000
310 -2.3480 2.00000
311 -2.3319 2.00000
312 -2.2990 2.00000
313 -2.2773 2.00000
314 -2.2675 2.00000
315 -2.2108 2.00000
316 -2.1956 2.00000
317 -2.1641 2.00000
318 -2.0538 2.00000
319 -1.9673 2.00000
320 -1.9164 2.00000
321 -1.8738 2.00000
322 -1.8382 2.00000
323 -1.8277 2.00000
324 -1.7944 2.00000
325 -1.7832 2.00000
326 -1.7692 2.00000
327 -1.7522 2.00000
328 -1.7203 2.00000
329 -1.6642 2.00000
330 -1.6233 2.00000
331 -1.6168 2.00000
332 -1.5392 2.00000
333 -1.5284 2.00000
334 -1.4829 2.00000
335 -1.4763 2.00000
336 -1.4452 2.00000
337 -1.4308 2.00000
338 -1.3913 2.00000
339 -1.3710 2.00000
340 -1.2978 2.00000
341 -1.1867 2.00000
342 -0.8743 2.00247
343 -0.7008 2.04448
344 -0.6296 2.07051
345 -0.5350 1.97435
346 -0.5139 1.90819
347 0.5078 -0.00000
348 0.6132 -0.00000
349 0.8107 -0.00000
350 0.8704 -0.00000
351 1.0471 -0.00000
352 1.1724 -0.00000
353 1.6280 -0.00000
354 1.6456 -0.00000
355 1.7959 -0.00000
356 1.8184 -0.00000
357 1.8683 -0.00000
358 1.9362 -0.00000
359 1.9513 -0.00000
360 2.1381 -0.00000
361 2.2022 -0.00000
362 2.7059 -0.00000
363 2.9406 -0.00000
364 3.0393 -0.00000
365 3.0502 -0.00000
366 3.1044 -0.00000
367 3.1926 -0.00000
368 3.2159 -0.00000
369 3.2478 -0.00000
370 3.3298 -0.00000
371 3.3443 -0.00000
372 3.3821 -0.00000
373 3.4088 -0.00000
374 3.5012 -0.00000
375 3.5718 -0.00000
376 3.5750 -0.00000
377 3.6158 -0.00000
378 3.6376 -0.00000
379 3.7154 -0.00000
380 3.8018 -0.00000
381 3.8398 -0.00000
382 4.0172 -0.00000
383 4.0990 -0.00000
384 4.2013 -0.00000
385 4.4270 -0.00000
386 4.5919 -0.00000
387 4.6261 -0.00000
388 4.6576 -0.00000
389 4.6815 -0.00000
390 4.6984 -0.00000
391 4.7516 -0.00000
392 4.7850 -0.00000
393 4.8263 -0.00000
394 4.8492 -0.00000
395 4.8964 -0.00000
396 4.9649 0.00000
397 4.9841 0.00000
398 5.0139 0.00000
399 5.0338 0.00000
400 5.0581 0.00000
401 5.0745 0.00000
402 5.1229 0.00000
403 5.1318 0.00000
404 5.1640 0.00000
405 5.2469 0.00000
406 5.2751 0.00000
407 5.4048 0.00000
408 5.4504 0.00000
409 5.4991 0.00000
410 5.5622 0.00000
411 5.6361 0.00000
412 5.7005 0.00000
413 5.7408 0.00000
414 5.8321 0.00000
415 5.9068 0.00000
416 5.9766 0.00000
417 6.0206 0.00000
418 6.1133 0.00000
419 6.1829 0.00000
420 6.2071 0.00000
421 6.2514 0.00000
422 6.3090 0.00000
423 6.3573 0.00000
424 6.3934 0.00000
425 6.4038 0.00000
426 6.4607 0.00000
427 6.5469 0.00000
428 6.5963 0.00000
429 6.6277 0.00000
430 6.7066 0.00000
431 6.7305 0.00000
432 6.7484 0.00000
433 6.7618 0.00000
434 6.8118 0.00000
435 6.8216 0.00000
436 6.8812 0.00000
437 6.9154 0.00000
438 6.9451 0.00000
439 6.9676 0.00000
440 7.0268 0.00000
441 7.0340 0.00000
442 7.0626 0.00000
443 7.1072 0.00000
444 7.1656 0.00000
445 7.1752 0.00000
446 7.2076 0.00000
447 7.2266 0.00000
448 7.2580 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.455 -0.031 -0.314 -0.106 -0.004 -0.070
-4.360 2.234 0.288 0.052 0.240 0.068 0.003 0.045
-0.455 0.288 1.889 -0.198 0.246 0.204 -0.039 0.035
-0.031 0.052 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.314 0.240 0.246 0.209 1.525 0.034 0.028 0.130
-0.106 0.068 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3805.07013 69.47956 -2985.86478 -199.96931 2295.66066 1133.06640
Hartree 6005.90422 9644.50731 6508.29518 -320.88994 1169.10206 216.19541
E(xc) -2772.65413 -2774.54439 -2772.25645 0.98446 5.90755 4.91242
Local -10835.79112-18441.39727-12214.57308 547.49041 -3391.31413 -1269.09382
n-local -1260.06184 -1258.86315 -1258.09535 -8.10914 -0.00305 -5.20980
augment 137.05352 139.36799 140.80548 -0.36701 2.27844 0.23593
Kinetic 11611.13867 11705.52904 11662.54370 -17.60599 -83.70223 -75.76193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1817199 -15.6218301 -18.8462098 1.5334795 -2.0706988 4.3446021
in kB -12.5726422 -10.2393154 -12.3527324 1.0051179 -1.3572378 2.8476658
external PRESSURE = -11.7215634 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.493E+02 -.136E+02 -.766E+02 0.528E+02 0.147E+02 0.788E+02 -.352E+01 -.115E+01 -.226E+01 -.155E-02 -.581E-03 0.341E-03
-.559E+02 0.708E+02 -.959E+02 0.564E+02 -.715E+02 0.965E+02 -.520E+00 0.666E+00 -.583E+00 -.230E-02 -.309E-03 0.501E-03
-.518E+02 -.251E+02 -.192E+02 0.524E+02 0.261E+02 0.190E+02 -.606E+00 -.104E+01 0.195E+00 -.154E-02 -.614E-03 0.127E-02
-.290E+02 -.302E+01 -.404E+01 0.326E+02 0.389E+01 0.667E+01 -.356E+01 -.842E+00 -.266E+01 -.644E-03 -.258E-02 0.310E-02
-.541E+02 -.756E+02 -.453E+01 0.543E+02 0.790E+02 0.284E+01 -.159E+00 -.339E+01 0.167E+01 -.151E-02 0.772E-03 0.105E-02
-.596E+02 -.748E+01 0.259E+01 0.591E+02 0.796E+01 -.374E+01 0.520E+00 -.490E+00 0.114E+01 -.157E-02 0.124E-02 0.107E-02
-.398E+02 0.110E+03 -.429E+02 0.393E+02 -.111E+03 0.427E+02 0.450E+00 0.106E+01 0.287E+00 -.263E-02 0.926E-03 0.470E-03
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.126E+03 0.251E+00 0.292E+01 -.119E+01 -.277E-02 0.652E-03 -.159E-03
-.964E+01 0.699E+02 0.274E+02 0.714E+01 -.707E+02 -.308E+02 0.251E+01 0.817E+00 0.349E+01 -.229E-02 0.126E-02 0.344E-03
-.448E+02 0.232E+02 0.224E+02 0.419E+02 -.252E+02 -.252E+02 0.288E+01 0.195E+01 0.286E+01 -.131E-02 0.158E-02 0.417E-03
-.327E+02 0.227E+02 0.830E+01 0.341E+02 -.201E+02 -.271E+01 -.130E+01 -.254E+01 -.553E+01 -.117E-02 0.106E-02 -.277E-02
-.976E+02 -.431E+02 0.117E+03 0.991E+02 0.438E+02 -.118E+03 -.153E+01 -.679E+00 0.126E+01 0.703E-04 0.157E-02 -.103E-02
-.614E+02 -.897E+02 0.924E+02 0.633E+02 0.911E+02 -.930E+02 -.197E+01 -.147E+01 0.594E+00 0.278E-03 0.162E-02 -.111E-02
0.357E+02 -.366E+01 0.102E+03 -.358E+02 0.389E+00 -.108E+03 0.119E+00 0.326E+01 0.674E+01 -.756E-03 0.146E-02 -.215E-02
0.147E+03 0.600E+02 -.531E+01 -.148E+03 -.606E+02 0.636E+01 0.135E+01 0.605E+00 -.106E+01 -.250E-02 0.153E-02 -.299E-03
0.129E+03 0.993E+02 0.457E+01 -.131E+03 -.100E+03 -.455E+01 0.147E+01 0.903E+00 -.284E-01 -.228E-02 0.112E-02 -.159E-02
-.136E+02 -.721E+02 0.717E+02 0.173E+02 0.787E+02 -.700E+02 -.363E+01 -.655E+01 -.173E+01 0.809E-03 0.355E-02 -.702E-05
-.104E+03 0.960E+01 0.630E+02 0.106E+03 -.112E+02 -.633E+02 -.196E+01 0.163E+01 0.278E+00 0.395E-03 0.165E-02 0.571E-04
-.140E+03 -.166E+02 0.230E+02 0.143E+03 0.162E+02 -.234E+02 -.224E+01 0.422E+00 0.322E+00 0.231E-03 -.245E-03 0.275E-03
-.263E+02 -.210E+01 0.363E+02 0.238E+02 -.326E+01 -.395E+02 0.252E+01 0.536E+01 0.317E+01 0.334E-04 -.157E-02 0.129E-03
0.624E+02 -.836E+02 0.124E+02 -.639E+02 0.844E+02 -.117E+02 0.145E+01 -.820E+00 -.720E+00 -.567E-03 -.943E-03 -.299E-03
0.916E+02 -.600E+02 0.642E+02 -.936E+02 0.601E+02 -.643E+02 0.199E+01 -.432E-01 0.567E-01 0.886E-04 0.105E-02 -.194E-03
-.343E+02 -.164E+02 -.257E+02 0.352E+02 0.200E+02 0.280E+02 -.942E+00 -.354E+01 -.232E+01 0.914E-03 -.189E-02 0.217E-02
-.429E+02 0.287E+02 -.466E+02 0.439E+02 -.287E+02 0.475E+02 -.954E+00 -.430E-01 -.915E+00 0.991E-03 0.272E-03 0.795E-03
0.345E+02 -.472E+02 -.107E+02 -.350E+02 0.484E+02 0.110E+02 0.463E+00 -.109E+01 -.332E+00 0.198E-02 -.915E-04 0.275E-03
-.295E+02 -.312E+02 -.224E+02 0.311E+02 0.341E+02 0.253E+02 -.156E+01 -.297E+01 -.296E+01 0.124E-02 0.601E-04 0.767E-03
0.106E+03 -.647E+02 -.256E+01 -.108E+03 0.665E+02 0.127E+01 0.231E+01 -.180E+01 0.128E+01 0.245E-02 0.404E-03 -.397E-03
0.985E+02 -.195E+02 -.288E+02 -.994E+02 0.195E+02 0.281E+02 0.893E+00 0.106E-01 0.758E+00 0.370E-02 0.114E-02 -.426E-03
0.292E+02 0.524E+02 -.661E+02 -.288E+02 -.536E+02 0.660E+02 -.378E+00 0.125E+01 0.126E+00 0.235E-02 0.125E-02 -.576E-03
-.469E+02 0.828E+02 -.777E+02 0.494E+02 -.850E+02 0.794E+02 -.248E+01 0.215E+01 -.169E+01 0.115E-02 0.557E-03 0.722E-04
0.831E+02 0.257E+02 -.413E+02 -.851E+02 -.287E+02 0.388E+02 0.204E+01 0.299E+01 0.249E+01 0.145E-02 0.188E-02 -.174E-02
0.648E+02 0.178E+02 -.502E+02 -.661E+02 -.216E+02 0.485E+02 0.126E+01 0.373E+01 0.174E+01 0.457E-02 -.453E-03 -.917E-03
0.790E+02 -.559E+02 -.594E+02 -.749E+02 0.614E+02 0.603E+02 -.417E+01 -.550E+01 -.888E+00 0.143E-02 -.144E-02 -.129E-02
0.274E+02 0.597E+02 -.143E+03 -.270E+02 -.611E+02 0.145E+03 -.398E+00 0.133E+01 -.251E+01 0.608E-03 0.475E-03 -.174E-02
-.394E+02 0.550E+02 -.126E+03 0.405E+02 -.555E+02 0.127E+03 -.108E+01 0.474E+00 -.148E+01 0.667E-03 0.179E-02 -.131E-02
0.712E+02 0.125E+02 -.375E+01 -.766E+02 -.172E+02 0.349E+01 0.540E+01 0.470E+01 0.264E+00 0.154E-02 0.101E-02 0.144E-03
0.116E+03 -.860E+02 0.768E+02 -.117E+03 0.886E+02 -.790E+02 0.602E+00 -.260E+01 0.216E+01 0.289E-02 -.716E-03 0.611E-03
0.134E+03 -.801E+02 0.653E+02 -.135E+03 0.811E+02 -.674E+02 0.106E+01 -.971E+00 0.207E+01 0.266E-02 -.174E-02 -.290E-03
-.419E+02 -.742E+01 -.548E+02 0.435E+02 0.964E+01 0.611E+02 -.168E+01 -.222E+01 -.640E+01 -.478E-03 -.146E-02 -.268E-03
-.162E+03 0.347E+01 0.287E+01 0.164E+03 -.410E+01 -.402E+01 -.203E+01 0.630E+00 0.116E+01 -.293E-02 -.151E-02 0.528E-03
-.189E+03 -.175E+02 -.238E+02 0.191E+03 0.171E+02 0.239E+02 -.218E+01 0.384E+00 -.121E+00 -.302E-02 -.131E-02 0.612E-03
-.767E+02 -.290E+02 0.201E+02 0.760E+02 0.280E+02 -.266E+02 0.687E+00 0.102E+01 0.650E+01 0.125E-03 -.116E-02 0.254E-04
0.800E+02 -.503E+02 -.392E+02 -.814E+02 0.508E+02 0.398E+02 0.141E+01 -.499E+00 -.646E+00 0.222E-02 -.128E-02 -.514E-03
0.129E+03 -.924E+01 -.144E+02 -.131E+03 0.949E+01 0.141E+02 0.213E+01 -.252E+00 0.318E+00 0.219E-02 -.137E-02 -.135E-02
-.292E+02 -.900E+01 -.347E+02 0.290E+02 0.110E+02 0.386E+02 0.265E+00 -.201E+01 -.386E+01 0.535E-04 0.623E-03 -.166E-02
0.492E+02 0.286E+02 0.883E+01 -.500E+02 -.289E+02 -.785E+01 0.856E+00 0.289E+00 -.985E+00 -.660E-03 0.345E-03 -.534E-03
-.509E+02 -.620E+02 0.587E+02 0.515E+02 0.630E+02 -.582E+02 -.602E+00 -.990E+00 -.467E+00 -.106E-02 -.647E-03 -.957E-04
-.395E+02 -.487E+02 0.126E+02 0.387E+02 0.495E+02 -.853E+01 0.763E+00 -.716E+00 -.409E+01 -.182E-02 -.223E-02 -.982E-03
-.102E+03 -.788E+02 0.990E+02 0.104E+03 0.807E+02 -.992E+02 -.245E+01 -.184E+01 0.128E+00 -.935E-03 -.590E-03 0.836E-03
-.199E+02 -.180E+02 0.915E+02 0.207E+02 0.179E+02 -.921E+02 -.797E+00 0.559E-01 0.624E+00 -.616E-03 -.125E-02 0.140E-04
0.113E+03 0.447E+02 0.795E+02 -.114E+03 -.454E+02 -.798E+02 0.874E+00 0.691E+00 0.315E+00 0.411E-03 0.404E-04 0.751E-03
0.139E+03 0.828E+02 0.265E+02 -.141E+03 -.851E+02 -.263E+02 0.258E+01 0.226E+01 -.267E+00 0.201E-03 0.735E-03 -.115E-03
0.738E+02 0.297E+02 0.623E+02 -.726E+02 -.309E+02 -.659E+02 -.122E+01 0.116E+01 0.361E+01 0.103E-02 0.618E-04 0.727E-03
-.184E+02 -.442E+02 0.119E+02 0.174E+02 0.476E+02 -.164E+02 0.995E+00 -.339E+01 0.451E+01 -.175E-02 -.203E-02 -.911E-03
0.375E+02 -.156E+02 -.691E+02 -.392E+02 0.173E+02 0.748E+02 0.171E+01 -.177E+01 -.571E+01 -.110E-02 -.235E-02 -.210E-04
0.160E+03 0.221E+02 0.436E+01 -.163E+03 -.228E+02 -.588E+01 0.244E+01 0.751E+00 0.154E+01 0.941E-03 -.110E-02 -.171E-03
0.156E+03 0.156E+02 -.281E+02 -.158E+03 -.163E+02 0.279E+02 0.152E+01 0.619E+00 0.244E+00 0.741E-03 -.664E-03 -.146E-02
-.152E+02 -.382E+02 -.259E+02 0.170E+02 0.363E+02 0.186E+02 -.175E+01 0.182E+01 0.728E+01 -.639E-04 -.163E-02 -.477E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.170E+01 -.711E+00 -.886E+00 -.450E-03 -.165E-02 -.625E-03
-.144E+03 -.389E+02 -.994E+02 0.147E+03 0.386E+02 0.997E+02 -.227E+01 0.270E+00 -.355E+00 -.119E-02 -.255E-02 -.520E-03
0.251E+01 -.263E+02 -.153E+02 -.852E+01 0.297E+02 0.177E+02 0.600E+01 -.347E+01 -.245E+01 -.297E-02 0.179E-02 0.423E-03
0.373E+02 -.377E+02 0.104E+03 -.378E+02 0.382E+02 -.107E+03 0.474E+00 -.541E+00 0.262E+01 -.106E-02 0.770E-03 -.395E-03
0.970E+02 -.629E+02 0.127E+03 -.979E+02 0.638E+02 -.129E+03 0.890E+00 -.927E+00 0.110E+01 0.398E-03 -.650E-04 -.392E-03
0.307E+02 0.403E+02 0.478E+02 -.270E+02 -.442E+02 -.509E+02 -.362E+01 0.389E+01 0.305E+01 -.564E-03 0.612E-03 -.886E-03
-.172E+02 0.499E+02 -.114E+03 0.172E+02 -.497E+02 0.115E+03 0.383E-01 -.206E+00 -.930E+00 0.103E-03 0.791E-03 -.280E-03
-.761E+02 0.532E+02 -.943E+02 0.771E+02 -.540E+02 0.955E+02 -.993E+00 0.784E+00 -.114E+01 0.289E-03 0.466E-03 0.404E-03
0.551E+02 -.169E+01 0.405E+02 -.568E+02 0.441E+01 -.377E+02 0.166E+01 -.268E+01 -.281E+01 -.624E-03 -.120E-02 -.182E-02
0.826E+02 0.509E+02 0.435E+02 -.837E+02 -.515E+02 -.431E+02 0.111E+01 0.573E+00 -.395E+00 0.452E-04 -.130E-02 -.195E-02
-.300E+02 -.227E+02 0.199E+02 0.302E+02 0.237E+02 -.192E+02 -.151E+00 -.950E+00 -.673E+00 0.652E-03 -.109E-02 -.154E-02
0.390E+02 -.972E+01 0.209E+02 -.414E+02 0.115E+02 -.179E+02 0.244E+01 -.176E+01 -.308E+01 -.124E-03 -.132E-02 -.546E-03
-.117E+03 -.443E+02 -.412E+01 0.119E+03 0.464E+02 0.404E+01 -.267E+01 -.212E+01 0.787E-01 0.141E-02 0.261E-03 -.955E-04
-.792E+02 0.188E+02 -.184E+02 0.803E+02 -.186E+02 0.181E+02 -.109E+01 -.259E+00 0.357E+00 0.750E-04 -.829E-04 0.287E-03
0.582E+02 0.920E+02 0.648E+00 -.587E+02 -.928E+02 -.140E+01 0.570E+00 0.748E+00 0.735E+00 -.711E-03 0.167E-03 0.308E-03
0.139E+03 0.960E+02 0.387E+02 -.142E+03 -.977E+02 -.388E+02 0.239E+01 0.177E+01 0.199E+00 -.403E-03 -.801E-03 -.922E-03
-.669E+01 0.752E+02 0.282E+01 0.912E+01 -.775E+02 -.551E+01 -.245E+01 0.225E+01 0.269E+01 -.281E-02 0.434E-03 0.111E-02
-.525E+02 0.449E+02 -.426E+02 0.537E+02 -.478E+02 0.397E+02 -.119E+01 0.289E+01 0.293E+01 -.143E-02 -.261E-03 0.165E-03
-.180E+02 0.109E+01 -.745E+02 0.150E+02 0.425E+01 0.766E+02 0.299E+01 -.533E+01 -.211E+01 -.153E-02 -.235E-03 -.146E-03
0.775E+02 0.652E+02 0.538E+02 -.793E+02 -.668E+02 -.553E+02 0.178E+01 0.163E+01 0.149E+01 -.141E-02 0.806E-03 -.198E-03
0.720E+02 0.624E+02 0.145E+02 -.741E+02 -.632E+02 -.149E+02 0.208E+01 0.815E+00 0.334E+00 -.142E-02 0.909E-04 -.806E-04
-.747E+02 0.335E+02 -.645E+02 0.779E+02 -.401E+02 0.632E+02 -.327E+01 0.659E+01 0.137E+01 -.212E-02 -.137E-02 -.319E-03
-.144E+03 -.654E+02 -.145E+03 0.146E+03 0.666E+02 0.145E+03 -.171E+01 -.117E+01 -.877E+00 -.140E-02 -.695E-04 0.184E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.256E+01 -.970E-01 -.148E+01 -.716E-03 -.324E-03 0.112E-03
-.468E+02 -.547E+02 0.326E+02 0.438E+02 0.546E+02 -.364E+02 0.300E+01 0.144E+00 0.389E+01 0.415E-03 -.171E-02 -.118E-02
0.319E+00 -.715E+02 -.470E+02 0.329E+00 0.727E+02 0.490E+02 -.657E+00 -.122E+01 -.202E+01 -.524E-03 -.800E-03 -.668E-03
0.118E+03 0.577E+00 0.121E+02 -.120E+03 -.164E+01 -.113E+02 0.203E+01 0.106E+01 -.782E+00 -.592E-03 -.455E-03 -.117E-02
-.213E+02 0.825E+01 0.831E+02 0.249E+02 -.117E+02 -.795E+02 -.368E+01 0.349E+01 -.363E+01 -.490E-03 -.137E-02 -.164E-02
-.834E+02 -.708E+02 0.156E+03 0.850E+02 0.714E+02 -.158E+03 -.159E+01 -.603E+00 0.141E+01 -.919E-03 -.261E-02 -.655E-03
-.134E+03 -.561E+02 0.687E+02 0.137E+03 0.560E+02 -.688E+02 -.321E+01 0.170E+00 0.145E+00 -.779E-04 -.254E-02 -.938E-03
0.408E+02 -.239E+02 0.555E+02 -.413E+02 0.283E+02 -.580E+02 0.559E+00 -.441E+01 0.251E+01 -.531E-04 0.738E-04 -.619E-03
0.929E+01 -.264E+02 -.193E+02 -.998E+01 0.280E+02 0.192E+02 0.692E+00 -.152E+01 0.612E-01 -.116E-05 -.291E-03 -.707E-04
-.758E+02 0.745E+01 0.111E+03 0.759E+02 -.658E+01 -.112E+03 -.845E-01 -.866E+00 0.141E+01 -.267E-03 -.124E-02 -.360E-03
-.153E+02 -.258E+02 0.962E+02 0.130E+02 0.298E+02 -.978E+02 0.229E+01 -.401E+01 0.156E+01 -.118E-02 -.170E-02 -.602E-03
-.131E+03 0.538E+02 0.166E+03 0.132E+03 -.544E+02 -.169E+03 -.875E+00 0.598E+00 0.297E+01 -.102E-03 -.700E-03 0.446E-04
-.105E+03 0.534E+02 0.797E+02 0.105E+03 -.541E+02 -.804E+02 -.514E+00 0.732E+00 0.708E+00 0.577E-03 -.270E-03 0.199E-03
-.452E+02 -.306E+01 -.802E+02 0.454E+02 0.277E+01 0.810E+02 -.209E+00 0.299E+00 -.854E+00 0.207E-03 0.520E-03 0.909E-03
0.232E+02 -.374E+02 -.136E+03 -.248E+02 0.382E+02 0.138E+03 0.160E+01 -.879E+00 -.268E+01 0.155E-03 0.578E-03 0.442E-03
-.178E+02 0.210E+02 -.454E+02 0.201E+02 -.246E+02 0.466E+02 -.226E+01 0.359E+01 -.112E+01 -.860E-05 0.145E-02 0.212E-02
-.280E+02 0.707E+02 0.373E+02 0.305E+02 -.737E+02 -.349E+02 -.254E+01 0.304E+01 -.234E+01 0.132E-02 0.100E-04 0.155E-02
0.406E+02 -.330E+02 0.623E+02 -.437E+02 0.379E+02 -.646E+02 0.316E+01 -.490E+01 0.233E+01 0.688E-03 0.130E-02 0.128E-02
0.656E+02 0.832E+02 0.157E+03 -.662E+02 -.849E+02 -.158E+03 0.616E+00 0.163E+01 0.113E+01 0.355E-03 -.365E-03 -.339E-03
0.833E+02 0.477E+02 0.161E+03 -.843E+02 -.486E+02 -.163E+03 0.986E+00 0.837E+00 0.173E+01 0.102E-02 -.124E-02 -.133E-03
0.185E+02 0.140E+02 0.299E+02 -.142E+02 -.195E+02 -.285E+02 -.430E+01 0.551E+01 -.134E+01 0.265E-02 -.142E-02 0.102E-02
-.900E+01 -.110E+03 -.660E+02 0.931E+01 0.112E+03 0.673E+02 -.314E+00 -.191E+01 -.126E+01 0.262E-02 -.796E-03 0.152E-02
-.449E+02 -.958E+02 -.713E+02 0.459E+02 0.965E+02 0.727E+02 -.907E+00 -.686E+00 -.135E+01 0.139E-02 0.740E-03 0.110E-02
0.634E+02 -.417E+01 0.321E+02 -.675E+02 0.607E+01 -.386E+02 0.406E+01 -.190E+01 0.648E+01 0.747E-04 0.161E-02 -.476E-03
0.112E+03 -.487E+02 -.873E+02 -.114E+03 0.497E+02 0.892E+02 0.187E+01 -.992E+00 -.189E+01 -.153E-02 0.228E-02 -.256E-03
0.108E+03 -.741E+02 -.426E+02 -.109E+03 0.748E+02 0.422E+02 0.960E+00 -.684E+00 0.341E+00 -.129E-02 0.892E-03 0.373E-05
0.453E+02 -.429E+02 0.294E+02 -.466E+02 0.438E+02 -.313E+02 0.130E+01 -.845E+00 0.182E+01 -.101E-02 -.145E-03 -.197E-03
-.270E+02 0.452E+02 0.580E+02 0.266E+02 -.450E+02 -.591E+02 0.315E+00 -.211E+00 0.110E+01 0.207E-03 -.425E-03 -.162E-02
-.610E+02 0.712E+02 0.534E+02 0.620E+02 -.717E+02 -.546E+02 -.105E+01 0.456E+00 0.123E+01 0.107E-02 0.657E-04 -.188E-02
0.108E+03 0.551E+01 0.644E+02 -.113E+03 -.533E+01 -.659E+02 0.498E+01 -.183E+00 0.151E+01 -.803E-03 -.241E-02 0.230E-02
-.130E+03 0.353E+02 -.847E+01 0.138E+03 -.365E+02 0.744E+01 -.826E+01 0.117E+01 0.103E+01 -.218E-02 0.193E-02 -.152E-02
-.410E+02 0.389E+02 0.496E+02 0.428E+02 -.406E+02 -.526E+02 -.177E+01 0.164E+01 0.301E+01 0.532E-03 -.137E-02 0.124E-02
0.827E+02 -.725E+02 -.121E+03 -.838E+02 0.750E+02 0.125E+03 0.109E+01 -.248E+01 -.472E+01 0.334E-02 -.373E-03 -.215E-02
-.968E+02 -.141E+02 0.731E+02 0.100E+03 0.131E+02 -.754E+02 -.356E+01 0.106E+01 0.233E+01 -.542E-03 -.960E-03 -.245E-02
0.696E+02 0.253E+01 -.752E+02 -.679E+02 -.402E+01 0.772E+02 -.167E+01 0.151E+01 -.204E+01 -.158E-02 -.283E-02 0.649E-03
0.307E+02 0.622E+02 0.117E+03 -.324E+02 -.640E+02 -.120E+03 0.171E+01 0.171E+01 0.351E+01 -.479E-03 -.750E-03 -.134E-02
-.514E+00 0.222E+02 -.135E+03 0.951E+00 -.227E+02 0.141E+03 -.438E+00 0.528E+00 -.543E+01 -.268E-02 0.974E-03 0.102E-02
0.114E+02 0.896E+02 0.832E+02 -.145E+02 -.966E+02 -.855E+02 0.307E+01 0.693E+01 0.236E+01 -.467E-03 -.162E-02 -.254E-02
0.657E+02 -.277E+02 0.685E+02 -.668E+02 0.283E+02 -.703E+02 0.107E+01 -.589E+00 0.176E+01 0.778E-03 0.573E-03 0.240E-02
0.133E+03 0.878E+01 0.202E+02 -.158E+03 -.238E+02 0.985E+01 0.246E+02 0.150E+02 -.300E+02 -.176E-02 0.253E-02 -.125E-02
0.624E+02 0.173E+03 -.167E+03 -.819E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 0.206E-03 0.301E-02 -.122E-02
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.152E-02 0.892E-03 0.167E-02
-.263E+02 0.284E+03 -.140E+03 0.352E+02 -.327E+03 0.175E+03 -.893E+01 0.432E+02 -.347E+02 -.490E-02 0.702E-04 0.264E-02
-.170E+03 -.276E+03 0.228E+02 0.184E+03 0.329E+03 -.303E+02 -.140E+02 -.534E+02 0.756E+01 -.258E-02 -.150E-03 0.421E-03
-.642E+02 -.230E+02 0.104E+03 0.844E+02 0.353E+02 -.142E+03 -.202E+02 -.123E+02 0.374E+02 -.100E-02 -.922E-03 0.193E-02
-.102E+03 0.248E+03 -.120E+03 0.130E+03 -.295E+03 0.136E+03 -.273E+02 0.474E+02 -.163E+02 -.206E-02 -.248E-02 0.451E-02
0.157E+03 -.630E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 -.368E-03 0.294E-03 -.168E-02
-.117E+03 0.815E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.135E-02 0.201E-02 -.399E-02
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.909E+02 0.328E+02 -.441E+02 0.923E+01 0.623E-02 -.548E-03 -.355E-02
-.156E+03 -.261E+02 -.142E+03 0.187E+03 0.184E+02 0.170E+03 -.312E+02 0.771E+01 -.278E+02 -.903E-03 0.562E-03 -.108E-02
-.238E+02 0.216E+03 0.997E+01 -.284E+01 -.263E+03 -.197E+02 0.266E+02 0.462E+02 0.977E+01 0.381E-03 0.197E-02 -.141E-02
-.246E+03 -.247E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.119E-02 -.318E-02 0.171E-03
0.345E+03 0.131E+03 0.810E+01 -.396E+03 -.151E+03 0.154E+01 0.502E+02 0.198E+02 -.963E+01 0.192E-02 0.206E-02 0.486E-03
-.251E+03 -.101E+03 -.262E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.405E+01 -.408E+02 0.736E-03 -.444E-02 0.554E-03
-.213E+03 -.562E+02 -.194E+03 0.234E+03 0.823E+02 0.219E+03 -.211E+02 -.261E+02 -.250E+02 -.199E-02 -.168E-02 0.203E-04
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.133E+02 0.160E-03 0.244E-02 -.167E-02
-.112E+03 -.666E+02 0.195E+03 0.156E+03 0.920E+02 -.215E+03 -.441E+02 -.253E+02 0.199E+02 0.113E-02 -.151E-02 0.851E-03
0.218E+03 0.159E+03 0.153E+02 -.269E+03 -.178E+03 -.603E+01 0.506E+02 0.187E+02 -.930E+01 -.339E-02 0.200E-03 0.121E-02
-.283E+03 -.183E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.382E+02 -.156E+02 0.673E-03 0.324E-02 -.129E-02
0.113E+03 -.982E+02 -.964E+02 -.121E+03 0.126E+03 0.130E+03 0.827E+01 -.278E+02 -.331E+02 0.185E-02 0.140E-02 0.157E-02
0.218E+03 0.525E+02 -.136E+03 -.243E+03 -.629E+02 0.182E+03 0.253E+02 0.104E+02 -.456E+02 0.206E-03 0.103E-02 0.183E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.557E-02 -.246E-02 0.906E-03
0.879E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.269E+02 -.412E+02 0.229E-02 0.768E-03 0.396E-03
-.104E+02 0.828E+02 0.275E+03 0.173E+02 -.823E+02 -.331E+03 -.690E+01 -.466E+00 0.559E+02 0.375E-02 0.147E-02 -.181E-02
-.104E+02 -.422E+02 0.218E+01 0.106E+02 0.477E+02 -.444E+01 -.212E+00 -.554E+01 0.226E+01 -.385E-03 0.419E-03 0.174E-03
-.427E+01 0.563E+02 -.474E+02 0.376E+01 -.616E+02 0.499E+02 0.518E+00 0.534E+01 -.244E+01 -.472E-03 0.202E-03 -.239E-03
-.424E+02 -.139E+02 0.546E+02 0.458E+02 0.154E+02 -.591E+02 -.339E+01 -.144E+01 0.457E+01 0.362E-04 0.145E-03 -.168E-03
-.243E+02 -.424E+02 0.187E+02 0.282E+02 0.468E+02 -.182E+02 -.386E+01 -.440E+01 -.436E+00 -.741E-04 -.118E-04 -.529E-04
0.607E+02 0.204E+02 -.200E+02 -.644E+02 -.215E+02 0.244E+02 0.361E+01 0.112E+01 -.437E+01 -.703E-03 -.359E-04 0.562E-04
0.564E+02 0.469E+02 -.274E+01 -.603E+02 -.511E+02 0.220E+01 0.392E+01 0.427E+01 0.546E+00 -.623E-03 -.208E-03 -.472E-03
-.348E+02 0.258E+02 0.195E+02 0.384E+02 -.301E+02 -.213E+02 -.362E+01 0.431E+01 0.181E+01 0.379E-03 0.125E-03 -.539E-04
-.640E+02 -.490E+01 -.142E+01 0.699E+02 0.509E+01 0.199E+01 -.584E+01 -.195E+00 -.581E+00 0.756E-04 -.176E-03 -.754E-04
0.288E+02 -.350E+02 -.116E+02 -.322E+02 0.392E+02 0.138E+02 0.335E+01 -.420E+01 -.229E+01 -.302E-03 -.186E-03 -.127E-03
0.441E+02 0.109E+01 0.174E+02 -.499E+02 -.192E+01 -.174E+02 0.579E+01 0.826E+00 0.238E-01 -.254E-03 0.162E-03 0.413E-04
0.398E+02 -.227E+02 0.234E+01 -.439E+02 0.261E+02 -.488E+01 0.415E+01 -.335E+01 0.255E+01 0.200E-03 0.112E-03 0.291E-04
-.236E+02 0.309E+02 -.250E+02 0.278E+02 -.342E+02 0.275E+02 -.426E+01 0.330E+01 -.252E+01 0.220E-03 0.760E-04 -.563E-04
-.225E+01 0.380E+02 -.615E+02 0.237E+01 -.425E+02 0.655E+02 -.111E+00 0.451E+01 -.395E+01 0.189E-03 0.152E-03 -.386E-03
-.430E+02 0.233E+02 -.558E+02 0.470E+02 -.236E+02 0.600E+02 -.406E+01 0.249E+00 -.417E+01 0.615E-05 0.525E-03 -.423E-03
0.322E+02 -.249E+02 0.331E+02 -.325E+02 0.295E+02 -.368E+02 0.267E+00 -.469E+01 0.370E+01 0.399E-03 -.317E-03 0.304E-03
0.402E+02 -.270E+02 0.350E+02 -.446E+02 0.276E+02 -.389E+02 0.435E+01 -.572E+00 0.395E+01 0.435E-03 -.340E-03 0.113E-03
-.561E+02 0.215E+01 0.158E+02 0.605E+02 -.354E+01 -.195E+02 -.435E+01 0.138E+01 0.370E+01 -.730E-03 -.123E-03 0.181E-03
-.710E+02 -.913E+01 -.117E+02 0.766E+02 0.933E+01 0.133E+02 -.560E+01 -.209E+00 -.167E+01 -.852E-03 -.192E-03 -.101E-03
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.303E+02 0.268E+02 0.431E+01 -.158E+01 -.356E+01 0.415E-03 -.232E-03 -.548E-04
0.752E+02 -.191E+01 0.977E+01 -.808E+02 0.153E+01 -.114E+02 0.560E+01 0.375E+00 0.167E+01 0.686E-03 -.183E-03 -.271E-03
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.304E+02 -.470E+01 -.361E+01 0.264E+00 -.282E-03 0.111E-04 0.888E-04
0.484E+02 0.329E+02 -.624E+01 -.531E+02 -.365E+02 0.649E+01 0.468E+01 0.363E+01 -.246E+00 0.703E-04 0.220E-04 -.630E-04
0.654E+02 0.181E+02 0.124E+02 -.695E+02 -.203E+02 -.161E+02 0.417E+01 0.219E+01 0.375E+01 0.425E-03 -.521E-04 0.105E-03
0.653E+02 0.122E+02 -.873E+01 -.708E+02 -.124E+02 0.103E+02 0.557E+01 0.221E+00 -.155E+01 0.441E-03 -.173E-04 -.212E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.403E+01 -.168E+01 -.383E+01 0.260E-03 -.217E-03 0.471E-04
-.711E+02 -.815E+01 -.314E+02 0.768E+02 0.789E+01 0.301E+02 -.576E+01 0.258E+00 0.133E+01 -.825E-04 -.351E-03 -.113E-04
0.120E+02 -.687E+01 0.421E+02 -.113E+02 0.715E+01 -.480E+02 -.715E+00 -.277E+00 0.589E+01 0.122E-03 0.132E-04 0.613E-04
0.484E+02 -.341E+02 0.471E+02 -.523E+02 0.369E+02 -.504E+02 0.386E+01 -.284E+01 0.329E+01 0.482E-03 -.249E-03 0.115E-03
-.190E+01 0.146E+02 -.593E+02 0.146E+01 -.144E+02 0.649E+02 0.441E+00 -.227E+00 -.569E+01 0.164E-03 0.528E-04 0.156E-03
-.375E+02 0.287E+02 -.380E+02 0.415E+02 -.314E+02 0.412E+02 -.400E+01 0.267E+01 -.317E+01 0.245E-03 -.122E-03 0.441E-03
-.403E+02 -.251E+02 -.962E+01 0.450E+02 0.287E+02 0.972E+01 -.473E+01 -.360E+01 -.104E+00 0.664E-03 0.279E-03 0.334E-04
0.556E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.336E+01 0.105E+00 -.744E-04 -.180E-03 -.761E-04
0.415E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 -.814E-05 0.343E-03 0.123E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.279E-01 0.820E+00 -.880E-04 0.169E-03 0.193E-03
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.372E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 -.105E-03 0.213E-03 0.146E-03
-.680E+02 -.666E+01 -.524E+02 0.737E+02 0.597E+01 0.540E+02 -.576E+01 0.694E+00 -.153E+01 0.597E-04 0.197E-03 0.233E-03
0.592E+01 -.261E+02 -.578E+02 -.759E+01 0.278E+02 0.629E+02 0.168E+01 -.165E+01 -.518E+01 -.463E-03 0.994E-04 0.298E-03
0.732E+02 0.113E+02 -.363E+00 -.789E+02 -.121E+02 0.152E+01 0.573E+01 0.807E+00 -.116E+01 -.375E-03 -.940E-04 -.476E-04
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 -.179E-03 -.369E-03 -.779E-04
-.409E+02 -.188E+02 0.140E+02 0.467E+02 0.199E+02 -.150E+02 -.576E+01 -.113E+01 0.992E+00 -.400E-03 -.420E-03 -.147E-05
-.404E+02 0.217E+02 0.636E+02 0.427E+02 -.230E+02 -.688E+02 -.231E+01 0.136E+01 0.526E+01 -.714E-04 -.432E-05 0.105E-04
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.394E-04 0.170E-03 0.131E-03
0.229E+02 0.499E+02 0.552E+02 -.229E+02 -.549E+02 -.582E+02 0.658E-01 0.503E+01 0.301E+01 0.158E-03 -.232E-03 -.258E-03
0.382E+02 0.217E+02 0.614E+02 -.418E+02 -.223E+02 -.660E+02 0.355E+01 0.627E+00 0.462E+01 0.161E-03 -.469E-03 -.203E-03
-.171E+00 -.461E+02 -.373E+02 0.741E-01 0.512E+02 0.402E+02 0.978E-01 -.506E+01 -.296E+01 0.368E-03 -.268E-03 0.140E-03
-.277E+02 -.339E+02 -.468E+02 0.310E+02 0.344E+02 0.515E+02 -.335E+01 -.487E+00 -.477E+01 0.144E-03 -.146E-03 -.159E-03
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.139E+01 -.534E+01 -.246E-03 0.260E-03 0.214E-03
0.438E+02 -.296E+02 -.179E+02 -.487E+02 0.327E+02 0.184E+02 0.482E+01 -.311E+01 -.431E+00 -.112E-04 -.159E-03 -.820E-05
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.278E+02 -.298E+02 -.220E+01 0.153E+01 0.508E+01 0.320E-03 -.745E-04 -.267E-03
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.291E+01 0.482E+00 0.718E-03 -.222E-03 -.277E-03
0.558E+02 0.254E+01 0.320E+02 -.613E+02 -.440E+01 -.363E+02 0.555E+01 0.186E+01 0.433E+01 -.133E-03 -.156E-04 0.458E-03
0.934E+01 -.177E+02 0.173E+02 -.123E+02 0.195E+02 -.221E+02 0.293E+01 -.180E+01 0.486E+01 -.213E-03 -.621E-04 -.149E-03
-----------------------------------------------------------------------------------------------
0.871E+01 0.492E+01 0.607E+02 -.894E-12 0.196E-11 -.369E-12 -.870E+01 -.496E+01 -.606E+02 -.224E-01 -.190E-01 -.267E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60970 6.01549 11.89058 0.023057 0.005376 0.018053
0.30179 6.71723 12.49332 -0.006999 -0.004005 0.000600
0.38662 7.99174 11.91569 0.004225 0.020966 -0.005212
12.77885 8.10412 10.88345 -0.005014 0.022920 -0.023547
1.30756 8.93821 12.35143 -0.008086 0.009311 -0.011628
2.12024 8.52512 13.40024 -0.014353 -0.007145 -0.017156
2.04661 7.20921 0.49172 -0.012891 -0.032888 0.004443
1.14176 6.25324 0.04435 0.007011 -0.011103 0.010649
2.89385 7.18284 1.71095 0.008336 -0.022498 0.030865
3.01313 9.32379 0.76969 -0.005075 -0.006441 -0.003026
3.65345 9.08254 3.13761 0.013659 0.017221 0.049707
4.59217 10.10353 3.27513 -0.007208 -0.008459 -0.006454
4.68154 10.82112 4.46960 -0.025023 -0.028907 -0.007838
3.82432 10.49646 5.51942 0.006509 -0.008462 -0.024274
2.89177 9.45833 5.39139 0.009347 0.006428 -0.008570
2.80667 8.75146 4.20554 0.004723 0.001804 -0.015291
4.47061 12.30079 7.04080 -0.004165 -0.009259 -0.001483
5.85838 12.40286 7.07820 0.017166 0.000042 0.000040
6.43847 0.05691 7.62915 0.003206 0.006436 -0.001814
5.62740 1.06223 8.15730 -0.001938 -0.002427 0.008100
4.23496 0.96701 8.07789 0.012402 0.012636 0.007339
3.66307 13.31945 7.53324 -0.016099 0.008751 0.004491
7.18005 2.08496 9.85800 -0.001014 -0.009018 0.003562
7.30119 3.45598 10.42529 0.017942 -0.002873 0.016904
6.34272 4.26958 9.81411 -0.012874 0.028788 0.002188
5.65481 3.47139 8.77701 0.007537 0.006828 -0.000731
6.13859 5.60095 10.16589 -0.003441 -0.006567 -0.007212
7.01267 6.08417 11.13170 -0.017009 -0.000435 -0.018840
7.99124 5.27801 11.71761 0.020299 -0.014066 0.010763
8.16067 3.93308 11.40907 -0.005108 -0.004271 0.000465
8.84485 6.13177 12.57105 0.002152 0.004873 0.001774
7.20534 7.47672 11.61663 0.009118 0.006421 0.004474
9.26453 8.59036 12.56820 0.006347 0.001251 -0.001361
10.26279 8.49728 0.07670 -0.003537 -0.005606 0.005398
11.25273 9.47023 0.11348 -0.010240 0.003184 -0.005359
11.22589 10.56039 12.67722 0.017366 0.000274 0.008870
10.19620 10.66457 11.74227 -0.013027 -0.006177 -0.005142
9.21706 9.67785 11.68079 0.006727 -0.007617 0.002619
12.58133 11.96873 0.46189 0.007140 0.003531 -0.009010
0.45004 12.10256 0.83765 0.001402 -0.003772 0.015148
0.76918 12.50395 2.14108 0.006070 -0.001597 -0.000820
13.20971 12.80631 3.03281 -0.011091 0.007187 -0.001665
11.87577 12.78122 2.60167 0.007741 0.001105 0.003241
11.55678 12.34888 1.33051 0.000183 -0.001068 0.015521
12.55396 12.33611 5.32836 0.017363 0.027766 0.015238
12.60710 13.05614 6.60602 0.020303 -0.001682 -0.011080
0.19221 0.50320 6.50571 0.018203 0.003054 0.000828
0.67736 0.54821 5.08083 0.001867 0.007929 0.007774
0.61572 1.19226 7.64022 0.005006 -0.006892 -0.017083
13.32018 0.98857 8.79164 -0.008677 -0.010150 0.008225
12.15466 0.22792 8.76701 -0.021430 -0.007863 -0.006636
11.78581 12.91678 7.71244 -0.003830 0.002658 0.010860
11.45722 0.33674 10.05979 -0.004292 -0.002577 0.011854
0.05192 1.51053 10.20844 -0.007899 0.028968 0.010726
11.92070 1.49890 12.22133 -0.000732 -0.009861 -0.005990
10.57038 1.51368 12.61853 -0.007099 0.005456 0.014635
10.20423 1.93110 0.41574 -0.008007 -0.000891 -0.015539
11.17417 2.39946 1.30309 -0.000691 0.004679 0.004269
12.52000 2.36119 0.93079 0.014130 -0.005093 -0.017127
12.89404 1.91963 13.14719 -0.002421 0.000234 0.003515
9.77962 3.39813 3.06587 0.000111 -0.000331 -0.013517
8.82631 4.04113 2.26848 -0.002793 -0.003013 0.008840
7.76383 4.72524 2.86626 -0.000193 -0.004324 0.007623
7.64072 4.76856 4.25357 0.008341 0.005108 -0.006322
8.58909 4.10803 5.04797 0.005672 -0.005901 -0.007893
9.64733 3.42303 4.46269 -0.012178 0.005361 0.006068
5.40544 5.39504 5.42028 0.020547 0.033327 0.003816
5.13122 6.53555 6.36925 0.000227 0.009115 0.003932
6.24216 7.38760 6.36214 -0.004422 0.007219 0.006357
7.18570 6.89886 5.33549 0.012823 -0.019926 -0.016959
6.39060 8.46768 7.22921 -0.010096 -0.004598 -0.002076
5.32091 8.67763 8.08705 -0.010815 0.002775 0.008520
4.16542 7.89471 8.04600 0.005338 -0.020440 -0.015303
4.03825 6.79148 7.19801 -0.010642 0.003974 0.008382
3.16509 8.51828 8.95781 -0.024270 -0.017528 -0.002005
5.12374 9.77781 9.06159 0.017966 -0.010449 -0.012488
3.06177 10.80563 10.03257 -0.008380 0.015600 0.016164
1.69828 10.96175 9.76224 -0.012874 0.008463 0.002557
1.03029 12.12962 10.12139 -0.006266 -0.003960 -0.002656
1.73502 13.20632 10.66691 0.005618 0.005627 0.006461
3.06581 13.00735 11.05044 -0.015761 0.007360 -0.002058
3.72122 11.81114 10.76026 0.010604 -0.007638 0.002110
1.49929 3.66373 10.06020 0.029013 0.000821 0.000279
0.10053 3.08538 10.21747 -0.008684 -0.002032 0.018454
12.57154 3.60977 9.23274 0.013628 -0.003242 0.009647
12.96722 4.31668 8.14913 -0.006489 0.020290 -0.014305
0.90438 4.54239 7.86812 0.015686 0.001886 -0.004532
1.86371 4.20228 8.75899 -0.021541 -0.000015 0.005142
11.08289 5.88250 7.94378 0.023482 -0.010101 -0.014811
10.87478 7.00891 7.03067 0.003892 0.004725 -0.007505
11.51574 6.72365 5.81550 -0.014188 0.004453 0.046413
12.30005 5.47637 5.99835 -0.000146 -0.001281 -0.007905
11.38986 7.55256 4.70428 -0.007642 0.013127 -0.008138
10.63519 8.70045 4.92525 -0.003215 -0.000862 0.016001
10.11566 9.03161 6.17947 0.005786 0.003618 -0.042871
10.19417 8.19225 7.27733 0.003106 -0.014600 0.010462
9.33721 10.27958 6.05870 0.013492 -0.021834 0.014578
10.10073 9.68546 3.94994 -0.001982 -0.005812 -0.013106
8.61554 11.71162 4.17828 0.004874 0.000142 -0.002589
7.81847 11.60035 3.03505 0.011506 -0.014177 0.008266
7.02462 12.67202 2.62764 -0.014024 -0.002533 -0.014256
7.03086 0.38785 3.34054 -0.002094 0.015944 0.006224
7.87225 0.51269 4.45104 -0.001172 0.001036 0.006149
8.66505 12.92175 4.88154 0.008381 0.005607 0.015385
5.58050 1.74170 1.94564 -0.001377 0.004104 0.007482
4.39253 2.46994 2.05136 -0.007097 0.011215 0.008900
3.74818 2.87680 0.88614 -0.005625 0.001191 0.006251
4.26816 2.58374 13.10109 -0.004228 0.001368 0.007710
5.45238 1.85229 13.02014 -0.006223 -0.001073 0.000418
6.12865 1.42165 0.70193 0.018666 -0.008972 -0.015454
12.06790 6.90732 10.97522 0.003667 -0.003387 0.000832
3.39222 8.50195 1.86641 -0.003401 -0.004303 -0.008995
6.18669 2.17116 8.84765 -0.006484 0.008349 -0.002737
8.40701 7.46868 12.37006 0.000149 0.011275 -0.009912
13.38870 13.02762 4.43110 -0.009271 -0.012550 -0.014766
12.28283 1.07484 10.90714 0.016520 0.016949 0.008840
6.71831 5.64683 4.91418 -0.002106 -0.001051 0.000018
3.76653 9.68472 9.49585 -0.003615 -0.012118 -0.003215
12.04549 5.04338 7.34407 -0.005460 -0.000706 0.018126
9.31165 10.59412 4.69680 -0.017459 0.020289 -0.025967
3.78763 11.12845 6.73664 0.000987 0.014299 0.030952
12.18993 4.89146 12.13249 -0.010955 -0.030913 0.007855
12.53554 9.01003 10.09857 -0.004696 0.000263 -0.003195
3.09287 6.25533 2.48086 -0.003856 0.007785 -0.007191
3.32079 10.49618 0.62522 0.007625 0.016213 0.002514
12.25619 11.50439 12.67687 0.010713 0.012952 0.010457
7.75804 1.06908 10.20376 -0.003163 0.004815 0.003511
4.79824 3.84689 7.98795 0.010403 -0.001017 -0.000028
9.76413 5.77108 13.28824 0.011699 -0.011318 0.006968
6.49255 8.44643 11.40678 -0.013391 0.018280 -0.010558
10.92554 2.78184 2.61405 0.002369 -0.003842 -0.001917
11.94369 11.30218 5.09263 -0.007626 -0.014756 -0.013213
1.51080 1.27856 4.57685 -0.002532 -0.003779 0.002678
10.34352 13.35208 10.33897 -0.016397 -0.013893 0.002500
2.26470 3.74188 11.02826 -0.027675 -0.005498 -0.026394
1.23485 1.02400 10.84623 0.007017 -0.013871 -0.001547
4.70403 4.44973 5.12824 -0.020437 -0.032109 -0.009498
8.18202 7.45775 4.89808 0.010163 0.000937 -0.006750
2.02662 8.11688 9.17188 0.018562 0.011471 0.001886
5.93676 10.61798 9.40064 -0.019979 -0.012606 -0.005990
6.20360 1.46011 3.14814 0.012716 -0.008132 0.007683
10.53779 5.67843 9.02674 -0.017835 -0.003612 0.026259
13.04752 4.91355 5.21764 -0.006629 0.000467 0.007044
8.78016 10.89457 6.96512 0.007731 -0.007379 -0.014598
10.23986 9.70550 2.74160 -0.009073 0.008276 0.016742
1.34811 9.94675 11.94409 -0.007488 -0.027097 0.001465
1.04759 5.26598 0.49868 0.006785 0.021343 0.003234
5.22830 10.36420 2.43181 0.006258 0.011216 0.011451
5.39597 11.63632 4.56155 0.008530 0.015765 0.004920
2.21535 9.24505 6.21964 -0.001698 0.008025 -0.002077
2.06571 7.95946 4.09446 0.002219 0.019255 0.004781
6.50383 11.60029 6.72982 0.007237 -0.014668 -0.004713
7.52151 0.11222 7.72514 0.006288 -0.004425 -0.007093
3.61049 1.74572 8.50964 -0.004231 -0.004276 -0.004954
2.58619 13.17554 7.52502 -0.017430 0.000287 -0.001282
5.37629 6.21968 9.69418 0.014815 -0.006550 0.003348
8.93733 3.32390 11.87207 -0.005634 0.008242 -0.001153
10.28110 7.68439 0.79525 0.002794 0.020238 -0.004018
12.02413 9.42395 0.88076 -0.000925 0.006384 -0.005002
10.15472 11.51447 11.06330 0.011107 -0.009490 0.005733
8.41975 9.76459 10.94312 0.011493 0.004247 0.001324
1.24789 11.84288 0.14280 0.012941 -0.006399 -0.012638
1.81184 12.54042 2.45917 -0.006059 -0.005972 -0.004950
11.07873 13.07870 3.28278 -0.000164 -0.004154 -0.006976
10.51765 12.28060 1.01330 -0.012532 -0.001586 -0.004368
1.48127 1.85224 7.60826 0.005310 -0.005709 -0.004634
10.92384 12.24848 7.74719 -0.012686 0.000533 -0.003367
9.80346 1.13796 11.94356 0.002595 0.000703 -0.004152
9.15587 1.89471 0.71059 -0.002700 -0.003951 -0.006061
13.27921 2.68092 1.64646 -0.003826 -0.001732 0.003121
0.48164 1.87773 12.89367 0.002365 0.001405 0.008866
8.94864 4.07435 1.18940 0.004010 0.001481 -0.004020
7.04401 5.26137 2.24622 -0.004915 -0.003851 -0.009925
8.50447 4.15502 6.13629 -0.000289 0.001208 -0.005938
10.39918 2.91827 5.07138 0.001207 0.005055 -0.000860
7.26492 9.11788 7.23940 0.006024 -0.001815 -0.006442
3.14113 6.17647 7.17986 0.000010 0.000796 -0.001639
1.12287 10.16236 9.30289 -0.008104 0.001142 -0.003265
13.43129 12.15413 9.96329 -0.002502 0.000817 -0.002528
3.59697 0.33588 11.53387 0.000474 0.009435 0.006465
4.76133 11.68760 11.04914 0.000318 0.010017 0.006958
13.24402 3.38311 11.22978 0.001657 -0.004702 -0.023569
11.51605 3.44218 9.44135 -0.005936 0.002482 -0.002064
1.17437 5.02046 6.92617 -0.001554 -0.005090 -0.008220
2.91518 4.42089 8.57871 0.004173 -0.004076 -0.009086
11.81923 7.30298 3.73372 -0.001109 0.006047 -0.011494
9.74422 8.43608 8.23985 0.002440 -0.007629 0.011572
7.79461 10.66281 2.48050 -0.002099 -0.008204 0.001850
6.36596 12.55761 1.76844 -0.002351 -0.001087 -0.009734
7.86004 1.44802 5.00641 0.001034 0.009421 -0.001677
9.29826 13.01471 5.76129 0.002648 0.001013 0.010736
4.00657 2.72239 3.04027 0.010050 -0.000157 -0.002277
2.83054 3.46173 0.96356 -0.006960 0.001397 0.002770
5.86728 1.57186 12.05228 0.005285 -0.009181 -0.009870
7.06641 0.87295 0.62269 -0.008611 0.002317 0.005794
11.28708 6.65187 10.36161 0.011685 0.001097 0.005124
3.74556 2.90365 12.20214 -0.001842 -0.000564 -0.002963
-----------------------------------------------------------------------------------
total drift: -0.013947 -0.050951 0.046849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4946319412 eV
energy without entropy= -1428.5436001165 energy(sigma->0) = -1428.51095467
d Force =-0.8952608E-04[-0.285E-03, 0.106E-03] d Energy =-0.5079065E-04-0.387E-04
d Force =-0.8596903E+00[-0.859E+00,-0.860E+00] d Ewald =-0.8596900E+00-0.362E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.9201502E-04 (-0.1105689E-01)
number of electron 692.0000049 magnetization
augmentation part 29.5105407 magnetization
free energy = -0.142849453967E+04 energy without entropy= -0.142854344751E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1753649E-03 (-0.2263849E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5106018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
0.9697
free energy = -0.142849471503E+04 energy without entropy= -0.142854361950E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1448882E-04 (-0.5575896E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5105243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
0.9855 2.0292
free energy = -0.142849470055E+04 energy without entropy= -0.142854361804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1042252E-05 (-0.2608914E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5105243 magnetization
free energy = -0.142849469950E+04 energy without entropy= -0.142854361144E+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 -57.1268 2 -55.2141 3 -55.2315 4 -57.1454 5 -55.0752
6 -55.2788 7 -55.2972 8 -55.1829 9 -57.2188 10 -57.2412
11 -55.3322 12 -54.4168 13 -54.2991 14 -55.8518 15 -54.3532
16 -54.4696 17 -55.6652 18 -54.2416 19 -54.3403 20 -55.3855
21 -54.3942 22 -54.2301 23 -57.4063 24 -55.5161 25 -55.5134
26 -57.4512 27 -55.4170 28 -55.5226 29 -55.4872 30 -55.3343
31 -57.3824 32 -57.4322 33 -55.3045 34 -54.1095 35 -54.0615
36 -55.4201 37 -53.8709 38 -54.1320 39 -55.5632 40 -54.1286
41 -54.2973 42 -55.2468 43 -54.2571 44 -54.1148 45 -57.2961
46 -55.3197 47 -55.4028 48 -57.2899 49 -55.2706 50 -55.4752
51 -55.2401 52 -55.1854 53 -56.9273 54 -57.4874 55 -55.3659
56 -54.1956 57 -54.2836 58 -55.6924 59 -54.1685 60 -54.2640
61 -55.9731 62 -54.3782 63 -54.5519 64 -55.3963 65 -54.6583
66 -54.5007 67 -57.2070 68 -55.3799 69 -55.3782 70 -57.2667
71 -55.2185 72 -55.3223 73 -55.3685 74 -55.3007 75 -57.3098
76 -57.1613 77 -55.2951 78 -54.1594 79 -54.2139 80 -55.7404
81 -54.1266 82 -54.1731 83 -56.4366 84 -55.0119 85 -55.0085
86 -56.0233 87 -55.1686 88 -54.6053 89 -57.8516 90 -55.5845
91 -55.5913 92 -57.7030 93 -55.3981 94 -55.4258 95 -55.4074
96 -55.3872 97 -57.3349 98 -57.2774 99 -55.4329 100 -54.5299
101 -54.4157 102 -55.8482 103 -54.3005 104 -54.5061 105 -55.4494
106 -53.7778 107 -53.8379 108 -53.6337 109 -53.9662 110 -54.0349
111 -70.2525 112 -70.5983 113 -70.8930 114 -70.8519 115 -70.6764
116 -70.5510 117 -70.5813 118 -70.6839 119 -71.1674 120 -70.7844
121 -77.2437 122 -75.8195 123 -75.7883 124 -75.9196 125 -75.9802
126 -76.8459 127 -76.0791 128 -76.1733 129 -76.1240 130 -76.1361
131 -77.2868 132 -76.0781 133 -75.9248 134 -75.5103 135 -75.7439
136 -77.1819 137 -75.8387 138 -76.0020 139 -75.9967 140 -75.8689
141 -77.1203 142 -76.6785 143 -76.4264 144 -76.0500 145 -75.9694
146 -37.9309 147 -38.0852 148 -37.6018 149 -37.6163 150 -37.7345
151 -37.7432 152 -37.4619 153 -37.4899 154 -37.7332 155 -37.6336
156 -38.3858 157 -38.1928 158 -37.2665 159 -37.3974 160 -36.9425
161 -37.2636 162 -37.3194 163 -37.4047 164 -37.5619 165 -37.4252
166 -38.2690 167 -38.1022 168 -37.2280 169 -37.7063 170 -37.3963
171 -37.4236 172 -37.6122 173 -37.7100 174 -38.0186 175 -37.8513
176 -38.1597 177 -38.2486 178 -37.2577 179 -37.6626 180 -37.3633
181 -37.1879 182 -37.8486 183 -38.0944 184 -38.1700 185 -37.7291
186 -38.3179 187 -38.3529 188 -37.6916 189 -37.7333 190 -37.5865
191 -37.8009 192 -36.8709 193 -37.0333 194 -37.3287 195 -37.5644
196 -39.8309 197 -36.7966
E-fermi : -0.3768 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9716 2.00000
2 -22.6559 2.00000
3 -22.6378 2.00000
4 -22.6072 2.00000
5 -22.5943 2.00000
6 -22.5566 2.00000
7 -22.5499 2.00000
8 -22.5172 2.00000
9 -22.4441 2.00000
10 -22.4238 2.00000
11 -22.3803 2.00000
12 -22.3751 2.00000
13 -22.3332 2.00000
14 -22.2598 2.00000
15 -22.2024 2.00000
16 -22.0830 2.00000
17 -22.0672 2.00000
18 -21.9577 2.00000
19 -21.9125 2.00000
20 -21.8702 2.00000
21 -21.8617 2.00000
22 -21.8457 2.00000
23 -21.7781 2.00000
24 -21.7164 2.00000
25 -21.4771 2.00000
26 -20.2574 2.00000
27 -19.9323 2.00000
28 -19.8654 2.00000
29 -19.8604 2.00000
30 -19.7503 2.00000
31 -19.7109 2.00000
32 -19.7108 2.00000
33 -19.6781 2.00000
34 -19.6379 2.00000
35 -19.3597 2.00000
36 -18.1459 2.00000
37 -18.0809 2.00000
38 -17.9516 2.00000
39 -17.9154 2.00000
40 -17.7279 2.00000
41 -17.2652 2.00000
42 -17.1132 2.00000
43 -17.0953 2.00000
44 -16.9583 2.00000
45 -16.8814 2.00000
46 -16.8225 2.00000
47 -16.7483 2.00000
48 -16.6682 2.00000
49 -16.5695 2.00000
50 -16.3875 2.00000
51 -16.0022 2.00000
52 -15.9348 2.00000
53 -15.8418 2.00000
54 -15.7325 2.00000
55 -15.6002 2.00000
56 -15.3401 2.00000
57 -15.2594 2.00000
58 -15.2281 2.00000
59 -15.0519 2.00000
60 -14.9825 2.00000
61 -14.9667 2.00000
62 -14.7632 2.00000
63 -14.7322 2.00000
64 -14.7035 2.00000
65 -14.4028 2.00000
66 -14.3204 2.00000
67 -14.2702 2.00000
68 -14.1964 2.00000
69 -14.1764 2.00000
70 -14.1535 2.00000
71 -14.0633 2.00000
72 -14.0073 2.00000
73 -13.9645 2.00000
74 -13.9522 2.00000
75 -13.9056 2.00000
76 -13.8462 2.00000
77 -13.6928 2.00000
78 -13.6279 2.00000
79 -13.4715 2.00000
80 -13.3648 2.00000
81 -13.0213 2.00000
82 -12.9002 2.00000
83 -12.8684 2.00000
84 -12.7633 2.00000
85 -12.6399 2.00000
86 -12.5416 2.00000
87 -12.5302 2.00000
88 -12.4843 2.00000
89 -12.4258 2.00000
90 -12.2654 2.00000
91 -12.1526 2.00000
92 -11.9846 2.00000
93 -11.9450 2.00000
94 -11.7174 2.00000
95 -11.6862 2.00000
96 -11.5997 2.00000
97 -11.4433 2.00000
98 -11.4299 2.00000
99 -11.3008 2.00000
100 -11.1866 2.00000
101 -11.1478 2.00000
102 -11.0513 2.00000
103 -11.0223 2.00000
104 -10.9751 2.00000
105 -10.9512 2.00000
106 -10.8773 2.00000
107 -10.8152 2.00000
108 -10.6680 2.00000
109 -10.6279 2.00000
110 -10.5488 2.00000
111 -10.5281 2.00000
112 -10.5066 2.00000
113 -10.3983 2.00000
114 -10.3550 2.00000
115 -10.3138 2.00000
116 -10.2506 2.00000
117 -10.2465 2.00000
118 -10.1803 2.00000
119 -10.1629 2.00000
120 -10.0789 2.00000
121 -10.0356 2.00000
122 -9.9841 2.00000
123 -9.8983 2.00000
124 -9.7782 2.00000
125 -9.6897 2.00000
126 -9.5504 2.00000
127 -9.4503 2.00000
128 -9.3961 2.00000
129 -9.3068 2.00000
130 -9.1961 2.00000
131 -9.1535 2.00000
132 -9.0962 2.00000
133 -9.0749 2.00000
134 -9.0215 2.00000
135 -8.9284 2.00000
136 -8.8397 2.00000
137 -8.7950 2.00000
138 -8.7803 2.00000
139 -8.7640 2.00000
140 -8.6850 2.00000
141 -8.6736 2.00000
142 -8.4442 2.00000
143 -8.3814 2.00000
144 -8.3280 2.00000
145 -8.2625 2.00000
146 -8.1220 2.00000
147 -8.0841 2.00000
148 -8.0582 2.00000
149 -7.9942 2.00000
150 -7.8832 2.00000
151 -7.8418 2.00000
152 -7.8237 2.00000
153 -7.7736 2.00000
154 -7.7616 2.00000
155 -7.6903 2.00000
156 -7.6477 2.00000
157 -7.6037 2.00000
158 -7.5527 2.00000
159 -7.5094 2.00000
160 -7.4040 2.00000
161 -7.3682 2.00000
162 -7.3210 2.00000
163 -7.2794 2.00000
164 -7.1927 2.00000
165 -7.1732 2.00000
166 -7.1368 2.00000
167 -7.1168 2.00000
168 -7.1001 2.00000
169 -7.0938 2.00000
170 -7.0805 2.00000
171 -7.0303 2.00000
172 -7.0085 2.00000
173 -6.9964 2.00000
174 -6.9798 2.00000
175 -6.9411 2.00000
176 -6.9127 2.00000
177 -6.8883 2.00000
178 -6.8648 2.00000
179 -6.8311 2.00000
180 -6.7990 2.00000
181 -6.7896 2.00000
182 -6.7715 2.00000
183 -6.7239 2.00000
184 -6.7175 2.00000
185 -6.6661 2.00000
186 -6.6641 2.00000
187 -6.6381 2.00000
188 -6.6158 2.00000
189 -6.5664 2.00000
190 -6.5504 2.00000
191 -6.5011 2.00000
192 -6.4551 2.00000
193 -6.4363 2.00000
194 -6.4164 2.00000
195 -6.3746 2.00000
196 -6.3569 2.00000
197 -6.3535 2.00000
198 -6.3325 2.00000
199 -6.3132 2.00000
200 -6.2700 2.00000
201 -6.2481 2.00000
202 -6.2040 2.00000
203 -6.1716 2.00000
204 -6.1582 2.00000
205 -6.1235 2.00000
206 -6.1014 2.00000
207 -6.0836 2.00000
208 -6.0746 2.00000
209 -6.0281 2.00000
210 -6.0027 2.00000
211 -5.9827 2.00000
212 -5.9726 2.00000
213 -5.9271 2.00000
214 -5.9196 2.00000
215 -5.8931 2.00000
216 -5.8833 2.00000
217 -5.8687 2.00000
218 -5.8450 2.00000
219 -5.8267 2.00000
220 -5.8029 2.00000
221 -5.7754 2.00000
222 -5.7474 2.00000
223 -5.7301 2.00000
224 -5.6888 2.00000
225 -5.6676 2.00000
226 -5.6582 2.00000
227 -5.6146 2.00000
228 -5.5924 2.00000
229 -5.5531 2.00000
230 -5.5287 2.00000
231 -5.5075 2.00000
232 -5.4947 2.00000
233 -5.4935 2.00000
234 -5.4390 2.00000
235 -5.4278 2.00000
236 -5.3784 2.00000
237 -5.3551 2.00000
238 -5.3344 2.00000
239 -5.3029 2.00000
240 -5.2840 2.00000
241 -5.2602 2.00000
242 -5.2316 2.00000
243 -5.2179 2.00000
244 -5.1837 2.00000
245 -5.1638 2.00000
246 -5.1534 2.00000
247 -5.0958 2.00000
248 -5.0794 2.00000
249 -5.0684 2.00000
250 -5.0544 2.00000
251 -5.0340 2.00000
252 -4.9868 2.00000
253 -4.9556 2.00000
254 -4.9407 2.00000
255 -4.9132 2.00000
256 -4.8937 2.00000
257 -4.8290 2.00000
258 -4.8180 2.00000
259 -4.7933 2.00000
260 -4.7594 2.00000
261 -4.7440 2.00000
262 -4.7114 2.00000
263 -4.6692 2.00000
264 -4.6164 2.00000
265 -4.6059 2.00000
266 -4.5388 2.00000
267 -4.4662 2.00000
268 -4.3727 2.00000
269 -4.3216 2.00000
270 -4.2914 2.00000
271 -4.2690 2.00000
272 -4.1233 2.00000
273 -4.1179 2.00000
274 -4.0869 2.00000
275 -4.0585 2.00000
276 -3.9692 2.00000
277 -3.9661 2.00000
278 -3.8461 2.00000
279 -3.7902 2.00000
280 -3.6840 2.00000
281 -3.5820 2.00000
282 -3.5404 2.00000
283 -3.4277 2.00000
284 -3.4203 2.00000
285 -3.3977 2.00000
286 -3.3854 2.00000
287 -3.2503 2.00000
288 -3.1124 2.00000
289 -3.0392 2.00000
290 -2.9652 2.00000
291 -2.9134 2.00000
292 -2.8833 2.00000
293 -2.8486 2.00000
294 -2.8461 2.00000
295 -2.8268 2.00000
296 -2.7902 2.00000
297 -2.7599 2.00000
298 -2.7297 2.00000
299 -2.7187 2.00000
300 -2.6580 2.00000
301 -2.6111 2.00000
302 -2.6046 2.00000
303 -2.5769 2.00000
304 -2.5382 2.00000
305 -2.4919 2.00000
306 -2.4707 2.00000
307 -2.4515 2.00000
308 -2.3703 2.00000
309 -2.3550 2.00000
310 -2.3482 2.00000
311 -2.3320 2.00000
312 -2.2986 2.00000
313 -2.2779 2.00000
314 -2.2674 2.00000
315 -2.2110 2.00000
316 -2.1957 2.00000
317 -2.1642 2.00000
318 -2.0539 2.00000
319 -1.9673 2.00000
320 -1.9166 2.00000
321 -1.8739 2.00000
322 -1.8383 2.00000
323 -1.8277 2.00000
324 -1.7944 2.00000
325 -1.7832 2.00000
326 -1.7692 2.00000
327 -1.7524 2.00000
328 -1.7204 2.00000
329 -1.6641 2.00000
330 -1.6231 2.00000
331 -1.6167 2.00000
332 -1.5391 2.00000
333 -1.5283 2.00000
334 -1.4829 2.00000
335 -1.4765 2.00000
336 -1.4453 2.00000
337 -1.4306 2.00000
338 -1.3914 2.00000
339 -1.3712 2.00000
340 -1.2977 2.00000
341 -1.1866 2.00000
342 -0.8745 2.00244
343 -0.7008 2.04431
344 -0.6295 2.07048
345 -0.5344 1.97377
346 -0.5138 1.90900
347 0.5081 -0.00000
348 0.6132 -0.00000
349 0.8109 -0.00000
350 0.8705 -0.00000
351 1.0467 -0.00000
352 1.1730 -0.00000
353 1.6275 -0.00000
354 1.6460 -0.00000
355 1.7959 -0.00000
356 1.8183 -0.00000
357 1.8682 -0.00000
358 1.9365 -0.00000
359 1.9519 -0.00000
360 2.1384 -0.00000
361 2.2023 -0.00000
362 2.7056 -0.00000
363 2.9407 -0.00000
364 3.0391 -0.00000
365 3.0500 -0.00000
366 3.1041 -0.00000
367 3.1926 -0.00000
368 3.2159 -0.00000
369 3.2481 -0.00000
370 3.3299 -0.00000
371 3.3444 -0.00000
372 3.3822 -0.00000
373 3.4089 -0.00000
374 3.5013 -0.00000
375 3.5720 -0.00000
376 3.5748 -0.00000
377 3.6159 -0.00000
378 3.6374 -0.00000
379 3.7154 -0.00000
380 3.8016 -0.00000
381 3.8395 -0.00000
382 4.0168 -0.00000
383 4.0987 -0.00000
384 4.2012 -0.00000
385 4.4270 -0.00000
386 4.5921 -0.00000
387 4.6260 -0.00000
388 4.6574 -0.00000
389 4.6812 -0.00000
390 4.6980 -0.00000
391 4.7514 -0.00000
392 4.7845 -0.00000
393 4.8263 -0.00000
394 4.8492 -0.00000
395 4.8965 -0.00000
396 4.9649 0.00000
397 4.9841 0.00000
398 5.0139 0.00000
399 5.0338 0.00000
400 5.0579 0.00000
401 5.0743 0.00000
402 5.1227 0.00000
403 5.1318 0.00000
404 5.1638 0.00000
405 5.2469 0.00000
406 5.2750 0.00000
407 5.4047 0.00000
408 5.4504 0.00000
409 5.4992 0.00000
410 5.5622 0.00000
411 5.6362 0.00000
412 5.7004 0.00000
413 5.7405 0.00000
414 5.8321 0.00000
415 5.9068 0.00000
416 5.9767 0.00000
417 6.0204 0.00000
418 6.1135 0.00000
419 6.1829 0.00000
420 6.2070 0.00000
421 6.2511 0.00000
422 6.3088 0.00000
423 6.3572 0.00000
424 6.3933 0.00000
425 6.4037 0.00000
426 6.4608 0.00000
427 6.5469 0.00000
428 6.5962 0.00000
429 6.6278 0.00000
430 6.7065 0.00000
431 6.7305 0.00000
432 6.7483 0.00000
433 6.7618 0.00000
434 6.8117 0.00000
435 6.8216 0.00000
436 6.8812 0.00000
437 6.9153 0.00000
438 6.9449 0.00000
439 6.9676 0.00000
440 7.0268 0.00000
441 7.0341 0.00000
442 7.0627 0.00000
443 7.1073 0.00000
444 7.1654 0.00000
445 7.1751 0.00000
446 7.2074 0.00000
447 7.2268 0.00000
448 7.2579 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.455 -0.031 -0.314 -0.106 -0.004 -0.070
-4.359 2.234 0.287 0.052 0.240 0.067 0.003 0.045
-0.455 0.287 1.889 -0.198 0.246 0.204 -0.039 0.035
-0.031 0.052 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.314 0.240 0.246 0.209 1.525 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3805.38977 69.96612 -2986.65844 -200.87267 2294.24233 1131.90853
Hartree 6005.49752 9644.75258 6507.90808 -321.38971 1168.16447 215.43547
E(xc) -2772.64679 -2774.53662 -2772.25293 0.98288 5.90495 4.91048
Local -10835.05674-18442.11652-12213.44520 548.83637 -3389.00716 -1267.20971
n-local -1260.06054 -1258.84703 -1258.08165 -8.10078 0.00349 -5.21305
augment 137.05226 139.36463 140.80549 -0.36618 2.27827 0.23598
Kinetic 11611.09035 11705.43020 11662.54864 -17.57545 -83.68548 -75.71971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2146278 -15.6875583 -18.8769495 1.5144552 -2.0991321 4.3479863
in kB -12.5942116 -10.2823969 -12.3728807 0.9926484 -1.3758743 2.8498840
external PRESSURE = -11.7498298 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.136E+02 -.766E+02 0.528E+02 0.147E+02 0.788E+02 -.353E+01 -.115E+01 -.226E+01 0.733E-03 0.291E-03 -.212E-03
-.559E+02 0.708E+02 -.959E+02 0.564E+02 -.715E+02 0.965E+02 -.522E+00 0.662E+00 -.583E+00 0.121E-02 -.227E-04 -.264E-03
-.518E+02 -.251E+02 -.192E+02 0.524E+02 0.261E+02 0.190E+02 -.605E+00 -.105E+01 0.199E+00 0.636E-03 0.393E-03 -.811E-03
-.290E+02 -.298E+01 -.402E+01 0.326E+02 0.383E+01 0.666E+01 -.355E+01 -.843E+00 -.265E+01 -.902E-04 0.204E-02 -.231E-02
-.541E+02 -.756E+02 -.458E+01 0.543E+02 0.790E+02 0.290E+01 -.161E+00 -.339E+01 0.167E+01 0.788E-03 -.371E-03 -.565E-03
-.596E+02 -.746E+01 0.250E+01 0.591E+02 0.794E+01 -.365E+01 0.522E+00 -.486E+00 0.114E+01 0.908E-03 -.764E-03 -.761E-03
-.398E+02 0.109E+03 -.430E+02 0.394E+02 -.111E+03 0.427E+02 0.450E+00 0.107E+01 0.284E+00 0.163E-02 -.736E-03 -.446E-03
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.126E+03 0.248E+00 0.292E+01 -.119E+01 0.156E-02 -.759E-03 0.979E-04
-.964E+01 0.698E+02 0.274E+02 0.713E+01 -.706E+02 -.309E+02 0.251E+01 0.816E+00 0.349E+01 0.145E-02 -.113E-02 -.621E-03
-.448E+02 0.232E+02 0.223E+02 0.419E+02 -.251E+02 -.252E+02 0.288E+01 0.195E+01 0.287E+01 0.754E-03 -.827E-03 -.616E-03
-.327E+02 0.227E+02 0.837E+01 0.340E+02 -.202E+02 -.280E+01 -.130E+01 -.254E+01 -.553E+01 0.818E-03 -.615E-03 0.136E-02
-.975E+02 -.431E+02 0.117E+03 0.991E+02 0.438E+02 -.118E+03 -.153E+01 -.678E+00 0.126E+01 0.416E-03 -.626E-03 0.275E-03
-.614E+02 -.897E+02 0.924E+02 0.633E+02 0.912E+02 -.930E+02 -.197E+01 -.146E+01 0.593E+00 0.400E-03 -.441E-03 0.400E-03
0.358E+02 -.369E+01 0.101E+03 -.359E+02 0.422E+00 -.108E+03 0.116E+00 0.326E+01 0.674E+01 0.501E-03 -.823E-03 0.109E-02
0.147E+03 0.600E+02 -.530E+01 -.148E+03 -.606E+02 0.635E+01 0.135E+01 0.607E+00 -.106E+01 0.138E-02 -.838E-03 0.183E-03
