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 2025.10.18 22:20:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = 2
NSW = 2000
ISIF = 3
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 0.32 0.73 0.75 0.72
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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
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 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 F 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
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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06
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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-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 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-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 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06
0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06
1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06
1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
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 0.077 0.048 0.952- 111 1.08 5 1.42 4 1.44
2 0.928 0.025 0.761- 112 1.08 7 1.44 3 1.45
3 0.953 0.949 0.828- 113 1.11 2 1.45 8 1.54 4 1.61
4 0.023 0.965 0.921- 114 1.10 1 1.44 6 1.51 3 1.61
5 0.066 0.067 0.052- 171 1.24 1 1.42 196 1.43
6 0.974 0.934 0.011- 172 1.22 196 1.39 4 1.51
7 0.958 0.002 0.666- 173 1.24 197 1.43 2 1.44
8 0.995 0.872 0.765- 174 1.23 197 1.37 3 1.54
9 0.966 0.992 0.175- 10 1.39 196 1.39 12 1.40
10 0.946 0.078 0.217- 115 1.09 9 1.39 11 1.39
11 0.888 0.082 0.295- 10 1.39 14 1.41 21 1.51
12 0.935 0.905 0.215- 116 1.09 13 1.38 9 1.40
13 0.874 0.908 0.289- 117 1.08 12 1.38 14 1.39
14 0.847 0.995 0.325- 175 1.38 13 1.39 11 1.41
15 0.714 0.050 0.398- 175 1.36 18 1.38 16 1.42
16 0.710 0.101 0.486- 22 1.38 17 1.41 15 1.42
17 0.648 0.175 0.497- 118 1.10 20 1.38 16 1.41
18 0.652 0.070 0.321- 119 1.09 15 1.38 19 1.39
19 0.589 0.142 0.333- 120 1.09 18 1.39 20 1.41
20 0.588 0.195 0.419- 121 1.09 17 1.38 19 1.41
21 0.878 0.181 0.334- 207 1.36 208 1.36 206 1.38 11 1.51
22 0.767 0.075 0.565- 211 1.29 209 1.30 16 1.38
23 0.846 0.471 0.091- 27 1.45 26 1.48 24 1.55
24 0.856 0.574 0.130- 124 1.10 29 1.52 25 1.54 23 1.55
25 0.922 0.596 0.047- 125 1.10 30 1.49 26 1.53 24 1.54
26 0.897 0.498 0.004- 126 1.10 23 1.48 25 1.53 28 1.55
27 0.771 0.404 0.064- 176 1.23 198 1.44 23 1.45
28 0.818 0.496 0.925- 177 1.25 198 1.51 218 1.54 26 1.55
29 0.914 0.583 0.224- 178 1.23 199 1.39 24 1.52
30 0.016 0.591 0.096- 179 1.22 199 1.41 25 1.49
31 0.679 0.394 0.903- 198 1.34 34 1.43 32 1.49
32 0.597 0.343 0.940- 127 1.10 31 1.49 33 1.52 67 1.53
33 0.546 0.281 0.864- 43 1.34 36 1.46 32 1.52
34 0.673 0.420 0.803- 128 1.09 35 1.37 31 1.43
35 0.608 0.383 0.737- 129 1.09 34 1.37 36 1.43
36 0.537 0.318 0.765- 180 1.33 35 1.43 33 1.46
37 0.385 0.269 0.687- 40 1.39 180 1.40 38 1.41
38 0.349 0.217 0.607- 39 1.39 37 1.41 44 1.49
39 0.254 0.218 0.583- 130 1.09 42 1.38 38 1.39
40 0.324 0.306 0.750- 131 1.07 41 1.39 37 1.39
41 0.230 0.306 0.724- 132 1.08 40 1.39 42 1.39
42 0.194 0.268 0.638- 133 1.09 39 1.38 41 1.39
43 0.515 0.194 0.889- 213 1.32 214 1.33 33 1.34
44 0.401 0.143 0.556- 217 1.34 216 1.38 215 1.38 38 1.49
45 0.756 0.841 0.732- 135 1.10 49 1.50 48 1.54 46 1.60
46 0.667 0.854 0.794- 136 1.10 51 1.52 47 1.53 45 1.60
47 0.611 0.857 0.697- 137 1.09 52 1.51 48 1.52 46 1.53
48 0.693 0.828 0.640- 138 1.09 50 1.49 47 1.52 45 1.54
49 0.803 0.748 0.746- 181 1.21 200 1.46 45 1.50
50 0.695 0.724 0.616- 182 1.22 200 1.40 48 1.49
51 0.659 0.953 0.835- 183 1.22 201 1.39 46 1.52
52 0.603 0.963 0.678- 184 1.22 201 1.37 47 1.51
53 0.806 0.597 0.647- 54 1.38 200 1.40 56 1.41
54 0.894 0.576 0.684- 139 1.08 53 1.38 55 1.42
55 0.921 0.481 0.704- 54 1.42 65 1.43 58 1.46
56 0.755 0.524 0.598- 140 1.09 57 1.39 53 1.41
57 0.784 0.431 0.609- 141 1.09 56 1.39 58 1.40
58 0.854 0.406 0.677- 185 1.37 57 1.40 55 1.46
59 0.841 0.268 0.794- 60 1.38 62 1.39 185 1.40
60 0.925 0.243 0.837- 59 1.38 61 1.40 66 1.49
61 0.927 0.201 0.929- 142 1.08 64 1.39 60 1.40
62 0.760 0.233 0.831- 143 1.08 59 1.39 63 1.40
63 0.761 0.179 0.917- 144 1.11 64 1.39 62 1.40
64 0.845 0.168 0.969- 145 1.08 63 1.39 61 1.39
65 0.006 0.493 0.758- 220 1.30 219 1.32 55 1.43
66 0.007 0.242 0.775- 222 1.35 223 1.37 221 1.38 60 1.49
67 0.555 0.441 0.954- 71 1.41 70 1.51 32 1.53
68 0.481 0.427 0.119- 148 1.08 73 1.40 69 1.50
69 0.549 0.509 0.122- 149 1.10 68 1.50 74 1.50 70 1.56
70 0.584 0.525 0.017- 150 1.11 67 1.51 72 1.56 69 1.56
71 0.498 0.477 0.877- 186 1.24 202 1.41 67 1.41
72 0.535 0.610 0.964- 187 1.22 202 1.40 70 1.56
73 0.516 0.349 0.172- 188 1.23 68 1.40 203 1.52
74 0.622 0.475 0.194- 203 1.30 189 1.31 69 1.50
75 0.465 0.627 0.791- 78 1.40 76 1.40 202 1.42
76 0.452 0.579 0.703- 151 1.08 77 1.39 75 1.40
77 0.413 0.621 0.620- 76 1.39 80 1.40 87 1.52
78 0.447 0.725 0.791- 152 1.09 79 1.40 75 1.40
79 0.413 0.769 0.706- 153 1.09 78 1.40 80 1.40
80 0.392 0.717 0.621- 190 1.37 77 1.40 79 1.40
81 0.275 0.730 0.495- 190 1.38 84 1.39 82 1.40
82 0.264 0.748 0.396- 83 1.40 81 1.40 88 1.50
83 0.179 0.726 0.348- 154 1.09 82 1.40 86 1.40
84 0.204 0.687 0.546- 155 1.08 85 1.39 81 1.39
85 0.121 0.660 0.497- 156 1.09 84 1.39 86 1.39
86 0.108 0.681 0.399- 157 1.09 85 1.39 83 1.40
87 0.397 0.549 0.539- 226 1.35 225 1.37 224 1.38 77 1.52
88 0.340 0.796 0.342- 228 1.35 227 1.37 229 1.38 82 1.50
89 0.213 0.397 0.180- 159 1.10 93 1.50 92 1.53 90 1.55
90 0.300 0.345 0.220- 160 1.10 95 1.51 91 1.54 89 1.55
91 0.293 0.279 0.132- 161 1.09 96 1.51 90 1.54 92 1.57
92 0.202 0.329 0.095- 162 1.09 94 1.51 89 1.53 91 1.57
93 0.243 0.492 0.139- 191 1.21 204 1.43 89 1.50
94 0.215 0.391 0.006- 192 1.21 204 1.44 92 1.51
95 0.296 0.282 0.309- 193 1.20 205 1.40 90 1.51
96 0.289 0.179 0.173- 194 1.21 205 1.41 91 1.51
97 0.259 0.564 0.973- 98 1.39 100 1.41 204 1.44
98 0.252 0.655 0.012- 163 1.08 97 1.39 99 1.40
99 0.238 0.737 0.955- 98 1.40 102 1.41 109 1.49
100 0.262 0.557 0.872- 164 1.09 101 1.39 97 1.41
101 0.253 0.640 0.817- 165 1.09 100 1.39 102 1.39
102 0.241 0.730 0.854- 101 1.39 195 1.40 99 1.41
103 0.251 0.890 0.776- 195 1.38 106 1.39 104 1.43
104 0.211 0.953 0.705- 105 1.39 103 1.43 110 1.52
105 0.210 0.049 0.731- 166 1.08 104 1.39 108 1.39
106 0.314 0.927 0.846- 167 1.09 103 1.39 107 1.39
107 0.317 0.024 0.866- 168 1.09 108 1.39 106 1.39
108 0.259 0.084 0.812- 169 1.08 107 1.39 105 1.39
109 0.215 0.820 0.016- 230 1.33 232 1.35 231 1.42 99 1.49
110 0.188 0.931 0.599- 233 1.35 234 1.36 235 1.38 104 1.52
111 0.132 0.084 0.913- 1 1.08
112 0.897 0.090 0.781- 2 1.08
113 0.894 0.913 0.865- 3 1.11
114 0.072 0.909 0.906- 4 1.10
115 0.977 0.143 0.188- 10 1.09
116 0.953 0.838 0.183- 12 1.09
117 0.842 0.843 0.316- 13 1.08
118 0.641 0.203 0.571- 17 1.10
119 0.653 0.029 0.255- 18 1.09
120 0.539 0.158 0.274- 19 1.09
121 0.535 0.247 0.427- 20 1.09
122 0.017 0.874 0.618- 197 1.02
123 0.741 0.505 0.263- 189 0.98
124 0.792 0.615 0.130- 24 1.10
125 0.912 0.659 0.000- 25 1.10
126 0.954 0.454 0.980- 26 1.10
127 0.613 0.302 0.007- 32 1.10
128 0.726 0.470 0.777- 34 1.09
129 0.609 0.404 0.661- 35 1.09
130 0.227 0.172 0.524- 39 1.09
131 0.346 0.335 0.819- 40 1.07
132 0.185 0.334 0.777- 41 1.08
133 0.121 0.270 0.617- 42 1.09
134 0.061 0.595 0.246- 199 1.02
135 0.807 0.901 0.736- 45 1.10
136 0.652 0.798 0.848- 46 1.10
137 0.546 0.818 0.682- 47 1.09
138 0.701 0.870 0.574- 48 1.09
139 0.936 0.634 0.715- 54 1.08
140 0.690 0.538 0.559- 56 1.09
141 0.743 0.371 0.579- 57 1.09
142 0.994 0.186 0.964- 61 1.08
143 0.695 0.237 0.789- 62 1.08
144 0.698 0.145 0.945- 63 1.11
145 0.847 0.132 0.039- 64 1.08
146 0.623 0.091 0.752- 201 1.12
147 0.437 0.352 0.986- 212 0.97
148 0.410 0.436 0.095- 68 1.08
149 0.524 0.578 0.146- 69 1.10
150 0.658 0.547 0.016- 70 1.11
151 0.467 0.504 0.695- 76 1.08
152 0.460 0.765 0.858- 78 1.09
153 0.399 0.845 0.706- 79 1.09
154 0.167 0.748 0.272- 83 1.09
155 0.208 0.686 0.625- 84 1.08
156 0.064 0.632 0.538- 85 1.09
157 0.040 0.668 0.365- 86 1.09
158 0.654 0.343 0.252- 203 1.02
159 0.155 0.406 0.229- 89 1.10
160 0.362 0.393 0.229- 90 1.10
161 0.350 0.282 0.083- 91 1.09
162 0.141 0.282 0.088- 92 1.09
163 0.248 0.657 0.090- 98 1.08
164 0.272 0.491 0.832- 100 1.09
165 0.256 0.637 0.738- 101 1.09
166 0.172 0.097 0.683- 105 1.08
167 0.350 0.876 0.894- 106 1.09
168 0.360 0.049 0.928- 107 1.09
169 0.255 0.158 0.832- 108 1.08
170 0.296 0.131 0.320- 205 1.02
171 0.097 0.133 0.103- 5 1.24
172 0.914 0.872 0.016- 6 1.22
173 0.962 0.048 0.590- 7 1.24
174 0.034 0.799 0.792- 8 1.23
175 0.781 0.984 0.393- 15 1.36 14 1.38
176 0.732 0.340 0.109- 27 1.23
177 0.784 0.570 0.889- 28 1.25
178 0.887 0.577 0.307- 29 1.23
179 0.088 0.577 0.058- 30 1.22
180 0.480 0.290 0.691- 36 1.33 37 1.40
181 0.857 0.725 0.812- 49 1.21
182 0.637 0.678 0.568- 50 1.22
183 0.681 0.977 0.918- 51 1.22
184 0.589 0.996 0.597- 52 1.22
185 0.842 0.312 0.702- 58 1.37 59 1.40
186 0.453 0.429 0.814- 71 1.24
187 0.531 0.690 0.997- 72 1.22
188 0.492 0.266 0.187- 73 1.23
189 0.691 0.532 0.221- 123 0.98 74 1.31
190 0.358 0.763 0.540- 80 1.37 81 1.38
191 0.263 0.562 0.187- 93 1.21
192 0.201 0.367 0.923- 94 1.21
193 0.301 0.307 0.392- 95 1.20
194 0.292 0.104 0.130- 96 1.21
195 0.224 0.795 0.777- 103 1.38 102 1.40
196 0.008 0.992 0.087- 6 1.39 9 1.39 5 1.43
197 0.982 0.903 0.671- 122 1.02 8 1.37 7 1.43
198 0.750 0.423 0.963- 31 1.34 27 1.44 28 1.51
199 0.006 0.596 0.197- 134 1.02 29 1.39 30 1.41
200 0.774 0.688 0.664- 53 1.40 50 1.40 49 1.46
201 0.623 0.012 0.762- 146 1.12 52 1.37 51 1.39
202 0.498 0.577 0.875- 72 1.40 71 1.41 75 1.42
203 0.606 0.388 0.220- 158 1.02 74 1.30 73 1.52
204 0.249 0.483 0.037- 93 1.43 97 1.44 94 1.44
205 0.290 0.188 0.274- 170 1.02 95 1.40 96 1.41
206 0.803 0.229 0.294- 21 1.38
207 0.953 0.237 0.312- 21 1.36
208 0.873 0.184 0.432- 21 1.36
209 0.801 0.990 0.573- 22 1.30
210 0.624 0.179 0.704-
211 0.789 0.129 0.637- 22 1.29
212 0.388 0.312 0.957- 147 0.97
213 0.469 0.136 0.830- 43 1.32
214 0.525 0.157 0.978- 43 1.33
215 0.397 0.152 0.456- 44 1.38
216 0.360 0.055 0.574- 44 1.38
217 0.489 0.139 0.586- 44 1.34
218 0.861 0.429 0.853- 28 1.54
219 0.066 0.556 0.723- 65 1.32
220 0.035 0.469 0.845- 65 1.30
221 0.986 0.211 0.682- 66 1.38
222 0.074 0.187 0.814- 66 1.35
223 0.050 0.329 0.761- 66 1.37
224 0.335 0.481 0.570- 87 1.38
225 0.478 0.505 0.521- 87 1.37
226 0.364 0.582 0.452- 87 1.35
227 0.349 0.890 0.366- 88 1.37
228 0.320 0.795 0.245- 88 1.35
229 0.425 0.754 0.357- 88 1.38
230 0.282 0.845 0.081- 109 1.33
231 0.135 0.796 0.069- 109 1.42
232 0.192 0.899 0.965- 109 1.35
233 0.266 0.907 0.555- 110 1.35
234 0.151 0.005 0.548- 110 1.36
235 0.127 0.855 0.580- 110 1.38
LATTYP: Found a triclinic cell.
ALAT = 14.4582713922
B/A-ratio = 1.4113215340
C/A-ratio = 1.6539252538
COS(alpha) = 0.0023967072
COS(beta) = 0.5634593724
COS(gamma) = 0.7261288115
Lattice vectors:
A1 = ( -14.4535514800, 0.1837425900, 0.3204682900)
A2 = ( -14.6324313800, 14.2168581300, 0.3846177700)
A3 = ( -13.9555492400, -13.9148024100, -13.5442871500)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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 : 2797.2123
direct lattice vectors reciprocal lattice vectors
14.453551480 -0.183742590 -0.320468290 0.069233679 0.000875221 0.001596796
-0.178879900 14.033115540 0.064149480 0.000899035 0.071272923 -0.000317120
-0.319122340 0.065429460 13.800605960 0.001603518 -0.000310975 0.072499140
length of vectors
14.458271392 14.034402194 13.804450186 0.069257621 0.071279298 0.072517538
position of ions in fractional coordinates (direct lattice)
0.077048000 0.048168280 0.951763190
0.928469200 0.024826670 0.760661570
0.952980900 0.948605210 0.828336490
0.022931230 0.964915920 0.921318120
0.066207280 0.067116540 0.051520690
0.974360810 0.933687680 0.011330590
0.958445540 0.001771150 0.665948150
0.994562160 0.872286970 0.765424460
0.965549290 0.991735260 0.175416940
0.946385650 0.078250050 0.217387610
0.888292670 0.081695310 0.295003160
0.934586190 0.905127320 0.214628290
0.874433330 0.908100230 0.289015390
0.846792820 0.994689150 0.324678410
0.713549630 0.050075120 0.397729170
0.710488540 0.100704840 0.486140720
0.647730950 0.174854420 0.496692440
0.651713510 0.069768610 0.321347870
0.588796630 0.142016500 0.333124070
0.588293080 0.195231380 0.418806620
0.878486300 0.181221780 0.333847940
0.767173270 0.074705150 0.564603600
0.846144300 0.470537510 0.091374510
0.855586420 0.573982330 0.129874500
0.921906180 0.595642650 0.047378390
0.897414550 0.497691630 0.004334580
0.770953090 0.404260160 0.064173950
0.817950790 0.495937620 0.924900810
0.914317520 0.583376610 0.223602290
0.015970380 0.591087280 0.096469830
0.679470590 0.394159020 0.903108570
0.596718950 0.342602890 0.940460880
0.546216970 0.281344440 0.864128100
0.673402920 0.419844300 0.802720900
0.608212020 0.383133960 0.737037320
0.536729760 0.317972410 0.764911460
0.384959740 0.268808120 0.686805780
0.348715530 0.216513340 0.606567840
0.253986660 0.217567300 0.582607930
0.323549680 0.305921440 0.750068330
0.229736860 0.306010490 0.724468620
0.194421890 0.267690240 0.637602510
0.515259280 0.194416310 0.889498040
0.400508250 0.142822650 0.555624960
0.755727100 0.840955830 0.731843620
0.666622370 0.853873380 0.794105190
0.611138370 0.856966760 0.697038870
0.692953510 0.827951780 0.639693810
0.803110840 0.747679840 0.746140390
0.695189970 0.724371170 0.615936770
0.658822650 0.953338760 0.834912800
0.602755300 0.962734040 0.678237590
0.806307720 0.596955630 0.647156870
0.893732300 0.576303120 0.683525130
0.920567910 0.481297070 0.704310560
0.755020570 0.524252070 0.598025940
0.784253420 0.431225550 0.608955760
0.853927880 0.405564870 0.677409170
0.841385970 0.268325380 0.793580820
0.925321620 0.242873910 0.836964230
0.926793010 0.200691110 0.929365810
0.759592620 0.232692680 0.830981570
0.761419890 0.178582830 0.916898450
0.844893850 0.167984310 0.968986330
0.006477410 0.493380650 0.758241490
0.007296710 0.242230860 0.774978080
0.554960070 0.440589940 0.954494310
0.481401310 0.426952480 0.118804480
0.549432570 0.509478040 0.121768360
0.584088920 0.525004100 0.016971560
0.498232790 0.476525570 0.877022440
0.534935380 0.609600590 0.964229000
0.516324190 0.349455390 0.171619500
0.622335940 0.475490320 0.193835790
0.465368900 0.627337590 0.790997140
0.451850330 0.578634260 0.703246260
0.413347120 0.620650260 0.620185830
0.447176650 0.724779620 0.791362440
0.412682630 0.768509910 0.706239730
0.392069720 0.717077870 0.621102410
0.275048250 0.730222930 0.495476100
0.263986360 0.747546980 0.395563660
0.178712780 0.726472690 0.348149940
0.203710630 0.687227360 0.546239100
0.121297360 0.660312260 0.497187090
0.108277780 0.681105680 0.398698900
0.397460840 0.549346270 0.538941590
0.339813720 0.795683600 0.341810690
0.213027990 0.397378280 0.180303640
0.300424810 0.345344890 0.220284670
0.293233020 0.279085790 0.132149260
0.202219040 0.329278290 0.094652330
0.243041560 0.491913030 0.138975740
0.215268630 0.390613220 0.005832010
0.296494700 0.281737050 0.309106560
0.289228870 0.178606450 0.173100700
0.258727300 0.564315640 0.973271260
0.251659310 0.654970280 0.012020140
0.238489460 0.737283650 0.955491490
0.261650330 0.556950340 0.871706850
0.253449680 0.639661450 0.816711670
0.240570430 0.730173770 0.853522210
0.250711010 0.889769280 0.776034610
0.210674480 0.953268030 0.704837340
0.210368550 0.048903300 0.730501780
0.313827710 0.926795800 0.845977420
0.316941600 0.024084290 0.865889350
0.259066520 0.084139440 0.812390860
0.214802260 0.820050470 0.015823000
0.187599260 0.930790140 0.599135670
0.131600990 0.083633510 0.912851710
0.896819570 0.090078570 0.780737360
0.894298080 0.913246520 0.865454900
0.072127970 0.908990960 0.905613890
0.977209500 0.143041480 0.188119460
0.953009230 0.837936880 0.183296470
0.841501870 0.843468070 0.315736130
0.641443400 0.202526870 0.570650630
0.652758200 0.028839610 0.254979600
0.538693290 0.158366770 0.274200570
0.534750690 0.247390940 0.426667550
0.017407320 0.874031910 0.617755410
0.741056650 0.505393700 0.263455060
0.791589800 0.615004920 0.130015920
0.911841270 0.658686100 0.000233970
0.953822200 0.454137530 0.979666050
0.612821940 0.301689770 0.006821070
0.725591290 0.469879750 0.777059800
0.609137440 0.403581890 0.661066820
0.227471700 0.172214360 0.523655600
0.346357450 0.334901790 0.818945390
0.185058700 0.333911480 0.777376350
0.121057380 0.270328310 0.616968420
0.061170110 0.594790210 0.246400280
0.806653790 0.900670260 0.735857910
0.652149230 0.798003680 0.848102890
0.546259130 0.817953500 0.681754240
0.700728890 0.870347380 0.573565840
0.936008760 0.634244460 0.714553150
0.689710230 0.538136500 0.559158460
0.742975600 0.371381050 0.578580530
0.993642010 0.186441590 0.964144380
0.695080490 0.236972090 0.788770560
0.697939680 0.145281650 0.945313340
0.847333680 0.131907620 0.038666260
0.623004440 0.091474640 0.752410520
0.436795410 0.352404380 0.985731790
0.410299630 0.435653190 0.094540720
0.524265340 0.578378200 0.146056770
0.658075070 0.546619610 0.015928830
0.467234430 0.504280280 0.695032720
0.460034360 0.765019220 0.858140570
0.399137920 0.844571740 0.706420250
0.167493980 0.748369080 0.272358920
0.208300460 0.685649960 0.624881800
0.063853330 0.631629020 0.538440120
0.039685200 0.667923800 0.365011120
0.653576040 0.343097400 0.251859530
0.155319990 0.406451000 0.228557080
0.361604250 0.392756160 0.229474780
0.349543430 0.282194730 0.082591430
0.140846830 0.282485390 0.087662610
0.247983200 0.657346270 0.090016170
0.272176120 0.491474430 0.832356420
0.256414570 0.637171300 0.738317530
0.171596080 0.097279880 0.683424830
0.350155850 0.875869030 0.893534880
0.359788490 0.048917690 0.927994980
0.254579770 0.158371570 0.832262430
0.296177660 0.130868520 0.320029970
0.097157640 0.133423830 0.103230280
0.913855480 0.871656900 0.015881160
0.961890910 0.048490130 0.589633760
0.033797780 0.799286950 0.791929200
0.780571920 0.984203810 0.392955930
0.731759700 0.339560910 0.109065500
0.784457090 0.570356830 0.889136370
0.886777850 0.577117180 0.306731360
0.088188640 0.576887130 0.057646430
0.480128530 0.289851140 0.691249090
0.856581320 0.725268140 0.811602150
0.637471300 0.678018710 0.567979600
0.680535110 0.977334130 0.917805380
0.589336960 0.995988640 0.596959720
0.841796890 0.311777330 0.702047600
0.453412210 0.429449280 0.814299460
0.530550120 0.689787280 0.996802060
0.492115240 0.265848100 0.186758080
0.691275950 0.532300080 0.221487290
0.357658890 0.762613650 0.539700390
0.263256060 0.561723660 0.186977020
0.200991830 0.366837690 0.922584450
0.300694710 0.307183360 0.391883900
0.291716560 0.103957150 0.130211470
0.224351970 0.794702600 0.777283580
0.007715570 0.991614920 0.086887460
0.982139630 0.903460590 0.671483610
0.750446660 0.422653210 0.962662840
0.005720440 0.595598450 0.197487930
0.774238430 0.688187560 0.663638010
0.622766150 0.012475380 0.761984480
0.497646980 0.576788830 0.875249460
0.605851730 0.387664420 0.220110230
0.248785460 0.483233240 0.036603440
0.290293660 0.188113880 0.274436380
0.803185480 0.228678630 0.294232390
0.952787460 0.237466060 0.312140390
0.872654610 0.184040310 0.431902160
0.801315650 0.990065200 0.572742110
0.623727610 0.178708950 0.703947990