0.129E+03 0.993E+02 0.456E+01 -.131E+03 -.100E+03 -.455E+01 0.147E+01 0.908E+00 -.258E-01 0.127E-02 -.579E-03 0.964E-03
-.136E+02 -.722E+02 0.717E+02 0.173E+02 0.787E+02 -.700E+02 -.363E+01 -.655E+01 -.172E+01 -.112E-03 -.145E-02 0.775E-04
-.104E+03 0.958E+01 0.630E+02 0.106E+03 -.112E+02 -.633E+02 -.196E+01 0.163E+01 0.276E+00 0.230E-03 -.635E-03 -.190E-03
-.140E+03 -.167E+02 0.230E+02 0.143E+03 0.162E+02 -.234E+02 -.224E+01 0.421E+00 0.323E+00 0.307E-03 0.402E-03 -.318E-03
-.263E+02 -.210E+01 0.363E+02 0.238E+02 -.326E+01 -.395E+02 0.252E+01 0.535E+01 0.317E+01 0.255E-03 0.121E-02 -.973E-04
0.624E+02 -.836E+02 0.125E+02 -.639E+02 0.844E+02 -.117E+02 0.144E+01 -.825E+00 -.721E+00 0.305E-03 0.885E-03 0.212E-03
0.915E+02 -.600E+02 0.642E+02 -.935E+02 0.601E+02 -.643E+02 0.199E+01 -.428E-01 0.555E-01 -.129E-03 -.200E-03 0.986E-04
-.342E+02 -.164E+02 -.256E+02 0.352E+02 0.200E+02 0.280E+02 -.939E+00 -.354E+01 -.232E+01 -.290E-03 0.139E-02 -.120E-02
-.429E+02 0.287E+02 -.465E+02 0.439E+02 -.287E+02 0.474E+02 -.957E+00 -.405E-01 -.915E+00 -.476E-03 -.106E-03 -.310E-03
0.345E+02 -.472E+02 -.107E+02 -.350E+02 0.483E+02 0.110E+02 0.466E+00 -.110E+01 -.331E+00 -.998E-03 0.211E-04 -.143E-05
-.295E+02 -.311E+02 -.224E+02 0.311E+02 0.341E+02 0.253E+02 -.156E+01 -.296E+01 -.296E+01 -.557E-03 0.482E-04 -.303E-03
0.106E+03 -.647E+02 -.259E+01 -.108E+03 0.665E+02 0.130E+01 0.231E+01 -.179E+01 0.128E+01 -.123E-02 -.343E-03 0.369E-03
0.985E+02 -.195E+02 -.289E+02 -.994E+02 0.195E+02 0.281E+02 0.897E+00 0.113E-01 0.761E+00 -.205E-02 -.775E-03 0.448E-03
0.292E+02 0.523E+02 -.661E+02 -.288E+02 -.536E+02 0.659E+02 -.382E+00 0.125E+01 0.125E+00 -.140E-02 -.811E-03 0.519E-03
-.470E+02 0.828E+02 -.777E+02 0.494E+02 -.850E+02 0.794E+02 -.248E+01 0.215E+01 -.169E+01 -.601E-03 -.419E-03 0.198E-03
0.831E+02 0.257E+02 -.413E+02 -.851E+02 -.287E+02 0.388E+02 0.204E+01 0.299E+01 0.249E+01 -.919E-03 -.117E-02 0.125E-02
0.648E+02 0.179E+02 -.503E+02 -.661E+02 -.216E+02 0.485E+02 0.126E+01 0.374E+01 0.174E+01 -.261E-02 0.219E-03 0.779E-03
0.790E+02 -.559E+02 -.594E+02 -.748E+02 0.614E+02 0.603E+02 -.417E+01 -.550E+01 -.887E+00 -.855E-03 0.847E-03 0.922E-03
0.274E+02 0.598E+02 -.143E+03 -.270E+02 -.611E+02 0.145E+03 -.399E+00 0.132E+01 -.251E+01 -.540E-03 -.268E-03 0.118E-02
-.394E+02 0.550E+02 -.126E+03 0.405E+02 -.555E+02 0.127E+03 -.108E+01 0.471E+00 -.148E+01 -.654E-03 -.112E-02 0.105E-02
0.711E+02 0.124E+02 -.370E+01 -.765E+02 -.171E+02 0.344E+01 0.540E+01 0.470E+01 0.262E+00 -.119E-02 -.485E-03 -.796E-04
0.116E+03 -.860E+02 0.768E+02 -.117E+03 0.886E+02 -.789E+02 0.606E+00 -.260E+01 0.216E+01 -.177E-02 0.479E-03 -.426E-03
0.134E+03 -.801E+02 0.653E+02 -.135E+03 0.811E+02 -.673E+02 0.106E+01 -.970E+00 0.206E+01 -.149E-02 0.108E-02 0.135E-03
-.419E+02 -.747E+01 -.548E+02 0.436E+02 0.969E+01 0.612E+02 -.168E+01 -.222E+01 -.640E+01 0.103E-03 0.122E-02 0.468E-03
-.162E+03 0.349E+01 0.285E+01 0.164E+03 -.413E+01 -.399E+01 -.203E+01 0.632E+00 0.116E+01 0.163E-02 0.127E-02 -.135E-03
-.189E+03 -.175E+02 -.239E+02 0.191E+03 0.171E+02 0.240E+02 -.218E+01 0.382E+00 -.121E+00 0.157E-02 0.115E-02 -.364E-03
-.768E+02 -.291E+02 0.200E+02 0.761E+02 0.280E+02 -.265E+02 0.690E+00 0.102E+01 0.650E+01 -.354E-03 0.956E-03 -.274E-04
0.800E+02 -.502E+02 -.392E+02 -.814E+02 0.507E+02 0.398E+02 0.141E+01 -.500E+00 -.645E+00 -.164E-02 0.995E-03 0.403E-03
0.129E+03 -.920E+01 -.144E+02 -.131E+03 0.945E+01 0.141E+02 0.213E+01 -.250E+00 0.317E+00 -.155E-02 0.111E-02 0.108E-02
-.292E+02 -.894E+01 -.348E+02 0.289E+02 0.110E+02 0.387E+02 0.266E+00 -.201E+01 -.387E+01 -.375E-03 -.213E-03 0.826E-03
0.491E+02 0.287E+02 0.877E+01 -.500E+02 -.290E+02 -.779E+01 0.852E+00 0.289E+00 -.986E+00 0.937E-04 -.853E-04 0.180E-03
-.509E+02 -.620E+02 0.587E+02 0.515E+02 0.630E+02 -.582E+02 -.604E+00 -.991E+00 -.467E+00 0.303E-03 0.528E-03 -.105E-03
-.395E+02 -.487E+02 0.126E+02 0.388E+02 0.494E+02 -.855E+01 0.764E+00 -.715E+00 -.409E+01 0.768E-03 0.151E-02 0.325E-03
-.102E+03 -.789E+02 0.990E+02 0.104E+03 0.807E+02 -.991E+02 -.245E+01 -.185E+01 0.132E+00 0.226E-03 0.465E-03 -.555E-03
-.199E+02 -.180E+02 0.915E+02 0.207E+02 0.179E+02 -.922E+02 -.796E+00 0.585E-01 0.622E+00 0.593E-04 0.865E-03 -.814E-04
0.113E+03 0.447E+02 0.795E+02 -.114E+03 -.453E+02 -.798E+02 0.880E+00 0.690E+00 0.317E+00 -.387E-03 0.821E-04 -.482E-03
0.138E+03 0.829E+02 0.266E+02 -.141E+03 -.851E+02 -.263E+02 0.258E+01 0.226E+01 -.270E+00 -.289E-03 -.362E-03 -.749E-04
0.738E+02 0.297E+02 0.623E+02 -.726E+02 -.309E+02 -.659E+02 -.121E+01 0.116E+01 0.360E+01 -.647E-03 0.754E-04 -.354E-03
-.184E+02 -.442E+02 0.120E+02 0.174E+02 0.476E+02 -.165E+02 0.993E+00 -.339E+01 0.451E+01 0.567E-03 0.131E-02 0.543E-03
0.375E+02 -.156E+02 -.691E+02 -.392E+02 0.173E+02 0.748E+02 0.171E+01 -.177E+01 -.571E+01 0.551E-03 0.144E-02 0.209E-03
0.160E+03 0.220E+02 0.439E+01 -.163E+03 -.228E+02 -.591E+01 0.244E+01 0.748E+00 0.153E+01 -.545E-03 0.669E-03 0.314E-03
0.156E+03 0.156E+02 -.282E+02 -.158E+03 -.162E+02 0.279E+02 0.152E+01 0.619E+00 0.245E+00 -.406E-03 0.389E-03 0.118E-02
-.152E+02 -.382E+02 -.259E+02 0.170E+02 0.364E+02 0.186E+02 -.175E+01 0.181E+01 0.727E+01 -.106E-04 0.777E-03 0.283E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.170E+01 -.712E+00 -.884E+00 -.925E-04 0.803E-03 0.452E-03
-.144E+03 -.389E+02 -.994E+02 0.147E+03 0.386E+02 0.997E+02 -.227E+01 0.268E+00 -.357E+00 0.413E-03 0.149E-02 0.572E-03
0.247E+01 -.263E+02 -.153E+02 -.847E+01 0.297E+02 0.178E+02 0.600E+01 -.347E+01 -.245E+01 0.162E-02 -.132E-02 -.221E-03
0.373E+02 -.377E+02 0.104E+03 -.377E+02 0.382E+02 -.107E+03 0.473E+00 -.540E+00 0.262E+01 0.636E-03 -.738E-03 0.253E-03
0.970E+02 -.629E+02 0.127E+03 -.979E+02 0.638E+02 -.129E+03 0.887E+00 -.926E+00 0.110E+01 -.140E-03 -.257E-03 0.155E-03
0.307E+02 0.403E+02 0.479E+02 -.271E+02 -.441E+02 -.509E+02 -.363E+01 0.389E+01 0.305E+01 0.587E-03 -.734E-03 0.357E-03
-.172E+02 0.499E+02 -.114E+03 0.172E+02 -.497E+02 0.115E+03 0.374E-01 -.204E+00 -.930E+00 0.558E-04 -.732E-03 -.117E-03
-.761E+02 0.532E+02 -.943E+02 0.771E+02 -.540E+02 0.955E+02 -.992E+00 0.785E+00 -.114E+01 -.320E-03 -.491E-03 -.522E-03
0.552E+02 -.164E+01 0.405E+02 -.568E+02 0.435E+01 -.377E+02 0.166E+01 -.269E+01 -.281E+01 0.796E-03 0.408E-03 0.103E-02
0.826E+02 0.509E+02 0.435E+02 -.837E+02 -.515E+02 -.431E+02 0.111E+01 0.570E+00 -.402E+00 0.306E-03 0.462E-03 0.125E-02
-.301E+02 -.227E+02 0.199E+02 0.302E+02 0.236E+02 -.193E+02 -.154E+00 -.953E+00 -.677E+00 0.316E-04 0.390E-03 0.973E-03
0.390E+02 -.969E+01 0.209E+02 -.414E+02 0.114E+02 -.179E+02 0.244E+01 -.176E+01 -.308E+01 0.553E-03 0.572E-03 0.218E-03
-.117E+03 -.443E+02 -.414E+01 0.119E+03 0.464E+02 0.406E+01 -.267E+01 -.211E+01 0.781E-01 -.427E-03 -.371E-03 0.168E-03
-.792E+02 0.188E+02 -.184E+02 0.803E+02 -.185E+02 0.180E+02 -.108E+01 -.260E+00 0.357E+00 0.329E-03 -.202E-03 0.379E-04
0.582E+02 0.920E+02 0.602E+00 -.587E+02 -.927E+02 -.135E+01 0.569E+00 0.753E+00 0.736E+00 0.665E-03 -.349E-03 0.427E-04
0.139E+03 0.960E+02 0.387E+02 -.142E+03 -.978E+02 -.389E+02 0.240E+01 0.176E+01 0.195E+00 0.438E-03 0.108E-03 0.668E-03
-.677E+01 0.752E+02 0.284E+01 0.921E+01 -.774E+02 -.553E+01 -.245E+01 0.225E+01 0.269E+01 0.196E-02 -.349E-03 -.488E-03
-.524E+02 0.449E+02 -.426E+02 0.536E+02 -.478E+02 0.396E+02 -.119E+01 0.289E+01 0.293E+01 0.123E-02 0.821E-04 0.262E-03
-.181E+02 0.108E+01 -.745E+02 0.151E+02 0.425E+01 0.766E+02 0.299E+01 -.533E+01 -.211E+01 0.989E-03 0.186E-03 0.374E-03
0.775E+02 0.652E+02 0.537E+02 -.793E+02 -.668E+02 -.552E+02 0.178E+01 0.163E+01 0.149E+01 0.467E-03 -.462E-03 0.178E-03
0.720E+02 0.623E+02 0.145E+02 -.741E+02 -.631E+02 -.149E+02 0.208E+01 0.819E+00 0.334E+00 0.406E-03 0.137E-03 0.117E-03
-.746E+02 0.335E+02 -.645E+02 0.779E+02 -.401E+02 0.631E+02 -.327E+01 0.658E+01 0.137E+01 0.107E-02 0.954E-03 0.366E-03
-.144E+03 -.655E+02 -.145E+03 0.146E+03 0.666E+02 0.145E+03 -.171E+01 -.117E+01 -.877E+00 0.830E-03 0.156E-03 0.140E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.256E+01 -.987E-01 -.148E+01 0.444E-03 0.290E-03 0.161E-03
-.468E+02 -.547E+02 0.326E+02 0.438E+02 0.545E+02 -.365E+02 0.300E+01 0.144E+00 0.389E+01 -.465E-03 0.962E-03 0.778E-03
0.334E+00 -.715E+02 -.469E+02 0.318E+00 0.727E+02 0.489E+02 -.656E+00 -.122E+01 -.202E+01 0.107E-03 0.362E-03 0.387E-03
0.118E+03 0.636E+00 0.122E+02 -.120E+03 -.170E+01 -.114E+02 0.203E+01 0.107E+01 -.782E+00 0.272E-03 0.530E-04 0.731E-03
-.213E+02 0.827E+01 0.831E+02 0.250E+02 -.117E+02 -.795E+02 -.368E+01 0.349E+01 -.363E+01 0.148E-03 0.658E-03 0.999E-03
-.834E+02 -.708E+02 0.156E+03 0.850E+02 0.714E+02 -.158E+03 -.159E+01 -.605E+00 0.141E+01 0.303E-03 0.135E-02 0.378E-03
-.134E+03 -.561E+02 0.686E+02 0.137E+03 0.560E+02 -.688E+02 -.320E+01 0.167E+00 0.140E+00 -.824E-04 0.140E-02 0.554E-03
0.408E+02 -.239E+02 0.555E+02 -.414E+02 0.283E+02 -.580E+02 0.558E+00 -.441E+01 0.250E+01 -.138E-03 -.674E-04 0.277E-03
0.934E+01 -.264E+02 -.193E+02 -.100E+02 0.279E+02 0.193E+02 0.694E+00 -.152E+01 0.584E-01 -.144E-03 0.130E-03 0.495E-04
-.758E+02 0.744E+01 0.111E+03 0.759E+02 -.656E+01 -.112E+03 -.796E-01 -.871E+00 0.140E+01 -.140E-03 0.746E-03 0.169E-03
-.153E+02 -.258E+02 0.962E+02 0.130E+02 0.298E+02 -.978E+02 0.229E+01 -.401E+01 0.156E+01 0.430E-03 0.884E-03 0.401E-03
-.131E+03 0.539E+02 0.166E+03 0.132E+03 -.545E+02 -.169E+03 -.875E+00 0.597E+00 0.297E+01 -.264E-03 0.453E-03 -.397E-04
-.105E+03 0.534E+02 0.797E+02 0.106E+03 -.542E+02 -.804E+02 -.515E+00 0.730E+00 0.708E+00 -.491E-03 0.355E-03 -.258E-03
-.452E+02 -.300E+01 -.803E+02 0.455E+02 0.270E+01 0.811E+02 -.212E+00 0.299E+00 -.845E+00 -.946E-04 -.213E-03 -.611E-03
0.232E+02 -.374E+02 -.136E+03 -.248E+02 0.383E+02 0.138E+03 0.160E+01 -.879E+00 -.268E+01 -.614E-04 -.305E-03 -.323E-03
-.179E+02 0.209E+02 -.455E+02 0.201E+02 -.245E+02 0.466E+02 -.226E+01 0.359E+01 -.112E+01 0.192E-03 -.657E-03 -.152E-02
-.280E+02 0.707E+02 0.372E+02 0.306E+02 -.737E+02 -.349E+02 -.254E+01 0.304E+01 -.234E+01 -.832E-03 0.226E-03 -.100E-02
0.406E+02 -.331E+02 0.623E+02 -.437E+02 0.380E+02 -.646E+02 0.316E+01 -.490E+01 0.234E+01 -.249E-03 -.443E-03 -.101E-02
0.656E+02 0.832E+02 0.157E+03 -.662E+02 -.848E+02 -.158E+03 0.612E+00 0.164E+01 0.113E+01 0.131E-03 0.833E-03 0.261E-03
0.834E+02 0.477E+02 0.161E+03 -.844E+02 -.486E+02 -.163E+03 0.989E+00 0.841E+00 0.174E+01 -.205E-03 0.135E-02 0.257E-03
0.185E+02 0.140E+02 0.299E+02 -.142E+02 -.195E+02 -.285E+02 -.430E+01 0.551E+01 -.134E+01 -.148E-02 0.118E-02 -.887E-03
-.896E+01 -.110E+03 -.660E+02 0.927E+01 0.112E+03 0.673E+02 -.311E+00 -.191E+01 -.126E+01 -.145E-02 0.676E-03 -.140E-02
-.449E+02 -.958E+02 -.713E+02 0.458E+02 0.965E+02 0.727E+02 -.907E+00 -.690E+00 -.135E+01 -.687E-03 -.243E-03 -.106E-02
0.634E+02 -.418E+01 0.321E+02 -.675E+02 0.608E+01 -.386E+02 0.407E+01 -.190E+01 0.648E+01 0.269E-03 -.102E-02 0.386E-03
0.112E+03 -.487E+02 -.873E+02 -.114E+03 0.497E+02 0.892E+02 0.187E+01 -.992E+00 -.190E+01 0.135E-02 -.164E-02 0.910E-05
0.108E+03 -.741E+02 -.426E+02 -.109E+03 0.748E+02 0.422E+02 0.960E+00 -.684E+00 0.336E+00 0.105E-02 -.782E-03 -.401E-04
0.452E+02 -.429E+02 0.294E+02 -.465E+02 0.438E+02 -.313E+02 0.130E+01 -.846E+00 0.181E+01 0.787E-03 0.397E-04 0.428E-03
-.270E+02 0.452E+02 0.580E+02 0.266E+02 -.450E+02 -.591E+02 0.315E+00 -.212E+00 0.110E+01 -.183E-03 0.473E-03 0.155E-02
-.610E+02 0.712E+02 0.534E+02 0.620E+02 -.716E+02 -.546E+02 -.106E+01 0.457E+00 0.123E+01 -.734E-03 0.223E-03 0.162E-02
0.108E+03 0.552E+01 0.643E+02 -.113E+03 -.534E+01 -.658E+02 0.498E+01 -.183E+00 0.150E+01 0.288E-03 0.148E-02 -.138E-02
-.130E+03 0.353E+02 -.849E+01 0.138E+03 -.365E+02 0.746E+01 -.826E+01 0.116E+01 0.103E+01 0.151E-02 -.126E-02 0.492E-03
-.410E+02 0.389E+02 0.496E+02 0.428E+02 -.406E+02 -.526E+02 -.177E+01 0.164E+01 0.301E+01 0.132E-04 0.110E-02 -.587E-03
0.826E+02 -.724E+02 -.121E+03 -.837E+02 0.749E+02 0.125E+03 0.108E+01 -.249E+01 -.471E+01 -.200E-02 0.161E-03 0.147E-02
-.968E+02 -.141E+02 0.731E+02 0.100E+03 0.131E+02 -.754E+02 -.356E+01 0.106E+01 0.233E+01 -.798E-04 0.897E-03 0.127E-02
0.696E+02 0.254E+01 -.751E+02 -.679E+02 -.404E+01 0.771E+02 -.168E+01 0.151E+01 -.204E+01 0.662E-03 0.179E-02 -.257E-03
0.307E+02 0.623E+02 0.117E+03 -.324E+02 -.640E+02 -.120E+03 0.171E+01 0.172E+01 0.351E+01 0.894E-03 -.119E-03 0.520E-03
-.527E+00 0.221E+02 -.135E+03 0.963E+00 -.226E+02 0.141E+03 -.439E+00 0.523E+00 -.542E+01 0.177E-02 -.659E-03 -.217E-03
0.114E+02 0.896E+02 0.833E+02 -.145E+02 -.966E+02 -.857E+02 0.306E+01 0.693E+01 0.236E+01 0.660E-04 0.838E-03 0.148E-02
0.657E+02 -.277E+02 0.685E+02 -.668E+02 0.283E+02 -.702E+02 0.107E+01 -.591E+00 0.175E+01 -.285E-03 -.581E-04 -.158E-02
0.133E+03 0.880E+01 0.203E+02 -.158E+03 -.238E+02 0.973E+01 0.246E+02 0.150E+02 -.300E+02 0.129E-02 -.984E-03 0.804E-03
0.624E+02 0.173E+03 -.167E+03 -.819E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.350E-03 -.231E-02 0.102E-02
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 0.471E-03 -.614E-03 -.859E-03
-.263E+02 0.284E+03 -.140E+03 0.353E+02 -.327E+03 0.175E+03 -.894E+01 0.432E+02 -.347E+02 0.344E-02 -.857E-03 -.204E-02
-.170E+03 -.276E+03 0.227E+02 0.184E+03 0.329E+03 -.302E+02 -.140E+02 -.534E+02 0.755E+01 0.157E-02 0.592E-03 -.520E-03
-.642E+02 -.230E+02 0.104E+03 0.843E+02 0.353E+02 -.142E+03 -.201E+02 -.123E+02 0.374E+02 0.316E-03 0.928E-03 -.103E-02
-.102E+03 0.248E+03 -.120E+03 0.130E+03 -.295E+03 0.136E+03 -.274E+02 0.474E+02 -.163E+02 0.189E-02 0.171E-02 -.264E-02
0.157E+03 -.630E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 0.405E-03 -.331E-03 0.111E-02
-.117E+03 0.815E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 -.113E-02 -.133E-02 0.276E-02
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.909E+02 0.328E+02 -.441E+02 0.922E+01 -.349E-02 0.112E-03 0.265E-02
-.156E+03 -.261E+02 -.142E+03 0.187E+03 0.183E+02 0.170E+03 -.312E+02 0.773E+01 -.278E+02 -.152E-04 -.633E-03 0.338E-03
-.239E+02 0.216E+03 0.999E+01 -.274E+01 -.262E+03 -.198E+02 0.266E+02 0.462E+02 0.979E+01 -.700E-03 -.812E-03 0.801E-03
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 0.320E-03 0.209E-02 -.509E-03
0.345E+03 0.131E+03 0.809E+01 -.396E+03 -.151E+03 0.155E+01 0.502E+02 0.198E+02 -.963E+01 -.955E-03 -.113E-02 -.237E-03
-.251E+03 -.101E+03 -.262E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.405E+01 -.408E+02 -.165E-03 0.274E-02 -.199E-03
-.213E+03 -.562E+02 -.194E+03 0.234E+03 0.823E+02 0.219E+03 -.211E+02 -.261E+02 -.250E+02 0.773E-03 0.112E-02 0.216E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 0.254E-03 -.220E-02 0.684E-03
-.112E+03 -.666E+02 0.196E+03 0.156E+03 0.919E+02 -.215E+03 -.440E+02 -.253E+02 0.199E+02 -.967E-04 0.750E-03 -.774E-03
0.218E+03 0.159E+03 0.154E+02 -.269E+03 -.178E+03 -.606E+01 0.506E+02 0.187E+02 -.930E+01 0.161E-02 -.302E-03 -.437E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.382E+02 -.156E+02 -.248E-05 -.216E-02 0.120E-02
0.113E+03 -.982E+02 -.964E+02 -.121E+03 0.126E+03 0.130E+03 0.829E+01 -.278E+02 -.331E+02 -.825E-03 -.587E-03 -.146E-02
0.218E+03 0.525E+02 -.136E+03 -.243E+03 -.629E+02 0.181E+03 0.253E+02 0.104E+02 -.456E+02 -.254E-03 -.692E-03 -.145E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 0.316E-02 0.956E-03 -.734E-03
0.879E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.412E+02 -.774E-03 -.347E-03 -.398E-03
-.104E+02 0.829E+02 0.275E+03 0.173E+02 -.824E+02 -.331E+03 -.688E+01 -.462E+00 0.559E+02 -.241E-02 -.657E-03 0.140E-02
-.104E+02 -.422E+02 0.218E+01 0.106E+02 0.477E+02 -.444E+01 -.211E+00 -.554E+01 0.226E+01 0.181E-03 -.209E-03 -.773E-04
-.428E+01 0.563E+02 -.474E+02 0.377E+01 -.616E+02 0.499E+02 0.518E+00 0.534E+01 -.244E+01 0.267E-03 -.239E-03 0.157E-03
-.424E+02 -.140E+02 0.546E+02 0.458E+02 0.154E+02 -.591E+02 -.339E+01 -.144E+01 0.457E+01 0.144E-03 0.122E-04 -.103E-04
-.243E+02 -.424E+02 0.187E+02 0.282E+02 0.468E+02 -.182E+02 -.386E+01 -.440E+01 -.435E+00 0.246E-03 0.185E-03 -.782E-04
0.607E+02 0.204E+02 -.200E+02 -.644E+02 -.215E+02 0.244E+02 0.361E+01 0.112E+01 -.437E+01 0.323E-03 0.537E-04 0.326E-04
0.564E+02 0.469E+02 -.273E+01 -.603E+02 -.511E+02 0.219E+01 0.392E+01 0.427E+01 0.545E+00 0.261E-03 0.822E-04 0.284E-03
-.348E+02 0.258E+02 0.195E+02 0.384E+02 -.301E+02 -.213E+02 -.362E+01 0.431E+01 0.181E+01 -.470E-04 -.822E-05 -.203E-04
-.640E+02 -.490E+01 -.141E+01 0.699E+02 0.509E+01 0.198E+01 -.584E+01 -.193E+00 -.577E+00 0.965E-04 0.163E-03 0.717E-05
0.288E+02 -.351E+02 -.115E+02 -.322E+02 0.393E+02 0.138E+02 0.335E+01 -.420E+01 -.229E+01 0.148E-03 0.192E-03 0.107E-03
0.441E+02 0.109E+01 0.174E+02 -.499E+02 -.191E+01 -.174E+02 0.579E+01 0.826E+00 0.221E-01 0.325E-04 0.179E-04 -.377E-04
0.398E+02 -.227E+02 0.232E+01 -.439E+02 0.261E+02 -.486E+01 0.415E+01 -.335E+01 0.254E+01 -.434E-04 -.114E-03 0.206E-04
-.236E+02 0.309E+02 -.250E+02 0.278E+02 -.342E+02 0.275E+02 -.426E+01 0.329E+01 -.252E+01 -.116E-03 -.682E-04 0.101E-03
-.227E+01 0.380E+02 -.615E+02 0.239E+01 -.425E+02 0.655E+02 -.112E+00 0.451E+01 -.395E+01 -.169E-03 -.900E-04 0.249E-03
-.430E+02 0.233E+02 -.558E+02 0.471E+02 -.236E+02 0.600E+02 -.406E+01 0.249E+00 -.417E+01 -.906E-04 -.296E-03 0.303E-03
0.323E+02 -.249E+02 0.331E+02 -.325E+02 0.295E+02 -.368E+02 0.269E+00 -.469E+01 0.370E+01 -.206E-03 0.212E-03 -.177E-03
0.403E+02 -.270E+02 0.349E+02 -.446E+02 0.276E+02 -.389E+02 0.435E+01 -.574E+00 0.395E+01 -.176E-03 0.198E-03 -.479E-04
-.561E+02 0.215E+01 0.158E+02 0.605E+02 -.354E+01 -.195E+02 -.434E+01 0.138E+01 0.370E+01 0.372E-03 0.168E-03 -.410E-04
-.710E+02 -.912E+01 -.117E+02 0.766E+02 0.932E+01 0.133E+02 -.560E+01 -.208E+00 -.166E+01 0.421E-03 0.238E-03 0.348E-04
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.302E+02 0.268E+02 0.431E+01 -.158E+01 -.356E+01 -.290E-03 0.177E-03 0.264E-04
0.752E+02 -.191E+01 0.976E+01 -.808E+02 0.153E+01 -.114E+02 0.560E+01 0.374E+00 0.167E+01 -.441E-03 0.177E-03 0.235E-03
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.304E+02 -.470E+01 -.361E+01 0.264E+00 0.803E-04 -.285E-05 -.748E-04
0.484E+02 0.329E+02 -.624E+01 -.531E+02 -.365E+02 0.648E+01 0.468E+01 0.363E+01 -.246E+00 -.514E-04 0.119E-04 0.250E-05
0.654E+02 0.181E+02 0.124E+02 -.695E+02 -.203E+02 -.161E+02 0.417E+01 0.218E+01 0.374E+01 -.214E-03 0.449E-04 -.276E-05
0.653E+02 0.122E+02 -.873E+01 -.708E+02 -.124E+02 0.103E+02 0.557E+01 0.222E+00 -.155E+01 -.254E-03 -.125E-05 0.181E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.403E+01 -.168E+01 -.383E+01 -.254E-03 0.479E-04 -.523E-04
-.711E+02 -.815E+01 -.314E+02 0.768E+02 0.790E+01 0.301E+02 -.576E+01 0.256E+00 0.133E+01 -.245E-04 0.203E-03 0.823E-04
0.120E+02 -.687E+01 0.421E+02 -.113E+02 0.715E+01 -.480E+02 -.716E+00 -.278E+00 0.589E+01 -.101E-03 -.568E-04 -.478E-05
0.484E+02 -.341E+02 0.471E+02 -.523E+02 0.369E+02 -.504E+02 0.385E+01 -.283E+01 0.329E+01 -.250E-03 0.741E-04 -.815E-04
-.189E+01 0.146E+02 -.593E+02 0.145E+01 -.144E+02 0.649E+02 0.441E+00 -.226E+00 -.569E+01 -.594E-04 -.695E-04 -.165E-03
-.375E+02 0.287E+02 -.381E+02 0.415E+02 -.314E+02 0.412E+02 -.399E+01 0.267E+01 -.318E+01 -.197E-03 0.326E-04 -.342E-03
-.403E+02 -.251E+02 -.962E+01 0.450E+02 0.287E+02 0.972E+01 -.473E+01 -.360E+01 -.103E+00 -.263E-03 -.183E-03 -.156E-04
0.556E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.336E+01 0.105E+00 0.444E-04 -.448E-05 0.692E-04
0.415E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 -.140E-03 -.206E-03 -.683E-04
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.278E-01 0.820E+00 -.771E-04 -.715E-04 -.125E-03
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.372E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 0.836E-04 -.746E-04 0.391E-05
-.680E+02 -.666E+01 -.524E+02 0.738E+02 0.598E+01 0.540E+02 -.576E+01 0.693E+00 -.153E+01 0.978E-05 -.133E-03 -.848E-04
0.595E+01 -.262E+02 -.578E+02 -.763E+01 0.278E+02 0.629E+02 0.168E+01 -.165E+01 -.518E+01 0.253E-03 -.130E-03 -.154E-03
0.732E+02 0.113E+02 -.349E+00 -.789E+02 -.121E+02 0.150E+01 0.573E+01 0.806E+00 -.116E+01 0.227E-03 0.498E-05 0.389E-04
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 0.371E-04 0.128E-03 0.600E-04
-.409E+02 -.188E+02 0.140E+02 0.467E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.991E+00 0.231E-03 0.215E-03 -.113E-05
-.404E+02 0.217E+02 0.636E+02 0.427E+02 -.230E+02 -.688E+02 -.231E+01 0.136E+01 0.526E+01 -.585E-04 0.552E-05 -.226E-04
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.241E+01 -.138E+01 -.522E+01 0.966E-05 -.107E-03 -.752E-04
0.229E+02 0.499E+02 0.552E+02 -.229E+02 -.549E+02 -.582E+02 0.653E-01 0.503E+01 0.301E+01 0.112E-04 0.275E-03 0.176E-03
0.382E+02 0.217E+02 0.614E+02 -.418E+02 -.223E+02 -.660E+02 0.355E+01 0.625E+00 0.462E+01 0.190E-04 0.450E-03 0.193E-03
-.156E+00 -.461E+02 -.373E+02 0.587E-01 0.512E+02 0.402E+02 0.992E-01 -.506E+01 -.296E+01 -.169E-03 0.141E-03 -.226E-03
-.277E+02 -.339E+02 -.468E+02 0.310E+02 0.343E+02 0.515E+02 -.335E+01 -.483E+00 -.477E+01 -.554E-04 0.137E-03 0.164E-05
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.138E+01 -.534E+01 0.231E-03 -.226E-03 -.231E-03
0.438E+02 -.296E+02 -.179E+02 -.487E+02 0.327E+02 0.184E+02 0.482E+01 -.311E+01 -.428E+00 0.615E-04 -.696E-06 -.831E-05
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.278E+02 -.298E+02 -.220E+01 0.153E+01 0.508E+01 -.221E-03 0.115E-03 0.317E-03
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.291E+01 0.481E+00 -.456E-03 0.206E-03 0.280E-03
0.558E+02 0.252E+01 0.320E+02 -.613E+02 -.438E+01 -.363E+02 0.555E+01 0.186E+01 0.433E+01 0.290E-04 0.886E-05 -.279E-03
0.934E+01 -.178E+02 0.173E+02 -.123E+02 0.196E+02 -.221E+02 0.293E+01 -.180E+01 0.486E+01 0.179E-03 0.929E-05 0.232E-03
-----------------------------------------------------------------------------------------------
0.863E+01 0.487E+01 0.607E+02 0.258E-12 0.252E-12 0.465E-12 -.866E+01 -.494E+01 -.607E+02 0.142E-01 0.151E-01 0.174E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60951 6.01577 11.89042 0.016680 0.001806 0.013941
0.30164 6.71751 12.49290 -0.005919 -0.003864 0.001164
0.38643 7.99213 11.91528 0.002013 0.012396 -0.003752
12.77864 8.10462 10.88297 -0.001968 0.014615 -0.014308
1.30744 8.93833 12.35113 -0.007730 0.007259 -0.009819
2.12008 8.52497 13.39980 -0.010171 -0.006501 -0.009398
2.04654 7.20892 0.49127 -0.006270 -0.022677 0.007207
1.14174 6.25320 0.04381 0.001231 -0.010186 0.007145
2.89419 7.18243 1.71055 0.000534 -0.012768 0.018724
3.01300 9.32375 0.76932 -0.003874 -0.006115 -0.001463
3.65362 9.08216 3.13747 0.009293 0.011313 0.037472
4.59203 10.10318 3.27514 -0.002432 -0.004912 -0.008078
4.68113 10.82045 4.46970 -0.011778 -0.014678 -0.009841
3.82415 10.49573 5.51937 0.001058 -0.006081 -0.011988
2.89189 9.45741 5.39119 0.006528 0.005952 -0.012079
2.80693 8.75066 4.20516 0.005152 0.008948 -0.007973
4.47036 12.30016 7.04084 -0.001107 -0.000915 0.001563
5.85821 12.40237 7.07821 0.015041 0.000976 -0.001311
6.43823 0.05668 7.62886 0.004758 0.004603 -0.001444
5.62736 1.06218 8.15707 -0.003230 -0.003217 0.007044
4.23492 0.96694 8.07770 0.010730 0.002728 0.003421
3.66298 13.31910 7.53332 -0.011275 0.009913 0.003409
7.18019 2.08507 9.85749 -0.001506 -0.004110 0.006009
7.30126 3.45602 10.42510 0.008160 0.000379 0.010400
6.34247 4.26973 9.81414 -0.006005 0.016533 0.002484
5.65467 3.47141 8.77691 0.008140 0.010851 0.003517
6.13823 5.60086 10.16617 -0.006978 -0.000183 -0.009504
7.01227 6.08411 11.13189 -0.005964 -0.002059 -0.010973
7.99115 5.27790 11.71773 0.012770 -0.005290 0.007117
8.16057 3.93309 11.40886 0.001894 -0.005565 0.006035
8.84462 6.13168 12.57136 0.004875 0.004775 -0.000052
7.20490 7.47663 11.61716 0.009407 0.010584 0.000560
9.26434 8.59038 12.56849 0.006219 -0.000205 0.000008
10.26292 8.49743 0.07671 -0.005478 -0.006045 0.003618
11.25281 9.47044 0.11327 -0.009641 -0.001329 -0.002174
11.22578 10.56046 12.67713 0.016550 0.005843 0.005412
10.19571 10.66460 11.74256 -0.010170 -0.006400 -0.005632
9.21649 9.67795 11.68132 0.005946 -0.005165 -0.003748
12.58135 11.96905 0.46151 0.001317 0.002161 -0.002438
0.45000 12.10279 0.83737 0.005278 -0.005004 0.010593
0.76908 12.50421 2.14080 0.004041 -0.002213 0.002379
13.20957 12.80650 3.03267 -0.005152 0.004268 -0.003125
11.87576 12.78131 2.60147 0.005044 0.000781 0.004582
11.55679 12.34894 1.33035 0.001014 -0.000920 0.011672
12.55405 12.33609 5.32847 0.012780 0.015314 0.004905
12.60731 13.05596 6.60605 0.015699 -0.000740 -0.005136
0.19225 0.50320 6.50564 0.016316 0.001262 -0.001267
0.67725 0.54832 5.08079 0.000016 0.004530 0.005715
0.61563 1.19239 7.63997 0.003077 -0.006486 -0.006582
13.32001 0.98863 8.79154 -0.007946 -0.009045 0.004660
12.15435 0.22796 8.76695 -0.013501 -0.003217 0.001715
11.78594 12.91659 7.71255 -0.004403 0.000935 0.004196
11.45720 0.33675 10.06007 -0.003646 -0.003206 0.007597
0.05183 1.51080 10.20832 -0.007910 0.025713 0.010952
11.92081 1.49915 12.22134 -0.000440 -0.009090 -0.001551
10.57050 1.51392 12.61874 -0.005336 0.002087 0.007123
10.20450 1.93113 0.41592 -0.004309 0.001506 -0.009717
11.17458 2.39943 1.30334 -0.001398 0.003232 0.000085
12.52040 2.36139 0.93078 0.008686 -0.004990 -0.012987
12.89420 1.91999 13.14717 -0.003502 -0.003542 -0.001439
9.78002 3.39787 3.06612 0.003615 -0.002983 -0.009949
8.82687 4.04092 2.26874 -0.003319 -0.001962 0.002637
7.76435 4.72506 2.86637 -0.006027 -0.000876 0.002508
7.64096 4.76854 4.25362 0.005437 0.005094 -0.005169
8.58917 4.10784 5.04806 0.004465 -0.003975 -0.006740
9.64741 3.42279 4.46295 -0.010717 0.005612 0.003940
5.40561 5.39523 5.42064 0.009959 0.017914 -0.000896
5.13139 6.53568 6.36973 0.000199 0.007220 -0.000076
6.24235 7.38772 6.36245 -0.005392 0.000614 -0.000432
7.18575 6.89888 5.33549 0.015420 -0.014790 -0.014548
6.39074 8.46776 7.22937 -0.009400 -0.000308 0.000761
5.32100 8.67774 8.08720 -0.007556 0.001052 0.006259
4.16557 7.89473 8.04620 0.002301 -0.010375 -0.007865
4.03829 6.79161 7.19846 -0.006344 -0.002082 0.000781
3.16517 8.51852 8.95800 -0.013930 -0.011933 -0.002916
5.12401 9.77782 9.06174 0.009910 -0.009448 -0.009203
3.06195 10.80611 10.03297 -0.004945 0.008965 0.012150
1.69848 10.96193 9.76267 -0.015494 0.010588 0.001669
1.03037 12.12976 10.12157 -0.004851 0.002292 -0.000852
1.73511 13.20673 10.66687 0.001055 0.004281 0.006447
3.06581 13.00797 11.05058 -0.013359 0.005399 -0.000975
3.72130 11.81173 10.76057 0.007887 -0.007978 0.001000
1.49908 3.66397 10.06055 0.013950 -0.001561 -0.004113
0.10019 3.08546 10.21762 -0.003923 -0.001357 0.006951
12.57136 3.60992 9.23269 0.013804 -0.001496 0.007671
12.96714 4.31712 8.14924 0.000462 0.014169 -0.009868
0.90456 4.54293 7.86843 0.002739 0.000130 -0.007420
1.86344 4.20272 8.75954 -0.009588 -0.001950 0.001408
11.08284 5.88247 7.94384 0.016008 -0.005270 -0.008020
10.87460 7.00907 7.03079 0.003646 0.003061 -0.002788
11.51563 6.72395 5.81584 -0.008981 0.004847 0.028524
12.30018 5.47682 5.99845 -0.002096 -0.004821 -0.001640
11.38992 7.55274 4.70425 -0.008066 0.009139 0.003022
10.63528 8.70060 4.92514 -0.001161 -0.003570 0.007430
10.11572 9.03171 6.17909 0.004240 -0.003028 -0.022601
10.19404 8.19241 7.27732 0.003768 -0.010233 0.000248
9.33737 10.27948 6.05853 0.008491 -0.012816 0.009028
10.10073 9.68545 3.94966 -0.002711 -0.005212 -0.003667
8.61575 11.71149 4.17795 0.002828 0.001399 -0.000626
7.81877 11.59984 3.03471 0.005643 -0.005322 0.006116
7.02465 12.67149 2.62732 -0.007086 0.001435 -0.004509
7.03083 0.38748 3.34044 0.000128 0.004493 0.003251
7.87209 0.51240 4.45105 0.000262 0.003062 0.006921
8.66508 12.92159 4.88139 0.008256 0.001043 0.013874
5.58047 1.74123 1.94570 0.002107 0.004489 0.004832
4.39253 2.46953 2.05150 -0.004716 0.010619 0.009736
3.74837 2.87655 0.88633 -0.007643 0.002629 0.000735
4.26852 2.58374 13.10124 -0.001050 -0.000788 0.005218
5.45284 1.85229 13.02013 -0.007045 -0.000957 0.004089
6.12898 1.42142 0.70195 0.009525 -0.004577 -0.011461
12.06765 6.90779 10.97501 0.005539 -0.006075 0.002334
3.39229 8.50173 1.86597 -0.002384 -0.002053 -0.003019
6.18660 2.17124 8.84733 -0.002448 0.005485 -0.000550
8.40681 7.46873 12.37035 -0.000804 0.003493 -0.009293
13.38855 13.02754 4.43103 -0.003978 -0.005505 -0.012300
12.28293 1.07514 10.90721 0.010223 0.010073 0.004880
6.71844 5.64680 4.91429 -0.002763 0.001089 -0.000169
3.76665 9.68505 9.49605 -0.002001 -0.014865 -0.005030
12.04545 5.04369 7.34436 -0.002054 -0.000652 0.006638
9.31179 10.59416 4.69654 -0.015659 0.016841 -0.020152
3.78731 11.12801 6.73676 0.000359 0.008087 0.021616
12.18951 4.89170 12.13235 -0.003691 -0.020661 0.006497
12.53544 9.01050 10.09816 -0.006719 0.003649 -0.006967
3.09336 6.25481 2.48006 -0.004215 0.003946 0.004850
3.32074 10.49621 0.62501 0.005443 0.009899 0.004210
12.25603 11.50464 12.67669 0.010595 0.009532 0.006761
7.75865 1.06947 10.20306 -0.006940 -0.001681 0.007195
4.79800 3.84708 7.98812 0.008260 -0.002253 -0.004729
9.76393 5.77078 13.28852 0.009918 -0.005987 0.003829
6.49196 8.44634 11.40746 -0.007351 0.015145 -0.013041
10.92605 2.78141 2.61442 -0.005589 0.002427 -0.003222
11.94385 11.30201 5.09234 -0.004971 -0.005130 -0.005978
1.51053 1.27879 4.57681 0.000004 -0.004425 0.001980
10.34362 13.35178 10.33936 -0.014632 -0.009593 0.001754
2.26393 3.74217 11.02878 -0.012627 -0.006338 -0.018673
1.23489 1.02439 10.84610 0.005473 -0.016574 -0.002348
4.70409 4.44969 5.12859 -0.010298 -0.015808 -0.006833
8.18196 7.45800 4.89795 0.007705 -0.003371 -0.005109
2.02679 8.11729 9.17200 0.006170 0.004060 0.002903
5.93707 10.61772 9.40109 -0.017115 -0.006534 -0.007846
6.20342 1.45937 3.14820 0.009543 0.000417 0.005965
10.53750 5.67831 9.02675 -0.014293 -0.001650 0.022612
13.04789 4.91396 5.21803 -0.011051 0.000406 0.005085
8.78008 10.89460 6.96474 0.011287 -0.011007 -0.012061
10.23961 9.70539 2.74140 -0.004866 0.008281 0.008358
1.34797 9.94673 11.94387 -0.006332 -0.021787 0.000588
1.04765 5.26590 0.49798 0.005707 0.020154 0.003327
5.22835 10.36442 2.43211 0.004956 0.009873 0.010983
5.39555 11.63598 4.56164 0.003877 0.010405 0.004847
2.21533 9.24361 6.21908 -0.002903 0.009181 0.001429
2.06607 7.95871 4.09419 -0.000160 0.016387 0.003336
6.50378 11.59969 6.72999 0.005569 -0.011622 -0.004028
7.52133 0.11179 7.72428 0.006312 -0.002968 -0.005212
3.61014 1.74547 8.50908 -0.004478 -0.000718 -0.002427
2.58609 13.17524 7.52539 -0.017491 0.000514 -0.001761
5.37579 6.21970 9.69472 0.015689 -0.007684 0.003373
8.93744 3.32405 11.87182 -0.006987 0.008229 -0.001945
10.28151 7.68477 0.79539 0.002358 0.017284 -0.002846
12.02439 9.42406 0.88031 -0.000448 0.006598 -0.003769
10.15397 11.51435 11.06352 0.011600 -0.007453 0.005122
8.41887 9.76500 10.94384 0.014635 0.002843 0.004097
1.24800 11.84317 0.14238 0.008495 -0.005062 -0.008023
1.81184 12.54055 2.45857 -0.006451 -0.005500 -0.002922
11.07862 13.07859 3.28254 -0.000049 -0.004088 -0.006433
10.51760 12.28070 1.01318 -0.010919 -0.001968 -0.003901
1.48109 1.85252 7.60794 0.004765 -0.006172 -0.004018
10.92412 12.24811 7.74725 -0.013124 0.000526 -0.003447
9.80346 1.13829 11.94377 0.004069 0.001009 -0.002953
9.15624 1.89462 0.71079 -0.005057 -0.003709 -0.004815
13.27976 2.68108 1.64624 -0.003815 -0.001337 0.004573
0.48175 1.87834 12.89352 0.003559 0.000611 0.008383
8.94942 4.07426 1.18956 0.002633 0.001394 0.000126
7.04465 5.26098 2.24579 -0.003036 -0.004808 -0.005945
8.50442 4.15477 6.13636 -0.000288 0.001387 -0.005331
10.39896 2.91811 5.07201 0.002784 0.004017 -0.001240
7.26513 9.11790 7.23942 0.005060 -0.001380 -0.005682
3.14130 6.17649 7.18032 -0.001566 0.000207 -0.001690
1.12293 10.16260 9.30350 -0.007266 -0.000688 -0.004130
13.43134 12.15425 9.96354 -0.001597 0.000464 -0.002527
3.59691 0.33655 11.53415 -0.000903 0.007686 0.004939
4.76123 11.68837 11.04967 0.004694 0.008581 0.007263
13.24342 3.38284 11.22965 0.000712 -0.001444 -0.016569
11.51573 3.44255 9.44101 -0.004164 0.001695 -0.001528
1.17448 5.02111 6.92648 -0.000340 -0.006121 -0.006674
2.91499 4.42118 8.57935 0.003381 -0.004091 -0.008521
11.81934 7.30308 3.73384 0.000133 0.004871 -0.013657
9.74396 8.43629 8.23970 0.001709 -0.006536 0.012886
7.79501 10.66231 2.48019 -0.001938 -0.008371 0.002260
6.36608 12.55736 1.76816 -0.004418 -0.002537 -0.012022
7.85963 1.44779 5.00642 0.001344 0.007819 -0.002092
9.29830 13.01390 5.76117 0.002475 0.004077 0.011428
4.00656 2.72166 3.04046 0.009294 0.000795 -0.001628
2.83066 3.46140 0.96340 -0.006928 0.001836 0.004324
5.86796 1.57204 12.05229 0.004199 -0.008609 -0.009683
7.06657 0.87270 0.62306 -0.003756 0.000079 0.004350
11.28673 6.65258 10.36147 0.011342 -0.000686 0.005436
3.74623 2.90382 12.20214 -0.002922 -0.000272 -0.001313
-----------------------------------------------------------------------------------
total drift: -0.018271 -0.055695 0.021804
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4946995031 eV
energy without entropy= -1428.5436114369 energy(sigma->0) = -1428.51100348
d Force = 0.7915899E-04[-0.494E-04, 0.208E-03] d Energy = 0.6756185E-04 0.116E-04
d Force = 0.6267499E+00[ 0.627E+00, 0.627E+00] d Ewald = 0.6267498E+00 0.769E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2102984E-03 (-0.1047198E-01)
number of electron 692.0000049 magnetization
augmentation part 29.5104703 magnetization
free energy = -0.142849491084E+04 energy without entropy= -0.142854377314E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1778489E-03 (-0.2257811E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5103754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
0.9608
free energy = -0.142849508869E+04 energy without entropy= -0.142854397527E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1412171E-04 (-0.5651404E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5103671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
1.0083 1.9738
free energy = -0.142849507457E+04 energy without entropy= -0.142854395281E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1471992E-05 (-0.2478758E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5103671 magnetization
free energy = -0.142849507310E+04 energy without entropy= -0.142854395760E+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 -57.1257 2 -55.2145 3 -55.2320 4 -57.1460 5 -55.0755
6 -55.2795 7 -55.2974 8 -55.1827 9 -57.2188 10 -57.2405
11 -55.3329 12 -54.4173 13 -54.2997 14 -55.8520 15 -54.3542
16 -54.4707 17 -55.6646 18 -54.2413 19 -54.3397 20 -55.3846
21 -54.3936 22 -54.2297 23 -57.4059 24 -55.5162 25 -55.5136
26 -57.4507 27 -55.4167 28 -55.5228 29 -55.4872 30 -55.3340
31 -57.3825 32 -57.4320 33 -55.3043 34 -54.1093 35 -54.0615
36 -55.4204 37 -53.8709 38 -54.1318 39 -55.5631 40 -54.1282
41 -54.2967 42 -55.2462 43 -54.2569 44 -54.1149 45 -57.2954
46 -55.3199 47 -55.4030 48 -57.2903 49 -55.2707 50 -55.4753
51 -55.2401 52 -55.1858 53 -56.9277 54 -57.4883 55 -55.3657
56 -54.1952 57 -54.2836 58 -55.6930 59 -54.1691 60 -54.2643
61 -55.9736 62 -54.3777 63 -54.5512 64 -55.3958 65 -54.6584
66 -54.5010 67 -57.2066 68 -55.3796 69 -55.3779 70 -57.2671
71 -55.2187 72 -55.3218 73 -55.3680 74 -55.3003 75 -57.3089
76 -57.1610 77 -55.2939 78 -54.1587 79 -54.2127 80 -55.7398
81 -54.1261 82 -54.1728 83 -56.4370 84 -55.0126 85 -55.0099
86 -56.0242 87 -55.1688 88 -54.6051 89 -57.8522 90 -55.5845
91 -55.5912 92 -57.7033 93 -55.3984 94 -55.4259 95 -55.4073
96 -55.3874 97 -57.3347 98 -57.2771 99 -55.4331 100 -54.5301
101 -54.4160 102 -55.8480 103 -54.3002 104 -54.5057 105 -55.4498
106 -53.7777 107 -53.8377 108 -53.6336 109 -53.9662 110 -54.0354
111 -70.2521 112 -70.5976 113 -70.8919 114 -70.8528 115 -70.6762
116 -70.5517 117 -70.5821 118 -70.6820 119 -71.1690 120 -70.7831
121 -77.2446 122 -75.8168 123 -75.7908 124 -75.9204 125 -75.9784
126 -76.8471 127 -76.0781 128 -76.1731 129 -76.1236 130 -76.1354
131 -77.2907 132 -76.0763 133 -75.9251 134 -75.5102 135 -75.7452
136 -77.1821 137 -75.8358 138 -76.0032 139 -75.9960 140 -75.8703
141 -77.1198 142 -76.6768 143 -76.4273 144 -76.0508 145 -75.9702
146 -37.9337 147 -38.0886 148 -37.6039 149 -37.6149 150 -37.7326
151 -37.7437 152 -37.4621 153 -37.4901 154 -37.7315 155 -37.6332
156 -38.3894 157 -38.1953 158 -37.2690 159 -37.3958 160 -36.9430
161 -37.2659 162 -37.3187 163 -37.4062 164 -37.5625 165 -37.4237
166 -38.2689 167 -38.1015 168 -37.2281 169 -37.7056 170 -37.3956
171 -37.4229 172 -37.6127 173 -37.7112 174 -38.0185 175 -37.8502
176 -38.1585 177 -38.2488 178 -37.2567 179 -37.6628 180 -37.3615
181 -37.1873 182 -37.8499 183 -38.0930 184 -38.1710 185 -37.7278
186 -38.3150 187 -38.3508 188 -37.6905 189 -37.7319 190 -37.5865
191 -37.8012 192 -36.8725 193 -37.0336 194 -37.3260 195 -37.5649
196 -39.8305 197 -36.7960
E-fermi : -0.3766 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9688 2.00000
2 -22.6560 2.00000
3 -22.6370 2.00000
4 -22.6065 2.00000
5 -22.5979 2.00000
6 -22.5557 2.00000
7 -22.5488 2.00000
8 -22.5170 2.00000
9 -22.4437 2.00000
10 -22.4227 2.00000
11 -22.3807 2.00000
12 -22.3746 2.00000
13 -22.3344 2.00000
14 -22.2616 2.00000
15 -22.2011 2.00000
16 -22.0824 2.00000
17 -22.0655 2.00000
18 -21.9596 2.00000
19 -21.9116 2.00000
20 -21.8702 2.00000
21 -21.8639 2.00000
22 -21.8425 2.00000
23 -21.7770 2.00000
24 -21.7157 2.00000
25 -21.4803 2.00000
26 -20.2586 2.00000
27 -19.9312 2.00000
28 -19.8661 2.00000
29 -19.8593 2.00000
30 -19.7504 2.00000
31 -19.7113 2.00000
32 -19.7098 2.00000
33 -19.6787 2.00000
34 -19.6378 2.00000
35 -19.3590 2.00000
36 -18.1471 2.00000
37 -18.0806 2.00000
38 -17.9518 2.00000
39 -17.9150 2.00000
40 -17.7275 2.00000
41 -17.2657 2.00000
42 -17.1132 2.00000
43 -17.0954 2.00000
44 -16.9583 2.00000
45 -16.8818 2.00000
46 -16.8233 2.00000
47 -16.7477 2.00000
48 -16.6683 2.00000
49 -16.5696 2.00000
50 -16.3873 2.00000
51 -16.0029 2.00000
52 -15.9342 2.00000
53 -15.8414 2.00000
54 -15.7326 2.00000
55 -15.5997 2.00000
56 -15.3409 2.00000
57 -15.2588 2.00000
58 -15.2290 2.00000
59 -15.0513 2.00000
60 -14.9831 2.00000
61 -14.9671 2.00000
62 -14.7631 2.00000
63 -14.7322 2.00000
64 -14.7034 2.00000
65 -14.4026 2.00000
66 -14.3199 2.00000
67 -14.2705 2.00000
68 -14.1972 2.00000
69 -14.1765 2.00000
70 -14.1536 2.00000
71 -14.0635 2.00000
72 -14.0074 2.00000
73 -13.9646 2.00000
74 -13.9517 2.00000
75 -13.9057 2.00000
76 -13.8465 2.00000
77 -13.6927 2.00000
78 -13.6276 2.00000
79 -13.4713 2.00000
80 -13.3648 2.00000
81 -13.0215 2.00000
82 -12.8999 2.00000
83 -12.8681 2.00000
84 -12.7637 2.00000
85 -12.6400 2.00000
86 -12.5420 2.00000
87 -12.5305 2.00000
88 -12.4846 2.00000
89 -12.4257 2.00000
90 -12.2654 2.00000
91 -12.1521 2.00000
92 -11.9837 2.00000
93 -11.9456 2.00000
94 -11.7172 2.00000
95 -11.6869 2.00000
96 -11.6000 2.00000
97 -11.4430 2.00000
98 -11.4297 2.00000
99 -11.3009 2.00000
100 -11.1868 2.00000
101 -11.1478 2.00000
102 -11.0514 2.00000
103 -11.0224 2.00000
104 -10.9751 2.00000
105 -10.9515 2.00000
106 -10.8774 2.00000
107 -10.8152 2.00000
108 -10.6680 2.00000
109 -10.6278 2.00000
110 -10.5487 2.00000
111 -10.5276 2.00000
112 -10.5065 2.00000
113 -10.3983 2.00000
114 -10.3553 2.00000
115 -10.3139 2.00000
116 -10.2505 2.00000
117 -10.2463 2.00000
118 -10.1804 2.00000
119 -10.1629 2.00000
120 -10.0796 2.00000
121 -10.0353 2.00000
122 -9.9842 2.00000
123 -9.8982 2.00000
124 -9.7783 2.00000
125 -9.6895 2.00000
126 -9.5504 2.00000
127 -9.4502 2.00000
128 -9.3958 2.00000
129 -9.3068 2.00000
130 -9.1961 2.00000
131 -9.1533 2.00000
132 -9.0962 2.00000
133 -9.0746 2.00000
134 -9.0213 2.00000
135 -8.9284 2.00000
136 -8.8398 2.00000
137 -8.7950 2.00000
138 -8.7801 2.00000
139 -8.7643 2.00000
140 -8.6855 2.00000
141 -8.6741 2.00000
142 -8.4437 2.00000
143 -8.3805 2.00000
144 -8.3275 2.00000
145 -8.2626 2.00000
146 -8.1223 2.00000
147 -8.0845 2.00000
148 -8.0578 2.00000
149 -7.9941 2.00000
150 -7.8834 2.00000
151 -7.8416 2.00000
152 -7.8235 2.00000
153 -7.7737 2.00000
154 -7.7621 2.00000
155 -7.6902 2.00000
156 -7.6477 2.00000
157 -7.6038 2.00000
158 -7.5529 2.00000
159 -7.5097 2.00000
160 -7.4040 2.00000
161 -7.3682 2.00000
162 -7.3208 2.00000
163 -7.2792 2.00000
164 -7.1925 2.00000
165 -7.1731 2.00000
166 -7.1366 2.00000
167 -7.1171 2.00000
168 -7.0995 2.00000
169 -7.0941 2.00000
170 -7.0800 2.00000
171 -7.0303 2.00000
172 -7.0087 2.00000
173 -6.9964 2.00000
174 -6.9798 2.00000
175 -6.9409 2.00000
176 -6.9127 2.00000
177 -6.8885 2.00000
178 -6.8652 2.00000
179 -6.8313 2.00000
180 -6.7996 2.00000
181 -6.7898 2.00000
182 -6.7715 2.00000
183 -6.7238 2.00000
184 -6.7178 2.00000
185 -6.6660 2.00000
186 -6.6643 2.00000
187 -6.6377 2.00000
188 -6.6158 2.00000
189 -6.5663 2.00000
190 -6.5502 2.00000
191 -6.5009 2.00000
192 -6.4551 2.00000
193 -6.4362 2.00000
194 -6.4162 2.00000
195 -6.3744 2.00000
196 -6.3566 2.00000
197 -6.3534 2.00000
198 -6.3326 2.00000
199 -6.3132 2.00000
200 -6.2699 2.00000
201 -6.2479 2.00000
202 -6.2038 2.00000
203 -6.1718 2.00000
204 -6.1581 2.00000
205 -6.1235 2.00000
206 -6.1013 2.00000
207 -6.0837 2.00000
208 -6.0747 2.00000
209 -6.0280 2.00000
210 -6.0026 2.00000
211 -5.9824 2.00000
212 -5.9725 2.00000
213 -5.9271 2.00000
214 -5.9193 2.00000
215 -5.8932 2.00000
216 -5.8832 2.00000
217 -5.8684 2.00000
218 -5.8449 2.00000
219 -5.8267 2.00000
220 -5.8029 2.00000
221 -5.7753 2.00000
222 -5.7473 2.00000
223 -5.7299 2.00000
224 -5.6891 2.00000
225 -5.6674 2.00000
226 -5.6582 2.00000
227 -5.6145 2.00000
228 -5.5926 2.00000
229 -5.5531 2.00000
230 -5.5283 2.00000
231 -5.5076 2.00000
232 -5.4946 2.00000
233 -5.4933 2.00000
234 -5.4389 2.00000
235 -5.4279 2.00000
236 -5.3779 2.00000
237 -5.3546 2.00000
238 -5.3343 2.00000
239 -5.3025 2.00000
240 -5.2840 2.00000
241 -5.2602 2.00000
242 -5.2318 2.00000
243 -5.2178 2.00000
244 -5.1834 2.00000
245 -5.1637 2.00000
246 -5.1532 2.00000
247 -5.0958 2.00000
248 -5.0794 2.00000
249 -5.0686 2.00000
250 -5.0545 2.00000
251 -5.0342 2.00000
252 -4.9867 2.00000
253 -4.9561 2.00000
254 -4.9409 2.00000
255 -4.9134 2.00000
256 -4.8941 2.00000
257 -4.8293 2.00000
258 -4.8180 2.00000
259 -4.7933 2.00000
260 -4.7594 2.00000
261 -4.7444 2.00000
262 -4.7118 2.00000
263 -4.6694 2.00000
264 -4.6166 2.00000
265 -4.6060 2.00000
266 -4.5389 2.00000
267 -4.4662 2.00000
268 -4.3727 2.00000
269 -4.3217 2.00000
270 -4.2916 2.00000
271 -4.2694 2.00000
272 -4.1234 2.00000
273 -4.1185 2.00000
274 -4.0870 2.00000
275 -4.0586 2.00000
276 -3.9693 2.00000
277 -3.9659 2.00000
278 -3.8460 2.00000
279 -3.7903 2.00000
280 -3.6839 2.00000
281 -3.5818 2.00000
282 -3.5403 2.00000
283 -3.4278 2.00000
284 -3.4202 2.00000
285 -3.3972 2.00000
286 -3.3855 2.00000
287 -3.2501 2.00000
288 -3.1129 2.00000
289 -3.0385 2.00000
290 -2.9648 2.00000
291 -2.9132 2.00000
292 -2.8830 2.00000
293 -2.8488 2.00000
294 -2.8460 2.00000
295 -2.8266 2.00000
296 -2.7901 2.00000
297 -2.7600 2.00000
298 -2.7295 2.00000
299 -2.7185 2.00000
300 -2.6580 2.00000
301 -2.6113 2.00000
302 -2.6043 2.00000
303 -2.5772 2.00000
304 -2.5379 2.00000
305 -2.4917 2.00000
306 -2.4707 2.00000
307 -2.4516 2.00000
308 -2.3697 2.00000
309 -2.3547 2.00000
310 -2.3481 2.00000
311 -2.3319 2.00000
312 -2.2983 2.00000
313 -2.2782 2.00000
314 -2.2671 2.00000
315 -2.2111 2.00000
316 -2.1957 2.00000
317 -2.1643 2.00000
318 -2.0540 2.00000
319 -1.9673 2.00000
320 -1.9164 2.00000
321 -1.8739 2.00000
322 -1.8388 2.00000
323 -1.8278 2.00000
324 -1.7945 2.00000
325 -1.7832 2.00000
326 -1.7689 2.00000
327 -1.7522 2.00000
328 -1.7201 2.00000
329 -1.6642 2.00000
330 -1.6231 2.00000
331 -1.6167 2.00000
332 -1.5390 2.00000
333 -1.5282 2.00000
334 -1.4829 2.00000
335 -1.4763 2.00000
336 -1.4451 2.00000
337 -1.4305 2.00000
338 -1.3913 2.00000
339 -1.3709 2.00000
340 -1.2980 2.00000
341 -1.1865 2.00000
342 -0.8745 2.00243
343 -0.7009 2.04415
344 -0.6294 2.07047
345 -0.5344 1.97420
346 -0.5135 1.90875
347 0.5083 -0.00000
348 0.6128 -0.00000
349 0.8109 -0.00000
350 0.8701 -0.00000
351 1.0463 -0.00000
352 1.1723 -0.00000
353 1.6271 -0.00000
354 1.6462 -0.00000
355 1.7959 -0.00000
356 1.8184 -0.00000
357 1.8684 -0.00000
358 1.9362 -0.00000
359 1.9516 -0.00000
360 2.1385 -0.00000
361 2.2022 -0.00000
362 2.7051 -0.00000
363 2.9410 -0.00000
364 3.0390 -0.00000
365 3.0500 -0.00000
366 3.1041 -0.00000
367 3.1928 -0.00000
368 3.2158 -0.00000
369 3.2484 -0.00000
370 3.3299 -0.00000
371 3.3445 -0.00000
372 3.3823 -0.00000
373 3.4090 -0.00000
374 3.5016 -0.00000
375 3.5726 -0.00000
376 3.5751 -0.00000
377 3.6159 -0.00000
378 3.6373 -0.00000
379 3.7154 -0.00000
380 3.8015 -0.00000
381 3.8394 -0.00000
382 4.0167 -0.00000
383 4.0982 -0.00000
384 4.2009 -0.00000
385 4.4266 -0.00000
386 4.5923 -0.00000
387 4.6260 -0.00000
388 4.6576 -0.00000
389 4.6814 -0.00000
390 4.6982 -0.00000
391 4.7512 -0.00000
392 4.7841 -0.00000
393 4.8266 -0.00000
394 4.8491 -0.00000
395 4.8964 -0.00000
396 4.9648 0.00000
397 4.9839 0.00000
398 5.0137 0.00000
399 5.0339 0.00000
400 5.0579 0.00000
401 5.0743 0.00000
402 5.1227 0.00000
403 5.1317 0.00000
404 5.1636 0.00000
405 5.2467 0.00000
406 5.2751 0.00000
407 5.4048 0.00000
408 5.4503 0.00000
409 5.4992 0.00000
410 5.5621 0.00000
411 5.6361 0.00000
412 5.7005 0.00000
413 5.7405 0.00000
414 5.8322 0.00000
415 5.9069 0.00000
416 5.9768 0.00000
417 6.0206 0.00000
418 6.1134 0.00000
419 6.1828 0.00000
420 6.2071 0.00000
421 6.2512 0.00000
422 6.3090 0.00000
423 6.3576 0.00000
424 6.3934 0.00000
425 6.4034 0.00000
426 6.4609 0.00000
427 6.5472 0.00000
428 6.5962 0.00000
429 6.6276 0.00000
430 6.7066 0.00000
431 6.7305 0.00000
432 6.7483 0.00000
433 6.7617 0.00000
434 6.8119 0.00000
435 6.8214 0.00000
436 6.8813 0.00000
437 6.9154 0.00000
438 6.9454 0.00000
439 6.9675 0.00000
440 7.0270 0.00000
441 7.0340 0.00000
442 7.0627 0.00000
443 7.1074 0.00000
444 7.1656 0.00000
445 7.1751 0.00000
446 7.2076 0.00000
447 7.2268 0.00000
448 7.2579 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.453 -0.032 -0.313 -0.106 -0.004 -0.070
-4.357 2.233 0.286 0.052 0.239 0.067 0.003 0.045
-0.453 0.286 1.888 -0.198 0.246 0.204 -0.039 0.035
-0.032 0.052 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.313 0.239 0.246 0.209 1.525 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3805.30610 69.44550 -2985.97979 -200.29275 2295.40199 1132.80938
Hartree 6005.65391 9644.53065 6508.23359 -321.05199 1168.83693 216.00709
E(xc) -2772.64543 -2774.53661 -2772.24904 0.98410 5.90723 4.91196
Local -10835.31048-18441.41211-12214.40761 547.93644 -3390.77307 -1268.65396
n-local -1260.05082 -1258.84661 -1258.09175 -8.10412 -0.00365 -5.21041
augment 137.05268 139.36662 140.80568 -0.36610 2.27820 0.23601
Kinetic 11611.06703 11705.46402 11662.53277 -17.58439 -83.67792 -75.74951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2401272 -15.6894460 -18.8570562 1.5211906 -2.0302822 4.3505690
in kB -12.6109252 -10.2836342 -12.3598417 0.9970631 -1.3307467 2.8515768
external PRESSURE = -11.7514670 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.135E+02 -.766E+02 0.528E+02 0.146E+02 0.789E+02 -.353E+01 -.115E+01 -.226E+01 -.183E-03 -.143E-02 0.990E-03
-.559E+02 0.708E+02 -.959E+02 0.564E+02 -.714E+02 0.965E+02 -.520E+00 0.665E+00 -.583E+00 -.359E-03 -.282E-03 0.923E-03
-.518E+02 -.250E+02 -.192E+02 0.524E+02 0.261E+02 0.190E+02 -.607E+00 -.105E+01 0.197E+00 -.483E-03 0.619E-04 0.647E-03
-.290E+02 -.294E+01 -.406E+01 0.326E+02 0.379E+01 0.671E+01 -.356E+01 -.842E+00 -.265E+01 0.496E-03 -.229E-03 0.142E-02
-.542E+02 -.756E+02 -.458E+01 0.543E+02 0.790E+02 0.290E+01 -.158E+00 -.339E+01 0.168E+01 -.115E-02 0.198E-03 0.390E-03
-.596E+02 -.743E+01 0.254E+01 0.591E+02 0.791E+01 -.369E+01 0.523E+00 -.488E+00 0.114E+01 -.106E-02 0.746E-04 0.917E-03
-.398E+02 0.109E+03 -.430E+02 0.394E+02 -.111E+03 0.427E+02 0.449E+00 0.107E+01 0.282E+00 -.118E-02 -.524E-03 0.151E-02
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.125E+03 0.249E+00 0.293E+01 -.119E+01 -.925E-03 -.148E-04 0.701E-03
-.962E+01 0.698E+02 0.275E+02 0.711E+01 -.706E+02 -.309E+02 0.251E+01 0.815E+00 0.348E+01 -.127E-02 -.499E-03 0.147E-02
-.448E+02 0.232E+02 0.224E+02 0.419E+02 -.251E+02 -.253E+02 0.288E+01 0.195E+01 0.287E+01 -.866E-03 -.182E-03 0.124E-02
-.327E+02 0.228E+02 0.849E+01 0.340E+02 -.202E+02 -.293E+01 -.130E+01 -.254E+01 -.554E+01 -.426E-03 0.602E-03 0.412E-03
-.976E+02 -.431E+02 0.117E+03 0.991E+02 0.438E+02 -.118E+03 -.153E+01 -.677E+00 0.127E+01 -.108E-02 -.391E-03 0.629E-03
-.614E+02 -.897E+02 0.924E+02 0.634E+02 0.912E+02 -.930E+02 -.197E+01 -.146E+01 0.598E+00 -.860E-03 -.826E-03 -.113E-02
0.357E+02 -.376E+01 0.101E+03 -.358E+02 0.505E+00 -.108E+03 0.118E+00 0.326E+01 0.674E+01 -.516E-03 -.664E-03 -.291E-02
0.147E+03 0.600E+02 -.536E+01 -.148E+03 -.606E+02 0.642E+01 0.135E+01 0.605E+00 -.105E+01 -.887E-03 -.174E-04 -.137E-02
0.129E+03 0.993E+02 0.455E+01 -.131E+03 -.100E+03 -.453E+01 0.147E+01 0.905E+00 -.242E-01 -.372E-03 0.557E-03 -.108E-02
-.137E+02 -.722E+02 0.717E+02 0.173E+02 0.788E+02 -.700E+02 -.363E+01 -.655E+01 -.172E+01 0.175E-03 0.110E-02 -.523E-03
-.104E+03 0.961E+01 0.630E+02 0.106E+03 -.112E+02 -.633E+02 -.196E+01 0.163E+01 0.277E+00 0.310E-03 0.475E-04 -.307E-03
-.140E+03 -.167E+02 0.230E+02 0.143E+03 0.162E+02 -.234E+02 -.224E+01 0.419E+00 0.323E+00 0.284E-03 -.577E-03 -.255E-04
-.263E+02 -.208E+01 0.363E+02 0.238E+02 -.327E+01 -.394E+02 0.253E+01 0.536E+01 0.317E+01 -.905E-04 -.976E-03 -.698E-04
0.625E+02 -.836E+02 0.124E+02 -.639E+02 0.844E+02 -.117E+02 0.144E+01 -.821E+00 -.719E+00 -.599E-03 -.365E-03 -.376E-03
0.915E+02 -.600E+02 0.642E+02 -.935E+02 0.601E+02 -.643E+02 0.199E+01 -.459E-01 0.559E-01 -.493E-03 0.185E-03 -.607E-03
-.343E+02 -.165E+02 -.257E+02 0.352E+02 0.200E+02 0.280E+02 -.940E+00 -.354E+01 -.232E+01 0.743E-03 -.143E-02 0.145E-02
-.429E+02 0.287E+02 -.465E+02 0.438E+02 -.287E+02 0.474E+02 -.958E+00 -.404E-01 -.916E+00 0.557E-03 -.194E-03 0.658E-03
0.345E+02 -.472E+02 -.107E+02 -.349E+02 0.483E+02 0.110E+02 0.466E+00 -.110E+01 -.332E+00 0.303E-03 0.281E-03 -.456E-04
-.295E+02 -.312E+02 -.224E+02 0.311E+02 0.341E+02 0.253E+02 -.156E+01 -.297E+01 -.296E+01 0.552E-03 0.332E-03 0.647E-03
0.106E+03 -.648E+02 -.260E+01 -.108E+03 0.666E+02 0.132E+01 0.232E+01 -.180E+01 0.128E+01 0.253E-03 0.240E-04 -.745E-03
0.985E+02 -.195E+02 -.289E+02 -.994E+02 0.195E+02 0.281E+02 0.897E+00 0.113E-01 0.762E+00 0.104E-02 0.175E-03 -.762E-03
0.292E+02 0.523E+02 -.661E+02 -.288E+02 -.536E+02 0.659E+02 -.384E+00 0.125E+01 0.123E+00 0.139E-02 -.364E-03 -.118E-03
-.469E+02 0.828E+02 -.778E+02 0.494E+02 -.850E+02 0.794E+02 -.248E+01 0.216E+01 -.169E+01 0.778E-03 -.361E-03 0.296E-03
0.830E+02 0.257E+02 -.413E+02 -.851E+02 -.287E+02 0.388E+02 0.204E+01 0.299E+01 0.249E+01 0.178E-02 0.655E-03 0.156E-03
0.649E+02 0.178E+02 -.502E+02 -.662E+02 -.215E+02 0.485E+02 0.126E+01 0.373E+01 0.174E+01 0.195E-02 0.614E-03 -.436E-03
0.790E+02 -.559E+02 -.594E+02 -.749E+02 0.614E+02 0.603E+02 -.417E+01 -.550E+01 -.890E+00 0.997E-03 -.265E-03 -.332E-03
0.274E+02 0.597E+02 -.143E+03 -.270E+02 -.611E+02 0.145E+03 -.396E+00 0.133E+01 -.252E+01 0.392E-03 0.199E-03 -.726E-03
-.394E+02 0.550E+02 -.126E+03 0.404E+02 -.555E+02 0.127E+03 -.107E+01 0.476E+00 -.148E+01 0.522E-03 0.656E-03 -.717E-03
0.712E+02 0.125E+02 -.370E+01 -.766E+02 -.172E+02 0.344E+01 0.540E+01 0.470E+01 0.261E+00 0.108E-02 0.536E-03 -.856E-05
0.116E+03 -.860E+02 0.767E+02 -.117E+03 0.886E+02 -.789E+02 0.611E+00 -.260E+01 0.217E+01 0.118E-02 -.163E-03 -.166E-04
0.134E+03 -.801E+02 0.653E+02 -.135E+03 0.811E+02 -.674E+02 0.106E+01 -.970E+00 0.207E+01 0.139E-02 -.499E-03 -.798E-04
-.419E+02 -.746E+01 -.548E+02 0.435E+02 0.968E+01 0.612E+02 -.168E+01 -.222E+01 -.640E+01 -.248E-03 -.107E-02 -.685E-03
-.162E+03 0.350E+01 0.288E+01 0.164E+03 -.414E+01 -.403E+01 -.203E+01 0.631E+00 0.116E+01 -.141E-02 -.926E-03 0.421E-03
-.189E+03 -.175E+02 -.239E+02 0.191E+03 0.171E+02 0.240E+02 -.219E+01 0.384E+00 -.122E+00 -.116E-02 -.787E-03 0.535E-03
-.768E+02 -.291E+02 0.201E+02 0.761E+02 0.281E+02 -.266E+02 0.690E+00 0.102E+01 0.650E+01 0.485E-03 -.502E-03 -.237E-04
0.800E+02 -.503E+02 -.392E+02 -.814E+02 0.508E+02 0.398E+02 0.141E+01 -.499E+00 -.648E+00 0.151E-02 -.589E-03 -.371E-03
0.129E+03 -.921E+01 -.144E+02 -.131E+03 0.946E+01 0.141E+02 0.213E+01 -.252E+00 0.312E+00 0.128E-02 -.790E-03 -.890E-03
-.291E+02 -.887E+01 -.347E+02 0.289E+02 0.109E+02 0.386E+02 0.265E+00 -.201E+01 -.387E+01 0.946E-03 0.860E-03 -.792E-03
0.492E+02 0.286E+02 0.875E+01 -.500E+02 -.289E+02 -.776E+01 0.852E+00 0.288E+00 -.983E+00 0.309E-03 0.494E-03 -.168E-03
-.509E+02 -.620E+02 0.587E+02 0.515E+02 0.630E+02 -.582E+02 -.606E+00 -.992E+00 -.469E+00 0.317E-03 0.242E-03 -.443E-03
-.395E+02 -.487E+02 0.127E+02 0.387E+02 0.494E+02 -.856E+01 0.767E+00 -.714E+00 -.409E+01 0.114E-03 -.186E-03 -.515E-03
-.102E+03 -.788E+02 0.989E+02 0.104E+03 0.807E+02 -.991E+02 -.245E+01 -.184E+01 0.131E+00 -.661E-05 0.204E-03 -.504E-03
-.199E+02 -.180E+02 0.915E+02 0.207E+02 0.179E+02 -.921E+02 -.795E+00 0.603E-01 0.619E+00 -.244E-03 0.460E-04 -.174E-03
0.113E+03 0.447E+02 0.795E+02 -.114E+03 -.454E+02 -.798E+02 0.877E+00 0.691E+00 0.317E+00 -.229E-03 -.688E-04 0.411E-04
0.139E+03 0.828E+02 0.266E+02 -.141E+03 -.851E+02 -.263E+02 0.258E+01 0.226E+01 -.271E+00 -.276E-03 0.162E-03 0.413E-03
0.738E+02 0.297E+02 0.622E+02 -.726E+02 -.309E+02 -.658E+02 -.122E+01 0.116E+01 0.361E+01 -.116E-02 -.721E-03 0.290E-03
-.184E+02 -.442E+02 0.119E+02 0.174E+02 0.476E+02 -.164E+02 0.992E+00 -.340E+01 0.450E+01 -.783E-03 0.515E-03 -.577E-03
0.375E+02 -.155E+02 -.691E+02 -.392E+02 0.173E+02 0.748E+02 0.171E+01 -.176E+01 -.571E+01 -.500E-03 -.749E-03 0.183E-03
0.160E+03 0.221E+02 0.440E+01 -.163E+03 -.228E+02 -.593E+01 0.244E+01 0.748E+00 0.153E+01 0.181E-03 -.427E-03 0.329E-04
0.156E+03 0.156E+02 -.282E+02 -.158E+03 -.162E+02 0.279E+02 0.152E+01 0.619E+00 0.248E+00 0.883E-04 -.228E-03 -.104E-02
-.153E+02 -.382E+02 -.258E+02 0.170E+02 0.363E+02 0.186E+02 -.175E+01 0.182E+01 0.728E+01 -.816E-04 -.337E-03 -.203E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.171E+01 -.709E+00 -.879E+00 0.592E-03 -.324E-03 -.189E-03
-.144E+03 -.389E+02 -.993E+02 0.147E+03 0.386E+02 0.997E+02 -.227E+01 0.269E+00 -.354E+00 -.163E-03 -.746E-03 -.233E-03
0.252E+01 -.263E+02 -.153E+02 -.853E+01 0.298E+02 0.178E+02 0.600E+01 -.347E+01 -.245E+01 -.125E-02 0.130E-02 0.133E-03
0.373E+02 -.377E+02 0.104E+03 -.378E+02 0.383E+02 -.107E+03 0.474E+00 -.541E+00 0.262E+01 -.352E-03 0.603E-03 0.101E-03
0.970E+02 -.629E+02 0.127E+03 -.979E+02 0.638E+02 -.129E+03 0.891E+00 -.926E+00 0.110E+01 0.230E-03 0.263E-03 0.173E-03
0.307E+02 0.403E+02 0.478E+02 -.270E+02 -.442E+02 -.509E+02 -.363E+01 0.389E+01 0.305E+01 -.184E-03 0.804E-03 -.771E-03
-.172E+02 0.499E+02 -.114E+03 0.172E+02 -.497E+02 0.115E+03 0.353E-01 -.202E+00 -.929E+00 0.384E-03 0.642E-03 -.392E-03
-.761E+02 0.533E+02 -.943E+02 0.771E+02 -.540E+02 0.954E+02 -.987E+00 0.781E+00 -.114E+01 0.429E-03 0.622E-03 0.519E-03
0.553E+02 -.155E+01 0.405E+02 -.570E+02 0.424E+01 -.377E+02 0.166E+01 -.269E+01 -.282E+01 -.513E-03 -.110E-03 -.170E-02
0.827E+02 0.509E+02 0.435E+02 -.838E+02 -.515E+02 -.431E+02 0.111E+01 0.567E+00 -.401E+00 -.862E-03 0.839E-03 -.727E-03
-.301E+02 -.227E+02 0.200E+02 0.302E+02 0.237E+02 -.193E+02 -.151E+00 -.950E+00 -.673E+00 -.397E-03 0.126E-03 -.103E-02
0.390E+02 -.973E+01 0.209E+02 -.414E+02 0.115E+02 -.178E+02 0.244E+01 -.176E+01 -.308E+01 0.167E-03 -.323E-03 -.120E-02
-.117E+03 -.443E+02 -.410E+01 0.119E+03 0.464E+02 0.403E+01 -.267E+01 -.211E+01 0.769E-01 0.886E-04 0.619E-03 -.325E-03
-.792E+02 0.188E+02 -.184E+02 0.803E+02 -.186E+02 0.180E+02 -.108E+01 -.262E+00 0.352E+00 -.645E-03 0.170E-03 -.192E-03
0.582E+02 0.920E+02 0.624E+00 -.588E+02 -.927E+02 -.137E+01 0.568E+00 0.750E+00 0.736E+00 -.976E-03 0.315E-03 -.237E-03
0.139E+03 0.960E+02 0.387E+02 -.142E+03 -.978E+02 -.389E+02 0.240E+01 0.177E+01 0.196E+00 -.715E-03 0.615E-03 -.593E-03
-.680E+01 0.752E+02 0.287E+01 0.925E+01 -.775E+02 -.557E+01 -.245E+01 0.225E+01 0.269E+01 -.190E-02 -.102E-02 -.465E-03
-.524E+02 0.449E+02 -.426E+02 0.536E+02 -.478E+02 0.397E+02 -.119E+01 0.289E+01 0.293E+01 -.547E-03 -.102E-02 -.120E-02
-.180E+02 0.116E+01 -.744E+02 0.150E+02 0.417E+01 0.765E+02 0.299E+01 -.533E+01 -.211E+01 -.121E-02 0.510E-05 -.171E-03
0.775E+02 0.653E+02 0.538E+02 -.793E+02 -.669E+02 -.553E+02 0.178E+01 0.163E+01 0.149E+01 -.132E-02 0.404E-03 -.996E-04
0.720E+02 0.623E+02 0.145E+02 -.741E+02 -.632E+02 -.149E+02 0.208E+01 0.814E+00 0.335E+00 -.825E-03 -.194E-03 -.763E-04
-.746E+02 0.336E+02 -.645E+02 0.779E+02 -.402E+02 0.632E+02 -.327E+01 0.658E+01 0.136E+01 -.125E-02 -.507E-03 -.245E-03
-.144E+03 -.654E+02 -.145E+03 0.146E+03 0.666E+02 0.145E+03 -.171E+01 -.117E+01 -.874E+00 -.102E-02 0.410E-03 0.105E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.256E+01 -.923E-01 -.147E+01 -.291E-03 -.148E-03 0.817E-04
-.467E+02 -.547E+02 0.327E+02 0.437E+02 0.546E+02 -.366E+02 0.300E+01 0.144E+00 0.389E+01 -.806E-03 -.703E-03 -.114E-02
0.287E+00 -.715E+02 -.469E+02 0.372E+00 0.727E+02 0.490E+02 -.658E+00 -.123E+01 -.202E+01 -.802E-04 0.243E-03 -.364E-03
0.118E+03 0.544E+00 0.122E+02 -.120E+03 -.161E+01 -.114E+02 0.203E+01 0.107E+01 -.786E+00 0.302E-03 -.301E-03 -.543E-04
-.213E+02 0.828E+01 0.830E+02 0.250E+02 -.118E+02 -.794E+02 -.368E+01 0.349E+01 -.362E+01 -.138E-04 -.330E-03 -.118E-02
-.834E+02 -.708E+02 0.156E+03 0.850E+02 0.714E+02 -.158E+03 -.159E+01 -.602E+00 0.141E+01 -.202E-03 -.908E-03 -.609E-03
-.134E+03 -.561E+02 0.687E+02 0.137E+03 0.560E+02 -.688E+02 -.320E+01 0.170E+00 0.141E+00 -.729E-03 -.109E-02 -.231E-03
0.409E+02 -.239E+02 0.553E+02 -.414E+02 0.283E+02 -.578E+02 0.557E+00 -.441E+01 0.251E+01 0.929E-03 -.185E-03 -.108E-02
0.931E+01 -.264E+02 -.194E+02 -.100E+02 0.279E+02 0.193E+02 0.693E+00 -.152E+01 0.641E-01 0.420E-03 0.562E-03 -.116E-02
-.759E+02 0.744E+01 0.111E+03 0.760E+02 -.656E+01 -.112E+03 -.801E-01 -.868E+00 0.140E+01 0.111E-03 -.258E-03 -.157E-03
-.153E+02 -.258E+02 0.962E+02 0.130E+02 0.298E+02 -.978E+02 0.229E+01 -.401E+01 0.156E+01 0.437E-04 -.937E-03 -.305E-03
-.131E+03 0.539E+02 0.166E+03 0.132E+03 -.545E+02 -.169E+03 -.872E+00 0.594E+00 0.297E+01 0.294E-04 -.929E-04 0.228E-03
-.105E+03 0.534E+02 0.798E+02 0.105E+03 -.541E+02 -.805E+02 -.516E+00 0.735E+00 0.704E+00 0.126E-03 -.287E-03 0.322E-03
-.452E+02 -.303E+01 -.803E+02 0.454E+02 0.272E+01 0.811E+02 -.212E+00 0.299E+00 -.842E+00 0.221E-03 0.471E-04 -.994E-04
0.232E+02 -.374E+02 -.136E+03 -.248E+02 0.383E+02 0.138E+03 0.160E+01 -.876E+00 -.268E+01 0.460E-03 0.436E-03 -.779E-03
-.179E+02 0.210E+02 -.453E+02 0.202E+02 -.246E+02 0.464E+02 -.226E+01 0.359E+01 -.112E+01 0.204E-03 -.237E-03 0.110E-02
-.280E+02 0.707E+02 0.372E+02 0.305E+02 -.737E+02 -.348E+02 -.254E+01 0.304E+01 -.235E+01 0.610E-03 -.916E-03 0.158E-02
0.406E+02 -.331E+02 0.623E+02 -.438E+02 0.380E+02 -.646E+02 0.316E+01 -.490E+01 0.234E+01 0.222E-03 -.678E-04 0.849E-03
0.656E+02 0.832E+02 0.157E+03 -.662E+02 -.848E+02 -.158E+03 0.612E+00 0.163E+01 0.112E+01 -.212E-04 -.133E-02 -.399E-04
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.163E+03 0.988E+00 0.837E+00 0.173E+01 -.210E-03 -.835E-03 -.315E-03
0.185E+02 0.140E+02 0.299E+02 -.142E+02 -.195E+02 -.285E+02 -.430E+01 0.551E+01 -.134E+01 0.586E-03 0.109E-04 0.508E-03
-.899E+01 -.110E+03 -.660E+02 0.931E+01 0.112E+03 0.673E+02 -.313E+00 -.191E+01 -.126E+01 0.101E-02 -.280E-03 0.856E-03
-.449E+02 -.958E+02 -.713E+02 0.458E+02 0.965E+02 0.727E+02 -.911E+00 -.685E+00 -.135E+01 0.549E-03 -.937E-05 0.829E-03
0.634E+02 -.418E+01 0.321E+02 -.675E+02 0.608E+01 -.386E+02 0.406E+01 -.190E+01 0.648E+01 0.392E-04 0.944E-03 0.372E-03
0.112E+03 -.487E+02 -.872E+02 -.114E+03 0.497E+02 0.891E+02 0.187E+01 -.996E+00 -.190E+01 -.135E-02 0.166E-02 0.261E-03
0.108E+03 -.741E+02 -.426E+02 -.109E+03 0.748E+02 0.422E+02 0.962E+00 -.684E+00 0.342E+00 -.118E-02 0.111E-02 0.432E-03
0.453E+02 -.429E+02 0.294E+02 -.466E+02 0.438E+02 -.313E+02 0.130E+01 -.844E+00 0.182E+01 -.873E-03 0.390E-03 0.774E-04
-.269E+02 0.452E+02 0.580E+02 0.266E+02 -.450E+02 -.591E+02 0.319E+00 -.213E+00 0.109E+01 0.351E-03 -.230E-03 -.918E-03
-.609E+02 0.712E+02 0.534E+02 0.620E+02 -.717E+02 -.546E+02 -.106E+01 0.460E+00 0.123E+01 0.884E-03 -.116E-03 -.102E-02
0.108E+03 0.552E+01 0.643E+02 -.113E+03 -.534E+01 -.658E+02 0.498E+01 -.181E+00 0.151E+01 0.543E-04 -.621E-03 0.781E-03
-.130E+03 0.353E+02 -.851E+01 0.138E+03 -.365E+02 0.749E+01 -.826E+01 0.117E+01 0.102E+01 -.119E-02 -.127E-03 0.162E-02
-.410E+02 0.389E+02 0.496E+02 0.428E+02 -.405E+02 -.526E+02 -.177E+01 0.164E+01 0.301E+01 0.109E-03 -.635E-03 0.724E-03
0.827E+02 -.724E+02 -.121E+03 -.837E+02 0.749E+02 0.125E+03 0.108E+01 -.249E+01 -.471E+01 0.250E-02 0.848E-03 -.214E-03
-.968E+02 -.142E+02 0.731E+02 0.100E+03 0.131E+02 -.754E+02 -.357E+01 0.106E+01 0.234E+01 0.661E-03 -.255E-04 -.125E-02
0.696E+02 0.257E+01 -.751E+02 -.680E+02 -.407E+01 0.771E+02 -.168E+01 0.151E+01 -.204E+01 -.433E-03 -.412E-03 0.577E-03
0.307E+02 0.623E+02 0.117E+03 -.324E+02 -.640E+02 -.120E+03 0.171E+01 0.172E+01 0.352E+01 0.660E-03 0.220E-03 -.201E-02
-.488E+00 0.221E+02 -.135E+03 0.924E+00 -.226E+02 0.141E+03 -.443E+00 0.527E+00 -.542E+01 -.799E-03 -.103E-02 -.101E-02
0.115E+02 0.897E+02 0.832E+02 -.145E+02 -.966E+02 -.856E+02 0.306E+01 0.693E+01 0.237E+01 0.794E-03 -.994E-03 -.208E-02
0.657E+02 -.276E+02 0.685E+02 -.668E+02 0.282E+02 -.702E+02 0.108E+01 -.587E+00 0.175E+01 0.524E-03 -.107E-02 0.128E-02
0.133E+03 0.887E+01 0.203E+02 -.158E+03 -.239E+02 0.972E+01 0.246E+02 0.151E+02 -.300E+02 -.110E-02 0.283E-03 -.166E-02
0.624E+02 0.173E+03 -.167E+03 -.818E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 0.192E-03 0.319E-03 -.217E-03
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.405E-03 0.110E-02 0.481E-03
-.263E+02 0.284E+03 -.140E+03 0.352E+02 -.327E+03 0.175E+03 -.893E+01 0.432E+02 -.347E+02 -.337E-02 0.123E-02 0.522E-03
-.170E+03 -.276E+03 0.227E+02 0.184E+03 0.329E+03 -.303E+02 -.140E+02 -.533E+02 0.755E+01 -.126E-02 -.552E-03 0.161E-02
-.642E+02 -.230E+02 0.104E+03 0.844E+02 0.353E+02 -.142E+03 -.202E+02 -.123E+02 0.374E+02 -.289E-03 -.638E-03 0.610E-03
-.102E+03 0.248E+03 -.120E+03 0.130E+03 -.295E+03 0.136E+03 -.274E+02 0.474E+02 -.163E+02 -.737E-03 -.132E-02 0.245E-02
0.157E+03 -.630E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 -.317E-03 0.706E-03 -.377E-03
-.117E+03 0.815E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.215E-02 0.339E-03 -.626E-03
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.909E+02 0.328E+02 -.441E+02 0.924E+01 0.236E-02 0.103E-02 -.213E-02
-.156E+03 -.260E+02 -.142E+03 0.187E+03 0.183E+02 0.170E+03 -.312E+02 0.772E+01 -.278E+02 0.455E-03 0.986E-03 0.599E-03
-.239E+02 0.216E+03 0.994E+01 -.275E+01 -.262E+03 -.197E+02 0.266E+02 0.461E+02 0.978E+01 0.339E-03 -.156E-03 -.924E-03
-.246E+03 -.248E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.247E-03 -.629E-03 0.205E-03
0.345E+03 0.131E+03 0.811E+01 -.396E+03 -.151E+03 0.151E+01 0.502E+02 0.198E+02 -.962E+01 -.113E-02 -.391E-03 0.450E-03
-.251E+03 -.101E+03 -.262E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.405E+01 -.408E+02 -.126E-02 -.188E-02 -.390E-03
-.213E+03 -.562E+02 -.194E+03 0.234E+03 0.824E+02 0.219E+03 -.211E+02 -.261E+02 -.250E+02 -.475E-03 0.216E-04 0.134E-04
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.212E-02 -.876E-04 -.214E-02
-.112E+03 -.666E+02 0.195E+03 0.156E+03 0.920E+02 -.215E+03 -.441E+02 -.253E+02 0.199E+02 0.103E-02 -.483E-06 -.378E-03
0.218E+03 0.159E+03 0.153E+02 -.269E+03 -.178E+03 -.598E+01 0.506E+02 0.187E+02 -.931E+01 0.989E-04 0.547E-04 -.429E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.382E+02 -.156E+02 -.183E-04 0.605E-03 -.198E-02
0.113E+03 -.982E+02 -.964E+02 -.121E+03 0.126E+03 0.129E+03 0.828E+01 -.278E+02 -.331E+02 0.677E-03 0.587E-03 0.109E-02
0.218E+03 0.524E+02 -.136E+03 -.243E+03 -.628E+02 0.181E+03 0.253E+02 0.104E+02 -.455E+02 0.353E-03 -.164E-03 0.151E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 -.143E-02 -.109E-02 0.311E-04
0.880E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.412E+02 0.112E-02 -.168E-03 -.421E-03
-.104E+02 0.828E+02 0.275E+03 0.173E+02 -.823E+02 -.331E+03 -.689E+01 -.480E+00 0.559E+02 0.135E-02 -.962E-04 0.681E-03
-.104E+02 -.422E+02 0.219E+01 0.107E+02 0.478E+02 -.446E+01 -.212E+00 -.555E+01 0.227E+01 -.330E-03 0.490E-04 0.126E-03
-.427E+01 0.563E+02 -.474E+02 0.376E+01 -.617E+02 0.499E+02 0.519E+00 0.535E+01 -.245E+01 -.109E-03 0.226E-03 -.587E-05
-.424E+02 -.139E+02 0.546E+02 0.458E+02 0.154E+02 -.591E+02 -.339E+01 -.144E+01 0.457E+01 -.233E-03 -.165E-03 0.287E-03
-.243E+02 -.424E+02 0.187E+02 0.281E+02 0.468E+02 -.182E+02 -.385E+01 -.439E+01 -.436E+00 -.328E-03 -.374E-03 -.546E-04
0.607E+02 0.204E+02 -.200E+02 -.643E+02 -.215E+02 0.243E+02 0.361E+01 0.111E+01 -.437E+01 -.193E-03 -.214E-03 -.312E-03
0.564E+02 0.469E+02 -.274E+01 -.603E+02 -.511E+02 0.220E+01 0.393E+01 0.427E+01 0.544E+00 -.778E-04 -.798E-04 -.291E-03
-.348E+02 0.258E+02 0.195E+02 0.384E+02 -.301E+02 -.213E+02 -.362E+01 0.431E+01 0.181E+01 0.126E-03 -.103E-03 -.884E-04
-.640E+02 -.489E+01 -.142E+01 0.699E+02 0.508E+01 0.199E+01 -.584E+01 -.194E+00 -.580E+00 0.807E-04 -.229E-03 -.467E-04
0.288E+02 -.350E+02 -.115E+02 -.322E+02 0.392E+02 0.138E+02 0.335E+01 -.420E+01 -.229E+01 -.295E-03 -.572E-04 -.116E-03
0.441E+02 0.110E+01 0.174E+02 -.499E+02 -.192E+01 -.174E+02 0.579E+01 0.826E+00 0.240E-01 -.184E-03 0.282E-04 -.146E-03
0.398E+02 -.228E+02 0.234E+01 -.439E+02 0.261E+02 -.490E+01 0.415E+01 -.335E+01 0.255E+01 -.416E-04 0.260E-04 -.343E-04
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.426E+01 0.330E+01 -.252E+01 0.886E-04 -.621E-05 -.206E-04
-.226E+01 0.380E+02 -.615E+02 0.237E+01 -.425E+02 0.655E+02 -.112E+00 0.451E+01 -.395E+01 0.145E-03 0.362E-04 -.129E-03
-.430E+02 0.233E+02 -.558E+02 0.470E+02 -.236E+02 0.600E+02 -.406E+01 0.248E+00 -.417E+01 0.104E-03 0.188E-03 -.249E-03
0.322E+02 -.249E+02 0.331E+02 -.325E+02 0.295E+02 -.368E+02 0.266E+00 -.470E+01 0.370E+01 0.127E-03 -.542E-04 0.516E-04
0.403E+02 -.270E+02 0.350E+02 -.446E+02 0.276E+02 -.389E+02 0.435E+01 -.574E+00 0.395E+01 0.251E-03 -.592E-04 0.589E-04
-.561E+02 0.215E+01 0.158E+02 0.605E+02 -.354E+01 -.195E+02 -.434E+01 0.138E+01 0.370E+01 -.419E-03 -.119E-03 0.138E-03
-.710E+02 -.912E+01 -.117E+02 0.766E+02 0.933E+01 0.133E+02 -.561E+01 -.208E+00 -.167E+01 -.300E-03 -.172E-03 0.530E-04
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.303E+02 0.268E+02 0.431E+01 -.158E+01 -.356E+01 0.259E-03 -.684E-04 -.757E-04
0.751E+02 -.191E+01 0.977E+01 -.807E+02 0.153E+01 -.114E+02 0.560E+01 0.374E+00 0.167E+01 0.377E-03 -.118E-03 -.221E-03
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.304E+02 -.470E+01 -.361E+01 0.264E+00 -.135E-03 0.143E-03 -.113E-03
0.484E+02 0.329E+02 -.624E+01 -.531E+02 -.365E+02 0.648E+01 0.468E+01 0.362E+01 -.245E+00 -.712E-04 -.704E-04 0.126E-03
0.654E+02 0.181E+02 0.124E+02 -.695E+02 -.203E+02 -.161E+02 0.417E+01 0.219E+01 0.375E+01 0.160E-03 -.834E-04 0.435E-05
0.653E+02 0.122E+02 -.873E+01 -.708E+02 -.124E+02 0.103E+02 0.557E+01 0.222E+00 -.155E+01 0.234E-03 0.428E-04 -.120E-03
-.622E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.533E+02 -.403E+01 -.168E+01 -.383E+01 0.302E-03 0.654E-04 0.139E-03
-.711E+02 -.815E+01 -.314E+02 0.768E+02 0.789E+01 0.301E+02 -.576E+01 0.257E+00 0.133E+01 -.181E-04 0.109E-05 0.240E-04
0.120E+02 -.687E+01 0.421E+02 -.113E+02 0.715E+01 -.480E+02 -.715E+00 -.278E+00 0.589E+01 0.158E-03 0.248E-04 0.108E-03
0.484E+02 -.341E+02 0.471E+02 -.523E+02 0.369E+02 -.504E+02 0.386E+01 -.284E+01 0.329E+01 0.202E-03 -.402E-04 0.164E-03
-.190E+01 0.146E+02 -.593E+02 0.145E+01 -.144E+02 0.649E+02 0.441E+00 -.227E+00 -.569E+01 0.193E-03 0.520E-04 -.465E-04
-.375E+02 0.287E+02 -.380E+02 0.415E+02 -.314E+02 0.412E+02 -.399E+01 0.267E+01 -.317E+01 0.224E-03 0.630E-04 0.257E-03
-.403E+02 -.251E+02 -.962E+01 0.450E+02 0.286E+02 0.972E+01 -.473E+01 -.360E+01 -.103E+00 0.276E-03 0.210E-03 -.831E-04
0.556E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.336E+01 0.105E+00 -.166E-03 0.141E-03 -.876E-04
0.414E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 -.889E-04 0.316E-04 0.184E-04
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.282E-01 0.821E+00 -.378E-04 -.429E-04 0.104E-03
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.371E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 -.637E-04 0.253E-03 0.122E-03
-.680E+02 -.666E+01 -.524E+02 0.737E+02 0.598E+01 0.540E+02 -.576E+01 0.692E+00 -.153E+01 0.138E-03 0.113E-03 0.147E-03
0.593E+01 -.262E+02 -.578E+02 -.761E+01 0.278E+02 0.630E+02 0.168E+01 -.165E+01 -.518E+01 -.155E-03 0.948E-04 -.879E-04
0.732E+02 0.113E+02 -.349E+00 -.789E+02 -.121E+02 0.150E+01 0.573E+01 0.806E+00 -.116E+01 0.122E-04 -.400E-04 -.238E-04
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 -.156E-03 -.108E-03 -.890E-04
-.409E+02 -.188E+02 0.140E+02 0.467E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.992E+00 -.416E-03 -.124E-03 0.771E-04
-.404E+02 0.217E+02 0.635E+02 0.427E+02 -.230E+02 -.688E+02 -.230E+01 0.136E+01 0.526E+01 0.958E-04 -.445E-04 0.412E-04
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.493E-04 0.210E-03 -.676E-04
0.229E+02 0.499E+02 0.552E+02 -.229E+02 -.549E+02 -.582E+02 0.664E-01 0.503E+01 0.301E+01 -.397E-04 -.372E-03 -.107E-03
0.382E+02 0.217E+02 0.614E+02 -.418E+02 -.223E+02 -.660E+02 0.355E+01 0.627E+00 0.462E+01 -.828E-04 -.333E-03 -.167E-03
-.170E+00 -.461E+02 -.373E+02 0.732E-01 0.512E+02 0.402E+02 0.979E-01 -.506E+01 -.296E+01 0.153E-03 -.493E-04 0.840E-04
-.277E+02 -.339E+02 -.468E+02 0.310E+02 0.344E+02 0.515E+02 -.335E+01 -.487E+00 -.477E+01 0.361E-04 -.138E-03 0.264E-04
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.139E+01 -.534E+01 -.274E-03 0.218E-03 0.178E-03
0.438E+02 -.296E+02 -.179E+02 -.486E+02 0.327E+02 0.184E+02 0.482E+01 -.311E+01 -.431E+00 -.800E-04 0.115E-03 0.936E-04
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.278E+02 -.298E+02 -.220E+01 0.153E+01 0.508E+01 0.261E-03 -.468E-04 -.127E-03
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.481E+00 0.395E-03 -.123E-03 -.167E-03
0.558E+02 0.254E+01 0.320E+02 -.613E+02 -.440E+01 -.363E+02 0.555E+01 0.186E+01 0.433E+01 -.198E-03 -.301E-04 -.117E-04
0.934E+01 -.177E+02 0.173E+02 -.123E+02 0.195E+02 -.221E+02 0.293E+01 -.180E+01 0.486E+01 -.171E-03 0.923E-04 -.678E-04
-----------------------------------------------------------------------------------------------
0.872E+01 0.498E+01 0.607E+02 0.126E-11 0.824E-12 -.192E-12 -.872E+01 -.502E+01 -.606E+02 -.974E-02 -.140E-01 -.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60990 6.01555 11.89075 0.004684 -0.015349 0.012932
0.30169 6.71722 12.49328 0.002017 0.003624 0.004176
0.38663 7.99196 11.91558 -0.003184 0.007916 -0.005767
12.77879 8.10439 10.88319 -0.002491 0.006782 -0.010520
1.30743 8.93833 12.35126 -0.003329 -0.003637 -0.001559
2.12008 8.52501 13.40005 -0.010321 -0.012011 -0.008049
2.04651 7.20886 0.49176 -0.006714 -0.014401 0.002650
1.14177 6.25310 0.04438 0.000661 -0.001449 0.000549
2.89390 7.18261 1.71116 0.001261 -0.004009 0.010778
3.01306 9.32370 0.76962 -0.001756 0.005797 -0.002982
3.65361 9.08264 3.13811 0.009366 0.002514 0.010220
4.59212 10.10342 3.27502 -0.000506 -0.000169 0.000310
4.68132 10.82082 4.46948 -0.006940 -0.008060 -0.004572
3.82431 10.49628 5.51925 0.003999 -0.001294 -0.006581
2.89188 9.45829 5.39119 -0.000280 0.004007 0.003037
2.80678 8.75148 4.20538 -0.001718 -0.000086 -0.003591
4.47056 12.30069 7.04083 -0.000651 0.000921 0.002982
5.85857 12.40281 7.07818 0.007129 -0.000591 -0.000414
6.43851 0.05694 7.62910 0.004152 0.004242 -0.001695
5.62735 1.06218 8.15736 0.005220 0.000426 0.007389
4.23510 0.96703 8.07791 -0.000231 0.010699 0.006651
3.66290 13.31954 7.53330 -0.008284 0.002557 0.001407
7.18005 2.08492 9.85801 -0.003973 -0.001873 0.002515
7.30131 3.45599 10.42541 0.005619 0.000783 0.007714
6.34261 4.26983 9.81415 -0.002033 0.010158 0.004184
5.65490 3.47155 8.77705 0.004380 0.004060 -0.003237
6.13844 5.60093 10.16580 0.003919 -0.003474 0.000945
7.01254 6.08413 11.13157 -0.002693 0.000440 -0.007100
7.99141 5.27792 11.71773 0.007223 -0.004113 0.002788
8.16068 3.93300 11.40912 -0.005855 0.000602 0.000772
8.84489 6.13182 12.57109 0.007523 -0.000690 0.004863
7.20541 7.47686 11.61671 -0.003584 0.010557 -0.004038
9.26459 8.59036 12.56824 0.003423 -0.001185 -0.001724
10.26273 8.49721 0.07675 -0.002834 0.003474 -0.001877
11.25261 9.47024 0.11342 -0.002477 0.006526 -0.002280
11.22611 10.56048 12.67729 0.002504 -0.002899 -0.000557
10.19600 10.66449 11.74223 0.004945 -0.003676 0.005660
9.21707 9.67779 11.68081 0.007881 -0.008681 0.003898
12.58135 11.96880 0.46180 0.008285 0.006184 0.002329
0.45011 12.10252 0.83776 0.002596 -0.006034 0.005149
0.76922 12.50396 2.14107 -0.000676 -0.001186 0.000855
13.20962 12.80639 3.03274 -0.003971 0.005292 -0.002821
11.87584 12.78124 2.60171 0.002731 0.000892 0.001618
11.55679 12.34888 1.33065 -0.003662 -0.003562 0.004431
12.55415 12.33632 5.32844 0.002129 -0.000693 0.001054
12.60734 13.05611 6.60595 0.012263 -0.000811 0.001452
0.19244 0.50322 6.50568 0.011575 -0.001968 -0.001187
0.67735 0.54829 5.08090 0.001882 0.003690 0.001364
0.61575 1.19219 7.64010 0.003509 -0.004072 -0.003696
13.32005 0.98846 8.79169 -0.003864 -0.004119 0.003655
12.15444 0.22788 8.76702 -0.017052 -0.004299 -0.001632
11.78577 12.91677 7.71251 -0.001104 -0.000570 -0.001112
11.45716 0.33670 10.05993 -0.010542 -0.003835 0.011989
0.05180 1.51092 10.20857 -0.003833 0.012511 0.003689
11.92071 1.49881 12.22131 -0.002429 -0.005969 -0.000303
10.57032 1.51374 12.61866 -0.001347 0.001103 0.002776
10.20420 1.93112 0.41563 -0.007196 0.003041 -0.003332
11.17421 2.39950 1.30312 0.002466 0.001839 -0.003719
12.52018 2.36115 0.93061 0.002649 -0.001111 -0.003774
12.89401 1.91963 13.14717 0.002718 -0.002650 -0.002518
9.77972 3.39806 3.06577 -0.005979 0.002530 -0.004242
8.82634 4.04107 2.26855 -0.001837 -0.003198 0.004395
7.76382 4.72520 2.86631 0.000173 -0.003653 0.003399
7.64083 4.76863 4.25351 0.004077 0.003276 -0.003890
8.58916 4.10795 5.04789 -0.002501 0.000744 -0.002064
9.64720 3.42307 4.46278 0.000774 -0.002128 -0.003662
5.40560 5.39531 5.42031 -0.006418 -0.001583 -0.005224
5.13124 6.53567 6.36931 -0.001985 0.004282 0.000635
6.24211 7.38763 6.36217 0.003063 0.006095 0.000573
7.18592 6.89866 5.33529 0.002007 -0.009446 -0.004873
6.39049 8.46769 7.22924 -0.005204 -0.000617 -0.001950
5.32082 8.67766 8.08716 -0.004271 -0.003845 -0.000346
4.16547 7.89457 8.04592 -0.001189 -0.014156 -0.007531
4.03817 6.79147 7.19809 -0.005665 0.002084 0.003475
3.16491 8.51815 8.95780 0.000362 -0.007939 -0.004827
5.12391 9.77768 9.06149 -0.002478 -0.015504 -0.009440
3.06173 10.80582 10.03280 -0.006577 0.002399 0.007533
1.69810 10.96192 9.76232 -0.005588 0.001969 0.001046
1.03023 12.12967 10.12140 -0.006398 0.000010 -0.001016
1.73505 13.20644 10.66699 -0.000825 -0.000960 0.001412
3.06562 13.00751 11.05045 -0.000763 0.001631 0.001544
3.72134 11.81111 10.76032 0.002382 0.003504 0.005019
1.49946 3.66374 10.06019 0.005551 -0.003189 -0.013574
0.10043 3.08538 10.21759 0.001438 -0.001640 0.008459
12.57171 3.60977 9.23284 0.004115 0.003647 -0.002174
12.96721 4.31693 8.14901 -0.003619 0.007096 0.001340
0.90444 4.54247 7.86806 0.009959 0.001345 -0.004002
1.86354 4.20231 8.75908 -0.007943 0.002233 -0.001965
11.08310 5.88242 7.94368 0.000671 -0.011084 0.020326
10.87480 7.00897 7.03065 0.001084 -0.001377 0.007695
11.51560 6.72376 5.81594 -0.003927 0.005461 0.013924
12.30004 5.47636 5.99834 -0.008848 0.007045 0.000109
11.38976 7.55271 4.70432 0.000166 -0.001440 -0.004926
10.63519 8.70042 4.92534 -0.003140 0.003614 0.000017
10.11572 9.03158 6.17910 0.001643 -0.003904 -0.012869
10.19420 8.19213 7.27733 -0.002381 -0.000590 0.006008
9.33735 10.27939 6.05880 0.012731 -0.014863 -0.010186
10.10070 9.68539 3.94985 -0.007588 0.002306 -0.002423
8.61561 11.71162 4.17823 0.002784 0.007202 -0.000518
7.81859 11.60021 3.03509 0.002212 -0.005879 0.000654
7.02453 12.67197 2.62753 -0.007798 -0.005494 -0.008665
7.03085 0.38786 3.34057 0.000267 0.008107 0.004364
7.87223 0.51269 4.45113 0.002149 -0.003156 0.007441
8.66517 12.92174 4.88171 0.001671 0.008175 0.008148
5.58053 1.74170 1.94572 -0.000210 0.004002 0.001261
4.39247 2.47003 2.05151 0.000847 0.005801 -0.001699
3.74810 2.87680 0.88618 -0.003325 0.000623 0.009434
4.26819 2.58373 13.10118 -0.008627 0.003552 0.004725
5.45234 1.85228 13.02020 0.001140 -0.005176 -0.008635
6.12882 1.42156 0.70178 0.005597 -0.001619 -0.001542
12.06795 6.90730 10.97523 0.010564 0.000913 0.004407
3.39219 8.50189 1.86631 -0.000766 -0.000342 0.005361
6.18665 2.17125 8.84760 -0.002212 0.006900 0.001559
8.40697 7.46873 12.36997 0.004360 0.010762 -0.006373
13.38862 13.02753 4.43092 -0.004714 -0.004580 -0.002491
12.28299 1.07502 10.90721 0.005075 0.009549 0.005195
6.71829 5.64684 4.91419 0.002441 -0.004434 -0.003972
3.76652 9.68456 9.49581 -0.006880 -0.004186 0.000399
12.04545 5.04342 7.34420 -0.004531 -0.000522 0.012887
9.31145 10.59435 4.69649 -0.003504 -0.002399 -0.006078
3.78759 11.12850 6.73695 0.000547 0.002510 0.011953
12.18983 4.89121 12.13256 0.000578 -0.005576 0.004050
12.53543 9.01014 10.09842 -0.007138 0.008085 -0.010585
3.09288 6.25531 2.48082 0.000022 -0.008323 0.009741
3.32086 10.49632 0.62525 0.002384 -0.000821 0.003823
12.25632 11.50456 12.67693 0.007580 0.008639 0.006145
7.75803 1.06911 10.20376 -0.002597 0.000180 0.005270
4.79832 3.84688 7.98791 0.010030 0.000489 -0.000042
9.76424 5.77096 13.28833 0.003787 -0.004590 0.001080
6.49237 8.44662 11.40669 -0.001421 0.006264 -0.007263
10.92553 2.78182 2.61406 0.004588 -0.004115 -0.003055
11.94364 11.30209 5.09251 0.004760 0.008075 -0.004715
1.51076 1.27853 4.57688 0.000239 -0.001314 0.001464
10.34333 13.35190 10.33905 -0.003835 -0.007316 0.002215
2.26442 3.74183 11.02807 -0.006999 -0.003705 -0.005905
1.23494 1.02382 10.84618 0.001337 -0.000803 0.000601
4.70390 4.44950 5.12819 0.004782 0.003163 0.000212
8.18212 7.45774 4.89799 0.013002 -0.000508 -0.008606
2.02673 8.11699 9.17194 -0.004718 0.001523 0.004732
5.93656 10.61786 9.40059 -0.007068 -0.001723 -0.002940
6.20371 1.46002 3.14823 0.007790 -0.002199 0.004075
10.53755 5.67839 9.02705 0.000532 0.002442 -0.007327
13.04742 4.91361 5.21776 -0.002286 -0.004568 -0.000237
8.78031 10.89442 6.96491 0.003527 -0.003169 -0.001362
10.23976 9.70560 2.74168 -0.004637 0.004950 0.002615
1.34800 9.94645 11.94407 -0.006398 -0.012942 -0.003636
1.04767 5.26624 0.49863 0.004552 0.008424 0.008044
5.22838 10.36437 2.43200 0.006492 0.010054 0.008045
5.39597 11.63642 4.56163 -0.000762 0.004931 0.003048
2.21531 9.24498 6.21959 0.002089 0.009257 -0.006959
2.06576 7.95958 4.09447 0.001532 0.017941 0.003043
6.50390 11.60005 6.72979 0.006302 -0.011931 -0.003664
7.52157 0.11212 7.72495 0.005778 -0.003000 -0.006345
3.61039 1.74568 8.50953 -0.001888 -0.004056 -0.004628
2.58593 13.17550 7.52505 -0.013504 0.001595 -0.000765
5.37644 6.21958 9.69430 0.006385 -0.000098 -0.002029
8.93725 3.32404 11.87201 -0.000314 0.003167 0.002101
10.28119 7.68468 0.79523 0.002315 0.011976 0.002457
12.02416 9.42406 0.88064 -0.002793 0.005397 -0.005423
10.15478 11.51435 11.06340 0.009286 -0.006818 0.002611
8.41983 9.76469 10.94328 0.007835 0.003342 -0.001626
1.24802 11.84285 0.14263 0.008150 -0.004778 -0.007267
1.81175 12.54036 2.45905 -0.001352 -0.005551 -0.002478
11.07872 13.07863 3.28266 -0.000911 -0.003468 -0.004697
10.51750 12.28058 1.01323 -0.005548 -0.001050 -0.001219
1.48131 1.85220 7.60816 0.004512 -0.005756 -0.003812
10.92369 12.24844 7.74715 -0.010011 0.002368 -0.003885
9.80351 1.13802 11.94355 0.002009 0.000795 -0.003469
9.15585 1.89464 0.71055 -0.002205 -0.003524 -0.006258
13.27923 2.68092 1.64649 -0.003777 -0.002420 0.001164
0.48171 1.87782 12.89377 0.000551 0.000859 0.008035
8.94878 4.07436 1.18942 0.002859 0.001559 -0.002155
7.04406 5.26125 2.24608 -0.004565 -0.004106 -0.008639
8.50446 4.15500 6.13623 -0.000184 0.001002 -0.006470
10.39919 2.91830 5.07145 -0.001150 0.006260 -0.001820
7.26501 9.11787 7.23932 0.001485 -0.004237 -0.005789
3.14113 6.17647 7.17990 -0.002033 -0.000554 -0.001699
1.12278 10.16239 9.30291 -0.006661 0.003471 -0.001931
13.43128 12.15415 9.96329 -0.003780 0.001582 -0.002356
3.59695 0.33607 11.53397 -0.002455 0.006057 0.003714
4.76138 11.68782 11.04931 0.001871 0.008909 0.006863
13.24395 3.38305 11.22954 -0.000712 -0.000726 -0.013652
11.51595 3.44225 9.44128 0.000692 0.003328 -0.002783
1.17439 5.02047 6.92612 0.000300 -0.004423 -0.009374
2.91520 4.42087 8.57868 -0.001512 -0.005332 -0.007936
11.81924 7.30306 3.73354 -0.004520 0.007341 -0.003469
9.74421 8.43602 8.24001 0.004677 -0.008514 0.005948
7.79463 10.66263 2.48049 -0.001442 -0.006408 0.003581
6.36592 12.55754 1.76824 -0.001373 -0.000823 -0.007774
7.86000 1.44810 5.00638 0.000939 0.009134 -0.001279
9.29830 13.01466 5.76143 0.004023 0.001074 0.012194
4.00669 2.72230 3.04027 0.006653 0.002321 0.004739
2.83046 3.46171 0.96359 -0.007274 0.001593 0.002425
5.86743 1.57177 12.05215 0.001060 -0.006533 -0.003082
7.06638 0.87292 0.62280 -0.002451 -0.001186 0.003904
11.28719 6.65196 10.36166 0.008225 -0.001700 0.003093
3.74561 2.90367 12.20212 -0.000570 -0.001456 -0.000314
-----------------------------------------------------------------------------------
total drift: -0.013120 -0.053528 0.037296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4950730989 eV
energy without entropy= -1428.5439576030 energy(sigma->0) = -1428.51136793
d Force = 0.3749735E-03[ 0.214E-03, 0.536E-03] d Energy = 0.3735959E-03 0.138E-05
d Force =-0.2417210E+00[-0.242E+00,-0.242E+00] d Ewald =-0.2417207E+00-0.257E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000374 1 .order -0.000375 -0.000536 -0.000214
(g-gl).g = 0.121E-02 g.g = 0.173E-02 gl.gl = 0.190E-02
g(Force) = 0.173E-02 g(Stress)= 0.000E+00 ortho = 0.235E-03
gamma = 0.63668
trial = 0.28554
opt step = 0.47573 (harmonic = 0.47573) maximal distance =0.00228666
next E = -1428.495146 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2999820E-04 (-0.4674173E-02)
number of electron 692.0000049 magnetization
augmentation part 29.5104003 magnetization
free energy = -0.142849510457E+04 energy without entropy= -0.142854394725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.8119193E-04 (-0.1014374E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5103012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9776
0.9776
free energy = -0.142849518576E+04 energy without entropy= -0.142854406144E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.5559414E-05 (-0.2317584E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5103012 magnetization
free energy = -0.142849518020E+04 energy without entropy= -0.142854404236E+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 -57.1257 2 -55.2150 3 -55.2322 4 -57.1455 5 -55.0755
6 -55.2796 7 -55.2973 8 -55.1832 9 -57.2194 10 -57.2401
11 -55.3338 12 -54.4182 13 -54.3008 14 -55.8519 15 -54.3546
16 -54.4710 17 -55.6644 18 -54.2412 19 -54.3398 20 -55.3841
21 -54.3935 22 -54.2298 23 -57.4057 24 -55.5162 25 -55.5137
26 -57.4502 27 -55.4165 28 -55.5225 29 -55.4871 30 -55.3342
31 -57.3828 32 -57.4316 33 -55.3044 34 -54.1094 35 -54.0615
36 -55.4207 37 -53.8711 38 -54.1316 39 -55.5635 40 -54.1284
41 -54.2968 42 -55.2465 43 -54.2571 44 -54.1153 45 -57.2947
46 -55.3199 47 -55.4033 48 -57.2907 49 -55.2708 50 -55.4753
51 -55.2403 52 -55.1859 53 -56.9278 54 -57.4886 55 -55.3659
56 -54.1954 57 -54.2840 58 -55.6932 59 -54.1688 60 -54.2642
61 -55.9739 62 -54.3779 63 -54.5515 64 -55.3958 65 -54.6583
66 -54.5009 67 -57.2064 68 -55.3795 69 -55.3774 70 -57.2675
71 -55.2183 72 -55.3215 73 -55.3677 74 -55.3004 75 -57.3092
76 -57.1608 77 -55.2930 78 -54.1588 79 -54.2126 80 -55.7396
81 -54.1252 82 -54.1722 83 -56.4374 84 -55.0132 85 -55.0103
86 -56.0245 87 -55.1690 88 -54.6054 89 -57.8516 90 -55.5846
91 -55.5913 92 -57.7042 93 -55.3986 94 -55.4262 95 -55.4076
96 -55.3875 97 -57.3348 98 -57.2764 99 -55.4328 100 -54.5293
101 -54.4154 102 -55.8475 103 -54.3000 104 -54.5059 105 -55.4491
106 -53.7773 107 -53.8378 108 -53.6331 109 -53.9658 110 -54.0348
111 -70.2511 112 -70.5971 113 -70.8907 114 -70.8539 115 -70.6768
116 -70.5524 117 -70.5838 118 -70.6804 119 -71.1707 120 -70.7810
121 -77.2429 122 -75.8162 123 -75.7907 124 -75.9213 125 -75.9773
126 -76.8487 127 -76.0785 128 -76.1722 129 -76.1240 130 -76.1347
131 -77.2903 132 -76.0748 133 -75.9257 134 -75.5109 135 -75.7457
136 -77.1808 137 -75.8353 138 -76.0040 139 -75.9969 140 -75.8701
141 -77.1194 142 -76.6754 143 -76.4284 144 -76.0516 145 -75.9690
146 -37.9355 147 -38.0915 148 -37.6054 149 -37.6144 150 -37.7310
151 -37.7432 152 -37.4621 153 -37.4905 154 -37.7304 155 -37.6328
156 -38.3918 157 -38.1974 158 -37.2708 159 -37.3950 160 -36.9437
161 -37.2673 162 -37.3183 163 -37.4075 164 -37.5630 165 -37.4226
166 -38.2689 167 -38.1011 168 -37.2286 169 -37.7054 170 -37.3947
171 -37.4221 172 -37.6132 173 -37.7126 174 -38.0180 175 -37.8489
176 -38.1572 177 -38.2492 178 -37.2565 179 -37.6633 180 -37.3598
181 -37.1868 182 -37.8506 183 -38.0917 184 -38.1717 185 -37.7271
186 -38.3129 187 -38.3493 188 -37.6892 189 -37.7307 190 -37.5871
191 -37.8020 192 -36.8737 193 -37.0343 194 -37.3239 195 -37.5649
196 -39.8302 197 -36.7957
E-fermi : -0.3764 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9668 2.00000
2 -22.6554 2.00000
3 -22.6354 2.00000
4 -22.6059 2.00000
5 -22.5990 2.00000
6 -22.5552 2.00000
7 -22.5477 2.00000
8 -22.5168 2.00000
9 -22.4436 2.00000
10 -22.4220 2.00000
11 -22.3812 2.00000
12 -22.3744 2.00000
13 -22.3354 2.00000
14 -22.2633 2.00000
15 -22.2002 2.00000
16 -22.0820 2.00000
17 -22.0643 2.00000
18 -21.9605 2.00000
19 -21.9110 2.00000
20 -21.8704 2.00000
21 -21.8654 2.00000
22 -21.8408 2.00000
23 -21.7764 2.00000
24 -21.7149 2.00000
25 -21.4825 2.00000
26 -20.2595 2.00000
27 -19.9304 2.00000
28 -19.8666 2.00000
29 -19.8582 2.00000
30 -19.7506 2.00000
31 -19.7117 2.00000
32 -19.7091 2.00000
33 -19.6794 2.00000
34 -19.6379 2.00000
35 -19.3582 2.00000
36 -18.1479 2.00000
37 -18.0804 2.00000
38 -17.9519 2.00000
39 -17.9146 2.00000
40 -17.7271 2.00000
41 -17.2660 2.00000
42 -17.1132 2.00000
43 -17.0955 2.00000
44 -16.9582 2.00000
45 -16.8822 2.00000
46 -16.8239 2.00000
47 -16.7474 2.00000
48 -16.6684 2.00000
49 -16.5697 2.00000
50 -16.3868 2.00000
51 -16.0034 2.00000
52 -15.9339 2.00000
53 -15.8412 2.00000
54 -15.7327 2.00000
55 -15.5993 2.00000
56 -15.3414 2.00000
57 -15.2585 2.00000
58 -15.2296 2.00000
59 -15.0508 2.00000
60 -14.9835 2.00000
61 -14.9674 2.00000
62 -14.7630 2.00000
63 -14.7322 2.00000
64 -14.7033 2.00000
65 -14.4026 2.00000
66 -14.3194 2.00000
67 -14.2708 2.00000
68 -14.1978 2.00000
69 -14.1765 2.00000
70 -14.1537 2.00000
71 -14.0637 2.00000
72 -14.0076 2.00000
73 -13.9648 2.00000
74 -13.9514 2.00000
75 -13.9059 2.00000
76 -13.8467 2.00000
77 -13.6926 2.00000
78 -13.6271 2.00000
79 -13.4712 2.00000
80 -13.3646 2.00000
81 -13.0216 2.00000
82 -12.8997 2.00000
83 -12.8679 2.00000
84 -12.7640 2.00000
85 -12.6400 2.00000
86 -12.5422 2.00000
87 -12.5307 2.00000
88 -12.4847 2.00000
89 -12.4257 2.00000
90 -12.2654 2.00000
91 -12.1517 2.00000
92 -11.9831 2.00000
93 -11.9460 2.00000
94 -11.7170 2.00000
95 -11.6875 2.00000
96 -11.6002 2.00000
97 -11.4426 2.00000
98 -11.4295 2.00000
99 -11.3009 2.00000
100 -11.1870 2.00000
101 -11.1478 2.00000
102 -11.0516 2.00000
103 -11.0224 2.00000
104 -10.9750 2.00000
105 -10.9516 2.00000
106 -10.8776 2.00000
107 -10.8151 2.00000
108 -10.6680 2.00000
109 -10.6278 2.00000
110 -10.5486 2.00000
111 -10.5272 2.00000
112 -10.5065 2.00000
113 -10.3984 2.00000
114 -10.3556 2.00000
115 -10.3139 2.00000
116 -10.2505 2.00000
117 -10.2462 2.00000
118 -10.1805 2.00000
119 -10.1628 2.00000
120 -10.0800 2.00000
121 -10.0350 2.00000
122 -9.9843 2.00000
123 -9.8982 2.00000
124 -9.7783 2.00000
125 -9.6893 2.00000
126 -9.5504 2.00000
127 -9.4501 2.00000
128 -9.3955 2.00000
129 -9.3068 2.00000
130 -9.1961 2.00000
131 -9.1531 2.00000
132 -9.0961 2.00000
133 -9.0743 2.00000
134 -9.0210 2.00000
135 -8.9284 2.00000
136 -8.8397 2.00000
137 -8.7950 2.00000
138 -8.7799 2.00000
139 -8.7646 2.00000
140 -8.6858 2.00000
141 -8.6743 2.00000
142 -8.4435 2.00000
143 -8.3799 2.00000
144 -8.3272 2.00000
145 -8.2627 2.00000
146 -8.1225 2.00000
147 -8.0848 2.00000
148 -8.0575 2.00000
149 -7.9940 2.00000
150 -7.8836 2.00000
151 -7.8415 2.00000
152 -7.8233 2.00000
153 -7.7737 2.00000
154 -7.7623 2.00000
155 -7.6902 2.00000
156 -7.6476 2.00000
157 -7.6039 2.00000
158 -7.5529 2.00000
159 -7.5099 2.00000
160 -7.4040 2.00000
161 -7.3681 2.00000
162 -7.3206 2.00000
163 -7.2790 2.00000
164 -7.1924 2.00000
165 -7.1730 2.00000
166 -7.1365 2.00000
167 -7.1174 2.00000
168 -7.0990 2.00000
169 -7.0943 2.00000
170 -7.0796 2.00000
171 -7.0304 2.00000
172 -7.0088 2.00000
173 -6.9965 2.00000
174 -6.9797 2.00000
175 -6.9409 2.00000
176 -6.9128 2.00000
177 -6.8886 2.00000
178 -6.8656 2.00000
179 -6.8314 2.00000
180 -6.8001 2.00000
181 -6.7899 2.00000
182 -6.7715 2.00000
183 -6.7239 2.00000
184 -6.7180 2.00000
185 -6.6658 2.00000
186 -6.6644 2.00000
187 -6.6374 2.00000
188 -6.6158 2.00000
189 -6.5662 2.00000
190 -6.5501 2.00000
191 -6.5007 2.00000
192 -6.4550 2.00000
193 -6.4362 2.00000
194 -6.4159 2.00000
195 -6.3743 2.00000
196 -6.3563 2.00000
197 -6.3534 2.00000
198 -6.3327 2.00000
199 -6.3134 2.00000
200 -6.2699 2.00000
201 -6.2477 2.00000
202 -6.2036 2.00000
203 -6.1720 2.00000
204 -6.1582 2.00000
205 -6.1234 2.00000
206 -6.1013 2.00000
207 -6.0837 2.00000
208 -6.0746 2.00000
209 -6.0280 2.00000
210 -6.0025 2.00000
211 -5.9822 2.00000
212 -5.9724 2.00000
213 -5.9272 2.00000
214 -5.9190 2.00000
215 -5.8934 2.00000
216 -5.8831 2.00000
217 -5.8682 2.00000
218 -5.8448 2.00000
219 -5.8267 2.00000
220 -5.8028 2.00000
221 -5.7752 2.00000
222 -5.7472 2.00000
223 -5.7298 2.00000
224 -5.6893 2.00000
225 -5.6673 2.00000
226 -5.6583 2.00000
227 -5.6144 2.00000
228 -5.5927 2.00000
229 -5.5532 2.00000
230 -5.5280 2.00000
231 -5.5078 2.00000
232 -5.4945 2.00000
233 -5.4930 2.00000
234 -5.4389 2.00000
235 -5.4280 2.00000
236 -5.3775 2.00000
237 -5.3543 2.00000
238 -5.3342 2.00000
239 -5.3023 2.00000
240 -5.2840 2.00000
241 -5.2603 2.00000
242 -5.2320 2.00000
243 -5.2177 2.00000
244 -5.1832 2.00000
245 -5.1635 2.00000
246 -5.1531 2.00000
247 -5.0958 2.00000
248 -5.0795 2.00000
249 -5.0688 2.00000
250 -5.0546 2.00000
251 -5.0344 2.00000
252 -4.9867 2.00000
253 -4.9564 2.00000
254 -4.9409 2.00000
255 -4.9135 2.00000
256 -4.8943 2.00000
257 -4.8295 2.00000
258 -4.8178 2.00000
259 -4.7932 2.00000
260 -4.7594 2.00000
261 -4.7446 2.00000
262 -4.7122 2.00000
263 -4.6695 2.00000
264 -4.6167 2.00000
265 -4.6062 2.00000
266 -4.5391 2.00000
267 -4.4662 2.00000
268 -4.3726 2.00000
269 -4.3216 2.00000
270 -4.2918 2.00000
271 -4.2697 2.00000
272 -4.1233 2.00000
273 -4.1188 2.00000
274 -4.0871 2.00000
275 -4.0586 2.00000
276 -3.9692 2.00000
277 -3.9658 2.00000
278 -3.8460 2.00000
279 -3.7902 2.00000
280 -3.6837 2.00000
281 -3.5817 2.00000
282 -3.5399 2.00000
283 -3.4278 2.00000
284 -3.4201 2.00000
285 -3.3967 2.00000
286 -3.3853 2.00000
287 -3.2497 2.00000
288 -3.1133 2.00000
289 -3.0380 2.00000
290 -2.9646 2.00000
291 -2.9131 2.00000
292 -2.8829 2.00000
293 -2.8489 2.00000
294 -2.8459 2.00000
295 -2.8264 2.00000
296 -2.7900 2.00000
297 -2.7600 2.00000
298 -2.7295 2.00000
299 -2.7183 2.00000
300 -2.6580 2.00000
301 -2.6116 2.00000
302 -2.6040 2.00000
303 -2.5774 2.00000
304 -2.5377 2.00000
305 -2.4916 2.00000
306 -2.4707 2.00000
307 -2.4515 2.00000
308 -2.3693 2.00000
309 -2.3546 2.00000
310 -2.3481 2.00000
311 -2.3320 2.00000
312 -2.2980 2.00000
313 -2.2785 2.00000
314 -2.2670 2.00000
315 -2.2113 2.00000
316 -2.1958 2.00000
317 -2.1645 2.00000
318 -2.0540 2.00000
319 -1.9672 2.00000
320 -1.9164 2.00000
321 -1.8738 2.00000
322 -1.8392 2.00000
323 -1.8276 2.00000
324 -1.7945 2.00000
325 -1.7832 2.00000
326 -1.7688 2.00000
327 -1.7522 2.00000
328 -1.7200 2.00000
329 -1.6643 2.00000
330 -1.6231 2.00000
331 -1.6168 2.00000
332 -1.5391 2.00000
333 -1.5282 2.00000
334 -1.4829 2.00000
335 -1.4759 2.00000
336 -1.4449 2.00000
337 -1.4303 2.00000
338 -1.3912 2.00000
339 -1.3707 2.00000
340 -1.2981 2.00000
341 -1.1867 2.00000
342 -0.8745 2.00242
343 -0.7009 2.04408
344 -0.6292 2.07047
345 -0.5341 1.97392
346 -0.5134 1.90911
347 0.5085 -0.00000
348 0.6125 -0.00000
349 0.8109 -0.00000
350 0.8699 -0.00000
351 1.0460 -0.00000
352 1.1719 -0.00000
353 1.6267 -0.00000
354 1.6463 -0.00000
355 1.7959 -0.00000
356 1.8185 -0.00000
357 1.8686 -0.00000
358 1.9359 -0.00000
359 1.9514 -0.00000
360 2.1385 -0.00000
361 2.2020 -0.00000
362 2.7047 -0.00000
363 2.9411 -0.00000
364 3.0390 -0.00000
365 3.0499 -0.00000
366 3.1041 -0.00000
367 3.1930 -0.00000
368 3.2158 -0.00000
369 3.2486 -0.00000
370 3.3298 -0.00000
371 3.3444 -0.00000
372 3.3824 -0.00000
373 3.4092 -0.00000
374 3.5017 -0.00000
375 3.5729 -0.00000
376 3.5753 -0.00000
377 3.6159 -0.00000
378 3.6375 -0.00000
379 3.7155 -0.00000
380 3.8014 -0.00000
381 3.8393 -0.00000
382 4.0168 -0.00000
383 4.0979 -0.00000
384 4.2008 -0.00000
385 4.4263 -0.00000
386 4.5924 -0.00000
387 4.6259 -0.00000
388 4.6578 -0.00000
389 4.6815 -0.00000
390 4.6983 -0.00000
391 4.7511 -0.00000
392 4.7838 -0.00000
393 4.8268 -0.00000
394 4.8491 -0.00000
395 4.8963 -0.00000
396 4.9647 0.00000
397 4.9838 0.00000
398 5.0137 0.00000
399 5.0340 0.00000
400 5.0578 0.00000
401 5.0743 0.00000
402 5.1227 0.00000
403 5.1317 0.00000
404 5.1635 0.00000
405 5.2466 0.00000
406 5.2752 0.00000
407 5.4048 0.00000
408 5.4502 0.00000
409 5.4991 0.00000
410 5.5620 0.00000
411 5.6361 0.00000
412 5.7005 0.00000
413 5.7405 0.00000
414 5.8323 0.00000
415 5.9070 0.00000
416 5.9769 0.00000
417 6.0207 0.00000
418 6.1134 0.00000
419 6.1827 0.00000
420 6.2071 0.00000
421 6.2513 0.00000
422 6.3091 0.00000
423 6.3578 0.00000
424 6.3935 0.00000
425 6.4032 0.00000
426 6.4609 0.00000
427 6.5473 0.00000
428 6.5963 0.00000
429 6.6275 0.00000
430 6.7067 0.00000
431 6.7305 0.00000
432 6.7484 0.00000
433 6.7616 0.00000
434 6.8121 0.00000
435 6.8213 0.00000
436 6.8813 0.00000
437 6.9154 0.00000
438 6.9457 0.00000
439 6.9675 0.00000
440 7.0270 0.00000
441 7.0339 0.00000
442 7.0627 0.00000
443 7.1075 0.00000
444 7.1658 0.00000
445 7.1751 0.00000
446 7.2076 0.00000
447 7.2269 0.00000
448 7.2579 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.452 -0.032 -0.312 -0.105 -0.004 -0.069
-4.356 2.232 0.286 0.053 0.239 0.067 0.003 0.045
-0.452 0.286 1.888 -0.198 0.246 0.204 -0.039 0.035
-0.032 0.053 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.312 0.239 0.246 0.209 1.525 0.034 0.028 0.130
-0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3805.25022 69.09846 -2985.52768 -199.90642 2296.17445 1133.40885
Hartree 6005.74675 9644.39921 6508.45345 -320.80898 1169.31503 216.38846
E(xc) -2772.64544 -2774.53746 -2772.24730 0.98495 5.90874 4.91298
Local -10835.47012-18440.96327-12215.06075 547.31922 -3391.98672 -1269.61784
n-local -1260.03812 -1258.83788 -1258.09290 -8.10195 -0.00529 -5.21054
augment 137.05121 139.36645 140.80496 -0.36661 2.27813 0.23626
Kinetic 11611.04206 11705.48079 11662.51687 -17.59743 -83.67200 -75.77049
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2647982 -15.6946115 -18.8542579 1.5227739 -1.9876603 4.3476861
in kB -12.6270958 -10.2870199 -12.3580075 0.9981009 -1.3028103 2.8496872
external PRESSURE = -11.7573744 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.134E+02 -.766E+02 0.528E+02 0.146E+02 0.789E+02 -.353E+01 -.115E+01 -.227E+01 -.275E-03 0.129E-03 -.137E-03
-.559E+02 0.707E+02 -.959E+02 0.565E+02 -.714E+02 0.965E+02 -.519E+00 0.667E+00 -.584E+00 0.164E-02 0.744E-03 -.688E-03
-.518E+02 -.250E+02 -.192E+02 0.524E+02 0.260E+02 0.190E+02 -.609E+00 -.105E+01 0.196E+00 -.392E-03 -.363E-03 -.903E-03
-.291E+02 -.291E+01 -.409E+01 0.326E+02 0.375E+01 0.674E+01 -.356E+01 -.842E+00 -.266E+01 -.271E-03 -.501E-03 0.579E-04
-.542E+02 -.756E+02 -.458E+01 0.543E+02 0.789E+02 0.290E+01 -.156E+00 -.340E+01 0.168E+01 0.352E-03 -.827E-03 0.518E-04
-.596E+02 -.742E+01 0.256E+01 0.591E+02 0.789E+01 -.371E+01 0.523E+00 -.489E+00 0.114E+01 0.238E-03 -.160E-02 -.407E-03
-.399E+02 0.109E+03 -.429E+02 0.394E+02 -.111E+03 0.426E+02 0.448E+00 0.107E+01 0.280E+00 0.132E-02 0.150E-03 -.161E-02
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.125E+03 0.248E+00 0.293E+01 -.119E+01 0.170E-02 0.689E-03 -.237E-02
-.961E+01 0.697E+02 0.275E+02 0.710E+01 -.706E+02 -.310E+02 0.251E+01 0.814E+00 0.348E+01 0.214E-02 -.968E-03 -.134E-02
-.448E+02 0.231E+02 0.225E+02 0.419E+02 -.251E+02 -.253E+02 0.288E+01 0.195E+01 0.287E+01 0.366E-03 -.683E-03 -.159E-03
-.327E+02 0.228E+02 0.857E+01 0.340E+02 -.203E+02 -.302E+01 -.130E+01 -.254E+01 -.555E+01 0.204E-03 -.314E-02 -.805E-03
-.976E+02 -.431E+02 0.117E+03 0.992E+02 0.438E+02 -.118E+03 -.153E+01 -.676E+00 0.128E+01 0.110E-02 -.126E-02 0.410E-03
-.614E+02 -.898E+02 0.924E+02 0.634E+02 0.912E+02 -.930E+02 -.197E+01 -.146E+01 0.601E+00 -.204E-03 -.234E-02 0.797E-03
0.357E+02 -.381E+01 0.101E+03 -.358E+02 0.560E+00 -.108E+03 0.120E+00 0.326E+01 0.674E+01 0.139E-02 -.107E-02 0.880E-03
0.147E+03 0.600E+02 -.540E+01 -.148E+03 -.606E+02 0.646E+01 0.135E+01 0.605E+00 -.105E+01 0.567E-03 -.481E-02 0.834E-03
0.129E+03 0.993E+02 0.454E+01 -.131E+03 -.100E+03 -.451E+01 0.147E+01 0.904E+00 -.227E-01 -.142E-03 -.528E-02 0.101E-02
-.137E+02 -.722E+02 0.717E+02 0.173E+02 0.788E+02 -.700E+02 -.363E+01 -.655E+01 -.172E+01 0.156E-03 -.189E-02 -.384E-03
-.104E+03 0.962E+01 0.630E+02 0.106E+03 -.113E+02 -.633E+02 -.196E+01 0.163E+01 0.276E+00 -.113E-03 -.241E-02 -.117E-03
-.140E+03 -.166E+02 0.230E+02 0.143E+03 0.162E+02 -.234E+02 -.224E+01 0.418E+00 0.323E+00 -.317E-03 -.715E-03 -.109E-02
-.263E+02 -.207E+01 0.362E+02 0.238E+02 -.329E+01 -.394E+02 0.253E+01 0.536E+01 0.317E+01 0.945E-05 0.296E-04 -.112E-02
0.625E+02 -.836E+02 0.124E+02 -.639E+02 0.844E+02 -.117E+02 0.144E+01 -.819E+00 -.718E+00 -.819E-03 -.233E-04 -.892E-03
0.916E+02 -.600E+02 0.643E+02 -.936E+02 0.600E+02 -.643E+02 0.199E+01 -.480E-01 0.553E-01 -.124E-02 -.115E-02 0.336E-03
-.343E+02 -.165E+02 -.257E+02 0.352E+02 0.200E+02 0.280E+02 -.940E+00 -.354E+01 -.232E+01 0.201E-02 0.779E-03 -.151E-02
-.429E+02 0.287E+02 -.465E+02 0.438E+02 -.286E+02 0.474E+02 -.959E+00 -.406E-01 -.917E+00 -.260E-03 0.778E-03 -.801E-03
0.344E+02 -.471E+02 -.107E+02 -.349E+02 0.483E+02 0.111E+02 0.466E+00 -.110E+01 -.333E+00 -.333E-03 -.478E-03 0.104E-02
-.295E+02 -.312E+02 -.224E+02 0.311E+02 0.342E+02 0.253E+02 -.156E+01 -.297E+01 -.296E+01 -.638E-03 0.440E-03 0.648E-03
0.106E+03 -.648E+02 -.261E+01 -.108E+03 0.666E+02 0.133E+01 0.232E+01 -.180E+01 0.129E+01 -.158E-02 -.270E-03 0.286E-02
0.985E+02 -.196E+02 -.289E+02 -.994E+02 0.195E+02 0.281E+02 0.898E+00 0.113E-01 0.763E+00 -.188E-02 -.458E-03 0.216E-02
0.292E+02 0.523E+02 -.661E+02 -.289E+02 -.536E+02 0.659E+02 -.385E+00 0.125E+01 0.122E+00 -.174E-02 0.162E-03 0.600E-03
-.469E+02 0.828E+02 -.778E+02 0.494E+02 -.850E+02 0.795E+02 -.248E+01 0.216E+01 -.170E+01 -.600E-03 0.957E-03 -.655E-03
0.830E+02 0.257E+02 -.413E+02 -.851E+02 -.287E+02 0.388E+02 0.204E+01 0.299E+01 0.249E+01 -.119E-02 0.224E-03 0.201E-02
0.649E+02 0.178E+02 -.502E+02 -.662E+02 -.215E+02 0.484E+02 0.126E+01 0.373E+01 0.174E+01 -.252E-02 -.250E-03 0.293E-02
0.791E+02 -.559E+02 -.594E+02 -.749E+02 0.614E+02 0.603E+02 -.417E+01 -.550E+01 -.891E+00 -.204E-02 0.164E-02 0.779E-03
0.274E+02 0.597E+02 -.143E+03 -.271E+02 -.610E+02 0.145E+03 -.394E+00 0.134E+01 -.252E+01 0.108E-03 0.836E-03 0.619E-03
-.393E+02 0.550E+02 -.126E+03 0.404E+02 -.554E+02 0.127E+03 -.107E+01 0.479E+00 -.148E+01 -.296E-03 -.175E-03 -.565E-03
0.712E+02 0.125E+02 -.371E+01 -.766E+02 -.172E+02 0.345E+01 0.540E+01 0.469E+01 0.260E+00 -.113E-02 -.113E-03 0.171E-03
0.116E+03 -.860E+02 0.767E+02 -.117E+03 0.886E+02 -.789E+02 0.616E+00 -.260E+01 0.217E+01 -.180E-02 0.115E-02 0.247E-02
0.134E+03 -.801E+02 0.653E+02 -.135E+03 0.810E+02 -.674E+02 0.106E+01 -.970E+00 0.207E+01 -.322E-02 0.149E-02 0.353E-02
-.418E+02 -.746E+01 -.548E+02 0.435E+02 0.968E+01 0.612E+02 -.168E+01 -.222E+01 -.640E+01 0.939E-04 0.165E-02 -.904E-03
-.162E+03 0.350E+01 0.291E+01 0.164E+03 -.414E+01 -.406E+01 -.203E+01 0.631E+00 0.115E+01 0.202E-03 0.244E-02 -.145E-02
-.189E+03 -.175E+02 -.238E+02 0.191E+03 0.171E+02 0.240E+02 -.219E+01 0.384E+00 -.122E+00 0.131E-03 0.234E-02 -.628E-03
-.767E+02 -.291E+02 0.201E+02 0.760E+02 0.281E+02 -.266E+02 0.690E+00 0.102E+01 0.650E+01 -.738E-05 0.151E-02 -.416E-03
0.801E+02 -.503E+02 -.392E+02 -.815E+02 0.508E+02 0.398E+02 0.141E+01 -.500E+00 -.650E+00 -.537E-03 0.148E-02 -.890E-04
0.129E+03 -.922E+01 -.143E+02 -.131E+03 0.947E+01 0.140E+02 0.213E+01 -.254E+00 0.309E+00 -.128E-02 0.133E-02 -.503E-03
-.291E+02 -.882E+01 -.347E+02 0.288E+02 0.108E+02 0.386E+02 0.263E+00 -.201E+01 -.386E+01 0.363E-03 -.285E-03 -.255E-04
0.492E+02 0.286E+02 0.873E+01 -.500E+02 -.289E+02 -.774E+01 0.852E+00 0.287E+00 -.982E+00 0.195E-03 0.245E-03 0.796E-03
-.509E+02 -.620E+02 0.587E+02 0.515E+02 0.630E+02 -.582E+02 -.608E+00 -.993E+00 -.471E+00 -.846E-03 0.986E-03 -.300E-03
-.394E+02 -.487E+02 0.127E+02 0.387E+02 0.494E+02 -.857E+01 0.768E+00 -.714E+00 -.409E+01 -.109E-02 0.109E-02 -.124E-03
-.102E+03 -.788E+02 0.989E+02 0.104E+03 0.807E+02 -.991E+02 -.245E+01 -.184E+01 0.130E+00 -.176E-02 0.166E-02 -.718E-03
-.199E+02 -.180E+02 0.915E+02 0.207E+02 0.179E+02 -.921E+02 -.794E+00 0.611E-01 0.617E+00 -.394E-03 0.161E-02 -.690E-03
0.113E+03 0.447E+02 0.795E+02 -.114E+03 -.454E+02 -.798E+02 0.875E+00 0.691E+00 0.317E+00 -.176E-03 0.599E-03 -.901E-03
0.139E+03 0.828E+02 0.266E+02 -.141E+03 -.851E+02 -.264E+02 0.258E+01 0.226E+01 -.271E+00 0.115E-02 -.639E-03 -.130E-03
0.739E+02 0.297E+02 0.622E+02 -.727E+02 -.309E+02 -.658E+02 -.122E+01 0.116E+01 0.361E+01 0.683E-05 -.783E-04 0.536E-03
-.184E+02 -.442E+02 0.119E+02 0.174E+02 0.477E+02 -.164E+02 0.991E+00 -.341E+01 0.450E+01 0.104E-02 0.525E-03 0.239E-03
0.375E+02 -.155E+02 -.691E+02 -.393E+02 0.173E+02 0.748E+02 0.171E+01 -.176E+01 -.571E+01 0.661E-03 0.168E-02 -.206E-03
0.160E+03 0.221E+02 0.440E+01 -.163E+03 -.228E+02 -.593E+01 0.244E+01 0.748E+00 0.153E+01 0.119E-02 0.833E-03 0.313E-03
0.156E+03 0.156E+02 -.282E+02 -.158E+03 -.162E+02 0.279E+02 0.152E+01 0.619E+00 0.250E+00 0.657E-03 -.227E-03 0.172E-02
-.153E+02 -.381E+02 -.258E+02 0.170E+02 0.363E+02 0.186E+02 -.175E+01 0.182E+01 0.728E+01 0.887E-03 0.510E-04 0.300E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.171E+01 -.708E+00 -.876E+00 0.189E-02 0.146E-02 0.141E-02
-.144E+03 -.389E+02 -.993E+02 0.147E+03 0.386E+02 0.997E+02 -.227E+01 0.270E+00 -.353E+00 0.200E-02 0.250E-02 -.330E-03
0.255E+01 -.263E+02 -.154E+02 -.857E+01 0.298E+02 0.178E+02 0.600E+01 -.347E+01 -.245E+01 0.195E-02 -.755E-03 0.525E-03
0.373E+02 -.377E+02 0.104E+03 -.378E+02 0.383E+02 -.107E+03 0.474E+00 -.541E+00 0.261E+01 0.193E-02 0.928E-04 0.110E-02
0.970E+02 -.629E+02 0.128E+03 -.979E+02 0.638E+02 -.129E+03 0.893E+00 -.926E+00 0.110E+01 0.200E-02 0.288E-03 0.238E-03
0.306E+02 0.403E+02 0.478E+02 -.270E+02 -.442E+02 -.509E+02 -.363E+01 0.389E+01 0.305E+01 0.166E-02 0.390E-04 0.115E-02
-.172E+02 0.499E+02 -.114E+03 0.172E+02 -.497E+02 0.115E+03 0.340E-01 -.200E+00 -.928E+00 0.287E-03 0.655E-04 0.117E-02
-.762E+02 0.533E+02 -.943E+02 0.772E+02 -.540E+02 0.954E+02 -.985E+00 0.779E+00 -.114E+01 0.229E-02 -.152E-02 0.103E-02
0.554E+02 -.149E+01 0.405E+02 -.570E+02 0.417E+01 -.377E+02 0.166E+01 -.269E+01 -.282E+01 -.554E-05 -.232E-03 0.269E-03
0.827E+02 0.509E+02 0.435E+02 -.838E+02 -.515E+02 -.431E+02 0.111E+01 0.566E+00 -.401E+00 0.823E-03 0.483E-03 0.111E-02
-.301E+02 -.228E+02 0.200E+02 0.303E+02 0.237E+02 -.193E+02 -.150E+00 -.948E+00 -.672E+00 0.160E-02 0.532E-03 0.212E-03
0.390E+02 -.976E+01 0.209E+02 -.414E+02 0.115E+02 -.178E+02 0.244E+01 -.176E+01 -.308E+01 0.363E-03 0.153E-02 -.727E-04
-.117E+03 -.443E+02 -.408E+01 0.119E+03 0.464E+02 0.400E+01 -.267E+01 -.211E+01 0.761E-01 0.166E-02 0.361E-03 -.349E-03
-.792E+02 0.189E+02 -.184E+02 0.803E+02 -.186E+02 0.180E+02 -.108E+01 -.264E+00 0.348E+00 0.105E-02 0.130E-03 -.416E-03
0.582E+02 0.920E+02 0.639E+00 -.588E+02 -.927E+02 -.138E+01 0.567E+00 0.749E+00 0.736E+00 0.785E-03 -.343E-03 -.299E-03
0.139E+03 0.960E+02 0.387E+02 -.142E+03 -.978E+02 -.389E+02 0.240E+01 0.177E+01 0.196E+00 0.734E-03 0.170E-03 0.699E-03
-.682E+01 0.752E+02 0.290E+01 0.928E+01 -.775E+02 -.560E+01 -.245E+01 0.225E+01 0.269E+01 -.838E-04 -.512E-03 -.658E-03
-.524E+02 0.450E+02 -.426E+02 0.536E+02 -.479E+02 0.397E+02 -.119E+01 0.289E+01 0.293E+01 0.106E-02 -.560E-03 0.184E-03
-.180E+02 0.121E+01 -.744E+02 0.150E+02 0.411E+01 0.765E+02 0.299E+01 -.533E+01 -.211E+01 -.906E-03 -.210E-03 -.390E-03
0.775E+02 0.653E+02 0.538E+02 -.792E+02 -.669E+02 -.553E+02 0.179E+01 0.162E+01 0.149E+01 0.996E-03 -.703E-03 0.163E-02
0.720E+02 0.623E+02 0.145E+02 -.741E+02 -.632E+02 -.149E+02 0.208E+01 0.810E+00 0.333E+00 -.234E-03 0.129E-02 0.119E-02
-.747E+02 0.336E+02 -.646E+02 0.779E+02 -.402E+02 0.632E+02 -.327E+01 0.659E+01 0.136E+01 -.368E-03 0.153E-02 -.118E-03
-.144E+03 -.653E+02 -.145E+03 0.146E+03 0.665E+02 0.145E+03 -.170E+01 -.117E+01 -.873E+00 0.180E-02 0.129E-02 0.717E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.256E+01 -.892E-01 -.147E+01 0.476E-03 0.288E-02 0.151E-02
-.467E+02 -.547E+02 0.327E+02 0.437E+02 0.546E+02 -.366E+02 0.300E+01 0.143E+00 0.389E+01 -.207E-02 0.209E-02 0.138E-02
0.256E+00 -.715E+02 -.470E+02 0.408E+00 0.728E+02 0.490E+02 -.659E+00 -.123E+01 -.202E+01 -.293E-03 0.543E-04 0.670E-03
0.118E+03 0.482E+00 0.122E+02 -.120E+03 -.154E+01 -.114E+02 0.202E+01 0.107E+01 -.788E+00 -.102E-02 0.127E-02 -.157E-02
-.212E+02 0.828E+01 0.830E+02 0.249E+02 -.118E+02 -.794E+02 -.369E+01 0.349E+01 -.362E+01 -.124E-02 0.649E-03 0.875E-03
-.834E+02 -.708E+02 0.156E+03 0.850E+02 0.714E+02 -.158E+03 -.159E+01 -.601E+00 0.141E+01 -.105E-02 0.325E-02 0.134E-02
-.134E+03 -.562E+02 0.687E+02 0.137E+03 0.560E+02 -.689E+02 -.320E+01 0.171E+00 0.140E+00 -.162E-02 0.352E-02 0.176E-02
0.409E+02 -.238E+02 0.552E+02 -.415E+02 0.282E+02 -.577E+02 0.557E+00 -.441E+01 0.251E+01 0.182E-03 -.594E-03 -.174E-03
0.930E+01 -.264E+02 -.194E+02 -.999E+01 0.279E+02 0.193E+02 0.693E+00 -.152E+01 0.676E-01 -.134E-03 -.402E-03 0.114E-03
-.759E+02 0.744E+01 0.111E+03 0.760E+02 -.656E+01 -.112E+03 -.807E-01 -.867E+00 0.139E+01 0.123E-02 -.182E-03 -.964E-03
-.153E+02 -.258E+02 0.962E+02 0.130E+02 0.298E+02 -.978E+02 0.229E+01 -.401E+01 0.156E+01 0.171E-02 0.769E-03 0.126E-03
-.131E+03 0.539E+02 0.167E+03 0.132E+03 -.545E+02 -.169E+03 -.870E+00 0.592E+00 0.297E+01 0.145E-02 -.746E-03 -.426E-03
-.105E+03 0.534E+02 0.798E+02 0.105E+03 -.541E+02 -.805E+02 -.516E+00 0.737E+00 0.701E+00 -.273E-04 0.689E-03 -.120E-02
-.452E+02 -.304E+01 -.803E+02 0.454E+02 0.274E+01 0.811E+02 -.213E+00 0.298E+00 -.841E+00 -.626E-03 0.302E-03 0.473E-03
0.233E+02 -.374E+02 -.136E+03 -.249E+02 0.383E+02 0.138E+03 0.159E+01 -.873E+00 -.268E+01 -.705E-03 0.847E-03 -.263E-03
-.179E+02 0.210E+02 -.452E+02 0.202E+02 -.246E+02 0.463E+02 -.226E+01 0.359E+01 -.112E+01 -.380E-03 -.411E-03 -.167E-02
-.279E+02 0.707E+02 0.371E+02 0.305E+02 -.737E+02 -.348E+02 -.254E+01 0.304E+01 -.235E+01 -.104E-02 -.541E-03 0.651E-03
0.406E+02 -.331E+02 0.623E+02 -.438E+02 0.380E+02 -.646E+02 0.316E+01 -.490E+01 0.234E+01 -.111E-03 -.133E-03 -.146E-02
0.656E+02 0.832E+02 0.157E+03 -.662E+02 -.848E+02 -.158E+03 0.611E+00 0.163E+01 0.112E+01 0.521E-03 -.892E-03 -.181E-02
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.163E+03 0.988E+00 0.834E+00 0.173E+01 0.546E-03 -.135E-02 -.103E-02
0.185E+02 0.140E+02 0.299E+02 -.142E+02 -.195E+02 -.285E+02 -.430E+01 0.551E+01 -.134E+01 -.142E-03 -.666E-03 -.108E-03
-.901E+01 -.110E+03 -.660E+02 0.933E+01 0.112E+03 0.673E+02 -.314E+00 -.191E+01 -.126E+01 -.131E-02 -.226E-02 -.213E-02
-.449E+02 -.958E+02 -.713E+02 0.458E+02 0.965E+02 0.727E+02 -.913E+00 -.681E+00 -.135E+01 -.946E-03 -.181E-02 -.228E-02
0.634E+02 -.417E+01 0.322E+02 -.675E+02 0.608E+01 -.386E+02 0.406E+01 -.190E+01 0.648E+01 -.782E-03 -.219E-02 -.861E-03
0.112E+03 -.487E+02 -.872E+02 -.114E+03 0.497E+02 0.891E+02 0.187E+01 -.997E+00 -.190E+01 0.236E-03 -.345E-02 -.166E-02
0.108E+03 -.741E+02 -.426E+02 -.109E+03 0.748E+02 0.422E+02 0.962E+00 -.683E+00 0.346E+00 0.143E-02 -.146E-02 0.579E-04
0.453E+02 -.429E+02 0.294E+02 -.466E+02 0.438E+02 -.313E+02 0.130E+01 -.843E+00 0.182E+01 0.144E-02 0.823E-03 0.668E-03