0.788724210 0.129167460 0.637027330
0.387996760 0.311815270 0.956690840
0.468900680 0.135971370 0.830099620
0.525436710 0.157188860 0.978117860
0.396631620 0.151761940 0.455690470
0.360463390 0.054505280 0.573767560
0.489342310 0.139150420 0.586175870
0.860996460 0.428982370 0.852607590
0.066062800 0.555592490 0.723198440
0.035279510 0.468984440 0.845135980
0.986308900 0.211231180 0.681882040
0.074259280 0.186628920 0.813810590
0.049594630 0.329415030 0.761183820
0.335473110 0.480666300 0.569682550
0.478115680 0.505044950 0.520840710
0.363739050 0.582134060 0.452322750
0.349325780 0.890170610 0.366007350
0.320395850 0.794685370 0.245421700
0.424587930 0.754087450 0.356609080
0.282000890 0.845051010 0.080813560
0.135489960 0.796262320 0.068596960
0.192237850 0.899367060 0.965340310
0.265796050 0.907472290 0.555430150
0.151319020 0.005420120 0.548016640
0.127135350 0.854585040 0.580020590
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
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
----------------------------------------------------------------------------------------
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)
0.069233679 0.000875221 0.001596796 1.000000000 -0.000000000 0.000000000
0.000899035 0.071272923 -0.000317120 -0.000000000 1.000000000 -0.000000000
0.001603518 -0.000310975 0.072499140 0.000000000 -0.000000000 1.000000000
Length of vectors
0.069257621 0.071279298 0.072517538
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= 573
number of dos NEDOS = 301 number of ions NIONS = 235
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 829440
max r-space proj IRMAX = 6129 max aug-charges IRDMAX= 4046
dimension x,y,z NGX = 96 NGY = 96 NGZ = 90
dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 180
support grid NGXF= 192 NGYF= 192 NGZF= 180
ions per type = 110 60 25 10 30
NGX,Y,Z is equivalent to a cutoff of 11.04, 11.37, 10.84 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.08, 22.74, 21.68 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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. 23.58 22.89 22.51*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 = -0.00025 -0.00025 -0.00025 -0.00025
ROPT = -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 2000 number of steps for IOM
NBLOCK = 1; KBLOCK = 2000 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 = 3 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= -0.478E-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 1.00 16.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.73 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 910.0000 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 = 0.44E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.90 80.33
Fermi-wavevector in a.u.,A,eV,Ry = 1.125935 2.127709 17.248522 1.267731
Thomas-Fermi vector in A = 2.262615
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 118
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 : 2797.21
direct lattice vectors reciprocal lattice vectors
14.453551480 -0.183742590 -0.320468290 0.069233679 0.000875221 0.001596796
-0.178879900 14.033115540 0.064149480 0.000899035 0.071272923 -0.000317120
-0.319122340 0.065429460 13.800605960 0.001603518 -0.000310975 0.072499140
length of vectors
14.458271392 14.034402194 13.804450186 0.069257621 0.071279298 0.072517538
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)
0.07704800 0.04816828 0.95176319
0.92846920 0.02482667 0.76066157
0.95298090 0.94860521 0.82833649
0.02293123 0.96491592 0.92131812
0.06620728 0.06711654 0.05152069
0.97436081 0.93368768 0.01133059
0.95844554 0.00177115 0.66594815
0.99456216 0.87228697 0.76542446
0.96554929 0.99173526 0.17541694
0.94638565 0.07825005 0.21738761
0.88829267 0.08169531 0.29500316
0.93458619 0.90512732 0.21462829
0.87443333 0.90810023 0.28901539
0.84679282 0.99468915 0.32467841
0.71354963 0.05007512 0.39772917
0.71048854 0.10070484 0.48614072
0.64773095 0.17485442 0.49669244
0.65171351 0.06976861 0.32134787
0.58879663 0.14201650 0.33312407
0.58829308 0.19523138 0.41880662
0.87848630 0.18122178 0.33384794
0.76717327 0.07470515 0.56460360
0.84614430 0.47053751 0.09137451
0.85558642 0.57398233 0.12987450
0.92190618 0.59564265 0.04737839
0.89741455 0.49769163 0.00433458
0.77095309 0.40426016 0.06417395
0.81795079 0.49593762 0.92490081
0.91431752 0.58337661 0.22360229
0.01597038 0.59108728 0.09646983
0.67947059 0.39415902 0.90310857
0.59671895 0.34260289 0.94046088
0.54621697 0.28134444 0.86412810
0.67340292 0.41984430 0.80272090
0.60821202 0.38313396 0.73703732
0.53672976 0.31797241 0.76491146
0.38495974 0.26880812 0.68680578
0.34871553 0.21651334 0.60656784
0.25398666 0.21756730 0.58260793
0.32354968 0.30592144 0.75006833
0.22973686 0.30601049 0.72446862
0.19442189 0.26769024 0.63760251
0.51525928 0.19441631 0.88949804
0.40050825 0.14282265 0.55562496
0.75572710 0.84095583 0.73184362
0.66662237 0.85387338 0.79410519
0.61113837 0.85696676 0.69703887
0.69295351 0.82795178 0.63969381
0.80311084 0.74767984 0.74614039
0.69518997 0.72437117 0.61593677
0.65882265 0.95333876 0.83491280
0.60275530 0.96273404 0.67823759
0.80630772 0.59695563 0.64715687
0.89373230 0.57630312 0.68352513
0.92056791 0.48129707 0.70431056
0.75502057 0.52425207 0.59802594
0.78425342 0.43122555 0.60895576
0.85392788 0.40556487 0.67740917
0.84138597 0.26832538 0.79358082
0.92532162 0.24287391 0.83696423
0.92679301 0.20069111 0.92936581
0.75959262 0.23269268 0.83098157
0.76141989 0.17858283 0.91689845
0.84489385 0.16798431 0.96898633
0.00647741 0.49338065 0.75824149
0.00729671 0.24223086 0.77497808
0.55496007 0.44058994 0.95449431
0.48140131 0.42695248 0.11880448
0.54943257 0.50947804 0.12176836
0.58408892 0.52500410 0.01697156
0.49823279 0.47652557 0.87702244
0.53493538 0.60960059 0.96422900
0.51632419 0.34945539 0.17161950
0.62233594 0.47549032 0.19383579
0.46536890 0.62733759 0.79099714
0.45185033 0.57863426 0.70324626
0.41334712 0.62065026 0.62018583
0.44717665 0.72477962 0.79136244
0.41268263 0.76850991 0.70623973
0.39206972 0.71707787 0.62110241
0.27504825 0.73022293 0.49547610
0.26398636 0.74754698 0.39556366
0.17871278 0.72647269 0.34814994
0.20371063 0.68722736 0.54623910
0.12129736 0.66031226 0.49718709
0.10827778 0.68110568 0.39869890
0.39746084 0.54934627 0.53894159
0.33981372 0.79568360 0.34181069
0.21302799 0.39737828 0.18030364
0.30042481 0.34534489 0.22028467
0.29323302 0.27908579 0.13214926
0.20221904 0.32927829 0.09465233
0.24304156 0.49191303 0.13897574
0.21526863 0.39061322 0.00583201
0.29649470 0.28173705 0.30910656
0.28922887 0.17860645 0.17310070
0.25872730 0.56431564 0.97327126
0.25165931 0.65497028 0.01202014
0.23848946 0.73728365 0.95549149
0.26165033 0.55695034 0.87170685
0.25344968 0.63966145 0.81671167
0.24057043 0.73017377 0.85352221
0.25071101 0.88976928 0.77603461
0.21067448 0.95326803 0.70483734
0.21036855 0.04890330 0.73050178
0.31382771 0.92679580 0.84597742
0.31694160 0.02408429 0.86588935
0.25906652 0.08413944 0.81239086
0.21480226 0.82005047 0.01582300
0.18759926 0.93079014 0.59913567
0.13160099 0.08363351 0.91285171
0.89681957 0.09007857 0.78073736
0.89429808 0.91324652 0.86545490
0.07212797 0.90899096 0.90561389
0.97720950 0.14304148 0.18811946
0.95300923 0.83793688 0.18329647
0.84150187 0.84346807 0.31573613
0.64144340 0.20252687 0.57065063
0.65275820 0.02883961 0.25497960
0.53869329 0.15836677 0.27420057
0.53475069 0.24739094 0.42666755
0.01740732 0.87403191 0.61775541
0.74105665 0.50539370 0.26345506
0.79158980 0.61500492 0.13001592
0.91184127 0.65868610 0.00023397
0.95382220 0.45413753 0.97966605
0.61282194 0.30168977 0.00682107
0.72559129 0.46987975 0.77705980
0.60913744 0.40358189 0.66106682
0.22747170 0.17221436 0.52365560
0.34635745 0.33490179 0.81894539
0.18505870 0.33391148 0.77737635
0.12105738 0.27032831 0.61696842
0.06117011 0.59479021 0.24640028
0.80665379 0.90067026 0.73585791
0.65214923 0.79800368 0.84810289
0.54625913 0.81795350 0.68175424
0.70072889 0.87034738 0.57356584
0.93600876 0.63424446 0.71455315
0.68971023 0.53813650 0.55915846
0.74297560 0.37138105 0.57858053
0.99364201 0.18644159 0.96414438
0.69508049 0.23697209 0.78877056
0.69793968 0.14528165 0.94531334
0.84733368 0.13190762 0.03866626
0.62300444 0.09147464 0.75241052
0.43679541 0.35240438 0.98573179
0.41029963 0.43565319 0.09454072
0.52426534 0.57837820 0.14605677
0.65807507 0.54661961 0.01592883
0.46723443 0.50428028 0.69503272
0.46003436 0.76501922 0.85814057
0.39913792 0.84457174 0.70642025
0.16749398 0.74836908 0.27235892
0.20830046 0.68564996 0.62488180
0.06385333 0.63162902 0.53844012
0.03968520 0.66792380 0.36501112
0.65357604 0.34309740 0.25185953
0.15531999 0.40645100 0.22855708
0.36160425 0.39275616 0.22947478
0.34954343 0.28219473 0.08259143
0.14084683 0.28248539 0.08766261
0.24798320 0.65734627 0.09001617
0.27217612 0.49147443 0.83235642
0.25641457 0.63717130 0.73831753
0.17159608 0.09727988 0.68342483
0.35015585 0.87586903 0.89353488
0.35978849 0.04891769 0.92799498
0.25457977 0.15837157 0.83226243
0.29617766 0.13086852 0.32002997
0.09715764 0.13342383 0.10323028
0.91385548 0.87165690 0.01588116
0.96189091 0.04849013 0.58963376
0.03379778 0.79928695 0.79192920
0.78057192 0.98420381 0.39295593
0.73175970 0.33956091 0.10906550
0.78445709 0.57035683 0.88913637
0.88677785 0.57711718 0.30673136
0.08818864 0.57688713 0.05764643
0.48012853 0.28985114 0.69124909
0.85658132 0.72526814 0.81160215
0.63747130 0.67801871 0.56797960
0.68053511 0.97733413 0.91780538
0.58933696 0.99598864 0.59695972
0.84179689 0.31177733 0.70204760
0.45341221 0.42944928 0.81429946
0.53055012 0.68978728 0.99680206
0.49211524 0.26584810 0.18675808
0.69127595 0.53230008 0.22148729
0.35765889 0.76261365 0.53970039
0.26325606 0.56172366 0.18697702
0.20099183 0.36683769 0.92258445
0.30069471 0.30718336 0.39188390
0.29171656 0.10395715 0.13021147
0.22435197 0.79470260 0.77728358
0.00771557 0.99161492 0.08688746
0.98213963 0.90346059 0.67148361
0.75044666 0.42265321 0.96266284
0.00572044 0.59559845 0.19748793
0.77423843 0.68818756 0.66363801
0.62276615 0.01247538 0.76198448
0.49764698 0.57678883 0.87524946
0.60585173 0.38766442 0.22011023
0.24878546 0.48323324 0.03660344
0.29029366 0.18811388 0.27443638
0.80318548 0.22867863 0.29423239
0.95278746 0.23746606 0.31214039
0.87265461 0.18404031 0.43190216
0.80131565 0.99006520 0.57274211
0.62372761 0.17870895 0.70394799
0.78872421 0.12916746 0.63702733
0.38799676 0.31181527 0.95669084
0.46890068 0.13597137 0.83009962
0.52543671 0.15718886 0.97811786
0.39663162 0.15176194 0.45569047
0.36046339 0.05450528 0.57376756
0.48934231 0.13915042 0.58617587
0.86099646 0.42898237 0.85260759
0.06606280 0.55559249 0.72319844
0.03527951 0.46898444 0.84513598
0.98630890 0.21123118 0.68188204
0.07425928 0.18662892 0.81381059
0.04959463 0.32941503 0.76118382
0.33547311 0.48066630 0.56968255
0.47811568 0.50504495 0.52084071
0.36373905 0.58213406 0.45232275
0.34932578 0.89017061 0.36600735
0.32039585 0.79468537 0.24542170
0.42458793 0.75408745 0.35660908
0.28200089 0.84505101 0.08081356
0.13548996 0.79626232 0.06859696
0.19223785 0.89936706 0.96534031
0.26579605 0.90747229 0.55543015
0.15131902 0.00542012 0.54801664
0.12713535 0.85458504 0.58002059
position of ions in cartesian coordinates (Angst):
0.80127200 0.72406739 13.11330728
13.17249229 0.22756587 10.20163828
13.33993141 13.19098094 11.18699787
-0.13517954 13.59684450 12.76929846
0.92848313 0.93306003 0.69410490
13.91234032 12.92425687 -0.09598716
13.64010620 -0.10767989 8.88345022
13.97465673 12.10824172 10.30055249
13.72223540 13.75120040 2.17505144
13.59526311 0.93842420 2.70181386
12.73022809 1.00252443 3.79179345
13.27768784 12.54407599 2.72055867
12.38399501 12.60171493 3.76661352
11.95762159 13.82423940 4.27319734
10.17744461 0.59762369 5.26344582
10.09593025 1.31446358 6.48780763
9.17222904 2.36723483 6.65829624
9.30454528 0.88034905 4.23041744
8.37849117 1.90654306 4.41773366
8.33435080 2.65901231 5.60377985
12.55829169 2.40353432 4.33740215
10.89483748 0.94432531 7.55080940
12.11646085 6.45361308 1.02004593
12.22214261 7.90605031 1.55497915
13.20315043 8.19242864 0.39661896
12.88041711 6.81955448 -0.19584642
11.05021682 5.53557148 0.66450646
11.43842407 6.86977329 12.53387848
13.03942451 8.03322248 2.83026063
0.09430940 8.29817362 1.36414205
9.46205391 5.46552129 12.27098183
8.26330122 4.75967710 12.80967832
7.56868565 3.90431515 11.76849429
9.40179589 5.82051237 10.88916335
8.48708370 5.31303263 10.00122681
7.45667201 4.41357120 10.40463455
5.29677598 3.74641924 9.37221245
4.80787863 3.01397023 8.27314070
3.44616764 3.04459861 7.97290463
4.38235520 4.28265762 10.26733475
3.03458029 4.29946971 9.94411299
2.55872919 3.76252247 8.75416714
7.12869066 2.69179084 12.12295940
5.58590617 1.96701057 7.54877294
10.53896280 11.71025520 9.91164573
9.22890325 11.91197475 10.80027702
8.45738509 11.95922829 9.47868229
9.66339471 11.53327274 8.65920526
11.23594891 10.39353148 10.08778123
9.72182939 10.07774873 8.32398235
9.08535462 13.31188708 11.37232698
8.32330022 13.44378292 9.22868465
11.34070456 8.27133738 8.71105529
12.59638862 7.96783426 9.18361767
12.99462007 6.63103252 9.45577464
10.62810708 7.25728895 8.04479070
11.06377821 5.94718086 8.18029303
12.05356677 5.57875828 9.10101700
11.85976805 3.66276619 10.69947160
13.06364443 3.29301877 11.26965754
13.06296948 2.70683809 12.54167780
10.67200221 3.18020442 11.23955097
10.68067392 2.42616039 12.42119928
11.87244255 2.26550050 13.11261294
-0.23660610 6.97208882 10.49376633
-0.18517968 3.44861933 10.70836773
7.63773080 6.14333178 13.02301637
6.84367224 5.91079287 1.51268874
7.81125755 7.05657728 1.53708419
8.34283059 7.26123162 0.08071457
6.83611498 6.65297490 11.97434217
7.31496375 8.51939408 13.17462022
7.34544010 4.82030609 2.22540495
8.84805155 6.57094355 2.50611488
6.36159041 8.76974731 10.80734725
6.20291438 8.08303030 9.59753991
5.66539687 8.67428576 8.46629001
6.08110079 10.14052917 10.82446951
5.60188179 10.75496987 9.66358404
5.34032141 10.03143509 8.49194388
3.68668434 10.22918340 6.79656960
3.55558611 10.46778912 5.42237370
2.34198058 10.18461731 4.79401120
2.64709382 9.64225076 7.51723306
1.47639754 9.27648143 6.86496985
1.31592863 9.56422612 5.51127940
5.47446541 7.67127185 7.34558720
4.66010387 11.12584613 4.65933781
2.95038911 5.54911017 2.44552238
4.21013244 4.80547702 2.96593900
4.14616393 3.87121020 1.74767119
2.83367636 4.58983709 1.26257775
3.38047008 6.86750841 1.87161828
3.03966225 5.44234802 0.03655614
4.13636151 3.91939455 4.18891397
4.09319496 2.46458717 2.30766338
3.32799102 7.93524797 13.38501981
3.51637388 9.14581955 0.12725239
3.01021578 10.36508327 13.15722960
3.40396816 7.82470747 11.98196019
3.28819448 8.98331054 11.23092730
3.07410568 10.25825534 11.74886877
3.21685267 12.49094435 10.68648117
2.64954461 13.38472766 9.72081955
2.79870541 0.69540833 10.01708789
4.10016953 13.00352087 11.63388266
4.30029890 0.33639663 11.84977299
3.47012836 1.18629122 11.13386104
2.95291550 11.46942996 0.20213549
2.35377834 13.06661673 8.26802539
1.59582996 1.20918540 12.56109785
12.69696384 1.15038225 10.49302492
12.48623590 12.70799953 11.71579216
0.59090349 12.80197601 12.53321702
14.03852745 1.84007117 2.29217392
13.56598390 11.59574966 2.27794633
11.91105266 11.70252359 4.14178329
9.05279985 2.76155986 7.68275421
9.34814573 0.30145327 3.31153473
7.67019904 2.14133908 3.62165905
7.54863421 3.40132580 5.73277009
-0.10188870 12.30261172 8.57588919
10.53642127 6.97332224 3.43077506
11.28978092 8.49349321 1.58007130
13.06144437 9.07588938 -0.24673291
13.39224887 6.26180569 13.24344805
8.80131047 4.12149221 -0.08290186
10.15534188 6.51139740 10.52150965
8.52104547 5.59484005 8.95380303
3.08985804 2.40917028 7.16491459
4.68484427 4.68965805 11.21242983
2.36694724 4.70267853 10.69037949
1.50446437 3.81167292 8.49308442
0.69909749 8.35164202 3.41902557
11.26307158 12.53913995 9.95455563
9.01247707 11.13414117 11.54653217
7.53150601 11.42267172 9.28603419
9.78929576 12.12245971 7.74682709
13.18716734 8.77519394 9.60199179
9.69406056 7.46158797 7.53021649
10.48756551 5.11297313 7.77048569
14.02062528 2.49686546 12.99930605
9.75227779 3.24934966 10.67796207
9.76004852 1.97236428 12.83154912
12.21104608 1.69791350 0.27053605
8.74815277 1.21843156 10.18993599
5.93563785 4.92956936 13.48632350
5.82218717 6.04436778 1.20117813
7.42742587 8.02967465 1.88476417
9.40865940 7.55090194 0.04400068
6.44119081 7.03624819 9.47448820
6.23843192 10.70722287 11.74450903
5.39244908 11.82485487 9.67529530
2.20009886 10.48899429 3.75304911
2.68861868 9.62441712 8.60097789
0.63809339 8.88722029 7.45085563
0.33763074 9.38964248 5.06750375
9.30474771 4.71111473 3.28837325
2.09928189 5.69018931 3.13052469
5.08297893 5.46016488 3.07620342
4.97530822 3.90124915 1.04589684
1.95723085 3.94400627 1.18278149
3.43792574 9.18494079 1.20497536
3.58037314 6.90136775 11.43132698
3.35651043 8.94269191 10.14793077
2.24467523 1.37832641 9.38292613
4.61917330 12.28529626 12.27529549
4.89532714 0.68107734 12.69473029
3.38565879 2.23012388 11.41430056
4.15528060 1.80301200 4.33008711
1.34746302 1.86125433 1.40206354
13.04746729 12.06518691 -0.01777573
13.70590057 0.54230669 7.83215826
0.09279928 11.26209153 10.96954556
10.98058113 13.69373237 5.23601756
10.48098064 4.63777816 1.29244687
10.95242228 7.91792083 12.05581516
12.61596981 7.95588248 3.98591622
1.15304927 8.08309151 0.80430101
6.66712086 4.02452253 9.40438414
11.99190594 10.07348383 10.97261989
8.91118535 9.43474687 7.67766786
9.36843161 13.65005099 12.51087595
8.14934656 13.90759611 8.11343422
11.88714491 4.26646795 9.43891344
6.21673573 5.99647940 11.12007069
7.22684259 9.64760017 13.63069746
7.00565940 3.65247405 2.43672136
9.82549320 7.35730348 2.86927357
4.86079447 10.67144060 7.38249536
3.64483540 7.84659548 2.53206524
2.54500856 5.17130913 12.69134540
4.16609863 4.28112991 5.33157782
4.15619108 1.41376161 1.71018008
2.85247787 11.16178764 10.70606647
-0.09359032 13.91971406 1.26023858
13.81950934 12.54184078 9.01009263
10.46380805 5.85623883 13.07194915
-0.08688273 8.36997230 2.76182722
10.85561037 9.55857644 8.95463468
8.75578474 0.11049602 10.31707104
6.81027866 8.05997245 11.95649354
8.61712170 5.34322052 2.86836676
3.49771176 6.73795035 0.45642096
4.07454579 2.60444073 3.70642584
11.47408054 3.08074572 3.81785941
13.62907373 3.17774420 4.01762168
12.44220759 2.45057424 5.69265948
11.22197943 13.78393774 7.71090409
8.75846615 2.43929695 9.52648799
11.17347086 1.70938002 8.54688809
5.24685224 4.36704395 13.09857544
6.48805424 1.87625789 11.31433246
7.25416935 2.17330206 13.34031695
5.56016737 2.08663030 6.17143221
5.01712422 0.73618772 7.80631941
6.86078124 1.90115407 7.94168994
12.09563421 5.91754310 11.51809832
0.62466897 7.83187354 9.99504664
0.15632055 6.63012728 11.68216779
14.00027766 2.82761978 9.10785499
0.78022102 2.65858779 11.21925368
0.41498205 4.66341038 10.51003626
4.58099790 6.72087905 7.78529039
6.65391530 7.03358225 7.06709486
5.00884271 8.13191540 6.16310481
4.77296339 12.45162866 4.99627936
4.41038513 11.10909906 3.33527012
5.88811049 10.52751417 4.83372874
3.89896233 11.81217047 1.07911334
1.79398497 11.15363412 0.95433919
2.30957931 12.64876128 13.31836903
3.50211817 12.72216694 7.63830731
2.01124334 0.08411385 7.51481646