-.269E+02 0.453E+02 0.580E+02 0.266E+02 -.451E+02 -.591E+02 0.322E+00 -.213E+00 0.109E+01 0.121E-02 0.119E-02 0.615E-03
-.609E+02 0.712E+02 0.533E+02 0.620E+02 -.717E+02 -.546E+02 -.106E+01 0.461E+00 0.123E+01 0.503E-04 -.523E-03 0.164E-02
0.108E+03 0.552E+01 0.643E+02 -.113E+03 -.534E+01 -.658E+02 0.498E+01 -.183E+00 0.151E+01 -.108E-02 0.522E-02 -.144E-02
-.130E+03 0.353E+02 -.852E+01 0.138E+03 -.365E+02 0.752E+01 -.826E+01 0.117E+01 0.101E+01 0.111E-02 -.144E-02 0.782E-03
-.411E+02 0.389E+02 0.496E+02 0.428E+02 -.405E+02 -.526E+02 -.177E+01 0.164E+01 0.301E+01 -.234E-03 0.192E-03 -.150E-02
0.827E+02 -.725E+02 -.121E+03 -.838E+02 0.750E+02 0.125E+03 0.108E+01 -.249E+01 -.472E+01 -.125E-02 0.724E-03 0.376E-02
-.968E+02 -.142E+02 0.731E+02 0.100E+03 0.131E+02 -.754E+02 -.357E+01 0.106E+01 0.235E+01 0.125E-03 0.139E-02 0.166E-02
0.697E+02 0.259E+01 -.751E+02 -.680E+02 -.409E+01 0.771E+02 -.168E+01 0.152E+01 -.204E+01 -.167E-03 0.924E-03 -.105E-02
0.307E+02 0.623E+02 0.117E+03 -.324E+02 -.640E+02 -.120E+03 0.171E+01 0.172E+01 0.352E+01 0.148E-02 0.829E-03 0.298E-03
-.464E+00 0.221E+02 -.135E+03 0.899E+00 -.227E+02 0.141E+03 -.447E+00 0.528E+00 -.542E+01 0.145E-02 0.306E-02 0.787E-03
0.115E+02 0.897E+02 0.832E+02 -.146E+02 -.966E+02 -.855E+02 0.306E+01 0.693E+01 0.237E+01 0.594E-03 0.118E-02 0.605E-03
0.657E+02 -.275E+02 0.684E+02 -.668E+02 0.281E+02 -.702E+02 0.108E+01 -.584E+00 0.175E+01 0.126E-02 -.220E-02 0.317E-03
0.133E+03 0.892E+01 0.203E+02 -.158E+03 -.240E+02 0.971E+01 0.246E+02 0.151E+02 -.300E+02 -.370E-02 -.721E-02 -.537E-02
0.623E+02 0.173E+03 -.167E+03 -.818E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 -.226E-02 0.658E-02 -.208E-02
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 0.326E-03 0.283E-02 -.282E-02
-.262E+02 0.284E+03 -.140E+03 0.352E+02 -.328E+03 0.175E+03 -.893E+01 0.432E+02 -.347E+02 0.810E-02 -.775E-02 -.850E-02
-.170E+03 -.276E+03 0.228E+02 0.184E+03 0.329E+03 -.303E+02 -.140E+02 -.533E+02 0.755E+01 -.142E-02 -.382E-02 -.140E-02
-.642E+02 -.230E+02 0.104E+03 0.844E+02 0.353E+02 -.142E+03 -.202E+02 -.123E+02 0.374E+02 -.313E-02 0.437E-03 -.447E-02
-.102E+03 0.248E+03 -.120E+03 0.129E+03 -.295E+03 0.136E+03 -.273E+02 0.474E+02 -.163E+02 0.104E-01 0.329E-02 -.965E-02
0.157E+03 -.630E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 -.392E-02 0.274E-02 0.466E-02
-.117E+03 0.815E+02 -.250E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 -.489E-02 -.126E-02 0.343E-02
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.909E+02 0.328E+02 -.441E+02 0.924E+01 -.411E-02 -.491E-02 0.125E-01
-.156E+03 -.260E+02 -.142E+03 0.187E+03 0.183E+02 0.169E+03 -.312E+02 0.772E+01 -.278E+02 0.820E-02 -.550E-02 0.474E-02
-.238E+02 0.216E+03 0.990E+01 -.276E+01 -.262E+03 -.197E+02 0.266E+02 0.461E+02 0.977E+01 0.466E-02 0.134E-02 -.130E-02
-.246E+03 -.247E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.399E-02 0.487E-02 -.138E-02
0.345E+03 0.131E+03 0.812E+01 -.396E+03 -.151E+03 0.149E+01 0.502E+02 0.198E+02 -.961E+01 0.547E-02 -.216E-02 0.331E-02
-.251E+03 -.101E+03 -.262E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.405E+01 -.408E+02 -.630E-02 0.653E-02 0.101E-01
-.213E+03 -.563E+02 -.194E+03 0.234E+03 0.824E+02 0.219E+03 -.211E+02 -.261E+02 -.249E+02 -.306E-02 0.988E-02 -.103E-02
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 0.372E-02 0.483E-02 0.446E-02
-.112E+03 -.667E+02 0.195E+03 0.156E+03 0.920E+02 -.215E+03 -.441E+02 -.254E+02 0.199E+02 -.123E-02 0.448E-02 -.229E-02
0.218E+03 0.159E+03 0.153E+02 -.269E+03 -.178E+03 -.593E+01 0.506E+02 0.187E+02 -.932E+01 -.313E-02 0.156E-02 0.422E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.382E+02 -.156E+02 0.797E-02 -.286E-02 0.601E-02
0.113E+03 -.982E+02 -.963E+02 -.121E+03 0.126E+03 0.129E+03 0.827E+01 -.278E+02 -.331E+02 -.309E-02 -.947E-02 -.204E-02
0.217E+03 0.524E+02 -.136E+03 -.243E+03 -.628E+02 0.181E+03 0.253E+02 0.104E+02 -.455E+02 0.288E-02 -.782E-03 -.949E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 0.826E-02 0.323E-02 0.215E-02
0.880E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.412E+02 -.471E-02 0.254E-02 0.732E-06
-.104E+02 0.828E+02 0.275E+03 0.173E+02 -.823E+02 -.331E+03 -.690E+01 -.491E+00 0.559E+02 -.389E-02 -.389E-02 -.262E-02
-.105E+02 -.422E+02 0.220E+01 0.107E+02 0.478E+02 -.447E+01 -.212E+00 -.555E+01 0.227E+01 -.154E-03 -.916E-04 -.991E-05
-.427E+01 0.564E+02 -.474E+02 0.375E+01 -.617E+02 0.499E+02 0.519E+00 0.535E+01 -.245E+01 0.149E-03 -.510E-03 -.315E-03
-.424E+02 -.139E+02 0.546E+02 0.458E+02 0.154E+02 -.592E+02 -.339E+01 -.144E+01 0.457E+01 0.274E-03 -.163E-03 0.931E-04
-.243E+02 -.424E+02 0.187E+02 0.281E+02 0.468E+02 -.182E+02 -.385E+01 -.439E+01 -.437E+00 0.218E-04 -.311E-03 0.502E-04
0.607E+02 0.204E+02 -.200E+02 -.643E+02 -.215E+02 0.243E+02 0.360E+01 0.111E+01 -.437E+01 0.161E-03 -.122E-02 -.713E-03
0.564E+02 0.469E+02 -.274E+01 -.603E+02 -.511E+02 0.220E+01 0.392E+01 0.427E+01 0.544E+00 0.556E-03 -.467E-03 -.707E-04
-.348E+02 0.258E+02 0.195E+02 0.384E+02 -.301E+02 -.213E+02 -.362E+01 0.431E+01 0.181E+01 -.226E-04 -.541E-03 -.115E-04
-.640E+02 -.489E+01 -.143E+01 0.699E+02 0.508E+01 0.200E+01 -.584E+01 -.194E+00 -.581E+00 0.144E-03 -.452E-03 -.408E-03
0.288E+02 -.350E+02 -.116E+02 -.322E+02 0.392E+02 0.138E+02 0.335E+01 -.420E+01 -.229E+01 -.398E-03 -.168E-03 -.305E-03
0.441E+02 0.110E+01 0.174E+02 -.499E+02 -.193E+01 -.174E+02 0.579E+01 0.827E+00 0.253E-01 -.556E-04 -.274E-03 0.445E-05
0.398E+02 -.228E+02 0.236E+01 -.440E+02 0.261E+02 -.492E+01 0.415E+01 -.335E+01 0.255E+01 -.555E-03 0.116E-04 0.408E-03
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.426E+01 0.330E+01 -.253E+01 0.268E-03 -.120E-03 -.545E-04
-.225E+01 0.380E+02 -.615E+02 0.236E+01 -.425E+02 0.655E+02 -.111E+00 0.451E+01 -.395E+01 0.164E-03 0.600E-04 0.373E-03
-.430E+02 0.233E+02 -.558E+02 0.470E+02 -.236E+02 0.600E+02 -.406E+01 0.247E+00 -.417E+01 0.165E-03 -.915E-04 -.146E-03
0.322E+02 -.249E+02 0.331E+02 -.325E+02 0.296E+02 -.368E+02 0.264E+00 -.470E+01 0.370E+01 -.545E-03 0.207E-03 0.127E-03
0.403E+02 -.270E+02 0.350E+02 -.446E+02 0.276E+02 -.389E+02 0.435E+01 -.574E+00 0.396E+01 -.648E-03 0.366E-03 0.627E-03
-.561E+02 0.215E+01 0.158E+02 0.605E+02 -.354E+01 -.195E+02 -.434E+01 0.138E+01 0.370E+01 -.676E-04 0.369E-03 -.262E-03
-.710E+02 -.913E+01 -.117E+02 0.766E+02 0.933E+01 0.133E+02 -.561E+01 -.209E+00 -.167E+01 0.248E-03 0.318E-03 -.191E-03
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.303E+02 0.268E+02 0.431E+01 -.158E+01 -.356E+01 -.229E-03 0.267E-03 -.103E-03
0.751E+02 -.190E+01 0.978E+01 -.807E+02 0.153E+01 -.114E+02 0.559E+01 0.375E+00 0.167E+01 -.978E-04 0.134E-03 -.555E-04
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.304E+02 -.470E+01 -.361E+01 0.263E+00 -.462E-03 0.251E-03 -.322E-03
0.484E+02 0.328E+02 -.624E+01 -.531E+02 -.365E+02 0.648E+01 0.468E+01 0.362E+01 -.245E+00 0.284E-03 -.237E-03 0.132E-03
0.654E+02 0.181E+02 0.124E+02 -.695E+02 -.203E+02 -.161E+02 0.417E+01 0.219E+01 0.375E+01 -.583E-05 0.588E-04 -.429E-04
0.653E+02 0.122E+02 -.873E+01 -.708E+02 -.125E+02 0.103E+02 0.556E+01 0.221E+00 -.155E+01 0.931E-04 -.761E-04 0.547E-03
-.621E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.533E+02 -.403E+01 -.168E+01 -.383E+01 0.174E-03 0.147E-03 -.507E-04
-.711E+02 -.815E+01 -.314E+02 0.768E+02 0.789E+01 0.301E+02 -.576E+01 0.257E+00 0.133E+01 0.334E-05 0.656E-03 -.714E-04
0.120E+02 -.687E+01 0.421E+02 -.113E+02 0.715E+01 -.480E+02 -.715E+00 -.277E+00 0.589E+01 0.676E-03 -.116E-03 0.832E-04
0.484E+02 -.341E+02 0.471E+02 -.523E+02 0.369E+02 -.504E+02 0.386E+01 -.284E+01 0.329E+01 0.159E-03 0.220E-03 -.331E-03
-.190E+01 0.146E+02 -.593E+02 0.146E+01 -.144E+02 0.649E+02 0.441E+00 -.227E+00 -.568E+01 0.255E-03 -.840E-04 -.138E-03
-.375E+02 0.287E+02 -.380E+02 0.415E+02 -.314E+02 0.412E+02 -.399E+01 0.267E+01 -.317E+01 0.649E-04 -.517E-05 0.145E-03
-.403E+02 -.250E+02 -.962E+01 0.450E+02 0.286E+02 0.972E+01 -.473E+01 -.360E+01 -.103E+00 0.105E-03 0.707E-04 -.615E-04
0.557E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.336E+01 0.105E+00 -.273E-03 0.496E-04 0.238E-03
0.414E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 -.116E-03 -.404E-03 0.272E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.284E-01 0.821E+00 -.366E-03 0.216E-03 0.214E-03
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.371E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 -.129E-03 0.218E-03 0.903E-04
-.680E+02 -.667E+01 -.524E+02 0.737E+02 0.598E+01 0.540E+02 -.576E+01 0.692E+00 -.153E+01 0.619E-04 0.695E-03 0.426E-03
0.591E+01 -.262E+02 -.578E+02 -.759E+01 0.278E+02 0.630E+02 0.168E+01 -.165E+01 -.518E+01 0.172E-04 -.304E-03 -.943E-05
0.732E+02 0.113E+02 -.349E+00 -.789E+02 -.121E+02 0.150E+01 0.572E+01 0.806E+00 -.116E+01 0.216E-03 0.147E-03 -.464E-03
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 -.360E-03 0.625E-03 -.978E-05
-.409E+02 -.188E+02 0.140E+02 0.467E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.992E+00 -.195E-03 0.489E-03 0.564E-03
-.404E+02 0.217E+02 0.635E+02 0.427E+02 -.230E+02 -.688E+02 -.230E+01 0.136E+01 0.525E+01 0.154E-03 -.454E-04 0.332E-03
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 -.121E-03 0.369E-03 -.471E-03
0.229E+02 0.499E+02 0.552E+02 -.229E+02 -.549E+02 -.582E+02 0.671E-01 0.503E+01 0.301E+01 0.195E-03 0.834E-04 -.330E-04
0.382E+02 0.217E+02 0.614E+02 -.418E+02 -.223E+02 -.660E+02 0.355E+01 0.628E+00 0.462E+01 0.473E-03 -.264E-03 0.176E-03
-.179E+00 -.461E+02 -.373E+02 0.829E-01 0.512E+02 0.402E+02 0.971E-01 -.506E+01 -.296E+01 -.195E-03 -.127E-03 -.162E-03
-.277E+02 -.339E+02 -.468E+02 0.310E+02 0.344E+02 0.515E+02 -.336E+01 -.490E+00 -.477E+01 0.501E-04 -.600E-03 -.975E-04
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.139E+01 -.534E+01 -.163E-03 -.707E-03 -.835E-04
0.438E+02 -.296E+02 -.179E+02 -.486E+02 0.327E+02 0.184E+02 0.482E+01 -.311E+01 -.432E+00 -.600E-04 0.517E-05 -.222E-04
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.278E+02 -.297E+02 -.220E+01 0.153E+01 0.507E+01 0.252E-03 0.301E-03 0.629E-03
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.481E+00 -.255E-03 -.513E-04 0.447E-03
0.557E+02 0.255E+01 0.320E+02 -.613E+02 -.441E+01 -.363E+02 0.555E+01 0.186E+01 0.434E+01 0.222E-03 0.826E-03 0.884E-04
0.934E+01 -.177E+02 0.172E+02 -.123E+02 0.195E+02 -.221E+02 0.293E+01 -.180E+01 0.486E+01 0.344E-03 0.201E-03 0.230E-03
-----------------------------------------------------------------------------------------------
0.873E+01 0.500E+01 0.606E+02 -.227E-12 -.123E-11 0.142E-11 -.877E+01 -.508E+01 -.606E+02 0.220E-01 0.212E-01 0.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61016 6.01540 11.89098 -0.002838 -0.026004 0.012254
0.30172 6.71703 12.49353 0.006928 0.008687 0.006007
0.38675 7.99185 11.91578 -0.006673 0.005329 -0.006930
12.77890 8.10423 10.88334 -0.002465 0.001873 -0.007910
1.30743 8.93833 12.35134 -0.000715 -0.010769 0.004087
2.12008 8.52503 13.40021 -0.010655 -0.015225 -0.006675
2.04649 7.20881 0.49209 -0.007860 -0.009051 -0.000031
1.14180 6.25302 0.04476 -0.000734 0.005255 -0.002894
2.89371 7.18272 1.71156 0.000956 0.001999 0.006826
3.01309 9.32367 0.76981 -0.000847 0.013710 -0.003675
3.65359 9.08296 3.13854 0.008794 -0.002502 -0.007698
4.59218 10.10358 3.27494 0.000562 0.003316 0.005779
4.68145 10.82108 4.46932 -0.003935 -0.003245 -0.001273
3.82442 10.49665 5.51916 0.005726 0.003342 -0.002536
2.89187 9.45887 5.39120 -0.005985 0.004114 0.011977
2.80668 8.75203 4.20553 -0.007511 -0.004169 0.000057
4.47070 12.30105 7.04081 0.000000 0.001657 0.003531
5.85880 12.40310 7.07817 0.002735 -0.000312 -0.000736
6.43869 0.05712 7.62925 0.003828 0.003849 -0.001394
5.62734 1.06217 8.15756 0.010892 0.002587 0.008177
4.23522 0.96709 8.07805 -0.006705 0.015466 0.009668
3.66285 13.31983 7.53328 -0.005862 -0.002024 -0.000782
7.17995 2.08481 9.85836 -0.006923 -0.000787 0.001112
7.30135 3.45597 10.42561 0.003877 0.000891 0.006602
6.34270 4.26990 9.81416 0.000693 0.006353 0.005143
5.65505 3.47163 8.77714 0.002745 -0.000293 -0.007134
6.13859 5.60098 10.16555 0.012290 -0.005537 0.006630
7.01272 6.08414 11.13136 -0.000312 0.002341 -0.005623
7.99158 5.27793 11.71773 0.004146 -0.003360 -0.000278
8.16076 3.93295 11.40930 -0.011063 0.004468 -0.002315
8.84506 6.13192 12.57090 0.009592 -0.003959 0.007480
7.20576 7.47701 11.61641 -0.011518 0.010428 -0.008579
9.26475 8.59034 12.56808 0.002190 -0.002070 -0.002836
10.26260 8.49707 0.07678 -0.001560 0.009686 -0.005821
11.25248 9.47010 0.11352 0.001831 0.011961 -0.002764
11.22633 10.56050 12.67739 -0.006064 -0.009556 -0.004395
10.19619 10.66441 11.74201 0.016121 -0.002371 0.012587
9.21746 9.67769 11.68047 0.010679 -0.012705 0.007283
12.58135 11.96863 0.46200 0.012562 0.008797 0.006261
0.45018 12.10234 0.83801 0.000727 -0.007910 0.002552
0.76931 12.50379 2.14126 -0.003967 -0.001368 0.000959
13.20965 12.80632 3.03279 -0.002320 0.005362 -0.001794
11.87590 12.78120 2.60187 0.001834 0.000703 -0.000213
11.55680 12.34883 1.33085 -0.006075 -0.005900 -0.000522
12.55421 12.33648 5.32842 -0.005330 -0.010757 -0.001004
12.60736 13.05621 6.60589 0.009883 -0.000484 0.005629
0.19257 0.50323 6.50571 0.008633 -0.004269 -0.001000
0.67741 0.54827 5.08098 0.003458 0.003034 -0.001371
0.61584 1.19205 7.64018 0.004378 -0.003040 -0.001531
13.32008 0.98834 8.79179 -0.000960 -0.001249 0.003303
12.15449 0.22783 8.76707 -0.019242 -0.005109 -0.003491
11.78566 12.91688 7.71248 0.000657 -0.001299 -0.004397
11.45714 0.33667 10.05984 -0.014565 -0.004039 0.014875
0.05177 1.51100 10.20874 -0.001151 0.003566 -0.001135
11.92064 1.49858 12.22129 -0.003754 -0.004754 0.000812
10.57021 1.51361 12.61860 0.000563 0.000104 -0.000210
10.20400 1.93112 0.41543 -0.009204 0.003957 0.000293
11.17396 2.39955 1.30297 0.004572 0.001356 -0.006465
12.52003 2.36099 0.93050 -0.001767 0.000211 0.002205
12.89388 1.91939 13.14716 0.006043 -0.003361 -0.002300
9.77952 3.39818 3.06554 -0.012175 0.006357 -0.000460
8.82599 4.04118 2.26843 -0.002377 -0.003892 0.004754
7.76347 4.72530 2.86627 0.003225 -0.005433 0.004313
7.64074 4.76869 4.25343 0.002640 0.002275 -0.003420
8.58916 4.10802 5.04778 -0.006465 0.004042 0.000825
9.64705 3.42326 4.46267 0.007736 -0.006068 -0.008855
5.40560 5.39537 5.42010 -0.017171 -0.013552 -0.008599
5.13115 6.53565 6.36903 -0.003619 0.003481 0.000894
6.24195 7.38757 6.36199 0.008150 0.009966 0.000723
7.18602 6.89852 5.33516 -0.006086 -0.006106 0.000925
6.39032 8.46764 7.22915 -0.002402 -0.000534 -0.003679
5.32071 8.67761 8.08713 -0.002091 -0.006914 -0.004680
4.16541 7.89447 8.04574 -0.003804 -0.016282 -0.007496
4.03809 6.79137 7.19784 -0.005614 0.005179 0.004613
3.16474 8.51790 8.95767 0.009768 -0.004578 -0.006590
5.12384 9.77759 9.06132 -0.010165 -0.019630 -0.011293
3.06158 10.80563 10.03268 -0.008447 -0.001571 0.004182
1.69784 10.96191 9.76209 0.000731 -0.003512 -0.000249
1.03014 12.12961 10.12129 -0.008464 -0.002396 -0.002890
1.73500 13.20624 10.66707 -0.002204 -0.003572 -0.001395
3.06550 13.00720 11.05036 0.006892 -0.000877 0.003502
3.72137 11.81070 10.76015 -0.001459 0.009956 0.007831
1.49971 3.66358 10.05995 0.001357 -0.004997 -0.019801
0.10059 3.08532 10.21757 0.005075 -0.001822 0.009159
12.57194 3.60966 9.23294 -0.002143 0.006587 -0.008624
12.96726 4.31681 8.14886 -0.005534 0.002339 0.007802
0.90437 4.54216 7.86781 0.014735 0.000696 -0.002397
1.86362 4.20203 8.75877 -0.006575 0.003056 -0.004800
11.08327 5.88239 7.94358 -0.009287 -0.014569 0.038975
10.87494 7.00891 7.03055 -0.000412 -0.004204 0.014576
11.51557 6.72364 5.81600 -0.000902 0.005702 0.004553
12.29994 5.47605 5.99827 -0.013873 0.013993 0.001049
11.38965 7.55269 4.70436 0.005048 -0.008407 -0.009954
10.63513 8.70030 4.92547 -0.004717 0.008195 -0.004573
10.11572 9.03150 6.17911 -0.000110 -0.004506 -0.006565
10.19431 8.19194 7.27734 -0.006139 0.006102 0.009037
9.33734 10.27933 6.05899 0.015409 -0.015956 -0.022694
10.10067 9.68535 3.94998 -0.010739 0.007242 -0.001822
8.61552 11.71170 4.17841 0.002666 0.010667 0.000293
7.81847 11.60045 3.03534 -0.000500 -0.006264 -0.003094
7.02444 12.67228 2.62767 -0.008052 -0.010657 -0.011268
7.03087 0.38812 3.34065 0.000368 0.011466 0.004993
7.87232 0.51289 4.45119 0.004330 -0.006917 0.008530
8.66523 12.92184 4.88193 -0.002648 0.013439 0.004929
5.58057 1.74201 1.94573 -0.000636 0.004956 0.000071
4.39243 2.47036 2.05152 0.004241 0.005045 -0.008493
3.74792 2.87696 0.88608 -0.000799 -0.000015 0.015694
4.26798 2.58373 13.10114 -0.014336 0.005990 0.004632
5.45201 1.85227 13.02024 0.007047 -0.009104 -0.016495
6.12872 1.42165 0.70166 0.003072 0.000302 0.003105
12.06814 6.90698 10.97537 0.014835 0.003275 0.006661
3.39213 8.50201 1.86653 -0.000008 0.001074 0.011363
6.18668 2.17126 8.84778 -0.001620 0.007520 0.003920
8.40708 7.46873 12.36972 0.008383 0.015268 -0.005172
13.38867 13.02753 4.43085 -0.004949 -0.003921 0.004032
12.28303 1.07494 10.90722 0.001701 0.008629 0.005736
6.71819 5.64687 4.91412 0.005579 -0.008458 -0.007044
3.76643 9.68423 9.49564 -0.011132 0.001466 0.003740
12.04546 5.04324 7.34409 -0.006012 -0.001042 0.016449
9.31123 10.59449 4.69646 0.003851 -0.014961 0.004084
3.78778 11.12883 6.73708 0.001177 0.000004 0.006270
12.19004 4.89088 12.13270 0.005758 0.002708 0.003170
12.53543 9.00990 10.09860 -0.007744 0.010735 -0.012723
3.09256 6.25564 2.48133 -0.000416 -0.013306 0.015985
3.32093 10.49639 0.62541 0.000843 -0.007115 0.004497
12.25651 11.50450 12.67710 0.006496 0.007629 0.006573
7.75761 1.06888 10.20423 -0.003711 0.000742 0.007310
4.79854 3.84676 7.98777 0.011829 0.001954 0.001157
9.76445 5.77107 13.28821 0.001718 -0.002746 -0.001810
6.49263 8.44681 11.40618 0.004906 0.002232 -0.007514
10.92519 2.78209 2.61382 0.008783 -0.005729 -0.004298
11.94350 11.30214 5.09262 0.009628 0.016310 -0.003238
1.51091 1.27836 4.57692 0.001555 -0.000720 0.001663
10.34314 13.35199 10.33884 0.001364 -0.004584 0.000962
2.26475 3.74161 11.02761 -0.000772 -0.003985 0.000585
1.23496 1.02344 10.84623 -0.001263 0.007529 0.003047
4.70377 4.44938 5.12793 0.013684 0.014909 0.002702
8.18222 7.45756 4.89802 0.017083 -0.000250 -0.010147
2.02668 8.11679 9.17190 -0.011151 -0.001747 0.005425
5.93622 10.61794 9.40026 -0.002016 0.004074 -0.002388
6.20390 1.46045 3.14825 0.007989 -0.002062 0.002408
10.53758 5.67845 9.02725 0.010318 0.005311 -0.025472
13.04710 4.91337 5.21758 0.000802 -0.008571 -0.003928
8.78046 10.89431 6.96502 0.000258 0.000580 0.005758
10.23986 9.70574 2.74187 -0.003014 0.004130 -0.000387
1.34802 9.94626 11.94419 -0.006398 -0.007072 -0.006282
1.04769 5.26647 0.49906 0.003774 0.001039 0.011407
5.22839 10.36433 2.43192 0.007505 0.010231 0.006262
5.39625 11.63671 4.56163 -0.003863 0.001291 0.001883
2.21529 9.24590 6.21992 0.005278 0.009757 -0.012420
2.06555 7.96017 4.09466 0.002288 0.019131 0.002908
6.50398 11.60029 6.72965 0.006968 -0.012084 -0.003454
7.52173 0.11234 7.72540 0.005390 -0.002948 -0.006763
3.61055 1.74582 8.50984 -0.000019 -0.006274 -0.005823
2.58583 13.17568 7.52482 -0.010853 0.002426 -0.000126
5.37687 6.21950 9.69403 0.000542 0.004933 -0.005722
8.93712 3.32403 11.87213 0.003969 -0.000113 0.004948
10.28098 7.68462 0.79512 0.002239 0.008540 0.006019
12.02400 9.42406 0.88087 -0.004454 0.004634 -0.006341
10.15532 11.51435 11.06332 0.008010 -0.006544 0.000946
8.42047 9.76448 10.94290 0.003656 0.003477 -0.005629
1.24803 11.84264 0.14280 0.007945 -0.004734 -0.006519
1.81170 12.54024 2.45937 0.001900 -0.005707 -0.001971
11.07878 13.07865 3.28273 -0.001390 -0.003103 -0.003352
10.51743 12.28051 1.01327 -0.001982 -0.000556 0.000768
1.48145 1.85198 7.60830 0.004521 -0.005616 -0.003466
10.92341 12.24866 7.74708 -0.008152 0.003700 -0.004121
9.80355 1.13784 11.94340 0.000783 0.000592 -0.003625
9.15559 1.89466 0.71039 -0.000259 -0.003368 -0.007286
13.27887 2.68082 1.64666 -0.003668 -0.003183 -0.000686
0.48167 1.87748 12.89393 -0.001298 0.000671 0.007956
8.94836 4.07442 1.18933 0.002722 0.001694 -0.003472
7.04366 5.26143 2.24627 -0.005549 -0.003776 -0.010084
8.50448 4.15516 6.13614 -0.000048 0.000858 -0.007022
10.39934 2.91844 5.07107 -0.003497 0.007753 -0.002104
7.26494 9.11784 7.23926 -0.000742 -0.006022 -0.005765
3.14102 6.17646 7.17963 -0.002347 -0.000978 -0.001745
1.12268 10.16224 9.30252 -0.006303 0.006340 -0.000508
13.43123 12.15408 9.96313 -0.004975 0.002275 -0.002200
3.59698 0.33576 11.53385 -0.003380 0.005125 0.003140
4.76148 11.68746 11.04907 0.000173 0.008898 0.006622
13.24430 3.38319 11.22946 -0.001477 -0.000272 -0.011704
11.51610 3.44205 9.44147 0.003825 0.004296 -0.003394
1.17432 5.02004 6.92589 0.000756 -0.003687 -0.011189
2.91534 4.42067 8.57824 -0.004731 -0.006475 -0.007643
11.81918 7.30304 3.73335 -0.007624 0.008968 0.003313
9.74438 8.43583 8.24021 0.006750 -0.009847 0.001587
7.79439 10.66284 2.48069 -0.001215 -0.005271 0.004637
6.36581 12.55766 1.76829 0.000486 0.000384 -0.004872
7.86025 1.44830 5.00636 0.000909 0.010061 -0.000639
9.29830 13.01517 5.76161 0.004989 -0.000804 0.012731
4.00678 2.72273 3.04015 0.004945 0.003638 0.009095
2.83032 3.46192 0.96372 -0.007309 0.001413 0.001284
5.86708 1.57158 12.05206 -0.001150 -0.005268 0.001326
7.06625 0.87307 0.62262 -0.001257 -0.002093 0.003668
11.28749 6.65154 10.36179 0.006261 -0.002591 0.001595
3.74520 2.90356 12.20212 0.000740 -0.002238 0.000308
-----------------------------------------------------------------------------------
total drift: -0.018826 -0.054670 0.022726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4951802016 eV
energy without entropy= -1428.5440423582 energy(sigma->0) = -1428.51146759
d Force = 0.9865301E-04[ 0.546E-04, 0.143E-03] d Energy = 0.1071027E-03-0.845E-05
d Force =-0.1609270E+00[-0.161E+00,-0.161E+00] d Ewald =-0.1609271E+00 0.182E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4133068E-03 (-0.1851172E-01)
number of electron 692.0000049 magnetization
augmentation part 29.5102943 magnetization
free energy = -0.142849477245E+04 energy without entropy= -0.142854356758E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3067616E-03 (-0.3909690E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5101432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
0.9982
free energy = -0.142849507922E+04 energy without entropy= -0.142854391172E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2145387E-04 (-0.1038626E-04)
number of electron 692.0000049 magnetization
augmentation part 29.5101180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
1.0010 2.0050
free energy = -0.142849505776E+04 energy without entropy= -0.142854388190E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2355519E-06 (-0.4614100E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5101180 magnetization
free energy = -0.142849505753E+04 energy without entropy= -0.142854388780E+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 -57.1247 2 -55.2157 3 -55.2330 4 -57.1463 5 -55.0760
6 -55.2806 7 -55.2978 8 -55.1830 9 -57.2196 10 -57.2397
11 -55.3345 12 -54.4188 13 -54.3018 14 -55.8522 15 -54.3559
16 -54.4723 17 -55.6636 18 -54.2409 19 -54.3390 20 -55.3830
21 -54.3927 22 -54.2294 23 -57.4048 24 -55.5161 25 -55.5136
26 -57.4493 27 -55.4158 28 -55.5226 29 -55.4871 30 -55.3335
31 -57.3831 32 -57.4316 33 -55.3042 34 -54.1091 35 -54.0616
36 -55.4214 37 -53.8713 38 -54.1314 39 -55.5635 40 -54.1280
41 -54.2961 42 -55.2460 43 -54.2568 44 -54.1155 45 -57.2941
46 -55.3205 47 -55.4037 48 -57.2912 49 -55.2712 50 -55.4757
51 -55.2405 52 -55.1866 53 -56.9286 54 -57.4897 55 -55.3657
56 -54.1949 57 -54.2840 58 -55.6939 59 -54.1696 60 -54.2646
61 -55.9743 62 -54.3772 63 -54.5507 64 -55.3951 65 -54.6583
66 -54.5012 67 -57.2061 68 -55.3789 69 -55.3769 70 -57.2681
71 -55.2182 72 -55.3206 73 -55.3666 74 -55.2995 75 -57.3074
76 -57.1599 77 -55.2914 78 -54.1578 79 -54.2109 80 -55.7385
81 -54.1242 82 -54.1716 83 -56.4377 84 -55.0136 85 -55.0121
86 -56.0258 87 -55.1691 88 -54.6053 89 -57.8527 90 -55.5847
91 -55.5915 92 -57.7052 93 -55.3992 94 -55.4263 95 -55.4076
96 -55.3879 97 -57.3346 98 -57.2761 99 -55.4330 100 -54.5295
101 -54.4160 102 -55.8474 103 -54.2996 104 -54.5055 105 -55.4495
106 -53.7770 107 -53.8376 108 -53.6329 109 -53.9658 110 -54.0352
111 -70.2509 112 -70.5967 113 -70.8891 114 -70.8551 115 -70.6769
116 -70.5533 117 -70.5848 118 -70.6779 119 -71.1728 120 -70.7793
121 -77.2437 122 -75.8131 123 -75.7928 124 -75.9227 125 -75.9755
126 -76.8505 127 -76.0774 128 -76.1714 129 -76.1233 130 -76.1334
131 -77.2943 132 -76.0726 133 -75.9261 134 -75.5106 135 -75.7475
136 -77.1809 137 -75.8317 138 -76.0054 139 -75.9964 140 -75.8711
141 -77.1183 142 -76.6730 143 -76.4302 144 -76.0533 145 -75.9696
146 -37.9394 147 -38.0957 148 -37.6082 149 -37.6120 150 -37.7289
151 -37.7450 152 -37.4625 153 -37.4901 154 -37.7277 155 -37.6323
156 -38.3963 157 -38.2003 158 -37.2739 159 -37.3929 160 -36.9443
161 -37.2704 162 -37.3176 163 -37.4092 164 -37.5637 165 -37.4208
166 -38.2689 167 -38.1002 168 -37.2282 169 -37.7042 170 -37.3944
171 -37.4217 172 -37.6134 173 -37.7135 174 -38.0180 175 -37.8480
176 -38.1559 177 -38.2490 178 -37.2543 179 -37.6631 180 -37.3580
181 -37.1858 182 -37.8525 183 -38.0903 184 -38.1729 185 -37.7251
186 -38.3094 187 -38.3468 188 -37.6888 189 -37.7292 190 -37.5866
191 -37.8021 192 -36.8753 193 -37.0341 194 -37.3205 195 -37.5658
196 -39.8301 197 -36.7944
E-fermi : -0.3762 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9635 2.00000
2 -22.6555 2.00000
3 -22.6341 2.00000
4 -22.6047 2.00000
5 -22.6031 2.00000
6 -22.5541 2.00000
7 -22.5459 2.00000
8 -22.5167 2.00000
9 -22.4433 2.00000
10 -22.4206 2.00000
11 -22.3819 2.00000
12 -22.3740 2.00000
13 -22.3367 2.00000
14 -22.2660 2.00000
15 -22.1985 2.00000
16 -22.0809 2.00000
17 -22.0620 2.00000
18 -21.9630 2.00000
19 -21.9097 2.00000
20 -21.8706 2.00000
21 -21.8678 2.00000
22 -21.8367 2.00000
23 -21.7750 2.00000
24 -21.7137 2.00000
25 -21.4867 2.00000
26 -20.2613 2.00000
27 -19.9287 2.00000
28 -19.8675 2.00000
29 -19.8568 2.00000
30 -19.7509 2.00000
31 -19.7123 2.00000
32 -19.7080 2.00000
33 -19.6803 2.00000
34 -19.6375 2.00000
35 -19.3573 2.00000
36 -18.1496 2.00000
37 -18.0799 2.00000
38 -17.9523 2.00000
39 -17.9138 2.00000
40 -17.7267 2.00000
41 -17.2668 2.00000
42 -17.1133 2.00000
43 -17.0956 2.00000
44 -16.9581 2.00000
45 -16.8827 2.00000
46 -16.8249 2.00000
47 -16.7466 2.00000
48 -16.6685 2.00000
49 -16.5699 2.00000
50 -16.3864 2.00000
51 -16.0045 2.00000
52 -15.9331 2.00000
53 -15.8406 2.00000
54 -15.7329 2.00000
55 -15.5987 2.00000
56 -15.3424 2.00000
57 -15.2579 2.00000
58 -15.2306 2.00000
59 -15.0498 2.00000
60 -14.9843 2.00000
61 -14.9679 2.00000
62 -14.7629 2.00000
63 -14.7323 2.00000
64 -14.7030 2.00000
65 -14.4025 2.00000
66 -14.3189 2.00000
67 -14.2711 2.00000
68 -14.1990 2.00000
69 -14.1766 2.00000
70 -14.1538 2.00000
71 -14.0641 2.00000
72 -14.0078 2.00000
73 -13.9650 2.00000
74 -13.9506 2.00000
75 -13.9061 2.00000
76 -13.8472 2.00000
77 -13.6924 2.00000
78 -13.6266 2.00000
79 -13.4709 2.00000
80 -13.3645 2.00000
81 -13.0218 2.00000
82 -12.8994 2.00000
83 -12.8677 2.00000
84 -12.7643 2.00000
85 -12.6400 2.00000
86 -12.5426 2.00000
87 -12.5311 2.00000
88 -12.4851 2.00000
89 -12.4256 2.00000
90 -12.2654 2.00000
91 -12.1511 2.00000
92 -11.9820 2.00000
93 -11.9466 2.00000
94 -11.7169 2.00000
95 -11.6883 2.00000
96 -11.6006 2.00000
97 -11.4422 2.00000
98 -11.4293 2.00000
99 -11.3010 2.00000
100 -11.1873 2.00000
101 -11.1479 2.00000
102 -11.0517 2.00000
103 -11.0226 2.00000
104 -10.9749 2.00000
105 -10.9521 2.00000
106 -10.8777 2.00000
107 -10.8149 2.00000
108 -10.6682 2.00000
109 -10.6277 2.00000
110 -10.5484 2.00000
111 -10.5266 2.00000
112 -10.5065 2.00000
113 -10.3985 2.00000
114 -10.3560 2.00000
115 -10.3140 2.00000
116 -10.2503 2.00000
117 -10.2459 2.00000
118 -10.1806 2.00000
119 -10.1627 2.00000
120 -10.0810 2.00000
121 -10.0346 2.00000
122 -9.9845 2.00000
123 -9.8980 2.00000
124 -9.7784 2.00000
125 -9.6889 2.00000
126 -9.5504 2.00000
127 -9.4500 2.00000
128 -9.3950 2.00000
129 -9.3068 2.00000
130 -9.1961 2.00000
131 -9.1527 2.00000
132 -9.0960 2.00000
133 -9.0739 2.00000
134 -9.0208 2.00000
135 -8.9283 2.00000
136 -8.8397 2.00000
137 -8.7951 2.00000
138 -8.7795 2.00000
139 -8.7649 2.00000
140 -8.6864 2.00000
141 -8.6750 2.00000
142 -8.4428 2.00000
143 -8.3786 2.00000
144 -8.3266 2.00000
145 -8.2628 2.00000
146 -8.1230 2.00000
147 -8.0854 2.00000
148 -8.0569 2.00000
149 -7.9940 2.00000
150 -7.8838 2.00000
151 -7.8415 2.00000
152 -7.8229 2.00000
153 -7.7739 2.00000
154 -7.7629 2.00000
155 -7.6900 2.00000
156 -7.6476 2.00000
157 -7.6040 2.00000
158 -7.5531 2.00000
159 -7.5103 2.00000
160 -7.4039 2.00000
161 -7.3682 2.00000
162 -7.3204 2.00000
163 -7.2787 2.00000
164 -7.1922 2.00000
165 -7.1729 2.00000
166 -7.1362 2.00000
167 -7.1179 2.00000
168 -7.0984 2.00000
169 -7.0947 2.00000
170 -7.0788 2.00000
171 -7.0304 2.00000
172 -7.0090 2.00000
173 -6.9963 2.00000
174 -6.9796 2.00000
175 -6.9406 2.00000
176 -6.9128 2.00000
177 -6.8888 2.00000
178 -6.8662 2.00000
179 -6.8316 2.00000
180 -6.8010 2.00000
181 -6.7901 2.00000
182 -6.7715 2.00000
183 -6.7239 2.00000
184 -6.7183 2.00000
185 -6.6657 2.00000
186 -6.6645 2.00000
187 -6.6368 2.00000
188 -6.6157 2.00000
189 -6.5660 2.00000
190 -6.5498 2.00000
191 -6.5003 2.00000
192 -6.4551 2.00000
193 -6.4361 2.00000
194 -6.4157 2.00000
195 -6.3741 2.00000
196 -6.3560 2.00000
197 -6.3533 2.00000
198 -6.3328 2.00000
199 -6.3135 2.00000
200 -6.2699 2.00000
201 -6.2475 2.00000
202 -6.2034 2.00000
203 -6.1722 2.00000
204 -6.1582 2.00000
205 -6.1234 2.00000
206 -6.1012 2.00000
207 -6.0838 2.00000
208 -6.0746 2.00000
209 -6.0279 2.00000
210 -6.0023 2.00000
211 -5.9818 2.00000
212 -5.9722 2.00000
213 -5.9273 2.00000
214 -5.9186 2.00000
215 -5.8935 2.00000
216 -5.8831 2.00000
217 -5.8678 2.00000
218 -5.8446 2.00000
219 -5.8267 2.00000
220 -5.8028 2.00000
221 -5.7752 2.00000
222 -5.7471 2.00000
223 -5.7296 2.00000
224 -5.6898 2.00000
225 -5.6669 2.00000
226 -5.6583 2.00000
227 -5.6144 2.00000
228 -5.5929 2.00000
229 -5.5533 2.00000
230 -5.5274 2.00000
231 -5.5080 2.00000
232 -5.4944 2.00000
233 -5.4927 2.00000
234 -5.4388 2.00000
235 -5.4281 2.00000
236 -5.3768 2.00000
237 -5.3537 2.00000
238 -5.3341 2.00000
239 -5.3019 2.00000
240 -5.2841 2.00000
241 -5.2603 2.00000
242 -5.2323 2.00000
243 -5.2175 2.00000
244 -5.1828 2.00000
245 -5.1632 2.00000
246 -5.1528 2.00000
247 -5.0957 2.00000
248 -5.0795 2.00000
249 -5.0690 2.00000
250 -5.0548 2.00000
251 -5.0347 2.00000
252 -4.9866 2.00000
253 -4.9570 2.00000
254 -4.9411 2.00000
255 -4.9138 2.00000
256 -4.8947 2.00000
257 -4.8299 2.00000
258 -4.8178 2.00000
259 -4.7931 2.00000
260 -4.7594 2.00000
261 -4.7451 2.00000
262 -4.7128 2.00000
263 -4.6697 2.00000
264 -4.6170 2.00000
265 -4.6064 2.00000
266 -4.5392 2.00000
267 -4.4662 2.00000
268 -4.3726 2.00000
269 -4.3216 2.00000
270 -4.2921 2.00000
271 -4.2702 2.00000
272 -4.1235 2.00000
273 -4.1195 2.00000
274 -4.0874 2.00000
275 -4.0587 2.00000
276 -3.9693 2.00000
277 -3.9656 2.00000
278 -3.8459 2.00000
279 -3.7901 2.00000
280 -3.6834 2.00000
281 -3.5814 2.00000
282 -3.5397 2.00000
283 -3.4281 2.00000
284 -3.4199 2.00000
285 -3.3961 2.00000
286 -3.3852 2.00000
287 -3.2493 2.00000
288 -3.1140 2.00000
289 -3.0370 2.00000
290 -2.9641 2.00000
291 -2.9129 2.00000
292 -2.8825 2.00000
293 -2.8490 2.00000
294 -2.8457 2.00000
295 -2.8261 2.00000
296 -2.7897 2.00000
297 -2.7600 2.00000
298 -2.7293 2.00000
299 -2.7180 2.00000
300 -2.6580 2.00000
301 -2.6120 2.00000
302 -2.6036 2.00000
303 -2.5779 2.00000
304 -2.5374 2.00000
305 -2.4913 2.00000
306 -2.4708 2.00000
307 -2.4516 2.00000
308 -2.3685 2.00000
309 -2.3542 2.00000
310 -2.3481 2.00000
311 -2.3320 2.00000
312 -2.2977 2.00000
313 -2.2792 2.00000
314 -2.2666 2.00000
315 -2.2115 2.00000
316 -2.1957 2.00000
317 -2.1645 2.00000
318 -2.0541 2.00000
319 -1.9671 2.00000
320 -1.9160 2.00000
321 -1.8738 2.00000
322 -1.8400 2.00000
323 -1.8277 2.00000
324 -1.7945 2.00000
325 -1.7831 2.00000
326 -1.7683 2.00000
327 -1.7520 2.00000
328 -1.7197 2.00000
329 -1.6644 2.00000
330 -1.6230 2.00000
331 -1.6168 2.00000
332 -1.5390 2.00000
333 -1.5281 2.00000
334 -1.4829 2.00000
335 -1.4755 2.00000
336 -1.4445 2.00000
337 -1.4301 2.00000
338 -1.3910 2.00000
339 -1.3703 2.00000
340 -1.2985 2.00000
341 -1.1867 2.00000
342 -0.8745 2.00240
343 -0.7010 2.04391
344 -0.6291 2.07045
345 -0.5339 1.97422
346 -0.5131 1.90901
347 0.5086 -0.00000
348 0.6121 -0.00000
349 0.8110 -0.00000
350 0.8695 -0.00000
351 1.0454 -0.00000
352 1.1709 -0.00000
353 1.6260 -0.00000
354 1.6467 -0.00000
355 1.7959 -0.00000
356 1.8187 -0.00000
357 1.8687 -0.00000
358 1.9356 -0.00000
359 1.9510 -0.00000
360 2.1387 -0.00000
361 2.2018 -0.00000
362 2.7039 -0.00000
363 2.9415 -0.00000
364 3.0389 -0.00000
365 3.0498 -0.00000
366 3.1041 -0.00000
367 3.1934 -0.00000
368 3.2157 -0.00000
369 3.2490 -0.00000
370 3.3297 -0.00000
371 3.3445 -0.00000
372 3.3826 -0.00000
373 3.4093 -0.00000
374 3.5021 -0.00000
375 3.5736 -0.00000
376 3.5760 -0.00000
377 3.6158 -0.00000
378 3.6376 -0.00000
379 3.7154 -0.00000
380 3.8012 -0.00000
381 3.8391 -0.00000
382 4.0167 -0.00000
383 4.0971 -0.00000
384 4.2004 -0.00000
385 4.4257 -0.00000
386 4.5926 -0.00000
387 4.6259 -0.00000
388 4.6579 -0.00000
389 4.6817 -0.00000
390 4.6985 -0.00000
391 4.7508 -0.00000
392 4.7833 -0.00000
393 4.8272 -0.00000
394 4.8490 -0.00000
395 4.8963 -0.00000
396 4.9645 0.00000
397 4.9836 0.00000
398 5.0136 0.00000
399 5.0342 0.00000
400 5.0577 0.00000
401 5.0743 0.00000
402 5.1226 0.00000
403 5.1315 0.00000
404 5.1631 0.00000
405 5.2462 0.00000
406 5.2754 0.00000
407 5.4049 0.00000
408 5.4501 0.00000
409 5.4991 0.00000
410 5.5619 0.00000
411 5.6360 0.00000
412 5.7005 0.00000
413 5.7404 0.00000
414 5.8326 0.00000
415 5.9073 0.00000
416 5.9770 0.00000
417 6.0210 0.00000
418 6.1133 0.00000
419 6.1824 0.00000
420 6.2073 0.00000
421 6.2515 0.00000
422 6.3094 0.00000
423 6.3583 0.00000
424 6.3937 0.00000
425 6.4028 0.00000
426 6.4611 0.00000
427 6.5476 0.00000
428 6.5963 0.00000
429 6.6272 0.00000
430 6.7068 0.00000
431 6.7305 0.00000
432 6.7485 0.00000
433 6.7615 0.00000
434 6.8124 0.00000
435 6.8211 0.00000
436 6.8815 0.00000
437 6.9155 0.00000
438 6.9464 0.00000
439 6.9673 0.00000
440 7.0272 0.00000
441 7.0337 0.00000
442 7.0627 0.00000
443 7.1076 0.00000
444 7.1661 0.00000
445 7.1751 0.00000
446 7.2079 0.00000
447 7.2270 0.00000
448 7.2579 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
10.143 13.486 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.486 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.450 -0.032 -0.311 -0.105 -0.004 -0.069
-4.354 2.231 0.284 0.053 0.238 0.067 0.003 0.045
-0.450 0.284 1.888 -0.197 0.245 0.204 -0.039 0.035
-0.032 0.053 -0.197 1.398 0.210 -0.039 0.119 0.027
-0.311 0.238 0.245 0.210 1.525 0.034 0.028 0.130
-0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3805.13818 68.40367 -2984.62325 -199.13354 2297.71954 1134.60651
Hartree 6005.94942 9644.11201 6508.89809 -320.35341 1170.22135 217.15863
E(xc) -2772.64364 -2774.53742 -2772.24249 0.98640 5.91145 4.91464
Local -10835.80108-18440.03319-12216.35357 546.11570 -3394.34986 -1271.55152
n-local -1260.02862 -1258.83369 -1258.09867 -8.10731 -0.01277 -5.21539
augment 137.05170 139.36859 140.80495 -0.36684 2.27819 0.23624
Kinetic 11611.01340 11705.52561 11662.49827 -17.61129 -83.65894 -75.81214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2979204 -15.6953349 -18.8175961 1.5297080 -1.8910561 4.3369712
in kB -12.6488057 -10.2874941 -12.3339776 1.0026458 -1.2394911 2.8426641
external PRESSURE = -11.7567591 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.133E+02 -.767E+02 0.528E+02 0.144E+02 0.790E+02 -.353E+01 -.116E+01 -.227E+01 -.347E-03 -.236E-02 0.152E-02
-.560E+02 0.707E+02 -.959E+02 0.565E+02 -.713E+02 0.965E+02 -.515E+00 0.670E+00 -.584E+00 -.633E-03 -.653E-03 0.151E-02
-.518E+02 -.249E+02 -.193E+02 0.524E+02 0.260E+02 0.190E+02 -.612E+00 -.105E+01 0.195E+00 -.643E-03 0.260E-04 0.990E-03
-.291E+02 -.286E+01 -.414E+01 0.327E+02 0.369E+01 0.679E+01 -.355E+01 -.842E+00 -.266E+01 0.845E-03 -.521E-03 0.211E-02
-.542E+02 -.755E+02 -.458E+01 0.544E+02 0.789E+02 0.291E+01 -.153E+00 -.341E+01 0.169E+01 -.161E-02 0.268E-03 0.599E-03
-.597E+02 -.738E+01 0.260E+01 0.591E+02 0.785E+01 -.376E+01 0.525E+00 -.492E+00 0.114E+01 -.147E-02 0.161E-03 0.150E-02
-.399E+02 0.109E+03 -.429E+02 0.394E+02 -.110E+03 0.426E+02 0.447E+00 0.108E+01 0.278E+00 -.172E-02 -.103E-02 0.256E-02
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.125E+03 0.248E+00 0.293E+01 -.120E+01 -.141E-02 -.329E-03 0.143E-02
-.958E+01 0.697E+02 0.276E+02 0.708E+01 -.705E+02 -.311E+02 0.251E+01 0.815E+00 0.348E+01 -.186E-02 -.113E-02 0.247E-02
-.449E+02 0.231E+02 0.226E+02 0.420E+02 -.250E+02 -.254E+02 0.288E+01 0.195E+01 0.287E+01 -.118E-02 -.206E-03 0.196E-02
-.327E+02 0.229E+02 0.872E+01 0.340E+02 -.204E+02 -.321E+01 -.130E+01 -.254E+01 -.556E+01 -.521E-03 0.129E-02 0.914E-03
-.977E+02 -.431E+02 0.117E+03 0.993E+02 0.438E+02 -.118E+03 -.153E+01 -.675E+00 0.129E+01 -.163E-02 -.429E-03 0.978E-03
-.615E+02 -.898E+02 0.924E+02 0.634E+02 0.912E+02 -.930E+02 -.197E+01 -.145E+01 0.608E+00 -.112E-02 -.982E-03 -.198E-02
0.356E+02 -.392E+01 0.101E+03 -.357E+02 0.670E+00 -.108E+03 0.122E+00 0.326E+01 0.674E+01 -.860E-03 -.116E-02 -.503E-02
0.147E+03 0.600E+02 -.547E+01 -.148E+03 -.606E+02 0.654E+01 0.135E+01 0.605E+00 -.104E+01 -.124E-02 0.378E-03 -.246E-02
0.129E+03 0.993E+02 0.452E+01 -.131E+03 -.100E+03 -.449E+01 0.147E+01 0.902E+00 -.193E-01 -.292E-03 0.151E-02 -.169E-02
-.138E+02 -.723E+02 0.717E+02 0.174E+02 0.788E+02 -.700E+02 -.363E+01 -.655E+01 -.172E+01 0.549E-03 0.219E-02 -.914E-03
-.104E+03 0.965E+01 0.631E+02 0.106E+03 -.113E+02 -.633E+02 -.197E+01 0.163E+01 0.275E+00 0.567E-03 0.450E-03 -.738E-03
-.141E+03 -.166E+02 0.230E+02 0.143E+03 0.162E+02 -.234E+02 -.224E+01 0.415E+00 0.323E+00 0.474E-03 -.817E-03 -.238E-03
-.264E+02 -.204E+01 0.362E+02 0.238E+02 -.331E+01 -.393E+02 0.253E+01 0.536E+01 0.317E+01 -.174E-03 -.169E-02 -.270E-03
0.625E+02 -.836E+02 0.123E+02 -.639E+02 0.844E+02 -.116E+02 0.143E+01 -.814E+00 -.716E+00 -.800E-03 -.636E-03 -.663E-03
0.916E+02 -.600E+02 0.643E+02 -.936E+02 0.600E+02 -.643E+02 0.200E+01 -.516E-01 0.536E-01 -.510E-03 0.508E-03 -.105E-02
-.343E+02 -.165E+02 -.257E+02 0.352E+02 0.201E+02 0.280E+02 -.942E+00 -.354E+01 -.232E+01 0.118E-02 -.230E-02 0.224E-02
-.428E+02 0.287E+02 -.465E+02 0.438E+02 -.286E+02 0.474E+02 -.960E+00 -.402E-01 -.917E+00 0.873E-03 -.425E-03 0.105E-02
0.344E+02 -.471E+02 -.107E+02 -.349E+02 0.482E+02 0.111E+02 0.466E+00 -.111E+01 -.334E+00 0.497E-03 0.373E-03 -.951E-04
-.295E+02 -.313E+02 -.224E+02 0.311E+02 0.343E+02 0.254E+02 -.156E+01 -.298E+01 -.296E+01 0.918E-03 0.431E-03 0.993E-03
0.106E+03 -.648E+02 -.263E+01 -.108E+03 0.666E+02 0.136E+01 0.233E+01 -.180E+01 0.129E+01 0.446E-03 -.710E-04 -.124E-02
0.985E+02 -.196E+02 -.289E+02 -.994E+02 0.196E+02 0.281E+02 0.900E+00 0.124E-01 0.765E+00 0.168E-02 0.209E-03 -.109E-02
0.293E+02 0.523E+02 -.661E+02 -.289E+02 -.536E+02 0.659E+02 -.387E+00 0.126E+01 0.119E+00 0.217E-02 -.606E-03 -.603E-04
-.468E+02 0.828E+02 -.778E+02 0.493E+02 -.849E+02 0.795E+02 -.249E+01 0.216E+01 -.170E+01 0.126E-02 -.718E-03 0.579E-03
0.830E+02 0.257E+02 -.413E+02 -.850E+02 -.287E+02 0.389E+02 0.204E+01 0.299E+01 0.249E+01 0.269E-02 0.858E-03 0.266E-03
0.650E+02 0.177E+02 -.501E+02 -.663E+02 -.214E+02 0.484E+02 0.126E+01 0.373E+01 0.174E+01 0.309E-02 0.774E-03 -.593E-03
0.791E+02 -.560E+02 -.594E+02 -.749E+02 0.615E+02 0.603E+02 -.417E+01 -.550E+01 -.894E+00 0.148E-02 -.698E-03 -.429E-03
0.275E+02 0.596E+02 -.143E+03 -.271E+02 -.609E+02 0.145E+03 -.390E+00 0.134E+01 -.252E+01 0.469E-03 -.827E-04 -.859E-03
-.393E+02 0.549E+02 -.126E+03 0.403E+02 -.554E+02 0.127E+03 -.106E+01 0.486E+00 -.148E+01 0.773E-03 0.539E-03 -.648E-03
0.713E+02 0.125E+02 -.372E+01 -.767E+02 -.172E+02 0.345E+01 0.540E+01 0.469E+01 0.259E+00 0.148E-02 0.713E-03 -.117E-03
0.116E+03 -.860E+02 0.767E+02 -.116E+03 0.886E+02 -.788E+02 0.624E+00 -.260E+01 0.217E+01 0.150E-02 -.252E-03 -.591E-03
0.134E+03 -.800E+02 0.653E+02 -.135E+03 0.810E+02 -.674E+02 0.106E+01 -.969E+00 0.208E+01 0.207E-02 -.747E-03 -.561E-03
-.418E+02 -.744E+01 -.549E+02 0.435E+02 0.967E+01 0.613E+02 -.167E+01 -.221E+01 -.640E+01 -.274E-03 -.153E-02 -.687E-03
-.162E+03 0.352E+01 0.295E+01 0.164E+03 -.416E+01 -.411E+01 -.203E+01 0.630E+00 0.115E+01 -.161E-02 -.141E-02 0.999E-03
-.188E+03 -.175E+02 -.238E+02 0.191E+03 0.171E+02 0.239E+02 -.219E+01 0.386E+00 -.122E+00 -.136E-02 -.127E-02 0.109E-02
-.767E+02 -.291E+02 0.202E+02 0.760E+02 0.281E+02 -.267E+02 0.690E+00 0.102E+01 0.651E+01 0.829E-03 -.792E-03 0.349E-03
0.801E+02 -.503E+02 -.391E+02 -.815E+02 0.508E+02 0.398E+02 0.141E+01 -.500E+00 -.655E+00 0.206E-02 -.918E-03 -.181E-03
0.129E+03 -.923E+01 -.143E+02 -.132E+03 0.948E+01 0.140E+02 0.213E+01 -.258E+00 0.303E+00 0.171E-02 -.109E-02 -.799E-03
-.290E+02 -.873E+01 -.347E+02 0.287E+02 0.107E+02 0.385E+02 0.261E+00 -.201E+01 -.386E+01 0.146E-02 0.143E-02 -.116E-02
0.493E+02 0.286E+02 0.869E+01 -.501E+02 -.289E+02 -.770E+01 0.851E+00 0.286E+00 -.979E+00 0.399E-03 0.704E-03 -.394E-03
-.508E+02 -.620E+02 0.587E+02 0.515E+02 0.630E+02 -.582E+02 -.611E+00 -.995E+00 -.473E+00 0.569E-03 0.332E-03 -.697E-03
-.394E+02 -.487E+02 0.127E+02 0.386E+02 0.495E+02 -.859E+01 0.772E+00 -.714E+00 -.409E+01 0.340E-03 -.298E-03 -.866E-03
-.102E+03 -.788E+02 0.989E+02 0.104E+03 0.806E+02 -.990E+02 -.245E+01 -.184E+01 0.130E+00 0.138E-03 0.253E-03 -.768E-03
-.199E+02 -.180E+02 0.914E+02 0.207E+02 0.179E+02 -.921E+02 -.793E+00 0.629E-01 0.613E+00 -.268E-03 0.444E-04 -.372E-03
0.113E+03 0.448E+02 0.795E+02 -.114E+03 -.455E+02 -.798E+02 0.873E+00 0.692E+00 0.317E+00 -.327E-03 -.133E-03 -.996E-04
0.139E+03 0.828E+02 0.267E+02 -.141E+03 -.850E+02 -.264E+02 0.259E+01 0.225E+01 -.271E+00 -.629E-03 0.222E-03 0.499E-03
0.739E+02 0.298E+02 0.621E+02 -.727E+02 -.309E+02 -.657E+02 -.122E+01 0.116E+01 0.361E+01 -.181E-02 -.107E-02 0.153E-03
-.185E+02 -.443E+02 0.118E+02 0.175E+02 0.477E+02 -.163E+02 0.990E+00 -.342E+01 0.449E+01 -.119E-02 0.967E-03 -.109E-02
0.376E+02 -.155E+02 -.691E+02 -.393E+02 0.172E+02 0.748E+02 0.171E+01 -.176E+01 -.571E+01 -.772E-03 -.954E-03 0.323E-03
0.160E+03 0.221E+02 0.442E+01 -.163E+03 -.229E+02 -.595E+01 0.245E+01 0.746E+00 0.153E+01 -.950E-04 -.515E-03 0.104E-03
0.156E+03 0.156E+02 -.282E+02 -.158E+03 -.163E+02 0.279E+02 0.152E+01 0.618E+00 0.254E+00 -.202E-03 -.256E-03 -.164E-02
-.153E+02 -.381E+02 -.258E+02 0.171E+02 0.363E+02 0.186E+02 -.175E+01 0.182E+01 0.728E+01 -.186E-03 -.546E-03 -.362E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.172E+01 -.705E+00 -.868E+00 0.902E-03 -.440E-03 -.487E-03
-.144E+03 -.388E+02 -.993E+02 0.147E+03 0.386E+02 0.997E+02 -.226E+01 0.269E+00 -.350E+00 -.310E-03 -.953E-03 -.178E-03
0.262E+01 -.263E+02 -.154E+02 -.865E+01 0.298E+02 0.178E+02 0.601E+01 -.346E+01 -.245E+01 -.267E-02 0.210E-02 0.401E-03
0.373E+02 -.377E+02 0.104E+03 -.378E+02 0.383E+02 -.107E+03 0.475E+00 -.542E+00 0.261E+01 -.942E-03 0.795E-03 0.142E-03
0.970E+02 -.629E+02 0.128E+03 -.979E+02 0.638E+02 -.129E+03 0.897E+00 -.927E+00 0.110E+01 -.349E-04 0.250E-03 0.233E-03
0.306E+02 0.403E+02 0.478E+02 -.270E+02 -.442E+02 -.508E+02 -.363E+01 0.389E+01 0.306E+01 -.528E-03 0.107E-02 -.133E-02
-.172E+02 0.499E+02 -.114E+03 0.171E+02 -.496E+02 0.115E+03 0.318E-01 -.197E+00 -.926E+00 0.477E-03 0.771E-03 -.894E-03
-.762E+02 0.533E+02 -.942E+02 0.772E+02 -.541E+02 0.954E+02 -.978E+00 0.775E+00 -.114E+01 0.124E-03 0.970E-03 0.728E-03
0.555E+02 -.137E+01 0.406E+02 -.572E+02 0.402E+01 -.378E+02 0.167E+01 -.269E+01 -.282E+01 -.553E-03 -.166E-03 -.275E-02
0.827E+02 0.509E+02 0.436E+02 -.839E+02 -.514E+02 -.432E+02 0.111E+01 0.564E+00 -.401E+00 -.126E-02 0.124E-02 -.125E-02
-.301E+02 -.228E+02 0.200E+02 0.303E+02 0.238E+02 -.194E+02 -.147E+00 -.944E+00 -.668E+00 -.652E-03 0.178E-03 -.166E-02
0.390E+02 -.981E+01 0.208E+02 -.415E+02 0.116E+02 -.177E+02 0.243E+01 -.176E+01 -.307E+01 0.233E-03 -.646E-03 -.200E-02
-.117E+03 -.443E+02 -.404E+01 0.119E+03 0.464E+02 0.396E+01 -.266E+01 -.211E+01 0.742E-01 0.480E-04 0.920E-03 -.578E-03
-.792E+02 0.189E+02 -.184E+02 0.803E+02 -.187E+02 0.180E+02 -.108E+01 -.267E+00 0.342E+00 -.992E-03 0.313E-03 -.299E-03
0.582E+02 0.920E+02 0.670E+00 -.588E+02 -.927E+02 -.141E+01 0.565E+00 0.744E+00 0.736E+00 -.152E-02 0.531E-03 -.365E-03
0.139E+03 0.960E+02 0.387E+02 -.142E+03 -.978E+02 -.389E+02 0.240E+01 0.177E+01 0.195E+00 -.117E-02 0.840E-03 -.988E-03
-.685E+01 0.752E+02 0.295E+01 0.933E+01 -.775E+02 -.566E+01 -.244E+01 0.225E+01 0.269E+01 -.309E-02 -.146E-02 -.605E-03
-.524E+02 0.451E+02 -.427E+02 0.536E+02 -.480E+02 0.397E+02 -.120E+01 0.289E+01 0.292E+01 -.947E-03 -.158E-02 -.180E-02
-.179E+02 0.132E+01 -.744E+02 0.149E+02 0.400E+01 0.765E+02 0.299E+01 -.533E+01 -.211E+01 -.171E-02 0.303E-04 -.223E-03
0.774E+02 0.654E+02 0.539E+02 -.792E+02 -.670E+02 -.553E+02 0.179E+01 0.161E+01 0.149E+01 -.210E-02 0.721E-03 -.372E-03
0.720E+02 0.624E+02 0.145E+02 -.741E+02 -.632E+02 -.149E+02 0.208E+01 0.804E+00 0.333E+00 -.113E-02 -.272E-03 -.320E-03
-.747E+02 0.337E+02 -.646E+02 0.779E+02 -.403E+02 0.632E+02 -.328E+01 0.659E+01 0.136E+01 -.173E-02 -.957E-03 -.515E-03
-.144E+03 -.652E+02 -.145E+03 0.146E+03 0.664E+02 0.145E+03 -.170E+01 -.117E+01 -.868E+00 -.175E-02 0.555E-03 0.268E-04
-.154E+03 -.237E+02 -.147E+03 0.157E+03 0.238E+02 0.149E+03 -.257E+01 -.819E-01 -.147E+01 -.529E-03 -.387E-03 0.484E-05
-.466E+02 -.547E+02 0.327E+02 0.436E+02 0.546E+02 -.366E+02 0.300E+01 0.141E+00 0.389E+01 -.127E-02 -.111E-02 -.188E-02
0.192E+00 -.716E+02 -.470E+02 0.480E+00 0.728E+02 0.491E+02 -.660E+00 -.123E+01 -.202E+01 -.973E-04 0.499E-03 -.671E-03
0.118E+03 0.362E+00 0.122E+02 -.120E+03 -.141E+01 -.115E+02 0.202E+01 0.107E+01 -.793E+00 0.644E-03 -.531E-03 0.664E-04
-.212E+02 0.829E+01 0.829E+02 0.248E+02 -.118E+02 -.793E+02 -.369E+01 0.348E+01 -.362E+01 0.847E-04 -.497E-03 -.192E-02
-.835E+02 -.708E+02 0.156E+03 0.851E+02 0.714E+02 -.158E+03 -.159E+01 -.600E+00 0.141E+01 -.288E-03 -.157E-02 -.102E-02
-.134E+03 -.562E+02 0.688E+02 0.137E+03 0.560E+02 -.689E+02 -.320E+01 0.174E+00 0.137E+00 -.108E-02 -.184E-02 -.476E-03
0.409E+02 -.238E+02 0.550E+02 -.415E+02 0.282E+02 -.574E+02 0.557E+00 -.442E+01 0.251E+01 0.149E-02 -.266E-03 -.185E-02
0.927E+01 -.264E+02 -.195E+02 -.996E+01 0.280E+02 0.194E+02 0.692E+00 -.153E+01 0.749E-01 0.632E-03 0.985E-03 -.188E-02
-.760E+02 0.743E+01 0.111E+03 0.761E+02 -.656E+01 -.113E+03 -.813E-01 -.864E+00 0.139E+01 0.125E-03 -.307E-03 -.296E-03
-.152E+02 -.258E+02 0.962E+02 0.129E+02 0.299E+02 -.977E+02 0.229E+01 -.401E+01 0.156E+01 0.119E-03 -.149E-02 -.546E-03
-.131E+03 0.540E+02 0.167E+03 0.132E+03 -.546E+02 -.170E+03 -.866E+00 0.587E+00 0.296E+01 -.370E-04 -.273E-04 0.405E-03
-.105E+03 0.533E+02 0.798E+02 0.105E+03 -.540E+02 -.805E+02 -.517E+00 0.743E+00 0.695E+00 0.215E-03 -.462E-03 0.562E-03
-.452E+02 -.307E+01 -.803E+02 0.454E+02 0.277E+01 0.812E+02 -.214E+00 0.297E+00 -.837E+00 0.340E-03 0.162E-03 -.201E-03
0.233E+02 -.375E+02 -.136E+03 -.249E+02 0.384E+02 0.138E+03 0.159E+01 -.868E+00 -.268E+01 0.737E-03 0.713E-03 -.125E-02
-.180E+02 0.211E+02 -.451E+02 0.203E+02 -.247E+02 0.461E+02 -.227E+01 0.360E+01 -.111E+01 0.129E-03 -.285E-04 0.181E-02
-.279E+02 0.707E+02 0.371E+02 0.304E+02 -.738E+02 -.347E+02 -.254E+01 0.305E+01 -.236E+01 0.842E-03 -.127E-02 0.248E-02
0.407E+02 -.332E+02 0.623E+02 -.438E+02 0.381E+02 -.646E+02 0.316E+01 -.489E+01 0.233E+01 0.384E-04 0.133E-03 0.136E-02
0.656E+02 0.832E+02 0.157E+03 -.663E+02 -.848E+02 -.158E+03 0.610E+00 0.163E+01 0.112E+01 -.219E-03 -.151E-02 0.482E-03
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.487E+02 -.163E+03 0.987E+00 0.828E+00 0.173E+01 -.419E-03 -.803E-03 0.836E-04
0.185E+02 0.141E+02 0.298E+02 -.142E+02 -.195E+02 -.285E+02 -.430E+01 0.551E+01 -.134E+01 0.577E-03 0.252E-03 0.765E-03
-.906E+01 -.110E+03 -.660E+02 0.938E+01 0.112E+03 0.673E+02 -.315E+00 -.191E+01 -.126E+01 0.129E-02 -.291E-03 0.111E-02
-.449E+02 -.958E+02 -.713E+02 0.458E+02 0.965E+02 0.727E+02 -.917E+00 -.675E+00 -.136E+01 0.652E-03 0.587E-04 0.121E-02
0.634E+02 -.417E+01 0.322E+02 -.675E+02 0.607E+01 -.387E+02 0.406E+01 -.189E+01 0.648E+01 0.308E-03 0.138E-02 0.995E-03
0.112E+03 -.487E+02 -.871E+02 -.114E+03 0.497E+02 0.890E+02 0.188E+01 -.999E+00 -.191E+01 -.160E-02 0.240E-02 0.572E-03
0.108E+03 -.741E+02 -.426E+02 -.109E+03 0.747E+02 0.422E+02 0.965E+00 -.682E+00 0.354E+00 -.153E-02 0.165E-02 0.656E-03
0.453E+02 -.429E+02 0.294E+02 -.466E+02 0.438E+02 -.313E+02 0.129E+01 -.842E+00 0.182E+01 -.116E-02 0.518E-03 0.389E-03
-.269E+02 0.453E+02 0.580E+02 0.266E+02 -.451E+02 -.591E+02 0.326E+00 -.215E+00 0.108E+01 0.289E-03 -.195E-03 -.883E-03
-.609E+02 0.713E+02 0.533E+02 0.620E+02 -.717E+02 -.545E+02 -.106E+01 0.465E+00 0.124E+01 0.110E-02 0.428E-04 -.107E-02
0.108E+03 0.553E+01 0.643E+02 -.113E+03 -.533E+01 -.658E+02 0.498E+01 -.181E+00 0.152E+01 0.151E-03 -.154E-02 0.124E-02
-.130E+03 0.353E+02 -.853E+01 0.138E+03 -.365E+02 0.756E+01 -.827E+01 0.117E+01 0.996E+00 -.161E-02 -.106E-03 0.255E-02
-.411E+02 0.389E+02 0.496E+02 0.429E+02 -.405E+02 -.526E+02 -.177E+01 0.163E+01 0.302E+01 0.275E-03 -.115E-02 0.113E-02
0.827E+02 -.725E+02 -.121E+03 -.838E+02 0.750E+02 0.125E+03 0.108E+01 -.249E+01 -.472E+01 0.370E-02 0.109E-02 -.442E-03
-.968E+02 -.142E+02 0.730E+02 0.100E+03 0.132E+02 -.754E+02 -.358E+01 0.105E+01 0.235E+01 0.110E-02 -.962E-04 -.188E-02
0.697E+02 0.262E+01 -.751E+02 -.680E+02 -.414E+01 0.771E+02 -.168E+01 0.152E+01 -.203E+01 -.562E-03 -.401E-03 0.739E-03
0.307E+02 0.623E+02 0.117E+03 -.324E+02 -.640E+02 -.120E+03 0.171E+01 0.172E+01 0.352E+01 0.988E-03 0.146E-03 -.333E-02
-.412E+00 0.222E+02 -.135E+03 0.847E+00 -.227E+02 0.141E+03 -.452E+00 0.533E+00 -.543E+01 -.128E-02 -.180E-02 -.161E-02
0.116E+02 0.897E+02 0.831E+02 -.146E+02 -.966E+02 -.854E+02 0.306E+01 0.694E+01 0.237E+01 0.127E-02 -.163E-02 -.331E-02
0.657E+02 -.274E+02 0.684E+02 -.668E+02 0.280E+02 -.702E+02 0.108E+01 -.579E+00 0.175E+01 0.356E-03 -.109E-02 0.194E-02
0.133E+03 0.900E+01 0.203E+02 -.158E+03 -.241E+02 0.969E+01 0.246E+02 0.151E+02 -.300E+02 -.121E-02 0.115E-02 -.259E-02
0.622E+02 0.173E+03 -.167E+03 -.817E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.122E+02 0.196E-03 -.249E-03 -.169E-04
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.350E+02 -.475E-03 0.111E-02 0.812E-03
-.262E+02 0.284E+03 -.140E+03 0.351E+02 -.328E+03 0.175E+03 -.892E+01 0.432E+02 -.347E+02 -.502E-02 0.188E-02 0.119E-02
-.170E+03 -.276E+03 0.229E+02 0.184E+03 0.329E+03 -.304E+02 -.140E+02 -.533E+02 0.755E+01 -.156E-02 -.505E-03 0.280E-02
-.643E+02 -.230E+02 0.104E+03 0.845E+02 0.353E+02 -.142E+03 -.202E+02 -.123E+02 0.374E+02 0.114E-04 -.647E-03 0.814E-03
-.102E+03 0.248E+03 -.120E+03 0.129E+03 -.296E+03 0.137E+03 -.273E+02 0.474E+02 -.163E+02 -.114E-02 -.223E-02 0.376E-02
0.157E+03 -.630E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.165E+02 0.363E+02 -.391E-03 0.658E-03 -.803E-03
-.116E+03 0.814E+02 -.250E+03 0.158E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.357E-02 0.298E-03 -.715E-03
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.909E+02 0.328E+02 -.441E+02 0.926E+01 0.334E-02 0.181E-02 -.334E-02
-.156E+03 -.260E+02 -.142E+03 0.187E+03 0.183E+02 0.169E+03 -.312E+02 0.771E+01 -.278E+02 -.205E-03 0.176E-02 0.658E-03
-.238E+02 0.216E+03 0.983E+01 -.277E+01 -.262E+03 -.196E+02 0.266E+02 0.461E+02 0.975E+01 0.198E-03 -.315E-03 -.116E-02
-.246E+03 -.247E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.460E-04 -.106E-02 0.294E-03
0.345E+03 0.131E+03 0.816E+01 -.395E+03 -.151E+03 0.144E+01 0.502E+02 0.198E+02 -.960E+01 -.245E-02 -.716E-03 0.339E-03
-.251E+03 -.101E+03 -.262E+03 0.283E+03 0.105E+03 0.303E+03 -.316E+02 -.404E+01 -.408E+02 -.180E-02 -.287E-02 -.132E-02
-.213E+03 -.564E+02 -.194E+03 0.234E+03 0.825E+02 0.219E+03 -.210E+02 -.261E+02 -.249E+02 -.304E-03 -.661E-03 -.191E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.349E-02 -.940E-03 -.383E-02
-.112E+03 -.668E+02 0.195E+03 0.156E+03 0.921E+02 -.215E+03 -.441E+02 -.254E+02 0.199E+02 0.162E-02 -.138E-03 -.745E-03
0.218E+03 0.159E+03 0.152E+02 -.269E+03 -.178E+03 -.583E+01 0.506E+02 0.187E+02 -.934E+01 0.315E-04 0.122E-03 -.661E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.382E+02 -.156E+02 -.735E-03 0.505E-03 -.325E-02
0.113E+03 -.982E+02 -.963E+02 -.121E+03 0.126E+03 0.129E+03 0.824E+01 -.278E+02 -.331E+02 0.121E-02 0.109E-02 0.164E-02
0.217E+03 0.523E+02 -.135E+03 -.243E+03 -.627E+02 0.181E+03 0.253E+02 0.104E+02 -.455E+02 0.218E-03 -.242E-03 0.287E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.352E+03 -.341E+02 0.258E+02 0.373E+02 -.226E-02 -.167E-02 -.497E-04
0.880E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.315E+03 0.240E+02 -.270E+02 -.412E+02 0.202E-02 -.215E-03 -.990E-03
-.104E+02 0.827E+02 0.275E+03 0.173E+02 -.822E+02 -.331E+03 -.691E+01 -.515E+00 0.559E+02 0.188E-02 -.131E-04 0.197E-02
-.105E+02 -.422E+02 0.222E+01 0.107E+02 0.478E+02 -.450E+01 -.213E+00 -.556E+01 0.227E+01 -.441E-03 0.592E-04 0.189E-03
-.426E+01 0.564E+02 -.475E+02 0.374E+01 -.618E+02 0.499E+02 0.520E+00 0.536E+01 -.245E+01 -.143E-03 0.364E-03 0.258E-04
-.425E+02 -.139E+02 0.546E+02 0.459E+02 0.154E+02 -.592E+02 -.339E+01 -.144E+01 0.458E+01 -.363E-03 -.212E-03 0.481E-03
-.243E+02 -.424E+02 0.186E+02 0.281E+02 0.468E+02 -.182E+02 -.385E+01 -.439E+01 -.439E+00 -.439E-03 -.497E-03 -.148E-03
0.607E+02 0.204E+02 -.200E+02 -.643E+02 -.215E+02 0.243E+02 0.360E+01 0.111E+01 -.437E+01 -.293E-03 -.244E-03 -.485E-03
0.564E+02 0.468E+02 -.275E+01 -.604E+02 -.511E+02 0.221E+01 0.393E+01 0.427E+01 0.543E+00 -.113E-03 -.666E-04 -.449E-03
-.347E+02 0.258E+02 0.195E+02 0.384E+02 -.301E+02 -.213E+02 -.362E+01 0.431E+01 0.182E+01 0.236E-03 -.786E-04 -.217E-03
-.640E+02 -.488E+01 -.144E+01 0.699E+02 0.507E+01 0.202E+01 -.584E+01 -.194E+00 -.585E+00 0.124E-03 -.328E-03 -.117E-03
0.288E+02 -.350E+02 -.116E+02 -.322E+02 0.392E+02 0.139E+02 0.335E+01 -.420E+01 -.229E+01 -.429E-03 -.101E-03 -.190E-03