1.49959171 12.00708086 8.01871395
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50783
maximum and minimum number of plane-waves per node : 50783 50783
maximum number of plane-waves: 50783
maximum index in each direction:
IXMAX= 23 IYMAX= 22 IZMAX= 22
IXMIN= -23 IYMIN= -22 IZMIN= -22
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
NGX is ok and might be reduce to 96
NGY is ok and might be reduce to 90
NGZ is ok and might be reduce to 90
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 564909. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 83608. kBytes
fftplans : 78341. kBytes
grid : 211845. kBytes
one-center: 721. kBytes
wavefun : 160394. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 45 NGZ = 45
(NGX =192 NGY =192 NGZ =180)
gives a total of 95175 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 910.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5915
Maximum index for augmentation-charges 1255 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.126
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1155
total energy-change (2. order) : 0.5672624E+04 (-0.4006246E+05)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -39342.41260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.81379914
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = 0.03909181
eigenvalues EBANDS = -3401.59250381
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5672.62426837 eV
energy without entropy = 5672.58517655 energy(sigma->0) = 5672.61123776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.6728366E+04 (-0.6504821E+04)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -39342.41260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.81379914
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = -0.03430657
eigenvalues EBANDS = -10129.88471968
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1055.74134589 eV
energy without entropy = -1055.70703932 energy(sigma->0) = -1055.72991037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) :-0.6082946E+03 (-0.6021950E+03)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -39342.41260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.81379914
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = 0.01996193
eigenvalues EBANDS = -10738.23358535
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1664.03594307 eV
energy without entropy = -1664.05590499 energy(sigma->0) = -1664.04259704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) :-0.1432654E+02 (-0.1427865E+02)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -39342.41260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.81379914
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = 0.01815209
eigenvalues EBANDS = -10752.55831236
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1678.36247991 eV
energy without entropy = -1678.38063200 energy(sigma->0) = -1678.36853061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4076561E+00 (-0.4072079E+00)
number of electron 909.9999954 magnetization
augmentation part 72.8182544 magnetization
Broyden mixing:
rms(total) = 0.67171E+01 rms(broyden)= 0.67043E+01
rms(prec ) = 0.76505E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -39342.41260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.81379914
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = 0.01809472
eigenvalues EBANDS = -10752.96591113
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1678.77013605 eV
energy without entropy = -1678.78823077 energy(sigma->0) = -1678.77616763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) : 0.9982879E+02 (-0.2669996E+02)
number of electron 909.9999952 magnetization
augmentation part 67.6795025 magnetization
Broyden mixing:
rms(total) = 0.36394E+01 rms(broyden)= 0.36363E+01
rms(prec ) = 0.40530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
1.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -40390.90371585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3677.26641186
PAW double counting = 53771.54536615 -54064.78802799
entropy T*S EENTRO = -0.10888360
eigenvalues EBANDS = -9652.82027606
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1578.94134291 eV
energy without entropy = -1578.83245931 energy(sigma->0) = -1578.90504838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1486059E+02 (-0.9394387E+01)
number of electron 909.9999953 magnetization
augmentation part 68.0786307 magnetization
Broyden mixing:
rms(total) = 0.20353E+01 rms(broyden)= 0.20342E+01
rms(prec ) = 0.23301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
0.8050 1.7717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -40825.08773520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3703.28139504
PAW double counting = 66729.34072180 -67020.96399297
entropy T*S EENTRO = -0.04593814
eigenvalues EBANDS = -9231.47298681
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1564.08075372 eV
energy without entropy = -1564.03481558 energy(sigma->0) = -1564.06544100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.4235698E+01 (-0.3454779E+01)
number of electron 909.9999952 magnetization
augmentation part 67.9328723 magnetization
Broyden mixing:
rms(total) = 0.10750E+01 rms(broyden)= 0.10739E+01
rms(prec ) = 0.12324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
2.1930 1.0221 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41081.10342376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3719.46688426
PAW double counting = 76075.04657830 -76367.26719614
entropy T*S EENTRO = -0.02846106
eigenvalues EBANDS = -8986.82721993
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.84505576 eV
energy without entropy = -1559.81659471 energy(sigma->0) = -1559.83556874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.4620234E+00 (-0.1412122E+01)
number of electron 909.9999952 magnetization
augmentation part 67.7643423 magnetization
Broyden mixing:
rms(total) = 0.84371E+00 rms(broyden)= 0.84173E+00
rms(prec ) = 0.11219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
2.2652 1.1265 0.7136 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41212.66289204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3728.55870667
PAW double counting = 82010.81386529 -82303.60141346
entropy T*S EENTRO = -0.04228157
eigenvalues EBANDS = -8863.31679976
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.38303232 eV
energy without entropy = -1559.34075075 energy(sigma->0) = -1559.36893846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) : 0.1267220E-01 (-0.1916949E+01)
number of electron 909.9999952 magnetization
augmentation part 67.6372256 magnetization
Broyden mixing:
rms(total) = 0.46100E+00 rms(broyden)= 0.45806E+00
rms(prec ) = 0.59244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
2.3506 1.3598 0.8557 0.6174 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41234.46829575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3729.83278209
PAW double counting = 83161.71276550 -83454.50557339
entropy T*S EENTRO = -0.05015077
eigenvalues EBANDS = -8842.75967037
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.37036012 eV
energy without entropy = -1559.32020935 energy(sigma->0) = -1559.35364320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1822309E+00 (-0.2165244E+00)
number of electron 909.9999952 magnetization
augmentation part 67.6078058 magnetization
Broyden mixing:
rms(total) = 0.29553E+00 rms(broyden)= 0.29490E+00
rms(prec ) = 0.40924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
2.3554 1.3877 0.8533 0.5393 0.5393 0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41247.18429447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.56834852
PAW double counting = 84348.56597068 -84641.01580440
entropy T*S EENTRO = -0.06973068
eigenvalues EBANDS = -8830.92040142
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.18812919 eV
energy without entropy = -1559.11839851 energy(sigma->0) = -1559.16488563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1410
total energy-change (2. order) : 0.1424850E+00 (-0.1054705E+00)
number of electron 909.9999952 magnetization
augmentation part 67.6123568 magnetization
Broyden mixing:
rms(total) = 0.26703E+00 rms(broyden)= 0.26660E+00
rms(prec ) = 0.37104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0248
2.3180 1.6057 0.9276 0.9276 0.6656 0.4597 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41247.80245936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.54546654
PAW double counting = 84500.99396926 -84793.24267533
entropy T*S EENTRO = -0.02391198
eigenvalues EBANDS = -8830.38381588
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.04564418 eV
energy without entropy = -1559.02173220 energy(sigma->0) = -1559.03767352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) : 0.1392720E+00 (-0.7455339E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6625604 magnetization
Broyden mixing:
rms(total) = 0.17457E+00 rms(broyden)= 0.17369E+00
rms(prec ) = 0.24686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
2.3155 1.6999 0.7628 0.7628 0.7468 0.6151 0.3169 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41250.09247059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.34022426
PAW double counting = 84662.97925560 -84954.79353254
entropy T*S EENTRO = -0.07681465
eigenvalues EBANDS = -8828.13081680
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.90637216 eV
energy without entropy = -1558.82955751 energy(sigma->0) = -1558.88076728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) : 0.6429531E-03 (-0.4910837E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6524364 magnetization
Broyden mixing:
rms(total) = 0.11698E+00 rms(broyden)= 0.11644E+00
rms(prec ) = 0.17719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9357
2.2627 1.9108 0.9545 0.9545 0.6995 0.6995 0.3331 0.3331 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41251.91814815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.39187479
PAW double counting = 84695.96752514 -84987.81558314
entropy T*S EENTRO = -0.02458630
eigenvalues EBANDS = -8826.37459412
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.90572921 eV
energy without entropy = -1558.88114291 energy(sigma->0) = -1558.89753378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1437
total energy-change (2. order) :-0.9771213E-02 (-0.2433903E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6806819 magnetization
Broyden mixing:
rms(total) = 0.21367E+00 rms(broyden)= 0.21279E+00
rms(prec ) = 0.29828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
2.2111 2.0211 0.9683 0.9683 0.7168 0.7168 0.6595 0.2731 0.2751 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41256.48811245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.45899451
PAW double counting = 84723.08149098 -85014.86510593
entropy T*S EENTRO = -0.08837610
eigenvalues EBANDS = -8821.88217402
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.91550042 eV
energy without entropy = -1558.82712432 energy(sigma->0) = -1558.88604172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1473
total energy-change (2. order) : 0.1146157E-01 (-0.4088656E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6577782 magnetization
Broyden mixing:
rms(total) = 0.12626E+00 rms(broyden)= 0.12504E+00
rms(prec ) = 0.18426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9598
2.2537 2.2537 1.2254 0.9180 0.9180 0.9541 0.6235 0.6235 0.2714 0.2583
0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41259.56287007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.51452239
PAW double counting = 84727.17716081 -85018.96990139
entropy T*S EENTRO = -0.02538931
eigenvalues EBANDS = -8818.90534387
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.90403885 eV
energy without entropy = -1558.87864955 energy(sigma->0) = -1558.89557575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) : 0.4127562E-02 (-0.2140387E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6579969 magnetization
Broyden mixing:
rms(total) = 0.10733E+00 rms(broyden)= 0.10723E+00
rms(prec ) = 0.15562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9392
2.3263 2.3263 1.4479 0.9511 0.9511 0.7293 0.7293 0.5019 0.5019 0.2724
0.2663 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41267.28708367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.69744505
PAW double counting = 84717.46088345 -85009.26438428
entropy T*S EENTRO = -0.05973435
eigenvalues EBANDS = -8811.31482005
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.89991129 eV
energy without entropy = -1558.84017694 energy(sigma->0) = -1558.87999984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1076510E-01 (-0.4326207E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6583551 magnetization
Broyden mixing:
rms(total) = 0.54464E-01 rms(broyden)= 0.54253E-01
rms(prec ) = 0.80045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9391
2.4310 2.4310 1.4764 1.0056 0.8463 0.8463 0.7122 0.7122 0.5934 0.3469
0.2673 0.2673 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41270.06119542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.76999338
PAW double counting = 84711.59312489 -85003.39174841
entropy T*S EENTRO = -0.05165906
eigenvalues EBANDS = -8808.61544414
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88914619 eV
energy without entropy = -1558.83748713 energy(sigma->0) = -1558.87192651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) : 0.1491070E-02 (-0.9861974E-03)
number of electron 909.9999952 magnetization
augmentation part 67.6636617 magnetization
Broyden mixing:
rms(total) = 0.12764E-01 rms(broyden)= 0.12075E-01
rms(prec ) = 0.18724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
2.5750 2.5750 1.5603 1.1676 0.9325 0.9325 0.9354 0.6601 0.6601 0.5585
0.3764 0.2667 0.2667 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41272.63946306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.82219777
PAW double counting = 84698.15489786 -84989.95229444
entropy T*S EENTRO = -0.07086838
eigenvalues EBANDS = -8806.06990744
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88765512 eV
energy without entropy = -1558.81678674 energy(sigma->0) = -1558.86403233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) :-0.1376210E-02 (-0.9325909E-03)
number of electron 909.9999952 magnetization
augmentation part 67.6661354 magnetization
Broyden mixing:
rms(total) = 0.41419E-01 rms(broyden)= 0.41296E-01
rms(prec ) = 0.58884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
3.0858 2.5540 1.8445 1.4960 0.9100 0.9100 0.8511 0.8511 0.7183 0.7183
0.5796 0.3504 0.2669 0.2669 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41275.72692670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.87741530
PAW double counting = 84677.71032995 -84969.50673074
entropy T*S EENTRO = -0.07340234
eigenvalues EBANDS = -8803.03749937
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88903133 eV
energy without entropy = -1558.81562900 energy(sigma->0) = -1558.86456389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.1394633E-02 (-0.1218707E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6629061 magnetization
Broyden mixing:
rms(total) = 0.69891E-02 rms(broyden)= 0.65656E-02
rms(prec ) = 0.10284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
3.6819 2.4197 2.0679 1.5593 1.0057 1.0057 0.8833 0.8833 0.7142 0.7142
0.6941 0.6108 0.3478 0.2725 0.2670 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41277.68103896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.90858159
PAW double counting = 84668.85808559 -84960.66177983
entropy T*S EENTRO = -0.07231630
eigenvalues EBANDS = -8801.10695136
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88763670 eV
energy without entropy = -1558.81532040 energy(sigma->0) = -1558.86353127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.1144966E-03 (-0.6495577E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6621620 magnetization
Broyden mixing:
rms(total) = 0.21663E-02 rms(broyden)= 0.21372E-02
rms(prec ) = 0.31244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
3.8716 2.4474 2.1021 1.6261 1.0534 1.0147 1.0147 0.9257 0.9257 0.7148
0.7148 0.6816 0.6001 0.3478 0.2725 0.2670 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.51162401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.91499058
PAW double counting = 84667.74779351 -84959.55151558
entropy T*S EENTRO = -0.07049461
eigenvalues EBANDS = -8800.28468366
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88775119 eV
energy without entropy = -1558.81725658 energy(sigma->0) = -1558.86425299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.9393611E-05 (-0.1346636E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6620608 magnetization
Broyden mixing:
rms(total) = 0.36063E-02 rms(broyden)= 0.35918E-02
rms(prec ) = 0.50018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
4.2688 2.4142 2.4142 1.7710 1.4064 1.0591 1.0591 0.9170 0.9170 0.7116
0.7116 0.8261 0.6814 0.6011 0.3478 0.2670 0.2670 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.65948870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.90674921
PAW double counting = 84667.78845698 -84959.58919257
entropy T*S EENTRO = -0.06981413
eigenvalues EBANDS = -8800.13225395
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88776059 eV
energy without entropy = -1558.81794646 energy(sigma->0) = -1558.86448921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.3135006E-05 (-0.1227469E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6625060 magnetization
Broyden mixing:
rms(total) = 0.19577E-02 rms(broyden)= 0.19378E-02
rms(prec ) = 0.28980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
4.7265 2.7086 2.3628 1.9673 1.4024 1.0641 1.0641 0.9890 0.9890 0.9134
0.9134 0.7124 0.7124 0.6626 0.6065 0.3477 0.2670 0.2670 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.84086256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.90212507
PAW double counting = 84668.38080816 -84960.17893693
entropy T*S EENTRO = -0.07060392
eigenvalues EBANDS = -8799.94806983
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88775745 eV
energy without entropy = -1558.81715353 energy(sigma->0) = -1558.86422281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1282875E-05 (-0.3060256E-05)
number of electron 909.9999952 magnetization
augmentation part 67.6625060 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.92074277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.90001404
PAW double counting = 84668.83193800 -84960.62988419
entropy T*S EENTRO = -0.07055100
eigenvalues EBANDS = -8799.86631538
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88775874 eV
energy without entropy = -1558.81720773 energy(sigma->0) = -1558.86424174
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -54.3415 2 -54.1078 3 -54.6964 4 -54.7183 5 -56.4371
6 -56.7663 7 -56.2014 8 -56.5111 9 -55.4382 10 -54.5789
11 -55.2298 12 -54.5781 13 -54.5337 14 -56.3426 15 -56.7297
16 -55.6517 17 -54.8445 18 -54.8267 19 -54.8175 20 -54.5453
21 -60.0847 22 -60.1718 23 -54.6372 24 -55.1547 25 -54.6639
26 -54.4892 27 -56.9902 28 -57.1142 29 -57.3868 30 -57.1785
31 -56.4923 32 -55.6026 33 -55.4013 34 -55.0125 35 -54.8230
36 -57.3911 37 -55.9543 38 -54.4967 39 -54.0454 40 -53.8060
41 -53.7149 42 -53.7828 43 -58.7728 44 -59.2950 45 -54.9643
46 -54.6768 47 -54.3960 48 -54.6484 49 -57.1036 50 -57.0435
51 -56.4919 52 -56.3734 53 -55.9140 54 -55.1920 55 -56.1507
56 -55.0271 57 -54.9154 58 -56.9416 59 -56.0811 60 -54.9064
61 -54.4727 62 -54.0216 63 -54.2602 64 -54.2253 65 -60.2009
66 -59.9970 67 -55.3835 68 -54.0656 69 -55.3966 70 -55.4322
71 -57.0678 72 -57.3183 73 -56.5772 74 -58.3500 75 -55.7714
76 -54.5483 77 -55.0084 78 -54.6664 79 -54.5391 80 -56.0923
81 -55.8489 82 -54.5736 83 -54.3430 84 -54.1720 85 -54.2535
86 -54.0994 87 -59.7440 88 -59.2821 89 -54.6753 90 -54.3386
91 -54.2142 92 -54.4955 93 -56.9743 94 -56.9893 95 -56.4954
96 -56.4060 97 -55.4859 98 -54.3557 99 -55.0421 100 -54.4343
101 -54.2964 102 -56.1339 103 -56.0455 104 -54.8071 105 -54.1888
106 -54.1931 107 -54.1052 108 -53.8264 109 -59.8000 110 -59.7770
111 -37.5573 112 -37.6594 113 -37.5352 114 -37.8886 115 -37.6717
116 -37.7500 117 -37.8983 118 -37.2744 119 -38.0576 120 -37.3829
121 -37.5976 122 -39.5145 123 -41.8491 124 -37.9459 125 -37.4793
126 -37.4507 127 -37.9942 128 -37.8489 129 -38.1073 130 -37.2239
131 -37.1623 132 -36.9413 133 -37.1112 134 -40.2963 135 -37.9414
136 -37.5537 137 -37.6164 138 -37.7934 139 -38.2143 140 -37.9353
141 -38.0835 142 -37.6946 143 -37.0187 144 -37.1675 145 -37.4962
146 -37.4210 147 -40.5581 148 -38.0722 149 -38.0943 150 -38.2144
151 -37.7333 152 -37.7664 153 -37.7422 154 -37.4446 155 -37.6776
156 -37.4563 157 -37.5220 158 -40.7076 159 -37.6925 160 -37.3921
161 -37.2269 162 -37.3392 163 -37.3459 164 -37.4818 165 -37.6844
166 -37.3299 167 -37.7015 168 -37.1868 169 -37.1293 170 -39.5184
171 -75.2259 172 -75.5438 173 -74.8629 174 -75.2372 175 -77.8652
176 -75.6508 177 -74.5497 178 -76.0739 179 -75.8791 180 -77.9250
181 -75.8548 182 -75.7586 183 -75.1391 184 -75.0874 185 -77.6507
186 -76.1788 187 -75.9395 188 -75.2337 189 -78.8145 190 -77.1816
191 -75.7101 192 -75.7698 193 -75.1894 194 -75.0223 195 -77.4462
196 -70.3817 197 -69.6290 198 -70.5753 199 -70.6878 200 -70.8585
201 -69.3295 202 -71.0201 203 -71.1668 204 -70.6444 205 -69.7833
206 -81.8253 207 -81.9142 208 -82.0140 209 -83.6696 210 -77.1842
211 -83.6799 212 -80.6422 213 -82.6322 214 -82.5813 215 -81.2631
216 -81.0397 217 -81.2912 218 -79.7538 219 -83.5402 220 -83.6534
221 -81.6076 222 -82.1034 223 -82.1138 224 -81.3765 225 -81.6408
226 -81.6603 227 -81.0478 228 -81.2918 229 -81.0622 230 -81.7656
231 -81.2790 232 -82.0390 233 -81.5024 234 -81.6409 235 -81.8203
E-fermi : 0.2105 XC(G=0): -7.5071 alpha+bet : -6.2055
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.6069 2.00000
2 -29.5227 2.00000
3 -28.3794 2.00000
4 -28.2982 2.00000
5 -28.2506 2.00000
6 -28.1700 2.00000
7 -28.0379 2.00000
8 -27.9883 2.00000
9 -27.8731 2.00000
10 -27.7265 2.00000
11 -27.5494 2.00000
12 -27.4679 2.00000
13 -26.7490 2.00000
14 -26.2110 2.00000
15 -26.0910 2.00000
16 -26.0578 2.00000
17 -25.8433 2.00000
18 -25.7860 2.00000
19 -25.7647 2.00000
20 -25.7089 2.00000
21 -25.6825 2.00000
22 -25.5092 2.00000
23 -25.4377 2.00000
24 -25.3432 2.00000
25 -25.2426 2.00000
26 -25.0976 2.00000
27 -25.0950 2.00000
28 -25.0380 2.00000
29 -24.3737 2.00000
30 -24.2224 2.00000
31 -23.4980 2.00000
32 -23.3648 2.00000
33 -22.9995 2.00000
34 -22.7578 2.00000
35 -22.7093 2.00000
36 -22.6245 2.00000
37 -22.3901 2.00000
38 -22.3848 2.00000
39 -22.2750 2.00000
40 -22.0149 2.00000
41 -21.9995 2.00000
42 -21.9115 2.00000
43 -21.8942 2.00000
44 -21.8659 2.00000
45 -21.8512 2.00000
46 -21.6873 2.00000
47 -21.6467 2.00000
48 -21.5394 2.00000
49 -21.5133 2.00000
50 -21.2580 2.00000
51 -21.1716 2.00000
52 -21.1468 2.00000
53 -20.8878 2.00000
54 -20.8510 2.00000
55 -20.7780 2.00000
56 -20.0808 2.00000
57 -19.8878 2.00000
58 -19.7855 2.00000
59 -19.5050 2.00000
60 -19.4562 2.00000
61 -19.4306 2.00000
62 -19.4187 2.00000
63 -18.6734 2.00000
64 -18.6331 2.00000
65 -18.6265 2.00000
66 -17.9928 2.00000
67 -17.9530 2.00000
68 -17.8403 2.00000
69 -17.4842 2.00000
70 -17.3917 2.00000
71 -17.3620 2.00000
72 -17.3119 2.00000
73 -17.2950 2.00000
74 -17.0961 2.00000
75 -17.0178 2.00000
76 -16.9700 2.00000
77 -16.8298 2.00000
78 -16.6748 2.00000
79 -16.6294 2.00000
80 -16.1876 2.00000
81 -15.9521 2.00000
82 -15.7793 2.00000
83 -15.7473 2.00000
84 -15.6203 2.00000
85 -15.2969 2.00000
86 -15.2773 2.00000
87 -15.1781 2.00000
88 -15.1146 2.00000
89 -14.9872 2.00000
90 -14.9529 2.00000
91 -14.8896 2.00000
92 -14.8108 2.00000
93 -14.6926 2.00000
94 -14.6285 2.00000
95 -14.5859 2.00000
96 -14.4907 2.00000
97 -14.3571 2.00000
98 -14.2382 2.00000
99 -14.1846 2.00000
100 -14.0331 2.00000
101 -13.8410 2.00000
102 -13.7983 2.00000
103 -13.7923 2.00000
104 -13.5455 2.00000
105 -13.4900 2.00000
106 -13.3015 2.00000
107 -13.2686 2.00000
108 -13.2417 2.00000
109 -13.2196 2.00000
110 -13.1976 2.00000
111 -13.0430 2.00000
112 -13.0128 2.00000
113 -12.8996 2.00000
114 -12.8205 2.00000
115 -12.7768 2.00000
116 -12.7146 2.00000
117 -12.6196 2.00000
118 -12.5870 2.00000
119 -12.4348 2.00000
120 -12.3035 2.00000
121 -12.2161 2.00000
122 -12.1848 2.00000
123 -12.0265 2.00000
124 -11.9844 2.00000
125 -11.8504 2.00000
126 -11.7717 2.00000
127 -11.7348 2.00000
128 -11.6841 2.00000
129 -11.6406 2.00000
130 -11.6258 2.00000
131 -11.5916 2.00000
132 -11.5599 2.00000
133 -11.5186 2.00000
134 -11.3919 2.00000
135 -11.2720 2.00000
136 -11.2707 2.00000
137 -11.2491 2.00000
138 -11.2257 2.00000
139 -11.1210 2.00000
140 -11.0211 2.00000
141 -10.9940 2.00000
142 -10.9848 2.00000
143 -10.7956 2.00000
144 -10.7856 2.00000
145 -10.7213 2.00000
146 -10.6929 2.00000
147 -10.6377 2.00000
148 -10.5955 2.00000
149 -10.5789 2.00000
150 -10.5693 2.00000
151 -10.5559 2.00000
152 -10.4976 2.00000
153 -10.4532 2.00000
154 -10.4250 2.00000
155 -10.3803 2.00000
156 -10.3248 2.00000
157 -10.2958 2.00000
158 -10.2644 2.00000
159 -10.2374 2.00000
160 -10.1961 2.00000
161 -10.1662 2.00000
162 -10.0152 2.00000
163 -9.9590 2.00000
164 -9.9368 2.00000
165 -9.9185 2.00000
166 -9.8698 2.00000
167 -9.8633 2.00000
168 -9.8478 2.00000
169 -9.8152 2.00000
170 -9.7042 2.00000
171 -9.6869 2.00000
172 -9.6400 2.00000
173 -9.6261 2.00000
174 -9.5868 2.00000
175 -9.5804 2.00000
176 -9.5546 2.00000
177 -9.4999 2.00000
178 -9.4754 2.00000
179 -9.4298 2.00000
180 -9.4258 2.00000
181 -9.3571 2.00000
182 -9.3380 2.00000
183 -9.2948 2.00000
184 -9.2775 2.00000
185 -9.2231 2.00000
186 -9.1775 2.00000
187 -9.1209 2.00000
188 -9.1180 2.00000
189 -9.0124 2.00000
190 -8.9919 2.00000
191 -8.9547 2.00000
192 -8.9295 2.00000
193 -8.8364 2.00000
194 -8.7673 2.00000
195 -8.7153 2.00000
196 -8.6413 2.00000
197 -8.6245 2.00000
198 -8.5927 2.00000
199 -8.4917 2.00000
200 -8.4469 2.00000
201 -8.3876 2.00000
202 -8.3846 2.00000
203 -8.3192 2.00000
204 -8.2764 2.00000
205 -8.1585 2.00000
206 -8.1144 2.00000
207 -8.0862 2.00000
208 -8.0250 2.00000
209 -7.9409 2.00000
210 -7.9221 2.00000
211 -7.8456 2.00000
212 -7.8091 2.00000
213 -7.7745 2.00000
214 -7.7013 2.00000
215 -7.6348 2.00000
216 -7.6201 2.00000
217 -7.5482 2.00000
218 -7.5200 2.00000
219 -7.4815 2.00000
220 -7.4558 2.00000
221 -7.4426 2.00000
222 -7.4186 2.00000
223 -7.3573 2.00000
224 -7.3401 2.00000
225 -7.2951 2.00000
226 -7.2350 2.00000
227 -7.2165 2.00000
228 -7.1722 2.00000
229 -7.1186 2.00000
230 -7.1158 2.00000
231 -7.0859 2.00000
232 -7.0593 2.00000
233 -7.0236 2.00000
234 -6.9920 2.00000
235 -6.9845 2.00000
236 -6.9478 2.00000
237 -6.9319 2.00000
238 -6.9010 2.00000
239 -6.8915 2.00000
240 -6.8602 2.00000
241 -6.8304 2.00000
242 -6.8230 2.00000
243 -6.7900 2.00000
244 -6.7787 2.00000
245 -6.7259 2.00000
246 -6.7199 2.00000
247 -6.6940 2.00000
248 -6.6656 2.00000
249 -6.6373 2.00000
250 -6.6309 2.00000
251 -6.6033 2.00000
252 -6.5986 2.00000
253 -6.5346 2.00000
254 -6.5200 2.00000
255 -6.4965 2.00000
256 -6.4960 2.00000
257 -6.4823 2.00000
258 -6.4603 2.00000
259 -6.4460 2.00000
260 -6.3962 2.00000
261 -6.3679 2.00000
262 -6.3633 2.00000
263 -6.3435 2.00000
264 -6.3397 2.00000
265 -6.3245 2.00000
266 -6.3114 2.00000
267 -6.2981 2.00000
268 -6.2654 2.00000
269 -6.2425 2.00000
270 -6.2119 2.00000
271 -6.2073 2.00000
272 -6.1902 2.00000
273 -6.1784 2.00000
274 -6.1467 2.00000
275 -6.1427 2.00000
276 -6.1074 2.00000
277 -6.0859 2.00000
278 -6.0611 2.00000
279 -6.0466 2.00000
280 -6.0220 2.00000
281 -5.9852 2.00000
282 -5.9711 2.00000
283 -5.9531 2.00000
284 -5.9439 2.00000
285 -5.9332 2.00000
286 -5.9165 2.00000
287 -5.8951 2.00000
288 -5.8755 2.00000
289 -5.8339 2.00000
290 -5.8320 2.00000
291 -5.8154 2.00000
292 -5.7838 2.00000
293 -5.7612 2.00000
294 -5.7521 2.00000
295 -5.7292 2.00000
296 -5.7163 2.00000
297 -5.7103 2.00000
298 -5.6972 2.00000
299 -5.6690 2.00000
300 -5.6517 2.00000
301 -5.6359 2.00000
302 -5.6188 2.00000
303 -5.5975 2.00000
304 -5.5584 2.00000
305 -5.5412 2.00000
306 -5.5168 2.00000
307 -5.5055 2.00000
308 -5.4513 2.00000
309 -5.4427 2.00000
310 -5.4098 2.00000
311 -5.3891 2.00000
312 -5.3626 2.00000
313 -5.3525 2.00000
314 -5.3360 2.00000
315 -5.3340 2.00000
316 -5.3186 2.00000
317 -5.2890 2.00000
318 -5.2690 2.00000
319 -5.2577 2.00000
320 -5.2094 2.00000
321 -5.1955 2.00000
322 -5.1825 2.00000
323 -5.1787 2.00000
324 -5.1437 2.00000
325 -5.1314 2.00000
326 -5.1114 2.00000
327 -5.0851 2.00000
328 -5.0732 2.00000
329 -5.0672 2.00000
330 -5.0358 2.00000
331 -5.0113 2.00000
332 -5.0012 2.00000
333 -4.9823 2.00000
334 -4.9732 2.00000
335 -4.9529 2.00000
336 -4.9092 2.00000
337 -4.9010 2.00000
338 -4.8867 2.00000
339 -4.8773 2.00000
340 -4.8484 2.00000
341 -4.8359 2.00000
342 -4.7987 2.00000
343 -4.7862 2.00000
344 -4.7725 2.00000
345 -4.7551 2.00000
346 -4.7380 2.00000
347 -4.7293 2.00000
348 -4.7115 2.00000
349 -4.6903 2.00000
350 -4.6722 2.00000
351 -4.6624 2.00000
352 -4.6394 2.00000
353 -4.6354 2.00000
354 -4.5945 2.00000
355 -4.5831 2.00000
356 -4.5430 2.00000
357 -4.5319 2.00000
358 -4.5144 2.00000
359 -4.4975 2.00000
360 -4.4789 2.00000
361 -4.4561 2.00000
362 -4.4473 2.00000
363 -4.4141 2.00000
364 -4.4036 2.00000
365 -4.3649 2.00000
366 -4.3391 2.00000
367 -4.3072 2.00000
368 -4.2872 2.00000
369 -4.2386 2.00000
370 -4.2298 2.00000
371 -4.2217 2.00000
372 -4.1782 2.00000
373 -4.1606 2.00000
374 -4.1412 2.00000
375 -4.1134 2.00000
376 -4.0905 2.00000
377 -4.0846 2.00000
378 -4.0680 2.00000
379 -4.0511 2.00000
380 -4.0236 2.00000
381 -4.0132 2.00000
382 -3.9884 2.00000
383 -3.8963 2.00000
384 -3.8927 2.00000
385 -3.8572 2.00000
386 -3.8323 2.00000
387 -3.8064 2.00000
388 -3.7459 2.00000
389 -3.6935 2.00000
390 -3.6730 2.00000
391 -3.6042 2.00000
392 -3.5514 2.00000
393 -3.4482 2.00000
394 -3.3765 2.00000
395 -3.3592 2.00000
396 -3.3008 2.00000
397 -3.2283 2.00000
398 -3.1732 2.00000
399 -3.0818 2.00000
400 -2.9976 2.00000
401 -2.9515 2.00000
402 -2.8824 2.00000
403 -2.8227 2.00000
404 -2.8135 2.00000
405 -2.7794 2.00000
406 -2.7239 2.00000
407 -2.6448 2.00000
408 -2.6029 2.00000
409 -2.4705 2.00000
410 -2.3374 2.00000
411 -2.2680 2.00000
412 -2.2473 2.00000
413 -2.2213 2.00000
414 -2.1591 2.00000
415 -2.0761 2.00000
416 -2.0581 2.00000
417 -2.0323 2.00000
418 -1.9948 2.00000
419 -1.9544 2.00000
420 -1.9429 2.00000
421 -1.8738 2.00000
422 -1.8687 2.00000
423 -1.8155 2.00000
424 -1.8046 2.00000
425 -1.7759 2.00000
426 -1.7490 2.00000
427 -1.7405 2.00000
428 -1.7140 2.00000
429 -1.6862 2.00000
430 -1.6541 2.00000
431 -1.6444 2.00000
432 -1.5787 2.00000
433 -1.5380 2.00000
434 -1.5201 2.00000
435 -1.4889 2.00000
436 -1.4445 2.00000
437 -1.4378 2.00000
438 -1.4047 2.00000
439 -1.3581 2.00000
440 -1.3143 2.00000
441 -1.3090 2.00000
442 -1.2498 2.00000
443 -1.2070 2.00000
444 -1.1805 2.00000
445 -1.1029 2.00000
446 -1.0847 2.00000
447 -0.9150 2.00000
448 -0.8940 2.00000
449 -0.8557 2.00000
450 -0.7828 2.00000
451 -0.7243 2.00000
452 -0.6421 2.00000
453 -0.2179 2.00985
454 -0.0732 2.06215
455 0.1782 1.26954
456 0.2876 0.39781
457 0.3144 0.23868
458 0.3697 0.02198
459 0.9728 -0.00000
460 1.7519 -0.00000
461 1.8584 -0.00000
462 2.3824 -0.00000
463 2.4114 -0.00000
464 2.4889 -0.00000
465 2.6079 -0.00000
466 2.6605 -0.00000
467 2.6700 -0.00000
468 2.7354 -0.00000
469 2.7718 -0.00000
470 2.7875 -0.00000
471 2.8267 -0.00000
472 2.8988 -0.00000
473 2.9278 -0.00000
474 3.0206 -0.00000
475 3.0462 -0.00000
476 3.1470 -0.00000
477 3.2452 -0.00000
478 3.2482 -0.00000
479 3.2877 -0.00000
480 3.3421 -0.00000
481 3.4130 -0.00000
482 3.4730 -0.00000
483 3.4895 -0.00000
484 3.5467 -0.00000
485 3.5703 -0.00000
486 3.5761 -0.00000
487 3.6456 -0.00000
488 3.6842 -0.00000
489 3.7127 -0.00000
490 3.8210 -0.00000
491 3.8774 -0.00000
492 4.0854 -0.00000
493 4.1817 -0.00000
494 4.3022 -0.00000
495 4.3777 -0.00000
496 4.4570 -0.00000
497 4.5121 -0.00000
498 4.5871 -0.00000
499 4.7257 -0.00000
500 4.7558 -0.00000
501 4.8247 -0.00000
502 4.9359 -0.00000
503 5.0270 -0.00000
504 5.0713 -0.00000
505 5.0843 -0.00000
506 5.1429 -0.00000
507 5.2026 -0.00000
508 5.2600 -0.00000
509 5.2645 -0.00000
510 5.3369 -0.00000
511 5.3814 -0.00000
512 5.3910 -0.00000
513 5.5187 -0.00000
514 5.5709 0.00000
515 5.5939 0.00000
516 5.6182 0.00000
517 5.6697 0.00000
518 5.7518 0.00000
519 5.8011 0.00000
520 5.8261 0.00000
521 5.8455 0.00000
522 5.9333 0.00000
523 5.9562 0.00000
524 6.0009 0.00000
525 6.0296 0.00000
526 6.0506 0.00000
527 6.0893 0.00000
528 6.0975 0.00000
529 6.1577 0.00000
530 6.2066 0.00000
531 6.2434 0.00000
532 6.3013 0.00000
533 6.3241 0.00000
534 6.3390 0.00000
535 6.3641 0.00000
536 6.3861 0.00000
537 6.4161 0.00000
538 6.4445 0.00000
539 6.4642 0.00000
540 6.4839 0.00000
541 6.4962 0.00000
542 6.5443 0.00000
543 6.5869 0.00000
544 6.6090 0.00000
545 6.6185 0.00000
546 6.6396 0.00000
547 6.6653 0.00000
548 6.7047 0.00000
549 6.7381 0.00000
550 6.7852 0.00000
551 6.8300 0.00000
552 6.8446 0.00000
553 6.8555 0.00000
554 6.8915 0.00000
555 6.9205 0.00000
556 6.9461 0.00000
557 6.9930 0.00000
558 7.0281 0.00000
559 7.0313 0.00000
560 7.0831 0.00000
561 7.0882 0.00000
562 7.1459 0.00000
563 7.1558 0.00000
564 7.1941 0.00000
565 7.2196 0.00000
566 7.2661 0.00000
567 7.2736 0.00000
568 7.3226 0.00000
569 7.3346 0.00000
570 7.3933 0.00000
571 7.4229 0.00000
572 7.4468 0.00000
573 7.5366 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
9.984 13.272 -0.002 0.002 -0.002 0.006 -0.007 0.006
13.272 17.641 -0.003 0.003 -0.002 0.008 -0.010 0.007
-0.002 -0.003 -4.139 -0.001 -0.002 8.100 0.001 0.003
0.002 0.003 -0.001 -4.142 0.001 0.001 8.103 -0.001
-0.002 -0.002 -0.002 0.001 -4.139 0.003 -0.001 8.100
0.006 0.008 8.100 0.001 0.003 -17.974 -0.001 -0.001
-0.007 -0.010 0.001 8.103 -0.001 -0.001 -17.978 -0.000
0.006 0.007 0.003 -0.001 8.100 -0.001 -0.000 -17.975
total augmentation occupancy for first ion, spin component: 1
7.820 -3.412 -0.168 0.275 -0.070 -0.031 0.053 -0.021
-3.412 1.554 0.129 -0.195 0.070 0.020 -0.033 0.016
-0.168 0.129 1.517 0.085 0.293 0.118 0.019 0.047
0.275 -0.195 0.085 1.720 -0.156 0.019 0.155 -0.021
-0.070 0.070 0.293 -0.156 1.470 0.047 -0.021 0.113
-0.031 0.020 0.118 0.019 0.047 0.011 0.002 0.005
0.053 -0.033 0.019 0.155 -0.021 0.002 0.015 -0.002
-0.021 0.016 0.047 -0.021 0.113 0.005 -0.002 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1285.80352 1285.80352 1285.80352
Ewald -144.84417 1864.76348 -8092.83010 -1381.50931 196.41432 2211.71661
Hartree 17405.19864 17176.51963 6697.33944 -1561.32838 216.07573 797.26326
E(xc) -4012.76136 -3999.29573 -3994.23696 1.97523 -0.06675 7.99980
Local -29571.47232-31124.50579-10587.66958 3013.20761 -432.63928 -2808.15256
n-local -2467.39240 -2493.39638 -2502.06399 -1.77327 -3.94959 -10.16150
augment 674.70487 675.87806 673.86682 -4.36726 3.18236 -6.30096
Kinetic 16823.39407 16592.87554 16497.42932 -75.33049 21.59094 -201.24068
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3691488 -21.3576678 -22.3615216 -9.1258837 0.6077320 -8.8760180
in kB -4.2208748 -12.2331689 -12.8081528 -5.2270912 0.3480946 -5.0839740
external PRESSURE = -9.7540655 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2797.21
direct lattice vectors reciprocal lattice vectors
14.453551480 -0.183742590 -0.320468290 0.069233679 0.000875221 0.001596796
-0.178879900 14.033115540 0.064149480 0.000899035 0.071272923 -0.000317120
-0.319122340 0.065429460 13.800605960 0.001603518 -0.000310975 0.072499140
length of vectors
14.458271392 14.034402194 13.804450186 0.069257621 0.071279298 0.072517538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.649E+02 -.643E+02 -.289E+02 0.667E+02 0.664E+02 0.264E+02 -.185E+01 -.207E+01 0.255E+01 -.471E-03 0.829E-03 0.198E-02
0.837E+02 -.254E+02 -.604E+02 -.856E+02 0.273E+02 0.609E+02 0.220E+01 -.246E+01 -.386E+00 0.130E-02 0.410E-03 0.317E-02
0.100E+03 0.274E+02 -.102E+03 -.102E+03 -.273E+02 0.102E+03 0.179E+01 -.221E+00 -.235E+00 0.187E-02 0.212E-03 0.408E-02
0.362E+02 0.243E+02 -.279E+02 -.351E+02 -.248E+02 0.268E+02 -.835E+00 0.447E+00 0.126E+01 0.248E-02 0.392E-02 0.311E-02
-.225E+02 -.161E+01 -.881E+02 0.242E+02 0.178E+01 0.828E+02 -.170E+01 -.267E+00 0.521E+01 0.525E-03 -.166E-03 -.479E-02
0.656E+02 0.356E+02 -.874E+02 -.634E+02 -.344E+02 0.822E+02 -.212E+01 -.120E+01 0.517E+01 0.741E-03 0.213E-02 -.445E-04
-.853E+00 0.438E+02 0.439E+02 -.252E+00 -.409E+02 -.397E+02 0.107E+01 -.285E+01 -.396E+01 0.137E-02 0.166E-03 0.576E-03
0.721E+02 0.385E+02 0.213E+01 -.737E+02 -.352E+02 0.161E+01 0.156E+01 -.323E+01 -.398E+01 0.770E-03 0.581E-03 0.252E-02
0.236E+02 0.537E+02 -.122E+03 -.264E+02 -.538E+02 0.127E+03 0.276E+01 0.595E-01 -.485E+01 -.102E-02 0.364E-03 -.224E-02
-.306E+02 -.388E+02 -.901E+01 0.317E+02 0.414E+02 0.737E+01 -.114E+01 -.281E+01 0.166E+01 -.676E-03 -.605E-03 -.200E-02
-.184E+02 0.549E+02 0.427E+02 0.195E+02 -.559E+02 -.431E+02 -.113E+01 0.115E+01 0.300E+00 -.254E-03 -.707E-03 -.202E-02
0.326E+02 0.178E+03 -.646E+02 -.318E+02 -.181E+03 0.639E+02 -.784E+00 0.235E+01 0.674E+00 -.220E-02 0.559E-03 -.193E-02
0.685E+02 0.219E+03 -.178E+02 -.687E+02 -.221E+03 0.180E+02 0.108E+00 0.220E+01 -.384E+00 -.228E-02 -.247E-03 -.262E-02
-.426E+01 0.131E+03 0.902E+02 0.928E+01 -.131E+03 -.959E+02 -.505E+01 0.571E+00 0.576E+01 -.964E-03 -.872E-03 -.262E-02
0.112E+03 0.990E+02 0.155E+03 -.117E+03 -.945E+02 -.156E+03 0.585E+01 -.435E+01 0.105E+01 -.346E-03 -.232E-02 -.268E-02
0.476E+02 -.953E+01 0.142E+03 -.506E+02 0.116E+02 -.144E+03 0.307E+01 -.202E+01 0.268E+01 -.791E-03 -.699E-03 -.188E-02
0.578E+01 -.139E+03 0.920E+02 -.781E+01 0.143E+03 -.885E+02 0.201E+01 -.353E+01 -.346E+01 -.290E-03 -.729E-03 0.500E-04
0.900E+02 0.148E+03 0.229E+03 -.912E+02 -.149E+03 -.231E+03 0.138E+01 0.755E+00 0.262E+01 -.991E-04 -.342E-02 -.303E-02
0.793E+02 0.445E+02 0.170E+03 -.819E+02 -.435E+02 -.172E+03 0.250E+01 -.100E+01 0.193E+01 -.261E-04 -.216E-02 -.207E-02
0.445E+02 -.125E+03 0.126E+03 -.462E+02 0.126E+03 -.126E+03 0.172E+01 -.148E+01 -.185E+00 -.376E-03 -.123E-02 -.756E-03
-.475E+02 0.199E+02 0.689E+02 0.479E+02 -.295E+02 -.725E+02 -.528E+00 0.958E+01 0.363E+01 0.667E-03 -.269E-03 -.138E-02
0.368E+02 -.176E+01 0.162E+03 -.441E+02 0.553E+01 -.172E+03 0.715E+01 -.397E+01 0.103E+02 -.123E-03 -.105E-03 0.118E-03
-.631E+02 0.423E+02 -.271E+03 0.661E+02 -.457E+02 0.275E+03 -.293E+01 0.356E+01 -.372E+01 -.457E-03 0.847E-03 -.788E-04
0.118E+03 -.151E+03 -.171E+03 -.120E+03 0.154E+03 0.170E+03 0.212E+01 -.248E+01 0.263E+00 -.110E-02 0.107E-02 -.177E-04