0.441E+02 0.112E+01 0.174E+02 -.498E+02 -.194E+01 -.174E+02 0.579E+01 0.828E+00 0.278E-01 -.277E-03 0.839E-04 -.237E-03
0.398E+02 -.228E+02 0.239E+01 -.440E+02 0.262E+02 -.496E+01 0.416E+01 -.336E+01 0.256E+01 -.542E-04 0.327E-04 -.736E-04
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.343E+02 0.276E+02 -.427E+01 0.330E+01 -.253E+01 0.126E-03 -.147E-04 -.534E-05
-.223E+01 0.380E+02 -.616E+02 0.234E+01 -.425E+02 0.655E+02 -.111E+00 0.452E+01 -.396E+01 0.199E-03 0.156E-04 -.174E-03
-.429E+02 0.233E+02 -.558E+02 0.470E+02 -.236E+02 0.600E+02 -.406E+01 0.245E+00 -.417E+01 0.192E-03 0.201E-03 -.267E-03
0.322E+02 -.249E+02 0.331E+02 -.324E+02 0.296E+02 -.368E+02 0.259E+00 -.470E+01 0.370E+01 0.170E-03 -.497E-04 -.185E-04
0.403E+02 -.270E+02 0.350E+02 -.446E+02 0.276E+02 -.390E+02 0.436E+01 -.573E+00 0.396E+01 0.417E-03 -.804E-04 0.321E-04
-.561E+02 0.215E+01 0.158E+02 0.605E+02 -.353E+01 -.195E+02 -.434E+01 0.138E+01 0.370E+01 -.508E-03 -.194E-03 0.241E-03
-.710E+02 -.913E+01 -.117E+02 0.766E+02 0.934E+01 0.133E+02 -.561E+01 -.210E+00 -.167E+01 -.399E-03 -.275E-03 0.129E-03
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.303E+02 0.268E+02 0.432E+01 -.158E+01 -.356E+01 0.329E-03 -.119E-03 -.505E-04
0.751E+02 -.190E+01 0.979E+01 -.807E+02 0.153E+01 -.115E+02 0.559E+01 0.375E+00 0.167E+01 0.454E-03 -.137E-03 -.241E-03
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.304E+02 -.470E+01 -.361E+01 0.263E+00 -.180E-03 0.203E-03 -.174E-03
0.484E+02 0.328E+02 -.623E+01 -.531E+02 -.364E+02 0.647E+01 0.468E+01 0.362E+01 -.244E+00 -.160E-03 -.111E-03 0.143E-03
0.654E+02 0.181E+02 0.124E+02 -.695E+02 -.203E+02 -.161E+02 0.417E+01 0.219E+01 0.375E+01 0.182E-03 -.101E-03 0.757E-05
0.652E+02 0.122E+02 -.873E+01 -.708E+02 -.125E+02 0.103E+02 0.556E+01 0.221E+00 -.155E+01 0.268E-03 0.683E-04 -.172E-03
-.621E+02 -.322E+02 -.494E+02 0.661E+02 0.339E+02 0.533E+02 -.402E+01 -.168E+01 -.383E+01 0.495E-03 0.120E-03 0.202E-03
-.711E+02 -.814E+01 -.314E+02 0.768E+02 0.788E+01 0.301E+02 -.576E+01 0.259E+00 0.132E+01 0.298E-05 0.326E-04 0.646E-04
0.120E+02 -.688E+01 0.422E+02 -.113E+02 0.716E+01 -.481E+02 -.714E+00 -.277E+00 0.589E+01 0.150E-03 0.347E-04 0.172E-03
0.484E+02 -.341E+02 0.471E+02 -.523E+02 0.370E+02 -.504E+02 0.386E+01 -.284E+01 0.329E+01 0.262E-03 -.107E-03 0.279E-03
-.190E+01 0.146E+02 -.593E+02 0.146E+01 -.144E+02 0.650E+02 0.440E+00 -.228E+00 -.568E+01 0.269E-03 0.521E-04 -.107E-03
-.376E+02 0.287E+02 -.380E+02 0.415E+02 -.313E+02 0.412E+02 -.400E+01 0.267E+01 -.316E+01 0.281E-03 0.673E-04 0.405E-03
-.403E+02 -.250E+02 -.962E+01 0.450E+02 0.286E+02 0.971E+01 -.473E+01 -.359E+01 -.104E+00 0.446E-03 0.346E-03 -.161E-03
0.557E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.336E+01 0.106E+00 -.243E-03 0.189E-03 -.157E-03
0.414E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.322E+01 0.444E+01 0.244E+01 -.127E-03 0.511E-04 -.288E-04
0.479E+02 0.296E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.289E-01 0.822E+00 0.880E-05 -.783E-04 0.950E-04
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.371E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 -.825E-04 0.382E-03 0.196E-03
-.680E+02 -.667E+01 -.525E+02 0.737E+02 0.599E+01 0.540E+02 -.576E+01 0.691E+00 -.153E+01 0.210E-03 0.133E-03 0.222E-03
0.588E+01 -.262E+02 -.578E+02 -.756E+01 0.278E+02 0.630E+02 0.168E+01 -.165E+01 -.519E+01 -.228E-03 0.195E-03 -.162E-03
0.732E+02 0.113E+02 -.349E+00 -.789E+02 -.121E+02 0.150E+01 0.572E+01 0.807E+00 -.116E+01 0.128E-04 -.627E-04 -.149E-04
-.337E+02 -.271E+02 0.654E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.516E+01 -.236E-03 -.209E-03 -.147E-03
-.409E+02 -.188E+02 0.140E+02 0.466E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.993E+00 -.648E-03 -.221E-03 0.749E-04
-.404E+02 0.217E+02 0.635E+02 0.427E+02 -.230E+02 -.687E+02 -.230E+01 0.135E+01 0.525E+01 0.135E-03 -.519E-04 0.755E-04
0.241E+02 -.178E+02 -.569E+02 -.265E+02 0.192E+02 0.621E+02 0.240E+01 -.137E+01 -.522E+01 0.923E-04 0.310E-03 -.124E-03
0.229E+02 0.499E+02 0.552E+02 -.229E+02 -.549E+02 -.583E+02 0.686E-01 0.503E+01 0.301E+01 -.108E-03 -.485E-03 -.735E-04
0.382E+02 0.217E+02 0.613E+02 -.417E+02 -.224E+02 -.660E+02 0.354E+01 0.630E+00 0.462E+01 -.142E-03 -.409E-03 -.138E-03
-.197E+00 -.461E+02 -.373E+02 0.102E+00 0.512E+02 0.402E+02 0.953E-01 -.507E+01 -.296E+01 0.188E-03 -.145E-03 0.331E-04
-.277E+02 -.339E+02 -.468E+02 0.310E+02 0.344E+02 0.515E+02 -.335E+01 -.495E+00 -.477E+01 -.998E-05 -.192E-03 -.769E-05
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.139E+01 -.535E+01 -.313E-03 0.303E-03 0.224E-03
0.438E+02 -.296E+02 -.179E+02 -.486E+02 0.327E+02 0.184E+02 0.482E+01 -.311E+01 -.435E+00 -.612E-04 0.174E-03 0.161E-03
-.141E+02 0.262E+02 0.246E+02 0.163E+02 -.278E+02 -.297E+02 -.219E+01 0.153E+01 0.507E+01 0.347E-03 -.393E-04 -.120E-03
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.482E+00 0.522E-03 -.131E-03 -.147E-03
0.557E+02 0.257E+01 0.320E+02 -.613E+02 -.444E+01 -.363E+02 0.556E+01 0.186E+01 0.434E+01 -.300E-03 -.106E-03 0.215E-05
0.935E+01 -.177E+02 0.172E+02 -.123E+02 0.195E+02 -.221E+02 0.293E+01 -.180E+01 0.486E+01 -.200E-03 0.106E-03 0.186E-04
-----------------------------------------------------------------------------------------------
0.885E+01 0.515E+01 0.606E+02 0.204E-12 -.533E-13 -.104E-11 -.884E+01 -.518E+01 -.605E+02 -.169E-01 -.230E-01 -.290E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61068 6.01511 11.89142 -0.018177 -0.049250 0.010766
0.30179 6.71664 12.49405 0.018584 0.018557 0.009626
0.38701 7.99162 11.91618 -0.014095 -0.001577 -0.009417
12.77911 8.10392 10.88363 -0.001907 -0.008894 -0.002100
1.30742 8.93833 12.35151 0.005352 -0.025470 0.015528
2.12007 8.52508 13.40055 -0.010631 -0.022452 -0.004522
2.04646 7.20873 0.49274 -0.008654 0.002622 -0.007573
1.14184 6.25288 0.04552 -0.002373 0.020206 -0.014054
2.89333 7.18296 1.71237 0.001506 0.015153 -0.003663
3.01316 9.32360 0.77021 0.001255 0.030133 -0.005024
3.65357 9.08361 3.13940 0.007980 -0.014619 -0.044879
4.59230 10.10390 3.27478 0.003163 0.009786 0.017242
4.68170 10.82158 4.46902 0.001971 0.005347 0.006744
3.82463 10.49738 5.51900 0.010548 0.011396 0.005235
2.89185 9.46004 5.39120 -0.016410 0.002214 0.032668
2.80648 8.75312 4.20582 -0.018154 -0.015224 0.007466
4.47096 12.30176 7.04079 0.001597 0.002678 0.005537
5.85927 12.40369 7.07813 -0.007851 -0.002654 -0.001366
6.43905 0.05746 7.62956 0.002922 0.003479 -0.001528
5.62733 1.06216 8.15794 0.022349 0.007610 0.009333
4.23547 0.96721 8.07832 -0.021550 0.026127 0.014027
3.66275 13.32042 7.53325 -0.001437 -0.011942 -0.004931
7.17976 2.08461 9.85906 -0.010717 0.001618 -0.003072
7.30142 3.45593 10.42602 0.000423 0.001734 0.003565
6.34287 4.27003 9.81418 0.006401 -0.002538 0.007706
5.65535 3.47181 8.77732 -0.002470 -0.009314 -0.016244
6.13888 5.60107 10.16506 0.027134 -0.009746 0.021054
7.01308 6.08417 11.13094 0.004234 0.006431 -0.000479
7.99192 5.27796 11.71773 -0.003447 -0.001610 -0.006109
8.16091 3.93284 11.40965 -0.021374 0.013261 -0.008391
8.84541 6.13210 12.57054 0.013480 -0.010716 0.013615
7.20645 7.47731 11.61581 -0.028493 0.011819 -0.015388
9.26507 8.59031 12.56775 -0.002142 -0.003038 -0.005406
10.26235 8.49679 0.07684 0.001913 0.022651 -0.013247
11.25222 9.46984 0.11373 0.010629 0.022726 -0.003250
11.22676 10.56053 12.67759 -0.025054 -0.021735 -0.012216
10.19657 10.66426 11.74157 0.037111 0.001269 0.028209
9.21823 9.67748 11.67978 0.011954 -0.016376 0.017333
12.58135 11.96830 0.46239 0.020939 0.014575 0.013122
0.45032 12.10198 0.83852 -0.004138 -0.009153 -0.003909
0.76950 12.50345 2.14163 -0.010801 0.000416 -0.001324
13.20972 12.80617 3.03289 -0.000627 0.006615 -0.001691
11.87601 12.78112 2.60219 -0.001205 0.000988 -0.004756
11.55681 12.34875 1.33126 -0.012009 -0.009777 -0.010290
12.55433 12.33679 5.32838 -0.020408 -0.032203 -0.005761
12.60741 13.05641 6.60576 0.004968 -0.000346 0.014729
0.19282 0.50326 6.50576 0.002092 -0.008509 -0.000759
0.67754 0.54823 5.08114 0.005821 0.001749 -0.006872
0.61600 1.19178 7.64036 0.005282 -0.000620 0.002775
13.32012 0.98810 8.79198 0.004914 0.004999 0.002241
12.15460 0.22772 8.76716 -0.022186 -0.006117 -0.007995
11.78543 12.91712 7.71242 0.004170 -0.004302 -0.010604
11.45710 0.33661 10.05965 -0.023566 -0.005363 0.020867
0.05173 1.51115 10.20908 0.004384 -0.014438 -0.010334
11.92051 1.49812 12.22126 -0.006428 -0.001037 0.002060
10.56997 1.51337 12.61848 0.006146 -0.001793 -0.005807
10.20360 1.93110 0.41504 -0.012874 0.005262 0.008532
11.17347 2.39964 1.30268 0.009434 -0.000398 -0.011302
12.51974 2.36068 0.93028 -0.009735 0.005331 0.015106
12.89362 1.91891 13.14716 0.014042 -0.003502 -0.003923
9.77912 3.39843 3.06507 -0.024808 0.014271 0.006882
8.82530 4.04138 2.26818 -0.000334 -0.005065 0.007513
7.76276 4.72549 2.86619 0.010865 -0.009855 0.005638
7.64057 4.76881 4.25328 0.000552 -0.000487 -0.001564
8.58915 4.10816 5.04755 -0.016030 0.010727 0.007684
9.64677 3.42365 4.46244 0.023414 -0.015984 -0.019127
5.40559 5.39548 5.41967 -0.039221 -0.039962 -0.014567
5.13095 6.53563 6.36847 -0.006160 0.000653 0.002754
6.24164 7.38745 6.36162 0.019844 0.017467 0.001776
7.18624 6.89822 5.33490 -0.024295 0.001119 0.014764
6.38999 8.46754 7.22898 0.003963 -0.001319 -0.007279
5.32047 8.67750 8.08708 0.002739 -0.013629 -0.013319
4.16528 7.89426 8.04537 -0.009610 -0.021931 -0.007452
4.03793 6.79118 7.19734 -0.004958 0.010524 0.007129
3.16439 8.51740 8.95740 0.030092 0.000583 -0.010316
5.12372 9.77741 9.06098 -0.026659 -0.027527 -0.011899
3.06128 10.80525 10.03244 -0.011327 -0.010852 -0.002528
1.69733 10.96190 9.76163 0.014339 -0.017501 -0.001114
1.02996 12.12950 10.12106 -0.010419 -0.005000 -0.002895
1.73492 13.20585 10.66722 -0.004692 -0.009520 -0.007789
3.06525 13.00658 11.05018 0.024525 -0.006105 0.007124
3.72143 11.80987 10.75981 -0.009650 0.025077 0.013724
1.50021 3.66327 10.05947 -0.009680 -0.007522 -0.031565
0.10092 3.08520 10.21752 0.012351 -0.001989 0.011064
12.57239 3.60946 9.23315 -0.015902 0.013822 -0.022862
12.96735 4.31656 8.14856 -0.011489 -0.007645 0.023153
0.90422 4.54155 7.86732 0.024221 0.002120 0.002195
1.86376 4.20148 8.75816 -0.005361 0.009187 -0.011456
11.08362 5.88232 7.94337 -0.029693 -0.022357 0.077763
10.87521 7.00878 7.03035 -0.003199 -0.011870 0.028431
11.51553 6.72338 5.81613 0.006115 0.006102 -0.015547
12.29975 5.47544 5.99812 -0.023505 0.029717 0.003790
11.38944 7.55266 4.70446 0.016406 -0.023178 -0.020344
10.63500 8.70007 4.92573 -0.007483 0.017931 -0.014733
10.11573 9.03132 6.17913 -0.003774 -0.005695 0.006813
10.19454 8.19157 7.27735 -0.014528 0.019910 0.015662
9.33731 10.27921 6.05935 0.021272 -0.019051 -0.048844
10.10062 9.68526 3.95025 -0.017186 0.017171 -0.000237
8.61534 11.71187 4.17878 0.002445 0.018539 0.000593
7.81824 11.60094 3.03584 -0.005344 -0.006488 -0.011260
7.02428 12.67291 2.62795 -0.008528 -0.021601 -0.017433
7.03090 0.38863 3.34083 0.000240 0.017214 0.006564
7.87250 0.51329 4.45131 0.008372 -0.015680 0.008680
8.66535 12.92203 4.88236 -0.010701 0.022813 -0.002960
5.58065 1.74262 1.94575 -0.003380 0.004691 -0.004049
4.39235 2.47102 2.05155 0.011975 -0.000083 -0.023479
3.74756 2.87730 0.88588 0.005413 -0.003001 0.027679
4.26755 2.58371 13.10106 -0.025639 0.011791 0.004093
5.45135 1.85227 13.02033 0.018768 -0.015369 -0.033167
6.12851 1.42183 0.70143 -0.002046 0.004080 0.016303
12.06854 6.90633 10.97566 0.021586 0.012350 0.009577
3.39201 8.50223 1.86699 0.002116 0.004150 0.024182
6.18674 2.17127 8.84814 -0.000755 0.009399 0.007698
8.40729 7.46874 12.36921 0.015515 0.024927 -0.001585
13.38877 13.02753 4.43071 -0.005547 -0.002431 0.017586
12.28310 1.07478 10.90722 -0.005404 0.007169 0.005744
6.71800 5.64692 4.91399 0.012216 -0.015886 -0.012313
3.76627 9.68357 9.49531 -0.018211 0.014977 0.010508
12.04546 5.04287 7.34387 -0.009172 -0.001783 0.024145
9.31077 10.59475 4.69640 0.019479 -0.040580 0.023808
3.78816 11.12947 6.73733 0.002605 -0.006918 -0.008408
12.19046 4.89023 12.13297 0.013115 0.022615 0.000145
12.53542 9.00942 10.09894 -0.008237 0.015888 -0.016760
3.09192 6.25630 2.48235 0.004384 -0.029776 0.025844
3.32109 10.49653 0.62572 -0.003319 -0.022259 0.004498
12.25688 11.50440 12.67743 0.002783 0.005734 0.005944
7.75677 1.06841 10.20516 0.000702 0.001337 0.006622
4.79897 3.84650 7.98748 0.015245 0.004837 0.007277
9.76488 5.77130 13.28797 -0.005536 0.000068 -0.006140
6.49317 8.44718 11.40516 0.014793 -0.009506 -0.001661
10.92450 2.78263 2.61333 0.020840 -0.012725 -0.006601
11.94322 11.30223 5.09285 0.022956 0.035449 -0.000484
1.51121 1.27801 4.57701 0.002838 0.003274 0.000846
10.34275 13.35216 10.33842 0.015757 -0.000184 0.000140
2.26540 3.74115 11.02667 0.008638 -0.001389 0.016881
1.23502 1.02268 10.84634 -0.007960 0.028359 0.007192
4.70351 4.44914 5.12740 0.034689 0.041834 0.011447
8.18243 7.45720 4.89808 0.024866 0.003087 -0.014754
2.02659 8.11639 9.17183 -0.028813 -0.007551 0.007767
5.93555 10.61812 9.39960 0.010852 0.011474 0.002854
6.20428 1.46130 3.14828 0.006276 -0.003690 -0.000354
10.53765 5.67855 9.02765 0.032003 0.011377 -0.067392
13.04646 4.91290 5.21723 0.011946 -0.016456 -0.012710
8.78076 10.89407 6.96523 -0.009963 0.011137 0.021653
10.24007 9.70603 2.74226 -0.002136 0.000200 -0.007345
1.34807 9.94588 11.94445 -0.006470 0.004765 -0.011900
1.04771 5.26694 0.49993 0.002163 -0.015031 0.018029
5.22843 10.36426 2.43177 0.009645 0.010467 0.002224
5.39681 11.63729 4.56162 -0.009924 -0.005890 -0.000459
2.21527 9.24772 6.22060 0.011980 0.010077 -0.023671
2.06514 7.96133 4.09505 0.004552 0.021370 0.002607
6.50414 11.60077 6.72938 0.007807 -0.012569 -0.003023
7.52206 0.11278 7.72628 0.004791 -0.002965 -0.008107
3.61088 1.74610 8.51045 0.003453 -0.010727 -0.008673
2.58563 13.17603 7.52436 -0.005436 0.003843 0.001143
5.37774 6.21933 9.69347 -0.012058 0.015247 -0.013069
8.93687 3.32400 11.87238 0.013055 -0.007091 0.010581
10.28055 7.68450 0.79491 0.002093 0.001270 0.013248
12.02369 9.42406 0.88132 -0.007653 0.003063 -0.008506
10.15639 11.51436 11.06315 0.004979 -0.005684 -0.002339
8.42176 9.76407 10.94216 -0.005525 0.004019 -0.013385
1.24806 11.84222 0.14313 0.007268 -0.004345 -0.005507
1.81158 12.53999 2.46000 0.008837 -0.005776 -0.001206
11.07891 13.07870 3.28288 -0.002664 -0.002259 -0.000926
10.51729 12.28036 1.01334 0.005309 0.000619 0.004399
1.48175 1.85154 7.60859 0.004197 -0.005095 -0.003119
10.92285 12.24910 7.74695 -0.003998 0.006283 -0.004716
9.80362 1.13749 11.94310 -0.002073 0.000160 -0.004468
9.15507 1.89469 0.71007 0.003420 -0.003097 -0.009188
13.27817 2.68060 1.64699 -0.003905 -0.004707 -0.005249
0.48161 1.87679 12.89425 -0.005501 0.000844 0.007572
8.94751 4.07455 1.18914 0.002876 0.001860 -0.006721
7.04286 5.26179 2.24666 -0.007958 -0.002680 -0.013788
8.50453 4.15547 6.13595 0.000031 0.000395 -0.008533
10.39964 2.91870 5.07032 -0.008782 0.010796 -0.003087
7.26479 9.11780 7.23912 -0.005724 -0.010041 -0.005895
3.14079 6.17644 7.17907 -0.003180 -0.002134 -0.001770
1.12248 10.16196 9.30174 -0.005548 0.011693 0.002321
13.43115 12.15395 9.96280 -0.008240 0.003776 -0.002005
3.59703 0.33512 11.53362 -0.005506 0.002676 0.001413
4.76167 11.68673 11.04858 -0.003822 0.009331 0.006024
13.24501 3.38348 11.22931 -0.003331 0.000724 -0.007786
11.51639 3.44165 9.44184 0.010491 0.006463 -0.005075
1.17419 5.01919 6.92541 0.001546 -0.001405 -0.014976
2.91562 4.42027 8.57735 -0.011295 -0.008163 -0.006953
11.81905 7.30301 3.73296 -0.013983 0.012281 0.017123
9.74472 8.43547 8.24062 0.010788 -0.012576 -0.007803
7.79389 10.66327 2.48109 -0.000711 -0.002333 0.006650
6.36558 12.55790 1.76839 0.004701 0.002618 0.001137
7.86074 1.44872 5.00632 0.000408 0.011971 0.000516
9.29831 13.01618 5.76196 0.007051 -0.004764 0.013846
4.00696 2.72358 3.03990 0.001398 0.005734 0.017718
2.83006 3.46233 0.96399 -0.007965 0.001176 -0.001132
5.86638 1.57122 12.05187 -0.005511 -0.002478 0.010322
7.06600 0.87337 0.62228 0.000365 -0.003673 0.003171
11.28811 6.65071 10.36205 0.002609 -0.004019 -0.001311
3.74438 2.90336 12.20210 0.003704 -0.003812 0.001564
-----------------------------------------------------------------------------------
total drift: -0.003281 -0.047337 0.038996
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4950575264 eV
energy without entropy= -1428.5438878035 energy(sigma->0) = -1428.51133429
d Force =-0.1575016E-03[-0.424E-03, 0.109E-03] d Energy =-0.1226752E-03-0.348E-04
d Force =-0.3216819E+00[-0.322E+00,-0.322E+00] d Ewald =-0.3216819E+00 0.161E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4666334E-04 (-0.1173274E-01)
number of electron 692.0000049 magnetization
augmentation part 29.5102353 magnetization
free energy = -0.142849501110E+04 energy without entropy= -0.142854390801E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1976095E-03 (-0.2525071E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5103460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9612
0.9612
free energy = -0.142849520871E+04 energy without entropy= -0.142854407968E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1584629E-04 (-0.6488354E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5103364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
1.0142 1.9517
free energy = -0.142849519286E+04 energy without entropy= -0.142854407476E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1667955E-05 (-0.2652320E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5103364 magnetization
free energy = -0.142849519119E+04 energy without entropy= -0.142854406835E+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 -57.1257 2 -55.2152 3 -55.2324 4 -57.1457 5 -55.0757
6 -55.2798 7 -55.2975 8 -55.1834 9 -57.2198 10 -57.2402
11 -55.3343 12 -54.4187 13 -54.3014 14 -55.8522 15 -54.3552
16 -54.4715 17 -55.6640 18 -54.2409 19 -54.3394 20 -55.3836
21 -54.3931 22 -54.2295 23 -57.4051 24 -55.5158 25 -55.5133
26 -57.4496 27 -55.4160 28 -55.5220 29 -55.4867 30 -55.3339
31 -57.3825 32 -57.4312 33 -55.3044 34 -54.1094 35 -54.0617
36 -55.4209 37 -53.8714 38 -54.1317 39 -55.5637 40 -54.1284
41 -54.2969 42 -55.2467 43 -54.2571 44 -54.1155 45 -57.2946
46 -55.3200 47 -55.4034 48 -57.2909 49 -55.2709 50 -55.4753
51 -55.2404 52 -55.1860 53 -56.9278 54 -57.4886 55 -55.3658
56 -54.1954 57 -54.2841 58 -55.6931 59 -54.1690 60 -54.2642
61 -55.9738 62 -54.3779 63 -54.5516 64 -55.3958 65 -54.6583
66 -54.5010 67 -57.2059 68 -55.3792 69 -55.3770 70 -57.2674
71 -55.2179 72 -55.3211 73 -55.3672 74 -55.2999 75 -57.3087
76 -57.1603 77 -55.2923 78 -54.1583 79 -54.2121 80 -55.7390
81 -54.1244 82 -54.1716 83 -56.4376 84 -55.0135 85 -55.0107
86 -56.0248 87 -55.1691 88 -54.6055 89 -57.8517 90 -55.5850
91 -55.5916 92 -57.7048 93 -55.3990 94 -55.4265 95 -55.4079
96 -55.3877 97 -57.3352 98 -57.2767 99 -55.4330 100 -54.5293
101 -54.4155 102 -55.8476 103 -54.3000 104 -54.5060 105 -55.4490
106 -53.7771 107 -53.8378 108 -53.6330 109 -53.9657 110 -54.0347
111 -70.2509 112 -70.5970 113 -70.8898 114 -70.8540 115 -70.6772
116 -70.5523 117 -70.5841 118 -70.6795 119 -71.1715 120 -70.7807
121 -77.2422 122 -75.8164 123 -75.7903 124 -75.9222 125 -75.9770
126 -76.8495 127 -76.0784 128 -76.1712 129 -76.1240 130 -76.1341
131 -77.2900 132 -76.0742 133 -75.9261 134 -75.5113 135 -75.7457
136 -77.1802 137 -75.8349 138 -76.0041 139 -75.9972 140 -75.8692
141 -77.1194 142 -76.6749 143 -76.4293 144 -76.0524 145 -75.9686
146 -37.9365 147 -38.0922 148 -37.6062 149 -37.6137 150 -37.7312
151 -37.7449 152 -37.4622 153 -37.4898 154 -37.7293 155 -37.6326
156 -38.3923 157 -38.1974 158 -37.2713 159 -37.3946 160 -36.9438
161 -37.2681 162 -37.3182 163 -37.4077 164 -37.5631 165 -37.4224
166 -38.2691 167 -38.1010 168 -37.2282 169 -37.7049 170 -37.3952
171 -37.4224 172 -37.6130 173 -37.7122 174 -38.0182 175 -37.8494
176 -38.1571 177 -38.2485 178 -37.2551 179 -37.6627 180 -37.3595
181 -37.1861 182 -37.8513 183 -38.0919 184 -38.1719 185 -37.7265
186 -38.3126 187 -38.3491 188 -37.6900 189 -37.7306 190 -37.5865
191 -37.8017 192 -36.8737 193 -37.0338 194 -37.3233 195 -37.5653
196 -39.8304 197 -36.7950
E-fermi : -0.3764 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9663 2.00000
2 -22.6551 2.00000
3 -22.6347 2.00000
4 -22.6051 2.00000
5 -22.5994 2.00000
6 -22.5548 2.00000
7 -22.5474 2.00000
8 -22.5168 2.00000
9 -22.4439 2.00000
10 -22.4218 2.00000
11 -22.3813 2.00000
12 -22.3745 2.00000
13 -22.3354 2.00000
14 -22.2642 2.00000
15 -22.1999 2.00000
16 -22.0814 2.00000
17 -22.0637 2.00000
18 -21.9611 2.00000
19 -21.9108 2.00000
20 -21.8707 2.00000
21 -21.8655 2.00000
22 -21.8399 2.00000
23 -21.7763 2.00000
24 -21.7146 2.00000
25 -21.4832 2.00000
26 -20.2602 2.00000
27 -19.9296 2.00000
28 -19.8667 2.00000
29 -19.8580 2.00000
30 -19.7508 2.00000
31 -19.7119 2.00000
32 -19.7092 2.00000
33 -19.6794 2.00000
34 -19.6375 2.00000
35 -19.3580 2.00000
36 -18.1485 2.00000
37 -18.0800 2.00000
38 -17.9521 2.00000
39 -17.9142 2.00000
40 -17.7272 2.00000
41 -17.2663 2.00000
42 -17.1132 2.00000
43 -17.0954 2.00000
44 -16.9582 2.00000
45 -16.8824 2.00000
46 -16.8242 2.00000
47 -16.7470 2.00000
48 -16.6684 2.00000
49 -16.5698 2.00000
50 -16.3866 2.00000
51 -16.0037 2.00000
52 -15.9336 2.00000
53 -15.8409 2.00000
54 -15.7328 2.00000
55 -15.5993 2.00000
56 -15.3416 2.00000
57 -15.2587 2.00000
58 -15.2295 2.00000
59 -15.0503 2.00000
60 -14.9838 2.00000
61 -14.9676 2.00000
62 -14.7630 2.00000
63 -14.7322 2.00000
64 -14.7031 2.00000
65 -14.4026 2.00000
66 -14.3194 2.00000
67 -14.2709 2.00000
68 -14.1983 2.00000
69 -14.1765 2.00000
70 -14.1537 2.00000
71 -14.0638 2.00000
72 -14.0076 2.00000
73 -13.9649 2.00000
74 -13.9510 2.00000
75 -13.9059 2.00000
76 -13.8468 2.00000
77 -13.6925 2.00000
78 -13.6269 2.00000
79 -13.4711 2.00000
80 -13.3646 2.00000
81 -13.0216 2.00000
82 -12.8996 2.00000
83 -12.8681 2.00000
84 -12.7636 2.00000
85 -12.6399 2.00000
86 -12.5422 2.00000
87 -12.5307 2.00000
88 -12.4849 2.00000
89 -12.4256 2.00000
90 -12.2654 2.00000
91 -12.1517 2.00000
92 -11.9830 2.00000
93 -11.9458 2.00000
94 -11.7171 2.00000
95 -11.6874 2.00000
96 -11.6002 2.00000
97 -11.4426 2.00000
98 -11.4295 2.00000
99 -11.3010 2.00000
100 -11.1869 2.00000
101 -11.1479 2.00000
102 -11.0516 2.00000
103 -11.0225 2.00000
104 -10.9748 2.00000
105 -10.9519 2.00000
106 -10.8776 2.00000
107 -10.8149 2.00000
108 -10.6682 2.00000
109 -10.6277 2.00000
110 -10.5486 2.00000
111 -10.5272 2.00000
112 -10.5066 2.00000
113 -10.3984 2.00000
114 -10.3556 2.00000
115 -10.3139 2.00000
116 -10.2503 2.00000
117 -10.2460 2.00000
118 -10.1805 2.00000
119 -10.1628 2.00000
120 -10.0803 2.00000
121 -10.0349 2.00000
122 -9.9843 2.00000
123 -9.8980 2.00000
124 -9.7783 2.00000
125 -9.6892 2.00000
126 -9.5505 2.00000
127 -9.4502 2.00000
128 -9.3953 2.00000
129 -9.3068 2.00000
130 -9.1961 2.00000
131 -9.1529 2.00000
132 -9.0961 2.00000
133 -9.0742 2.00000
134 -9.0210 2.00000
135 -8.9281 2.00000
136 -8.8397 2.00000
137 -8.7950 2.00000
138 -8.7797 2.00000
139 -8.7647 2.00000
140 -8.6860 2.00000
141 -8.6746 2.00000
142 -8.4433 2.00000
143 -8.3795 2.00000
144 -8.3271 2.00000
145 -8.2628 2.00000
146 -8.1227 2.00000
147 -8.0850 2.00000
148 -8.0571 2.00000
149 -7.9941 2.00000
150 -7.8835 2.00000
151 -7.8416 2.00000
152 -7.8230 2.00000
153 -7.7738 2.00000
154 -7.7624 2.00000
155 -7.6900 2.00000
156 -7.6477 2.00000
157 -7.6039 2.00000
158 -7.5529 2.00000
159 -7.5099 2.00000
160 -7.4039 2.00000
161 -7.3681 2.00000
162 -7.3206 2.00000
163 -7.2789 2.00000
164 -7.1924 2.00000
165 -7.1729 2.00000
166 -7.1363 2.00000
167 -7.1175 2.00000
168 -7.0990 2.00000
169 -7.0943 2.00000
170 -7.0796 2.00000
171 -7.0303 2.00000
172 -7.0088 2.00000
173 -6.9962 2.00000
174 -6.9797 2.00000
175 -6.9407 2.00000
176 -6.9127 2.00000
177 -6.8886 2.00000
178 -6.8657 2.00000
179 -6.8314 2.00000
180 -6.8003 2.00000
181 -6.7899 2.00000
182 -6.7715 2.00000
183 -6.7239 2.00000
184 -6.7180 2.00000
185 -6.6658 2.00000
186 -6.6644 2.00000
187 -6.6373 2.00000
188 -6.6158 2.00000
189 -6.5661 2.00000
190 -6.5500 2.00000
191 -6.5005 2.00000
192 -6.4551 2.00000
193 -6.4361 2.00000
194 -6.4159 2.00000
195 -6.3742 2.00000
196 -6.3564 2.00000
197 -6.3533 2.00000
198 -6.3327 2.00000
199 -6.3135 2.00000
200 -6.2699 2.00000
201 -6.2477 2.00000
202 -6.2036 2.00000
203 -6.1721 2.00000
204 -6.1582 2.00000
205 -6.1234 2.00000
206 -6.1013 2.00000
207 -6.0838 2.00000
208 -6.0745 2.00000
209 -6.0279 2.00000
210 -6.0025 2.00000
211 -5.9820 2.00000
212 -5.9723 2.00000
213 -5.9272 2.00000
214 -5.9190 2.00000
215 -5.8934 2.00000
216 -5.8831 2.00000
217 -5.8681 2.00000
218 -5.8447 2.00000
219 -5.8267 2.00000
220 -5.8029 2.00000
221 -5.7752 2.00000
222 -5.7472 2.00000
223 -5.7298 2.00000
224 -5.6894 2.00000
225 -5.6671 2.00000
226 -5.6582 2.00000
227 -5.6144 2.00000
228 -5.5928 2.00000
229 -5.5532 2.00000
230 -5.5278 2.00000
231 -5.5078 2.00000
232 -5.4944 2.00000
233 -5.4930 2.00000
234 -5.4389 2.00000
235 -5.4279 2.00000
236 -5.3772 2.00000
237 -5.3542 2.00000
238 -5.3341 2.00000
239 -5.3022 2.00000
240 -5.2840 2.00000
241 -5.2603 2.00000
242 -5.2320 2.00000
243 -5.2176 2.00000
244 -5.1829 2.00000
245 -5.1633 2.00000
246 -5.1529 2.00000
247 -5.0956 2.00000
248 -5.0795 2.00000
249 -5.0688 2.00000
250 -5.0548 2.00000
251 -5.0345 2.00000
252 -4.9867 2.00000
253 -4.9565 2.00000
254 -4.9409 2.00000
255 -4.9137 2.00000
256 -4.8944 2.00000
257 -4.8296 2.00000
258 -4.8178 2.00000
259 -4.7931 2.00000
260 -4.7594 2.00000
261 -4.7447 2.00000
262 -4.7124 2.00000
263 -4.6695 2.00000
264 -4.6167 2.00000
265 -4.6062 2.00000
266 -4.5391 2.00000
267 -4.4662 2.00000
268 -4.3726 2.00000
269 -4.3216 2.00000
270 -4.2919 2.00000
271 -4.2699 2.00000
272 -4.1234 2.00000
273 -4.1189 2.00000
274 -4.0872 2.00000
275 -4.0585 2.00000
276 -3.9692 2.00000
277 -3.9658 2.00000
278 -3.8459 2.00000
279 -3.7900 2.00000
280 -3.6835 2.00000
281 -3.5817 2.00000
282 -3.5399 2.00000
283 -3.4279 2.00000
284 -3.4202 2.00000
285 -3.3965 2.00000
286 -3.3852 2.00000
287 -3.2496 2.00000
288 -3.1136 2.00000
289 -3.0375 2.00000
290 -2.9644 2.00000
291 -2.9132 2.00000
292 -2.8829 2.00000
293 -2.8487 2.00000
294 -2.8458 2.00000
295 -2.8262 2.00000
296 -2.7897 2.00000
297 -2.7599 2.00000
298 -2.7294 2.00000
299 -2.7183 2.00000
300 -2.6580 2.00000
301 -2.6117 2.00000
302 -2.6039 2.00000
303 -2.5776 2.00000
304 -2.5377 2.00000
305 -2.4915 2.00000
306 -2.4706 2.00000
307 -2.4515 2.00000
308 -2.3691 2.00000
309 -2.3545 2.00000
310 -2.3482 2.00000
311 -2.3320 2.00000
312 -2.2979 2.00000
313 -2.2790 2.00000
314 -2.2669 2.00000
315 -2.2114 2.00000
316 -2.1957 2.00000
317 -2.1643 2.00000
318 -2.0541 2.00000
319 -1.9672 2.00000
320 -1.9161 2.00000
321 -1.8738 2.00000
322 -1.8396 2.00000
323 -1.8277 2.00000
324 -1.7946 2.00000
325 -1.7831 2.00000
326 -1.7686 2.00000
327 -1.7522 2.00000
328 -1.7200 2.00000
329 -1.6643 2.00000
330 -1.6230 2.00000
331 -1.6167 2.00000
332 -1.5390 2.00000
333 -1.5282 2.00000
334 -1.4829 2.00000
335 -1.4758 2.00000
336 -1.4448 2.00000
337 -1.4303 2.00000
338 -1.3911 2.00000
339 -1.3705 2.00000
340 -1.2982 2.00000
341 -1.1868 2.00000
342 -0.8743 2.00243
343 -0.7007 2.04415
344 -0.6292 2.07047
345 -0.5340 1.97381
346 -0.5134 1.90914
347 0.5083 -0.00000
348 0.6128 -0.00000
349 0.8110 -0.00000
350 0.8698 -0.00000
351 1.0458 -0.00000
352 1.1716 -0.00000
353 1.6264 -0.00000
354 1.6466 -0.00000
355 1.7960 -0.00000
356 1.8186 -0.00000
357 1.8685 -0.00000
358 1.9360 -0.00000
359 1.9513 -0.00000
360 2.1387 -0.00000
361 2.2020 -0.00000
362 2.7045 -0.00000
363 2.9412 -0.00000
364 3.0390 -0.00000
365 3.0498 -0.00000
366 3.1041 -0.00000
367 3.1931 -0.00000
368 3.2156 -0.00000
369 3.2486 -0.00000
370 3.3298 -0.00000
371 3.3444 -0.00000
372 3.3825 -0.00000
373 3.4092 -0.00000
374 3.5018 -0.00000
375 3.5732 -0.00000
376 3.5757 -0.00000
377 3.6159 -0.00000
378 3.6376 -0.00000
379 3.7154 -0.00000
380 3.8013 -0.00000
381 3.8392 -0.00000
382 4.0168 -0.00000
383 4.0976 -0.00000
384 4.2006 -0.00000
385 4.4261 -0.00000
386 4.5923 -0.00000
387 4.6260 -0.00000
388 4.6577 -0.00000
389 4.6816 -0.00000
390 4.6984 -0.00000
391 4.7510 -0.00000
392 4.7840 -0.00000
393 4.8271 -0.00000
394 4.8491 -0.00000
395 4.8964 -0.00000
396 4.9646 0.00000
397 4.9838 0.00000
398 5.0137 0.00000
399 5.0341 0.00000
400 5.0577 0.00000
401 5.0743 0.00000
402 5.1226 0.00000
403 5.1316 0.00000
404 5.1634 0.00000
405 5.2464 0.00000
406 5.2753 0.00000
407 5.4048 0.00000
408 5.4502 0.00000
409 5.4991 0.00000
410 5.5620 0.00000
411 5.6361 0.00000
412 5.7006 0.00000
413 5.7405 0.00000
414 5.8325 0.00000
415 5.9071 0.00000
416 5.9769 0.00000
417 6.0208 0.00000
418 6.1134 0.00000
419 6.1826 0.00000
420 6.2072 0.00000
421 6.2514 0.00000
422 6.3092 0.00000
423 6.3579 0.00000
424 6.3935 0.00000
425 6.4032 0.00000
426 6.4610 0.00000
427 6.5474 0.00000
428 6.5963 0.00000
429 6.6274 0.00000
430 6.7067 0.00000
431 6.7305 0.00000
432 6.7484 0.00000
433 6.7616 0.00000
434 6.8121 0.00000
435 6.8213 0.00000
436 6.8814 0.00000
437 6.9155 0.00000
438 6.9459 0.00000
439 6.9674 0.00000
440 7.0271 0.00000
441 7.0338 0.00000
442 7.0628 0.00000
443 7.1075 0.00000
444 7.1658 0.00000
445 7.1752 0.00000
446 7.2077 0.00000
447 7.2270 0.00000
448 7.2579 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.451 -0.032 -0.312 -0.105 -0.004 -0.069
-4.356 2.232 0.285 0.053 0.239 0.067 0.003 0.045
-0.451 0.285 1.888 -0.198 0.245 0.204 -0.039 0.035
-0.032 0.053 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.312 0.239 0.245 0.209 1.525 0.034 0.028 0.130
-0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3805.22730 68.95623 -2985.34245 -199.74813 2296.49091 1133.65431
Hartree 6005.77236 9644.34082 6508.55130 -320.71395 1169.50398 216.55697
E(xc) -2772.64542 -2774.53772 -2772.24685 0.98509 5.90897 4.91303
Local -10835.52073-18440.77379-12215.33443 547.07239 -3392.47102 -1270.02514
n-local -1260.03682 -1258.83390 -1258.09499 -8.10363 -0.00803 -5.21294
augment 137.05125 139.36654 140.80487 -0.36688 2.27833 0.23612
Kinetic 11611.03623 11705.48735 11662.51152 -17.60133 -83.66515 -75.78129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2713553 -15.6953976 -18.8519463 1.5235630 -1.9620223 4.3410662
in kB -12.6313937 -10.2875352 -12.3564924 0.9986181 -1.2860059 2.8453482
external PRESSURE = -11.7584737 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.134E+02 -.766E+02 0.528E+02 0.145E+02 0.789E+02 -.353E+01 -.116E+01 -.227E+01 0.352E-03 0.154E-02 -.977E-03
-.559E+02 0.707E+02 -.959E+02 0.565E+02 -.714E+02 0.965E+02 -.518E+00 0.667E+00 -.583E+00 0.461E-03 0.209E-03 -.782E-03
-.518E+02 -.250E+02 -.192E+02 0.524E+02 0.260E+02 0.190E+02 -.609E+00 -.105E+01 0.196E+00 0.473E-03 -.173E-03 -.554E-03
-.291E+02 -.290E+01 -.410E+01 0.326E+02 0.374E+01 0.675E+01 -.355E+01 -.843E+00 -.265E+01 -.549E-03 0.201E-03 -.152E-02
-.542E+02 -.756E+02 -.458E+01 0.544E+02 0.789E+02 0.291E+01 -.156E+00 -.340E+01 0.168E+01 0.109E-02 -.401E-03 -.188E-03
-.596E+02 -.741E+01 0.257E+01 0.591E+02 0.788E+01 -.372E+01 0.524E+00 -.490E+00 0.114E+01 0.104E-02 -.233E-03 -.671E-03
-.399E+02 0.109E+03 -.429E+02 0.394E+02 -.111E+03 0.426E+02 0.448E+00 0.107E+01 0.281E+00 0.118E-02 0.359E-03 -.128E-02
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.125E+03 0.248E+00 0.293E+01 -.119E+01 0.103E-02 -.445E-04 -.472E-03
-.960E+01 0.697E+02 0.275E+02 0.709E+01 -.705E+02 -.310E+02 0.251E+01 0.815E+00 0.348E+01 0.121E-02 0.421E-03 -.133E-02
-.448E+02 0.231E+02 0.225E+02 0.420E+02 -.251E+02 -.253E+02 0.288E+01 0.195E+01 0.287E+01 0.868E-03 0.786E-04 -.962E-03
-.327E+02 0.228E+02 0.860E+01 0.340E+02 -.203E+02 -.306E+01 -.130E+01 -.254E+01 -.555E+01 0.388E-03 -.627E-03 -.238E-03
-.977E+02 -.431E+02 0.117E+03 0.992E+02 0.438E+02 -.118E+03 -.153E+01 -.676E+00 0.128E+01 0.111E-02 0.352E-03 -.622E-03
-.614E+02 -.898E+02 0.924E+02 0.634E+02 0.912E+02 -.930E+02 -.197E+01 -.146E+01 0.602E+00 0.831E-03 0.742E-03 0.990E-03
0.356E+02 -.384E+01 0.101E+03 -.358E+02 0.582E+00 -.108E+03 0.119E+00 0.326E+01 0.674E+01 0.405E-03 0.524E-03 0.270E-02
0.147E+03 0.600E+02 -.541E+01 -.148E+03 -.606E+02 0.648E+01 0.135E+01 0.607E+00 -.105E+01 0.860E-03 0.332E-04 0.109E-02
0.129E+03 0.993E+02 0.453E+01 -.131E+03 -.100E+03 -.451E+01 0.147E+01 0.905E+00 -.226E-01 0.295E-03 -.555E-03 0.105E-02
-.137E+02 -.722E+02 0.717E+02 0.174E+02 0.788E+02 -.700E+02 -.363E+01 -.655E+01 -.172E+01 -.193E-03 -.124E-02 0.241E-03
-.104E+03 0.963E+01 0.631E+02 0.106E+03 -.113E+02 -.633E+02 -.196E+01 0.163E+01 0.276E+00 -.136E-03 -.108E-03 0.874E-04
-.140E+03 -.166E+02 0.230E+02 0.143E+03 0.162E+02 -.234E+02 -.224E+01 0.417E+00 0.323E+00 -.170E-03 0.570E-03 -.833E-04
-.263E+02 -.207E+01 0.362E+02 0.238E+02 -.329E+01 -.394E+02 0.253E+01 0.536E+01 0.317E+01 0.124E-03 0.105E-02 0.306E-04
0.625E+02 -.836E+02 0.124E+02 -.639E+02 0.844E+02 -.116E+02 0.144E+01 -.819E+00 -.717E+00 0.632E-03 0.473E-03 0.311E-03
0.916E+02 -.600E+02 0.643E+02 -.936E+02 0.600E+02 -.643E+02 0.199E+01 -.483E-01 0.540E-01 0.426E-03 -.943E-04 0.414E-03
-.343E+02 -.165E+02 -.257E+02 0.352E+02 0.200E+02 0.280E+02 -.941E+00 -.354E+01 -.232E+01 -.799E-03 0.146E-02 -.144E-02
-.428E+02 0.287E+02 -.465E+02 0.438E+02 -.286E+02 0.474E+02 -.959E+00 -.407E-01 -.916E+00 -.555E-03 0.217E-03 -.520E-03
0.344E+02 -.471E+02 -.107E+02 -.349E+02 0.482E+02 0.111E+02 0.466E+00 -.110E+01 -.333E+00 -.447E-03 -.147E-03 0.605E-04
-.295E+02 -.312E+02 -.224E+02 0.311E+02 0.342E+02 0.253E+02 -.156E+01 -.297E+01 -.296E+01 -.684E-03 -.297E-03 -.721E-03
0.106E+03 -.648E+02 -.261E+01 -.108E+03 0.666E+02 0.134E+01 0.232E+01 -.180E+01 0.129E+01 -.330E-03 -.307E-04 0.703E-03
0.985E+02 -.196E+02 -.289E+02 -.994E+02 0.196E+02 0.281E+02 0.899E+00 0.117E-01 0.763E+00 -.113E-02 -.151E-03 0.759E-03
0.293E+02 0.523E+02 -.661E+02 -.289E+02 -.536E+02 0.659E+02 -.385E+00 0.126E+01 0.121E+00 -.134E-02 0.320E-03 0.265E-03
-.469E+02 0.828E+02 -.778E+02 0.493E+02 -.850E+02 0.795E+02 -.248E+01 0.216E+01 -.170E+01 -.724E-03 0.295E-03 -.111E-03
0.830E+02 0.257E+02 -.413E+02 -.851E+02 -.287E+02 0.388E+02 0.204E+01 0.299E+01 0.249E+01 -.175E-02 -.653E-03 -.249E-04
0.650E+02 0.177E+02 -.502E+02 -.662E+02 -.215E+02 0.484E+02 0.126E+01 0.373E+01 0.174E+01 -.194E-02 -.527E-03 0.495E-03
0.791E+02 -.560E+02 -.594E+02 -.749E+02 0.614E+02 0.603E+02 -.417E+01 -.550E+01 -.892E+00 -.920E-03 0.342E-03 0.432E-03
0.275E+02 0.597E+02 -.143E+03 -.271E+02 -.610E+02 0.145E+03 -.393E+00 0.134E+01 -.252E+01 -.394E-03 -.260E-03 0.936E-03
-.393E+02 0.550E+02 -.126E+03 0.404E+02 -.554E+02 0.127E+03 -.107E+01 0.481E+00 -.148E+01 -.575E-03 -.863E-03 0.949E-03
0.712E+02 0.125E+02 -.371E+01 -.766E+02 -.172E+02 0.345E+01 0.540E+01 0.469E+01 0.260E+00 -.114E-02 -.580E-03 0.660E-05
0.116E+03 -.860E+02 0.767E+02 -.117E+03 0.886E+02 -.788E+02 0.618E+00 -.260E+01 0.217E+01 -.130E-02 0.125E-03 -.158E-03
0.134E+03 -.801E+02 0.653E+02 -.135E+03 0.810E+02 -.674E+02 0.106E+01 -.971E+00 0.207E+01 -.134E-02 0.531E-03 -.287E-04
-.418E+02 -.745E+01 -.548E+02 0.435E+02 0.968E+01 0.612E+02 -.167E+01 -.222E+01 -.640E+01 0.245E-03 0.113E-02 0.840E-03
-.162E+03 0.351E+01 0.291E+01 0.164E+03 -.415E+01 -.407E+01 -.203E+01 0.630E+00 0.116E+01 0.156E-02 0.945E-03 -.167E-03
-.188E+03 -.175E+02 -.238E+02 0.191E+03 0.171E+02 0.239E+02 -.219E+01 0.384E+00 -.121E+00 0.131E-02 0.790E-03 -.362E-03
-.767E+02 -.291E+02 0.201E+02 0.760E+02 0.281E+02 -.266E+02 0.690E+00 0.102E+01 0.651E+01 -.488E-03 0.546E-03 0.141E-03
0.801E+02 -.503E+02 -.391E+02 -.815E+02 0.508E+02 0.398E+02 0.141E+01 -.500E+00 -.651E+00 -.161E-02 0.665E-03 0.551E-03
0.129E+03 -.922E+01 -.143E+02 -.131E+03 0.947E+01 0.140E+02 0.213E+01 -.255E+00 0.308E+00 -.143E-02 0.881E-03 0.116E-02
-.291E+02 -.880E+01 -.347E+02 0.288E+02 0.108E+02 0.386E+02 0.263E+00 -.201E+01 -.386E+01 -.100E-02 -.881E-03 0.752E-03
0.492E+02 0.286E+02 0.872E+01 -.501E+02 -.289E+02 -.773E+01 0.851E+00 0.287E+00 -.982E+00 -.344E-03 -.418E-03 0.131E-04
-.509E+02 -.620E+02 0.587E+02 0.515E+02 0.630E+02 -.582E+02 -.608E+00 -.994E+00 -.471E+00 -.402E-03 -.124E-03 0.324E-03
-.394E+02 -.487E+02 0.127E+02 0.386E+02 0.494E+02 -.858E+01 0.769E+00 -.714E+00 -.409E+01 -.178E-03 0.295E-03 0.483E-03
-.102E+03 -.788E+02 0.989E+02 0.104E+03 0.807E+02 -.990E+02 -.245E+01 -.184E+01 0.130E+00 -.137E-03 -.112E-03 0.328E-03
-.199E+02 -.180E+02 0.915E+02 0.207E+02 0.179E+02 -.921E+02 -.794E+00 0.612E-01 0.616E+00 0.872E-04 0.305E-04 0.106E-04
0.113E+03 0.447E+02 0.795E+02 -.114E+03 -.454E+02 -.798E+02 0.874E+00 0.691E+00 0.317E+00 0.143E-03 0.149E-03 -.119E-03
0.139E+03 0.828E+02 0.266E+02 -.141E+03 -.851E+02 -.264E+02 0.258E+01 0.226E+01 -.271E+00 0.202E-03 -.739E-04 -.480E-03
0.739E+02 0.297E+02 0.622E+02 -.727E+02 -.309E+02 -.657E+02 -.122E+01 0.116E+01 0.361E+01 0.121E-02 0.800E-03 -.383E-03
-.184E+02 -.443E+02 0.119E+02 0.175E+02 0.477E+02 -.164E+02 0.991E+00 -.341E+01 0.450E+01 0.625E-03 -.372E-03 0.572E-03
0.375E+02 -.155E+02 -.691E+02 -.393E+02 0.173E+02 0.748E+02 0.171E+01 -.176E+01 -.571E+01 0.539E-03 0.804E-03 -.140E-03
0.160E+03 0.221E+02 0.441E+01 -.163E+03 -.228E+02 -.594E+01 0.244E+01 0.747E+00 0.153E+01 -.126E-03 0.431E-03 0.380E-04
0.156E+03 0.156E+02 -.282E+02 -.158E+03 -.162E+02 0.279E+02 0.152E+01 0.619E+00 0.250E+00 -.762E-04 0.228E-03 0.117E-02
-.153E+02 -.381E+02 -.258E+02 0.170E+02 0.363E+02 0.186E+02 -.175E+01 0.182E+01 0.728E+01 0.139E-03 0.421E-03 0.236E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.171E+01 -.708E+00 -.873E+00 -.560E-03 0.401E-03 0.335E-03
-.144E+03 -.389E+02 -.993E+02 0.147E+03 0.386E+02 0.997E+02 -.227E+01 0.269E+00 -.352E+00 0.140E-03 0.830E-03 0.343E-03
0.257E+01 -.263E+02 -.154E+02 -.859E+01 0.298E+02 0.178E+02 0.600E+01 -.346E+01 -.245E+01 0.150E-02 -.140E-02 -.551E-04
0.373E+02 -.377E+02 0.104E+03 -.378E+02 0.383E+02 -.107E+03 0.473E+00 -.542E+00 0.261E+01 0.351E-03 -.640E-03 0.229E-04
0.970E+02 -.629E+02 0.128E+03 -.979E+02 0.638E+02 -.129E+03 0.893E+00 -.927E+00 0.110E+01 -.282E-03 -.233E-03 -.142E-03
0.306E+02 0.403E+02 0.478E+02 -.270E+02 -.442E+02 -.509E+02 -.363E+01 0.389E+01 0.305E+01 0.276E-03 -.801E-03 0.693E-03
-.172E+02 0.499E+02 -.114E+03 0.172E+02 -.497E+02 0.115E+03 0.341E-01 -.200E+00 -.928E+00 -.252E-03 -.628E-03 0.266E-03
-.762E+02 0.533E+02 -.943E+02 0.772E+02 -.541E+02 0.954E+02 -.983E+00 0.779E+00 -.114E+01 -.298E-03 -.609E-03 -.592E-03
0.554E+02 -.147E+01 0.405E+02 -.571E+02 0.414E+01 -.377E+02 0.166E+01 -.269E+01 -.282E+01 0.566E-03 0.318E-03 0.153E-02
0.827E+02 0.509E+02 0.436E+02 -.838E+02 -.514E+02 -.431E+02 0.111E+01 0.566E+00 -.402E+00 0.843E-03 -.768E-03 0.472E-03
-.301E+02 -.228E+02 0.200E+02 0.303E+02 0.237E+02 -.193E+02 -.149E+00 -.947E+00 -.672E+00 0.399E-03 -.875E-04 0.776E-03
0.390E+02 -.977E+01 0.208E+02 -.414E+02 0.115E+02 -.178E+02 0.243E+01 -.176E+01 -.307E+01 -.121E-03 0.377E-03 0.102E-02
-.117E+03 -.443E+02 -.407E+01 0.119E+03 0.464E+02 0.399E+01 -.266E+01 -.211E+01 0.753E-01 -.390E-04 -.573E-03 0.106E-03
-.792E+02 0.189E+02 -.184E+02 0.803E+02 -.186E+02 0.180E+02 -.108E+01 -.265E+00 0.347E+00 0.734E-03 -.182E-03 -.398E-04
0.582E+02 0.920E+02 0.645E+00 -.588E+02 -.927E+02 -.139E+01 0.567E+00 0.748E+00 0.736E+00 0.101E-02 -.372E-03 -.321E-04
0.139E+03 0.960E+02 0.387E+02 -.142E+03 -.978E+02 -.389E+02 0.240E+01 0.177E+01 0.195E+00 0.643E-03 -.617E-03 0.316E-03
-.682E+01 0.752E+02 0.291E+01 0.929E+01 -.775E+02 -.561E+01 -.245E+01 0.225E+01 0.269E+01 0.197E-02 0.878E-03 0.238E-03
-.524E+02 0.450E+02 -.426E+02 0.536E+02 -.479E+02 0.397E+02 -.119E+01 0.289E+01 0.293E+01 0.833E-03 0.106E-02 0.104E-02
-.179E+02 0.124E+01 -.744E+02 0.149E+02 0.409E+01 0.765E+02 0.299E+01 -.533E+01 -.211E+01 0.125E-02 -.166E-04 0.182E-03
0.775E+02 0.653E+02 0.538E+02 -.792E+02 -.669E+02 -.553E+02 0.179E+01 0.162E+01 0.149E+01 0.114E-02 -.473E-03 0.340E-05
0.720E+02 0.623E+02 0.145E+02 -.741E+02 -.632E+02 -.149E+02 0.208E+01 0.809E+00 0.333E+00 0.576E-03 0.275E-03 0.176E-04
-.747E+02 0.337E+02 -.646E+02 0.779E+02 -.403E+02 0.632E+02 -.327E+01 0.658E+01 0.136E+01 0.110E-02 0.749E-03 0.300E-03
-.144E+03 -.653E+02 -.145E+03 0.146E+03 0.665E+02 0.145E+03 -.170E+01 -.117E+01 -.871E+00 0.105E-02 -.279E-03 0.223E-04
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.257E+01 -.883E-01 -.147E+01 0.373E-03 0.148E-03 -.123E-04
-.466E+02 -.547E+02 0.327E+02 0.436E+02 0.546E+02 -.366E+02 0.300E+01 0.142E+00 0.389E+01 0.864E-03 0.763E-03 0.131E-02
0.242E+00 -.715E+02 -.470E+02 0.423E+00 0.728E+02 0.490E+02 -.659E+00 -.123E+01 -.202E+01 0.990E-04 -.168E-03 0.366E-03
0.118E+03 0.458E+00 0.122E+02 -.120E+03 -.152E+01 -.114E+02 0.202E+01 0.107E+01 -.789E+00 -.249E-03 0.293E-03 -.435E-04
-.212E+02 0.828E+01 0.830E+02 0.249E+02 -.118E+02 -.794E+02 -.369E+01 0.348E+01 -.362E+01 0.377E-04 0.353E-03 0.978E-03
-.834E+02 -.708E+02 0.156E+03 0.851E+02 0.714E+02 -.158E+03 -.159E+01 -.603E+00 0.141E+01 0.490E-04 0.887E-03 0.398E-03
-.134E+03 -.562E+02 0.687E+02 0.137E+03 0.560E+02 -.689E+02 -.320E+01 0.170E+00 0.139E+00 0.599E-03 0.107E-02 0.183E-03
0.409E+02 -.238E+02 0.552E+02 -.415E+02 0.282E+02 -.576E+02 0.557E+00 -.442E+01 0.251E+01 -.822E-03 0.258E-03 0.847E-03
0.929E+01 -.264E+02 -.194E+02 -.999E+01 0.279E+02 0.194E+02 0.693E+00 -.153E+01 0.688E-01 -.289E-03 -.618E-03 0.101E-02
-.759E+02 0.744E+01 0.111E+03 0.760E+02 -.656E+01 -.112E+03 -.808E-01 -.866E+00 0.139E+01 -.712E-04 0.191E-03 0.222E-03
-.153E+02 -.258E+02 0.962E+02 0.130E+02 0.299E+02 -.977E+02 0.229E+01 -.401E+01 0.156E+01 -.182E-04 0.920E-03 0.191E-03
-.131E+03 0.539E+02 0.167E+03 0.132E+03 -.545E+02 -.169E+03 -.870E+00 0.591E+00 0.297E+01 0.422E-06 0.730E-04 -.225E-03
-.105E+03 0.533E+02 0.798E+02 0.105E+03 -.541E+02 -.805E+02 -.517E+00 0.738E+00 0.700E+00 -.144E-03 0.299E-03 -.328E-03
-.452E+02 -.305E+01 -.803E+02 0.454E+02 0.274E+01 0.811E+02 -.213E+00 0.298E+00 -.840E+00 -.126E-03 -.109E-03 -.759E-04
0.233E+02 -.374E+02 -.136E+03 -.249E+02 0.383E+02 0.138E+03 0.159E+01 -.872E+00 -.268E+01 -.308E-03 -.532E-03 0.649E-03
-.179E+02 0.211E+02 -.452E+02 0.202E+02 -.247E+02 0.463E+02 -.226E+01 0.359E+01 -.112E+01 -.163E-03 0.210E-03 -.128E-02
-.279E+02 0.707E+02 0.371E+02 0.305E+02 -.737E+02 -.348E+02 -.254E+01 0.304E+01 -.235E+01 -.661E-03 0.929E-03 -.165E-02
0.406E+02 -.331E+02 0.623E+02 -.438E+02 0.380E+02 -.646E+02 0.316E+01 -.490E+01 0.234E+01 -.258E-03 -.505E-04 -.942E-03
0.656E+02 0.832E+02 0.157E+03 -.663E+02 -.848E+02 -.158E+03 0.611E+00 0.163E+01 0.112E+01 -.711E-05 0.136E-02 0.153E-03
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.163E+03 0.987E+00 0.833E+00 0.173E+01 0.170E-03 0.967E-03 0.441E-03
0.185E+02 0.140E+02 0.299E+02 -.142E+02 -.195E+02 -.285E+02 -.430E+01 0.551E+01 -.134E+01 -.673E-03 0.333E-04 -.653E-03
-.902E+01 -.110E+03 -.660E+02 0.934E+01 0.112E+03 0.673E+02 -.313E+00 -.191E+01 -.126E+01 -.108E-02 0.309E-03 -.113E-02
-.449E+02 -.958E+02 -.713E+02 0.458E+02 0.965E+02 0.727E+02 -.914E+00 -.680E+00 -.135E+01 -.553E-03 -.616E-04 -.997E-03
0.634E+02 -.417E+01 0.322E+02 -.675E+02 0.608E+01 -.386E+02 0.407E+01 -.189E+01 0.648E+01 0.184E-04 -.949E-03 -.298E-03
0.112E+03 -.487E+02 -.872E+02 -.114E+03 0.497E+02 0.891E+02 0.188E+01 -.996E+00 -.190E+01 0.143E-02 -.164E-02 -.275E-03
0.108E+03 -.741E+02 -.426E+02 -.109E+03 0.748E+02 0.422E+02 0.962E+00 -.682E+00 0.348E+00 0.121E-02 -.104E-02 -.418E-03
0.453E+02 -.429E+02 0.294E+02 -.466E+02 0.438E+02 -.313E+02 0.129E+01 -.843E+00 0.182E+01 0.833E-03 -.295E-03 0.127E-03
-.269E+02 0.453E+02 0.580E+02 0.266E+02 -.451E+02 -.591E+02 0.322E+00 -.214E+00 0.109E+01 -.511E-03 0.371E-03 0.128E-02
-.609E+02 0.712E+02 0.533E+02 0.620E+02 -.717E+02 -.546E+02 -.106E+01 0.462E+00 0.123E+01 -.965E-03 0.196E-03 0.129E-02
0.108E+03 0.552E+01 0.643E+02 -.113E+03 -.533E+01 -.658E+02 0.498E+01 -.184E+00 0.151E+01 0.113E-03 0.652E-03 -.816E-03
-.130E+03 0.353E+02 -.852E+01 0.138E+03 -.365E+02 0.753E+01 -.826E+01 0.117E+01 0.101E+01 0.111E-02 -.236E-04 -.144E-02
-.411E+02 0.389E+02 0.496E+02 0.428E+02 -.405E+02 -.526E+02 -.177E+01 0.163E+01 0.302E+01 -.234E-03 0.626E-03 -.845E-03
0.827E+02 -.725E+02 -.121E+03 -.838E+02 0.750E+02 0.125E+03 0.108E+01 -.249E+01 -.472E+01 -.249E-02 -.776E-03 0.324E-03
-.968E+02 -.142E+02 0.731E+02 0.100E+03 0.131E+02 -.754E+02 -.357E+01 0.106E+01 0.235E+01 -.711E-03 0.470E-04 0.129E-02
0.697E+02 0.259E+01 -.751E+02 -.680E+02 -.410E+01 0.771E+02 -.168E+01 0.152E+01 -.204E+01 0.334E-03 0.511E-03 -.528E-03
0.307E+02 0.623E+02 0.117E+03 -.324E+02 -.640E+02 -.120E+03 0.171E+01 0.172E+01 0.352E+01 -.561E-03 -.137E-03 0.180E-02
-.454E+00 0.221E+02 -.135E+03 0.888E+00 -.227E+02 0.141E+03 -.448E+00 0.527E+00 -.543E+01 0.923E-03 0.910E-03 0.845E-03
0.115E+02 0.897E+02 0.832E+02 -.146E+02 -.966E+02 -.855E+02 0.306E+01 0.693E+01 0.237E+01 -.760E-03 0.102E-02 0.181E-02
0.657E+02 -.275E+02 0.684E+02 -.668E+02 0.281E+02 -.702E+02 0.108E+01 -.582E+00 0.175E+01 -.620E-03 0.111E-02 -.151E-02
0.133E+03 0.893E+01 0.203E+02 -.158E+03 -.240E+02 0.970E+01 0.246E+02 0.151E+02 -.300E+02 0.101E-02 -.607E-03 0.106E-02
0.623E+02 0.173E+03 -.167E+03 -.818E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.123E+02 0.128E-03 -.399E-03 0.350E-03
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 0.245E-03 -.142E-02 -.502E-03
-.262E+02 0.284E+03 -.140E+03 0.352E+02 -.328E+03 0.175E+03 -.893E+01 0.432E+02 -.347E+02 0.318E-02 -.107E-02 -.448E-03
-.170E+03 -.276E+03 0.228E+02 0.184E+03 0.329E+03 -.304E+02 -.140E+02 -.533E+02 0.755E+01 0.134E-02 0.404E-03 -.107E-02
-.642E+02 -.230E+02 0.104E+03 0.844E+02 0.353E+02 -.142E+03 -.202E+02 -.123E+02 0.374E+02 0.294E-03 0.700E-03 -.589E-03
-.102E+03 0.248E+03 -.120E+03 0.129E+03 -.295E+03 0.136E+03 -.273E+02 0.474E+02 -.163E+02 0.800E-03 0.118E-02 -.224E-02
0.157E+03 -.630E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.166E+02 0.363E+02 0.218E-03 -.649E-03 0.322E-03
-.116E+03 0.814E+02 -.250E+03 0.158E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 -.210E-02 -.269E-03 0.816E-03
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.909E+02 0.328E+02 -.441E+02 0.925E+01 -.211E-02 -.101E-02 0.214E-02
-.156E+03 -.260E+02 -.142E+03 0.187E+03 0.183E+02 0.169E+03 -.312E+02 0.772E+01 -.278E+02 -.350E-03 -.849E-03 -.366E-03
-.238E+02 0.216E+03 0.989E+01 -.276E+01 -.262E+03 -.197E+02 0.266E+02 0.461E+02 0.976E+01 -.444E-03 0.763E-04 0.909E-03
-.246E+03 -.247E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 0.110E-03 0.757E-03 -.322E-03
0.345E+03 0.131E+03 0.813E+01 -.396E+03 -.151E+03 0.148E+01 0.502E+02 0.198E+02 -.961E+01 0.128E-02 0.480E-03 -.652E-03
-.251E+03 -.101E+03 -.262E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.405E+01 -.408E+02 0.140E-02 0.196E-02 0.555E-03
-.213E+03 -.563E+02 -.194E+03 0.234E+03 0.824E+02 0.219E+03 -.211E+02 -.261E+02 -.249E+02 0.303E-03 0.298E-03 0.124E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 0.204E-02 0.263E-03 0.179E-02
-.112E+03 -.667E+02 0.195E+03 0.156E+03 0.921E+02 -.215E+03 -.441E+02 -.254E+02 0.199E+02 -.101E-02 -.141E-04 0.215E-03
0.218E+03 0.159E+03 0.152E+02 -.269E+03 -.178E+03 -.591E+01 0.506E+02 0.187E+02 -.933E+01 -.413E-03 -.430E-03 0.264E-03
-.283E+03 -.184E+03 -.187E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.382E+02 -.156E+02 0.344E-03 -.555E-03 0.179E-02
0.113E+03 -.982E+02 -.963E+02 -.121E+03 0.126E+03 0.129E+03 0.826E+01 -.278E+02 -.331E+02 -.527E-03 -.580E-03 -.134E-02
0.217E+03 0.524E+02 -.136E+03 -.243E+03 -.628E+02 0.181E+03 0.253E+02 0.104E+02 -.455E+02 -.100E-03 0.226E-03 -.172E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.341E+02 0.258E+02 0.372E+02 0.147E-02 0.989E-03 -.307E-03
0.880E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.412E+02 -.968E-03 0.107E-03 0.354E-03
-.104E+02 0.828E+02 0.275E+03 0.173E+02 -.823E+02 -.331E+03 -.690E+01 -.495E+00 0.559E+02 -.144E-02 0.823E-04 -.481E-03
-.105E+02 -.422E+02 0.221E+01 0.107E+02 0.478E+02 -.448E+01 -.213E+00 -.555E+01 0.227E+01 0.307E-03 -.117E-03 -.598E-04
-.427E+01 0.564E+02 -.474E+02 0.375E+01 -.617E+02 0.499E+02 0.519E+00 0.535E+01 -.245E+01 0.139E-03 -.219E-03 0.620E-04
-.425E+02 -.139E+02 0.546E+02 0.458E+02 0.154E+02 -.592E+02 -.339E+01 -.144E+01 0.457E+01 0.236E-03 0.155E-03 -.251E-03
-.243E+02 -.424E+02 0.187E+02 0.281E+02 0.468E+02 -.182E+02 -.385E+01 -.439E+01 -.437E+00 0.343E-03 0.361E-03 -.499E-05
0.607E+02 0.204E+02 -.200E+02 -.643E+02 -.215E+02 0.243E+02 0.360E+01 0.111E+01 -.437E+01 0.191E-03 0.230E-03 0.224E-03
0.564E+02 0.469E+02 -.275E+01 -.603E+02 -.511E+02 0.220E+01 0.393E+01 0.427E+01 0.544E+00 0.739E-04 0.978E-04 0.291E-03
-.348E+02 0.258E+02 0.195E+02 0.384E+02 -.301E+02 -.213E+02 -.362E+01 0.431E+01 0.181E+01 -.856E-04 0.822E-04 0.245E-04
-.640E+02 -.489E+01 -.143E+01 0.699E+02 0.508E+01 0.201E+01 -.584E+01 -.194E+00 -.582E+00 -.335E-04 0.221E-03 0.213E-04
0.288E+02 -.350E+02 -.116E+02 -.322E+02 0.392E+02 0.138E+02 0.335E+01 -.420E+01 -.229E+01 0.280E-03 0.102E-03 0.115E-03
0.441E+02 0.111E+01 0.174E+02 -.499E+02 -.193E+01 -.174E+02 0.579E+01 0.827E+00 0.258E-01 0.137E-03 -.434E-05 0.781E-04
0.398E+02 -.228E+02 0.237E+01 -.440E+02 0.261E+02 -.493E+01 0.415E+01 -.335E+01 0.255E+01 0.566E-04 -.568E-04 0.342E-04
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.426E+01 0.330E+01 -.253E+01 -.751E-04 -.123E-04 0.655E-04
-.224E+01 0.380E+02 -.615E+02 0.236E+01 -.425E+02 0.655E+02 -.111E+00 0.451E+01 -.395E+01 -.144E-03 -.246E-04 0.178E-03
-.430E+02 0.233E+02 -.558E+02 0.470E+02 -.236E+02 0.600E+02 -.406E+01 0.247E+00 -.417E+01 -.101E-03 -.238E-03 0.320E-03
0.322E+02 -.249E+02 0.331E+02 -.324E+02 0.296E+02 -.368E+02 0.263E+00 -.470E+01 0.370E+01 -.125E-03 0.454E-04 -.801E-04
0.403E+02 -.270E+02 0.350E+02 -.446E+02 0.276E+02 -.390E+02 0.435E+01 -.573E+00 0.396E+01 -.201E-03 0.639E-04 -.726E-04
-.561E+02 0.215E+01 0.158E+02 0.605E+02 -.354E+01 -.195E+02 -.434E+01 0.138E+01 0.370E+01 0.442E-03 0.107E-03 -.689E-04
-.710E+02 -.913E+01 -.117E+02 0.766E+02 0.933E+01 0.133E+02 -.561E+01 -.209E+00 -.167E+01 0.319E-03 0.165E-03 -.139E-04
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.303E+02 0.268E+02 0.431E+01 -.158E+01 -.356E+01 -.269E-03 0.826E-04 0.948E-04
0.751E+02 -.190E+01 0.978E+01 -.807E+02 0.153E+01 -.114E+02 0.559E+01 0.375E+00 0.167E+01 -.427E-03 0.135E-03 0.270E-03
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.304E+02 -.470E+01 -.361E+01 0.263E+00 0.843E-04 -.123E-03 0.787E-04
0.484E+02 0.328E+02 -.623E+01 -.531E+02 -.365E+02 0.647E+01 0.468E+01 0.362E+01 -.245E+00 0.542E-04 0.746E-04 -.147E-03
0.654E+02 0.181E+02 0.124E+02 -.695E+02 -.203E+02 -.161E+02 0.417E+01 0.219E+01 0.375E+01 -.133E-03 0.842E-04 0.274E-04
0.653E+02 0.122E+02 -.873E+01 -.708E+02 -.125E+02 0.103E+02 0.556E+01 0.221E+00 -.155E+01 -.252E-03 -.509E-04 0.154E-03
-.621E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.533E+02 -.403E+01 -.168E+01 -.383E+01 -.308E-03 -.377E-04 -.969E-04
-.711E+02 -.814E+01 -.314E+02 0.768E+02 0.789E+01 0.301E+02 -.576E+01 0.258E+00 0.133E+01 0.459E-05 0.351E-04 0.138E-04
0.120E+02 -.687E+01 0.422E+02 -.113E+02 0.715E+01 -.480E+02 -.715E+00 -.277E+00 0.589E+01 -.181E-03 -.377E-04 -.700E-04
0.484E+02 -.341E+02 0.471E+02 -.523E+02 0.369E+02 -.504E+02 0.386E+01 -.284E+01 0.329E+01 -.233E-03 0.534E-04 -.146E-03
-.190E+01 0.146E+02 -.593E+02 0.146E+01 -.144E+02 0.650E+02 0.441E+00 -.227E+00 -.568E+01 -.154E-03 -.381E-04 -.146E-04
-.375E+02 0.287E+02 -.380E+02 0.415E+02 -.314E+02 0.412E+02 -.400E+01 0.267E+01 -.317E+01 -.187E-03 -.468E-04 -.302E-03
-.403E+02 -.250E+02 -.962E+01 0.450E+02 0.286E+02 0.972E+01 -.473E+01 -.359E+01 -.103E+00 -.246E-03 -.198E-03 0.377E-04
0.557E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.336E+01 0.105E+00 0.114E-03 -.153E-03 0.239E-04
0.414E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.323E+01 0.444E+01 0.244E+01 0.907E-05 -.775E-04 -.717E-04
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.285E-01 0.821E+00 -.474E-04 0.625E-04 -.134E-03
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.371E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 0.865E-04 -.188E-03 -.595E-04
-.680E+02 -.667E+01 -.524E+02 0.737E+02 0.598E+01 0.540E+02 -.576E+01 0.692E+00 -.153E+01 -.898E-04 -.126E-03 -.124E-03
0.590E+01 -.262E+02 -.578E+02 -.759E+01 0.278E+02 0.630E+02 0.168E+01 -.165E+01 -.518E+01 0.186E-03 -.922E-04 0.104E-03
0.732E+02 0.113E+02 -.349E+00 -.789E+02 -.121E+02 0.150E+01 0.572E+01 0.806E+00 -.116E+01 0.135E-04 0.295E-04 0.186E-05
-.337E+02 -.271E+02 0.654E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 0.109E-03 0.100E-03 0.289E-04
-.409E+02 -.188E+02 0.140E+02 0.466E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.992E+00 0.390E-03 0.120E-03 -.884E-04
-.404E+02 0.217E+02 0.635E+02 0.427E+02 -.230E+02 -.688E+02 -.230E+01 0.135E+01 0.525E+01 -.655E-04 0.212E-04 -.565E-04
0.241E+02 -.178E+02 -.570E+02 -.265E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 -.156E-04 -.212E-03 0.469E-04
0.229E+02 0.499E+02 0.552E+02 -.229E+02 -.549E+02 -.582E+02 0.674E-01 0.503E+01 0.301E+01 0.266E-04 0.380E-03 0.149E-03
0.382E+02 0.217E+02 0.614E+02 -.418E+02 -.224E+02 -.660E+02 0.355E+01 0.628E+00 0.462E+01 0.850E-04 0.368E-03 0.228E-03
-.183E+00 -.461E+02 -.373E+02 0.868E-01 0.512E+02 0.402E+02 0.967E-01 -.506E+01 -.296E+01 -.134E-03 0.490E-04 -.151E-03
-.277E+02 -.339E+02 -.468E+02 0.310E+02 0.344E+02 0.515E+02 -.335E+01 -.491E+00 -.477E+01 -.169E-04 0.141E-03 -.439E-04
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.139E+01 -.534E+01 0.276E-03 -.208E-03 -.234E-03
0.438E+02 -.296E+02 -.179E+02 -.486E+02 0.327E+02 0.184E+02 0.482E+01 -.311E+01 -.433E+00 0.782E-04 -.884E-04 -.772E-04
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.278E+02 -.297E+02 -.220E+01 0.153E+01 0.507E+01 -.295E-03 0.718E-04 0.206E-03
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.481E+00 -.429E-03 0.145E-03 0.234E-03
0.557E+02 0.255E+01 0.320E+02 -.613E+02 -.442E+01 -.363E+02 0.556E+01 0.186E+01 0.434E+01 0.239E-03 0.346E-04 -.956E-05
0.934E+01 -.177E+02 0.172E+02 -.123E+02 0.195E+02 -.221E+02 0.293E+01 -.180E+01 0.486E+01 0.153E-03 -.644E-04 0.144E-03
-----------------------------------------------------------------------------------------------
0.875E+01 0.503E+01 0.606E+02 0.613E-12 -.721E-12 0.352E-12 -.878E+01 -.510E+01 -.606E+02 0.102E-01 0.152E-01 0.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61027 6.01534 11.89107 -0.006015 -0.031157 0.011982
0.30174 6.71695 12.49364 0.009263 0.010925 0.006875
0.38681 7.99180 11.91586 -0.008122 0.003906 -0.007271
12.77894 8.10417 10.88340 -0.001283 -0.000607 -0.006057
1.30743 8.93833 12.35138 0.000548 -0.013795 0.006682
2.12008 8.52504 13.40028 -0.010779 -0.016776 -0.005984
2.04649 7.20880 0.49222 -0.007998 -0.006387 -0.001109
1.14181 6.25300 0.04492 -0.001105 0.008654 -0.004880
2.89364 7.18277 1.71172 0.000795 0.005733 0.005101
3.01311 9.32366 0.76989 -0.000218 0.017801 -0.003944
3.65359 9.08310 3.13872 0.008668 -0.004776 -0.015525
4.59220 10.10364 3.27491 0.001063 0.004747 0.008332
4.68150 10.82118 4.46926 -0.002873 -0.001453 0.000224
3.82446 10.49680 5.51913 0.006856 0.006200 -0.000694
2.89187 9.45911 5.39120 -0.008550 0.004403 0.016401
2.80664 8.75225 4.20559 -0.010237 -0.006515 0.001460
4.47075 12.30119 7.04081 0.000327 0.001967 0.003863
5.85890 12.40322 7.07816 0.000886 -0.000268 -0.001021
6.43876 0.05719 7.62932 0.003657 0.003859 -0.001259
5.62734 1.06217 8.15764 0.013334 0.003617 0.008636
4.23527 0.96712 8.07810 -0.009791 0.017689 0.010674
3.66283 13.31995 7.53327 -0.004923 -0.003922 -0.002132
7.17991 2.08477 9.85850 -0.008452 -0.000135 0.000463
7.30136 3.45596 10.42570 0.003097 0.001025 0.006150
6.34273 4.26992 9.81416 0.002121 0.004527 0.005706
5.65511 3.47167 8.77718 0.001737 -0.002064 -0.009135
6.13865 5.60100 10.16545 0.015740 -0.006208 0.009370
7.01279 6.08415 11.13128 0.000717 0.003131 -0.004936
7.99165 5.27794 11.71773 0.002767 -0.002899 -0.001485
8.16079 3.93292 11.40937 -0.013383 0.006387 -0.003594
8.84514 6.13195 12.57083 0.010602 -0.005282 0.008431
7.20590 7.47707 11.61629 -0.014703 0.011511 -0.010402
9.26481 8.59034 12.56801 0.001566 -0.002242 -0.003749
10.26255 8.49702 0.07679 -0.000945 0.012489 -0.007405
11.25243 9.47005 0.11357 0.003608 0.014426 -0.003052
11.22642 10.56050 12.67743 -0.010122 -0.012410 -0.005931
10.19627 10.66438 11.74192 0.021172 -0.001693 0.015818
9.21761 9.67764 11.68033 0.011328 -0.013965 0.009048
12.58135 11.96857 0.46208 0.014448 0.009877 0.007945
0.45021 12.10227 0.83811 -0.000608 -0.008406 0.001729
0.76935 12.50372 2.14133 -0.005502 -0.001243 0.000810
13.20967 12.80629 3.03282 -0.001878 0.005503 -0.001808
11.87592 12.78119 2.60193 0.001263 0.000764 -0.000987
11.55680 12.34882 1.33094 -0.007279 -0.006819 -0.002716
12.55423 12.33654 5.32841 -0.008989 -0.015721 -0.001752
12.60737 13.05625 6.60586 0.008743 -0.000296 0.007608
0.19262 0.50324 6.50572 0.007364 -0.005172 -0.000844
0.67744 0.54826 5.08101 0.003897 0.002507 -0.002286
0.61587 1.19199 7.64022 0.004558 -0.002454 -0.000407
13.32009 0.98829 8.79183 0.000279 0.000018 0.003170
12.15451 0.22781 8.76709 -0.020185 -0.005396 -0.004436
11.78561 12.91693 7.71247 0.001651 -0.001578 -0.005983
11.45714 0.33666 10.05980 -0.016647 -0.004493 0.015722
0.05177 1.51103 10.20881 0.000079 -0.000360 -0.002683
11.92062 1.49849 12.22129 -0.004442 -0.004337 0.001183
10.57016 1.51356 12.61857 0.001715 -0.000314 -0.001246
10.20392 1.93111 0.41535 -0.009898 0.004362 0.001773
11.17386 2.39957 1.30291 0.005206 0.001173 -0.007592
12.51997 2.36093 0.93045 -0.003298 0.001063 0.004978
12.89383 1.91929 13.14716 0.007989 -0.003497 -0.002311
9.77944 3.39823 3.06544 -0.014769 0.007883 0.000772
8.82585 4.04122 2.26838 -0.002382 -0.004101 0.005334
7.76332 4.72534 2.86626 0.004968 -0.006446 0.004478
7.64070 4.76872 4.25340 0.002226 0.001761 -0.003011
8.58916 4.10805 5.04773 -0.008369 0.005588 0.002369
9.64700 3.42334 4.46262 0.011257 -0.008119 -0.010938
5.40560 5.39539 5.42001 -0.022576 -0.019404 -0.009980
5.13111 6.53565 6.36892 -0.004413 0.002909 0.000898
6.24189 7.38754 6.36191 0.010494 0.011622 0.000667
7.18607 6.89846 5.33511 -0.009986 -0.004754 0.003950
6.39025 8.46762 7.22912 -0.001056 -0.000558 -0.004539
5.32066 8.67758 8.08712 -0.001193 -0.008268 -0.006591
4.16538 7.89443 8.04566 -0.004889 -0.017437 -0.007698
4.03805 6.79133 7.19774 -0.005378 0.006368 0.004965
3.16467 8.51780 8.95761 0.014784 -0.003105 -0.007194
5.12382 9.77755 9.06125 -0.013873 -0.021221 -0.011782
3.06152 10.80555 10.03263 -0.009425 -0.003625 0.002714
1.69773 10.96191 9.76200 0.003013 -0.007766 -0.001133
1.03010 12.12959 10.12124 -0.008770 -0.002718 -0.002900
1.73499 13.20616 10.66710 -0.002745 -0.005032 -0.002607
3.06545 13.00707 11.05032 0.010633 -0.002046 0.004341
3.72138 11.81053 10.76008 -0.003546 0.013037 0.008878
1.49981 3.66352 10.05985 -0.000513 -0.005721 -0.022865
0.10066 3.08529 10.21756 0.006755 -0.001854 0.009657
12.57203 3.60962 9.23299 -0.004990 0.008097 -0.011679
12.96728 4.31676 8.14880 -0.006837 -0.000098 0.011074
0.90434 4.54203 7.86771 0.016772 0.000567 -0.001622
1.86365 4.20192 8.75865 -0.006201 0.003745 -0.006279
11.08335 5.88237 7.94353 -0.014192 -0.016246 0.048388
10.87500 7.00888 7.03051 -0.000439 -0.006493 0.017562
11.51556 6.72358 5.81603 0.000578 0.005695 0.000282
12.29991 5.47593 5.99824 -0.016476 0.017167 0.002058
11.38961 7.55268 4.70438 0.007475 -0.011397 -0.012325
10.63510 8.70025 4.92552 -0.005371 0.010218 -0.006646
10.11572 9.03146 6.17912 -0.000922 -0.004726 -0.003760
10.19436 8.19187 7.27734 -0.007843 0.008956 0.010568
9.33733 10.27930 6.05906 0.016863 -0.016788 -0.028488
10.10066 9.68533 3.95004 -0.012016 0.009436 -0.001636
8.61548 11.71174 4.17849 0.002526 0.012390 0.000684
7.81843 11.60055 3.03544 -0.001415 -0.006007 -0.004510
7.02441 12.67241 2.62773 -0.008253 -0.013065 -0.012726
7.03088 0.38823 3.34069 0.000508 0.012981 0.005337
7.87236 0.51297 4.45122 0.005594 -0.008565 0.007890
8.66525 12.92188 4.88202 -0.004799 0.015540 0.003101
5.58058 1.74213 1.94573 -0.000762 0.005674 -0.000257
4.39241 2.47050 2.05153 0.005761 0.004259 -0.012010
3.74785 2.87703 0.88604 0.000630 -0.000603 0.018397
4.26789 2.58372 13.10112 -0.017224 0.006938 0.004147
5.45188 1.85227 13.02026 0.009039 -0.010678 -0.020035
6.12867 1.42168 0.70162 0.002108 0.001071 0.005687
12.06822 6.90685 10.97543 0.016777 0.004087 0.007672
3.39211 8.50205 1.86663 0.000381 0.001960 0.015026
6.18669 2.17126 8.84786 -0.000826 0.007911 0.005784
8.40712 7.46873 12.36961 0.010193 0.017328 -0.005138
13.38869 13.02753 4.43082 -0.004707 -0.003454 0.006590
12.28304 1.07491 10.90722 0.000150 0.008017 0.005711
6.71815 5.64688 4.91410 0.006739 -0.009956 -0.008524
3.76640 9.68410 9.49558 -0.013244 0.002702 0.004505
12.04546 5.04316 7.34405 -0.006457 -0.001938 0.017408
9.31113 10.59454 4.69645 0.006162 -0.019674 0.008555
3.78786 11.12896 6.73713 0.002639 -0.000286 0.002882
12.19012 4.89075 12.13275 0.008361 0.005035 0.003307
12.53543 9.00980 10.09867 -0.007920 0.010549 -0.012524
3.09243 6.25578 2.48154 -0.000675 -0.015343 0.020516
3.32097 10.49642 0.62547 0.000249 -0.010301 0.005215
12.25658 11.50448 12.67717 0.006598 0.007011 0.007328
7.75744 1.06878 10.20442 -0.004373 -0.000524 0.009356
4.79863 3.84671 7.98771 0.013509 0.001827 0.001674
9.76454 5.77112 13.28816 0.001411 -0.001480 -0.002946
6.49274 8.44689 11.40597 0.008182 0.000609 -0.008613
10.92505 2.78220 2.61372 0.008767 -0.005331 -0.006897
11.94344 11.30216 5.09267 0.011930 0.020752 -0.002008
1.51097 1.27829 4.57694 0.002526 -0.000318 0.001540
10.34306 13.35203 10.33875 0.003526 -0.003016 -0.000276
2.26488 3.74151 11.02742 0.002541 -0.004512 0.002019
1.23497 1.02328 10.84625 -0.003285 0.010612 0.003887
4.70372 4.44933 5.12782 0.017206 0.019492 0.003162
8.18227 7.45749 4.89804 0.019367 -0.000318 -0.010947
2.02666 8.11671 9.17189 -0.015824 -0.004284 0.005813
5.93609 10.61798 9.40013 -0.000652 0.006501 -0.002817
6.20398 1.46062 3.14825 0.008568 -0.000053 0.001823
10.53760 5.67847 9.02733 0.015506 0.007105 -0.034497
13.04697 4.91328 5.21751 0.002310 -0.011111 -0.006485
8.78052 10.89426 6.96506 -0.001106 0.002138 0.009640
10.23990 9.70580 2.74195 -0.002461 0.004114 -0.000182
1.34803 9.94618 11.94425 -0.006360 -0.004586 -0.007415
1.04769 5.26657 0.49924 0.003397 -0.002427 0.013013
5.22840 10.36432 2.43189 0.007959 0.010311 0.005437
5.39636 11.63683 4.56163 -0.005099 -0.000150 0.001459
2.21529 9.24627 6.22006 0.006853 0.010135 -0.014894
2.06547 7.96041 4.09474 0.002848 0.019935 0.002928
6.50401 11.60039 6.72960 0.007080 -0.012133 -0.003352
7.52180 0.11243 7.72558 0.005409 -0.002869 -0.006904
3.61062 1.74587 8.50996 0.000747 -0.007129 -0.006335
2.58579 13.17575 7.52473 -0.009663 0.002745 0.000129
5.37705 6.21947 9.69391 -0.002070 0.007207 -0.007345
8.93707 3.32402 11.87218 0.005939 -0.001631 0.006275
10.28089 7.68460 0.79508 0.002164 0.006959 0.007638
12.02394 9.42406 0.88096 -0.005210 0.004405 -0.006741
10.15554 11.51435 11.06328 0.007494 -0.006310 0.000298
8.42074 9.76440 10.94275 0.001828 0.003540 -0.007346
1.24804 11.84255 0.14287 0.007765 -0.004645 -0.006284
1.81167 12.54019 2.45949 0.003460 -0.005714 -0.001688
11.07881 13.07866 3.28276 -0.001707 -0.002887 -0.002759
10.51740 12.28048 1.01328 -0.000360 -0.000309 0.001582
1.48151 1.85189 7.60836 0.004502 -0.005543 -0.003312
10.92330 12.24875 7.74705 -0.007301 0.004401 -0.004277
9.80356 1.13777 11.94334 0.000103 0.000454 -0.003894
9.15549 1.89467 0.71032 0.000463 -0.003244 -0.007701
13.27873 2.68077 1.64673 -0.003898 -0.003514 -0.001620
0.48166 1.87734 12.89400 -0.002288 0.000611 0.007968
8.94818 4.07445 1.18929 0.002690 0.001768 -0.004260
7.04350 5.26150 2.24635 -0.006280 -0.003397 -0.010890
8.50449 4.15522 6.13610 -0.000051 0.000830 -0.007390
10.39940 2.91849 5.07092 -0.004630 0.008479 -0.002448
7.26491 9.11783 7.23923 -0.001877 -0.006887 -0.005768
3.14097 6.17646 7.17951 -0.002621 -0.001275 -0.001772
1.12264 10.16219 9.30236 -0.006219 0.007371 -0.000036
13.43122 12.15405 9.96306 -0.005871 0.002621 -0.002210
3.59699 0.33563 11.53381 -0.003812 0.004554 0.002744
4.76152 11.68731 11.04897 -0.000674 0.008976 0.006470
13.24445 3.38325 11.22943 -0.001827 0.000042 -0.010916
11.51616 3.44197 9.44154 0.005404 0.004793 -0.003695
1.17429 5.01987 6.92579 0.000960 -0.003220 -0.012075
2.91539 4.42059 8.57806 -0.006080 -0.006862 -0.007588
11.81915 7.30304 3.73327 -0.009061 0.009726 0.006360
9.74445 8.43576 8.24030 0.007669 -0.010443 -0.000426
7.79428 10.66293 2.48077 -0.001178 -0.004459 0.005217
6.36576 12.55771 1.76831 0.001412 0.000876 -0.003458
7.86035 1.44839 5.00635 0.000861 0.010642 -0.000294
9.29830 13.01537 5.76168 0.005461 -0.001473 0.013109
4.00682 2.72290 3.04009 0.004177 0.004244 0.011030
2.83027 3.46201 0.96378 -0.007554 0.001485 0.000888
5.86694 1.57151 12.05202 -0.002207 -0.004657 0.003374
7.06620 0.87313 0.62255 -0.000981 -0.002307 0.003578
11.28762 6.65137 10.36184 0.005715 -0.003055 0.001031
3.74503 2.90352 12.20211 0.001270 -0.002514 0.000508
-----------------------------------------------------------------------------------
total drift: -0.014710 -0.059947 0.020599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4951911938 eV
energy without entropy= -1428.5440683511 energy(sigma->0) = -1428.51148358
d Force = 0.1460452E-03[-0.453E-04, 0.337E-03] d Energy = 0.1336674E-03 0.124E-04
d Force = 0.2557736E+00[ 0.256E+00, 0.256E+00] d Ewald = 0.2557734E+00 0.220E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1902113E-03 (-0.9661200E-02)
number of electron 692.0000049 magnetization
augmentation part 29.5104304 magnetization
free energy = -0.142849538307E+04 energy without entropy= -0.142854422042E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1654127E-03 (-0.2077506E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5103900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
0.9156
free energy = -0.142849554849E+04 energy without entropy= -0.142854447458E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1293524E-04 (-0.4947707E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5103070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
0.9473 1.9512
free energy = -0.142849553555E+04 energy without entropy= -0.142854439585E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9269424E-06 (-0.2793637E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5103070 magnetization
free energy = -0.142849553462E+04 energy without entropy= -0.142854444291E+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 -57.1258 2 -55.2149 3 -55.2323 4 -57.1458 5 -55.0752
6 -55.2800 7 -55.2974 8 -55.1823 9 -57.2195 10 -57.2407
11 -55.3343 12 -54.4186 13 -54.3014 14 -55.8518 15 -54.3551
16 -54.4716 17 -55.6636 18 -54.2412 19 -54.3393 20 -55.3834
21 -54.3929 22 -54.2297 23 -57.4051 24 -55.5157 25 -55.5132
26 -57.4498 27 -55.4155 28 -55.5223 29 -55.4869 30 -55.3333
31 -57.3833 32 -57.4318 33 -55.3033 34 -54.1088 35 -54.0610
36 -55.4197 37 -53.8708 38 -54.1311 39 -55.5625 40 -54.1277
41 -54.2960 42 -55.2453 43 -54.2564 44 -54.1150 45 -57.2938
46 -55.3197 47 -55.4030 48 -57.2907 49 -55.2708 50 -55.4754
51 -55.2400 52 -55.1858 53 -56.9287 54 -57.4890 55 -55.3653
56 -54.1949 57 -54.2838 58 -55.6931 59 -54.1691 60 -54.2642
61 -55.9737 62 -54.3778 63 -54.5512 64 -55.3953 65 -54.6585
66 -54.5012 67 -57.2069 68 -55.3794 69 -55.3775 70 -57.2676
71 -55.2183 72 -55.3214 73 -55.3673 74 -55.2997 75 -57.3076
76 -57.1599 77 -55.2921 78 -54.1579 79 -54.2111 80 -55.7387
81 -54.1244 82 -54.1718 83 -56.4378 84 -55.0134 85 -55.0109
86 -56.0249 87 -55.1692 88 -54.6056 89 -57.8525 90 -55.5842
91 -55.5914 92 -57.7043 93 -55.3991 94 -55.4260 95 -55.4075
96 -55.3875 97 -57.3340 98 -57.2763 99 -55.4339 100 -54.5300
101 -54.4164 102 -55.8488 103 -54.3001 104 -54.5062 105 -55.4507
106 -53.7781 107 -53.8381 108 -53.6340 109 -53.9664 110 -54.0360
111 -70.2511 112 -70.5969 113 -70.8897 114 -70.8536 115 -70.6755
116 -70.5524 117 -70.5838 118 -70.6793 119 -71.1706 120 -70.7814
121 -77.2428 122 -75.8168 123 -75.7913 124 -75.9207 125 -75.9783
126 -76.8481 127 -76.0774 128 -76.1726 129 -76.1247 130 -76.1349
131 -77.2916 132 -76.0750 133 -75.9260 134 -75.5121 135 -75.7461
136 -77.1801 137 -75.8365 138 -76.0029 139 -75.9944 140 -75.8693
141 -77.1205 142 -76.6782 143 -76.4278 144 -76.0501 145 -75.9694
146 -37.9372 147 -38.0934 148 -37.6071 149 -37.6122 150 -37.7321
151 -37.7469 152 -37.4610 153 -37.4899 154 -37.7311 155 -37.6319
156 -38.3930 157 -38.1976 158 -37.2719 159 -37.3940 160 -36.9438
161 -37.2681 162 -37.3169 163 -37.4082 164 -37.5633 165 -37.4217
166 -38.2690 167 -38.0996 168 -37.2281 169 -37.7057 170 -37.3950
171 -37.4228 172 -37.6131 173 -37.7119 174 -38.0191 175 -37.8496
176 -38.1561 177 -38.2490 178 -37.2547 179 -37.6631 180 -37.3586
181 -37.1854 182 -37.8535 183 -38.0914 184 -38.1724 185 -37.7260
186 -38.3125 187 -38.3489 188 -37.6899 189 -37.7309 190 -37.5857
191 -37.8012 192 -36.8738 193 -37.0338 194 -37.3240 195 -37.5661
196 -39.8292 197 -36.7955
E-fermi : -0.3763 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9699 2.00000
2 -22.6545 2.00000
3 -22.6337 2.00000
4 -22.6059 2.00000
5 -22.5998 2.00000
6 -22.5557 2.00000
7 -22.5480 2.00000
8 -22.5162 2.00000
9 -22.4444 2.00000
10 -22.4224 2.00000
11 -22.3806 2.00000
12 -22.3744 2.00000
13 -22.3330 2.00000
14 -22.2621 2.00000
15 -22.2006 2.00000
16 -22.0817 2.00000
17 -22.0653 2.00000
18 -21.9593 2.00000
19 -21.9123 2.00000
20 -21.8707 2.00000
21 -21.8625 2.00000
22 -21.8422 2.00000
23 -21.7777 2.00000
24 -21.7157 2.00000
25 -21.4831 2.00000
26 -20.2604 2.00000
27 -19.9298 2.00000
28 -19.8668 2.00000
29 -19.8576 2.00000
30 -19.7508 2.00000
31 -19.7121 2.00000
32 -19.7082 2.00000
33 -19.6794 2.00000
34 -19.6367 2.00000
35 -19.3578 2.00000
36 -18.1481 2.00000
37 -18.0804 2.00000
38 -17.9515 2.00000
39 -17.9146 2.00000
40 -17.7273 2.00000
41 -17.2664 2.00000
42 -17.1132 2.00000
43 -17.0951 2.00000
44 -16.9582 2.00000
45 -16.8823 2.00000
46 -16.8240 2.00000
47 -16.7465 2.00000
48 -16.6682 2.00000
49 -16.5695 2.00000
50 -16.3868 2.00000
51 -16.0038 2.00000
52 -15.9329 2.00000
53 -15.8406 2.00000
54 -15.7324 2.00000
55 -15.5983 2.00000
56 -15.3419 2.00000
57 -15.2574 2.00000
58 -15.2309 2.00000
59 -15.0511 2.00000
60 -14.9842 2.00000
61 -14.9677 2.00000
62 -14.7631 2.00000
63 -14.7321 2.00000
64 -14.7030 2.00000
65 -14.4022 2.00000
66 -14.3195 2.00000
67 -14.2711 2.00000
68 -14.1985 2.00000
69 -14.1764 2.00000
70 -14.1538 2.00000
71 -14.0637 2.00000
72 -14.0075 2.00000
73 -13.9648 2.00000
74 -13.9508 2.00000
75 -13.9055 2.00000
76 -13.8465 2.00000
77 -13.6921 2.00000
78 -13.6275 2.00000
79 -13.4707 2.00000
80 -13.3645 2.00000
81 -13.0213 2.00000
82 -12.8990 2.00000
83 -12.8673 2.00000
84 -12.7640 2.00000
85 -12.6395 2.00000
86 -12.5424 2.00000
87 -12.5308 2.00000
88 -12.4849 2.00000
89 -12.4251 2.00000
90 -12.2650 2.00000
91 -12.1511 2.00000
92 -11.9823 2.00000
93 -11.9462 2.00000
94 -11.7171 2.00000
95 -11.6873 2.00000
96 -11.5997 2.00000
97 -11.4425 2.00000
98 -11.4290 2.00000
99 -11.3015 2.00000
100 -11.1872 2.00000
101 -11.1476 2.00000
102 -11.0511 2.00000
103 -11.0223 2.00000
104 -10.9747 2.00000
105 -10.9521 2.00000
106 -10.8779 2.00000
107 -10.8148 2.00000
108 -10.6684 2.00000
109 -10.6277 2.00000
110 -10.5483 2.00000
111 -10.5269 2.00000
112 -10.5062 2.00000
113 -10.3981 2.00000
114 -10.3554 2.00000
115 -10.3138 2.00000
116 -10.2503 2.00000
117 -10.2459 2.00000
118 -10.1805 2.00000
119 -10.1627 2.00000
120 -10.0803 2.00000
121 -10.0349 2.00000
122 -9.9840 2.00000
123 -9.8980 2.00000
124 -9.7785 2.00000
125 -9.6887 2.00000
126 -9.5503 2.00000
127 -9.4501 2.00000
128 -9.3952 2.00000
129 -9.3063 2.00000
130 -9.1958 2.00000
131 -9.1527 2.00000
132 -9.0959 2.00000
133 -9.0738 2.00000
134 -9.0207 2.00000
135 -8.9280 2.00000
136 -8.8398 2.00000
137 -8.7950 2.00000
138 -8.7797 2.00000
139 -8.7642 2.00000
140 -8.6862 2.00000
141 -8.6741 2.00000
142 -8.4429 2.00000
143 -8.3792 2.00000
144 -8.3268 2.00000
145 -8.2623 2.00000
146 -8.1226 2.00000
147 -8.0849 2.00000
148 -8.0568 2.00000
149 -7.9939 2.00000
150 -7.8834 2.00000
151 -7.8415 2.00000
152 -7.8231 2.00000
153 -7.7738 2.00000
154 -7.7626 2.00000
155 -7.6898 2.00000
156 -7.6474 2.00000
157 -7.6036 2.00000
158 -7.5530 2.00000
159 -7.5101 2.00000
160 -7.4038 2.00000
161 -7.3684 2.00000
162 -7.3208 2.00000
163 -7.2791 2.00000
164 -7.1925 2.00000
165 -7.1728 2.00000
166 -7.1362 2.00000
167 -7.1177 2.00000
168 -7.0989 2.00000
169 -7.0944 2.00000
170 -7.0796 2.00000
171 -7.0302 2.00000
172 -7.0088 2.00000
173 -6.9963 2.00000
174 -6.9795 2.00000
175 -6.9408 2.00000
176 -6.9126 2.00000
177 -6.8885 2.00000
178 -6.8657 2.00000
179 -6.8311 2.00000
180 -6.8003 2.00000
181 -6.7898 2.00000
182 -6.7715 2.00000
183 -6.7238 2.00000
184 -6.7180 2.00000
185 -6.6659 2.00000
186 -6.6643 2.00000
187 -6.6372 2.00000
188 -6.6160 2.00000
189 -6.5663 2.00000
190 -6.5503 2.00000
191 -6.5006 2.00000
192 -6.4553 2.00000
193 -6.4363 2.00000
194 -6.4161 2.00000
195 -6.3743 2.00000
196 -6.3565 2.00000
197 -6.3534 2.00000
198 -6.3326 2.00000
199 -6.3131 2.00000
200 -6.2698 2.00000
201 -6.2476 2.00000
202 -6.2036 2.00000
203 -6.1721 2.00000
204 -6.1579 2.00000
205 -6.1238 2.00000
206 -6.1009 2.00000
207 -6.0841 2.00000
208 -6.0742 2.00000
209 -6.0284 2.00000
210 -6.0026 2.00000
211 -5.9822 2.00000
212 -5.9726 2.00000
213 -5.9271 2.00000
214 -5.9188 2.00000
215 -5.8936 2.00000
216 -5.8833 2.00000
217 -5.8682 2.00000
218 -5.8452 2.00000
219 -5.8268 2.00000
220 -5.8029 2.00000
221 -5.7755 2.00000
222 -5.7473 2.00000
223 -5.7298 2.00000
224 -5.6894 2.00000
225 -5.6672 2.00000
226 -5.6581 2.00000
227 -5.6142 2.00000
228 -5.5930 2.00000
229 -5.5532 2.00000
230 -5.5281 2.00000
231 -5.5078 2.00000
232 -5.4946 2.00000
233 -5.4929 2.00000
234 -5.4389 2.00000
235 -5.4277 2.00000
236 -5.3771 2.00000
237 -5.3543 2.00000
238 -5.3343 2.00000
239 -5.3023 2.00000
240 -5.2839 2.00000
241 -5.2602 2.00000
242 -5.2322 2.00000
243 -5.2177 2.00000
244 -5.1826 2.00000
245 -5.1637 2.00000
246 -5.1531 2.00000
247 -5.0955 2.00000
248 -5.0796 2.00000
249 -5.0688 2.00000
250 -5.0548 2.00000
251 -5.0344 2.00000
252 -4.9866 2.00000
253 -4.9566 2.00000
254 -4.9409 2.00000
255 -4.9134 2.00000
256 -4.8943 2.00000
257 -4.8295 2.00000
258 -4.8179 2.00000
259 -4.7928 2.00000
260 -4.7591 2.00000
261 -4.7445 2.00000
262 -4.7121 2.00000
263 -4.6696 2.00000
264 -4.6169 2.00000
265 -4.6060 2.00000
266 -4.5390 2.00000
267 -4.4663 2.00000
268 -4.3726 2.00000
269 -4.3218 2.00000
270 -4.2920 2.00000
271 -4.2700 2.00000
272 -4.1234 2.00000
273 -4.1189 2.00000
274 -4.0871 2.00000
275 -4.0587 2.00000
276 -3.9694 2.00000
277 -3.9660 2.00000
278 -3.8460 2.00000
279 -3.7899 2.00000
280 -3.6837 2.00000
281 -3.5814 2.00000
282 -3.5398 2.00000
283 -3.4281 2.00000
284 -3.4203 2.00000
285 -3.3965 2.00000
286 -3.3852 2.00000
287 -3.2498 2.00000
288 -3.1137 2.00000
289 -3.0374 2.00000
290 -2.9641 2.00000
291 -2.9127 2.00000
292 -2.8833 2.00000
293 -2.8494 2.00000
294 -2.8459 2.00000
295 -2.8262 2.00000
296 -2.7900 2.00000
297 -2.7600 2.00000
298 -2.7291 2.00000
299 -2.7182 2.00000
300 -2.6579 2.00000
301 -2.6120 2.00000
302 -2.6037 2.00000
303 -2.5777 2.00000
304 -2.5379 2.00000
305 -2.4915 2.00000
306 -2.4706 2.00000
307 -2.4513 2.00000
308 -2.3692 2.00000
309 -2.3545 2.00000
310 -2.3482 2.00000
311 -2.3318 2.00000
312 -2.2976 2.00000
313 -2.2787 2.00000
314 -2.2669 2.00000
315 -2.2116 2.00000
316 -2.1959 2.00000
317 -2.1638 2.00000
318 -2.0541 2.00000
319 -1.9673 2.00000
320 -1.9163 2.00000
321 -1.8735 2.00000
322 -1.8399 2.00000
323 -1.8275 2.00000
324 -1.7944 2.00000
325 -1.7832 2.00000
326 -1.7688 2.00000
327 -1.7522 2.00000
328 -1.7200 2.00000
329 -1.6642 2.00000
330 -1.6230 2.00000
331 -1.6166 2.00000
332 -1.5388 2.00000
333 -1.5283 2.00000
334 -1.4830 2.00000
335 -1.4762 2.00000
336 -1.4449 2.00000
337 -1.4302 2.00000
338 -1.3913 2.00000
339 -1.3702 2.00000
340 -1.2985 2.00000
341 -1.1864 2.00000
342 -0.8742 2.00243
343 -0.7007 2.04414
344 -0.6289 2.07049
345 -0.5345 1.97528
346 -0.5130 1.90766
347 0.5093 -0.00000
348 0.6125 -0.00000
349 0.8107 -0.00000
350 0.8697 -0.00000
351 1.0463 -0.00000
352 1.1713 -0.00000
353 1.6262 -0.00000
354 1.6475 -0.00000
355 1.7964 -0.00000
356 1.8189 -0.00000
357 1.8688 -0.00000
358 1.9363 -0.00000
359 1.9520 -0.00000
360 2.1385 -0.00000
361 2.2021 -0.00000
362 2.7046 -0.00000
363 2.9410 -0.00000
364 3.0391 -0.00000
365 3.0498 -0.00000
366 3.1038 -0.00000
367 3.1932 -0.00000
368 3.2155 -0.00000
369 3.2489 -0.00000
370 3.3300 -0.00000
371 3.3446 -0.00000
372 3.3826 -0.00000
373 3.4092 -0.00000
374 3.5021 -0.00000
375 3.5735 -0.00000
376 3.5759 -0.00000
377 3.6158 -0.00000
378 3.6372 -0.00000
379 3.7156 -0.00000
380 3.8016 -0.00000
381 3.8395 -0.00000
382 4.0158 -0.00000
383 4.0975 -0.00000
384 4.2008 -0.00000
385 4.4261 -0.00000
386 4.5928 -0.00000
387 4.6264 -0.00000
388 4.6576 -0.00000
389 4.6818 -0.00000
390 4.6983 -0.00000
391 4.7512 -0.00000
392 4.7833 -0.00000
393 4.8270 -0.00000
394 4.8496 -0.00000
395 4.8964 -0.00000
396 4.9648 0.00000
397 4.9839 0.00000
398 5.0137 0.00000
399 5.0340 0.00000
400 5.0577 0.00000
401 5.0742 0.00000
402 5.1227 0.00000
403 5.1317 0.00000
404 5.1633 0.00000
405 5.2465 0.00000
406 5.2756 0.00000
407 5.4047 0.00000
408 5.4502 0.00000
409 5.4991 0.00000
410 5.5620 0.00000
411 5.6361 0.00000
412 5.7005 0.00000
413 5.7404 0.00000
414 5.8325 0.00000
415 5.9072 0.00000
416 5.9769 0.00000
417 6.0208 0.00000
418 6.1133 0.00000
419 6.1824 0.00000
420 6.2071 0.00000
421 6.2513 0.00000
422 6.3093 0.00000
423 6.3581 0.00000
424 6.3936 0.00000
425 6.4029 0.00000
426 6.4610 0.00000
427 6.5475 0.00000
428 6.5962 0.00000
429 6.6274 0.00000
430 6.7068 0.00000
431 6.7305 0.00000
432 6.7483 0.00000
433 6.7615 0.00000
434 6.8123 0.00000
435 6.8214 0.00000
436 6.8815 0.00000
437 6.9152 0.00000
438 6.9459 0.00000
439 6.9675 0.00000
440 7.0270 0.00000
441 7.0339 0.00000
442 7.0627 0.00000
443 7.1075 0.00000
444 7.1659 0.00000
445 7.1752 0.00000
446 7.2078 0.00000
447 7.2269 0.00000
448 7.2579 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.123 -4.357 -0.453 -0.032 -0.312 -0.106 -0.004 -0.069
-4.357 2.232 0.286 0.053 0.239 0.067 0.003 0.045
-0.453 0.286 1.888 -0.198 0.246 0.204 -0.039 0.035
-0.032 0.053 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.312 0.239 0.246 0.209 1.525 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3805.71582 68.59155 -2984.32332 -198.97740 2297.31503 1134.53593
Hartree 6005.71370 9644.12023 6508.98633 -320.24891 1170.05613 217.15659
E(xc) -2772.64701 -2774.53898 -2772.24411 0.98619 5.91011 4.91463
Local -10835.05705-18440.18790-12216.68609 545.86905 -3393.82650 -1271.47609
n-local -1260.02550 -1258.84070 -1258.09568 -8.11651 -0.01015 -5.21538
augment 137.05371 139.36818 140.80458 -0.36621 2.27776 0.23536
Kinetic 11611.06402 11705.51747 11662.47111 -17.58856 -83.65022 -75.80289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3148691 -15.6710686 -18.7880983 1.5576492 -1.9278332 4.3481456
in kB -12.6599147 -10.2715888 -12.3146432 1.0209599 -1.2635966 2.8499884
external PRESSURE = -11.7487156 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.493E+02 -.135E+02 -.767E+02 0.528E+02 0.146E+02 0.789E+02 -.353E+01 -.115E+01 -.227E+01 -.152E-02 -.254E-02 0.159E-02
-.559E+02 0.707E+02 -.959E+02 0.565E+02 -.714E+02 0.965E+02 -.517E+00 0.665E+00 -.583E+00 -.161E-02 0.306E-03 0.828E-03
-.518E+02 -.249E+02 -.192E+02 0.524E+02 0.260E+02 0.190E+02 -.610E+00 -.105E+01 0.198E+00 -.168E-02 0.912E-03 0.105E-02
-.291E+02 -.291E+01 -.409E+01 0.326E+02 0.375E+01 0.673E+01 -.355E+01 -.845E+00 -.265E+01 -.197E-03 0.373E-03 0.274E-02
-.542E+02 -.756E+02 -.457E+01 0.544E+02 0.789E+02 0.289E+01 -.155E+00 -.340E+01 0.168E+01 -.282E-02 0.890E-03 0.406E-03
-.597E+02 -.740E+01 0.255E+01 0.592E+02 0.787E+01 -.369E+01 0.527E+00 -.487E+00 0.115E+01 -.283E-02 0.851E-03 -.846E-04
-.399E+02 0.109E+03 -.429E+02 0.395E+02 -.110E+03 0.426E+02 0.451E+00 0.108E+01 0.280E+00 -.323E-02 0.828E-04 -.851E-04
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.125E+03 0.250E+00 0.293E+01 -.119E+01 -.248E-02 0.828E-03 -.234E-03
-.960E+01 0.697E+02 0.275E+02 0.710E+01 -.706E+02 -.310E+02 0.251E+01 0.815E+00 0.348E+01 -.226E-02 -.468E-03 0.137E-02
-.448E+02 0.232E+02 0.225E+02 0.419E+02 -.252E+02 -.254E+02 0.288E+01 0.195E+01 0.287E+01 -.201E-02 0.117E-02 0.564E-04
-.327E+02 0.229E+02 0.863E+01 0.341E+02 -.204E+02 -.310E+01 -.131E+01 -.254E+01 -.556E+01 -.143E-02 0.572E-03 0.476E-05
-.977E+02 -.431E+02 0.117E+03 0.992E+02 0.438E+02 -.118E+03 -.153E+01 -.676E+00 0.128E+01 -.184E-02 -.941E-03 -.947E-04
-.615E+02 -.898E+02 0.924E+02 0.634E+02 0.912E+02 -.930E+02 -.196E+01 -.145E+01 0.608E+00 -.221E-02 -.192E-02 -.872E-03
0.356E+02 -.390E+01 0.101E+03 -.357E+02 0.646E+00 -.108E+03 0.119E+00 0.326E+01 0.674E+01 -.179E-02 -.107E-02 -.191E-02
0.147E+03 0.600E+02 -.541E+01 -.148E+03 -.606E+02 0.648E+01 0.135E+01 0.605E+00 -.105E+01 -.179E-02 -.310E-03 -.913E-03
0.129E+03 0.993E+02 0.452E+01 -.131E+03 -.100E+03 -.449E+01 0.147E+01 0.907E+00 -.182E-01 -.138E-02 0.417E-03 -.782E-03
-.138E+02 -.723E+02 0.717E+02 0.174E+02 0.788E+02 -.700E+02 -.363E+01 -.655E+01 -.172E+01 -.110E-02 0.591E-03 0.422E-03
-.104E+03 0.965E+01 0.631E+02 0.106E+03 -.113E+02 -.633E+02 -.197E+01 0.163E+01 0.275E+00 -.557E-05 -.531E-04 0.121E-02
-.141E+03 -.166E+02 0.230E+02 0.143E+03 0.162E+02 -.234E+02 -.224E+01 0.416E+00 0.324E+00 0.609E-03 0.419E-03 0.163E-02
-.263E+02 -.200E+01 0.362E+02 0.238E+02 -.335E+01 -.393E+02 0.253E+01 0.536E+01 0.317E+01 0.201E-03 0.604E-03 0.122E-02
0.625E+02 -.835E+02 0.124E+02 -.639E+02 0.843E+02 -.116E+02 0.144E+01 -.822E+00 -.719E+00 -.104E-02 0.459E-03 0.473E-03
0.916E+02 -.600E+02 0.643E+02 -.936E+02 0.600E+02 -.643E+02 0.200E+01 -.477E-01 0.558E-01 -.192E-02 0.455E-03 0.399E-03
-.343E+02 -.165E+02 -.257E+02 0.353E+02 0.201E+02 0.281E+02 -.941E+00 -.354E+01 -.232E+01 0.127E-02 -.886E-03 0.837E-03
-.428E+02 0.287E+02 -.465E+02 0.438E+02 -.287E+02 0.474E+02 -.962E+00 -.397E-01 -.918E+00 0.164E-02 0.881E-03 -.101E-03
0.344E+02 -.471E+02 -.107E+02 -.349E+02 0.482E+02 0.111E+02 0.467E+00 -.111E+01 -.334E+00 0.135E-02 0.691E-03 -.514E-03
-.296E+02 -.313E+02 -.224E+02 0.311E+02 0.342E+02 0.254E+02 -.156E+01 -.297E+01 -.296E+01 0.136E-02 0.265E-03 0.696E-03
0.106E+03 -.649E+02 -.260E+01 -.108E+03 0.667E+02 0.133E+01 0.232E+01 -.180E+01 0.129E+01 0.131E-02 0.408E-03 -.873E-03
0.984E+02 -.196E+02 -.289E+02 -.993E+02 0.196E+02 0.282E+02 0.901E+00 0.121E-01 0.766E+00 0.221E-02 0.604E-03 -.136E-02
0.293E+02 0.523E+02 -.661E+02 -.289E+02 -.535E+02 0.660E+02 -.388E+00 0.126E+01 0.119E+00 0.271E-02 0.312E-03 -.120E-02
-.469E+02 0.828E+02 -.778E+02 0.493E+02 -.849E+02 0.795E+02 -.248E+01 0.216E+01 -.170E+01 0.233E-02 0.607E-03 -.747E-03
0.831E+02 0.256E+02 -.413E+02 -.851E+02 -.286E+02 0.388E+02 0.204E+01 0.299E+01 0.249E+01 0.342E-02 0.131E-02 -.678E-03
0.650E+02 0.178E+02 -.502E+02 -.662E+02 -.215E+02 0.484E+02 0.126E+01 0.373E+01 0.174E+01 0.286E-02 0.133E-02 -.822E-03
0.791E+02 -.560E+02 -.594E+02 -.749E+02 0.615E+02 0.603E+02 -.417E+01 -.550E+01 -.893E+00 0.276E-02 0.717E-03 -.846E-03
0.275E+02 0.596E+02 -.143E+03 -.271E+02 -.610E+02 0.145E+03 -.389E+00 0.134E+01 -.252E+01 0.758E-03 0.191E-02 -.342E-02
-.393E+02 0.549E+02 -.126E+03 0.404E+02 -.554E+02 0.127E+03 -.107E+01 0.480E+00 -.148E+01 0.760E-03 0.324E-02 -.365E-02
0.712E+02 0.124E+02 -.373E+01 -.766E+02 -.171E+02 0.346E+01 0.540E+01 0.469E+01 0.263E+00 0.198E-02 0.799E-03 0.714E-03
0.116E+03 -.860E+02 0.767E+02 -.117E+03 0.886E+02 -.789E+02 0.618E+00 -.260E+01 0.217E+01 0.400E-02 -.860E-03 0.329E-02
0.134E+03 -.801E+02 0.654E+02 -.135E+03 0.810E+02 -.674E+02 0.106E+01 -.964E+00 0.207E+01 0.348E-02 -.188E-02 0.245E-02
-.418E+02 -.746E+01 -.548E+02 0.435E+02 0.969E+01 0.612E+02 -.168E+01 -.222E+01 -.640E+01 -.392E-03 -.142E-02 -.148E-02
-.162E+03 0.354E+01 0.294E+01 0.164E+03 -.418E+01 -.409E+01 -.203E+01 0.632E+00 0.115E+01 -.565E-02 -.154E-02 -.554E-03
-.189E+03 -.175E+02 -.238E+02 0.191E+03 0.171E+02 0.239E+02 -.219E+01 0.385E+00 -.122E+00 -.542E-02 -.124E-02 -.141E-03
-.767E+02 -.291E+02 0.202E+02 0.760E+02 0.281E+02 -.267E+02 0.690E+00 0.102E+01 0.651E+01 -.161E-03 -.102E-02 -.162E-02
0.801E+02 -.503E+02 -.391E+02 -.815E+02 0.508E+02 0.398E+02 0.141E+01 -.500E+00 -.654E+00 0.511E-02 -.775E-03 -.228E-02
0.129E+03 -.921E+01 -.143E+02 -.132E+03 0.946E+01 0.140E+02 0.213E+01 -.254E+00 0.307E+00 0.477E-02 -.140E-02 -.398E-02
-.291E+02 -.886E+01 -.347E+02 0.288E+02 0.109E+02 0.386E+02 0.262E+00 -.201E+01 -.386E+01 0.232E-02 0.138E-02 -.208E-02
0.492E+02 0.286E+02 0.871E+01 -.501E+02 -.289E+02 -.772E+01 0.849E+00 0.286E+00 -.979E+00 0.107E-02 0.577E-04 -.119E-02
-.509E+02 -.620E+02 0.587E+02 0.515E+02 0.630E+02 -.582E+02 -.612E+00 -.994E+00 -.471E+00 -.108E-03 -.551E-03 -.848E-03
-.393E+02 -.487E+02 0.127E+02 0.386E+02 0.494E+02 -.860E+01 0.771E+00 -.714E+00 -.409E+01 -.151E-02 -.151E-02 -.117E-02
-.102E+03 -.788E+02 0.989E+02 0.104E+03 0.806E+02 -.990E+02 -.245E+01 -.184E+01 0.131E+00 -.403E-03 -.177E-03 -.212E-03
-.199E+02 -.180E+02 0.915E+02 0.207E+02 0.179E+02 -.921E+02 -.794E+00 0.627E-01 0.613E+00 -.728E-03 -.187E-03 0.111E-02
0.113E+03 0.447E+02 0.794E+02 -.114E+03 -.454E+02 -.797E+02 0.878E+00 0.694E+00 0.318E+00 -.187E-03 -.561E-04 0.169E-02
0.139E+03 0.828E+02 0.267E+02 -.141E+03 -.851E+02 -.264E+02 0.258E+01 0.225E+01 -.269E+00 0.582E-03 0.269E-03 0.105E-02
0.738E+02 0.297E+02 0.621E+02 -.726E+02 -.309E+02 -.657E+02 -.122E+01 0.116E+01 0.360E+01 -.405E-03 -.310E-03 0.310E-02
-.185E+02 -.443E+02 0.118E+02 0.175E+02 0.477E+02 -.163E+02 0.989E+00 -.342E+01 0.449E+01 -.260E-02 -.105E-03 0.134E-02
0.376E+02 -.155E+02 -.692E+02 -.393E+02 0.172E+02 0.749E+02 0.171E+01 -.175E+01 -.571E+01 -.669E-03 -.145E-02 0.491E-03
0.160E+03 0.221E+02 0.440E+01 -.163E+03 -.229E+02 -.593E+01 0.244E+01 0.746E+00 0.153E+01 0.385E-02 -.578E-03 -.451E-03
0.156E+03 0.156E+02 -.282E+02 -.158E+03 -.162E+02 0.279E+02 0.153E+01 0.617E+00 0.250E+00 0.408E-02 -.806E-04 -.183E-02
-.153E+02 -.381E+02 -.258E+02 0.170E+02 0.363E+02 0.185E+02 -.175E+01 0.182E+01 0.728E+01 0.110E-02 -.750E-03 -.305E-02
-.151E+03 -.862E+02 -.125E+03 0.153E+03 0.869E+02 0.126E+03 -.171E+01 -.706E+00 -.872E+00 -.167E-02 -.134E-02 -.130E-02
-.144E+03 -.388E+02 -.993E+02 0.147E+03 0.386E+02 0.997E+02 -.227E+01 0.270E+00 -.347E+00 -.308E-02 -.214E-02 -.144E-02
0.254E+01 -.263E+02 -.153E+02 -.856E+01 0.298E+02 0.178E+02 0.601E+01 -.347E+01 -.245E+01 0.121E-02 0.168E-02 -.100E-02
0.373E+02 -.377E+02 0.104E+03 -.378E+02 0.383E+02 -.107E+03 0.475E+00 -.541E+00 0.261E+01 0.255E-02 0.159E-02 -.167E-03
0.970E+02 -.629E+02 0.128E+03 -.979E+02 0.638E+02 -.129E+03 0.894E+00 -.926E+00 0.110E+01 0.234E-02 0.163E-02 0.809E-03
0.306E+02 0.403E+02 0.478E+02 -.270E+02 -.442E+02 -.508E+02 -.363E+01 0.388E+01 0.306E+01 0.856E-03 0.164E-02 -.468E-04
-.172E+02 0.499E+02 -.114E+03 0.172E+02 -.497E+02 0.115E+03 0.359E-01 -.200E+00 -.930E+00 0.900E-03 0.171E-02 -.682E-04
-.762E+02 0.533E+02 -.943E+02 0.772E+02 -.541E+02 0.954E+02 -.985E+00 0.779E+00 -.114E+01 0.165E-02 0.128E-02 -.145E-03
0.554E+02 -.159E+01 0.405E+02 -.570E+02 0.428E+01 -.377E+02 0.167E+01 -.269E+01 -.281E+01 -.107E-02 -.367E-03 -.749E-03
0.827E+02 0.509E+02 0.436E+02 -.838E+02 -.514E+02 -.432E+02 0.111E+01 0.566E+00 -.400E+00 -.125E-02 -.733E-05 -.660E-04
-.301E+02 -.228E+02 0.200E+02 0.303E+02 0.238E+02 -.194E+02 -.150E+00 -.951E+00 -.672E+00 -.720E-03 -.292E-03 0.343E-03
0.389E+02 -.985E+01 0.208E+02 -.414E+02 0.116E+02 -.178E+02 0.243E+01 -.176E+01 -.307E+01 0.348E-03 -.104E-02 -.543E-03
-.117E+03 -.443E+02 -.406E+01 0.119E+03 0.464E+02 0.398E+01 -.266E+01 -.211E+01 0.747E-01 -.191E-03 -.442E-03 0.735E-03
-.792E+02 0.189E+02 -.184E+02 0.803E+02 -.187E+02 0.180E+02 -.108E+01 -.264E+00 0.345E+00 -.700E-03 -.107E-02 0.110E-03
0.582E+02 0.919E+02 0.632E+00 -.588E+02 -.927E+02 -.137E+01 0.565E+00 0.752E+00 0.740E+00 -.642E-03 -.575E-03 -.303E-03
0.139E+03 0.960E+02 0.387E+02 -.142E+03 -.978E+02 -.389E+02 0.240E+01 0.177E+01 0.194E+00 -.797E-03 0.417E-03 0.911E-04
-.676E+01 0.753E+02 0.293E+01 0.922E+01 -.775E+02 -.563E+01 -.245E+01 0.225E+01 0.270E+01 -.238E-02 -.121E-02 -.529E-04
-.525E+02 0.450E+02 -.427E+02 0.536E+02 -.479E+02 0.398E+02 -.120E+01 0.289E+01 0.293E+01 -.126E-02 -.225E-02 -.713E-03
-.179E+02 0.128E+01 -.744E+02 0.149E+02 0.404E+01 0.765E+02 0.299E+01 -.533E+01 -.211E+01 -.231E-02 -.158E-03 0.486E-03
0.774E+02 0.653E+02 0.538E+02 -.792E+02 -.670E+02 -.553E+02 0.179E+01 0.162E+01 0.149E+01 -.242E-02 0.414E-03 0.814E-03
0.720E+02 0.624E+02 0.145E+02 -.741E+02 -.632E+02 -.149E+02 0.208E+01 0.806E+00 0.334E+00 -.213E-02 -.224E-03 0.106E-02
-.747E+02 0.337E+02 -.646E+02 0.779E+02 -.403E+02 0.632E+02 -.327E+01 0.659E+01 0.136E+01 -.295E-02 -.116E-02 0.186E-03
-.144E+03 -.653E+02 -.145E+03 0.146E+03 0.665E+02 0.145E+03 -.170E+01 -.117E+01 -.870E+00 -.214E-02 -.375E-03 0.585E-04
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.257E+01 -.872E-01 -.147E+01 -.121E-02 -.306E-03 0.649E-03
-.466E+02 -.547E+02 0.327E+02 0.436E+02 0.546E+02 -.366E+02 0.300E+01 0.142E+00 0.390E+01 -.220E-02 -.776E-03 -.114E-02
0.215E+00 -.716E+02 -.470E+02 0.455E+00 0.728E+02 0.490E+02 -.660E+00 -.123E+01 -.203E+01 -.171E-02 -.411E-03 0.607E-03
0.118E+03 0.437E+00 0.122E+02 -.120E+03 -.150E+01 -.114E+02 0.202E+01 0.106E+01 -.788E+00 -.679E-03 -.342E-04 0.864E-03
-.212E+02 0.827E+01 0.830E+02 0.249E+02 -.118E+02 -.794E+02 -.368E+01 0.348E+01 -.362E+01 -.507E-03 -.338E-03 0.376E-03
-.834E+02 -.708E+02 0.156E+03 0.850E+02 0.714E+02 -.158E+03 -.159E+01 -.600E+00 0.141E+01 -.714E-03 -.962E-03 0.478E-03
-.134E+03 -.562E+02 0.688E+02 0.137E+03 0.560E+02 -.689E+02 -.320E+01 0.171E+00 0.140E+00 -.131E-02 -.783E-03 -.364E-03
0.408E+02 -.238E+02 0.553E+02 -.413E+02 0.283E+02 -.578E+02 0.554E+00 -.441E+01 0.251E+01 -.205E-03 -.578E-03 0.170E-02
0.926E+01 -.264E+02 -.194E+02 -.996E+01 0.280E+02 0.194E+02 0.691E+00 -.152E+01 0.679E-01 0.267E-03 -.972E-03 0.141E-02
-.759E+02 0.740E+01 0.111E+03 0.760E+02 -.652E+01 -.112E+03 -.793E-01 -.869E+00 0.139E+01 -.157E-03 -.221E-03 0.233E-03
-.153E+02 -.258E+02 0.962E+02 0.130E+02 0.298E+02 -.978E+02 0.229E+01 -.401E+01 0.156E+01 -.430E-03 -.834E-03 0.379E-03
-.131E+03 0.539E+02 0.167E+03 0.132E+03 -.545E+02 -.169E+03 -.870E+00 0.593E+00 0.297E+01 0.385E-03 -.157E-03 -.416E-03
-.105E+03 0.534E+02 0.798E+02 0.105E+03 -.541E+02 -.805E+02 -.515E+00 0.737E+00 0.698E+00 0.764E-03 -.422E-03 -.579E-03
-.452E+02 -.302E+01 -.804E+02 0.454E+02 0.271E+01 0.812E+02 -.214E+00 0.301E+00 -.838E+00 0.106E-02 -.904E-03 0.467E-03
0.233E+02 -.375E+02 -.136E+03 -.249E+02 0.383E+02 0.138E+03 0.160E+01 -.872E+00 -.268E+01 0.737E-03 -.637E-03 0.844E-03
-.179E+02 0.210E+02 -.453E+02 0.202E+02 -.246E+02 0.464E+02 -.227E+01 0.360E+01 -.111E+01 0.193E-02 -.161E-02 0.923E-03
-.279E+02 0.707E+02 0.371E+02 0.304E+02 -.738E+02 -.348E+02 -.254E+01 0.304E+01 -.235E+01 0.215E-02 -.170E-02 -.463E-03
0.406E+02 -.331E+02 0.623E+02 -.438E+02 0.381E+02 -.646E+02 0.316E+01 -.490E+01 0.233E+01 0.290E-02 -.154E-02 0.598E-03
0.656E+02 0.832E+02 0.157E+03 -.662E+02 -.848E+02 -.158E+03 0.610E+00 0.163E+01 0.112E+01 0.110E-02 -.464E-02 -.361E-02
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.163E+03 0.991E+00 0.833E+00 0.174E+01 0.120E-02 -.567E-02 -.357E-02
0.185E+02 0.141E+02 0.298E+02 -.142E+02 -.196E+02 -.285E+02 -.430E+01 0.551E+01 -.134E+01 0.409E-02 -.294E-02 0.169E-02
-.902E+01 -.110E+03 -.660E+02 0.933E+01 0.112E+03 0.672E+02 -.317E+00 -.191E+01 -.126E+01 0.492E-02 0.350E-03 0.521E-02
-.450E+02 -.957E+02 -.713E+02 0.459E+02 0.964E+02 0.727E+02 -.913E+00 -.681E+00 -.136E+01 0.368E-02 0.128E-02 0.350E-02
0.634E+02 -.417E+01 0.321E+02 -.675E+02 0.607E+01 -.386E+02 0.407E+01 -.190E+01 0.648E+01 -.161E-02 0.196E-02 -.238E-02
0.112E+03 -.487E+02 -.872E+02 -.114E+03 0.497E+02 0.891E+02 0.188E+01 -.999E+00 -.190E+01 -.714E-02 0.520E-02 0.931E-03
0.108E+03 -.741E+02 -.425E+02 -.109E+03 0.748E+02 0.422E+02 0.964E+00 -.682E+00 0.346E+00 -.587E-02 0.343E-02 0.117E-02
0.453E+02 -.429E+02 0.294E+02 -.466E+02 0.438E+02 -.312E+02 0.130E+01 -.846E+00 0.182E+01 -.295E-02 0.123E-02 -.249E-02
-.269E+02 0.453E+02 0.580E+02 0.266E+02 -.451E+02 -.591E+02 0.321E+00 -.211E+00 0.109E+01 0.279E-02 -.176E-02 -.559E-02
-.609E+02 0.713E+02 0.533E+02 0.619E+02 -.717E+02 -.545E+02 -.106E+01 0.464E+00 0.124E+01 0.386E-02 -.186E-02 -.688E-02
0.108E+03 0.556E+01 0.643E+02 -.113E+03 -.538E+01 -.658E+02 0.497E+01 -.180E+00 0.151E+01 -.950E-03 -.254E-03 0.153E-02
-.130E+03 0.353E+02 -.845E+01 0.138E+03 -.365E+02 0.745E+01 -.826E+01 0.116E+01 0.101E+01 -.213E-02 0.112E-02 0.698E-03
-.411E+02 0.389E+02 0.496E+02 0.429E+02 -.405E+02 -.526E+02 -.177E+01 0.163E+01 0.302E+01 0.310E-03 0.406E-03 0.622E-03
0.828E+02 -.724E+02 -.121E+03 -.838E+02 0.749E+02 0.125E+03 0.108E+01 -.248E+01 -.472E+01 0.483E-02 0.251E-02 -.994E-03
-.968E+02 -.142E+02 0.730E+02 0.100E+03 0.132E+02 -.754E+02 -.358E+01 0.106E+01 0.235E+01 -.692E-03 -.130E-02 -.335E-02
0.697E+02 0.261E+01 -.751E+02 -.680E+02 -.413E+01 0.771E+02 -.168E+01 0.152E+01 -.203E+01 -.138E-02 -.703E-03 0.368E-02
0.308E+02 0.622E+02 0.117E+03 -.325E+02 -.640E+02 -.120E+03 0.172E+01 0.173E+01 0.351E+01 0.367E-03 -.791E-03 -.104E-02
-.434E+00 0.221E+02 -.135E+03 0.872E+00 -.227E+02 0.141E+03 -.446E+00 0.525E+00 -.543E+01 -.169E-02 -.824E-03 0.610E-04
0.115E+02 0.897E+02 0.832E+02 -.146E+02 -.966E+02 -.855E+02 0.307E+01 0.693E+01 0.237E+01 -.114E-02 -.385E-03 0.172E-02
0.658E+02 -.275E+02 0.685E+02 -.669E+02 0.281E+02 -.702E+02 0.109E+01 -.583E+00 0.176E+01 0.380E-02 -.372E-02 0.503E-03
0.133E+03 0.899E+01 0.203E+02 -.158E+03 -.241E+02 0.970E+01 0.246E+02 0.151E+02 -.300E+02 -.341E-02 -.963E-03 -.902E-03
0.623E+02 0.173E+03 -.167E+03 -.818E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.122E+02 -.184E-02 -.719E-03 -.146E-03
0.721E+02 -.186E+03 0.237E+03 -.825E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.817E-03 0.123E-02 0.359E-02
-.261E+02 0.284E+03 -.140E+03 0.351E+02 -.327E+03 0.175E+03 -.892E+01 0.432E+02 -.347E+02 -.388E-02 0.456E-03 0.158E-02
-.170E+03 -.276E+03 0.229E+02 0.184E+03 0.329E+03 -.305E+02 -.140E+02 -.533E+02 0.755E+01 -.346E-02 -.113E-03 -.185E-03
-.642E+02 -.230E+02 0.104E+03 0.844E+02 0.353E+02 -.142E+03 -.202E+02 -.123E+02 0.374E+02 -.224E-02 -.170E-02 0.319E-02
-.102E+03 0.248E+03 -.120E+03 0.129E+03 -.295E+03 0.137E+03 -.273E+02 0.474E+02 -.163E+02 0.155E-02 -.115E-02 0.207E-02
0.157E+03 -.630E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.165E+02 0.363E+02 0.583E-03 0.844E-03 0.228E-03
-.116E+03 0.814E+02 -.250E+03 0.158E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.399E-02 0.751E-03 -.216E-02
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.908E+02 0.328E+02 -.441E+02 0.926E+01 0.380E-02 0.115E-03 -.121E-02
-.156E+03 -.261E+02 -.142E+03 0.187E+03 0.183E+02 0.169E+03 -.312E+02 0.770E+01 -.278E+02 0.237E-02 -.119E-03 -.245E-02
-.237E+02 0.216E+03 0.987E+01 -.291E+01 -.262E+03 -.196E+02 0.266E+02 0.461E+02 0.976E+01 0.433E-02 0.263E-02 -.205E-02
-.246E+03 -.247E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.315E-02 -.187E-02 0.257E-03
0.345E+03 0.131E+03 0.815E+01 -.396E+03 -.151E+03 0.145E+01 0.502E+02 0.198E+02 -.959E+01 0.163E-02 -.668E-04 0.335E-02
-.251E+03 -.101E+03 -.262E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.404E+01 -.408E+02 -.376E-02 -.149E-02 -.703E-03
-.213E+03 -.563E+02 -.194E+03 0.234E+03 0.824E+02 0.219E+03 -.211E+02 -.261E+02 -.249E+02 -.441E-02 -.424E-03 0.291E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.202E-02 0.241E-02 0.484E-03
-.112E+03 -.667E+02 0.195E+03 0.156E+03 0.920E+02 -.215E+03 -.441E+02 -.253E+02 0.199E+02 0.202E-02 -.591E-03 -.306E-03
0.218E+03 0.159E+03 0.152E+02 -.269E+03 -.178E+03 -.587E+01 0.506E+02 0.187E+02 -.934E+01 -.216E-02 -.218E-04 0.775E-03
-.283E+03 -.184E+03 -.186E+03 0.322E+03 0.222E+03 0.202E+03 -.385E+02 -.382E+02 -.156E+02 0.220E-03 -.271E-03 -.337E-03
0.113E+03 -.982E+02 -.962E+02 -.121E+03 0.126E+03 0.129E+03 0.825E+01 -.278E+02 -.331E+02 0.569E-03 0.212E-02 0.551E-02
0.217E+03 0.524E+02 -.136E+03 -.243E+03 -.628E+02 0.181E+03 0.253E+02 0.104E+02 -.455E+02 0.734E-03 -.319E-03 0.135E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.340E+02 0.258E+02 0.372E+02 -.851E-03 -.163E-02 -.545E-03
0.879E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.270E+02 -.412E+02 0.178E-02 -.257E-03 0.171E-02
-.105E+02 0.827E+02 0.275E+03 0.174E+02 -.822E+02 -.331E+03 -.691E+01 -.507E+00 0.559E+02 0.383E-02 -.883E-03 -.316E-02
-.105E+02 -.422E+02 0.222E+01 0.107E+02 0.478E+02 -.450E+01 -.212E+00 -.555E+01 0.227E+01 -.757E-03 0.161E-03 0.275E-03
-.426E+01 0.564E+02 -.475E+02 0.374E+01 -.617E+02 0.499E+02 0.519E+00 0.535E+01 -.245E+01 -.574E-03 0.357E-03 -.286E-03
-.425E+02 -.139E+02 0.546E+02 0.459E+02 0.154E+02 -.592E+02 -.339E+01 -.144E+01 0.457E+01 -.420E-03 -.476E-03 -.485E-04
-.243E+02 -.424E+02 0.186E+02 0.281E+02 0.468E+02 -.182E+02 -.385E+01 -.439E+01 -.439E+00 -.770E-03 -.824E-03 0.179E-03
0.607E+02 0.204E+02 -.200E+02 -.643E+02 -.215E+02 0.244E+02 0.360E+01 0.111E+01 -.437E+01 -.360E-03 -.261E-03 -.208E-03
0.564E+02 0.469E+02 -.275E+01 -.604E+02 -.511E+02 0.221E+01 0.393E+01 0.427E+01 0.544E+00 -.240E-03 -.712E-04 -.279E-03
-.347E+02 0.258E+02 0.195E+02 0.384E+02 -.301E+02 -.213E+02 -.362E+01 0.431E+01 0.182E+01 -.246E-04 -.215E-03 0.306E-03
-.640E+02 -.488E+01 -.144E+01 0.699E+02 0.507E+01 0.202E+01 -.584E+01 -.194E+00 -.584E+00 0.220E-03 0.287E-04 0.371E-03
0.288E+02 -.350E+02 -.116E+02 -.322E+02 0.392E+02 0.139E+02 0.335E+01 -.420E+01 -.229E+01 -.407E-03 0.544E-04 -.448E-04
0.440E+02 0.111E+01 0.174E+02 -.498E+02 -.194E+01 -.174E+02 0.579E+01 0.827E+00 0.273E-01 -.537E-03 0.105E-04 0.248E-04
0.398E+02 -.228E+02 0.238E+01 -.440E+02 0.261E+02 -.494E+01 0.415E+01 -.335E+01 0.255E+01 0.186E-03 0.237E-04 0.122E-04
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.426E+01 0.330E+01 -.253E+01 0.593E-03 0.161E-03 -.240E-03
-.223E+01 0.380E+02 -.615E+02 0.234E+01 -.425E+02 0.655E+02 -.111E+00 0.451E+01 -.395E+01 0.258E-03 0.236E-03 -.661E-03
-.430E+02 0.233E+02 -.558E+02 0.470E+02 -.236E+02 0.600E+02 -.406E+01 0.246E+00 -.417E+01 -.243E-04 0.732E-03 -.902E-03
0.322E+02 -.249E+02 0.331E+02 -.324E+02 0.295E+02 -.368E+02 0.261E+00 -.470E+01 0.370E+01 0.649E-03 -.173E-03 0.727E-03
0.403E+02 -.270E+02 0.350E+02 -.446E+02 0.276E+02 -.390E+02 0.435E+01 -.574E+00 0.396E+01 0.584E-03 -.392E-03 0.591E-03
-.561E+02 0.215E+01 0.158E+02 0.605E+02 -.353E+01 -.195E+02 -.434E+01 0.138E+01 0.370E+01 -.142E-02 -.168E-03 0.184E-03
-.710E+02 -.913E+01 -.117E+02 0.766E+02 0.933E+01 0.133E+02 -.561E+01 -.209E+00 -.167E+01 -.121E-02 -.335E-03 -.126E-03
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.303E+02 0.268E+02 0.432E+01 -.158E+01 -.356E+01 0.120E-02 -.443E-04 -.463E-03
0.751E+02 -.190E+01 0.979E+01 -.807E+02 0.153E+01 -.115E+02 0.559E+01 0.374E+00 0.167E+01 0.133E-02 -.347E-03 -.885E-03
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.304E+02 -.470E+01 -.361E+01 0.263E+00 -.228E-03 0.136E-03 0.488E-05
0.484E+02 0.328E+02 -.623E+01 -.531E+02 -.364E+02 0.647E+01 0.468E+01 0.362E+01 -.245E+00 0.295E-03 0.691E-04 0.439E-03
0.654E+02 0.181E+02 0.124E+02 -.695E+02 -.203E+02 -.161E+02 0.417E+01 0.219E+01 0.375E+01 0.970E-03 -.698E-04 0.133E-04
0.652E+02 0.122E+02 -.873E+01 -.708E+02 -.125E+02 0.103E+02 0.556E+01 0.222E+00 -.155E+01 0.134E-02 0.176E-03 -.515E-03
-.621E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.533E+02 -.402E+01 -.168E+01 -.383E+01 -.274E-03 -.216E-03 -.181E-03
-.711E+02 -.814E+01 -.314E+02 0.768E+02 0.788E+01 0.301E+02 -.576E+01 0.258E+00 0.132E+01 -.861E-03 -.280E-03 -.118E-03
0.120E+02 -.688E+01 0.422E+02 -.113E+02 0.716E+01 -.480E+02 -.714E+00 -.277E+00 0.589E+01 0.876E-03 0.215E-03 -.804E-04
0.484E+02 -.341E+02 0.471E+02 -.523E+02 0.370E+02 -.504E+02 0.386E+01 -.284E+01 0.329E+01 0.582E-03 0.325E-03 0.173E-03
-.191E+01 0.146E+02 -.593E+02 0.147E+01 -.144E+02 0.650E+02 0.440E+00 -.228E+00 -.569E+01 0.265E-03 0.202E-03 0.271E-03
-.376E+02 0.287E+02 -.380E+02 0.415E+02 -.314E+02 0.412E+02 -.400E+01 0.267E+01 -.317E+01 0.378E-03 0.107E-03 0.192E-03
-.403E+02 -.250E+02 -.962E+01 0.450E+02 0.286E+02 0.971E+01 -.473E+01 -.359E+01 -.103E+00 0.114E-03 -.213E-03 0.217E-03
0.557E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.336E+01 0.106E+00 -.320E-04 0.162E-03 0.202E-04
0.414E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.412E+02 0.322E+01 0.444E+01 0.245E+01 -.247E-03 0.666E-04 0.279E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.284E-01 0.822E+00 -.207E-03 -.410E-05 0.552E-03
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.371E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 -.390E-03 -.152E-03 -.218E-03
-.680E+02 -.666E+01 -.525E+02 0.737E+02 0.598E+01 0.540E+02 -.576E+01 0.691E+00 -.153E+01 -.287E-04 0.494E-04 0.264E-03
0.589E+01 -.262E+02 -.578E+02 -.758E+01 0.278E+02 0.630E+02 0.168E+01 -.165E+01 -.519E+01 -.720E-03 -.644E-04 0.189E-03
0.732E+02 0.113E+02 -.358E+00 -.789E+02 -.121E+02 0.151E+01 0.572E+01 0.807E+00 -.116E+01 -.141E-03 0.726E-04 0.272E-03
-.337E+02 -.271E+02 0.654E+02 0.352E+02 0.296E+02 -.705E+02 -.151E+01 -.249E+01 0.516E+01 -.682E-04 -.139E-03 0.174E-03
-.409E+02 -.188E+02 0.140E+02 0.466E+02 0.199E+02 -.150E+02 -.576E+01 -.112E+01 0.993E+00 -.473E-03 -.522E-04 0.294E-04
-.404E+02 0.217E+02 0.635E+02 0.427E+02 -.230E+02 -.688E+02 -.230E+01 0.135E+01 0.525E+01 0.147E-03 0.584E-05 -.309E-03
0.241E+02 -.178E+02 -.569E+02 -.265E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.148E-03 -.149E-03 0.396E-03
0.229E+02 0.499E+02 0.552E+02 -.229E+02 -.549E+02 -.582E+02 0.685E-01 0.503E+01 0.301E+01 0.244E-03 -.897E-03 -.796E-03
0.382E+02 0.217E+02 0.614E+02 -.417E+02 -.224E+02 -.660E+02 0.355E+01 0.629E+00 0.462E+01 -.131E-03 -.143E-02 -.110E-02
-.194E+00 -.461E+02 -.373E+02 0.978E-01 0.512E+02 0.402E+02 0.959E-01 -.506E+01 -.296E+01 0.795E-03 0.513E-03 0.109E-02
-.277E+02 -.339E+02 -.468E+02 0.310E+02 0.344E+02 0.515E+02 -.335E+01 -.493E+00 -.477E+01 0.589E-03 0.151E-03 0.355E-03
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.139E+01 -.534E+01 -.136E-02 0.900E-03 0.855E-03
0.438E+02 -.296E+02 -.179E+02 -.486E+02 0.327E+02 0.184E+02 0.482E+01 -.311E+01 -.433E+00 -.843E-03 0.367E-03 0.110E-03
-.141E+02 0.262E+02 0.247E+02 0.163E+02 -.278E+02 -.297E+02 -.220E+01 0.153E+01 0.507E+01 0.780E-03 -.276E-03 -.104E-02
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.482E+00 0.152E-02 -.591E-03 -.132E-02
0.557E+02 0.257E+01 0.320E+02 -.613E+02 -.443E+01 -.363E+02 0.555E+01 0.186E+01 0.433E+01 -.458E-03 -.128E-03 0.837E-05
0.934E+01 -.177E+02 0.172E+02 -.123E+02 0.195E+02 -.221E+02 0.293E+01 -.180E+01 0.486E+01 -.863E-03 0.417E-03 -.119E-02
-----------------------------------------------------------------------------------------------
0.865E+01 0.504E+01 0.606E+02 -.897E-12 0.483E-12 -.597E-12 -.866E+01 -.507E+01 -.606E+02 -.950E-02 -.275E-01 -.604E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61056 6.01482 11.89149 -0.000303 -0.012134 0.006976
0.30188 6.71681 12.49406 0.007477 0.011379 0.003176
0.38689 7.99168 11.91606 -0.010378 -0.001685 -0.006652
12.77907 8.10395 10.88353 -0.001740 -0.000668 -0.006307
1.30743 8.93819 12.35156 0.000733 -0.015234 0.006163
2.11996 8.52489 13.40044 -0.002650 -0.014328 0.002244
2.04638 7.20867 0.49265 -0.001103 0.005267 -0.000335
1.14183 6.25299 0.04538 -0.002151 0.007533 -0.006194
2.89339 7.18299 1.71232 0.003090 0.000505 0.007956
3.01315 9.32380 0.77012 -0.005990 0.003247 -0.002806
3.65367 9.08348 3.13913 0.003022 -0.010872 -0.022840
4.59230 10.10391 3.27489 0.003162 0.005306 0.007816
4.68164 10.82151 4.46906 0.003250 0.007642 0.007889
3.82468 10.49735 5.51901 0.003496 0.005670 0.007396
2.89176 9.45995 5.39138 -0.005766 0.003194 0.011532
2.80639 8.75292 4.20580 -0.003508 0.001394 0.008840
4.47093 12.30169 7.04083 0.001929 0.001751 0.004676
5.85922 12.40362 7.07813 -0.003929 -0.003240 -0.001661
6.43905 0.05746 7.62951 0.003437 0.001851 -0.001655
5.62748 1.06220 8.15799 0.008729 0.006738 0.007680
4.23533 0.96739 8.07840 -0.007111 0.007676 0.005015
3.66271 13.32031 7.53323 0.000201 -0.000971 0.000472
7.17969 2.08463 9.85898 -0.006083 0.001081 0.001561
7.30144 3.45594 10.42604 -0.005476 0.000063 -0.001910
6.34288 4.27006 9.81424 0.006932 -0.008289 0.004790
5.65534 3.47177 8.77721 0.005725 -0.005044 -0.004629
6.13901 5.60100 10.16522 0.012111 -0.000642 0.009665
7.01304 6.08420 11.13094 0.009868 0.006941 0.005035
7.99190 5.27793 11.71771 -0.004036 0.006248 -0.003890
8.16074 3.93292 11.40957 -0.008060 0.004622 -0.000661
8.84549 6.13202 12.57067 0.002344 -0.002077 0.003556
7.20621 7.47740 11.61577 -0.010455 -0.000403 -0.009897
9.26505 8.59029 12.56775 0.000190 -0.002624 -0.003639
10.26237 8.49696 0.07676 0.006113 0.016475 -0.004564
11.25229 9.47002 0.11367 0.003893 0.011397 -0.000395
11.22660 10.56039 12.67750 -0.005465 -0.007300 -0.004827
10.19675 10.66426 11.74179 0.019208 -0.001468 0.013414
9.21826 9.67735 11.67996 0.010099 -0.004946 0.006149
12.58150 11.96845 0.46243 0.007443 0.009007 0.006752
0.45030 12.10193 0.83848 0.005138 -0.007446 -0.002159
0.76942 12.50347 2.14159 -0.004543 -0.000308 -0.000765
13.20969 12.80625 3.03286 -0.000138 0.005893 0.001754
11.87601 12.78114 2.60214 -0.004882 -0.000134 -0.006991
11.55673 12.34868 1.33118 -0.004414 -0.006627 -0.003934
12.55422 12.33659 5.32836 -0.002124 -0.002283 0.003862
12.60749 13.05638 6.60585 0.004902 -0.003151 0.007920
0.19287 0.50320 6.50575 0.002901 -0.007188 0.000405
0.67756 0.54826 5.08109 0.001812 -0.002795 -0.004080
0.61603 1.19178 7.64033 0.003476 -0.001774 0.004430
13.32012 0.98813 8.79199 -0.001549 -0.000013 -0.000681
12.15437 0.22768 8.76710 -0.013887 0.000822 -0.001312
11.78548 12.91707 7.71237 0.000734 -0.004598 -0.007943
11.45693 0.33656 10.05984 -0.006083 -0.000018 0.010369
0.05174 1.51113 10.20901 0.002791 -0.011020 -0.007097
11.92048 1.49813 12.22127 0.000412 0.000549 0.003761
10.57002 1.51340 12.61848 0.000093 -0.000766 -0.002340
10.20355 1.93115 0.41511 -0.004836 0.003615 0.001727
11.17359 2.39964 1.30263 0.002082 0.000086 -0.007584
12.51974 2.36073 0.93036 -0.003649 0.001549 0.004794
12.89374 1.91893 13.14713 0.004477 -0.002334 0.001887
9.77901 3.39849 3.06514 -0.009666 0.005194 0.003362
8.82536 4.04131 2.26826 -0.002730 -0.002612 -0.000864
7.76290 4.72540 2.86625 0.003044 -0.004775 -0.001869
7.64061 4.76882 4.25326 0.001453 -0.000809 0.000621
8.58906 4.10821 5.04761 -0.003807 0.002637 -0.001054
9.64692 3.42351 4.46235 0.007389 -0.005844 -0.010265
5.40535 5.39526 5.41962 -0.008997 -0.000426 -0.001788
5.13093 6.53567 6.36855 -0.002284 0.002771 0.001339
6.24179 7.38758 6.36167 0.008927 0.004558 -0.002590
7.18611 6.89821 5.33497 -0.001171 0.006022 0.001091
6.39002 8.46755 7.22895 0.004510 0.002141 -0.004255
5.32049 8.67742 8.08701 -0.001074 -0.013883 -0.011396
4.16524 7.89410 8.04533 -0.005605 -0.008931 -0.000058
4.03789 6.79127 7.19745 -0.005145 0.000305 -0.000591
3.16459 8.51743 8.95736 0.000793 -0.005804 -0.002580
5.12358 9.77720 9.06090 -0.009949 -0.004857 -0.001932
3.06122 10.80525 10.03250 -0.006641 -0.004965 0.001344
1.69742 10.96182 9.76168 0.007576 -0.010872 0.000118
1.02988 12.12948 10.12106 -0.005288 -0.004192 -0.001812
1.73490 13.20585 10.66718 -0.003344 -0.006399 -0.005367
3.06539 13.00663 11.05025 0.012293 -0.000150 0.005413
3.72139 11.81010 10.75994 -0.005748 0.012576 0.008933
1.50015 3.66325 10.05928 -0.001880 -0.007276 -0.012004
0.10095 3.08519 10.21763 0.007594 -0.000652 -0.000824
12.57228 3.60957 9.23300 -0.009303 0.005172 -0.008635
12.96726 4.31659 8.14871 -0.001853 -0.000759 0.010081
0.90442 4.54163 7.86736 0.008774 0.003105 -0.003816
1.86368 4.20159 8.75817 0.003048 0.006135 -0.008211
11.08343 5.88216 7.94391 -0.001738 -0.004579 0.011069
10.87517 7.00873 7.03056 -0.005288 -0.003482 0.023220
11.51554 6.72347 5.81612 0.002545 0.005090 -0.007535
12.29960 5.47569 5.99816 -0.006434 0.010606 -0.003065
11.38955 7.55254 4.70432 0.003821 -0.008071 -0.007339
10.63496 8.70020 4.92563 0.000579 0.003562 -0.013885
10.11572 9.03129 6.17909 -0.002149 -0.006778 0.004976
10.19443 8.19171 7.27746 -0.005006 0.007491 0.006742
9.33749 10.27905 6.05900 0.003104 -0.002015 -0.013212
10.10050 9.68537 3.95020 -0.010291 0.008997 -0.001396
8.61539 11.71198 4.17875 0.002741 0.011261 0.001146
7.81825 11.60081 3.03573 -0.003272 -0.002775 -0.004944