0.288E+02 -.190E+03 -.467E+02 -.296E+02 0.193E+03 0.438E+02 0.733E+00 -.287E+01 0.288E+01 -.165E-02 0.392E-03 0.874E-03
-.124E+03 -.920E+01 -.108E+03 0.126E+03 0.780E+01 0.106E+03 -.198E+01 0.163E+01 0.213E+01 -.114E-02 0.287E-03 0.105E-02
-.918E+02 -.676E+01 -.186E+03 0.950E+02 0.103E+02 0.189E+03 -.314E+01 -.354E+01 -.322E+01 -.457E-03 -.946E-06 -.230E-03
-.453E+02 -.985E+02 -.113E+03 0.486E+02 0.102E+03 0.116E+03 -.331E+01 -.303E+01 -.346E+01 -.995E-03 0.427E-04 0.139E-02
0.459E+02 -.583E+02 -.115E+03 -.500E+02 0.582E+02 0.111E+03 0.402E+01 0.943E-01 0.418E+01 -.144E-02 0.483E-03 -.474E-03
0.650E+02 -.727E+02 -.124E+03 -.701E+02 0.734E+02 0.121E+03 0.494E+01 -.672E+00 0.363E+01 -.140E-02 0.287E-03 0.446E-03
-.814E+00 0.140E+02 -.342E+02 -.120E+01 -.186E+02 0.302E+02 0.180E+01 0.423E+01 0.414E+01 -.189E-03 0.137E-03 0.107E-02
-.173E+02 0.935E+02 -.170E+03 0.173E+02 -.971E+02 0.173E+03 -.901E-01 0.386E+01 -.362E+01 -.101E-03 0.288E-03 0.297E-03
-.285E+02 0.437E+02 -.728E+02 0.291E+02 -.417E+02 0.728E+02 -.578E+00 -.212E+01 0.123E-01 -.178E-03 0.407E-04 0.809E-03
-.334E+02 -.120E+03 0.113E+03 0.357E+02 0.122E+03 -.116E+03 -.215E+01 -.176E+01 0.207E+01 -.658E-03 -.339E-03 0.174E-02
-.491E+02 -.984E+02 0.220E+03 0.498E+02 0.989E+02 -.222E+03 -.795E+00 -.661E+00 0.256E+01 -.484E-03 -.221E-03 0.217E-02
-.392E+02 -.276E+02 0.469E+02 0.444E+02 0.300E+02 -.423E+02 -.497E+01 -.246E+01 -.465E+01 -.364E-03 -.340E-05 0.149E-02
0.753E+02 -.287E+02 0.710E+02 -.840E+02 0.279E+02 -.708E+02 0.866E+01 0.700E+00 -.331E+00 -.810E-03 -.587E-04 0.124E-02
0.599E+02 -.736E+02 0.121E+03 -.611E+02 0.749E+02 -.121E+03 0.125E+01 -.141E+01 0.436E+00 -.113E-02 0.577E-03 0.151E-02
0.143E+03 -.387E+02 0.209E+03 -.145E+03 0.384E+02 -.210E+03 0.176E+01 0.272E+00 0.123E+01 -.527E-03 0.492E-03 0.123E-02
0.656E+02 -.566E+02 -.229E+02 -.662E+02 0.584E+02 0.263E+02 0.600E+00 -.180E+01 -.357E+01 -.315E-03 -.472E-03 0.798E-03
0.733E+02 -.928E+02 0.438E+02 -.756E+02 0.936E+02 -.422E+02 0.230E+01 -.756E+00 -.162E+01 0.139E-03 -.931E-03 0.685E-03
0.133E+03 -.872E+02 0.195E+03 -.135E+03 0.879E+02 -.195E+03 0.184E+01 -.656E+00 0.262E+00 -.958E-04 -.427E-03 0.777E-03
-.291E+02 0.826E+02 -.119E+03 0.331E+02 -.719E+02 0.116E+03 -.413E+01 -.107E+02 0.311E+01 -.144E-03 -.300E-03 0.980E-03
0.583E+02 -.487E+02 0.106E+03 -.635E+02 0.561E+02 -.101E+03 0.504E+01 -.747E+01 -.452E+01 -.597E-03 0.329E-03 0.124E-02
-.528E+02 -.133E+02 -.365E+02 0.543E+02 0.154E+02 0.366E+02 -.158E+01 -.231E+01 -.869E-01 -.125E-02 0.201E-03 0.136E-02
0.332E+02 0.112E+03 -.203E+03 -.344E+02 -.113E+03 0.206E+03 0.118E+01 0.108E+01 -.276E+01 -.456E-03 0.818E-04 0.200E-02
0.124E+03 0.110E+03 0.297E+02 -.128E+03 -.111E+03 -.299E+02 0.354E+01 0.144E+01 -.111E+00 -.282E-03 -.244E-03 0.479E-03
-.444E+01 0.285E+02 0.211E+03 0.431E+01 -.268E+02 -.213E+03 0.820E-02 -.180E+01 0.222E+01 -.130E-02 0.158E-04 -.155E-03
0.429E+02 -.307E+02 0.366E+02 -.455E+02 0.360E+02 -.367E+02 0.270E+01 -.523E+01 -.366E+00 -.944E-03 0.527E-03 0.138E-02
-.224E+02 -.261E+02 0.175E+03 0.210E+02 0.321E+02 -.174E+03 0.123E+01 -.575E+01 -.488E+00 -.129E-02 0.845E-03 -.643E-03
0.305E+02 0.108E+03 -.147E+03 -.302E+02 -.113E+03 0.146E+03 -.484E+00 0.455E+01 0.145E+01 -.171E-03 -.441E-03 0.244E-02
0.772E+02 0.121E+03 -.587E+01 -.772E+02 -.125E+03 0.709E+01 -.796E-01 0.440E+01 -.108E+01 -.412E-03 -.747E-03 0.783E-03
-.129E+02 -.273E+02 0.215E+03 0.139E+02 0.222E+02 -.215E+03 -.106E+01 0.497E+01 0.445E+00 -.900E-03 0.119E-02 0.536E-03
-.785E+02 -.111E+03 0.194E+03 0.800E+02 0.114E+03 -.194E+03 -.157E+01 -.301E+01 0.390E+00 0.104E-03 0.388E-03 0.891E-03
-.463E+02 -.394E+02 0.225E+03 0.432E+02 0.383E+02 -.228E+03 0.312E+01 0.993E+00 0.247E+01 -.274E-03 -.134E-02 0.529E-03
0.610E+02 -.387E+02 0.287E+03 -.640E+02 0.389E+02 -.288E+03 0.294E+01 -.383E+00 0.167E+01 -.824E-03 0.788E-03 -.197E-03
0.360E+02 -.118E+02 0.318E+03 -.371E+02 0.106E+02 -.320E+03 0.108E+01 0.120E+01 0.162E+01 0.206E-03 -.907E-03 0.353E-03
-.467E+02 -.817E+02 0.245E+03 0.449E+02 0.884E+02 -.247E+03 0.174E+01 -.666E+01 0.114E+01 0.647E-03 -.687E-03 0.111E-02
0.350E+02 0.356E+02 -.254E+02 -.363E+02 -.384E+02 0.333E+02 0.148E+01 0.255E+01 -.792E+01 0.323E-03 -.807E-03 0.235E-02
-.193E+02 0.155E+02 -.120E+03 0.182E+02 -.154E+02 0.123E+03 0.143E+01 -.316E+00 -.220E+01 0.268E-03 -.908E-03 0.191E-02
-.467E+02 0.282E+02 -.224E+03 0.479E+02 -.289E+02 0.226E+03 -.105E+01 0.581E+00 -.266E+01 0.108E-02 -.147E-02 0.101E-02
0.662E+02 0.704E+02 -.475E+02 -.709E+02 -.702E+02 0.462E+02 0.489E+01 -.309E+00 0.150E+01 0.199E-03 -.227E-03 0.166E-02
0.791E+02 0.147E+03 -.190E+03 -.809E+02 -.149E+03 0.191E+03 0.172E+01 0.166E+01 -.567E+00 0.339E-03 -.466E-03 0.115E-02
0.340E+02 0.110E+03 -.251E+03 -.347E+02 -.111E+03 0.253E+03 0.962E+00 0.974E+00 -.139E+01 0.763E-03 -.822E-03 0.696E-03
0.150E+02 -.316E+02 0.160E+03 -.257E+02 0.271E+02 -.166E+03 0.106E+02 0.441E+01 0.581E+01 -.881E-03 -.138E-02 0.344E-03
0.298E+02 -.313E+01 -.232E+02 -.390E+02 0.347E+01 0.289E+02 0.916E+01 -.268E+00 -.598E+01 0.398E-03 -.149E-02 0.155E-02
-.196E-01 -.356E+02 -.150E+03 -.220E+01 0.337E+02 0.154E+03 0.214E+01 0.189E+01 -.401E+01 0.689E-04 0.592E-03 0.544E-03
0.855E+02 -.861E+02 -.114E+03 -.875E+02 0.860E+02 0.113E+03 0.213E+01 0.220E+00 0.207E+01 0.838E-03 0.105E-02 -.116E-02
0.312E+02 -.215E+03 -.175E+03 -.345E+02 0.217E+03 0.174E+03 0.313E+01 -.155E+01 0.114E+01 0.714E-03 0.198E-02 -.744E-03
-.734E+02 -.172E+03 -.161E+03 0.750E+02 0.172E+03 0.162E+03 -.174E+01 -.313E+00 -.625E+00 -.959E-04 0.114E-02 0.746E-03
-.302E+00 -.105E+03 -.744E+02 0.382E+01 0.103E+03 0.782E+02 -.348E+01 0.233E+01 -.377E+01 0.242E-03 0.272E-03 0.103E-02
-.652E+02 -.130E+03 -.134E+03 0.678E+02 0.127E+03 0.138E+03 -.252E+01 0.335E+01 -.308E+01 0.444E-03 0.119E-02 0.162E-02
-.204E+02 -.190E+02 -.128E+03 0.159E+02 0.225E+02 0.125E+03 0.438E+01 -.321E+01 0.336E+01 0.283E-03 0.548E-03 -.179E-02
0.386E+01 -.141E+03 -.177E+03 -.997E+01 0.142E+03 0.172E+03 0.584E+01 -.937E+00 0.494E+01 0.235E-03 0.222E-02 -.188E-02
-.518E+02 -.891E+02 -.803E+01 0.495E+02 0.924E+02 0.332E+01 0.239E+01 -.331E+01 0.477E+01 0.236E-03 0.388E-04 0.137E-02
-.677E+02 0.187E+02 0.551E+02 0.688E+02 -.219E+02 -.554E+02 -.103E+01 0.309E+01 0.628E-01 -.681E-04 0.299E-03 0.957E-03
-.501E+02 -.148E+02 0.730E+02 0.510E+02 0.158E+02 -.724E+02 -.685E+00 -.114E+01 -.713E+00 0.271E-03 0.939E-03 0.409E-03
-.811E+02 -.125E+03 -.119E+03 0.808E+02 0.127E+03 0.121E+03 0.307E+00 -.191E+01 -.187E+01 0.388E-03 0.206E-03 0.124E-02
-.699E+02 -.114E+03 -.143E+02 0.692E+02 0.117E+03 0.148E+02 0.604E+00 -.223E+01 -.502E+00 0.383E-03 0.500E-04 0.432E-03
-.814E+02 -.192E+02 0.242E+02 0.834E+02 0.166E+02 -.184E+02 -.201E+01 0.234E+01 -.572E+01 0.695E-03 0.243E-03 -.142E-03
0.782E+02 0.552E+02 0.945E+02 -.847E+02 -.574E+02 -.972E+02 0.664E+01 0.218E+01 0.260E+01 0.141E-02 -.189E-04 -.421E-03
0.678E+02 0.275E+02 0.115E+03 -.689E+02 -.287E+02 -.115E+03 0.915E+00 0.130E+01 0.332E+00 0.177E-02 -.342E-03 -.797E-03
0.139E+03 0.329E+01 0.131E+03 -.140E+03 -.295E+01 -.133E+03 0.106E+01 -.414E+00 0.168E+01 0.108E-02 -.579E-03 -.690E-03
0.121E+03 0.127E+03 -.520E+00 -.122E+03 -.128E+03 0.234E+01 0.118E+01 0.623E+00 -.184E+01 0.105E-02 0.504E-04 -.198E-03
0.198E+03 0.138E+03 0.505E+02 -.200E+03 -.138E+03 -.503E+02 0.113E+01 0.688E+00 -.142E+00 0.854E-03 -.245E-03 -.689E-03
0.198E+03 0.689E+02 0.875E+02 -.199E+03 -.691E+02 -.879E+02 0.986E+00 0.315E+00 0.374E+00 0.405E-03 -.593E-03 -.831E-03
-.358E+02 -.252E+02 0.776E+02 0.366E+02 0.324E+02 -.707E+02 -.107E+01 -.704E+01 -.680E+01 -.177E-03 0.138E-02 0.350E-03
-.308E+02 0.350E+01 0.585E+02 0.240E+02 -.796E+01 -.528E+02 0.688E+01 0.453E+01 -.561E+01 0.333E-02 -.529E-03 -.166E-02
0.163E+03 -.155E+02 -.222E+03 -.165E+03 0.152E+02 0.224E+03 0.202E+01 0.265E+00 -.136E+01 -.100E-03 -.663E-03 -.332E-03
-.262E+02 -.773E+02 -.148E+03 0.284E+02 0.778E+02 0.149E+03 -.216E+01 -.589E+00 -.813E+00 -.196E-03 -.157E-03 -.109E-02
-.184E+02 0.752E+02 -.176E+02 0.211E+02 -.758E+02 0.157E+02 -.264E+01 0.640E+00 0.196E+01 -.217E-03 -.747E-03 -.121E-02
0.157E+03 0.970E+02 -.842E+02 -.160E+03 -.995E+02 0.840E+02 0.288E+01 0.255E+01 0.289E+00 -.222E-03 -.158E-02 -.427E-03
0.316E+02 0.124E+02 -.145E+03 -.341E+02 -.177E+02 0.147E+03 0.235E+01 0.460E+01 -.267E+01 0.520E-03 0.242E-03 -.934E-04
0.609E+02 0.336E+02 -.121E+03 -.623E+02 -.372E+02 0.127E+03 0.154E+01 0.387E+01 -.464E+01 0.369E-03 -.119E-02 -.316E-03
0.540E+02 -.194E+02 -.533E+01 -.540E+02 0.225E+02 0.306E+00 -.192E+00 -.364E+01 0.307E+01 -.576E-03 0.401E-04 -.820E-03
0.197E+00 0.553E+02 -.667E+02 -.426E+00 -.506E+02 0.640E+02 0.266E+00 -.419E+01 0.328E+01 -.468E-03 -.773E-03 -.197E-02
-.529E+02 -.364E+02 -.437E+02 0.529E+02 0.407E+02 0.400E+02 -.149E+00 -.471E+01 0.350E+01 0.103E-02 0.429E-03 0.454E-04
-.801E+02 -.418E+02 -.149E+03 0.795E+02 0.420E+02 0.153E+03 0.485E+00 -.408E+00 -.389E+01 0.114E-02 0.761E-03 0.369E-03
-.663E+02 0.366E+01 -.611E+02 0.665E+02 -.507E+01 0.606E+02 -.875E-01 0.137E+01 0.269E+00 0.878E-03 0.833E-03 0.516E-03
-.172E+01 0.497E+02 0.551E+02 0.178E+01 -.521E+02 -.566E+02 0.520E-01 0.246E+01 0.152E+01 0.107E-02 -.114E-03 0.492E-03
0.147E+02 0.468E+02 0.894E+02 -.143E+02 -.478E+02 -.910E+02 -.394E+00 0.768E+00 0.149E+01 0.104E-02 0.298E-03 0.728E-03
-.194E+02 0.275E+02 -.472E+02 0.204E+02 -.331E+02 0.516E+02 -.120E+01 0.546E+01 -.446E+01 0.719E-03 0.774E-03 0.854E-03
-.701E+02 -.197E+02 -.100E+02 0.720E+02 0.269E+02 0.112E+02 -.175E+01 -.727E+01 -.113E+01 -.246E-04 0.899E-03 0.133E-02
0.116E+02 -.116E+01 0.141E+01 -.123E+02 0.199E+01 0.238E+00 0.622E+00 -.123E+01 -.147E+01 0.265E-03 0.730E-03 0.213E-02
0.322E+02 -.800E+02 0.269E+02 -.329E+02 0.827E+02 -.274E+02 0.790E+00 -.250E+01 0.547E+00 -.166E-03 0.545E-03 0.193E-02
-.207E+03 0.192E+02 -.120E+03 0.209E+03 -.186E+02 0.121E+03 -.190E+01 -.598E+00 -.119E+01 -.302E-03 0.641E-03 0.128E-02
-.133E+03 -.137E+02 -.171E+03 0.134E+03 0.153E+02 0.173E+03 -.834E+00 -.190E+01 -.119E+01 -.834E-03 0.243E-03 0.126E-02
-.224E+02 -.787E+02 -.903E+02 0.222E+02 0.808E+02 0.913E+02 0.289E+00 -.217E+01 -.896E+00 -.911E-03 0.117E-03 0.152E-02
-.639E+02 0.516E+02 -.759E+02 0.657E+02 -.602E+02 0.703E+02 -.268E+01 0.827E+01 0.581E+01 0.682E-03 0.128E-02 0.452E-04
0.402E+02 -.161E+02 0.302E+02 -.388E+02 0.182E+02 -.197E+02 -.131E+01 -.208E+01 -.102E+02 0.724E-03 0.446E-03 0.180E-02
-.455E+02 -.217E+02 -.529E+01 0.498E+02 0.243E+02 0.223E+01 -.445E+01 -.271E+01 0.304E+01 -.111E-02 -.546E-03 0.108E-02
0.323E+02 -.117E+02 -.256E+02 -.351E+02 0.168E+02 0.271E+02 0.269E+01 -.510E+01 -.165E+01 0.874E-04 0.407E-03 0.774E-03
0.660E+02 0.270E+02 -.421E+02 -.701E+02 -.292E+02 0.448E+02 0.415E+01 0.243E+01 -.260E+01 0.107E-03 0.764E-04 0.782E-03
-.156E+02 0.363E+02 -.447E+01 0.191E+02 -.404E+02 0.318E+01 -.376E+01 0.402E+01 0.113E+01 -.619E-04 0.917E-03 0.616E-03
-.179E+02 -.484E+02 0.329E+01 0.205E+02 0.534E+02 -.552E+01 -.263E+01 -.499E+01 0.228E+01 -.356E-04 -.249E-03 -.519E-03
0.678E+01 0.614E+02 -.151E+02 -.522E+01 -.666E+02 0.126E+02 -.154E+01 0.518E+01 0.251E+01 -.590E-03 0.180E-03 -.390E-03
0.369E+02 0.759E+02 -.104E+02 -.396E+02 -.810E+02 0.126E+02 0.260E+01 0.493E+01 -.202E+01 -.740E-03 -.482E-04 -.708E-03
-.195E+01 -.498E+02 0.119E+02 0.120E+01 0.518E+02 -.669E+01 0.768E+00 -.191E+01 -.552E+01 -.104E-03 -.620E-04 0.455E-03
0.182E+02 0.596E+02 0.730E+02 -.180E+02 -.627E+02 -.782E+02 -.180E+00 0.315E+01 0.501E+01 -.102E-03 -.966E-03 -.679E-03
0.258E+02 0.240E+02 0.429E+02 -.297E+02 -.226E+02 -.473E+02 0.392E+01 -.141E+01 0.443E+01 -.141E-03 -.468E-03 -.683E-03
0.218E+02 -.604E+02 0.237E+02 -.261E+02 0.644E+02 -.230E+02 0.432E+01 -.396E+01 -.727E+00 -.236E-03 -.173E-03 -.102E-03
0.924E+01 0.541E+02 0.875E+02 -.544E+01 -.573E+02 -.932E+02 -.394E+01 0.315E+01 0.561E+01 0.138E-03 0.692E-04 0.248E-03
-.584E+02 0.640E+01 -.903E+02 0.646E+02 -.922E+01 0.951E+02 -.610E+01 0.275E+01 -.465E+01 -.553E-04 0.612E-03 -.519E-03
0.544E+02 -.775E+02 -.325E+02 -.590E+02 0.804E+02 0.327E+02 0.477E+01 -.302E+01 -.643E-01 -.345E-03 0.459E-03 0.671E-04
0.169E+02 -.719E+02 0.304E+01 -.178E+02 0.764E+02 -.639E+01 0.801E+00 -.454E+01 0.341E+01 -.383E-03 0.207E-03 0.319E-03
-.540E+02 0.339E+02 -.308E+02 0.582E+02 -.370E+02 0.291E+02 -.425E+01 0.322E+01 0.192E+01 -.301E-03 -.839E-04 0.237E-03
-.148E+02 0.543E+02 -.780E+02 0.159E+02 -.572E+02 0.830E+02 -.128E+01 0.307E+01 -.492E+01 0.316E-04 -.464E-05 -.283E-04
-.878E+01 -.536E+02 0.453E+02 0.128E+02 0.575E+02 -.473E+02 -.419E+01 -.392E+01 0.197E+01 -.192E-03 -.913E-04 0.519E-03
-.982E+01 -.318E+02 0.955E+02 0.993E+01 0.334E+02 -.101E+03 -.191E+00 -.151E+01 0.572E+01 -.138E-03 -.348E-04 0.608E-03
0.509E+02 0.106E+02 0.773E+02 -.529E+02 -.138E+02 -.818E+02 0.198E+01 0.343E+01 0.437E+01 -.140E-03 0.231E-03 0.280E-03
0.178E+02 -.157E+02 -.302E+02 -.159E+02 0.182E+02 0.358E+02 -.173E+01 -.237E+01 -.556E+01 -.202E-05 -.115E-03 0.165E-03
0.118E+02 -.292E+02 -.100E+02 -.154E+02 0.316E+02 0.143E+02 0.376E+01 -.224E+01 -.435E+01 0.159E-03 -.364E-03 0.149E-03
0.438E+02 -.239E+02 0.749E+02 -.495E+02 0.242E+02 -.764E+02 0.570E+01 -.273E+00 0.143E+01 0.576E-04 -.159E-03 0.168E-03
-.407E+02 0.648E+01 -.726E+02 0.463E+02 -.665E+01 0.773E+02 -.566E+01 0.865E-01 -.469E+01 -.264E-03 -.318E-04 -.191E-03
-.223E+02 -.194E+02 -.724E+01 0.258E+02 0.235E+02 0.743E+01 -.370E+01 -.424E+01 -.208E+00 -.340E-03 -.189E-03 0.450E-03
0.149E+02 0.376E+02 -.769E+02 -.158E+02 -.415E+02 0.808E+02 0.114E+01 0.397E+01 -.392E+01 -.831E-04 0.112E-03 0.706E-03
0.355E+02 0.248E+02 0.194E+02 -.405E+02 -.278E+02 -.204E+02 0.492E+01 0.289E+01 0.111E+01 -.457E-06 -.227E-04 -.330E-05
-.381E+01 0.962E+01 0.946E+02 0.452E+01 -.654E+01 -.995E+02 -.527E+00 -.313E+01 0.480E+01 -.410E-03 -.246E-03 -.256E-03
-.326E+02 -.490E+02 0.202E+02 0.359E+02 0.537E+02 -.178E+02 -.319E+01 -.464E+01 -.241E+01 0.622E-05 0.274E-03 0.353E-03
0.349E+02 -.395E+01 0.797E+02 -.401E+02 0.534E+01 -.827E+02 0.523E+01 -.126E+01 0.283E+01 -.319E-03 0.468E-03 -.176E-03
0.274E+02 0.151E+02 0.820E+02 -.305E+02 -.194E+02 -.841E+02 0.299E+01 0.448E+01 0.216E+01 0.913E-04 -.195E-03 0.186E-03
-.315E+02 -.404E+01 -.618E+02 0.369E+02 0.293E+01 0.645E+02 -.531E+01 0.115E+01 -.254E+01 0.371E-03 -.799E-03 0.111E-03
0.198E+02 0.497E+01 0.969E+01 -.251E+02 -.474E+01 -.133E+02 0.522E+01 -.170E+00 0.331E+01 -.185E-04 -.223E-04 0.426E-03
0.323E+02 0.499E+02 -.665E+02 -.365E+02 -.521E+02 0.683E+02 0.464E+01 0.249E+01 -.214E+01 0.373E-04 -.219E-03 0.260E-03
0.194E+02 0.355E+02 -.770E+02 -.193E+02 -.383E+02 0.825E+02 -.508E-01 0.274E+01 -.525E+01 0.147E-03 -.283E-03 -.214E-04
-.602E+00 0.249E+00 -.293E+02 0.595E+00 0.414E+01 0.287E+02 0.918E-01 -.441E+01 0.436E+00 -.712E-04 -.756E-04 0.449E-03
-.439E+02 -.390E+02 -.636E+02 0.491E+02 0.434E+02 0.667E+02 -.539E+01 -.440E+01 -.305E+01 0.832E-04 -.125E-04 -.742E-04
0.343E+02 -.283E+02 -.212E+02 -.401E+02 0.290E+02 0.195E+02 0.560E+01 -.796E+00 0.165E+01 0.204E-03 0.120E-03 -.206E-03
0.160E+02 -.882E+02 -.611E+02 -.182E+02 0.933E+02 0.629E+02 0.202E+01 -.500E+01 -.173E+01 0.332E-03 0.657E-03 -.124E-03
-.466E+02 -.674E+02 -.347E+02 0.520E+02 0.688E+02 0.344E+02 -.537E+01 -.153E+01 0.287E+00 -.160E-03 0.329E-03 0.256E-03
-.211E+02 0.288E+02 0.335E+02 0.225E+02 -.347E+02 -.339E+02 -.126E+01 0.599E+01 0.643E+00 -.793E-04 -.402E-05 0.384E-03
-.256E+02 -.516E+02 -.672E+02 0.264E+02 0.546E+02 0.721E+02 -.884E+00 -.297E+01 -.501E+01 0.205E-03 0.947E-04 0.554E-03
-.189E+02 -.521E+02 -.332E+01 0.177E+02 0.578E+02 0.329E+01 0.114E+01 -.577E+01 -.499E-01 0.700E-04 0.474E-05 0.151E-03
0.359E+02 -.169E+02 0.390E+02 -.366E+02 0.184E+02 -.444E+02 0.712E+00 -.167E+01 0.552E+01 0.226E-03 -.961E-04 -.286E-03
0.254E+02 0.268E+02 -.275E+02 -.252E+02 -.270E+02 0.334E+02 -.943E-01 -.205E-01 -.585E+01 0.288E-03 0.760E-04 0.103E-03
0.621E+02 0.328E+02 0.858E+01 -.664E+02 -.349E+02 -.564E+01 0.439E+01 0.202E+01 -.306E+01 0.114E-03 -.848E-04 -.181E-03
0.657E+02 0.745E+01 0.118E+02 -.710E+02 -.834E+01 -.141E+02 0.528E+01 0.884E+00 0.221E+01 -.162E-03 -.183E-03 -.341E-03
-.504E+02 0.382E+02 -.651E+02 0.552E+02 -.429E+02 0.681E+02 -.495E+01 0.472E+01 -.289E+01 0.856E-04 0.149E-03 -.701E-03
0.701E+02 -.446E+01 -.717E+02 -.742E+02 0.508E+01 0.751E+02 0.429E+01 -.685E+00 -.349E+01 -.115E-03 -.851E-04 -.554E-04
-.447E+02 -.462E+02 -.430E+02 0.492E+02 0.495E+02 0.437E+02 -.454E+01 -.339E+01 -.610E+00 0.266E-04 0.106E-03 -.313E-03
-.330E+02 0.248E+02 0.296E+01 0.374E+02 -.249E+02 -.681E+01 -.457E+01 -.621E-01 0.385E+01 0.539E-04 -.164E-03 -.302E-03
0.639E+02 0.275E+02 -.243E+02 -.686E+02 -.312E+02 0.238E+02 0.466E+01 0.361E+01 0.385E+00 -.159E-03 -.570E-03 -.211E-03
-.153E+02 -.193E+02 -.713E+02 0.149E+02 0.198E+02 0.775E+02 0.401E+00 -.438E-01 -.618E+01 0.335E-03 0.213E-03 0.784E-04
0.197E-01 0.288E+02 0.391E+02 0.792E+00 -.339E+02 -.418E+02 -.951E+00 0.502E+01 0.303E+01 0.259E-03 -.186E-03 0.109E-03
0.109E+02 0.201E+02 0.577E+02 -.105E+02 -.206E+02 -.635E+02 -.397E+00 0.203E+00 0.582E+01 0.278E-03 0.697E-04 0.141E-03
0.286E+02 -.376E+02 0.387E+02 -.316E+02 0.415E+02 -.423E+02 0.308E+01 -.382E+01 0.348E+01 0.271E-04 0.219E-03 0.416E-03
-.739E+02 0.193E+02 -.570E+02 0.767E+02 -.228E+02 0.603E+02 -.277E+01 0.369E+01 -.336E+01 0.154E-03 0.113E-03 0.391E-03
-.402E+02 0.429E+01 -.767E+02 0.433E+02 -.237E+01 0.813E+02 -.317E+01 -.185E+01 -.461E+01 -.907E-04 -.430E-04 0.283E-03
0.297E+00 -.367E+02 -.346E+02 -.751E+00 0.425E+02 0.361E+02 0.438E+00 -.573E+01 -.153E+01 -.212E-03 -.679E-04 0.285E-03
0.880E+01 0.759E+02 -.310E+02 -.824E+01 -.819E+02 0.356E+02 -.619E+00 0.588E+01 -.458E+01 0.351E-04 -.109E-03 -.297E-03
-.657E+02 -.167E+03 -.287E+03 0.848E+02 0.206E+03 0.316E+03 -.192E+02 -.387E+02 -.294E+02 -.113E-02 -.272E-02 -.510E-02
0.357E+03 0.245E+03 -.194E+03 -.397E+03 -.284E+03 0.197E+03 0.393E+02 0.388E+02 -.266E+01 -.173E-02 0.126E-02 0.143E-02
-.106E+03 -.740E+02 0.407E+03 0.110E+03 0.102E+03 -.452E+03 -.354E+01 -.285E+02 0.446E+02 0.168E-02 0.198E-02 -.655E-04
-.142E+02 0.288E+03 -.446E+02 0.392E+02 -.333E+03 0.602E+02 -.250E+02 0.456E+02 -.155E+02 0.353E-03 0.205E-02 0.275E-02
0.563E+02 0.376E+03 0.137E+03 -.537E+02 -.412E+03 -.110E+03 -.261E+01 0.357E+02 -.263E+02 -.845E-03 -.306E-02 -.450E-02
-.260E+02 0.267E+03 -.329E+03 0.429E+01 -.307E+03 0.355E+03 0.216E+02 0.397E+02 -.266E+02 0.205E-03 -.427E-03 -.813E-03
0.129E+03 -.422E+03 -.198E+02 -.147E+03 0.467E+03 0.307E+00 0.182E+02 -.446E+02 0.196E+02 -.131E-02 0.670E-03 0.284E-02
0.117E+03 -.426E+02 -.361E+03 -.134E+03 0.396E+02 0.411E+03 0.179E+02 0.293E+01 -.506E+02 -.140E-02 0.937E-03 -.241E-02
-.595E+02 -.563E+01 -.598E+02 0.107E+03 -.386E+01 0.329E+02 -.471E+02 0.958E+01 0.270E+02 -.423E-03 0.395E-03 0.609E-03
-.198E+02 -.717E+02 0.286E+03 0.338E+02 0.684E+02 -.325E+03 -.142E+02 0.311E+01 0.396E+02 -.968E-03 -.231E-03 0.274E-02
-.807E+02 0.639E+01 -.240E+03 0.116E+03 -.210E+02 0.283E+03 -.353E+02 0.146E+02 -.433E+02 -.506E-03 0.853E-03 0.357E-02
0.980E+02 0.925E+02 0.414E+03 -.136E+03 -.120E+03 -.443E+03 0.381E+02 0.275E+02 0.289E+02 -.190E-02 0.207E-02 -.259E-02
0.637E+00 0.926E+02 -.512E+03 0.121E+02 -.789E+02 0.564E+03 -.126E+02 -.135E+02 -.513E+02 -.517E-04 -.167E-02 0.467E-02