7.02421 12.67270 2.62778 -0.003985 -0.008008 -0.004227
7.03090 0.38871 3.34086 0.002336 0.000923 -0.000242
7.87254 0.51315 4.45138 -0.000049 0.000611 0.005963
8.66528 12.92217 4.88234 0.000243 0.008955 0.003386
5.58063 1.74261 1.94574 0.000240 0.003383 -0.005372
4.39242 2.47099 2.05142 0.011144 0.000783 -0.002731
3.74761 2.87725 0.88610 -0.000882 0.001228 0.011666
4.26742 2.58379 13.10111 -0.010197 0.001849 0.005573
5.45153 1.85215 13.02011 0.002273 -0.004974 -0.013113
6.12856 1.42182 0.70152 -0.003440 0.004835 0.008262
12.06867 6.90646 10.97570 0.009170 0.002479 0.002471
3.39203 8.50223 1.86709 -0.001028 0.001069 0.010344
6.18672 2.17135 8.84816 0.001168 0.004465 0.006362
8.40737 7.46892 12.36921 0.008868 0.011316 -0.003646
13.38871 13.02749 4.43079 -0.002745 -0.000189 0.010242
12.28309 1.07489 10.90728 -0.008160 0.003849 0.003053
6.71809 5.64681 4.91391 0.005497 -0.007518 -0.006542
3.76614 9.68368 9.49540 -0.010197 0.005832 0.003573
12.04539 5.04290 7.34408 -0.006243 -0.001344 0.015634
9.31089 10.59451 4.69650 0.008417 -0.020512 0.012219
3.78814 11.12939 6.73733 0.003921 -0.004404 -0.006339
12.19050 4.89037 12.13298 0.001986 -0.004682 0.005344
12.53534 9.00959 10.09877 -0.006385 0.006749 -0.009630
3.09199 6.25606 2.48245 0.000434 -0.011939 0.012075
3.32107 10.49641 0.62574 0.001649 -0.002185 0.001807
12.25691 11.50448 12.67747 0.001036 0.002546 0.005510
7.75683 1.06846 10.20515 -0.002613 0.003222 0.005394
4.79907 3.84655 7.98753 0.007087 0.006861 -0.001635
9.76484 5.77126 13.28797 0.003627 -0.002981 0.000621
6.49319 8.44714 11.40519 0.003638 0.004193 -0.006003
10.92468 2.78251 2.61332 0.011019 -0.006587 -0.004409
11.94338 11.30244 5.09280 0.004894 0.006915 -0.006264
1.51120 1.27805 4.57702 0.004548 0.004074 -0.000594
10.34283 13.35211 10.33847 -0.000444 -0.005549 0.005322
2.26535 3.74116 11.02681 0.000662 -0.002572 0.000928
1.23498 1.02288 10.84637 -0.004135 0.018343 0.005447
4.70372 4.44937 5.12750 0.005265 0.003395 -0.000385
8.18261 7.45724 4.89796 0.004516 -0.007190 -0.005185
2.02643 8.11640 9.17190 -0.004679 -0.001017 0.002118
5.93562 10.61817 9.39965 -0.005656 -0.006187 -0.005074
6.20433 1.46120 3.14830 0.004390 0.002947 0.000256
10.53781 5.67862 9.02723 0.001262 -0.000750 -0.003859
13.04657 4.91284 5.21720 -0.004539 -0.003649 0.002913
8.78072 10.89412 6.96531 0.005868 -0.005601 -0.003629
10.24001 9.70604 2.74221 -0.002806 0.002480 -0.006940
1.34799 9.94588 11.94434 -0.005687 -0.000686 -0.008663
1.04775 5.26686 0.49997 0.002183 -0.007950 0.014029
5.22851 10.36438 2.43185 0.008071 0.009996 0.004775
5.39669 11.63722 4.56164 -0.008891 -0.004882 -0.000348
2.21534 9.24761 6.22036 0.004210 0.008247 -0.012929
2.06522 7.96140 4.09503 -0.002233 0.013868 0.001536
6.50419 11.60059 6.72938 0.005156 -0.008846 -0.001542
7.52208 0.11269 7.72610 0.004686 -0.002790 -0.007798
3.61085 1.74599 8.51031 -0.002547 -0.002423 -0.003911
2.58555 13.17601 7.52442 -0.004535 0.003287 0.000699
5.37761 6.21943 9.69346 -0.003934 0.008733 -0.008048
8.93696 3.32399 11.87241 0.006389 -0.002197 0.006748
10.28062 7.68459 0.79501 0.002024 0.005956 0.009082
12.02367 9.42411 0.88119 -0.005142 0.003767 -0.006409
10.15634 11.51429 11.06317 0.006080 -0.007515 0.000094
8.42162 9.76416 10.94217 0.000910 0.003237 -0.008005
1.24814 11.84222 0.14303 0.004614 -0.003811 -0.003167
1.81163 12.53996 2.45990 0.005303 -0.005773 -0.001561
11.07888 13.07866 3.28283 -0.002291 -0.002171 -0.000977
10.51730 12.28038 1.01335 0.002239 -0.000044 0.002694
1.48176 1.85153 7.60852 0.004677 -0.004758 -0.002938
10.92284 12.24910 7.74692 -0.003475 0.006048 -0.005551
9.80362 1.13754 11.94310 -0.001158 0.000526 -0.003761
9.15514 1.89465 0.71003 -0.000664 -0.002891 -0.007438
13.27821 2.68059 1.64693 -0.002775 -0.003734 -0.002940
0.48160 1.87688 12.89430 -0.001007 0.000427 0.006168
8.94764 4.07455 1.18912 0.002383 0.001558 -0.002689
7.04289 5.26171 2.24650 -0.003688 -0.005548 -0.009533
8.50452 4.15544 6.13590 -0.000411 0.000854 -0.004999
10.39956 2.91876 5.07039 -0.004444 0.007961 -0.001502
7.26478 9.11773 7.23908 -0.003854 -0.007846 -0.005414
3.14079 6.17643 7.17912 -0.002776 -0.001397 -0.001606
1.12244 10.16207 9.30184 -0.006031 0.008578 0.000786
13.43110 12.15399 9.96282 -0.008560 0.003229 -0.002376
3.59699 0.33525 11.53368 -0.004382 0.003512 0.002221
4.76164 11.68691 11.04871 -0.003930 0.008864 0.005668
13.24490 3.38344 11.22921 -0.002952 0.001480 -0.004233
11.51641 3.44175 9.44175 0.007033 0.005662 -0.004448
1.17421 5.01926 6.92534 0.001467 -0.002263 -0.013192
2.91552 4.42024 8.57738 -0.009599 -0.007777 -0.006698
11.81897 7.30312 3.73308 -0.008964 0.008660 0.007453
9.74476 8.43541 8.24057 0.006882 -0.009171 -0.001011
7.79394 10.66317 2.48109 -0.000441 -0.004747 0.005525
6.36563 12.55788 1.76835 0.001389 0.001512 -0.003337
7.86069 1.44878 5.00632 0.000921 0.007829 -0.001162
9.29837 13.01604 5.76206 0.003973 -0.003873 0.010324
4.00699 2.72352 3.04004 0.004366 0.003984 0.009947
2.83001 3.46230 0.96396 -0.005749 0.000031 0.000503
5.86644 1.57122 12.05193 -0.001851 -0.005062 0.001498
7.06602 0.87331 0.62236 0.000547 -0.003608 0.003833
11.28810 6.65078 10.36203 0.008272 -0.001135 0.003547
3.74449 2.90335 12.20211 0.000731 -0.002208 0.000309
-----------------------------------------------------------------------------------
total drift: -0.014772 -0.051706 0.034859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4955346236 eV
energy without entropy= -1428.5444429127 energy(sigma->0) = -1428.51183739
d Force = 0.3464008E-03[ 0.230E-03, 0.463E-03] d Energy = 0.3434298E-03 0.297E-05
d Force =-0.1659486E+00[-0.166E+00,-0.166E+00] d Ewald =-0.1659484E+00-0.182E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000343 1 .order -0.000346 -0.000463 -0.000230
(g-gl).g = 0.201E-02 g.g = 0.193E-02 gl.gl = 0.173E-02
g(Force) = 0.193E-02 g(Stress)= 0.000E+00 ortho = 0.150E-03
gamma = 1.16338
trial = 0.22045
opt step = 0.43788 (harmonic = 0.43788) maximal distance =0.00266272
next E = -1428.495651 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1032445E-04 (-0.9435296E-02)
number of electron 692.0000050 magnetization
augmentation part 29.5105446 magnetization
free energy = -0.142849554587E+04 energy without entropy= -0.142854437265E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1643348E-03 (-0.2044859E-03)
number of electron 692.0000050 magnetization
augmentation part 29.5104608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9308
0.9308
free energy = -0.142849571021E+04 energy without entropy= -0.142854464845E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1113423E-04 (-0.4926862E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5103606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
0.9340 1.9585
free energy = -0.142849569908E+04 energy without entropy= -0.142854456514E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2965317E-06 (-0.2829754E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5103606 magnetization
free energy = -0.142849569937E+04 energy without entropy= -0.142854461451E+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 -57.1263 2 -55.2148 3 -55.2323 4 -57.1457 5 -55.0748
6 -55.2801 7 -55.2974 8 -55.1818 9 -57.2194 10 -57.2411
11 -55.3345 12 -54.4189 13 -54.3019 14 -55.8514 15 -54.3551
16 -54.4715 17 -55.6631 18 -54.2411 19 -54.3392 20 -55.3830
21 -54.3927 22 -54.2297 23 -57.4050 24 -55.5157 25 -55.5131
26 -57.4499 27 -55.4151 28 -55.5224 29 -55.4871 30 -55.3331
31 -57.3840 32 -57.4321 33 -55.3028 34 -54.1085 35 -54.0608
36 -55.4191 37 -53.8708 38 -54.1307 39 -55.5620 40 -54.1275
41 -54.2956 42 -55.2448 43 -54.2560 44 -54.1150 45 -57.2932
46 -55.3193 47 -55.4028 48 -57.2907 49 -55.2706 50 -55.4752
51 -55.2397 52 -55.1854 53 -56.9293 54 -57.4892 55 -55.3652
56 -54.1948 57 -54.2839 58 -55.6931 59 -54.1689 60 -54.2641
61 -55.9737 62 -54.3780 63 -54.5513 64 -55.3952 65 -54.6585
66 -54.5014 67 -57.2079 68 -55.3796 69 -55.3777 70 -57.2676
71 -55.2184 72 -55.3217 73 -55.3675 74 -55.2996 75 -57.3068
76 -57.1592 77 -55.2916 78 -54.1576 79 -54.2105 80 -55.7383
81 -54.1239 82 -54.1716 83 -56.4380 84 -55.0138 85 -55.0110
86 -56.0251 87 -55.1695 88 -54.6061 89 -57.8533 90 -55.5835
91 -55.5912 92 -57.7039 93 -55.3992 94 -55.4256 95 -55.4073
96 -55.3873 97 -57.3329 98 -57.2759 99 -55.4341 100 -54.5300
101 -54.4164 102 -55.8492 103 -54.2999 104 -54.5065 105 -55.4510
106 -53.7784 107 -53.8384 108 -53.6341 109 -53.9666 110 -54.0362
111 -70.2505 112 -70.5964 113 -70.8895 114 -70.8533 115 -70.6744
116 -70.5525 117 -70.5841 118 -70.6787 119 -71.1702 120 -70.7815
121 -77.2419 122 -75.8186 123 -75.7911 124 -75.9199 125 -75.9796
126 -76.8472 127 -76.0772 128 -76.1731 129 -76.1260 130 -76.1358
131 -77.2914 132 -76.0754 133 -75.9263 134 -75.5138 135 -75.7461
136 -77.1791 137 -75.8390 138 -76.0016 139 -75.9927 140 -75.8680
141 -77.1208 142 -76.6816 143 -76.4267 144 -76.0476 145 -75.9692
146 -37.9380 147 -38.0947 148 -37.6080 149 -37.6106 150 -37.7330
151 -37.7493 152 -37.4598 153 -37.4898 154 -37.7327 155 -37.6311
156 -38.3935 157 -38.1977 158 -37.2726 159 -37.3936 160 -36.9440
161 -37.2682 162 -37.3157 163 -37.4086 164 -37.5635 165 -37.4212
166 -38.2689 167 -38.0981 168 -37.2281 169 -37.7064 170 -37.3948
171 -37.4233 172 -37.6131 173 -37.7115 174 -38.0201 175 -37.8500
176 -38.1550 177 -38.2492 178 -37.2541 179 -37.6636 180 -37.3577
181 -37.1846 182 -37.8559 183 -38.0912 184 -38.1729 185 -37.7254
186 -38.3124 187 -38.3487 188 -37.6899 189 -37.7311 190 -37.5846
191 -37.8006 192 -36.8736 193 -37.0336 194 -37.3247 195 -37.5667
196 -39.8282 197 -36.7956
E-fermi : -0.3761 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9738 2.00000
2 -22.6535 2.00000
3 -22.6320 2.00000
4 -22.6066 2.00000
5 -22.5994 2.00000
6 -22.5567 2.00000
7 -22.5479 2.00000
8 -22.5155 2.00000
9 -22.4451 2.00000
10 -22.4229 2.00000
11 -22.3799 2.00000
12 -22.3743 2.00000
13 -22.3306 2.00000
14 -22.2607 2.00000
15 -22.2015 2.00000
16 -22.0820 2.00000
17 -22.0669 2.00000
18 -21.9572 2.00000
19 -21.9138 2.00000
20 -21.8708 2.00000
21 -21.8593 2.00000
22 -21.8447 2.00000
23 -21.7793 2.00000
24 -21.7167 2.00000
25 -21.4828 2.00000
26 -20.2609 2.00000
27 -19.9299 2.00000
28 -19.8670 2.00000
29 -19.8569 2.00000
30 -19.7510 2.00000
31 -19.7125 2.00000
32 -19.7072 2.00000
33 -19.6796 2.00000
34 -19.6357 2.00000
35 -19.3575 2.00000
36 -18.1477 2.00000
37 -18.0809 2.00000
38 -17.9509 2.00000
39 -17.9150 2.00000
40 -17.7274 2.00000
41 -17.2664 2.00000
42 -17.1133 2.00000
43 -17.0948 2.00000
44 -16.9580 2.00000
45 -16.8823 2.00000
46 -16.8241 2.00000
47 -16.7461 2.00000
48 -16.6680 2.00000
49 -16.5695 2.00000
50 -16.3864 2.00000
51 -16.0038 2.00000
52 -15.9323 2.00000
53 -15.8404 2.00000
54 -15.7321 2.00000
55 -15.5974 2.00000
56 -15.3423 2.00000
57 -15.2562 2.00000
58 -15.2323 2.00000
59 -15.0518 2.00000
60 -14.9848 2.00000
61 -14.9678 2.00000
62 -14.7632 2.00000
63 -14.7318 2.00000
64 -14.7028 2.00000
65 -14.4019 2.00000
66 -14.3193 2.00000
67 -14.2713 2.00000
68 -14.1988 2.00000
69 -14.1763 2.00000
70 -14.1538 2.00000
71 -14.0635 2.00000
72 -14.0075 2.00000
73 -13.9648 2.00000
74 -13.9505 2.00000
75 -13.9052 2.00000
76 -13.8463 2.00000
77 -13.6918 2.00000
78 -13.6277 2.00000
79 -13.4703 2.00000
80 -13.3643 2.00000
81 -13.0209 2.00000
82 -12.8983 2.00000
83 -12.8666 2.00000
84 -12.7644 2.00000
85 -12.6390 2.00000
86 -12.5425 2.00000
87 -12.5309 2.00000
88 -12.4847 2.00000
89 -12.4247 2.00000
90 -12.2646 2.00000
91 -12.1507 2.00000
92 -11.9816 2.00000
93 -11.9465 2.00000
94 -11.7171 2.00000
95 -11.6871 2.00000
96 -11.5993 2.00000
97 -11.4422 2.00000
98 -11.4284 2.00000
99 -11.3018 2.00000
100 -11.1875 2.00000
101 -11.1474 2.00000
102 -11.0507 2.00000
103 -11.0220 2.00000
104 -10.9745 2.00000
105 -10.9525 2.00000
106 -10.8783 2.00000
107 -10.8146 2.00000
108 -10.6686 2.00000
109 -10.6278 2.00000
110 -10.5481 2.00000
111 -10.5265 2.00000
112 -10.5060 2.00000
113 -10.3980 2.00000
114 -10.3552 2.00000
115 -10.3136 2.00000
116 -10.2501 2.00000
117 -10.2457 2.00000
118 -10.1807 2.00000
119 -10.1625 2.00000
120 -10.0803 2.00000
121 -10.0347 2.00000
122 -9.9838 2.00000
123 -9.8979 2.00000
124 -9.7786 2.00000
125 -9.6883 2.00000
126 -9.5502 2.00000
127 -9.4499 2.00000
128 -9.3950 2.00000
129 -9.3059 2.00000
130 -9.1956 2.00000
131 -9.1525 2.00000
132 -9.0958 2.00000
133 -9.0733 2.00000
134 -9.0205 2.00000
135 -8.9279 2.00000
136 -8.8397 2.00000
137 -8.7950 2.00000
138 -8.7795 2.00000
139 -8.7640 2.00000
140 -8.6863 2.00000
141 -8.6737 2.00000
142 -8.4427 2.00000
143 -8.3790 2.00000
144 -8.3266 2.00000
145 -8.2620 2.00000
146 -8.1224 2.00000
147 -8.0849 2.00000
148 -8.0565 2.00000
149 -7.9938 2.00000
150 -7.8832 2.00000
151 -7.8415 2.00000
152 -7.8230 2.00000
153 -7.7739 2.00000
154 -7.7628 2.00000
155 -7.6896 2.00000
156 -7.6472 2.00000
157 -7.6034 2.00000
158 -7.5531 2.00000
159 -7.5101 2.00000
160 -7.4037 2.00000
161 -7.3686 2.00000
162 -7.3209 2.00000
163 -7.2793 2.00000
164 -7.1927 2.00000
165 -7.1727 2.00000
166 -7.1361 2.00000
167 -7.1180 2.00000
168 -7.0988 2.00000
169 -7.0946 2.00000
170 -7.0795 2.00000
171 -7.0301 2.00000
172 -7.0087 2.00000
173 -6.9962 2.00000
174 -6.9793 2.00000
175 -6.9408 2.00000
176 -6.9126 2.00000
177 -6.8883 2.00000
178 -6.8658 2.00000
179 -6.8309 2.00000
180 -6.8004 2.00000
181 -6.7898 2.00000
182 -6.7716 2.00000
183 -6.7237 2.00000
184 -6.7180 2.00000
185 -6.6658 2.00000
186 -6.6641 2.00000
187 -6.6370 2.00000
188 -6.6161 2.00000
189 -6.5664 2.00000
190 -6.5506 2.00000
191 -6.5006 2.00000
192 -6.4555 2.00000
193 -6.4364 2.00000
194 -6.4162 2.00000
195 -6.3743 2.00000
196 -6.3567 2.00000
197 -6.3534 2.00000
198 -6.3324 2.00000
199 -6.3128 2.00000
200 -6.2697 2.00000
201 -6.2475 2.00000
202 -6.2036 2.00000
203 -6.1724 2.00000
204 -6.1577 2.00000
205 -6.1243 2.00000
206 -6.1006 2.00000
207 -6.0843 2.00000
208 -6.0738 2.00000
209 -6.0290 2.00000
210 -6.0028 2.00000
211 -5.9824 2.00000
212 -5.9728 2.00000
213 -5.9269 2.00000
214 -5.9186 2.00000
215 -5.8939 2.00000
216 -5.8834 2.00000
217 -5.8682 2.00000
218 -5.8455 2.00000
219 -5.8269 2.00000
220 -5.8030 2.00000
221 -5.7757 2.00000
222 -5.7473 2.00000
223 -5.7299 2.00000
224 -5.6894 2.00000
225 -5.6673 2.00000
226 -5.6579 2.00000
227 -5.6140 2.00000
228 -5.5932 2.00000
229 -5.5532 2.00000
230 -5.5283 2.00000
231 -5.5079 2.00000
232 -5.4946 2.00000
233 -5.4926 2.00000
234 -5.4389 2.00000
235 -5.4274 2.00000
236 -5.3769 2.00000
237 -5.3545 2.00000
238 -5.3344 2.00000
239 -5.3024 2.00000
240 -5.2838 2.00000
241 -5.2601 2.00000
242 -5.2324 2.00000
243 -5.2177 2.00000
244 -5.1821 2.00000
245 -5.1638 2.00000
246 -5.1531 2.00000
247 -5.0955 2.00000
248 -5.0796 2.00000
249 -5.0689 2.00000
250 -5.0549 2.00000
251 -5.0343 2.00000
252 -4.9866 2.00000
253 -4.9566 2.00000
254 -4.9408 2.00000
255 -4.9133 2.00000
256 -4.8942 2.00000
257 -4.8294 2.00000
258 -4.8178 2.00000
259 -4.7925 2.00000
260 -4.7588 2.00000
261 -4.7443 2.00000
262 -4.7120 2.00000
263 -4.6697 2.00000
264 -4.6170 2.00000
265 -4.6058 2.00000
266 -4.5390 2.00000
267 -4.4665 2.00000
268 -4.3726 2.00000
269 -4.3216 2.00000
270 -4.2922 2.00000
271 -4.2702 2.00000
272 -4.1233 2.00000
273 -4.1189 2.00000
274 -4.0870 2.00000
275 -4.0586 2.00000
276 -3.9696 2.00000
277 -3.9661 2.00000
278 -3.8462 2.00000
279 -3.7897 2.00000
280 -3.6836 2.00000
281 -3.5812 2.00000
282 -3.5397 2.00000
283 -3.4282 2.00000
284 -3.4205 2.00000
285 -3.3962 2.00000
286 -3.3848 2.00000
287 -3.2495 2.00000
288 -3.1139 2.00000
289 -3.0371 2.00000
290 -2.9639 2.00000
291 -2.9123 2.00000
292 -2.8839 2.00000
293 -2.8502 2.00000
294 -2.8459 2.00000
295 -2.8261 2.00000
296 -2.7901 2.00000
297 -2.7601 2.00000
298 -2.7288 2.00000
299 -2.7182 2.00000
300 -2.6579 2.00000
301 -2.6124 2.00000
302 -2.6033 2.00000
303 -2.5777 2.00000
304 -2.5381 2.00000
305 -2.4916 2.00000
306 -2.4705 2.00000
307 -2.4509 2.00000
308 -2.3692 2.00000
309 -2.3547 2.00000
310 -2.3483 2.00000
311 -2.3316 2.00000
312 -2.2973 2.00000
313 -2.2787 2.00000
314 -2.2669 2.00000
315 -2.2119 2.00000
316 -2.1962 2.00000
317 -2.1633 2.00000
318 -2.0541 2.00000
319 -1.9674 2.00000
320 -1.9165 2.00000
321 -1.8732 2.00000
322 -1.8403 2.00000
323 -1.8272 2.00000
324 -1.7943 2.00000
325 -1.7835 2.00000
326 -1.7691 2.00000
327 -1.7523 2.00000
328 -1.7202 2.00000
329 -1.6642 2.00000
330 -1.6230 2.00000
331 -1.6164 2.00000
332 -1.5387 2.00000
333 -1.5285 2.00000
334 -1.4830 2.00000
335 -1.4764 2.00000
336 -1.4451 2.00000
337 -1.4300 2.00000
338 -1.3914 2.00000
339 -1.3699 2.00000
340 -1.2986 2.00000
341 -1.1864 2.00000
342 -0.8739 2.00243
343 -0.7004 2.04415
344 -0.6288 2.07048
345 -0.5344 1.97545
346 -0.5127 1.90748
347 0.5103 -0.00000
348 0.6122 -0.00000
349 0.8104 -0.00000
350 0.8695 -0.00000
351 1.0468 -0.00000
352 1.1710 -0.00000
353 1.6260 -0.00000
354 1.6484 -0.00000
355 1.7968 -0.00000
356 1.8192 -0.00000
357 1.8692 -0.00000
358 1.9365 -0.00000
359 1.9526 -0.00000
360 2.1383 -0.00000
361 2.2021 -0.00000
362 2.7047 -0.00000
363 2.9408 -0.00000
364 3.0392 -0.00000
365 3.0497 -0.00000
366 3.1037 -0.00000
367 3.1932 -0.00000
368 3.2153 -0.00000
369 3.2490 -0.00000
370 3.3301 -0.00000
371 3.3447 -0.00000
372 3.3828 -0.00000
373 3.4092 -0.00000
374 3.5023 -0.00000
375 3.5737 -0.00000
376 3.5762 -0.00000
377 3.6157 -0.00000
378 3.6371 -0.00000
379 3.7158 -0.00000
380 3.8018 -0.00000
381 3.8397 -0.00000
382 4.0152 -0.00000
383 4.0973 -0.00000
384 4.2008 -0.00000
385 4.4261 -0.00000
386 4.5932 -0.00000
387 4.6268 -0.00000
388 4.6575 -0.00000
389 4.6820 -0.00000
390 4.6982 -0.00000
391 4.7514 -0.00000
392 4.7827 -0.00000
393 4.8271 -0.00000
394 4.8500 -0.00000
395 4.8963 -0.00000
396 4.9650 0.00000
397 4.9841 0.00000
398 5.0136 0.00000
399 5.0340 0.00000
400 5.0576 0.00000
401 5.0741 0.00000
402 5.1228 0.00000
403 5.1320 0.00000
404 5.1633 0.00000
405 5.2466 0.00000
406 5.2758 0.00000
407 5.4047 0.00000
408 5.4502 0.00000
409 5.4991 0.00000
410 5.5620 0.00000
411 5.6360 0.00000
412 5.7005 0.00000
413 5.7403 0.00000
414 5.8327 0.00000
415 5.9073 0.00000
416 5.9769 0.00000
417 6.0208 0.00000
418 6.1131 0.00000
419 6.1822 0.00000
420 6.2072 0.00000
421 6.2513 0.00000
422 6.3093 0.00000
423 6.3582 0.00000
424 6.3936 0.00000
425 6.4027 0.00000
426 6.4611 0.00000
427 6.5477 0.00000
428 6.5961 0.00000
429 6.6273 0.00000
430 6.7068 0.00000
431 6.7306 0.00000
432 6.7482 0.00000
433 6.7614 0.00000
434 6.8125 0.00000
435 6.8215 0.00000
436 6.8816 0.00000
437 6.9150 0.00000
438 6.9460 0.00000
439 6.9676 0.00000
440 7.0270 0.00000
441 7.0340 0.00000
442 7.0627 0.00000
443 7.1075 0.00000
444 7.1660 0.00000
445 7.1752 0.00000
446 7.2079 0.00000
447 7.2269 0.00000
448 7.2579 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.454 -0.031 -0.313 -0.106 -0.004 -0.070
-4.358 2.233 0.287 0.052 0.239 0.067 0.003 0.045
-0.454 0.287 1.889 -0.197 0.246 0.204 -0.039 0.035
-0.031 0.052 -0.197 1.398 0.209 -0.039 0.119 0.027
-0.313 0.239 0.246 0.209 1.525 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.070 0.045 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 900.29908 900.29908 900.29908
Ewald -3806.19733 68.23101 -2983.31800 -198.21723 2298.12793 1135.40474
Hartree 6005.61870 9643.95468 6509.44670 -319.77645 1170.64300 217.72789
E(xc) -2772.64932 -2774.54090 -2772.24236 0.98726 5.91106 4.91601
Local -10834.55892-18439.66621-12218.05537 544.67410 -3395.21013 -1272.88571
n-local -1260.01633 -1258.84410 -1258.09873 -8.12032 -0.01160 -5.21390
augment 137.05509 139.36904 140.80387 -0.36646 2.27733 0.23477
Kinetic 11611.08076 11705.54696 11662.43205 -17.58837 -83.62945 -75.82546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3682603 -15.6504247 -18.7327735 1.5925333 -1.8918457 4.3583390
in kB -12.6949100 -10.2580577 -12.2783807 1.0438246 -1.2400087 2.8566697
external PRESSURE = -11.7437828 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.493E+02 -.136E+02 -.767E+02 0.529E+02 0.147E+02 0.789E+02 -.353E+01 -.115E+01 -.227E+01 -.165E-02 -.290E-02 0.174E-02
-.559E+02 0.707E+02 -.959E+02 0.565E+02 -.713E+02 0.964E+02 -.516E+00 0.663E+00 -.583E+00 -.160E-02 0.165E-03 0.105E-02
-.518E+02 -.249E+02 -.192E+02 0.524E+02 0.260E+02 0.190E+02 -.610E+00 -.106E+01 0.200E+00 -.173E-02 0.837E-03 0.114E-02
-.291E+02 -.292E+01 -.407E+01 0.327E+02 0.377E+01 0.671E+01 -.355E+01 -.847E+00 -.265E+01 -.219E-03 0.201E-03 0.288E-02
-.543E+02 -.756E+02 -.456E+01 0.544E+02 0.790E+02 0.288E+01 -.155E+00 -.340E+01 0.168E+01 -.290E-02 0.776E-03 0.529E-03
-.598E+02 -.739E+01 0.252E+01 0.593E+02 0.786E+01 -.366E+01 0.530E+00 -.483E+00 0.115E+01 -.292E-02 0.768E-03 0.281E-04
-.400E+02 0.109E+03 -.429E+02 0.396E+02 -.110E+03 0.427E+02 0.453E+00 0.109E+01 0.281E+00 -.339E-02 -.126E-03 0.224E-04
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.125E+03 0.250E+00 0.293E+01 -.119E+01 -.255E-02 0.794E-03 -.778E-04
-.960E+01 0.698E+02 0.276E+02 0.710E+01 -.706E+02 -.310E+02 0.251E+01 0.815E+00 0.348E+01 -.225E-02 -.708E-03 0.156E-02
-.448E+02 0.233E+02 0.226E+02 0.419E+02 -.253E+02 -.255E+02 0.288E+01 0.195E+01 0.287E+01 -.196E-02 0.125E-02 0.229E-03
-.328E+02 0.229E+02 0.866E+01 0.341E+02 -.204E+02 -.313E+01 -.131E+01 -.254E+01 -.556E+01 -.137E-02 0.687E-03 0.103E-03
-.977E+02 -.431E+02 0.117E+03 0.993E+02 0.438E+02 -.118E+03 -.153E+01 -.677E+00 0.129E+01 -.185E-02 -.928E-03 -.585E-04
-.615E+02 -.898E+02 0.924E+02 0.635E+02 0.913E+02 -.930E+02 -.196E+01 -.145E+01 0.614E+00 -.223E-02 -.200E-02 -.117E-02
0.355E+02 -.396E+01 0.101E+03 -.356E+02 0.709E+00 -.108E+03 0.118E+00 0.326E+01 0.674E+01 -.186E-02 -.129E-02 -.253E-02
0.147E+03 0.600E+02 -.541E+01 -.148E+03 -.606E+02 0.647E+01 0.135E+01 0.604E+00 -.105E+01 -.188E-02 -.298E-03 -.123E-02
0.129E+03 0.992E+02 0.450E+01 -.131E+03 -.100E+03 -.447E+01 0.148E+01 0.910E+00 -.157E-01 -.138E-02 0.565E-03 -.851E-03
-.138E+02 -.723E+02 0.717E+02 0.174E+02 0.788E+02 -.700E+02 -.363E+01 -.655E+01 -.172E+01 -.951E-03 0.884E-03 0.214E-03
-.104E+03 0.966E+01 0.631E+02 0.106E+03 -.113E+02 -.634E+02 -.197E+01 0.163E+01 0.275E+00 0.134E-03 0.136E-03 0.101E-02
-.141E+03 -.166E+02 0.230E+02 0.143E+03 0.162E+02 -.234E+02 -.224E+01 0.414E+00 0.325E+00 0.683E-03 0.561E-03 0.155E-02
-.263E+02 -.194E+01 0.361E+02 0.238E+02 -.341E+01 -.393E+02 0.253E+01 0.536E+01 0.316E+01 0.296E-03 0.674E-03 0.119E-02
0.624E+02 -.835E+02 0.123E+02 -.639E+02 0.843E+02 -.116E+02 0.144E+01 -.826E+00 -.721E+00 -.100E-02 0.624E-03 0.412E-03
0.916E+02 -.600E+02 0.643E+02 -.936E+02 0.601E+02 -.643E+02 0.200E+01 -.469E-01 0.571E-01 -.195E-02 0.683E-03 0.237E-03
-.344E+02 -.165E+02 -.258E+02 0.353E+02 0.201E+02 0.281E+02 -.941E+00 -.354E+01 -.232E+01 0.141E-02 -.890E-03 0.851E-03
-.428E+02 0.287E+02 -.465E+02 0.437E+02 -.287E+02 0.474E+02 -.965E+00 -.389E-01 -.920E+00 0.176E-02 0.946E-03 -.453E-04
0.344E+02 -.471E+02 -.107E+02 -.349E+02 0.481E+02 0.111E+02 0.469E+00 -.111E+01 -.335E+00 0.147E-02 0.764E-03 -.511E-03
-.296E+02 -.313E+02 -.225E+02 0.312E+02 0.343E+02 0.254E+02 -.156E+01 -.298E+01 -.296E+01 0.153E-02 0.258E-03 0.760E-03
0.106E+03 -.649E+02 -.260E+01 -.108E+03 0.667E+02 0.132E+01 0.232E+01 -.180E+01 0.129E+01 0.143E-02 0.363E-03 -.925E-03
0.984E+02 -.197E+02 -.290E+02 -.993E+02 0.197E+02 0.282E+02 0.902E+00 0.125E-01 0.768E+00 0.225E-02 0.544E-03 -.146E-02
0.293E+02 0.522E+02 -.661E+02 -.289E+02 -.534E+02 0.660E+02 -.390E+00 0.126E+01 0.117E+00 0.286E-02 0.175E-03 -.121E-02
-.469E+02 0.828E+02 -.778E+02 0.493E+02 -.849E+02 0.795E+02 -.248E+01 0.216E+01 -.169E+01 0.245E-02 0.598E-03 -.725E-03
0.831E+02 0.256E+02 -.413E+02 -.852E+02 -.286E+02 0.388E+02 0.204E+01 0.299E+01 0.248E+01 0.363E-02 0.122E-02 -.566E-03
0.650E+02 0.178E+02 -.502E+02 -.662E+02 -.216E+02 0.485E+02 0.126E+01 0.372E+01 0.173E+01 0.291E-02 0.137E-02 -.771E-03
0.791E+02 -.560E+02 -.594E+02 -.749E+02 0.615E+02 0.603E+02 -.417E+01 -.550E+01 -.896E+00 0.283E-02 0.627E-03 -.842E-03
0.275E+02 0.596E+02 -.143E+03 -.271E+02 -.609E+02 0.145E+03 -.385E+00 0.134E+01 -.252E+01 0.691E-03 0.180E-02 -.344E-02
-.392E+02 0.549E+02 -.126E+03 0.403E+02 -.554E+02 0.127E+03 -.107E+01 0.480E+00 -.148E+01 0.692E-03 0.303E-02 -.360E-02
0.711E+02 0.124E+02 -.374E+01 -.765E+02 -.171E+02 0.347E+01 0.540E+01 0.469E+01 0.266E+00 0.184E-02 0.654E-03 0.646E-03
0.116E+03 -.861E+02 0.767E+02 -.117E+03 0.887E+02 -.789E+02 0.620E+00 -.260E+01 0.217E+01 0.396E-02 -.969E-03 0.318E-02
0.134E+03 -.801E+02 0.654E+02 -.135E+03 0.810E+02 -.675E+02 0.105E+01 -.958E+00 0.207E+01 0.358E-02 -.204E-02 0.244E-02
-.418E+02 -.747E+01 -.549E+02 0.434E+02 0.970E+01 0.613E+02 -.168E+01 -.222E+01 -.640E+01 -.315E-03 -.142E-02 -.137E-02
-.162E+03 0.357E+01 0.296E+01 0.164E+03 -.421E+01 -.412E+01 -.202E+01 0.633E+00 0.115E+01 -.548E-02 -.158E-02 -.326E-03
-.189E+03 -.175E+02 -.238E+02 0.191E+03 0.171E+02 0.239E+02 -.219E+01 0.385E+00 -.123E+00 -.530E-02 -.130E-02 0.276E-04
-.767E+02 -.292E+02 0.202E+02 0.760E+02 0.281E+02 -.267E+02 0.689E+00 0.102E+01 0.651E+01 -.783E-04 -.102E-02 -.147E-02
0.801E+02 -.503E+02 -.391E+02 -.815E+02 0.508E+02 0.397E+02 0.141E+01 -.500E+00 -.656E+00 0.514E-02 -.752E-03 -.210E-02
0.129E+03 -.921E+01 -.143E+02 -.132E+03 0.946E+01 0.140E+02 0.213E+01 -.254E+00 0.306E+00 0.470E-02 -.135E-02 -.378E-02
-.291E+02 -.892E+01 -.347E+02 0.289E+02 0.109E+02 0.386E+02 0.262E+00 -.201E+01 -.386E+01 0.242E-02 0.145E-02 -.215E-02
0.492E+02 0.286E+02 0.870E+01 -.501E+02 -.289E+02 -.771E+01 0.846E+00 0.284E+00 -.977E+00 0.108E-02 0.134E-03 -.127E-02
-.509E+02 -.620E+02 0.586E+02 0.515E+02 0.630E+02 -.582E+02 -.614E+00 -.995E+00 -.471E+00 -.112E-03 -.501E-03 -.903E-03
-.393E+02 -.487E+02 0.127E+02 0.385E+02 0.494E+02 -.862E+01 0.773E+00 -.715E+00 -.409E+01 -.146E-02 -.146E-02 -.125E-02
-.102E+03 -.788E+02 0.988E+02 0.104E+03 0.806E+02 -.989E+02 -.244E+01 -.184E+01 0.131E+00 -.409E-03 -.102E-03 -.337E-03
-.199E+02 -.180E+02 0.914E+02 0.207E+02 0.179E+02 -.920E+02 -.793E+00 0.642E-01 0.609E+00 -.790E-03 -.685E-04 0.102E-02
0.113E+03 0.447E+02 0.794E+02 -.114E+03 -.454E+02 -.797E+02 0.882E+00 0.697E+00 0.318E+00 -.299E-03 0.109E-04 0.162E-02
0.139E+03 0.828E+02 0.267E+02 -.141E+03 -.850E+02 -.264E+02 0.258E+01 0.225E+01 -.267E+00 0.527E-03 0.376E-03 0.100E-02
0.737E+02 0.297E+02 0.620E+02 -.725E+02 -.308E+02 -.656E+02 -.122E+01 0.116E+01 0.360E+01 -.652E-03 -.298E-03 0.311E-02
-.185E+02 -.443E+02 0.118E+02 0.175E+02 0.477E+02 -.163E+02 0.986E+00 -.343E+01 0.449E+01 -.275E-02 0.105E-03 0.128E-02
0.376E+02 -.154E+02 -.692E+02 -.393E+02 0.172E+02 0.749E+02 0.172E+01 -.175E+01 -.571E+01 -.743E-03 -.134E-02 0.490E-03
0.160E+03 0.221E+02 0.439E+01 -.163E+03 -.229E+02 -.592E+01 0.244E+01 0.745E+00 0.153E+01 0.382E-02 -.473E-03 -.482E-03
0.156E+03 0.156E+02 -.282E+02 -.158E+03 -.162E+02 0.279E+02 0.153E+01 0.616E+00 0.249E+00 0.401E-02 -.706E-05 -.194E-02
-.153E+02 -.381E+02 -.258E+02 0.170E+02 0.363E+02 0.185E+02 -.175E+01 0.182E+01 0.728E+01 0.114E-02 -.733E-03 -.338E-02
-.151E+03 -.861E+02 -.125E+03 0.153E+03 0.868E+02 0.126E+03 -.172E+01 -.705E+00 -.870E+00 -.161E-02 -.129E-02 -.139E-02
-.144E+03 -.388E+02 -.994E+02 0.147E+03 0.386E+02 0.997E+02 -.227E+01 0.271E+00 -.343E+00 -.315E-02 -.203E-02 -.140E-02
0.251E+01 -.263E+02 -.153E+02 -.853E+01 0.297E+02 0.178E+02 0.601E+01 -.347E+01 -.245E+01 0.830E-03 0.183E-02 -.895E-03
0.374E+02 -.377E+02 0.104E+03 -.378E+02 0.383E+02 -.107E+03 0.476E+00 -.541E+00 0.261E+01 0.235E-02 0.162E-02 -.143E-03
0.970E+02 -.629E+02 0.128E+03 -.979E+02 0.639E+02 -.129E+03 0.894E+00 -.925E+00 0.110E+01 0.222E-02 0.159E-02 0.875E-03
0.305E+02 0.403E+02 0.478E+02 -.269E+02 -.441E+02 -.508E+02 -.363E+01 0.388E+01 0.306E+01 0.723E-03 0.163E-02 -.971E-04
-.173E+02 0.499E+02 -.114E+03 0.172E+02 -.497E+02 0.115E+03 0.379E-01 -.201E+00 -.931E+00 0.789E-03 0.176E-02 -.148E-03
-.762E+02 0.533E+02 -.943E+02 0.772E+02 -.541E+02 0.954E+02 -.988E+00 0.781E+00 -.114E+01 0.152E-02 0.133E-02 -.916E-04
0.553E+02 -.172E+01 0.405E+02 -.570E+02 0.442E+01 -.377E+02 0.167E+01 -.269E+01 -.281E+01 -.115E-02 -.629E-03 -.105E-02
0.827E+02 0.508E+02 0.436E+02 -.838E+02 -.514E+02 -.432E+02 0.111E+01 0.566E+00 -.398E+00 -.135E-02 -.429E-04 -.200E-03
-.301E+02 -.228E+02 0.201E+02 0.303E+02 0.238E+02 -.194E+02 -.152E+00 -.954E+00 -.672E+00 -.717E-03 -.319E-03 0.219E-03
0.389E+02 -.994E+01 0.208E+02 -.413E+02 0.117E+02 -.177E+02 0.243E+01 -.176E+01 -.307E+01 0.262E-03 -.124E-02 -.691E-03
-.117E+03 -.443E+02 -.404E+01 0.119E+03 0.464E+02 0.396E+01 -.266E+01 -.211E+01 0.737E-01 -.165E-03 -.514E-03 0.635E-03
-.792E+02 0.189E+02 -.184E+02 0.803E+02 -.187E+02 0.180E+02 -.108E+01 -.265E+00 0.344E+00 -.677E-03 -.119E-02 0.372E-04
0.582E+02 0.919E+02 0.619E+00 -.588E+02 -.927E+02 -.136E+01 0.564E+00 0.756E+00 0.744E+00 -.645E-03 -.724E-03 -.468E-03
0.139E+03 0.961E+02 0.387E+02 -.142E+03 -.978E+02 -.389E+02 0.240E+01 0.177E+01 0.190E+00 -.854E-03 0.383E-03 -.312E-04
-.671E+01 0.753E+02 0.295E+01 0.915E+01 -.776E+02 -.565E+01 -.245E+01 0.226E+01 0.270E+01 -.256E-02 -.141E-02 -.141E-03
-.525E+02 0.450E+02 -.428E+02 0.537E+02 -.479E+02 0.398E+02 -.120E+01 0.289E+01 0.293E+01 -.128E-02 -.258E-02 -.814E-03
-.179E+02 0.133E+01 -.744E+02 0.149E+02 0.400E+01 0.765E+02 0.300E+01 -.533E+01 -.211E+01 -.242E-02 -.174E-03 0.555E-03
0.774E+02 0.654E+02 0.539E+02 -.792E+02 -.670E+02 -.554E+02 0.179E+01 0.161E+01 0.149E+01 -.259E-02 0.407E-03 0.747E-03
0.720E+02 0.624E+02 0.145E+02 -.741E+02 -.632E+02 -.149E+02 0.208E+01 0.803E+00 0.335E+00 -.227E-02 -.212E-03 0.992E-03
-.747E+02 0.338E+02 -.646E+02 0.779E+02 -.404E+02 0.633E+02 -.327E+01 0.659E+01 0.136E+01 -.303E-02 -.115E-02 0.171E-03
-.144E+03 -.652E+02 -.145E+03 0.146E+03 0.664E+02 0.145E+03 -.170E+01 -.117E+01 -.868E+00 -.212E-02 -.328E-03 0.147E-03
-.154E+03 -.236E+02 -.147E+03 0.157E+03 0.237E+02 0.149E+03 -.257E+01 -.863E-01 -.147E+01 -.120E-02 -.247E-03 0.792E-03
-.466E+02 -.547E+02 0.327E+02 0.436E+02 0.546E+02 -.366E+02 0.300E+01 0.140E+00 0.390E+01 -.237E-02 -.724E-03 -.127E-02
0.186E+00 -.716E+02 -.471E+02 0.487E+00 0.728E+02 0.491E+02 -.662E+00 -.123E+01 -.203E+01 -.182E-02 -.300E-03 0.594E-03
0.118E+03 0.416E+00 0.121E+02 -.120E+03 -.148E+01 -.113E+02 0.201E+01 0.106E+01 -.786E+00 -.767E-03 0.484E-04 0.843E-03
-.212E+02 0.825E+01 0.830E+02 0.249E+02 -.117E+02 -.793E+02 -.368E+01 0.348E+01 -.362E+01 -.611E-03 -.364E-03 0.348E-03
-.834E+02 -.708E+02 0.156E+03 0.850E+02 0.714E+02 -.158E+03 -.159E+01 -.598E+00 0.141E+01 -.782E-03 -.107E-02 0.423E-03
-.134E+03 -.562E+02 0.688E+02 0.137E+03 0.561E+02 -.689E+02 -.320E+01 0.169E+00 0.141E+00 -.140E-02 -.870E-03 -.436E-03
0.407E+02 -.239E+02 0.554E+02 -.412E+02 0.283E+02 -.580E+02 0.551E+00 -.441E+01 0.250E+01 -.327E-03 -.747E-03 0.190E-02
0.923E+01 -.264E+02 -.194E+02 -.993E+01 0.280E+02 0.194E+02 0.689E+00 -.152E+01 0.675E-01 0.259E-03 -.107E-02 0.142E-02
-.760E+02 0.736E+01 0.111E+03 0.761E+02 -.648E+01 -.112E+03 -.780E-01 -.871E+00 0.138E+01 -.174E-03 -.319E-03 0.278E-03
-.153E+02 -.258E+02 0.962E+02 0.130E+02 0.298E+02 -.978E+02 0.229E+01 -.401E+01 0.156E+01 -.492E-03 -.879E-03 0.480E-03
-.131E+03 0.539E+02 0.167E+03 0.132E+03 -.545E+02 -.169E+03 -.871E+00 0.596E+00 0.297E+01 0.379E-03 -.174E-03 -.437E-03
-.105E+03 0.534E+02 0.799E+02 0.106E+03 -.541E+02 -.806E+02 -.514E+00 0.736E+00 0.696E+00 0.675E-03 -.336E-03 -.606E-03
-.452E+02 -.299E+01 -.804E+02 0.454E+02 0.267E+01 0.812E+02 -.215E+00 0.304E+00 -.835E+00 0.103E-02 -.858E-03 0.339E-03
0.233E+02 -.375E+02 -.136E+03 -.249E+02 0.384E+02 0.138E+03 0.160E+01 -.873E+00 -.268E+01 0.754E-03 -.711E-03 0.831E-03
-.178E+02 0.210E+02 -.453E+02 0.201E+02 -.245E+02 0.464E+02 -.227E+01 0.360E+01 -.111E+01 0.197E-02 -.166E-02 0.690E-03
-.278E+02 0.708E+02 0.371E+02 0.304E+02 -.738E+02 -.348E+02 -.253E+01 0.305E+01 -.235E+01 0.205E-02 -.168E-02 -.292E-03
0.406E+02 -.332E+02 0.622E+02 -.437E+02 0.381E+02 -.646E+02 0.316E+01 -.490E+01 0.233E+01 0.278E-02 -.157E-02 0.572E-03
0.656E+02 0.831E+02 0.157E+03 -.662E+02 -.848E+02 -.158E+03 0.610E+00 0.163E+01 0.112E+01 0.996E-03 -.463E-02 -.347E-02
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.163E+03 0.993E+00 0.833E+00 0.174E+01 0.111E-02 -.560E-02 -.344E-02
0.185E+02 0.142E+02 0.298E+02 -.142E+02 -.197E+02 -.285E+02 -.430E+01 0.551E+01 -.135E+01 0.404E-02 -.287E-02 0.168E-02
-.902E+01 -.110E+03 -.659E+02 0.933E+01 0.112E+03 0.672E+02 -.321E+00 -.190E+01 -.127E+01 0.483E-02 0.400E-03 0.506E-02
-.450E+02 -.957E+02 -.714E+02 0.459E+02 0.964E+02 0.727E+02 -.912E+00 -.680E+00 -.136E+01 0.359E-02 0.129E-02 0.338E-02
0.634E+02 -.416E+01 0.321E+02 -.675E+02 0.606E+01 -.386E+02 0.407E+01 -.189E+01 0.648E+01 -.162E-02 0.207E-02 -.234E-02
0.112E+03 -.487E+02 -.871E+02 -.114E+03 0.497E+02 0.890E+02 0.188E+01 -.100E+01 -.189E+01 -.700E-02 0.526E-02 0.932E-03
0.108E+03 -.741E+02 -.425E+02 -.109E+03 0.748E+02 0.422E+02 0.964E+00 -.680E+00 0.345E+00 -.573E-02 0.345E-02 0.126E-02
0.452E+02 -.429E+02 0.294E+02 -.465E+02 0.437E+02 -.312E+02 0.130E+01 -.849E+00 0.182E+01 -.290E-02 0.126E-02 -.225E-02
-.268E+02 0.453E+02 0.579E+02 0.265E+02 -.451E+02 -.590E+02 0.319E+00 -.209E+00 0.110E+01 0.272E-02 -.164E-02 -.536E-02
-.608E+02 0.713E+02 0.533E+02 0.619E+02 -.717E+02 -.545E+02 -.107E+01 0.465E+00 0.124E+01 0.378E-02 -.173E-02 -.664E-02
0.108E+03 0.559E+01 0.643E+02 -.113E+03 -.542E+01 -.658E+02 0.496E+01 -.178E+00 0.150E+01 -.100E-02 -.375E-03 0.157E-02
-.130E+03 0.353E+02 -.838E+01 0.138E+03 -.365E+02 0.738E+01 -.826E+01 0.116E+01 0.100E+01 -.208E-02 0.118E-02 0.957E-03
-.411E+02 0.389E+02 0.495E+02 0.429E+02 -.405E+02 -.525E+02 -.176E+01 0.163E+01 0.302E+01 0.363E-03 0.411E-03 0.592E-03
0.828E+02 -.723E+02 -.121E+03 -.839E+02 0.748E+02 0.125E+03 0.109E+01 -.247E+01 -.471E+01 0.503E-02 0.258E-02 -.984E-03
-.968E+02 -.143E+02 0.730E+02 0.100E+03 0.132E+02 -.753E+02 -.358E+01 0.106E+01 0.235E+01 -.635E-03 -.134E-02 -.342E-02
0.697E+02 0.263E+01 -.750E+02 -.680E+02 -.415E+01 0.770E+02 -.168E+01 0.152E+01 -.202E+01 -.152E-02 -.517E-03 0.374E-02
0.308E+02 0.622E+02 0.117E+03 -.325E+02 -.639E+02 -.120E+03 0.173E+01 0.173E+01 0.351E+01 0.479E-03 -.106E-02 -.138E-02
-.417E+00 0.221E+02 -.135E+03 0.857E+00 -.226E+02 0.141E+03 -.446E+00 0.521E+00 -.544E+01 -.169E-02 -.101E-02 0.372E-04
0.115E+02 0.897E+02 0.832E+02 -.146E+02 -.966E+02 -.856E+02 0.308E+01 0.693E+01 0.237E+01 -.119E-02 -.560E-03 0.178E-02
0.659E+02 -.276E+02 0.685E+02 -.670E+02 0.281E+02 -.702E+02 0.111E+01 -.584E+00 0.177E+01 0.372E-02 -.382E-02 0.480E-03
0.133E+03 0.905E+01 0.203E+02 -.158E+03 -.242E+02 0.970E+01 0.246E+02 0.151E+02 -.300E+02 -.350E-02 -.986E-03 -.143E-02
0.623E+02 0.173E+03 -.167E+03 -.817E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.122E+02 -.186E-02 -.902E-03 -.139E-04
0.721E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.920E-03 0.984E-03 0.374E-02
-.260E+02 0.284E+03 -.140E+03 0.350E+02 -.327E+03 0.175E+03 -.891E+01 0.432E+02 -.347E+02 -.378E-02 0.217E-03 0.168E-02
-.170E+03 -.276E+03 0.230E+02 0.184E+03 0.329E+03 -.305E+02 -.140E+02 -.534E+02 0.755E+01 -.335E-02 -.139E-03 0.162E-03
-.642E+02 -.230E+02 0.104E+03 0.844E+02 0.353E+02 -.142E+03 -.202E+02 -.123E+02 0.374E+02 -.221E-02 -.173E-02 0.303E-02
-.102E+03 0.248E+03 -.120E+03 0.129E+03 -.296E+03 0.137E+03 -.273E+02 0.474E+02 -.163E+02 0.174E-02 -.106E-02 0.205E-02
0.157E+03 -.631E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.165E+02 0.363E+02 0.636E-03 0.813E-03 0.116E-03
-.116E+03 0.814E+02 -.251E+03 0.159E+03 -.991E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.415E-02 0.649E-03 -.211E-02
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.908E+02 0.328E+02 -.441E+02 0.928E+01 0.389E-02 0.381E-04 -.100E-02
-.156E+03 -.261E+02 -.142E+03 0.187E+03 0.184E+02 0.169E+03 -.312E+02 0.769E+01 -.278E+02 0.228E-02 0.673E-05 -.250E-02
-.236E+02 0.216E+03 0.985E+01 -.305E+01 -.262E+03 -.196E+02 0.266E+02 0.461E+02 0.975E+01 0.442E-02 0.268E-02 -.213E-02
-.246E+03 -.247E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.304E-02 -.172E-02 0.189E-03
0.345E+03 0.131E+03 0.817E+01 -.396E+03 -.151E+03 0.141E+01 0.502E+02 0.198E+02 -.958E+01 0.147E-02 -.405E-05 0.332E-02
-.251E+03 -.101E+03 -.262E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.404E+01 -.408E+02 -.386E-02 -.135E-02 -.719E-03
-.213E+03 -.563E+02 -.194E+03 0.234E+03 0.824E+02 0.219E+03 -.210E+02 -.261E+02 -.249E+02 -.457E-02 -.148E-03 0.275E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.217E-02 0.225E-02 0.131E-03
-.112E+03 -.666E+02 0.195E+03 0.156E+03 0.920E+02 -.215E+03 -.440E+02 -.253E+02 0.198E+02 0.208E-02 -.703E-03 -.501E-03
0.218E+03 0.159E+03 0.152E+02 -.269E+03 -.178E+03 -.582E+01 0.506E+02 0.187E+02 -.935E+01 -.248E-02 -.183E-03 0.773E-03
-.283E+03 -.184E+03 -.186E+03 0.321E+03 0.222E+03 0.202E+03 -.384E+02 -.382E+02 -.156E+02 0.218E-03 -.501E-03 -.326E-03
0.113E+03 -.982E+02 -.962E+02 -.121E+03 0.126E+03 0.129E+03 0.824E+01 -.278E+02 -.330E+02 0.665E-03 0.216E-02 0.539E-02
0.218E+03 0.524E+02 -.136E+03 -.243E+03 -.627E+02 0.182E+03 0.254E+02 0.104E+02 -.456E+02 0.543E-03 -.524E-03 0.152E-02
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.340E+02 0.258E+02 0.372E+02 -.776E-03 -.169E-02 -.453E-03
0.879E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.269E+02 -.412E+02 0.196E-02 -.309E-03 0.140E-02
-.105E+02 0.827E+02 0.275E+03 0.174E+02 -.822E+02 -.331E+03 -.693E+01 -.517E+00 0.559E+02 0.373E-02 -.915E-03 -.284E-02
-.105E+02 -.422E+02 0.223E+01 0.107E+02 0.478E+02 -.451E+01 -.212E+00 -.555E+01 0.227E+01 -.774E-03 0.121E-03 0.319E-03
-.426E+01 0.564E+02 -.475E+02 0.374E+01 -.618E+02 0.499E+02 0.519E+00 0.536E+01 -.246E+01 -.575E-03 0.395E-03 -.289E-03
-.425E+02 -.139E+02 0.546E+02 0.459E+02 0.154E+02 -.592E+02 -.339E+01 -.144E+01 0.457E+01 -.438E-03 -.485E-03 -.961E-05
-.243E+02 -.424E+02 0.186E+02 0.281E+02 0.467E+02 -.182E+02 -.385E+01 -.439E+01 -.440E+00 -.785E-03 -.855E-03 0.116E-03
0.607E+02 0.204E+02 -.200E+02 -.643E+02 -.215E+02 0.244E+02 0.360E+01 0.111E+01 -.437E+01 -.368E-03 -.274E-03 -.294E-03
0.565E+02 0.468E+02 -.275E+01 -.604E+02 -.511E+02 0.221E+01 0.393E+01 0.427E+01 0.544E+00 -.225E-03 -.563E-04 -.301E-03
-.347E+02 0.258E+02 0.195E+02 0.383E+02 -.301E+02 -.213E+02 -.362E+01 0.431E+01 0.182E+01 -.843E-06 -.200E-03 0.240E-03
-.640E+02 -.487E+01 -.145E+01 0.699E+02 0.506E+01 0.203E+01 -.584E+01 -.193E+00 -.586E+00 0.230E-03 0.530E-04 0.354E-03
0.288E+02 -.350E+02 -.116E+02 -.322E+02 0.392E+02 0.139E+02 0.335E+01 -.421E+01 -.229E+01 -.415E-03 0.784E-04 -.725E-04
0.440E+02 0.112E+01 0.174E+02 -.498E+02 -.195E+01 -.175E+02 0.579E+01 0.828E+00 0.288E-01 -.585E-03 0.468E-04 -.196E-04
0.398E+02 -.228E+02 0.239E+01 -.440E+02 0.262E+02 -.496E+01 0.415E+01 -.336E+01 0.256E+01 0.220E-03 -.730E-06 0.173E-04
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.426E+01 0.330E+01 -.253E+01 0.608E-03 0.180E-03 -.243E-03
-.222E+01 0.380E+02 -.616E+02 0.233E+01 -.425E+02 0.655E+02 -.111E+00 0.452E+01 -.395E+01 0.255E-03 0.212E-03 -.667E-03
-.429E+02 0.233E+02 -.558E+02 0.470E+02 -.236E+02 0.600E+02 -.406E+01 0.245E+00 -.417E+01 -.838E-05 0.691E-03 -.886E-03
0.322E+02 -.249E+02 0.331E+02 -.324E+02 0.295E+02 -.368E+02 0.259E+00 -.470E+01 0.370E+01 0.648E-03 -.160E-03 0.706E-03
0.403E+02 -.270E+02 0.350E+02 -.446E+02 0.276E+02 -.390E+02 0.435E+01 -.574E+00 0.396E+01 0.612E-03 -.419E-03 0.611E-03
-.561E+02 0.214E+01 0.158E+02 0.604E+02 -.352E+01 -.195E+02 -.434E+01 0.138E+01 0.370E+01 -.139E-02 -.186E-03 0.230E-03
-.710E+02 -.913E+01 -.117E+02 0.766E+02 0.934E+01 0.133E+02 -.561E+01 -.209E+00 -.167E+01 -.120E-02 -.354E-03 -.101E-03
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.303E+02 0.268E+02 0.432E+01 -.158E+01 -.356E+01 0.120E-02 -.414E-04 -.449E-03
0.751E+02 -.191E+01 0.980E+01 -.807E+02 0.153E+01 -.115E+02 0.559E+01 0.374E+00 0.167E+01 0.129E-02 -.335E-03 -.869E-03
-.519E+02 -.366E+02 0.301E+02 0.566E+02 0.402E+02 -.304E+02 -.470E+01 -.361E+01 0.263E+00 -.243E-03 0.163E-03 -.268E-04
0.484E+02 0.328E+02 -.623E+01 -.531E+02 -.364E+02 0.646E+01 0.468E+01 0.362E+01 -.245E+00 0.293E-03 0.871E-04 0.442E-03
0.654E+02 0.181E+02 0.124E+02 -.695E+02 -.203E+02 -.161E+02 0.417E+01 0.219E+01 0.375E+01 0.977E-03 -.484E-04 0.272E-05
0.652E+02 0.122E+02 -.873E+01 -.708E+02 -.125E+02 0.103E+02 0.557E+01 0.222E+00 -.155E+01 0.133E-02 0.193E-03 -.518E-03
-.621E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.533E+02 -.402E+01 -.168E+01 -.384E+01 -.247E-03 -.201E-03 -.185E-03
-.711E+02 -.814E+01 -.315E+02 0.768E+02 0.788E+01 0.301E+02 -.576E+01 0.259E+00 0.132E+01 -.875E-03 -.239E-03 -.990E-04
0.121E+02 -.689E+01 0.422E+02 -.113E+02 0.716E+01 -.481E+02 -.714E+00 -.277E+00 0.589E+01 0.858E-03 0.226E-03 -.773E-04
0.484E+02 -.341E+02 0.471E+02 -.523E+02 0.370E+02 -.504E+02 0.386E+01 -.284E+01 0.329E+01 0.568E-03 0.313E-03 0.192E-03
-.192E+01 0.146E+02 -.593E+02 0.147E+01 -.144E+02 0.650E+02 0.440E+00 -.228E+00 -.569E+01 0.265E-03 0.206E-03 0.266E-03
-.376E+02 0.287E+02 -.380E+02 0.416E+02 -.313E+02 0.412E+02 -.400E+01 0.267E+01 -.317E+01 0.370E-03 0.108E-03 0.225E-03
-.403E+02 -.250E+02 -.961E+01 0.450E+02 0.286E+02 0.971E+01 -.473E+01 -.359E+01 -.103E+00 0.136E-03 -.229E-03 0.188E-03
0.557E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.336E+01 0.107E+00 -.317E-04 0.146E-03 -.156E-04
0.414E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.413E+02 0.322E+01 0.444E+01 0.245E+01 -.282E-03 0.477E-04 0.261E-03
0.479E+02 0.295E+02 0.111E+02 -.539E+02 -.296E+02 -.120E+02 0.589E+01 0.282E-01 0.823E+00 -.240E-03 -.210E-05 0.540E-03
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.371E+02 0.507E+02 -.283E+01 -.425E+01 -.279E+01 -.369E-03 -.116E-03 -.177E-03
-.680E+02 -.666E+01 -.525E+02 0.737E+02 0.598E+01 0.540E+02 -.576E+01 0.691E+00 -.153E+01 -.436E-05 0.645E-04 0.323E-03
0.588E+01 -.262E+02 -.578E+02 -.757E+01 0.278E+02 0.630E+02 0.168E+01 -.165E+01 -.519E+01 -.760E-03 -.272E-04 0.202E-03
0.732E+02 0.113E+02 -.367E+00 -.789E+02 -.121E+02 0.152E+01 0.572E+01 0.808E+00 -.116E+01 -.165E-03 0.102E-03 0.269E-03
-.337E+02 -.271E+02 0.654E+02 0.352E+02 0.296E+02 -.706E+02 -.151E+01 -.248E+01 0.516E+01 -.721E-04 -.161E-03 0.154E-03
-.409E+02 -.188E+02 0.141E+02 0.466E+02 0.199E+02 -.151E+02 -.575E+01 -.112E+01 0.994E+00 -.506E-03 -.677E-04 0.122E-04
-.404E+02 0.217E+02 0.635E+02 0.427E+02 -.230E+02 -.688E+02 -.230E+01 0.135E+01 0.525E+01 0.161E-03 -.478E-06 -.329E-03
0.241E+02 -.178E+02 -.569E+02 -.265E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.155E-03 -.174E-03 0.407E-03
0.229E+02 0.499E+02 0.552E+02 -.229E+02 -.549E+02 -.583E+02 0.696E-01 0.503E+01 0.301E+01 0.214E-03 -.900E-03 -.775E-03
0.382E+02 0.217E+02 0.614E+02 -.417E+02 -.224E+02 -.660E+02 0.355E+01 0.630E+00 0.462E+01 -.145E-03 -.143E-02 -.107E-02
-.203E+00 -.461E+02 -.373E+02 0.109E+00 0.512E+02 0.402E+02 0.950E-01 -.506E+01 -.296E+01 0.785E-03 0.508E-03 0.104E-02
-.277E+02 -.339E+02 -.468E+02 0.310E+02 0.344E+02 0.515E+02 -.335E+01 -.495E+00 -.477E+01 0.583E-03 0.159E-03 0.333E-03
0.378E+02 -.163E+02 -.446E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.139E+01 -.534E+01 -.133E-02 0.909E-03 0.832E-03
0.438E+02 -.296E+02 -.179E+02 -.486E+02 0.327E+02 0.184E+02 0.482E+01 -.311E+01 -.434E+00 -.814E-03 0.377E-03 0.132E-03
-.141E+02 0.262E+02 0.246E+02 0.163E+02 -.278E+02 -.297E+02 -.220E+01 0.153E+01 0.508E+01 0.788E-03 -.244E-03 -.998E-03
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.483E+00 0.150E-02 -.566E-03 -.128E-02
0.557E+02 0.259E+01 0.320E+02 -.612E+02 -.445E+01 -.363E+02 0.555E+01 0.186E+01 0.433E+01 -.501E-03 -.172E-03 -.674E-05
0.934E+01 -.177E+02 0.172E+02 -.123E+02 0.195E+02 -.221E+02 0.293E+01 -.180E+01 0.486E+01 -.835E-03 0.420E-03 -.111E-02
-----------------------------------------------------------------------------------------------
0.853E+01 0.502E+01 0.606E+02 0.258E-12 -.125E-11 -.155E-11 -.853E+01 -.504E+01 -.605E+02 -.123E-01 -.298E-01 -.766E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61084 6.01430 11.89192 0.006163 0.007435 0.001464
0.30202 6.71667 12.49447 0.004961 0.012031 -0.000509
0.38698 7.99157 11.91625 -0.012599 -0.008090 -0.005279
12.77919 8.10373 10.88365 -0.001945 -0.000634 -0.006528
1.30742 8.93804 12.35174 0.000708 -0.016655 0.005814
2.11985 8.52475 13.40060 0.005117 -0.011776 0.010685
2.04627 7.20855 0.49307 0.004833 0.016689 0.002109
1.14185 6.25299 0.04583 -0.003507 0.006671 -0.006842
2.89314 7.18321 1.71291 0.004994 -0.004015 0.012669
3.01320 9.32395 0.77034 -0.011386 -0.010604 -0.001796
3.65374 9.08386 3.13954 -0.002637 -0.016430 -0.030005
4.59239 10.10418 3.27487 0.005060 0.005548 0.007440
4.68178 10.82183 4.46886 0.009290 0.017332 0.015201
3.82489 10.49791 5.51889 -0.000337 0.006139 0.015190
2.89166 9.46077 5.39155 -0.003214 0.002439 0.005362
2.80615 8.75358 4.20601 0.002318 0.008733 0.014759
4.47111 12.30219 7.04086 0.003782 0.002306 0.005142
5.85955 12.40401 7.07810 -0.008491 -0.005992 -0.002102
6.43933 0.05773 7.62971 0.003216 -0.000100 -0.001799
5.62761 1.06223 8.15834 0.005928 0.009978 0.007465
4.23539 0.96765 8.07870 -0.004917 -0.002632 -0.000366
3.66259 13.32065 7.53318 0.004830 0.001964 0.002871
7.17948 2.08449 9.85945 -0.004655 0.002684 0.003034
7.30152 3.45593 10.42637 -0.014226 -0.001072 -0.009919
6.34302 4.27020 9.81431 0.011886 -0.020835 0.003821
5.65555 3.47186 8.77723 0.009834 -0.007865 -0.000324
6.13937 5.60099 10.16499 0.009367 0.004477 0.009333
7.01329 6.08425 11.13060 0.018709 0.010618 0.013408
7.99216 5.27792 11.71770 -0.010446 0.015306 -0.006394
8.16070 3.93291 11.40976 -0.002558 0.002997 0.003554
8.84583 6.13209 12.57052 -0.005225 0.001395 -0.001460
7.20651 7.47772 11.61526 -0.006269 -0.012461 -0.009535
9.26528 8.59025 12.56749 -0.000049 -0.003061 -0.004465
10.26220 8.49690 0.07672 0.012445 0.020440 -0.002163
11.25216 9.47000 0.11377 0.004773 0.009337 0.001289
11.22679 10.56028 12.67758 -0.001369 -0.003324 -0.003542
10.19723 10.66415 11.74167 0.019284 -0.000253 0.011287
9.21889 9.67707 11.67960 0.009119 0.002394 0.003082
12.58166 11.96833 0.46277 0.001077 0.008423 0.006354
0.45039 12.10160 0.83884 0.009712 -0.007371 -0.006239
0.76948 12.50324 2.14185 -0.004385 0.000263 -0.001170
13.20972 12.80621 3.03291 0.001713 0.006075 0.004882
11.87610 12.78109 2.60234 -0.010086 -0.000982 -0.012330
11.55666 12.34855 1.33142 -0.000805 -0.007079 -0.005408
12.55421 12.33663 5.32832 0.004453 0.011032 0.009746
12.60761 13.05651 6.60585 0.001110 -0.005759 0.008185
0.19312 0.50316 6.50578 -0.000953 -0.009581 0.001924
0.67769 0.54826 5.08117 -0.000354 -0.008286 -0.005645
0.61619 1.19157 7.64044 0.002175 -0.000588 0.009375
13.32016 0.98797 8.79216 -0.003522 0.000085 -0.004406
12.15423 0.22755 8.76712 -0.007633 0.007015 0.001865
11.78534 12.91721 7.71227 -0.000394 -0.007276 -0.009914
11.45673 0.33648 10.05988 0.005188 0.005339 0.004755
0.05171 1.51123 10.20921 0.005107 -0.021359 -0.011030
11.92034 1.49778 12.22126 0.005099 0.004811 0.006436
10.56988 1.51323 12.61839 -0.001190 -0.001818 -0.003271
10.20318 1.93119 0.41487 0.000603 0.003441 0.002164
11.17332 2.39971 1.30236 -0.001466 -0.000728 -0.007969
12.51951 2.36053 0.93026 -0.004844 0.001637 0.004693
12.89365 1.91857 13.14710 0.001262 -0.001490 0.006437
9.77859 3.39873 3.06484 -0.004724 0.001160 0.005301
8.82487 4.04141 2.26816 -0.003664 -0.001304 -0.006990
7.76248 4.72546 2.86624 0.001756 -0.002917 -0.008271
7.64052 4.76892 4.25313 0.000833 -0.003124 0.004204
8.58897 4.10836 5.04748 0.000918 -0.000048 -0.004603
9.64685 3.42368 4.46208 0.002962 -0.002478 -0.009638
5.40511 5.39513 5.41923 0.004765 0.018393 0.005513
5.13076 6.53568 6.36818 -0.000608 0.002923 0.001170
6.24168 7.38763 6.36144 0.007072 -0.002192 -0.006125
7.18615 6.89797 5.33483 0.007895 0.016886 -0.001726
6.38978 8.46747 7.22879 0.009859 0.005075 -0.004083
5.32032 8.67726 8.08691 -0.001208 -0.019344 -0.016333
4.16510 7.89378 8.04500 -0.005639 -0.000003 0.006955
4.03773 6.79121 7.19718 -0.005559 -0.006090 -0.008369
3.16452 8.51707 8.95711 -0.012600 -0.007612 0.002705
5.12335 9.77686 9.06055 -0.006078 0.011671 0.007182
3.06092 10.80496 10.03237 -0.004003 -0.006381 0.000079
1.69711 10.96172 9.76136 0.011990 -0.013642 0.001070
1.02967 12.12938 10.12088 -0.001726 -0.005676 -0.000936
1.73481 13.20554 10.66725 -0.004811 -0.008347 -0.007888
3.06534 13.00620 11.05018 0.013729 0.001670 0.006707
3.72139 11.80969 10.75981 -0.008917 0.012237 0.008468
1.50048 3.66298 10.05872 -0.002910 -0.009541 -0.001766
0.10124 3.08510 10.21771 0.008606 0.000381 -0.011047
12.57254 3.60953 9.23301 -0.013901 0.002043 -0.005071
12.96725 4.31642 8.14863 0.003497 -0.001405 0.008563
0.90449 4.54122 7.86702 0.000829 0.004780 -0.006374
1.86371 4.20127 8.75770 0.013077 0.006790 -0.008846
11.08351 5.88195 7.94428 0.011286 0.006171 -0.024985
10.87535 7.00858 7.03062 -0.010083 -0.000199 0.029507
11.51551 6.72336 5.81620 0.004357 0.004466 -0.015318
12.29930 5.47546 5.99809 0.003117 0.003813 -0.008328
11.38949 7.55239 4.70425 0.000394 -0.004074 -0.002853
10.63482 8.70015 4.92573 0.006306 -0.002984 -0.021021
10.11571 9.03113 6.17907 -0.003263 -0.008325 0.013787
10.19449 8.19155 7.27758 -0.001624 0.005777 0.003361
9.33765 10.27879 6.05895 -0.010397 0.012591 0.002166
10.10034 9.68542 3.95035 -0.008696 0.008607 -0.001171
8.61529 11.71222 4.17900 0.003274 0.010401 0.002046
7.81808 11.60107 3.03601 -0.005427 0.000265 -0.006416
7.02402 12.67298 2.62783 0.000496 -0.004127 0.003634
7.03092 0.38919 3.34103 0.004021 -0.010194 -0.006007
7.87272 0.51332 4.45154 -0.005607 0.009760 0.004206
8.66531 12.92247 4.88266 0.003566 0.005061 0.004686
5.58067 1.74308 1.94575 0.002173 0.001822 -0.008492
4.39242 2.47147 2.05130 0.015400 -0.001849 0.005483
3.74737 2.87746 0.88616 -0.002763 0.003400 0.006263
4.26696 2.58385 13.10110 -0.002480 -0.003661 0.006107
5.45119 1.85204 13.01996 -0.003411 -0.000425 -0.006087
6.12844 1.42195 0.70143 -0.008477 0.008057 0.008877
12.06911 6.90607 10.97598 0.002536 -0.000980 -0.002010
3.39195 8.50240 1.86755 -0.002721 0.000434 0.006527
6.18675 2.17144 8.84846 0.003651 0.000909 0.008059
8.40762 7.46910 12.36882 0.007854 0.005105 -0.003098
13.38872 13.02745 4.43077 -0.000471 0.003210 0.013964
12.28314 1.07486 10.90735 -0.016308 -0.000735 0.000162
6.71803 5.64674 4.91374 0.003938 -0.005374 -0.005102
3.76589 9.68327 9.49523 -0.008302 0.007288 0.002179
12.04533 5.04263 7.34412 -0.006133 -0.001342 0.013782
9.31066 10.59448 4.69655 0.009813 -0.020617 0.015968
3.78842 11.12982 6.73753 0.006042 -0.007182 -0.015078
12.19086 4.88999 12.13319 -0.002274 -0.016114 0.008349
12.53525 9.00938 10.09887 -0.005377 0.002001 -0.006164
3.09156 6.25634 2.48334 -0.000964 -0.006482 0.007330
3.32118 10.49639 0.62601 0.003406 0.005710 -0.000479
12.25723 11.50449 12.67776 -0.003418 -0.002043 0.004045
7.75623 1.06814 10.20587 -0.004021 0.005634 0.004803
4.79950 3.84640 7.98736 0.002236 0.010993 -0.006031
9.76514 5.77140 13.28777 0.007261 -0.003706 0.003346
6.49363 8.44740 11.40442 0.001117 0.008738 -0.006829
10.92432 2.78281 2.61292 0.011471 -0.006050 -0.003580
11.94332 11.30273 5.09293 -0.002852 -0.006389 -0.009960
1.51143 1.27782 4.57710 0.007369 0.007538 -0.002503
10.34261 13.35219 10.33819 -0.005775 -0.007384 0.009539
2.26581 3.74081 11.02621 0.000738 -0.001922 -0.002102
1.23498 1.02248 10.84648 -0.005405 0.024700 0.007364
4.70373 4.44941 5.12718 -0.006958 -0.012580 -0.005665
8.18296 7.45700 4.89788 -0.009046 -0.015128 0.000658
2.02620 8.11609 9.17191 0.005542 0.000673 -0.001517
5.93516 10.61835 9.39919 -0.012623 -0.016752 -0.009560
6.20467 1.46177 3.14834 0.000358 0.006964 -0.002373
10.53801 5.67876 9.02713 -0.012450 -0.008089 0.026864
13.04617 4.91241 5.21689 -0.012993 0.002418 0.011723
8.78091 10.89399 6.96556 0.013615 -0.013966 -0.015996
10.24012 9.70627 2.74246 -0.002403 0.001849 -0.012257
1.34795 9.94558 11.94443 -0.005023 0.003160 -0.009808
1.04780 5.26714 0.50068 0.000915 -0.013286 0.015277
5.22862 10.36444 2.43180 0.008156 0.009746 0.004220
5.39701 11.63761 4.56165 -0.012646 -0.009509 -0.002089
2.21540 9.24893 6.22066 0.001599 0.006730 -0.011100
2.06498 7.96239 4.09531 -0.007406 0.008184 0.000196
6.50437 11.60078 6.72916 0.003253 -0.005500 0.000249
7.52235 0.11295 7.72662 0.004001 -0.002677 -0.008490
3.61107 1.74610 8.51065 -0.005789 0.002285 -0.001345
2.58531 13.17628 7.52412 0.000500 0.003912 0.001229
5.37817 6.21940 9.69301 -0.005592 0.010303 -0.008800
8.93685 3.32396 11.87264 0.006757 -0.002732 0.007377
10.28036 7.68458 0.79495 0.001788 0.004943 0.010587
12.02341 9.42415 0.88142 -0.005267 0.003245 -0.006001
10.15713 11.51423 11.06307 0.004810 -0.008750 -0.000015
8.42250 9.76392 10.94160 0.000189 0.002779 -0.008768
1.24824 11.84189 0.14318 0.001369 -0.002989 0.000065
1.81159 12.53974 2.46031 0.007167 -0.005867 -0.001299
11.07894 13.07866 3.28290 -0.002922 -0.001474 0.000949
10.51720 12.28027 1.01341 0.004887 0.000140 0.003945
1.48200 1.85119 7.60868 0.004958 -0.004072 -0.002438
10.92239 12.24944 7.74678 0.000086 0.007809 -0.006837
9.80367 1.13730 11.94286 -0.002403 0.000565 -0.003617
9.15480 1.89464 0.70974 -0.001823 -0.002465 -0.007206
13.27770 2.68041 1.64714 -0.001778 -0.003981 -0.004097
0.48153 1.87643 12.89460 0.000202 0.000021 0.004520
8.94710 4.07465 1.18895 0.001926 0.001348 -0.001061
7.04230 5.26192 2.24664 -0.001252 -0.007635 -0.008064
8.50455 4.15566 6.13570 -0.000779 0.000974 -0.002557
10.39971 2.91902 5.06986 -0.004233 0.007542 -0.000614
7.26466 9.11763 7.23893 -0.005845 -0.008714 -0.005030
3.14061 6.17640 7.17874 -0.002989 -0.001522 -0.001516
1.12224 10.16196 9.30132 -0.005928 0.009770 0.001510
13.43098 12.15393 9.96257 -0.011272 0.003849 -0.002583
3.59698 0.33487 11.53355 -0.004965 0.002525 0.001768
4.76177 11.68652 11.04845 -0.007150 0.008693 0.004881
13.24535 3.38363 11.22899 -0.003972 0.002946 0.002383
11.51666 3.44154 9.44196 0.008663 0.006500 -0.005085
1.17414 5.01866 6.92490 0.001973 -0.001471 -0.014393
2.91564 4.41990 8.57671 -0.013077 -0.008832 -0.005897
11.81879 7.30320 3.73289 -0.008939 0.007636 0.008613
9.74507 8.43506 8.24083 0.006107 -0.007894 -0.001492
7.79359 10.66340 2.48142 0.000180 -0.004979 0.005990
6.36549 12.55804 1.76838 0.001164 0.002083 -0.003206
7.86103 1.44917 5.00629 0.001084 0.005273 -0.001838
9.29843 13.01669 5.76243 0.002459 -0.006150 0.007626
4.00715 2.72413 3.03999 0.004505 0.003935 0.009099
2.82975 3.46259 0.96415 -0.003950 -0.001372 0.000245
5.86596 1.57093 12.05184 -0.001530 -0.005496 -0.000293
7.06585 0.87348 0.62216 0.002329 -0.004894 0.004086
11.28856 6.65019 10.36221 0.010904 0.000552 0.006040
3.74396 2.90319 12.20211 -0.000107 -0.001691 -0.000348
-----------------------------------------------------------------------------------
total drift: -0.012759 -0.049485 0.035708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4956993721 eV
energy without entropy= -1428.5446145127 energy(sigma->0) = -1428.51200442
d Force = 0.1401461E-03[ 0.536E-04, 0.227E-03] d Energy = 0.1647485E-03-0.246E-04
d Force =-0.1632750E+00[-0.163E+00,-0.163E+00] d Ewald =-0.1632750E+00 0.162E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2563421E-03 (-0.8025965E-02)
number of electron 692.0000050 magnetization
augmentation part 29.5101731 magnetization
free energy = -0.142849595542E+04 energy without entropy= -0.142854488265E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1373069E-03 (-0.1762463E-03)
number of electron 692.0000050 magnetization
augmentation part 29.5099476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
0.9474
free energy = -0.142849609272E+04 energy without entropy= -0.142854510607E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1010107E-04 (-0.4715127E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5098993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
0.9616 1.9313
free energy = -0.142849608262E+04 energy without entropy= -0.142854505097E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2232191E-06 (-0.2383554E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5098993 magnetization
free energy = -0.142849608285E+04 energy without entropy= -0.142854509248E+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 -57.1269 2 -55.2148 3 -55.2322 4 -57.1461 5 -55.0753
6 -55.2802 7 -55.2975 8 -55.1822 9 -57.2197 10 -57.2417
11 -55.3337 12 -54.4185 13 -54.3005 14 -55.8505 15 -54.3537
16 -54.4707 17 -55.6631 18 -54.2416 19 -54.3398 20 -55.3833
21 -54.3931 22 -54.2302 23 -57.4050 24 -55.5156 25 -55.5131
26 -57.4501 27 -55.4158 28 -55.5225 29 -55.4874 30 -55.3338
31 -57.3842 32 -57.4326 33 -55.3025 34 -54.1084 35 -54.0602
36 -55.4183 37 -53.8703 38 -54.1305 39 -55.5622 40 -54.1278
41 -54.2962 42 -55.2456 43 -54.2565 44 -54.1151 45 -57.2935
46 -55.3192 47 -55.4031 48 -57.2911 49 -55.2707 50 -55.4752
51 -55.2400 52 -55.1856 53 -56.9293 54 -57.4890 55 -55.3655
56 -54.1949 57 -54.2841 58 -55.6929 59 -54.1686 60 -54.2642
61 -55.9734 62 -54.3785 63 -54.5515 64 -55.3952 65 -54.6586
66 -54.5015 67 -57.2076 68 -55.3798 69 -55.3779 70 -57.2674
71 -55.2182 72 -55.3217 73 -55.3676 74 -55.2996 75 -57.3064
76 -57.1587 77 -55.2916 78 -54.1576 79 -54.2110 80 -55.7382
81 -54.1240 82 -54.1716 83 -56.4382 84 -55.0141 85 -55.0103
86 -56.0249 87 -55.1697 88 -54.6062 89 -57.8521 90 -55.5837
91 -55.5916 92 -57.7043 93 -55.3989 94 -55.4255 95 -55.4071
96 -55.3868 97 -57.3326 98 -57.2758 99 -55.4349 100 -54.5305
101 -54.4166 102 -55.8493 103 -54.3001 104 -54.5074 105 -55.4500
106 -53.7783 107 -53.8386 108 -53.6340 109 -53.9666 110 -54.0363
111 -70.2504 112 -70.5969 113 -70.8905 114 -70.8534 115 -70.6758
116 -70.5530 117 -70.5833 118 -70.6773 119 -71.1698 120 -70.7823
121 -77.2411 122 -75.8189 123 -75.7909 124 -75.9199 125 -75.9797
126 -76.8461 127 -76.0775 128 -76.1725 129 -76.1261 130 -76.1360
131 -77.2900 132 -76.0747 133 -75.9261 134 -75.5134 135 -75.7457
136 -77.1785 137 -75.8378 138 -76.0027 139 -75.9930 140 -75.8687
141 -77.1195 142 -76.6785 143 -76.4281 144 -76.0483 145 -75.9679
146 -37.9360 147 -38.0931 148 -37.6068 149 -37.6127 150 -37.7351
151 -37.7491 152 -37.4588 153 -37.4900 154 -37.7337 155 -37.6304
156 -38.3916 157 -38.1968 158 -37.2703 159 -37.3947 160 -36.9437
161 -37.2666 162 -37.3166 163 -37.4077 164 -37.5635 165 -37.4221
166 -38.2692 167 -38.0984 168 -37.2283 169 -37.7071 170 -37.3954
171 -37.4238 172 -37.6139 173 -37.7110 174 -38.0205 175 -37.8511
176 -38.1573 177 -38.2500 178 -37.2547 179 -37.6634 180 -37.3588
181 -37.1837 182 -37.8557 183 -38.0932 184 -38.1729 185 -37.7280
186 -38.3139 187 -38.3493 188 -37.6904 189 -37.7309 190 -37.5847
191 -37.8006 192 -36.8721 193 -37.0338 194 -37.3260 195 -37.5653
196 -39.8278 197 -36.7949
E-fermi : -0.3764 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9711 2.00000
2 -22.6520 2.00000
3 -22.6323 2.00000
4 -22.6066 2.00000
5 -22.5969 2.00000
6 -22.5557 2.00000
7 -22.5455 2.00000
8 -22.5162 2.00000
9 -22.4448 2.00000
10 -22.4229 2.00000
11 -22.3805 2.00000
12 -22.3737 2.00000
13 -22.3317 2.00000
14 -22.2589 2.00000
15 -22.2002 2.00000
16 -22.0815 2.00000
17 -22.0660 2.00000
18 -21.9578 2.00000
19 -21.9123 2.00000
20 -21.8697 2.00000
21 -21.8614 2.00000
22 -21.8436 2.00000
23 -21.7780 2.00000
24 -21.7154 2.00000
25 -21.4819 2.00000
26 -20.2600 2.00000
27 -19.9315 2.00000
28 -19.8671 2.00000
29 -19.8578 2.00000
30 -19.7514 2.00000
31 -19.7126 2.00000
32 -19.7077 2.00000
33 -19.6789 2.00000
34 -19.6349 2.00000
35 -19.3576 2.00000
36 -18.1463 2.00000
37 -18.0819 2.00000
38 -17.9509 2.00000
39 -17.9152 2.00000
40 -17.7284 2.00000
41 -17.2658 2.00000
42 -17.1134 2.00000
43 -17.0948 2.00000
44 -16.9579 2.00000
45 -16.8823 2.00000
46 -16.8238 2.00000
47 -16.7458 2.00000
48 -16.6680 2.00000
49 -16.5698 2.00000
50 -16.3859 2.00000
51 -16.0029 2.00000
52 -15.9334 2.00000
53 -15.8408 2.00000
54 -15.7322 2.00000
55 -15.5982 2.00000
56 -15.3419 2.00000
57 -15.2567 2.00000
58 -15.2316 2.00000
59 -15.0523 2.00000
60 -14.9847 2.00000
61 -14.9678 2.00000
62 -14.7633 2.00000
63 -14.7315 2.00000
64 -14.7030 2.00000
65 -14.4019 2.00000
66 -14.3193 2.00000
67 -14.2717 2.00000
68 -14.1982 2.00000
69 -14.1763 2.00000
70 -14.1536 2.00000
71 -14.0633 2.00000
72 -14.0078 2.00000
73 -13.9652 2.00000
74 -13.9507 2.00000
75 -13.9052 2.00000
76 -13.8461 2.00000
77 -13.6917 2.00000
78 -13.6273 2.00000
79 -13.4704 2.00000
80 -13.3640 2.00000
81 -13.0209 2.00000
82 -12.8987 2.00000
83 -12.8664 2.00000
84 -12.7653 2.00000
85 -12.6389 2.00000
86 -12.5426 2.00000
87 -12.5310 2.00000
88 -12.4844 2.00000
89 -12.4247 2.00000
90 -12.2647 2.00000
91 -12.1509 2.00000
92 -11.9819 2.00000
93 -11.9473 2.00000
94 -11.7177 2.00000
95 -11.6858 2.00000
96 -11.5993 2.00000
97 -11.4424 2.00000
98 -11.4287 2.00000
99 -11.3013 2.00000
100 -11.1875 2.00000
101 -11.1478 2.00000
102 -11.0507 2.00000
103 -11.0219 2.00000
104 -10.9740 2.00000
105 -10.9523 2.00000
106 -10.8786 2.00000
107 -10.8143 2.00000
108 -10.6688 2.00000
109 -10.6280 2.00000
110 -10.5482 2.00000
111 -10.5268 2.00000
112 -10.5064 2.00000
113 -10.3982 2.00000
114 -10.3554 2.00000
115 -10.3135 2.00000
116 -10.2496 2.00000
117 -10.2457 2.00000
118 -10.1807 2.00000
119 -10.1626 2.00000
120 -10.0803 2.00000
121 -10.0344 2.00000
122 -9.9839 2.00000
123 -9.8978 2.00000
124 -9.7785 2.00000
125 -9.6884 2.00000
126 -9.5501 2.00000
127 -9.4499 2.00000
128 -9.3949 2.00000
129 -9.3059 2.00000
130 -9.1956 2.00000
131 -9.1524 2.00000
132 -9.0959 2.00000
133 -9.0728 2.00000
134 -9.0206 2.00000
135 -8.9278 2.00000
136 -8.8397 2.00000
137 -8.7950 2.00000
138 -8.7793 2.00000
139 -8.7637 2.00000
140 -8.6858 2.00000
141 -8.6730 2.00000
142 -8.4428 2.00000
143 -8.3790 2.00000
144 -8.3264 2.00000
145 -8.2621 2.00000
146 -8.1218 2.00000
147 -8.0841 2.00000
148 -8.0576 2.00000
149 -7.9937 2.00000
150 -7.8832 2.00000
151 -7.8416 2.00000
152 -7.8234 2.00000
153 -7.7745 2.00000
154 -7.7629 2.00000
155 -7.6896 2.00000
156 -7.6472 2.00000
157 -7.6036 2.00000
158 -7.5530 2.00000
159 -7.5101 2.00000
160 -7.4036 2.00000
161 -7.3682 2.00000
162 -7.3207 2.00000
163 -7.2793 2.00000
164 -7.1923 2.00000
165 -7.1726 2.00000
166 -7.1361 2.00000
167 -7.1179 2.00000
168 -7.0986 2.00000
169 -7.0943 2.00000
170 -7.0800 2.00000
171 -7.0298 2.00000
172 -7.0087 2.00000
173 -6.9960 2.00000
174 -6.9795 2.00000
175 -6.9412 2.00000
176 -6.9128 2.00000
177 -6.8879 2.00000
178 -6.8655 2.00000
179 -6.8304 2.00000
180 -6.8001 2.00000
181 -6.7895 2.00000
182 -6.7717 2.00000
183 -6.7237 2.00000
184 -6.7179 2.00000
185 -6.6657 2.00000
186 -6.6637 2.00000
187 -6.6368 2.00000
188 -6.6159 2.00000
189 -6.5661 2.00000
190 -6.5506 2.00000
191 -6.5004 2.00000
192 -6.4552 2.00000
193 -6.4364 2.00000
194 -6.4162 2.00000
195 -6.3744 2.00000
196 -6.3566 2.00000
197 -6.3533 2.00000
198 -6.3323 2.00000
199 -6.3129 2.00000
200 -6.2701 2.00000
201 -6.2473 2.00000
202 -6.2038 2.00000
203 -6.1720 2.00000
204 -6.1577 2.00000
205 -6.1246 2.00000
206 -6.1008 2.00000
207 -6.0843 2.00000
208 -6.0739 2.00000
209 -6.0286 2.00000
210 -6.0031 2.00000
211 -5.9824 2.00000
212 -5.9729 2.00000
213 -5.9271 2.00000
214 -5.9187 2.00000
215 -5.8939 2.00000
216 -5.8835 2.00000
217 -5.8683 2.00000
218 -5.8456 2.00000
219 -5.8270 2.00000
220 -5.8031 2.00000
221 -5.7755 2.00000
222 -5.7473 2.00000
223 -5.7299 2.00000
224 -5.6895 2.00000
225 -5.6672 2.00000
226 -5.6581 2.00000
227 -5.6140 2.00000
228 -5.5930 2.00000
229 -5.5532 2.00000
230 -5.5282 2.00000
231 -5.5080 2.00000
232 -5.4944 2.00000
233 -5.4926 2.00000
234 -5.4387 2.00000
235 -5.4274 2.00000
236 -5.3771 2.00000
237 -5.3542 2.00000
238 -5.3343 2.00000
239 -5.3022 2.00000
240 -5.2837 2.00000
241 -5.2598 2.00000
242 -5.2322 2.00000
243 -5.2175 2.00000
244 -5.1819 2.00000
245 -5.1633 2.00000
246 -5.1529 2.00000
247 -5.0956 2.00000
248 -5.0793 2.00000
249 -5.0687 2.00000
250 -5.0547 2.00000
251 -5.0343 2.00000
252 -4.9864 2.00000
253 -4.9562 2.00000
254 -4.9408 2.00000
255 -4.9131 2.00000
256 -4.8939 2.00000
257 -4.8293 2.00000
258 -4.8175 2.00000
259 -4.7930 2.00000
260 -4.7589 2.00000
261 -4.7439 2.00000
262 -4.7118 2.00000
263 -4.6697 2.00000
264 -4.6167 2.00000
265 -4.6055 2.00000
266 -4.5386 2.00000
267 -4.4665 2.00000
268 -4.3724 2.00000
269 -4.3214 2.00000
270 -4.2923 2.00000
271 -4.2703 2.00000
272 -4.1231 2.00000
273 -4.1182 2.00000
274 -4.0868 2.00000
275 -4.0584 2.00000
276 -3.9693 2.00000
277 -3.9661 2.00000
278 -3.8463 2.00000
279 -3.7895 2.00000
280 -3.6829 2.00000
281 -3.5812 2.00000
282 -3.5399 2.00000
283 -3.4277 2.00000
284 -3.4205 2.00000
285 -3.3960 2.00000
286 -3.3849 2.00000
287 -3.2500 2.00000
288 -3.1136 2.00000
289 -3.0371 2.00000
290 -2.9643 2.00000
291 -2.9124 2.00000
292 -2.8832 2.00000
293 -2.8498 2.00000
294 -2.8460 2.00000
295 -2.8262 2.00000
296 -2.7901 2.00000
297 -2.7601 2.00000
298 -2.7292 2.00000
299 -2.7185 2.00000
300 -2.6576 2.00000
301 -2.6124 2.00000
302 -2.6033 2.00000
303 -2.5774 2.00000
304 -2.5381 2.00000
305 -2.4917 2.00000
306 -2.4703 2.00000
307 -2.4505 2.00000
308 -2.3690 2.00000
309 -2.3548 2.00000
310 -2.3486 2.00000
311 -2.3317 2.00000
312 -2.2976 2.00000
313 -2.2789 2.00000
314 -2.2671 2.00000
315 -2.2120 2.00000
316 -2.1963 2.00000
317 -2.1637 2.00000
318 -2.0543 2.00000
319 -1.9676 2.00000
320 -1.9165 2.00000
321 -1.8733 2.00000
322 -1.8401 2.00000
323 -1.8272 2.00000
324 -1.7942 2.00000
325 -1.7835 2.00000
326 -1.7691 2.00000
327 -1.7523 2.00000
328 -1.7202 2.00000
329 -1.6645 2.00000
330 -1.6229 2.00000
331 -1.6163 2.00000
332 -1.5388 2.00000
333 -1.5285 2.00000
334 -1.4829 2.00000
335 -1.4763 2.00000
336 -1.4453 2.00000
337 -1.4302 2.00000
338 -1.3914 2.00000
339 -1.3696 2.00000
340 -1.2987 2.00000
341 -1.1865 2.00000
342 -0.8732 2.00249
343 -0.6999 2.04455
344 -0.6289 2.07050
345 -0.5346 1.97535
346 -0.5129 1.90711
347 0.5097 -0.00000
348 0.6119 -0.00000
349 0.8105 -0.00000
350 0.8694 -0.00000
351 1.0463 -0.00000
352 1.1713 -0.00000
353 1.6264 -0.00000
354 1.6476 -0.00000
355 1.7968 -0.00000
356 1.8191 -0.00000
357 1.8694 -0.00000
358 1.9359 -0.00000
359 1.9523 -0.00000
360 2.1386 -0.00000
361 2.2017 -0.00000
362 2.7042 -0.00000
363 2.9404 -0.00000
364 3.0391 -0.00000
365 3.0497 -0.00000
366 3.1037 -0.00000
367 3.1931 -0.00000
368 3.2155 -0.00000
369 3.2488 -0.00000
370 3.3298 -0.00000
371 3.3446 -0.00000
372 3.3824 -0.00000
373 3.4090 -0.00000
374 3.5022 -0.00000
375 3.5735 -0.00000
376 3.5761 -0.00000
377 3.6155 -0.00000
378 3.6367 -0.00000
379 3.7158 -0.00000
380 3.8020 -0.00000
381 3.8397 -0.00000
382 4.0154 -0.00000
383 4.0975 -0.00000
384 4.2010 -0.00000
385 4.4260 -0.00000
386 4.5928 -0.00000
387 4.6268 -0.00000
388 4.6570 -0.00000
389 4.6818 -0.00000
390 4.6983 -0.00000
391 4.7514 -0.00000
392 4.7832 -0.00000
393 4.8273 -0.00000
394 4.8499 -0.00000
395 4.8963 -0.00000
396 4.9649 0.00000
397 4.9842 0.00000
398 5.0137 0.00000
399 5.0341 0.00000
400 5.0572 0.00000
401 5.0740 0.00000
402 5.1229 0.00000
403 5.1323 0.00000
404 5.1637 0.00000
405 5.2463 0.00000
406 5.2760 0.00000
407 5.4046 0.00000
408 5.4501 0.00000
409 5.4990 0.00000
410 5.5620 0.00000
411 5.6359 0.00000
412 5.7005 0.00000
413 5.7406 0.00000
414 5.8327 0.00000
415 5.9070 0.00000
416 5.9766 0.00000
417 6.0209 0.00000
418 6.1129 0.00000
419 6.1821 0.00000
420 6.2073 0.00000
421 6.2512 0.00000
422 6.3093 0.00000
423 6.3581 0.00000
424 6.3935 0.00000
425 6.4028 0.00000
426 6.4608 0.00000
427 6.5476 0.00000
428 6.5959 0.00000
429 6.6273 0.00000
430 6.7068 0.00000
431 6.7306 0.00000
432 6.7482 0.00000
433 6.7613 0.00000
434 6.8124 0.00000
435 6.8217 0.00000
436 6.8816 0.00000
437 6.9145 0.00000
438 6.9456 0.00000
439 6.9676 0.00000
440 7.0269 0.00000
441 7.0341 0.00000
442 7.0626 0.00000
443 7.1075 0.00000
444 7.1660 0.00000
445 7.1754 0.00000
446 7.2080 0.00000
447 7.2267 0.00000
448 7.2576 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.453 -0.032 -0.312 -0.106 -0.004 -0.069
-4.356 2.232 0.287 0.053 0.239 0.067 0.003 0.045
-0.453 0.287 1.888 -0.197 0.246 0.204 -0.039 0.035
-0.032 0.053 -0.197 1.398 0.209 -0.039 0.119 0.027
-0.312 0.239 0.246 0.209 1.524 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 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 900.29908 900.29908 900.29908
Ewald -3806.67221 67.71761 -2982.40706 -197.35730 2298.98322 1136.09145
Hartree 6005.34058 9643.73532 6509.92164 -319.15044 1171.15005 218.19154
E(xc) -2772.64460 -2774.53630 -2772.23397 0.98790 5.91213 4.91733
Local -10833.83295-18438.99308-12219.38854 543.20217 -3396.51342 -1274.03079
n-local -1260.00097 -1258.83296 -1258.09117 -8.12273 -0.02298 -5.21634
augment 137.05356 139.36799 140.80150 -0.36658 2.27486 0.23455
Kinetic 11611.04852 11705.54661 11662.36491 -17.58917 -83.63505 -75.83803
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4089995 -15.6957386 -18.7336132 1.6038561 -1.8511852 4.3497081
in kB -12.7216124 -10.2877587 -12.2789310 1.0512461 -1.2133578 2.8510126
external PRESSURE = -11.7627674 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589
0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.493E+02 -.135E+02 -.767E+02 0.529E+02 0.147E+02 0.790E+02 -.353E+01 -.115E+01 -.227E+01 -.675E-03 -.197E-02 0.175E-02
-.559E+02 0.707E+02 -.958E+02 0.564E+02 -.713E+02 0.964E+02 -.521E+00 0.656E+00 -.584E+00 -.625E-03 0.859E-03 0.833E-03
-.518E+02 -.249E+02 -.192E+02 0.524E+02 0.260E+02 0.190E+02 -.605E+00 -.105E+01 0.203E+00 -.104E-02 0.393E-03 0.896E-03
-.291E+02 -.295E+01 -.402E+01 0.327E+02 0.380E+01 0.666E+01 -.355E+01 -.850E+00 -.265E+01 0.229E-03 0.108E-02 0.180E-02
-.543E+02 -.756E+02 -.454E+01 0.545E+02 0.790E+02 0.286E+01 -.157E+00 -.340E+01 0.168E+01 -.195E-02 0.431E-03 0.264E-03
-.598E+02 -.742E+01 0.256E+01 0.593E+02 0.790E+01 -.370E+01 0.532E+00 -.476E+00 0.115E+01 -.231E-02 -.900E-04 -.166E-03
-.400E+02 0.109E+03 -.430E+02 0.396E+02 -.110E+03 0.427E+02 0.453E+00 0.108E+01 0.281E+00 -.251E-02 0.478E-03 -.369E-03
-.358E+02 0.149E+03 -.124E+03 0.356E+02 -.152E+03 0.125E+03 0.253E+00 0.293E+01 -.119E+01 -.190E-02 0.956E-03 -.211E-03
-.960E+01 0.698E+02 0.276E+02 0.710E+01 -.706E+02 -.311E+02 0.251E+01 0.816E+00 0.348E+01 -.180E-02 -.990E-03 0.124E-02
-.448E+02 0.233E+02 0.227E+02 0.419E+02 -.253E+02 -.255E+02 0.288E+01 0.195E+01 0.287E+01 -.188E-02 0.964E-04 -.278E-03
-.328E+02 0.229E+02 0.856E+01 0.342E+02 -.204E+02 -.301E+01 -.131E+01 -.254E+01 -.555E+01 -.131E-02 -.217E-03 -.734E-03
-.977E+02 -.431E+02 0.117E+03 0.992E+02 0.437E+02 -.118E+03 -.153E+01 -.678E+00 0.128E+01 -.675E-03 -.328E-03 -.920E-04
-.615E+02 -.898E+02 0.924E+02 0.634E+02 0.912E+02 -.930E+02 -.197E+01 -.145E+01 0.613E+00 -.124E-02 -.913E-03 0.342E-03
0.355E+02 -.393E+01 0.101E+03 -.356E+02 0.680E+00 -.108E+03 0.118E+00 0.326E+01 0.674E+01 -.119E-02 -.192E-03 -.317E-03
0.147E+03 0.599E+02 -.540E+01 -.148E+03 -.605E+02 0.645E+01 0.135E+01 0.606E+00 -.106E+01 -.155E-02 0.140E-03 0.342E-03
0.129E+03 0.992E+02 0.454E+01 -.131E+03 -.100E+03 -.451E+01 0.148E+01 0.907E+00 -.204E-01 -.173E-02 -.129E-03 -.322E-03
-.138E+02 -.723E+02 0.717E+02 0.174E+02 0.788E+02 -.699E+02 -.363E+01 -.655E+01 -.173E+01 -.883E-03 0.291E-03 0.457E-03
-.104E+03 0.966E+01 0.631E+02 0.106E+03 -.113E+02 -.634E+02 -.197E+01 0.163E+01 0.277E+00 0.609E-04 -.343E-03 0.834E-03
-.141E+03 -.166E+02 0.231E+02 0.143E+03 0.162E+02 -.234E+02 -.224E+01 0.414E+00 0.327E+00 0.784E-03 0.205E-03 0.133E-02
-.263E+02 -.185E+01 0.361E+02 0.238E+02 -.351E+01 -.393E+02 0.252E+01 0.536E+01 0.316E+01 0.424E-03 0.528E-03 0.149E-02
0.624E+02 -.834E+02 0.123E+02 -.638E+02 0.842E+02 -.116E+02 0.144E+01 -.827E+00 -.721E+00 -.109E-02 -.900E-05 0.667E-03
0.916E+02 -.600E+02 0.643E+02 -.936E+02 0.600E+02 -.643E+02 0.200E+01 -.468E-01 0.582E-01 -.164E-02 0.177E-03 0.564E-03
-.344E+02 -.165E+02 -.258E+02 0.353E+02 0.200E+02 0.281E+02 -.942E+00 -.354E+01 -.232E+01 0.341E-03 -.741E-03 0.356E-03
-.428E+02 0.287E+02 -.465E+02 0.438E+02 -.287E+02 0.475E+02 -.962E+00 -.404E-01 -.916E+00 0.623E-03 -.235E-03 -.359E-03
0.345E+02 -.471E+02 -.107E+02 -.349E+02 0.482E+02 0.111E+02 0.466E+00 -.111E+01 -.337E+00 0.146E-02 -.681E-03 -.248E-04
-.295E+02 -.314E+02 -.224E+02 0.311E+02 0.344E+02 0.254E+02 -.156E+01 -.298E+01 -.296E+01 0.184E-02 -.106E-02 0.123E-02
0.106E+03 -.649E+02 -.257E+01 -.108E+03 0.667E+02 0.129E+01 0.232E+01 -.180E+01 0.128E+01 0.130E-02 0.473E-03 -.127E-04
0.984E+02 -.197E+02 -.289E+02 -.993E+02 0.197E+02 0.282E+02 0.896E+00 0.141E-01 0.764E+00 0.171E-02 0.496E-03 -.486E-03
0.293E+02 0.522E+02 -.661E+02 -.289E+02 -.535E+02 0.660E+02 -.387E+00 0.126E+01 0.121E+00 0.125E-02 0.432E-03 -.766E-03
-.468E+02 0.828E+02 -.779E+02 0.493E+02 -.849E+02 0.796E+02 -.248E+01 0.216E+01 -.170E+01 0.113E-02 0.162E-03 -.497E-03
0.831E+02 0.256E+02 -.413E+02 -.852E+02 -.286E+02 0.388E+02 0.204E+01 0.299E+01 0.248E+01 0.233E-02 0.508E-03 -.256E-03
0.650E+02 0.178E+02 -.502E+02 -.663E+02 -.215E+02 0.485E+02 0.127E+01 0.373E+01 0.174E+01 0.137E-02 0.116E-02 -.102E-02
0.791E+02 -.560E+02 -.594E+02 -.749E+02 0.615E+02 0.603E+02 -.417E+01 -.550E+01 -.896E+00 0.247E-02 0.120E-02 -.458E-03
0.276E+02 0.596E+02 -.143E+03 -.272E+02 -.609E+02 0.146E+03 -.386E+00 0.133E+01 -.251E+01 0.109E-02 0.214E-02 -.218E-02
-.392E+02 0.549E+02 -.126E+03 0.403E+02 -.554E+02 0.127E+03 -.107E+01 0.478E+00 -.148E+01 0.448E-03 0.284E-02 -.267E-02
0.710E+02 0.124E+02 -.375E+01 -.764E+02 -.170E+02 0.348E+01 0.540E+01 0.470E+01 0.271E+00 0.943E-03 0.141E-03 0.754E-03
0.116E+03 -.861E+02 0.768E+02 -.117E+03 0.887E+02 -.789E+02 0.616E+00 -.260E+01 0.216E+01 0.353E-02 -.653E-03 0.273E-02
0.134E+03 -.801E+02 0.655E+02 -.135E+03 0.811E+02 -.676E+02 0.105E+01 -.954E+00 0.207E+01 0.298E-02 -.111E-02 0.184E-02
-.418E+02 -.750E+01 -.548E+02 0.435E+02 0.973E+01 0.612E+02 -.168E+01 -.222E+01 -.640E+01 -.532E-03 -.705E-03 -.440E-03
-.162E+03 0.360E+01 0.297E+01 0.164E+03 -.425E+01 -.413E+01 -.203E+01 0.639E+00 0.115E+01 -.428E-02 -.102E-02 -.622E-03
-.189E+03 -.175E+02 -.238E+02 0.191E+03 0.171E+02 0.239E+02 -.219E+01 0.386E+00 -.122E+00 -.399E-02 -.850E-03 -.487E-03
-.767E+02 -.292E+02 0.202E+02 0.760E+02 0.282E+02 -.267E+02 0.688E+00 0.102E+01 0.651E+01 -.475E-03 -.465E-03 -.935E-03
0.801E+02 -.504E+02 -.391E+02 -.815E+02 0.509E+02 0.397E+02 0.141E+01 -.499E+00 -.653E+00 0.298E-02 -.414E-03 -.207E-02
0.129E+03 -.920E+01 -.142E+02 -.132E+03 0.944E+01 0.139E+02 0.214E+01 -.250E+00 0.307E+00 0.302E-02 -.833E-03 -.285E-02
-.291E+02 -.888E+01 -.347E+02 0.288E+02 0.109E+02 0.386E+02 0.262E+00 -.201E+01 -.386E+01 0.164E-02 0.162E-02 -.987E-03
0.492E+02 0.286E+02 0.868E+01 -.501E+02 -.289E+02 -.770E+01 0.844E+00 0.282E+00 -.981E+00 0.388E-03 0.285E-04 -.423E-03
-.509E+02 -.620E+02 0.586E+02 0.515E+02 0.630E+02 -.582E+02 -.615E+00 -.994E+00 -.468E+00 -.617E-03 -.853E-03 -.220E-03
-.393E+02 -.488E+02 0.127E+02 0.385E+02 0.495E+02 -.866E+01 0.772E+00 -.715E+00 -.409E+01 -.132E-02 -.118E-02 -.105E-02
-.102E+03 -.788E+02 0.988E+02 0.104E+03 0.806E+02 -.989E+02 -.244E+01 -.184E+01 0.127E+00 -.419E-03 -.405E-03 0.248E-03
-.198E+02 -.179E+02 0.914E+02 0.206E+02 0.179E+02 -.920E+02 -.792E+00 0.647E-01 0.609E+00 -.434E-03 -.459E-03 0.848E-03
0.113E+03 0.447E+02 0.794E+02 -.114E+03 -.454E+02 -.797E+02 0.886E+00 0.697E+00 0.317E+00 0.203E-03 -.111E-03 0.103E-02
0.139E+03 0.827E+02 0.267E+02 -.141E+03 -.850E+02 -.264E+02 0.258E+01 0.226E+01 -.261E+00 0.521E-03 0.951E-04 0.195E-03
0.737E+02 0.297E+02 0.620E+02 -.725E+02 -.309E+02 -.656E+02 -.122E+01 0.116E+01 0.360E+01 0.329E-03 0.183E-04 0.261E-02
-.184E+02 -.443E+02 0.117E+02 0.175E+02 0.477E+02 -.162E+02 0.985E+00 -.342E+01 0.449E+01 -.235E-02 -.845E-03 0.938E-03
0.376E+02 -.154E+02 -.692E+02 -.393E+02 0.171E+02 0.749E+02 0.171E+01 -.175E+01 -.571E+01 -.441E-03 -.129E-02 0.502E-03
0.160E+03 0.222E+02 0.439E+01 -.163E+03 -.229E+02 -.591E+01 0.245E+01 0.746E+00 0.153E+01 0.349E-02 -.397E-03 0.100E-03
0.156E+03 0.156E+02 -.282E+02 -.158E+03 -.163E+02 0.279E+02 0.153E+01 0.614E+00 0.246E+00 0.381E-02 0.779E-05 -.858E-03
-.152E+02 -.381E+02 -.258E+02 0.170E+02 0.363E+02 0.185E+02 -.175E+01 0.182E+01 0.728E+01 0.116E-02 -.861E-03 -.276E-02
-.151E+03 -.861E+02 -.125E+03 0.153E+03 0.868E+02 0.126E+03 -.172E+01 -.705E+00 -.872E+00 -.199E-02 -.116E-02 -.916E-03
-.144E+03 -.388E+02 -.994E+02 0.147E+03 0.385E+02 0.997E+02 -.227E+01 0.271E+00 -.341E+00 -.289E-02 -.174E-02 -.767E-03
0.245E+01 -.262E+02 -.152E+02 -.845E+01 0.297E+02 0.177E+02 0.601E+01 -.347E+01 -.246E+01 0.637E-03 0.139E-02 -.472E-03
0.374E+02 -.377E+02 0.104E+03 -.378E+02 0.383E+02 -.107E+03 0.478E+00 -.541E+00 0.261E+01 0.202E-02 0.107E-02 0.260E-04
0.970E+02 -.630E+02 0.128E+03 -.979E+02 0.639E+02 -.129E+03 0.895E+00 -.925E+00 0.110E+01 0.238E-02 0.972E-03 0.329E-03
0.305E+02 0.403E+02 0.478E+02 -.269E+02 -.442E+02 -.508E+02 -.364E+01 0.388E+01 0.306E+01 0.164E-02 0.109E-02 -.427E-03
-.173E+02 0.499E+02 -.115E+03 0.173E+02 -.497E+02 0.115E+03 0.396E-01 -.201E+00 -.932E+00 0.124E-02 0.108E-02 -.586E-03
-.763E+02 0.533E+02 -.943E+02 0.772E+02 -.540E+02 0.955E+02 -.992E+00 0.784E+00 -.114E+01 0.150E-02 0.784E-03 -.353E-03
0.554E+02 -.173E+01 0.405E+02 -.570E+02 0.442E+01 -.377E+02 0.167E+01 -.269E+01 -.281E+01 -.598E-03 0.269E-03 -.461E-03
0.827E+02 0.508E+02 0.436E+02 -.838E+02 -.513E+02 -.432E+02 0.111E+01 0.563E+00 -.402E+00 -.919E-03 0.913E-03 0.428E-03
-.301E+02 -.228E+02 0.201E+02 0.303E+02 0.238E+02 -.194E+02 -.154E+00 -.954E+00 -.671E+00 0.379E-03 0.603E-03 0.806E-04
0.390E+02 -.995E+01 0.208E+02 -.414E+02 0.117E+02 -.177E+02 0.243E+01 -.176E+01 -.307E+01 0.164E-02 0.529E-03 -.678E-03
-.117E+03 -.443E+02 -.403E+01 0.119E+03 0.464E+02 0.396E+01 -.266E+01 -.212E+01 0.722E-01 0.476E-03 0.469E-04 0.201E-03
-.792E+02 0.189E+02 -.184E+02 0.802E+02 -.187E+02 0.181E+02 -.108E+01 -.261E+00 0.346E+00 -.506E-03 -.894E-04 0.476E-03
0.582E+02 0.919E+02 0.596E+00 -.588E+02 -.927E+02 -.133E+01 0.564E+00 0.756E+00 0.743E+00 -.119E-02 0.222E-04 0.417E-03
0.139E+03 0.961E+02 0.388E+02 -.142E+03 -.978E+02 -.390E+02 0.240E+01 0.177E+01 0.191E+00 -.812E-03 0.755E-03 0.491E-03
-.677E+01 0.753E+02 0.297E+01 0.921E+01 -.776E+02 -.567E+01 -.245E+01 0.226E+01 0.270E+01 -.258E-02 -.461E-03 0.521E-03
-.524E+02 0.451E+02 -.428E+02 0.536E+02 -.480E+02 0.398E+02 -.120E+01 0.289E+01 0.293E+01 -.192E-02 -.199E-02 -.492E-03
-.179E+02 0.132E+01 -.745E+02 0.149E+02 0.401E+01 0.766E+02 0.300E+01 -.533E+01 -.211E+01 -.195E-02 -.407E-03 0.509E-04
0.775E+02 0.653E+02 0.539E+02 -.792E+02 -.670E+02 -.554E+02 0.179E+01 0.162E+01 0.149E+01 -.136E-02 -.233E-03 0.331E-03
0.720E+02 0.624E+02 0.146E+02 -.741E+02 -.632E+02 -.149E+02 0.208E+01 0.804E+00 0.335E+00 -.164E-02 -.607E-03 0.413E-03
-.747E+02 0.337E+02 -.647E+02 0.779E+02 -.403E+02 0.633E+02 -.327E+01 0.659E+01 0.136E+01 -.187E-02 -.119E-02 0.462E-04
-.144E+03 -.653E+02 -.145E+03 0.146E+03 0.664E+02 0.145E+03 -.171E+01 -.117E+01 -.870E+00 -.933E-03 -.637E-03 0.666E-04
-.154E+03 -.235E+02 -.147E+03 0.157E+03 0.236E+02 0.149E+03 -.257E+01 -.892E-01 -.147E+01 -.103E-02 -.665E-04 0.410E-03
-.467E+02 -.547E+02 0.327E+02 0.437E+02 0.546E+02 -.366E+02 0.300E+01 0.142E+00 0.390E+01 -.126E-02 -.866E-03 -.936E-03
0.185E+00 -.716E+02 -.471E+02 0.481E+00 0.728E+02 0.491E+02 -.665E+00 -.123E+01 -.203E+01 -.130E-02 -.980E-03 0.657E-03
0.118E+03 0.432E+00 0.121E+02 -.120E+03 -.150E+01 -.113E+02 0.202E+01 0.106E+01 -.784E+00 -.303E-03 -.445E-03 0.150E-03
-.213E+02 0.822E+01 0.830E+02 0.250E+02 -.117E+02 -.794E+02 -.368E+01 0.348E+01 -.362E+01 -.399E-03 -.657E-03 -.143E-03
-.833E+02 -.708E+02 0.156E+03 0.849E+02 0.714E+02 -.158E+03 -.159E+01 -.598E+00 0.141E+01 -.455E-03 -.911E-03 0.125E-03
-.134E+03 -.562E+02 0.688E+02 0.137E+03 0.561E+02 -.689E+02 -.320E+01 0.165E+00 0.141E+00 -.896E-03 -.834E-03 -.369E-03
0.407E+02 -.239E+02 0.553E+02 -.412E+02 0.283E+02 -.579E+02 0.550E+00 -.441E+01 0.250E+01 0.659E-03 -.315E-03 0.164E-03
0.920E+01 -.265E+02 -.194E+02 -.989E+01 0.280E+02 0.193E+02 0.693E+00 -.152E+01 0.550E-01 0.134E-03 0.141E-03 0.357E-03
-.760E+02 0.732E+01 0.111E+03 0.760E+02 -.644E+01 -.112E+03 -.788E-01 -.875E+00 0.139E+01 0.230E-03 -.372E-03 -.871E-03
-.153E+02 -.258E+02 0.961E+02 0.130E+02 0.298E+02 -.976E+02 0.230E+01 -.402E+01 0.156E+01 0.207E-03 -.116E-02 -.957E-03
-.131E+03 0.539E+02 0.166E+03 0.132E+03 -.545E+02 -.169E+03 -.872E+00 0.600E+00 0.297E+01 0.458E-03 -.399E-03 -.112E-02
-.105E+03 0.534E+02 0.799E+02 0.106E+03 -.541E+02 -.806E+02 -.516E+00 0.734E+00 0.705E+00 0.325E-03 -.104E-03 -.881E-03
-.452E+02 -.296E+01 -.803E+02 0.454E+02 0.266E+01 0.812E+02 -.212E+00 0.303E+00 -.839E+00 -.168E-03 0.596E-03 0.236E-03
0.233E+02 -.375E+02 -.136E+03 -.249E+02 0.384E+02 0.138E+03 0.160E+01 -.878E+00 -.268E+01 0.122E-03 0.278E-03 0.708E-03
-.179E+02 0.210E+02 -.453E+02 0.201E+02 -.246E+02 0.464E+02 -.227E+01 0.360E+01 -.111E+01 0.140E-02 -.963E-03 0.489E-04
-.278E+02 0.708E+02 0.372E+02 0.303E+02 -.738E+02 -.349E+02 -.253E+01 0.304E+01 -.235E+01 0.113E-02 -.768E-03 -.531E-04
0.405E+02 -.331E+02 0.622E+02 -.437E+02 0.380E+02 -.645E+02 0.315E+01 -.491E+01 0.233E+01 0.267E-02 -.165E-02 0.938E-03
0.656E+02 0.832E+02 0.157E+03 -.662E+02 -.848E+02 -.158E+03 0.612E+00 0.163E+01 0.112E+01 0.858E-03 -.333E-02 -.300E-02
0.833E+02 0.478E+02 0.161E+03 -.843E+02 -.486E+02 -.163E+03 0.995E+00 0.834E+00 0.174E+01 0.129E-02 -.437E-02 -.287E-02
0.185E+02 0.142E+02 0.298E+02 -.142E+02 -.197E+02 -.285E+02 -.430E+01 0.551E+01 -.134E+01 0.374E-02 -.275E-02 0.109E-02
-.900E+01 -.110E+03 -.659E+02 0.931E+01 0.112E+03 0.672E+02 -.320E+00 -.190E+01 -.127E+01 0.430E-02 0.106E-03 0.401E-02
-.450E+02 -.956E+02 -.714E+02 0.459E+02 0.963E+02 0.727E+02 -.912E+00 -.682E+00 -.136E+01 0.321E-02 0.114E-02 0.305E-02
0.634E+02 -.414E+01 0.321E+02 -.674E+02 0.603E+01 -.386E+02 0.407E+01 -.189E+01 0.648E+01 -.116E-02 0.164E-02 -.241E-02
0.112E+03 -.487E+02 -.871E+02 -.114E+03 0.497E+02 0.890E+02 0.187E+01 -.998E+00 -.189E+01 -.483E-02 0.368E-02 0.117E-03
0.108E+03 -.741E+02 -.425E+02 -.109E+03 0.748E+02 0.422E+02 0.966E+00 -.681E+00 0.343E+00 -.420E-02 0.246E-02 0.741E-03
0.452E+02 -.429E+02 0.294E+02 -.465E+02 0.437E+02 -.312E+02 0.130E+01 -.850E+00 0.182E+01 -.206E-02 0.680E-03 -.192E-02
-.268E+02 0.453E+02 0.579E+02 0.265E+02 -.451E+02 -.590E+02 0.318E+00 -.207E+00 0.110E+01 0.200E-02 -.141E-02 -.417E-02
-.608E+02 0.713E+02 0.533E+02 0.619E+02 -.717E+02 -.546E+02 -.106E+01 0.463E+00 0.123E+01 0.274E-02 -.123E-02 -.493E-02
0.108E+03 0.565E+01 0.643E+02 -.113E+03 -.548E+01 -.658E+02 0.496E+01 -.176E+00 0.150E+01 -.362E-03 0.844E-03 0.103E-02
-.130E+03 0.354E+02 -.826E+01 0.138E+03 -.365E+02 0.724E+01 -.826E+01 0.116E+01 0.101E+01 -.176E-02 -.129E-03 -.205E-03
-.411E+02 0.389E+02 0.495E+02 0.429E+02 -.405E+02 -.525E+02 -.176E+01 0.163E+01 0.302E+01 0.937E-03 -.366E-03 0.121E-02
0.829E+02 -.723E+02 -.121E+03 -.840E+02 0.748E+02 0.125E+03 0.109E+01 -.247E+01 -.470E+01 0.323E-02 0.203E-02 -.917E-03
-.968E+02 -.143E+02 0.731E+02 0.100E+03 0.133E+02 -.754E+02 -.358E+01 0.106E+01 0.235E+01 -.572E-03 -.654E-03 -.236E-02
0.696E+02 0.259E+01 -.750E+02 -.680E+02 -.410E+01 0.770E+02 -.168E+01 0.151E+01 -.202E+01 -.895E-03 -.828E-03 0.306E-02
0.309E+02 0.621E+02 0.117E+03 -.326E+02 -.639E+02 -.120E+03 0.173E+01 0.173E+01 0.351E+01 0.217E-02 0.608E-03 -.109E-02
-.424E+00 0.222E+02 -.135E+03 0.867E+00 -.227E+02 0.141E+03 -.445E+00 0.524E+00 -.544E+01 -.179E-02 -.833E-03 -.130E-03
0.115E+02 0.897E+02 0.833E+02 -.146E+02 -.966E+02 -.857E+02 0.307E+01 0.694E+01 0.238E+01 0.192E-03 -.995E-03 0.129E-03
0.660E+02 -.276E+02 0.686E+02 -.671E+02 0.282E+02 -.703E+02 0.112E+01 -.586E+00 0.177E+01 0.296E-02 -.294E-02 0.162E-02
0.133E+03 0.902E+01 0.202E+02 -.158E+03 -.241E+02 0.981E+01 0.246E+02 0.151E+02 -.300E+02 -.277E-02 -.887E-03 -.237E-03
0.622E+02 0.173E+03 -.167E+03 -.817E+02 -.223E+03 0.180E+03 0.195E+02 0.499E+02 -.122E+02 -.163E-02 -.243E-02 0.108E-02
0.721E+02 -.186E+03 0.237E+03 -.826E+02 0.227E+03 -.272E+03 0.104E+02 -.413E+02 0.349E+02 -.215E-03 0.204E-02 0.213E-02
-.259E+02 0.284E+03 -.140E+03 0.348E+02 -.327E+03 0.175E+03 -.889E+01 0.432E+02 -.347E+02 -.337E-02 -.489E-03 0.119E-02
-.170E+03 -.276E+03 0.231E+02 0.184E+03 0.329E+03 -.306E+02 -.140E+02 -.533E+02 0.754E+01 -.269E-02 0.951E-03 -.109E-02
-.642E+02 -.230E+02 0.104E+03 0.844E+02 0.353E+02 -.142E+03 -.202E+02 -.123E+02 0.374E+02 -.227E-02 -.144E-02 0.227E-02
-.102E+03 0.248E+03 -.120E+03 0.129E+03 -.296E+03 0.137E+03 -.273E+02 0.474E+02 -.163E+02 0.315E-03 -.696E-03 0.111E-02
0.157E+03 -.631E+02 0.177E+03 -.195E+03 0.796E+02 -.213E+03 0.380E+02 -.165E+02 0.363E+02 -.435E-04 0.465E-04 0.164E-03
-.116E+03 0.814E+02 -.250E+03 0.158E+03 -.990E+02 0.283E+03 -.420E+02 0.176E+02 -.325E+02 0.340E-02 -.240E-04 -.606E-03
0.180E+03 -.203E+03 -.100E+03 -.213E+03 0.247E+03 0.908E+02 0.328E+02 -.441E+02 0.928E+01 0.201E-02 0.838E-03 -.150E-02
-.156E+03 -.261E+02 -.142E+03 0.187E+03 0.184E+02 0.169E+03 -.312E+02 0.768E+01 -.278E+02 0.206E-02 -.475E-03 -.255E-02
-.235E+02 0.216E+03 0.986E+01 -.309E+01 -.262E+03 -.196E+02 0.266E+02 0.461E+02 0.976E+01 0.197E-02 0.182E-02 -.104E-02
-.246E+03 -.247E+03 0.180E+03 0.285E+03 0.282E+03 -.203E+03 -.390E+02 -.344E+02 0.227E+02 -.257E-02 -.115E-02 -.375E-04
0.345E+03 0.131E+03 0.821E+01 -.396E+03 -.151E+03 0.137E+01 0.502E+02 0.198E+02 -.956E+01 0.217E-02 0.246E-03 0.230E-02
-.251E+03 -.101E+03 -.262E+03 0.283E+03 0.105E+03 0.303E+03 -.315E+02 -.404E+01 -.408E+02 -.262E-02 -.154E-02 -.466E-04
-.213E+03 -.562E+02 -.194E+03 0.234E+03 0.823E+02 0.219E+03 -.211E+02 -.261E+02 -.249E+02 -.386E-02 -.399E-03 -.135E-03
0.241E+03 0.232E+03 0.158E+03 -.275E+03 -.276E+03 -.171E+03 0.337E+02 0.442E+02 0.132E+02 -.232E-02 0.110E-02 -.976E-04
-.112E+03 -.667E+02 0.195E+03 0.156E+03 0.920E+02 -.215E+03 -.441E+02 -.253E+02 0.198E+02 0.128E-02 0.452E-04 -.706E-04
0.218E+03 0.159E+03 0.151E+02 -.269E+03 -.178E+03 -.576E+01 0.506E+02 0.187E+02 -.936E+01 -.806E-03 0.100E-02 0.776E-03
-.283E+03 -.184E+03 -.186E+03 0.321E+03 0.222E+03 0.202E+03 -.384E+02 -.383E+02 -.156E+02 -.131E-02 -.110E-02 -.830E-03
0.113E+03 -.982E+02 -.961E+02 -.121E+03 0.126E+03 0.129E+03 0.823E+01 -.278E+02 -.330E+02 0.750E-03 0.140E-02 0.270E-02
0.217E+03 0.523E+02 -.136E+03 -.243E+03 -.627E+02 0.181E+03 0.254E+02 0.104E+02 -.455E+02 0.145E-02 0.109E-03 -.118E-03
-.226E+03 0.104E+03 0.314E+03 0.260E+03 -.130E+03 -.351E+03 -.340E+02 0.258E+02 0.372E+02 -.728E-03 -.151E-02 -.174E-02
0.879E+02 -.139E+03 -.273E+03 -.112E+03 0.166E+03 0.314E+03 0.240E+02 -.269E+02 -.412E+02 0.221E-02 -.735E-03 -.268E-03
-.105E+02 0.827E+02 0.275E+03 0.174E+02 -.821E+02 -.331E+03 -.694E+01 -.517E+00 0.559E+02 0.277E-02 -.567E-03 -.202E-02
-.105E+02 -.422E+02 0.224E+01 0.107E+02 0.478E+02 -.451E+01 -.211E+00 -.555E+01 0.227E+01 -.523E-03 0.275E-03 0.404E-04
-.426E+01 0.564E+02 -.475E+02 0.374E+01 -.617E+02 0.499E+02 0.518E+00 0.535E+01 -.246E+01 -.453E-03 0.183E-03 -.152E-03
-.425E+02 -.139E+02 0.546E+02 0.459E+02 0.153E+02 -.592E+02 -.339E+01 -.144E+01 0.457E+01 -.818E-04 -.303E-03 -.198E-03
-.243E+02 -.424E+02 0.186E+02 0.281E+02 0.468E+02 -.182E+02 -.385E+01 -.439E+01 -.440E+00 -.436E-03 -.565E-03 0.252E-03
0.607E+02 0.203E+02 -.200E+02 -.644E+02 -.214E+02 0.244E+02 0.361E+01 0.110E+01 -.438E+01 -.333E-03 -.178E-03 0.372E-04
0.565E+02 0.468E+02 -.275E+01 -.604E+02 -.511E+02 0.220E+01 0.393E+01 0.427E+01 0.545E+00 -.352E-03 -.239E-03 -.262E-03
-.347E+02 0.258E+02 0.195E+02 0.383E+02 -.301E+02 -.213E+02 -.361E+01 0.431E+01 0.181E+01 0.461E-04 -.191E-03 0.220E-03
-.640E+02 -.486E+01 -.146E+01 0.699E+02 0.505E+01 0.204E+01 -.584E+01 -.193E+00 -.587E+00 0.270E-03 0.119E-04 0.276E-03
0.288E+02 -.350E+02 -.116E+02 -.322E+02 0.392E+02 0.139E+02 0.335E+01 -.421E+01 -.229E+01 -.361E-03 -.866E-04 0.142E-04
0.440E+02 0.113E+01 0.174E+02 -.498E+02 -.195E+01 -.175E+02 0.578E+01 0.827E+00 0.300E-01 -.424E-03 -.145E-04 0.946E-04
0.398E+02 -.228E+02 0.240E+01 -.439E+02 0.261E+02 -.496E+01 0.415E+01 -.335E+01 0.256E+01 -.563E-04 0.256E-03 0.365E-05
-.236E+02 0.309E+02 -.250E+02 0.279E+02 -.342E+02 0.275E+02 -.426E+01 0.330E+01 -.253E+01 0.523E-03 -.873E-04 -.339E-04
-.220E+01 0.380E+02 -.616E+02 0.231E+01 -.425E+02 0.655E+02 -.109E+00 0.451E+01 -.395E+01 0.252E-03 0.229E-03 -.363E-03
-.429E+02 0.233E+02 -.558E+02 0.470E+02 -.236E+02 0.600E+02 -.406E+01 0.246E+00 -.417E+01 -.133E-03 0.561E-03 -.694E-03
0.321E+02 -.248E+02 0.331E+02 -.324E+02 0.295E+02 -.368E+02 0.259E+00 -.470E+01 0.370E+01 0.523E-03 -.182E-03 0.568E-03
0.403E+02 -.270E+02 0.350E+02 -.446E+02 0.276E+02 -.390E+02 0.435E+01 -.574E+00 0.396E+01 0.359E-03 -.271E-03 0.389E-03
-.561E+02 0.214E+01 0.158E+02 0.604E+02 -.352E+01 -.195E+02 -.434E+01 0.138E+01 0.370E+01 -.107E-02 -.657E-04 0.884E-04
-.710E+02 -.913E+01 -.116E+02 0.766E+02 0.933E+01 0.133E+02 -.561E+01 -.209E+00 -.167E+01 -.938E-03 -.172E-03 -.133E-03
0.452E+02 -.287E+02 -.232E+02 -.495E+02 0.303E+02 0.268E+02 0.432E+01 -.158E+01 -.356E+01 0.800E-03 0.286E-04 -.354E-03
0.751E+02 -.191E+01 0.980E+01 -.807E+02 0.154E+01 -.115E+02 0.559E+01 0.374E+00 0.167E+01 0.104E-02 -.209E-03 -.575E-03
-.519E+02 -.366E+02 0.301E+02 0.566E+02 0.402E+02 -.304E+02 -.470E+01 -.361E+01 0.264E+00 -.198E-03 0.243E-04 0.531E-04
0.484E+02 0.328E+02 -.623E+01 -.531E+02 -.364E+02 0.646E+01 0.468E+01 0.361E+01 -.245E+00 0.254E-03 0.514E-04 0.216E-03
0.653E+02 0.181E+02 0.124E+02 -.695E+02 -.203E+02 -.161E+02 0.417E+01 0.219E+01 0.375E+01 0.813E-03 -.391E-04 0.999E-04
0.652E+02 0.122E+02 -.873E+01 -.708E+02 -.125E+02 0.103E+02 0.557E+01 0.223E+00 -.155E+01 0.115E-02 0.132E-03 -.304E-03
-.621E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.533E+02 -.402E+01 -.168E+01 -.384E+01 -.347E-03 -.186E-03 -.175E-03
-.711E+02 -.814E+01 -.315E+02 0.769E+02 0.788E+01 0.301E+02 -.576E+01 0.259E+00 0.132E+01 -.766E-03 -.245E-03 -.538E-04
0.121E+02 -.689E+01 0.422E+02 -.113E+02 0.717E+01 -.481E+02 -.714E+00 -.277E+00 0.589E+01 0.679E-03 0.877E-04 0.846E-04
0.484E+02 -.341E+02 0.471E+02 -.523E+02 0.370E+02 -.504E+02 0.386E+01 -.284E+01 0.329E+01 0.546E-03 0.214E-03 0.810E-04
-.192E+01 0.146E+02 -.593E+02 0.148E+01 -.144E+02 0.650E+02 0.439E+00 -.229E+00 -.569E+01 0.269E-03 0.844E-04 0.749E-04
-.376E+02 0.287E+02 -.380E+02 0.416E+02 -.313E+02 0.412E+02 -.400E+01 0.267E+01 -.317E+01 0.298E-03 0.392E-04 0.523E-04
-.403E+02 -.250E+02 -.961E+01 0.450E+02 0.286E+02 0.971E+01 -.473E+01 -.359E+01 -.103E+00 0.163E-03 -.114E-03 0.421E-04
0.557E+02 0.317E+02 0.183E+02 -.605E+02 -.351E+02 -.184E+02 0.487E+01 0.336E+01 0.106E+00 -.105E-03 0.208E-03 0.129E-03
0.414E+02 0.310E+02 0.388E+02 -.447E+02 -.354E+02 -.413E+02 0.322E+01 0.444E+01 0.245E+01 -.316E-04 0.375E-04 0.225E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.272E-01 0.823E+00 -.195E-03 0.219E-04 0.357E-03
-.458E+02 -.329E+02 -.479E+02 0.486E+02 0.371E+02 0.507E+02 -.283E+01 -.425E+01 -.280E+01 -.217E-03 -.237E-03 -.215E-03
-.680E+02 -.665E+01 -.524E+02 0.737E+02 0.597E+01 0.540E+02 -.576E+01 0.691E+00 -.153E+01 -.126E-03 0.112E-03 0.177E-03
0.587E+01 -.262E+02 -.578E+02 -.755E+01 0.278E+02 0.630E+02 0.168E+01 -.166E+01 -.519E+01 -.590E-03 -.163E-03 0.345E-03
0.732E+02 0.113E+02 -.380E+00 -.789E+02 -.121E+02 0.154E+01 0.572E+01 0.810E+00 -.116E+01 -.277E-04 -.186E-03 0.177E-03
-.337E+02 -.271E+02 0.654E+02 0.352E+02 0.296E+02 -.706E+02 -.151E+01 -.248E+01 0.516E+01 -.954E-04 -.995E-04 0.352E-04
-.409E+02 -.188E+02 0.141E+02 0.466E+02 0.199E+02 -.151E+02 -.576E+01 -.112E+01 0.995E+00 -.408E-03 -.500E-04 0.513E-04
-.404E+02 0.216E+02 0.635E+02 0.427E+02 -.230E+02 -.688E+02 -.230E+01 0.135E+01 0.526E+01 0.771E-04 -.650E-04 -.156E-03
0.241E+02 -.178E+02 -.569E+02 -.265E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 0.865E-04 0.111E-03 0.906E-04
0.229E+02 0.499E+02 0.552E+02 -.229E+02 -.549E+02 -.582E+02 0.701E-01 0.503E+01 0.301E+01 0.260E-03 -.638E-03 -.601E-03
0.382E+02 0.217E+02 0.614E+02 -.417E+02 -.224E+02 -.660E+02 0.354E+01 0.630E+00 0.462E+01 0.638E-04 -.105E-02 -.776E-03
-.214E+00 -.461E+02 -.373E+02 0.120E+00 0.512E+02 0.402E+02 0.938E-01 -.506E+01 -.295E+01 0.775E-03 0.316E-03 0.841E-03
-.277E+02 -.339E+02 -.467E+02 0.310E+02 0.343E+02 0.515E+02 -.335E+01 -.496E+00 -.476E+01 0.510E-03 0.564E-04 0.287E-03
0.378E+02 -.163E+02 -.445E+02 -.399E+02 0.177E+02 0.499E+02 0.208E+01 -.139E+01 -.534E+01 -.107E-02 0.638E-03 0.481E-03
0.438E+02 -.295E+02 -.179E+02 -.486E+02 0.327E+02 0.184E+02 0.482E+01 -.311E+01 -.434E+00 -.683E-03 0.301E-03 0.542E-04
-.141E+02 0.263E+02 0.246E+02 0.162E+02 -.278E+02 -.297E+02 -.220E+01 0.153E+01 0.508E+01 0.564E-03 -.224E-03 -.851E-03
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.484E+00 0.116E-02 -.444E-03 -.959E-03
0.557E+02 0.261E+01 0.320E+02 -.612E+02 -.448E+01 -.363E+02 0.555E+01 0.186E+01 0.434E+01 -.236E-03 0.130E-03 0.126E-03
0.934E+01 -.177E+02 0.172E+02 -.123E+02 0.195E+02 -.221E+02 0.293E+01 -.180E+01 0.486E+01 -.605E-03 0.231E-03 -.879E-03
-----------------------------------------------------------------------------------------------
0.857E+01 0.507E+01 0.606E+02 0.858E-12 0.981E-12 -.988E-12 -.858E+01 -.509E+01 -.605E+02 -.939E-03 -.243E-01 -.982E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61115 6.01396 11.89228 0.002208 0.002422 0.000190
0.30220 6.71670 12.49480 -0.004256 0.002198 -0.003747
0.38689 7.99138 11.91634 -0.004745 -0.000488 -0.002721
12.77927 8.10355 10.88368 -0.003243 0.000493 -0.007373
1.30743 8.93771 12.35197 -0.001877 -0.008264 -0.000771
2.11982 8.52448 13.40087 0.008334 0.000286 0.009024
2.04624 7.20865 0.49344 0.005324 0.005560 0.008074
1.14182 6.25307 0.04612 0.001492 0.000895 0.003353
2.89301 7.18333 1.71356 0.004727 -0.005846 0.012358
3.01309 9.32393 0.77049 -0.006113 -0.002815 0.000876
3.65377 9.08396 3.13949 -0.000632 -0.003377 -0.006382
4.59253 10.10446 3.27495 0.001226 0.000139 0.005108
4.68201 10.82231 4.46889 -0.000152 0.006266 0.014619
3.82506 10.49844 5.51899 0.000235 0.003929 0.007813
2.89153 9.46148 5.39176 0.005215 0.007564 -0.001474
2.80599 8.75423 4.20637 0.008067 0.008978 0.002809
4.47131 12.30263 7.04094 0.000408 -0.002523 0.002574
5.85971 12.40425 7.07804 -0.002771 -0.004788 -0.000437
6.43960 0.05795 7.62984 -0.001400 -0.000414 -0.000790
5.62780 1.06238 8.15872 -0.001218 0.003841 0.001992
4.23538 0.96784 8.07893 0.004023 -0.004952 -0.001766
3.66255 13.32096 7.53318 0.003792 0.002571 0.004225
7.17924 2.08441 9.85987 -0.001553 0.002254 0.004978
7.30141 3.45590 10.42653 -0.003355 -0.005882 -0.000011
6.34328 4.27004 9.81442 0.003135 -0.006281 -0.000008
5.65586 3.47184 8.77725 0.003730 -0.001497 -0.003641
6.13978 5.60105 10.16492 0.005169 0.004587 0.004220
7.01373 6.08443 11.13050 0.004991 0.010000 0.003649
7.99224 5.27810 11.71760 -0.000752 0.006470 -0.000132
8.16064 3.93294 11.40997 -0.001712 0.002527 0.002766
8.84605 6.13217 12.57037 -0.000063 0.003852 0.002538
7.20668 7.47783 11.61472 -0.000983 -0.001971 -0.004276
9.26547 8.59017 12.56722 0.004625 0.002406 -0.002951
10.26221 8.49711 0.07666 0.010037 0.009059 0.004574
11.25211 9.47009 0.11387 0.003985 0.006524 0.001069
11.22693 10.56015 12.67759 0.011213 0.004540 0.003511
10.19787 10.66405 11.74171 0.007351 -0.000981 0.000148
9.21953 9.67686 11.67934 0.004153 0.008196 -0.003853
12.58179 11.96834 0.46314 -0.000458 0.002364 -0.001938
0.45058 12.10124 0.83905 0.005447 -0.003606 -0.003597
0.76948 12.50304 2.14204 0.002075 0.000289 0.000619
13.20976 12.80625 3.03301 -0.003581 0.004347 0.003776
11.87605 12.78104 2.60235 -0.006045 0.000381 -0.006753
11.55659 12.34836 1.33155 0.002277 -0.004390 -0.003814
12.55426 12.33681 5.32840 -0.001884 0.001921 0.008834
12.60773 13.05654 6.60594 0.000427 -0.007578 0.003420
0.19331 0.50301 6.50582 0.001484 -0.005117 0.007325
0.67778 0.54815 5.08117 0.006302 -0.002666 -0.004643
0.61635 1.19140 7.64065 0.000663 -0.002749 0.003792
13.32014 0.98784 8.79223 -0.005308 -0.002383 -0.004516
12.15402 0.22754 8.76715 -0.003094 0.007001 -0.002574
11.78523 12.91723 7.71206 -0.002630 -0.003263 0.001527
11.45663 0.33647 10.05998 -0.001464 0.002799 0.001701
0.05175 1.51104 10.20923 0.004581 -0.017275 -0.008642
11.92030 1.49756 12.22133 0.003081 0.005461 0.005480
10.56975 1.51307 12.61827 -0.000791 -0.000034 0.000030
10.20288 1.93126 0.41469 0.002196 0.000039 -0.004456
11.17308 2.39976 1.30203 -0.003843 0.000575 -0.001764
12.51926 2.36038 0.93024 -0.002408 -0.000190 -0.000363
12.89360 1.91826 13.14716 -0.000924 0.000296 0.010854
9.77819 3.39895 3.06466 0.006172 -0.004949 -0.003583
8.82442 4.04147 2.26798 -0.002810 -0.001537 -0.008423
7.76216 4.72547 2.86613 -0.001044 -0.001305 -0.008341
7.64045 4.76896 4.25307 -0.000442 -0.005468 -0.000092
8.58890 4.10849 5.04732 0.005788 -0.003228 -0.005861
9.64683 3.42379 4.46174 -0.003535 0.001910 -0.003047
5.40497 5.39526 5.41898 0.002016 0.004811 -0.000215
5.13061 6.53573 6.36790 0.002740 0.003472 -0.001963
6.24169 7.38763 6.36116 0.003649 -0.001643 -0.003740
7.18628 6.89798 5.33470 -0.003319 0.005883 0.000105
6.38972 8.46748 7.22861 0.004574 -0.003589 -0.007334
5.32017 8.67688 8.08661 -0.003499 -0.009541 -0.007718
4.16491 7.89352 8.04482 -0.004857 -0.001125 0.005096
4.03752 6.79108 7.19684 -0.003650 -0.004485 -0.007489
3.16430 8.51667 8.95693 -0.006518 0.000098 0.004838
5.12308 9.77672 9.06036 -0.016011 -0.000887 0.000122
3.06063 10.80464 10.03226 0.001368 -0.001164 0.003298
1.69701 10.96147 9.76111 0.006488 -0.007515 0.003453
1.02947 12.12922 10.12072 -0.000407 -0.007154 -0.001335
1.73468 13.20517 10.66722 0.001140 -0.001647 -0.003398
3.06547 13.00587 11.05021 -0.002022 0.006111 0.002808
3.72128 11.80950 10.75981 -0.005264 0.002016 0.004665
1.50071 3.66264 10.05824 0.002222 -0.005931 0.002153
0.10159 3.08502 10.21763 -0.000849 -0.001038 -0.014677
12.57257 3.60951 9.23296 -0.001977 -0.002612 0.002137
12.96729 4.31627 8.14867 0.005281 0.001739 0.002548
0.90457 4.54095 7.86665 -0.001392 0.004766 -0.006385
1.86390 4.20108 8.75720 0.003390 0.001835 -0.007936
11.08372 5.88185 7.94426 0.000510 0.001582 -0.002164
10.87537 7.00845 7.03104 -0.001774 0.002764 0.005313
11.51555 6.72333 5.81608 -0.002216 0.003030 0.002000
12.29909 5.47532 5.99792 -0.000303 0.005300 0.000226
11.38944 7.55222 4.70416 -0.003824 0.002996 -0.000699
10.63479 8.70007 4.92555 0.002164 -0.003558 -0.006850
10.11566 9.03089 6.17922 -0.000284 -0.004308 -0.001249
10.19453 8.19150 7.27772 0.001154 -0.001005 0.005098
9.33765 10.27874 6.05893 -0.000205 -0.004283 0.002235
10.10009 9.68556 3.95047 -0.000359 0.000503 -0.008187
8.61525 11.71255 4.17924 0.004832 -0.000538 0.001486
7.81787 11.60129 3.03616 -0.000174 0.000466 0.001383
7.02386 12.67316 2.62792 0.000463 -0.001643 0.003666
7.03100 0.38945 3.34110 0.003158 -0.007595 -0.004523
7.87280 0.51359 4.45173 -0.007321 0.009109 -0.000138
8.66538 12.92277 4.88298 0.004650 0.001985 0.004266
5.58074 1.74349 1.94565 0.005076 0.000150 -0.001801
4.39262 2.47185 2.05128 0.006178 0.002738 0.010716
3.74715 2.87768 0.88629 -0.000378 0.001958 0.004061
4.26654 2.58386 13.10117 0.002068 -0.006428 0.003050
5.45086 1.85193 13.01976 -0.007883 0.002735 0.006106
6.12823 1.42216 0.70146 -0.002722 0.004143 -0.003957
12.06950 6.90574 10.97617 0.001355 -0.004012 -0.001337
3.39185 8.50254 1.86801 -0.006719 -0.004803 -0.006107
6.18682 2.17153 8.84881 0.002334 -0.003927 0.005005
8.40793 7.46932 12.36846 0.002357 -0.005125 -0.004068
13.38873 13.02746 4.43093 0.001465 0.005095 0.006812
12.28298 1.07484 10.90740 -0.012902 -0.001482 -0.001663
6.71804 5.64662 4.91352 -0.002085 0.003379 0.001778
3.76558 9.68303 9.49512 -0.004190 0.003049 -0.000729
12.04519 5.04240 7.34433 -0.003749 0.002688 0.003038
9.31059 10.59419 4.69679 -0.001283 0.000915 0.002924
3.78873 11.13008 6.73750 0.006673 0.000076 -0.007192
12.19114 4.88947 12.13348 0.003265 -0.002482 0.005937
12.53511 9.00924 10.09887 -0.003642 -0.003562 -0.001743
3.09119 6.25649 2.48417 -0.001940 -0.002135 0.004040
3.32131 10.49645 0.62622 -0.001001 -0.005655 -0.000946
12.25745 11.50446 12.67806 -0.004817 -0.003780 0.003105
7.75568 1.06795 10.20652 -0.004278 0.005720 0.005193
4.79988 3.84642 7.98714 0.008315 0.008534 -0.000641
9.76547 5.77147 13.28766 0.000019 -0.001232 -0.001930
6.49401 8.44772 11.40369 0.003993 0.001294 -0.006592
10.92416 2.78299 2.61255 0.003812 -0.001566 -0.000478
11.94323 11.30288 5.09291 0.000319 -0.000207 -0.007838
1.51171 1.27772 4.57713 0.000898 0.002060 0.000075
10.34236 13.35217 10.33808 -0.000134 -0.004868 0.009353
2.26620 3.74050 11.02569 -0.000643 -0.002316 -0.005806
1.23491 1.02247 10.84667 -0.003102 0.013157 0.004415
4.70365 4.44929 5.12685 -0.000042 -0.000052 -0.001378
8.18312 7.45661 4.89783 0.000914 -0.007514 -0.002819
2.02609 8.11584 9.17190 -0.002198 -0.004120 -0.001396
5.93462 10.61829 9.39868 -0.001717 -0.005985 -0.004884
6.20496 1.46233 3.14835 0.000934 0.003978 -0.005614
10.53802 5.67878 9.02739 -0.004112 -0.005613 0.011874
13.04567 4.91208 5.21679 -0.007902 -0.001429 0.006581
8.78124 10.89370 6.96556 0.003523 -0.001655 -0.003169
10.24018 9.70649 2.74251 -0.005001 0.003506 -0.006427
1.34786 9.94537 11.94438 -0.004079 -0.003077 -0.006212
1.04786 5.26720 0.50146 0.000290 -0.007206 0.010711
5.22881 10.36462 2.43182 0.007287 0.009445 0.005545
5.39711 11.63781 4.56164 -0.006195 -0.002210 -0.001561
2.21546 9.25011 6.22076 -0.004708 0.004099 -0.004285
2.06468 7.96330 4.09555 -0.009884 0.005700 0.000829
6.50456 11.60087 6.72899 -0.000456 -0.001233 0.002135
7.52263 0.11314 7.72694 0.003378 -0.002761 -0.008985
3.61119 1.74622 8.51091 -0.007938 0.004989 0.000179
2.58512 13.17654 7.52388 0.006312 0.004347 0.001530
5.37855 6.21950 9.69253 -0.000090 0.006196 -0.004952
8.93685 3.32390 11.87293 0.003336 0.000115 0.005863
10.28017 7.68464 0.79503 0.002145 0.010440 0.006564
12.02313 9.42423 0.88153 -0.001745 0.003223 -0.002250
10.15785 11.51406 11.06298 0.004913 -0.009375 0.000743
8.42322 9.76376 10.94102 0.004413 0.002539 -0.005302
1.24834 11.84158 0.14331 0.001835 -0.003598 0.000097
1.81165 12.53948 2.46062 0.004540 -0.005955 -0.001898
11.07896 13.07864 3.28297 -0.003386 -0.001392 0.000938
10.51718 12.28019 1.01351 0.003946 -0.000570 0.002941
1.48226 1.85085 7.60877 0.004932 -0.003561 -0.001222
10.92202 12.24982 7.74658 0.000420 0.006450 -0.008069
9.80368 1.13712 11.94261 -0.002851 0.000417 -0.003546
9.15450 1.89460 0.70940 -0.002515 -0.001782 -0.006221
13.27725 2.68022 1.64725 -0.000227 -0.003370 -0.003030
0.48148 1.87606 12.89491 0.001445 -0.000299 0.003381
8.94668 4.07475 1.18880 0.001901 0.001001 -0.001862
7.04179 5.26199 2.24666 0.000522 -0.009162 -0.006651
8.50457 4.15585 6.13550 -0.000547 0.000833 -0.001371
10.39978 2.91934 5.06942 -0.002391 0.005961 0.000450
7.26449 9.11743 7.23874 -0.001091 -0.004011 -0.004004
3.14042 6.17635 7.17840 -0.004258 -0.003167 -0.002222
1.12201 10.16200 9.30091 -0.006311 0.007257 0.000496
13.43074 12.15392 9.96234 -0.009003 0.003151 -0.002474
3.59691 0.33459 11.53346 -0.002892 0.004627 0.003641
4.76178 11.68631 11.04830 -0.009869 0.008121 0.004301
13.24567 3.38383 11.22885 -0.002582 0.002005 0.002512
11.51698 3.44145 9.44206 0.001216 0.005995 -0.003913
1.17410 5.01814 6.92435 0.001274 -0.001401 -0.013498
2.91557 4.41951 8.57608 -0.004395 -0.007154 -0.007144
11.81853 7.30336 3.73284 -0.005524 0.004286 0.003197
9.74540 8.43467 8.24104 0.003073 -0.004548 0.002049
7.79331 10.66354 2.48176 0.000438 -0.005502 0.005625
6.36540 12.55821 1.76836 0.001711 0.002542 -0.001676
7.86132 1.44956 5.00624 0.000453 0.005611 -0.001359
9.29851 13.01716 5.76284 0.000963 -0.007272 0.005154
4.00734 2.72469 3.04007 0.006846 0.002613 0.005689
2.82949 3.46281 0.96430 -0.002702 -0.002186 0.000802
5.86553 1.57062 12.05176 -0.000988 -0.006001 -0.002654
7.06573 0.87356 0.62205 -0.001663 -0.002448 0.005024
11.28909 6.64972 10.36244 0.007752 -0.000579 0.003509
3.74352 2.90303 12.20210 -0.000533 -0.001704 0.000929
-----------------------------------------------------------------------------------
total drift: -0.014039 -0.043416 0.033823
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4960828467 eV
energy without entropy= -1428.5450924831 energy(sigma->0) = -1428.51241939
d Force = 0.3613936E-03[ 0.248E-03, 0.475E-03] d Energy = 0.3834746E-03-0.221E-04
d Force = 0.7735730E-01[ 0.773E-01, 0.774E-01] d Ewald = 0.7735743E-01-0.127E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000383 1 .order -0.000361 -0.000475 -0.000248
(g-gl).g = 0.131E-02 g.g = 0.163E-02 gl.gl = 0.193E-02
g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho = 0.246E-03
gamma = 0.67940
trial = 0.26394
opt step = 0.55306 (harmonic = 0.55306) maximal distance =0.00246445
next E = -1428.496197 (d E = -0.00050)
--------------------------------------------------------------------------------------------------------
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 2.244
3 0.700 1.498 0.037 2.234
4 0.696 1.442 0.092 2.230
5 0.699 1.491 0.033 2.223
6 0.699 1.508 0.038 2.245
7 0.699 1.506 0.037 2.243
8 0.696 1.490 0.033 2.219
9 0.698 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 1.509 0.032 2.233
14 0.689 1.455 0.056 2.199
15 0.695 1.510 0.032 2.237
16 0.696 1.499 0.033 2.228
17 0.688 1.458 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 1.489 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 2.241
27 0.696 1.492 0.033 2.221
28 0.700 1.507 0.038 2.245
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 2.229
33 0.682 1.480 0.046 2.208
34 0.697 1.502 0.033 2.231
35 0.697 1.508 0.033 2.238
36 0.689 1.453 0.054 2.195
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 0.682 1.485 0.046 2.212
43 0.699 1.501 0.033 2.233
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 0.697 1.493 0.037 2.227
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 1.363 0.059 2.079
55 0.680 1.471 0.045 2.196
56 0.694 1.496 0.032 2.222
57 0.693 1.506 0.032 2.231
58 0.686 1.451 0.054 2.191
59 0.695 1.501 0.032 2.228
60 0.694 1.494 0.032 2.220
61 0.686 1.446 0.055 2.187
62 0.693 1.505 0.031 2.229
63 0.697 1.487 0.033 2.217
64 0.680 1.483 0.046 2.208
65 0.696 1.492 0.033 2.221
66 0.694 1.504 0.032 2.230
67 0.695 1.431 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 2.245
71 0.696 1.494 0.033 2.224
72 0.702 1.511 0.038 2.251
73 0.698 1.505 0.037 2.241
74 0.695 1.483 0.033 2.211
75 0.695 1.437 0.089 2.221
76 0.697 1.443 0.091 2.231
77 0.681 1.478 0.045 2.204
78 0.696 1.502 0.033 2.231
79 0.694 1.510 0.033 2.237
80 0.685 1.444 0.053 2.182
81 0.695 1.501 0.032 2.227
82 0.695 1.491 0.032 2.217
83 0.703 1.435 0.077 2.215
84 0.674 1.494 0.031 2.200
85 0.696 1.478 0.031 2.205
86 0.683 1.484 0.047 2.214
87 0.702 1.480 0.033 2.216
88 0.704 1.503 0.031 2.238
89 0.700 1.444 0.090 2.234
90 0.700 1.518 0.038 2.257
91 0.698 1.505 0.037 2.240
92 0.698 1.435 0.090 2.223
93 0.695 1.487 0.033 2.214
94 0.701 1.502 0.037 2.240
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 2.221
101 0.692 1.505 0.032 2.229
102 0.687 1.455 0.057 2.199
103 0.698 1.510 0.032 2.240
104 0.697 1.501 0.033 2.231
105 0.688 1.452 0.055 2.195
106 0.697 1.501 0.032 2.230
107 0.696 1.487 0.033 2.216
108 0.696 1.499 0.033 2.227
109 0.696 1.492 0.033 2.221
110 0.693 1.508 0.032 2.234
111 0.973 2.267 0.027 3.267
112 0.967 2.229 0.032 3.228
113 0.966 2.236 0.032 3.234
114 0.965 2.225 0.031 3.222
115 0.966 2.231 0.032 3.229
116 0.961 2.217 0.030 3.207
117 0.965 2.233 0.032 3.229
118 0.964 2.219 0.031 3.214
119 0.966 2.227 0.031 3.224
120 0.966 2.244 0.033 3.242
121 1.244 2.932 0.022 4.197
122 1.277 2.880 0.023 4.181
123 1.276 2.877 0.023 4.176
124 1.279 2.871 0.024 4.173
125 1.278 2.875 0.024 4.177
126 1.248 2.911 0.021 4.180
127 1.282 2.869 0.025 4.175
128 1.278 2.883 0.024 4.184
129 1.280 2.877 0.024 4.181
130 1.279 2.874 0.024 4.176
131 1.244 2.922 0.021 4.188
132 1.276 2.887 0.023 4.186
133 1.280 2.869 0.024 4.174
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 4.172
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 1.248 2.925 0.022 4.195
142 1.274 2.889 0.023 4.185
143 1.281 2.869 0.024 4.174
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 0.165
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 0.166 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 0.163 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 0.167
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 126.35 257.77 6.08 390.20
total amount of memory used by VASP MPI-rank0 226634. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25703. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 81844. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5403.980
User time (sec): 4079.889
System time (sec): 1324.091
Elapsed time (sec): 5444.329
Maximum memory used (kb): 599968.
Average memory used (kb): N/A
Minor page faults: 1633587
Major page faults: 0
Voluntary context switches: 91566