0.106E+03 0.125E+03 0.364E+03 -.115E+03 -.104E+03 -.415E+03 0.885E+01 -.211E+02 0.497E+02 -.110E-02 -.199E-02 -.148E-03
0.316E+02 0.132E+02 0.339E+03 -.416E+02 -.391E+02 -.368E+03 0.103E+02 0.259E+02 0.284E+02 0.539E-03 -.198E-02 0.267E-02
0.189E+03 -.411E+02 0.142E+03 -.218E+03 0.163E+02 -.177E+03 0.291E+02 0.248E+02 0.342E+02 0.694E-04 -.193E-03 0.164E-02
-.841E+02 -.447E+03 -.329E+03 0.803E+02 0.498E+03 0.351E+03 0.388E+01 -.512E+02 -.220E+02 0.169E-02 0.286E-02 0.407E-02
-.200E+02 0.309E+03 -.159E+03 0.475E+01 -.359E+03 0.167E+03 0.152E+02 0.500E+02 -.773E+01 -.159E-03 -.605E-03 -.273E-02
-.879E+02 -.332E+03 -.294E+03 0.955E+02 0.379E+03 0.285E+03 -.767E+01 -.472E+02 0.947E+01 -.712E-03 0.477E-02 -.260E-02
-.197E+03 -.119E+03 0.146E+03 0.217E+03 0.154E+03 -.165E+03 -.208E+02 -.358E+02 0.182E+02 0.211E-02 0.207E-04 -.111E-02
-.919E+02 -.207E+03 -.336E+03 0.104E+03 0.251E+03 0.368E+03 -.119E+02 -.438E+02 -.321E+02 0.156E-02 0.212E-02 0.527E-04
0.809E+02 0.965E+02 0.106E+03 -.892E+02 -.114E+03 -.159E+03 0.810E+01 0.171E+02 0.517E+02 0.530E-03 -.246E-02 -.125E-02
0.103E+03 -.161E+03 -.153E+03 -.101E+03 0.180E+03 0.208E+03 -.169E+01 -.182E+02 -.540E+02 -.144E-02 0.894E-04 0.583E-03
-.106E+03 0.327E+03 -.923E+01 0.108E+03 -.376E+03 -.194E+02 -.270E+01 0.482E+02 0.284E+02 -.529E-03 -.144E-02 -.308E-02
0.482E+02 0.106E+03 0.931E+02 -.693E+02 -.122E+03 -.126E+03 0.212E+02 0.163E+02 0.326E+02 0.785E-03 0.147E-02 0.149E-02
0.233E+02 0.482E+02 -.211E+03 -.170E+02 -.502E+02 0.213E+03 -.612E+01 0.207E+01 -.185E+01 0.776E-03 0.199E-02 -.369E-02
0.709E+02 0.174E+03 0.239E+03 -.785E+02 -.178E+03 -.245E+03 0.753E+01 0.353E+01 0.572E+01 0.114E-02 0.122E-03 0.231E-02
-.101E+02 0.595E+01 -.164E+03 0.170E+02 -.516E+01 0.165E+03 -.672E+01 -.825E+00 -.119E+01 -.582E-03 0.719E-04 0.695E-03
-.552E+02 -.521E+02 -.260E+03 0.578E+02 0.556E+02 0.261E+03 -.275E+01 -.354E+01 -.104E+01 -.181E-02 0.682E-04 -.435E-03
-.501E+02 0.122E+02 0.195E+03 0.538E+02 -.892E+01 -.196E+03 -.361E+01 -.316E+01 0.958E+00 -.159E-02 0.119E-02 0.568E-03
0.608E+02 0.485E+01 -.145E+03 -.646E+02 0.780E+01 0.149E+03 0.388E+01 -.128E+02 -.397E+01 -.272E-03 -.441E-03 0.218E-02
-.209E+02 -.195E+03 -.382E+02 0.200E+02 0.197E+03 0.370E+02 0.997E+00 -.196E+01 0.118E+01 0.488E-03 0.202E-03 0.203E-02
-.698E+02 0.526E+02 -.303E+03 0.632E+02 -.613E+02 0.307E+03 0.646E+01 0.866E+01 -.377E+01 0.262E-03 0.147E-02 -.346E-02
-.453E+02 -.505E+02 -.757E+02 0.496E+02 0.494E+02 0.748E+02 -.431E+01 0.119E+01 0.871E+00 0.114E-02 0.250E-03 -.495E-03
0.620E+02 0.186E+03 -.117E+03 -.645E+02 -.188E+03 0.118E+03 0.240E+01 0.171E+01 -.592E+00 -.216E-03 -.184E-03 -.190E-02
0.213E+03 -.235E+03 0.165E+03 -.252E+03 0.259E+03 -.185E+03 0.390E+02 -.250E+02 0.206E+02 0.224E-02 -.128E-02 -.294E-02
-.358E+03 -.318E+03 0.474E+02 0.401E+03 0.349E+03 -.593E+02 -.425E+02 -.312E+02 0.119E+02 -.447E-03 -.329E-03 -.113E-02
-.130E+03 -.187E+03 -.132E+03 0.128E+03 0.189E+03 0.185E+03 0.254E+01 -.232E+01 -.535E+02 0.251E-02 0.284E-03 -.224E-02
-.769E+02 0.407E+03 0.208E+03 0.102E+03 -.464E+03 -.205E+03 -.258E+02 0.573E+02 -.278E+01 -.326E-03 -.377E-02 -.651E-03
-.556E+02 -.182E+01 0.971E+02 0.535E+02 0.884E+01 -.104E+03 0.214E+01 -.708E+01 0.753E+01 -.680E-03 -.175E-03 0.307E-02
-.538E+02 -.155E+03 -.151E+02 0.676E+02 0.196E+03 0.655E+02 -.139E+02 -.405E+02 -.502E+02 0.868E-03 0.288E-02 0.437E-02
0.127E+03 0.140E+03 -.147E+03 -.161E+03 -.168E+03 0.127E+03 0.345E+02 0.280E+02 0.201E+02 0.363E-03 -.577E-03 -.153E-03
0.133E+03 0.361E+03 -.419E+02 -.162E+03 -.399E+03 0.412E+01 0.292E+02 0.375E+02 0.377E+02 -.359E-03 0.360E-03 0.241E-02
-.661E+02 0.393E+03 -.530E+03 0.708E+02 -.416E+03 0.584E+03 -.477E+01 0.232E+02 -.542E+02 -.126E-04 -.159E-02 0.601E-03
0.158E+02 0.111E+02 0.507E+03 -.165E+02 -.619E+01 -.556E+03 0.788E+00 -.502E+01 0.493E+02 -.572E-03 -.110E-03 -.594E-03
0.571E+02 0.274E+03 0.132E+03 -.773E+02 -.320E+03 -.122E+03 0.205E+02 0.460E+02 -.933E+01 -.456E-03 -.665E-03 0.196E-02
-.197E+03 0.505E+02 0.149E+03 0.253E+03 -.550E+02 -.130E+03 -.562E+02 0.453E+01 -.186E+02 0.141E-03 -.731E-03 0.219E-02
-.111E+03 0.812E+00 -.467E+01 0.123E+03 -.178E+02 -.115E+02 -.122E+02 0.171E+02 0.161E+02 -.116E-02 -.151E-02 0.255E-02
-.188E+03 -.204E+03 0.342E+03 0.228E+03 0.243E+03 -.365E+03 -.400E+02 -.390E+02 0.228E+02 0.220E-02 0.154E-02 0.201E-03
-.141E+03 -.684E+02 -.248E+03 0.160E+03 0.512E+02 0.307E+03 -.194E+02 0.171E+02 -.583E+02 0.328E-03 -.271E-02 0.396E-02
-.274E+02 0.181E+02 0.516E+03 0.170E+02 -.360E+02 -.565E+03 0.105E+02 0.179E+02 0.496E+02 0.206E-02 0.568E-03 0.230E-03
-.244E+03 0.159E+03 -.164E+03 0.284E+03 -.191E+03 0.185E+03 -.396E+02 0.319E+02 -.205E+02 0.159E-02 -.252E-02 0.434E-02
-.189E+03 -.248E+03 0.187E+03 0.212E+03 0.291E+03 -.193E+03 -.237E+02 -.425E+02 0.637E+01 0.131E-02 -.315E-02 0.971E-03
0.317E+03 0.224E+03 0.111E+03 -.352E+03 -.260E+03 -.953E+02 0.344E+02 0.362E+02 -.159E+02 -.750E-03 -.529E-03 0.134E-02
-.405E+03 0.131E+03 0.340E+03 0.449E+03 -.155E+03 -.352E+03 -.446E+02 0.235E+02 0.117E+02 -.136E-02 0.357E-02 0.137E-02
0.335E+02 0.386E+02 0.471E+03 -.525E+02 -.207E+02 -.520E+03 0.193E+02 -.180E+02 0.494E+02 0.416E-03 0.302E-02 -.143E-02
-.143E+03 -.381E+03 0.147E+03 0.147E+03 0.431E+03 -.134E+03 -.397E+01 -.504E+02 -.129E+02 0.553E-02 -.275E-02 -.295E-02
-.108E+03 -.453E+02 0.289E+03 0.993E+02 0.452E+02 -.344E+03 0.920E+01 -.100E+00 0.547E+02 0.628E-02 -.175E-03 -.280E-02
-.548E+03 0.101E+03 0.182E+03 0.594E+03 -.124E+03 -.176E+03 -.465E+02 0.228E+02 -.669E+01 0.655E-02 0.131E-02 -.399E-02
-.430E+03 -.160E+03 -.346E+03 0.471E+03 0.176E+03 0.385E+03 -.408E+02 -.151E+02 -.386E+02 0.381E-02 0.126E-02 0.175E-03
0.280E+03 0.668E+02 -.379E+03 -.318E+03 -.775E+02 0.403E+03 0.382E+02 0.109E+02 -.242E+02 -.188E-03 0.227E-02 -.139E-02
-.388E+02 -.230E+03 -.906E+02 0.275E+02 0.277E+03 0.642E+02 0.114E+02 -.463E+02 0.266E+02 -.180E-02 0.450E-02 0.463E-03
-.215E+03 0.167E+02 0.312E+03 0.263E+03 -.294E+02 -.337E+03 -.474E+02 0.128E+02 0.257E+02 0.220E-02 -.869E-03 0.131E-02
0.204E+03 -.277E+03 0.469E+03 -.225E+03 0.319E+03 -.497E+03 0.214E+02 -.414E+02 0.285E+02 0.133E-03 0.217E-02 0.283E-02
0.326E+03 0.280E+03 0.290E+03 -.353E+03 -.320E+03 -.301E+03 0.265E+02 0.394E+02 0.107E+02 0.135E-02 -.121E-03 0.194E-02
-----------------------------------------------------------------------------------------------
0.384E+02 -.661E+02 -.109E+03 -.966E-12 -.142E-11 -.966E-12 -.385E+02 0.661E+02 0.109E+03 0.231E-01 0.120E-01 0.535E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.80127 0.72407 13.11331 -0.035190 0.015169 0.066137
13.17249 0.22757 10.20164 0.358650 -0.533841 0.081337
13.33993 13.19098 11.18700 -0.188678 -0.127667 0.002228
-0.13518 13.59684 12.76930 0.296714 -0.039363 0.094484
0.92848 0.93306 0.69410 0.023189 -0.101672 -0.060970
13.91234 12.92426 -0.09599 0.012951 0.022584 -0.005935
13.64011 -0.10768 8.88345 -0.032590 0.054694 0.245101
13.97466 12.10824 10.30055 -0.002759 0.090891 -0.235238
13.72224 13.75120 2.17505 -0.047349 -0.065401 -0.000800
13.59526 0.93842 2.70181 -0.052199 -0.214814 0.017671
12.73023 1.00252 3.79179 -0.025388 0.135891 -0.133410
13.27769 12.54408 2.72056 0.035761 0.107635 0.043306
12.38400 12.60171 3.76661 -0.109362 -0.032059 -0.149592
11.95762 13.82424 4.27320 -0.020188 0.111055 0.096821
10.17744 0.59762 5.26345 -0.059430 0.054664 -0.013355
10.09593 1.31446 6.48781 -0.008137 0.028645 -0.068804
9.17223 2.36723 6.65830 -0.019721 0.277190 0.011206
9.30455 0.88035 4.23042 0.111531 0.046804 0.170023
8.37849 1.90654 4.41773 -0.154902 -0.004463 -0.103296
8.33435 2.65901 5.60378 -0.014777 0.106815 0.006136
12.55829 2.40353 4.33740 -0.070625 -0.047990 -0.033024
10.89484 0.94433 7.55081 -0.143913 -0.202259 -0.155993
12.11646 6.45361 1.02005 0.021674 0.161943 -0.110892
12.22214 7.90605 1.55498 -0.063347 -0.054210 0.037583
13.20315 8.19243 0.39662 -0.068883 -0.039309 -0.014489
12.88042 6.81955 -0.19585 0.079223 0.231717 -0.134909
11.05022 5.53557 0.66451 0.000203 -0.015237 -0.083945
11.43842 6.86977 12.53388 -0.058608 0.189764 -0.005976
13.03942 8.03322 2.83026 -0.089704 -0.009543 0.126991
0.09431 8.29817 1.36414 -0.148567 0.040960 0.247050
9.46205 5.46552 12.27098 -0.208851 -0.343409 0.048296
8.26330 4.75968 12.80968 -0.030712 0.196810 0.164909
7.56869 3.90432 11.76849 0.021384 -0.069726 -0.013148
9.40180 5.82051 10.88916 0.138514 0.288444 -0.338504
8.48708 5.31303 10.00123 -0.079033 -0.150664 0.269382
7.45667 4.41357 10.40463 0.236952 -0.011473 -0.050196
5.29678 3.74642 9.37221 -0.061104 -0.095958 -0.161537
4.80788 3.01397 8.27314 -0.015877 -0.078125 -0.076074
3.44617 3.04460 7.97290 0.072571 -0.022659 -0.085972
4.38236 4.28266 10.26733 -0.036876 -0.052372 -0.235219
3.03458 4.29947 9.94411 0.045154 0.087466 -0.081888
2.55873 3.76252 8.75417 0.030759 0.077058 -0.064440
7.12869 2.69179 12.12296 -0.062638 0.003735 0.088139
5.58591 1.96701 7.54877 -0.159885 -0.045909 0.126616
10.53896 11.71026 9.91165 -0.100681 -0.269332 0.079990
9.22890 11.91197 10.80028 0.046809 -0.128787 -0.165227
8.45739 11.95923 9.47868 -0.120644 0.250166 -0.323754
9.66339 11.53327 8.65921 -0.123727 -0.088606 0.046029
11.23595 10.39353 10.08778 0.099997 0.022238 -0.545631
9.72183 10.07775 8.32398 -0.070709 0.253427 0.212194
9.08535 13.31189 11.37233 -0.175203 0.073463 0.076818
8.32330 13.44378 9.22868 -0.130987 -0.380372 0.141425
11.34070 8.27134 8.71106 -0.078558 -0.104397 0.007314
12.59639 7.96783 9.18362 -0.001186 0.101301 -0.000165
12.99462 6.63103 9.45577 0.017025 -0.077114 -0.047122
10.62811 7.25729 8.04479 0.012201 -0.204305 -0.133763
11.06378 5.94718 8.18029 0.013929 0.011338 0.031721
12.05357 5.57876 9.10102 -0.069970 0.089095 -0.154933
11.85977 3.66277 10.69947 0.193968 -0.302490 -0.077481
13.06364 3.29302 11.26966 0.336617 -0.220819 -0.042921
13.06297 2.70684 12.54168 0.175266 -0.101920 -0.318918
10.67200 3.18020 11.23955 0.141247 -0.149384 0.177061
10.68067 2.42616 12.42120 -0.112080 0.255286 0.115949
11.87244 2.26550 13.11261 0.287326 0.210209 0.110807
-0.23661 6.97209 10.49377 -0.086856 -0.113844 -0.028198
-0.18518 3.44862 10.70837 -0.053110 0.068916 -0.289594
7.63773 6.14333 13.02302 -0.083679 0.013016 -0.076354
6.84367 5.91079 1.51269 0.181012 0.123374 0.210599
7.81126 7.05658 1.53708 -0.140401 0.128878 0.133918
8.34283 7.26123 0.08071 -0.120921 0.005247 -0.069396
6.83611 6.65297 11.97434 0.037776 -0.020438 0.032073
7.31496 8.51939 13.17462 0.130148 0.093082 0.229725
7.34544 4.82031 2.22540 -0.101488 0.274150 0.038277
8.84805 6.57094 2.50611 -0.273577 -0.029990 -0.099183
6.36159 8.76975 10.80735 0.123069 0.013168 0.068622
6.20291 8.08303 9.59754 0.060848 -0.084137 -0.148429
5.66540 8.67429 8.46629 0.131189 -0.073463 -0.093186
6.08110 10.14053 10.82447 -0.010317 -0.041044 -0.048135
5.60188 10.75497 9.66358 -0.101017 0.009610 -0.039715
5.34032 10.03144 8.49194 0.011394 -0.218848 0.104132
3.68668 10.22918 6.79657 0.139328 -0.102109 -0.095803
3.55559 10.46779 5.42237 -0.149350 0.088441 0.147358
2.34198 10.18462 4.79401 -0.143584 -0.074017 0.042159
2.64709 9.64225 7.51723 0.159427 0.054220 -0.023861
1.47640 9.27648 6.86497 -0.060221 0.185131 0.069045
1.31593 9.56423 5.51128 -0.141924 0.124723 -0.021270
5.47447 7.67127 7.34559 -0.295786 0.145749 0.057322
4.66010 11.12585 4.65934 0.148051 0.066292 0.051172
2.95039 5.54911 2.44552 -0.230839 0.043420 0.350409
4.21013 4.80548 2.96594 0.112131 -0.016927 -0.015079
4.14616 3.87121 1.74767 0.047430 0.016199 0.070547
2.83368 4.58984 1.26258 0.050554 0.009352 0.055884
3.38047 6.86751 1.87162 -0.218357 -0.696816 -0.569658
3.03966 5.44235 0.03656 0.173644 0.331970 0.922687
4.13636 3.91939 4.18891 -0.266561 -0.488457 -1.955628
4.09319 2.46459 2.30766 0.036426 0.587407 0.573427
3.32799 7.93525 13.38502 -0.164681 -0.359222 -0.231598
3.51637 9.14582 0.12725 -0.094758 -0.138100 -0.204788
3.01022 10.36508 13.15723 0.108962 -0.049184 -0.227655
3.40397 7.82471 11.98196 0.119932 0.089817 0.004639
3.28819 8.98331 11.23093 0.036743 -0.179888 -0.140739
3.07411 10.25826 11.74887 -0.153719 -0.062523 -0.131878
3.21685 12.49094 10.68648 0.095891 0.015271 0.004790
2.64954 13.38473 9.72082 -0.096238 -0.406241 0.175031
2.79871 0.69541 10.01709 0.085065 0.187827 -0.005826
4.10017 13.00352 11.63388 -0.199124 -0.050190 0.065220
4.30030 0.33640 11.84977 0.103208 -0.358424 0.088290
3.47013 1.18629 11.13386 0.094546 -0.064853 0.111834
2.95292 11.46943 0.20214 -0.826121 -0.324454 0.133547
2.35378 13.06662 8.26803 0.036741 0.049823 0.256544
1.59583 1.20919 12.56110 -0.082701 -0.054797 -0.013739
12.69696 1.15038 10.49302 -0.102980 0.022529 -0.103006
12.48624 12.70800 11.71579 0.111604 0.193539 0.015686
0.59090 12.80198 12.53322 -0.231554 -0.120456 -0.151624
14.03853 1.84007 2.29217 -0.016335 0.013661 0.056745
13.56598 11.59575 2.27795 0.022345 -0.019949 0.005016
11.91105 11.70252 4.14178 -0.059395 -0.205732 0.199589
9.05280 2.76156 7.68275 0.010215 0.086972 -0.280779
9.34815 0.30145 3.31153 0.012506 0.004010 -0.149211
7.67020 2.14134 3.62166 0.015240 -0.019120 0.034200
7.54863 3.40133 5.73277 0.050189 0.101619 -0.092370
-0.10189 12.30261 8.57589 -0.139273 -0.068002 -0.071685
10.53642 6.97332 3.43078 0.101260 -0.067922 0.167329
11.28978 8.49349 1.58007 0.176712 -0.125927 0.112162
13.06144 9.07589 -0.24673 -0.020210 -0.072480 0.064785
13.39225 6.26181 13.24345 -0.075046 0.095736 0.218466
8.80131 4.12149 -0.08290 -0.108473 0.148788 0.024766
10.15534 6.51140 10.52151 -0.137978 -0.068024 0.044249
8.52105 5.59484 8.95380 -0.076016 0.074488 -0.060752
3.08986 2.40917 7.16491 -0.040310 0.161408 -0.157761
4.68484 4.68966 11.21243 0.120101 0.132246 0.106499
2.36695 4.70268 10.69038 0.184569 0.146282 -0.126870
1.50446 3.81167 8.49308 0.041414 -0.032179 -0.072209
0.69910 8.35164 3.41903 -0.061902 -0.081288 -0.052341
11.26307 12.53914 9.95456 -0.200034 -0.105231 -0.010702
9.01248 11.13414 11.54653 0.182215 0.076593 -0.065826
7.53151 11.42267 9.28603 -0.057814 -0.027398 0.127440
9.78930 12.12246 7.74683 0.179384 -0.050544 -0.080391
13.18717 8.77519 9.60199 0.096775 0.101930 -0.080436
9.69406 7.46159 7.53022 0.012037 0.137101 -0.093232
10.48757 5.11297 7.77049 -0.031609 0.177781 -0.014911
14.02063 2.49687 12.99931 0.096558 0.036688 0.167732
9.75228 3.24935 10.67796 -0.121589 0.056659 -0.324541
9.76005 1.97236 12.83155 0.418419 0.245796 -0.341966
12.21105 1.69791 0.27054 -0.020006 -0.138155 0.261721
8.74815 1.21843 10.18994 0.084737 -0.021049 -0.205082
5.93564 4.92957 13.48632 -0.158436 -0.015999 0.064582
5.82219 6.04437 1.20118 -0.161823 -0.050287 -0.108282
7.42743 8.02967 1.88476 -0.105430 0.053045 0.118556
9.40866 7.55090 0.04400 -0.007517 -0.078915 -0.005101
6.44119 7.03625 9.47449 0.119924 0.132190 0.294070
6.23843 10.70722 11.74451 -0.033142 0.006237 -0.112889
5.39245 11.82485 9.67530 -0.028744 -0.049813 -0.080857
2.20010 10.48899 3.75305 0.052692 -0.164625 0.073146
2.68862 9.62442 8.60098 0.111641 -0.205580 0.044669
0.63809 8.88722 7.45086 0.096563 -0.079499 -0.117571
0.33763 9.38964 5.06750 -0.042598 -0.004753 -0.052488
9.30475 4.71111 3.28837 -0.086642 0.085455 0.072984
2.09928 5.69019 3.13052 0.128573 -0.065094 0.002695
5.08298 5.46016 3.07620 -0.039703 -0.026558 0.103277
4.97531 3.90125 1.04590 -0.137909 -0.092643 0.003512
1.95723 3.94401 1.18278 -0.045447 -0.079334 -0.135587
3.43793 9.18494 1.20498 0.028223 0.405681 0.073444
3.58037 6.90137 11.43133 -0.139161 -0.074883 0.327075
3.35651 8.94269 10.14793 0.076444 -0.285822 0.005170
2.24468 1.37833 9.38293 0.063977 0.032739 -0.074837
4.61917 12.28530 12.27530 0.030817 0.211735 0.008237
4.89533 0.68108 12.69473 -0.066030 0.070480 -0.020341
3.38566 2.23012 11.41430 -0.016799 0.104851 -0.037621
4.15528 1.80301 4.33009 -0.063003 -0.091467 -0.007098
1.34746 1.86125 1.40206 -0.029517 -0.036111 -0.064566
13.04747 12.06519 -0.01778 -0.140778 -0.208113 0.112677
13.70590 0.54231 7.83216 0.141939 -0.118064 -0.040563
0.09280 11.26209 10.96955 -0.073674 0.086367 0.073218
10.98058 13.69373 5.23602 0.007747 -0.057782 0.155539
10.48098 4.63778 1.29245 -0.073609 -0.039357 0.150117
10.95242 7.91792 12.05582 0.050139 -0.156239 0.124197
12.61597 7.95588 3.98592 0.100955 -0.069669 -0.222119
1.15305 8.08309 0.80430 -0.054817 0.084502 0.133383
6.66712 4.02452 9.40438 -0.110351 -0.109901 0.138185
11.99191 10.07348 10.97262 0.202127 -0.023513 0.046472
8.91119 9.43475 7.67767 -0.117177 -0.002716 -0.450779
9.36843 13.65005 12.51088 0.133398 0.139871 0.396462
8.14935 13.90760 8.11343 -0.148804 0.091549 -0.468950
11.88714 4.26647 9.43891 0.196457 -0.011393 -0.123944
6.21674 5.99648 11.12007 -0.066561 0.010975 -0.121429
7.22684 9.64760 13.63070 0.062515 0.113958 -0.099281
7.00566 3.65247 2.43672 -0.054499 -0.079879 0.041927
9.82549 7.35730 2.86927 -0.060788 0.254309 0.059606
4.86079 10.67144 7.38250 -0.165876 -0.049568 -0.107788
3.64484 7.84660 2.53207 0.339682 0.680322 0.613825
2.54501 5.17131 12.69135 -0.238662 -0.057685 -0.690189
4.16610 4.28113 5.33158 -0.095886 0.434524 1.639758
4.15619 1.41376 1.71018 0.057056 -0.563937 -0.258860
2.85248 11.16179 10.70607 0.159308 0.282959 -0.075155
-0.09359 13.91971 1.26024 0.125761 0.013586 -0.035246
13.81951 12.54184 9.01009 -0.151827 0.149523 -0.011979
10.46381 5.85624 13.07195 0.218482 -0.035798 0.000321
-0.08688 8.36997 2.76183 -0.083267 -0.009641 -0.063413
10.85561 9.55858 8.95463 0.017974 0.146949 0.087319
8.75578 0.11050 10.31707 0.037131 -0.103853 0.002990
6.81028 8.05997 11.95649 0.064607 0.231342 0.030620
8.61712 5.34322 2.86837 -0.114242 -0.033185 0.104515
3.49771 6.73795 0.45642 0.017493 0.105841 -0.069994
4.07455 2.60444 3.70643 -0.068956 -0.010072 0.135153
11.47408 3.08075 3.81786 -0.132115 -0.174455 0.084291
13.62907 3.17774 4.01762 0.224131 0.148603 0.079593
12.44221 2.45057 5.69266 0.072205 0.031086 0.066047
11.22198 13.78394 7.71090 -0.257311 0.127381 0.125159
8.75847 2.43930 9.52649 0.003144 -0.056489 0.207893
11.17347 1.70938 8.54689 -0.084027 -0.006416 0.159875
5.24685 4.36704 13.09858 0.211210 0.196038 0.313315
6.48805 1.87626 11.31433 0.078907 -0.150272 -0.082354
7.25417 2.17330 13.34032 -0.031598 -0.037682 -0.126222
5.56017 2.08663 6.17143 0.039361 -0.115417 0.207148
5.01712 0.73619 7.80632 0.291773 0.150664 -0.132946
6.86078 1.90115 7.94169 -0.202577 0.053499 -0.157399
12.09563 5.91754 11.51810 0.072588 0.110916 -0.070910
0.62467 7.83187 9.99505 0.343335 0.109826 -0.100725
0.15632 6.63013 11.68217 -0.211006 -0.060363 -0.010950
14.00028 2.82762 9.10785 0.049618 -0.011566 0.649621
0.78022 2.65859 11.21925 0.176364 -0.191197 -0.042876
0.41498 4.66341 10.51004 -0.317429 0.222455 -0.152484
4.58100 6.72088 7.78529 0.163156 -0.102511 -0.261838
6.65392 7.03358 7.06709 0.088914 -0.246093 0.016237
5.00884 8.13192 6.16310 0.230102 -0.106253 0.075169
4.77296 12.45163 4.99628 0.341807 -0.006208 0.171292
4.41039 11.10910 3.33527 0.073017 -0.148597 -0.391453
5.88811 10.52751 4.83373 -0.289176 0.318649 0.041954
3.89896 11.81217 1.07911 0.408283 0.161975 0.298968
1.79398 11.15363 0.95434 0.590691 0.188663 -0.198362
2.30958 12.64876 13.31837 0.018907 0.032909 0.163670
3.50212 12.72217 7.63831 -0.011401 0.157679 0.038565
2.01124 0.08411 7.51482 -0.034107 0.023511 0.170149
1.49959 12.00708 8.01871 0.132757 -0.125875 0.025372
-----------------------------------------------------------------------------------
total drift: 0.005460 0.008439 -0.010991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1558.8877587356 eV
energy without entropy= -1558.8172077344 energy(sigma->0) = -1558.86424174
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) : 0.1210978E+01 (-0.2527525E+02)
number of electron 910.0000032 magnetization
augmentation part 67.3842267 magnetization
free energy = -0.155767677956E+04 energy without entropy= -0.155761188811E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1347
total energy-change (2. order) :-0.4057786E+00 (-0.1083391E+01)
number of electron 910.0000032 magnetization
augmentation part 67.7090526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
0.7596
free energy = -0.155808255813E+04 energy without entropy= -0.155799633177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) :-0.1316577E+00 (-0.6023062E+00)
number of electron 910.0000032 magnetization
augmentation part 67.7385794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
0.9745 0.3552
free energy = -0.155821421579E+04 energy without entropy= -0.155826458614E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1365
total energy-change (2. order) : 0.1704668E+00 (-0.1777483E+00)
number of electron 910.0000032 magnetization
augmentation part 67.7681602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5794
1.0074 0.4278 0.3030
free energy = -0.155804374895E+04 energy without entropy= -0.155795218457E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1410
total energy-change (2. order) : 0.1351651E+00 (-0.1283568E+00)
number of electron 910.0000032 magnetization
augmentation part 67.7498366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6785
0.9788 0.9788 0.5585 0.1979
free energy = -0.155790858384E+04 energy without entropy= -0.155792874597E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3330586E-01 (-0.1271551E+00)
number of electron 910.0000033 magnetization
augmentation part 67.7824448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
1.7504 1.1548 0.3069 0.3069 0.1944
free energy = -0.155794188971E+04 energy without entropy= -0.155786971054E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) : 0.5215423E-01 (-0.7443517E-01)
number of electron 910.0000032 magnetization
augmentation part 67.7763054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
1.8014 1.2234 0.4132 0.4132 0.2162 0.2162
free energy = -0.155788973547E+04 energy without entropy= -0.155781400682E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4769310E-01 (-0.6393727E-01)
number of electron 910.0000032 magnetization
augmentation part 67.7455409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
1.9660 1.2214 0.4653 0.4653 0.2801 0.2104 0.2104
free energy = -0.155784204238E+04 energy without entropy= -0.155776211232E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1275
total energy-change (2. order) :-0.1166151E-01 (-0.6793071E-02)
number of electron 910.0000032 magnetization
augmentation part 67.7353193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7323
2.2950 1.0352 1.0352 0.4160 0.4160 0.2108 0.2250 0.2250
free energy = -0.155785370389E+04 energy without entropy= -0.155780335012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) : 0.1147222E-01 (-0.2824114E-02)
number of electron 910.0000032 magnetization
augmentation part 67.7510560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
2.2041 1.4905 0.9899 0.9899 0.4160 0.4160 0.2099 0.2241 0.2241
free energy = -0.155784223166E+04 energy without entropy= -0.155776541374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.1191534E-02 (-0.2860288E-03)
number of electron 910.0000032 magnetization
augmentation part 67.7548105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
2.2186 1.8436 1.0408 0.8137 0.8137 0.4128 0.4128 0.2096 0.2243 0.2243
free energy = -0.155784342320E+04 energy without entropy= -0.155776843084E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1419
total energy-change (2. order) : 0.5487809E-04 (-0.4904288E-03)
number of electron 910.0000032 magnetization
augmentation part 67.7562990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
2.4618 1.9105 1.0615 1.0615 0.9327 0.9327 0.4135 0.4135 0.2095 0.2244
0.2244
free energy = -0.155784336832E+04 energy without entropy= -0.155776278056E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.4234049E-04 (-0.1545056E-03)
number of electron 910.0000032 magnetization
augmentation part 67.7526945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
2.5621 2.0695 1.3281 0.9599 0.9599 0.8675 0.7927 0.4135 0.4135 0.2244
0.2244 0.2095
free energy = -0.155784332598E+04 energy without entropy= -0.155776555761E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) :-0.5382876E-04 (-0.1665914E-04)
number of electron 910.0000032 magnetization
augmentation part 67.7520226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9380
2.6881 2.1412 1.4222 0.9781 0.9781 0.9461 0.7774 0.7774 0.4136 0.4136
0.2244 0.2244 0.2095
free energy = -0.155784337981E+04 energy without entropy= -0.155776502578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) :-0.4321183E-04 (-0.6827409E-05)
number of electron 910.0000032 magnetization
augmentation part 67.7524153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
2.9949 2.4320 1.7424 1.2097 1.0397 1.0397 0.8848 0.8848 0.7476 0.4136
0.4136 0.2244 0.2244 0.2095
free energy = -0.155784342302E+04 energy without entropy= -0.155776556509E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.2630283E-04 (-0.9904541E-05)
number of electron 910.0000032 magnetization
augmentation part 67.7530999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
3.4348 2.4831 1.8558 1.3652 1.0518 1.0518 0.9429 0.8691 0.8691 0.6915
0.4136 0.4136 0.2244 0.2244 0.2095
free energy = -0.155784344932E+04 energy without entropy= -0.155776487100E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.7668386E-05 (-0.1300103E-05)
number of electron 910.0000032 magnetization
augmentation part 67.7530999 magnetization
free energy = -0.155784345699E+04 energy without entropy= -0.155776494666E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -54.2724 2 -54.0610 3 -54.6161 4 -54.6634 5 -56.4084
6 -56.7288 7 -56.1406 8 -56.4436 9 -55.4064 10 -54.5441
11 -55.1935 12 -54.5461 13 -54.5081 14 -56.3110 15 -56.6740
16 -55.5999 17 -54.8149 18 -54.7938 19 -54.7932 20 -54.4907
21 -60.0498 22 -60.1311 23 -54.6045 24 -55.0662 25 -54.5995
26 -54.3972 27 -56.9166 28 -57.0669 29 -57.4017 30 -57.1264
31 -56.4564 32 -55.5424 33 -55.2961 34 -54.9914 35 -54.7684
36 -57.3191 37 -55.8214 38 -54.3294 39 -53.8867 40 -53.6542
41 -53.5475 42 -53.6348 43 -58.7204 44 -59.1605 45 -54.9243
46 -54.6595 47 -54.4350 48 -54.6932 49 -57.0339 50 -57.0499
51 -56.4731 52 -56.3621 53 -55.9044 54 -55.1740 55 -56.0937
56 -54.9914 57 -54.8577 58 -56.8971 59 -56.0013 60 -54.8031
61 -54.3783 62 -53.9235 63 -54.1423 64 -54.1580 65 -60.1395
66 -59.9320 67 -55.2880 68 -54.0075 69 -55.3406 70 -55.3857
71 -56.9699 72 -57.2521 73 -56.4669 74 -58.2742 75 -55.6857
76 -54.4526 77 -54.9277 78 -54.5733 79 -54.4658 80 -56.0065
81 -55.7148 82 -54.4231 83 -54.2020 84 -54.0387 85 -54.1190
86 -53.9707 87 -59.5989 88 -59.1671 89 -54.8844 90 -54.6129
91 -54.4229 92 -54.7031 93 -57.0192 94 -57.0294 95 -56.4900
96 -56.5453 97 -55.5387 98 -54.3456 99 -54.9843 100 -54.4031
101 -54.2595 102 -56.1294 103 -55.9670 104 -54.6666 105 -54.0785
106 -54.0730 107 -53.9907 108 -53.7098 109 -59.7390 110 -59.6643
111 -37.5222 112 -37.3567 113 -37.6582 114 -37.9535 115 -37.5975
116 -37.7028 117 -37.8148 118 -37.4292 119 -37.9333 120 -37.4922
121 -37.5491 122 -39.4354 123 -41.6272 124 -38.0033 125 -37.4992
126 -37.4595 127 -38.0492 128 -38.1771 129 -37.9131 130 -37.1150
131 -36.9082 132 -36.8493 133 -37.0322 134 -40.3008 135 -37.9561
136 -37.6070 137 -37.7029 138 -37.8235 139 -38.2193 140 -37.8994
141 -38.1326 142 -37.5919 143 -36.7858 144 -37.3747 145 -37.3567
146 -37.4307 147 -40.9942 148 -37.9487 149 -38.1294 150 -38.1862
151 -37.7673 152 -37.7472 153 -37.7802 154 -37.4115 155 -37.5956
156 -37.4278 157 -37.5098 158 -40.7584 159 -38.0799 160 -37.6664
161 -37.4363 162 -37.4611 163 -37.1724 164 -37.4533 165 -37.7610
166 -37.2951 167 -37.6736 168 -37.1537 169 -36.9951 170 -40.0968
171 -75.2074 172 -75.4697 173 -74.7946 174 -75.1681 175 -77.8223
176 -75.5654 177 -74.6176 178 -76.2048 179 -75.7742 180 -77.8299
181 -75.6364 182 -75.6504 183 -75.0584 184 -74.9085 185 -77.5800
186 -76.0745 187 -75.9012 188 -75.0613 189 -78.6636 190 -77.1002
191 -75.2578 192 -75.3659 193 -74.2879 194 -74.8061 195 -77.4336
196 -70.3972 197 -69.6363 198 -70.5413 199 -70.6898 200 -70.9942
201 -69.4043 202 -70.9144 203 -71.1491 204 -71.1653 205 -70.5077
206 -81.8577 207 -81.7901 208 -81.9848 209 -83.8178 210 -77.2087
211 -83.4750 212 -80.7311 213 -82.5425 214 -82.6242 215 -81.1044
216 -81.0721 217 -81.1564 218 -79.6386 219 -83.3172 220 -83.6566
221 -81.9097 222 -81.7947 223 -82.0763 224 -81.3339 225 -81.1850
226 -81.6706 227 -80.9917 228 -80.9971 229 -81.1358 230 -81.1285
231 -81.8983 232 -81.9113 233 -81.3674 234 -81.5638 235 -81.6963
E-fermi : 0.2539 XC(G=0): -7.5450 alpha+bet : -6.2711
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.6882 2.00000
2 -29.4301 2.00000
3 -28.5127 2.00000
4 -28.3721 2.00000
5 -28.2080 2.00000
6 -28.2022 2.00000
7 -27.9695 2.00000
8 -27.9443 2.00000
9 -27.8527 2.00000
10 -27.6923 2.00000
11 -27.5650 2.00000
12 -27.4312 2.00000
13 -26.7776 2.00000
14 -26.1350 2.00000
15 -26.0698 2.00000
16 -26.0144 2.00000
17 -25.9963 2.00000
18 -25.8327 2.00000
19 -25.6806 2.00000
20 -25.6676 2.00000
21 -25.5675 2.00000
22 -25.3920 2.00000
23 -25.3851 2.00000
24 -25.2895 2.00000
25 -25.2354 2.00000
26 -25.1891 2.00000
27 -25.1402 2.00000
28 -25.0521 2.00000
29 -24.1582 2.00000
30 -24.1477 2.00000
31 -23.4526 2.00000
32 -23.3206 2.00000
33 -22.9575 2.00000
34 -22.8257 2.00000
35 -22.7487 2.00000
36 -22.6078 2.00000
37 -22.5759 2.00000
38 -22.2634 2.00000
39 -22.0311 2.00000
40 -21.9995 2.00000
41 -21.9904 2.00000
42 -21.8424 2.00000
43 -21.8202 2.00000
44 -21.6028 2.00000
45 -21.5034 2.00000
46 -21.4725 2.00000
47 -21.4208 2.00000
48 -21.2660 2.00000
49 -21.2096 2.00000
50 -20.9591 2.00000
51 -20.9263 2.00000
52 -20.8460 2.00000
53 -20.7945 2.00000
54 -20.6945 2.00000
55 -20.0279 2.00000
56 -19.8530 2.00000
57 -19.7903 2.00000
58 -19.7672 2.00000
59 -19.5867 2.00000
60 -19.4964 2.00000
61 -19.4540 2.00000
62 -19.3759 2.00000
63 -18.7260 2.00000
64 -18.7016 2.00000
65 -18.1936 2.00000
66 -18.0753 2.00000
67 -18.0342 2.00000
68 -17.8777 2.00000
69 -17.6810 2.00000
70 -17.5236 2.00000
71 -17.4170 2.00000
72 -17.3808 2.00000
73 -17.3639 2.00000
74 -17.1899 2.00000
75 -17.1376 2.00000
76 -16.9868 2.00000
77 -16.8070 2.00000
78 -16.7576 2.00000
79 -16.6518 2.00000
80 -16.2414 2.00000
81 -16.0169 2.00000
82 -15.8141 2.00000
83 -15.7910 2.00000
84 -15.6431 2.00000
85 -15.3457 2.00000
86 -15.3248 2.00000
87 -15.2310 2.00000
88 -15.1737 2.00000
89 -15.1538 2.00000
90 -14.9804 2.00000
91 -14.9029 2.00000
92 -14.8748 2.00000
93 -14.6676 2.00000
94 -14.6472 2.00000
95 -14.6296 2.00000
96 -14.4586 2.00000
97 -14.3058 2.00000
98 -14.2191 2.00000
99 -14.1598 2.00000
100 -14.1044 2.00000
101 -14.0046 2.00000
102 -13.8311 2.00000
103 -13.7628 2.00000
104 -13.5085 2.00000
105 -13.4947 2.00000
106 -13.4202 2.00000
107 -13.3366 2.00000
108 -13.3142 2.00000
109 -13.2810 2.00000
110 -13.2557 2.00000
111 -13.2476 2.00000
112 -13.0054 2.00000
113 -12.9090 2.00000
114 -12.8062 2.00000
115 -12.7669 2.00000
116 -12.6715 2.00000
117 -12.6395 2.00000
118 -12.5591 2.00000
119 -12.4151 2.00000
120 -12.2607 2.00000
121 -12.1638 2.00000
122 -12.1276 2.00000
123 -12.0148 2.00000
124 -11.9825 2.00000
125 -11.9395 2.00000
126 -11.8881 2.00000
127 -11.8251 2.00000
128 -11.8076 2.00000
129 -11.7786 2.00000
130 -11.6701 2.00000
131 -11.6587 2.00000
132 -11.5859 2.00000
133 -11.5459 2.00000
134 -11.3751 2.00000
135 -11.2964 2.00000
136 -11.2699 2.00000
137 -11.2547 2.00000
138 -11.2264 2.00000
139 -11.1504 2.00000
140 -11.0272 2.00000
141 -10.9921 2.00000
142 -10.9807 2.00000
143 -10.8301 2.00000
144 -10.7779 2.00000
145 -10.7609 2.00000
146 -10.7045 2.00000
147 -10.6909 2.00000
148 -10.6493 2.00000
149 -10.6249 2.00000
150 -10.6077 2.00000
151 -10.5605 2.00000
152 -10.5271 2.00000
153 -10.4804 2.00000
154 -10.4648 2.00000
155 -10.4035 2.00000
156 -10.3777 2.00000
157 -10.3774 2.00000
158 -10.2919 2.00000
159 -10.2685 2.00000
160 -10.2166 2.00000
161 -10.1921 2.00000
162 -10.1637 2.00000
163 -10.0241 2.00000
164 -9.9905 2.00000
165 -9.9504 2.00000
166 -9.9357 2.00000
167 -9.9132 2.00000
168 -9.8845 2.00000
169 -9.8547 2.00000
170 -9.8073 2.00000
171 -9.6967 2.00000
172 -9.6641 2.00000
173 -9.6239 2.00000
174 -9.6098 2.00000
175 -9.5765 2.00000
176 -9.5533 2.00000
177 -9.4594 2.00000
178 -9.4491 2.00000
179 -9.4160 2.00000
180 -9.3829 2.00000
181 -9.3409 2.00000
182 -9.3214 2.00000
183 -9.2996 2.00000
184 -9.2747 2.00000
185 -9.1983 2.00000
186 -9.1693 2.00000
187 -9.1256 2.00000
188 -9.1050 2.00000
189 -9.0028 2.00000
190 -8.9750 2.00000
191 -8.9662 2.00000
192 -8.8459 2.00000
193 -8.8385 2.00000
194 -8.7956 2.00000
195 -8.7396 2.00000
196 -8.6805 2.00000
197 -8.6427 2.00000
198 -8.6077 2.00000
199 -8.5473 2.00000
200 -8.4792 2.00000
201 -8.4032 2.00000
202 -8.3526 2.00000
203 -8.3394 2.00000
204 -8.3090 2.00000
205 -8.1975 2.00000
206 -8.1440 2.00000
207 -8.1039 2.00000
208 -8.0904 2.00000
209 -8.0000 2.00000
210 -7.9143 2.00000
211 -7.8613 2.00000
212 -7.8150 2.00000
213 -7.7621 2.00000
214 -7.7220 2.00000
215 -7.6961 2.00000
216 -7.6212 2.00000
217 -7.6025 2.00000
218 -7.5576 2.00000
219 -7.5049 2.00000
220 -7.4742 2.00000
221 -7.4306 2.00000
222 -7.4061 2.00000
223 -7.3292 2.00000
224 -7.3178 2.00000
225 -7.2915 2.00000
226 -7.2513 2.00000
227 -7.2171 2.00000
228 -7.1667 2.00000
229 -7.1310 2.00000
230 -7.1059 2.00000
231 -7.0960 2.00000
232 -7.0744 2.00000
233 -7.0434 2.00000
234 -6.9887 2.00000
235 -6.9770 2.00000
236 -6.9256 2.00000
237 -6.9143 2.00000
238 -6.8982 2.00000
239 -6.8713 2.00000
240 -6.8541 2.00000
241 -6.8232 2.00000
242 -6.8011 2.00000
243 -6.7764 2.00000
244 -6.7546 2.00000
245 -6.7408 2.00000
246 -6.7355 2.00000
247 -6.6766 2.00000
248 -6.6537 2.00000
249 -6.6483 2.00000
250 -6.6181 2.00000
251 -6.6002 2.00000
252 -6.5646 2.00000
253 -6.5161 2.00000
254 -6.5025 2.00000
255 -6.4939 2.00000
256 -6.4740 2.00000
257 -6.4595 2.00000
258 -6.4354 2.00000
259 -6.4210 2.00000
260 -6.3894 2.00000
261 -6.3432 2.00000
262 -6.3343 2.00000
263 -6.3280 2.00000
264 -6.3175 2.00000
265 -6.3042 2.00000
266 -6.2855 2.00000
267 -6.2630 2.00000
268 -6.2580 2.00000
269 -6.2308 2.00000
270 -6.1832 2.00000
271 -6.1600 2.00000
272 -6.1571 2.00000
273 -6.1312 2.00000
274 -6.1025 2.00000
275 -6.0738 2.00000
276 -6.0698 2.00000
277 -6.0431 2.00000
278 -6.0252 2.00000
279 -5.9891 2.00000
280 -5.9625 2.00000
281 -5.9423 2.00000
282 -5.9159 2.00000
283 -5.8998 2.00000
284 -5.8762 2.00000
285 -5.8701 2.00000
286 -5.8603 2.00000
287 -5.8489 2.00000
288 -5.8164 2.00000
289 -5.8099 2.00000
290 -5.7914 2.00000
291 -5.7775 2.00000
292 -5.7534 2.00000
293 -5.7409 2.00000
294 -5.7023 2.00000
295 -5.6905 2.00000
296 -5.6675 2.00000
297 -5.6673 2.00000
298 -5.6491 2.00000
299 -5.6044 2.00000
300 -5.5886 2.00000
301 -5.5519 2.00000
302 -5.5428 2.00000
303 -5.5377 2.00000
304 -5.5178 2.00000
305 -5.4797 2.00000
306 -5.4695 2.00000
307 -5.4390 2.00000
308 -5.4350 2.00000
309 -5.3912 2.00000
310 -5.3625 2.00000
311 -5.3495 2.00000
312 -5.3266 2.00000
313 -5.3123 2.00000
314 -5.2980 2.00000
315 -5.2583 2.00000
316 -5.2520 2.00000
317 -5.2314 2.00000
318 -5.1996 2.00000
319 -5.1831 2.00000
320 -5.1733 2.00000
321 -5.1611 2.00000
322 -5.1384 2.00000
323 -5.1065 2.00000
324 -5.0942 2.00000
325 -5.0889 2.00000
326 -5.0652 2.00000
327 -5.0327 2.00000
328 -5.0032 2.00000
329 -4.9922 2.00000
330 -4.9782 2.00000
331 -4.9637 2.00000
332 -4.9377 2.00000
333 -4.9255 2.00000
334 -4.8938 2.00000
335 -4.8859 2.00000
336 -4.8696 2.00000
337 -4.8636 2.00000
338 -4.8512 2.00000
339 -4.8204 2.00000
340 -4.7952 2.00000
341 -4.7805 2.00000
342 -4.7523 2.00000
343 -4.7384 2.00000
344 -4.7262 2.00000
345 -4.7172 2.00000
346 -4.7074 2.00000
347 -4.6681 2.00000
348 -4.6489 2.00000
349 -4.6346 2.00000
350 -4.5997 2.00000
351 -4.5747 2.00000
352 -4.5691 2.00000
353 -4.5540 2.00000
354 -4.5037 2.00000
355 -4.4963 2.00000
356 -4.4707 2.00000
357 -4.4531 2.00000
358 -4.4219 2.00000
359 -4.4191 2.00000
360 -4.4048 2.00000
361 -4.3880 2.00000
362 -4.3661 2.00000
363 -4.3498 2.00000
364 -4.3287 2.00000
365 -4.2894 2.00000
366 -4.2857 2.00000
367 -4.2737 2.00000
368 -4.2275 2.00000
369 -4.1984 2.00000
370 -4.1748 2.00000
371 -4.1469 2.00000
372 -4.0901 2.00000
373 -4.0734 2.00000
374 -4.0445 2.00000
375 -4.0312 2.00000
376 -4.0176 2.00000
377 -4.0010 2.00000
378 -3.9840 2.00000
379 -3.9617 2.00000
380 -3.9451 2.00000
381 -3.8943 2.00000
382 -3.8302 2.00000
383 -3.8210 2.00000
384 -3.8043 2.00000
385 -3.7545 2.00000
386 -3.7157 2.00000
387 -3.6927 2.00000
388 -3.6689 2.00000
389 -3.6297 2.00000
390 -3.5901 2.00000
391 -3.5074 2.00000
392 -3.4736 2.00000
393 -3.3662 2.00000
394 -3.3141 2.00000
395 -3.2919 2.00000
396 -3.2395 2.00000
397 -3.1477 2.00000
398 -3.1293 2.00000
399 -3.0084 2.00000
400 -2.9179 2.00000
401 -2.9035 2.00000
402 -2.8245 2.00000
403 -2.7666 2.00000
404 -2.7221 2.00000
405 -2.7137 2.00000
406 -2.6356 2.00000
407 -2.5946 2.00000
408 -2.5382 2.00000
409 -2.4437 2.00000
410 -2.3172 2.00000
411 -2.2587 2.00000
412 -2.2267 2.00000
413 -2.2080 2.00000
414 -2.1514 2.00000
415 -2.0677 2.00000
416 -2.0521 2.00000
417 -1.9960 2.00000
418 -1.9420 2.00000
419 -1.9188 2.00000
420 -1.8449 2.00000
421 -1.8211 2.00000
422 -1.7824 2.00000
423 -1.7446 2.00000
424 -1.7166 2.00000
425 -1.6672 2.00000
426 -1.6550 2.00000
427 -1.6475 2.00000
428 -1.6038 2.00000
429 -1.5820 2.00000
430 -1.5655 2.00000
431 -1.5302 2.00000
432 -1.4947 2.00000
433 -1.4802 2.00000
434 -1.4539 2.00000
435 -1.4175 2.00000
436 -1.4044 2.00000
437 -1.3920 2.00000
438 -1.3256 2.00000
439 -1.2603 2.00000
440 -1.2333 2.00000
441 -1.2005 2.00000
442 -1.1754 2.00000
443 -1.1523 2.00000
444 -1.0951 2.00000
445 -1.0361 2.00000
446 -0.9659 2.00000
447 -0.8631 2.00000
448 -0.8437 2.00000
449 -0.7977 2.00000
450 -0.7499 2.00000
451 -0.6148 2.00000
452 -0.4245 2.00002
453 -0.1969 2.00646
454 -0.0809 2.03937
455 0.2193 1.28826
456 0.3283 0.41631
457 0.3593 0.23092
458 0.4144 0.01865
459 0.9968 -0.00000
460 1.7979 -0.00000
461 1.8994 -0.00000
462 2.3371 -0.00000
463 2.3994 -0.00000
464 2.4156 -0.00000
465 2.5398 -0.00000
466 2.6162 -0.00000
467 2.6651 -0.00000
468 2.7117 -0.00000
469 2.7718 -0.00000
470 2.8251 -0.00000
471 2.8539 -0.00000
472 2.9300 -0.00000
473 2.9854 -0.00000
474 3.0015 -0.00000
475 3.0395 -0.00000
476 3.0657 -0.00000
477 3.2721 -0.00000
478 3.2946 -0.00000
479 3.3335 -0.00000
480 3.3582 -0.00000
481 3.4427 -0.00000
482 3.4664 -0.00000
483 3.5326 -0.00000
484 3.5471 -0.00000
485 3.6481 -0.00000
486 3.6795 -0.00000
487 3.7075 -0.00000
488 3.7498 -0.00000
489 3.8284 -0.00000
490 3.8724 -0.00000
491 3.9351 -0.00000
492 3.9548 -0.00000
493 4.1800 -0.00000
494 4.3060 -0.00000
495 4.3214 -0.00000
496 4.4580 -0.00000
497 4.5471 -0.00000
498 4.6609 -0.00000
499 4.6872 -0.00000
500 4.8176 -0.00000
501 4.8878 -0.00000
502 5.0186 -0.00000
503 5.1180 -0.00000
504 5.1363 -0.00000
505 5.1647 -0.00000
506 5.1843 -0.00000
507 5.2805 -0.00000
508 5.3271 -0.00000
509 5.3347 -0.00000
510 5.4018 -0.00000
511 5.4467 -0.00000
512 5.4699 -0.00000
513 5.5802 0.00000
514 5.6395 0.00000
515 5.6566 0.00000
516 5.7195 0.00000
517 5.7500 0.00000
518 5.8488 0.00000
519 5.8753 0.00000
520 5.9169 0.00000
521 5.9425 0.00000
522 6.0074 0.00000
523 6.0449 0.00000
524 6.0578 0.00000
525 6.1164 0.00000
526 6.1295 0.00000
527 6.1488 0.00000
528 6.2113 0.00000
529 6.2528 0.00000
530 6.2865 0.00000
531 6.3374 0.00000
532 6.3868 0.00000
533 6.4002 0.00000
534 6.4308 0.00000
535 6.4579 0.00000
536 6.4847 0.00000
537 6.5133 0.00000
538 6.5336 0.00000
539 6.5645 0.00000
540 6.5829 0.00000
541 6.6194 0.00000
542 6.6762 0.00000
543 6.6946 0.00000
544 6.7112 0.00000
545 6.7587 0.00000
546 6.7736 0.00000
547 6.7962 0.00000
548 6.8316 0.00000
549 6.8425 0.00000
550 6.9099 0.00000
551 6.9398 0.00000
552 6.9541 0.00000
553 6.9846 0.00000
554 6.9988 0.00000
555 7.0285 0.00000
556 7.0423 0.00000
557 7.0887 0.00000
558 7.1248 0.00000
559 7.1459 0.00000
560 7.1777 0.00000
561 7.2138 0.00000
562 7.2485 0.00000
563 7.2670 0.00000
564 7.2923 0.00000
565 7.3124 0.00000
566 7.3883 0.00000
567 7.3971 0.00000
568 7.4158 0.00000
569 7.4517 0.00000
570 7.4769 0.00000
571 7.5095 0.00000
572 7.5390 0.00000
573 7.6495 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
9.982 13.269 -0.002 0.002 -0.002 0.007 -0.008 0.006
13.269 17.637 -0.003 0.003 -0.003 0.009 -0.011 0.008
-0.002 -0.003 -4.135 -0.001 -0.003 8.090 0.001 0.003
0.002 0.003 -0.001 -4.137 0.001 0.001 8.093 -0.001
-0.002 -0.003 -0.003 0.001 -4.134 0.003 -0.001 8.090
0.007 0.009 8.090 0.001 0.003 -17.951 -0.001 -0.002
-0.008 -0.011 0.001 8.093 -0.001 -0.001 -17.956 -0.000
0.006 0.008 0.003 -0.001 8.090 -0.002 -0.000 -17.952
total augmentation occupancy for first ion, spin component: 1
8.034 -3.535 -0.195 0.291 -0.079 -0.036 0.056 -0.023
-3.535 1.621 0.147 -0.203 0.075 0.022 -0.034 0.017
-0.195 0.147 1.541 0.094 0.300 0.121 0.019 0.047
0.291 -0.203 0.094 1.746 -0.162 0.020 0.158 -0.021
-0.079 0.075 0.300 -0.162 1.482 0.047 -0.021 0.114
-0.036 0.022 0.121 0.020 0.047 0.011 0.003 0.005
0.056 -0.034 0.019 0.158 -0.021 0.003 0.016 -0.002
-0.023 0.017 0.047 -0.021 0.114 0.005 -0.002 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1299.39645 1299.39645 1299.39645
Ewald -230.75300 1910.43680 -8153.90436 -1377.31769 121.80455 2149.35931
Hartree 17343.16712 17196.18678 6679.34500 -1552.27784 216.65387 771.58671
E(xc) -4016.85489 -4003.26157 -3998.41263 1.90695 -0.31477 7.82805
Local -29432.86236-31188.84858-10523.32473 3000.74130 -376.20811 -2725.86577
n-local -2471.88695 -2498.18303 -2505.09190 -1.91957 -2.45554 -9.42639
augment 674.10896 674.98568 673.29775 -4.40155 3.16294 -6.11983
Kinetic 16848.31441 16617.07127 16529.48123 -71.81446 28.96369 -192.94421
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.6297537 7.7837995 0.7868065 -5.0828563 -8.3933679 -5.5821196
in kB 7.3105002 4.5055089 0.4554285 -2.9421177 -4.8583463 -3.2311071
external PRESSURE = 4.0904792 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2767.95
direct lattice vectors reciprocal lattice vectors
14.432614358 -0.210054724 -0.345356468 0.069343626 0.001009341 0.001730970
-0.205016288 13.971930881 0.065931715 0.001034123 0.071588780 -0.000325662
-0.343908773 0.067462205 13.737843242 0.001738271 -0.000318200 0.072836708
length of vectors
14.438273833 13.973590491 13.742312809 0.069372571 0.071596989 0.072858142
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.657E+02 -.663E+02 -.282E+02 0.678E+02 0.686E+02 0.254E+02 -.185E+01 -.222E+01 0.247E+01 -.189E-02 -.693E-03 0.309E-03
0.869E+02 -.316E+02 -.613E+02 -.892E+02 0.348E+02 0.623E+02 0.164E+01 -.162E+01 -.520E+00 -.658E-03 -.116E-02 -.121E-02
0.101E+03 0.308E+02 -.107E+03 -.103E+03 -.312E+02 0.108E+03 0.217E+01 0.331E-01 -.487E+00 -.118E-02 0.286E-02 -.125E-02
0.360E+02 0.268E+02 -.275E+02 -.350E+02 -.274E+02 0.263E+02 -.137E+01 0.432E+00 0.130E+01 -.197E-02 0.112E-02 -.548E-03
-.234E+02 -.249E+01 -.899E+02 0.252E+02 0.274E+01 0.847E+02 -.177E+01 -.216E+00 0.537E+01 -.125E-02 -.282E-03 -.475E-03
0.700E+02 0.390E+02 -.866E+02 -.682E+02 -.384E+02 0.814E+02 -.208E+01 -.123E+01 0.529E+01 -.437E-03 0.120E-02 -.768E-03
0.107E+01 0.383E+02 0.483E+02 -.205E+01 -.351E+02 -.447E+02 0.126E+01 -.321E+01 -.424E+01 -.289E-02 0.960E-03 0.187E-02
0.695E+02 0.417E+02 0.307E+01 -.711E+02 -.387E+02 0.108E+01 0.147E+01 -.324E+01 -.370E+01 -.225E-02 0.519E-02 0.599E-03
0.233E+02 0.533E+02 -.121E+03 -.260E+02 -.533E+02 0.125E+03 0.292E+01 0.194E+00 -.479E+01 -.781E-03 0.724E-03 -.307E-03
-.306E+02 -.396E+02 -.971E+01 0.318E+02 0.425E+02 0.796E+01 -.113E+01 -.238E+01 0.157E+01 -.107E-02 0.977E-03 -.223E-03
-.176E+02 0.548E+02 0.444E+02 0.185E+02 -.560E+02 -.448E+02 -.115E+01 0.984E+00 0.526E+00 -.102E-02 0.928E-03 0.693E-04
0.321E+02 0.181E+03 -.671E+02 -.313E+02 -.183E+03 0.665E+02 -.884E+00 0.205E+01 0.557E+00 -.448E-03 0.536E-03 -.297E-03
0.721E+02 0.219E+03 -.177E+02 -.726E+02 -.221E+03 0.181E+02 0.184E+00 0.215E+01 -.840E-01 0.152E-03 0.897E-03 0.318E-03
-.469E+01 0.133E+03 0.899E+02 0.977E+01 -.133E+03 -.955E+02 -.513E+01 0.388E+00 0.560E+01 0.617E-04 0.142E-02 0.617E-03
0.109E+03 0.101E+03 0.157E+03 -.114E+03 -.973E+02 -.158E+03 0.588E+01 -.434E+01 0.114E+01 0.558E-03 0.207E-02 0.160E-02
0.494E+02 -.134E+02 0.142E+03 -.528E+02 0.158E+02 -.145E+03 0.302E+01 -.198E+01 0.269E+01 0.144E-02 -.974E-03 0.977E-03
0.253E+01 -.140E+03 0.924E+02 -.426E+01 0.143E+03 -.892E+02 0.213E+01 -.375E+01 -.361E+01 0.953E-03 -.193E-02 -.102E-02
0.918E+02 0.147E+03 0.232E+03 -.935E+02 -.148E+03 -.235E+03 0.113E+01 0.682E+00 0.218E+01 0.163E-02 0.286E-02 0.206E-02
0.785E+02 0.468E+02 0.170E+03 -.810E+02 -.459E+02 -.172E+03 0.280E+01 -.103E+01 0.223E+01 0.196E-02 0.152E-02 0.578E-03
0.443E+02 -.125E+03 0.128E+03 -.462E+02 0.126E+03 -.128E+03 0.177E+01 -.148E+01 -.291E+00 0.169E-02 -.874E-03 -.807E-03
-.506E+02 0.171E+02 0.714E+02 0.515E+02 -.264E+02 -.750E+02 -.673E+00 0.962E+01 0.372E+01 -.183E-02 -.378E-03 -.132E-02
0.378E+02 -.776E+01 0.160E+03 -.451E+02 0.127E+02 -.170E+03 0.717E+01 -.424E+01 0.104E+02 0.456E-04 -.882E-03 -.696E-03
-.621E+02 0.448E+02 -.272E+03 0.649E+02 -.484E+02 0.275E+03 -.281E+01 0.352E+01 -.345E+01 -.108E-02 -.340E-02 0.323E-02
0.118E+03 -.152E+03 -.171E+03 -.120E+03 0.155E+03 0.171E+03 0.223E+01 -.248E+01 0.148E+00 -.137E-02 -.102E-01 -.240E-02
0.270E+02 -.193E+03 -.483E+02 -.277E+02 0.196E+03 0.455E+02 0.711E+00 -.280E+01 0.296E+01 -.627E-02 -.541E-02 0.506E-02
-.125E+03 -.806E+01 -.107E+03 0.127E+03 0.650E+01 0.105E+03 -.211E+01 0.147E+01 0.251E+01 -.994E-02 -.289E-02 0.134E-01
-.909E+02 -.347E+01 -.189E+03 0.940E+02 0.676E+01 0.193E+03 -.304E+01 -.340E+01 -.318E+01 0.604E-02 0.497E-02 0.505E-02
-.463E+02 -.933E+02 -.113E+03 0.502E+02 0.955E+02 0.117E+03 -.331E+01 -.296E+01 -.327E+01 -.406E-02 0.223E-04 0.134E-01
0.424E+02 -.598E+02 -.111E+03 -.461E+02 0.598E+02 0.105E+03 0.397E+01 0.542E-01 0.418E+01 -.361E-02 -.399E-02 -.532E-02
0.600E+02 -.721E+02 -.121E+03 -.647E+02 0.727E+02 0.117E+03 0.485E+01 -.617E+00 0.366E+01 -.586E-02 -.187E-02 0.273E-02
-.542E+01 0.154E+02 -.340E+02 0.401E+01 -.196E+02 0.296E+02 0.227E+01 0.478E+01 0.405E+01 -.166E-03 0.648E-03 0.588E-02
-.161E+02 0.935E+02 -.171E+03 0.157E+02 -.974E+02 0.175E+03 0.147E-01 0.372E+01 -.385E+01 0.145E-02 0.200E-02 0.267E-02
-.292E+02 0.434E+02 -.741E+02 0.299E+02 -.412E+02 0.740E+02 -.596E+00 -.194E+01 0.198E+00 0.974E-03 0.783E-03 0.165E-02
-.341E+02 -.123E+03 0.111E+03 0.361E+02 0.124E+03 -.113E+03 -.260E+01 -.237E+01 0.262E+01 -.341E-02 -.102E-02 0.578E-02
-.505E+02 -.990E+02 0.220E+03 0.516E+02 0.100E+03 -.224E+03 -.638E+00 -.332E+00 0.187E+01 -.202E-02 -.145E-02 0.272E-02
-.397E+02 -.267E+02 0.483E+02 0.443E+02 0.287E+02 -.434E+02 -.515E+01 -.262E+01 -.453E+01 0.327E-03 -.441E-03 0.174E-02
0.751E+02 -.304E+02 0.687E+02 -.839E+02 0.297E+02 -.685E+02 0.883E+01 0.749E+00 0.115E-03 0.201E-02 -.131E-02 0.342E-03
0.619E+02 -.737E+02 0.120E+03 -.631E+02 0.751E+02 -.121E+03 0.117E+01 -.142E+01 0.564E+00 0.185E-02 -.133E-02 -.264E-03
0.147E+03 -.384E+02 0.207E+03 -.149E+03 0.382E+02 -.209E+03 0.164E+01 0.333E+00 0.129E+01 0.159E-02 -.218E-02 -.519E-03
0.645E+02 -.574E+02 -.253E+02 -.649E+02 0.592E+02 0.290E+02 0.755E+00 -.162E+01 -.320E+01 0.307E-02 -.195E-02 0.837E-03
0.753E+02 -.939E+02 0.427E+02 -.777E+02 0.948E+02 -.411E+02 0.230E+01 -.791E+00 -.171E+01 0.434E-02 -.415E-02 0.433E-03
0.136E+03 -.868E+02 0.197E+03 -.137E+03 0.874E+02 -.197E+03 0.173E+01 -.772E+00 0.154E+00 0.282E-02 -.429E-02 -.838E-03
-.264E+02 0.808E+02 -.118E+03 0.302E+02 -.700E+02 0.114E+03 -.395E+01 -.109E+02 0.315E+01 0.127E-02 0.131E-02 0.440E-03
0.607E+02 -.547E+02 0.103E+03 -.657E+02 0.626E+02 -.983E+02 0.508E+01 -.764E+01 -.460E+01 0.208E-02 -.744E-04 -.460E-03
-.515E+02 -.148E+02 -.406E+02 0.530E+02 0.170E+02 0.410E+02 -.154E+01 -.198E+01 -.434E+00 0.299E-03 0.293E-02 -.447E-04
0.332E+02 0.111E+03 -.205E+03 -.344E+02 -.112E+03 0.207E+03 0.118E+01 0.121E+01 -.266E+01 0.115E-02 0.135E-02 -.485E-03
0.123E+03 0.113E+03 0.319E+02 -.127E+03 -.115E+03 -.319E+02 0.357E+01 0.131E+01 0.159E+00 0.125E-02 0.183E-02 -.283E-03
-.257E+01 0.262E+02 0.211E+03 0.255E+01 -.239E+02 -.213E+03 -.367E-01 -.182E+01 0.206E+01 0.657E-03 0.270E-02 -.214E-03
0.321E+02 -.309E+02 0.333E+02 -.336E+02 0.359E+02 -.317E+02 0.243E+01 -.531E+01 -.440E+00 -.241E-02 0.519E-02 0.129E-02
-.155E+02 -.175E+02 0.176E+03 0.132E+02 0.225E+02 -.176E+03 0.137E+01 -.595E+01 -.738E+00 -.723E-03 0.419E-02 0.240E-03
0.310E+02 0.110E+03 -.155E+03 -.302E+02 -.114E+03 0.154E+03 -.366E+00 0.452E+01 0.136E+01 0.151E-02 0.760E-03 -.148E-02
0.812E+02 0.114E+03 0.267E+01 -.816E+02 -.117E+03 -.342E+01 -.142E-02 0.471E+01 -.109E+01 0.174E-02 0.108E-02 -.562E-03
-.104E+02 -.297E+02 0.215E+03 0.113E+02 0.245E+02 -.216E+03 -.940E+00 0.535E+01 0.467E+00 -.690E-02 0.761E-02 -.866E-03
-.791E+02 -.111E+03 0.195E+03 0.808E+02 0.114E+03 -.195E+03 -.161E+01 -.315E+01 0.348E+00 -.885E-02 0.102E-01 -.410E-02
-.467E+02 -.427E+02 0.227E+03 0.436E+02 0.417E+02 -.230E+03 0.308E+01 0.124E+01 0.235E+01 -.175E-01 -.185E-02 -.717E-02
0.625E+02 -.413E+02 0.289E+03 -.657E+02 0.417E+02 -.291E+03 0.294E+01 0.806E-02 0.190E+01 -.598E-02 0.137E-02 -.356E-02
0.376E+02 -.113E+02 0.319E+03 -.388E+02 0.988E+01 -.321E+03 0.996E+00 0.123E+01 0.147E+01 -.755E-02 -.513E-02 -.571E-02
-.451E+02 -.808E+02 0.246E+03 0.435E+02 0.873E+02 -.247E+03 0.189E+01 -.674E+01 0.123E+01 -.961E-02 -.602E-02 -.139E-02
0.376E+02 0.366E+02 -.250E+02 -.388E+02 -.395E+02 0.330E+02 0.146E+01 0.277E+01 -.799E+01 -.371E-02 -.710E-02 0.564E-02
-.168E+02 0.141E+02 -.122E+03 0.156E+02 -.136E+02 0.123E+03 0.982E+00 -.275E+00 -.231E+01 -.246E-02 -.694E-02 0.447E-02
-.455E+02 0.312E+02 -.226E+03 0.469E+02 -.321E+02 0.229E+03 -.985E+00 0.563E+00 -.206E+01 -.167E-02 -.254E-02 0.302E-02
0.665E+02 0.685E+02 -.460E+02 -.716E+02 -.680E+02 0.441E+02 0.469E+01 -.427E-01 0.107E+01 -.202E-02 -.244E-02 0.308E-02
0.759E+02 0.146E+03 -.196E+03 -.769E+02 -.148E+03 0.197E+03 0.224E+01 0.165E+01 -.707E+00 -.280E-03 0.151E-03 0.200E-02
0.345E+02 0.108E+03 -.254E+03 -.355E+02 -.109E+03 0.255E+03 0.645E+00 0.729E+00 -.134E+01 -.656E-03 0.164E-03 0.210E-02
0.109E+02 -.385E+02 0.165E+03 -.209E+02 0.346E+02 -.171E+03 0.105E+02 0.430E+01 0.604E+01 -.354E-02 0.165E-02 0.398E-02
0.210E+02 -.590E+01 -.336E+02 -.292E+02 0.608E+01 0.409E+02 0.874E+01 -.249E+00 -.638E+01 -.178E-02 -.109E-01 0.239E-02
-.162E+01 -.358E+02 -.151E+03 -.647E+00 0.339E+02 0.155E+03 0.235E+01 0.199E+01 -.390E+01 0.178E-02 -.441E-03 0.157E-02
0.897E+02 -.884E+02 -.114E+03 -.923E+02 0.885E+02 0.111E+03 0.141E+01 0.288E+00 0.190E+01 0.303E-02 -.168E-02 -.458E-03
0.306E+02 -.220E+03 -.174E+03 -.338E+02 0.222E+03 0.173E+03 0.322E+01 -.180E+01 0.110E+01 0.251E-02 -.365E-02 -.114E-02
-.755E+02 -.171E+03 -.163E+03 0.772E+02 0.172E+03 0.164E+03 -.156E+01 -.129E+00 -.459E+00 0.240E-02 -.368E-02 -.682E-04
0.453E+00 -.107E+03 -.734E+02 0.288E+01 0.105E+03 0.769E+02 -.356E+01 0.235E+01 -.381E+01 0.262E-02 -.169E-02 0.282E-02
-.667E+02 -.129E+03 -.137E+03 0.693E+02 0.125E+03 0.140E+03 -.259E+01 0.340E+01 -.326E+01 0.189E-02 -.330E-02 -.897E-04
-.172E+02 -.141E+02 -.131E+03 0.126E+02 0.166E+02 0.128E+03 0.464E+01 -.332E+01 0.348E+01 0.242E-02 0.401E-03 -.966E-03
-.231E+01 -.143E+03 -.178E+03 -.313E+01 0.145E+03 0.173E+03 0.598E+01 -.886E+00 0.508E+01 0.286E-02 -.309E-02 -.249E-02
-.520E+02 -.898E+02 -.626E+01 0.496E+02 0.930E+02 0.124E+01 0.233E+01 -.321E+01 0.471E+01 0.201E-02 -.619E-03 0.180E-02
-.690E+02 0.175E+02 0.530E+02 0.701E+02 -.205E+02 -.529E+02 -.976E+00 0.337E+01 0.326E+00 0.197E-02 -.436E-03 0.163E-02
-.530E+02 -.166E+02 0.726E+02 0.539E+02 0.176E+02 -.721E+02 -.901E+00 -.107E+01 -.618E+00 0.204E-02 0.452E-03 0.763E-03
-.807E+02 -.126E+03 -.119E+03 0.803E+02 0.128E+03 0.121E+03 0.361E+00 -.176E+01 -.181E+01 0.159E-02 0.330E-03 0.550E-03
-.693E+02 -.116E+03 -.159E+02 0.687E+02 0.118E+03 0.164E+02 0.666E+00 -.232E+01 -.469E+00 0.156E-02 0.125E-02 0.459E-03
-.796E+02 -.206E+02 0.257E+02 0.814E+02 0.184E+02 -.202E+02 -.205E+01 0.252E+01 -.586E+01 0.181E-02 0.141E-02 0.946E-03
0.809E+02 0.586E+02 0.955E+02 -.875E+02 -.610E+02 -.981E+02 0.649E+01 0.231E+01 0.282E+01 0.501E-03 0.172E-02 -.279E-03
0.701E+02 0.241E+02 0.120E+03 -.711E+02 -.251E+02 -.120E+03 0.104E+01 0.112E+01 0.107E+00 -.657E-03 0.923E-03 -.571E-03
0.139E+03 0.310E+01 0.132E+03 -.140E+03 -.278E+01 -.133E+03 0.106E+01 -.237E+00 0.165E+01 -.144E-02 0.783E-03 -.150E-02
0.122E+03 0.128E+03 -.669E+00 -.123E+03 -.129E+03 0.251E+01 0.955E+00 0.391E+00 -.171E+01 0.119E-02 0.291E-02 -.164E-02
0.200E+03 0.137E+03 0.502E+02 -.201E+03 -.137E+03 -.499E+02 0.114E+01 0.589E+00 -.251E+00 0.242E-03 0.315E-02 -.349E-02
0.201E+03 0.683E+02 0.870E+02 -.202E+03 -.686E+02 -.873E+02 0.922E+00 0.259E+00 0.357E+00 -.131E-02 0.157E-02 -.276E-02
-.407E+02 -.255E+02 0.744E+02 0.427E+02 0.320E+02 -.676E+02 -.133E+01 -.704E+01 -.690E+01 0.233E-02 -.734E-03 -.189E-03
-.217E+02 0.162E+01 0.651E+02 0.140E+02 -.605E+01 -.602E+02 0.712E+01 0.442E+01 -.528E+01 -.583E-03 0.321E-03 0.562E-03
0.164E+03 -.160E+02 -.227E+03 -.166E+03 0.154E+02 0.228E+03 0.282E+01 0.293E+00 -.236E+01 -.196E-03 -.421E-03 -.284E-03
-.281E+02 -.865E+02 -.148E+03 0.307E+02 0.886E+02 0.147E+03 -.279E+01 -.168E+01 -.372E+00 0.169E-02 -.959E-03 -.111E-03
-.186E+02 0.749E+02 -.119E+02 0.215E+02 -.752E+02 0.927E+01 -.295E+01 0.435E+00 0.239E+01 0.129E-02 -.394E-03 0.179E-03
0.158E+03 0.100E+03 -.839E+02 -.162E+03 -.104E+03 0.841E+02 0.304E+01 0.282E+01 0.291E+00 -.217E-03 -.100E-02 0.699E-03
0.288E+02 -.110E+02 -.162E+03 -.303E+02 0.104E+02 0.168E+03 0.255E+01 0.488E+01 -.287E+01 0.247E-03 -.824E-03 0.626E-03
0.648E+02 0.451E+02 -.957E+02 -.671E+02 -.505E+02 0.960E+02 0.166E+01 0.418E+01 -.491E+01 0.148E-02 -.176E-02 0.327E-02
0.537E+02 -.380E+02 -.672E+02 -.535E+02 0.451E+02 0.721E+02 -.161E+00 -.461E+01 0.362E+01 0.135E-02 -.894E-04 -.122E-02
-.343E-01 0.771E+02 -.519E+02 -.538E-01 -.763E+02 0.460E+02 0.222E+00 -.461E+01 0.325E+01 0.232E-03 0.100E-02 -.583E-03
-.509E+02 -.381E+02 -.442E+02 0.509E+02 0.436E+02 0.402E+02 0.679E-01 -.471E+01 0.429E+01 0.251E-02 0.341E-03 0.253E-02
-.796E+02 -.394E+02 -.149E+03 0.790E+02 0.396E+02 0.153E+03 0.508E+00 -.370E+00 -.389E+01 0.683E-03 0.540E-03 0.160E-02
-.707E+02 0.136E+01 -.630E+02 0.711E+02 -.244E+01 0.629E+02 -.661E+00 0.108E+01 0.360E+00 0.307E-03 0.170E-02 0.123E-02
-.521E+01 0.494E+02 0.557E+02 0.539E+01 -.522E+02 -.577E+02 -.109E+00 0.216E+01 0.173E+01 0.494E-02 0.580E-03 0.296E-02
0.141E+02 0.444E+02 0.905E+02 -.138E+02 -.450E+02 -.922E+02 -.431E+00 0.918E+00 0.168E+01 0.423E-02 0.251E-02 0.208E-02
-.165E+02 0.298E+02 -.443E+02 0.175E+02 -.354E+02 0.483E+02 -.935E+00 0.558E+01 -.457E+01 0.155E-02 0.271E-02 0.164E-02
-.732E+02 -.219E+02 -.108E+02 0.750E+02 0.293E+02 0.118E+02 -.198E+01 -.746E+01 -.103E+01 -.248E-03 0.195E-02 0.246E-03
0.150E+02 -.580E+01 0.701E-02 -.161E+02 0.732E+01 0.181E+01 0.897E+00 -.571E+00 -.176E+01 -.853E-03 0.115E-02 0.273E-03
0.322E+02 -.786E+02 0.292E+02 -.328E+02 0.808E+02 -.298E+02 0.763E+00 -.290E+01 0.624E+00 -.617E-03 -.416E-03 0.333E-03
-.208E+03 0.206E+02 -.122E+03 0.210E+03 -.203E+02 0.124E+03 -.153E+01 -.484E+00 -.120E+01 -.213E-03 0.121E-02 0.139E-04
-.135E+03 -.173E+02 -.172E+03 0.136E+03 0.193E+02 0.173E+03 -.108E+01 -.138E+01 -.122E+01 -.201E-03 0.546E-03 -.200E-04
-.238E+02 -.798E+02 -.937E+02 0.236E+02 0.820E+02 0.949E+02 0.235E+00 -.203E+01 -.106E+01 -.930E-04 -.364E-03 0.319E-03
-.745E+02 0.521E+02 -.739E+02 0.794E+02 -.596E+02 0.681E+02 -.331E+01 0.796E+01 0.577E+01 -.518E-03 0.186E-02 -.405E-03
0.402E+02 -.167E+02 0.313E+02 -.388E+02 0.185E+02 -.211E+02 -.137E+01 -.204E+01 -.103E+02 -.980E-03 0.168E-02 0.484E-03
-.460E+02 -.217E+02 -.506E+01 0.505E+02 0.245E+02 0.189E+01 -.450E+01 -.272E+01 0.312E+01 -.534E-03 -.380E-03 0.307E-03
0.326E+02 -.101E+02 -.248E+02 -.348E+02 0.140E+02 0.259E+02 0.255E+01 -.472E+01 -.143E+01 0.186E-03 -.146E-02 -.311E-03
0.672E+02 0.271E+02 -.431E+02 -.719E+02 -.297E+02 0.462E+02 0.439E+01 0.251E+01 -.279E+01 0.163E-03 0.621E-03 -.244E-03
-.157E+02 0.372E+02 -.442E+01 0.196E+02 -.417E+02 0.294E+01 -.379E+01 0.422E+01 0.125E+01 -.645E-03 0.659E-03 0.896E-04
-.179E+02 -.485E+02 0.301E+01 0.204E+02 0.533E+02 -.516E+01 -.259E+01 -.495E+01 0.222E+01 -.430E-03 0.189E-03 -.122E-03
0.661E+01 0.613E+02 -.156E+02 -.509E+01 -.664E+02 0.132E+02 -.152E+01 0.514E+01 0.249E+01 -.248E-03 0.310E-04 -.132E-03
0.364E+02 0.753E+02 -.106E+02 -.389E+02 -.802E+02 0.128E+02 0.252E+01 0.483E+01 -.207E+01 0.175E-03 0.236E-03 0.137E-04
-.175E+01 -.502E+02 0.104E+02 0.895E+00 0.525E+02 -.425E+01 0.830E+00 -.201E+01 -.584E+01 0.960E-04 -.740E-03 -.543E-03
0.183E+02 0.592E+02 0.729E+02 -.181E+02 -.622E+02 -.777E+02 -.154E+00 0.305E+01 0.491E+01 0.551E-03 0.886E-03 0.522E-03
0.261E+02 0.240E+02 0.435E+02 -.305E+02 -.224E+02 -.485E+02 0.409E+01 -.150E+01 0.461E+01 0.692E-03 0.539E-03 0.299E-03
0.219E+02 -.606E+02 0.240E+02 -.263E+02 0.648E+02 -.233E+02 0.438E+01 -.402E+01 -.716E+00 0.470E-03 -.356E-03 -.285E-03
0.923E+01 0.546E+02 0.880E+02 -.559E+01 -.577E+02 -.934E+02 -.387E+01 0.316E+01 0.549E+01 -.611E-03 0.110E-02 0.155E-03
-.571E+02 0.688E+01 -.891E+02 0.627E+02 -.947E+01 0.934E+02 -.584E+01 0.272E+01 -.443E+01 0.729E-03 -.709E-03 -.132E-02
0.550E+02 -.781E+02 -.328E+02 -.601E+02 0.813E+02 0.330E+02 0.492E+01 -.313E+01 -.101E+00 0.806E-03 -.179E-02 -.418E-03
0.167E+02 -.728E+02 0.308E+01 -.176E+02 0.776E+02 -.665E+01 0.816E+00 -.465E+01 0.347E+01 -.891E-03 -.475E-03 0.122E-02
-.545E+02 0.349E+02 -.314E+02 0.590E+02 -.383E+02 0.296E+02 -.433E+01 0.335E+01 0.187E+01 -.256E-02 -.126E-04 0.364E-02
-.148E+02 0.548E+02 -.787E+02 0.161E+02 -.580E+02 0.841E+02 -.130E+01 0.319E+01 -.504E+01 0.584E-03 0.569E-03 0.550E-03
-.998E+01 -.543E+02 0.456E+02 0.152E+02 0.592E+02 -.480E+02 -.460E+01 -.424E+01 0.209E+01 -.156E-02 -.113E-03 0.186E-02
-.999E+01 -.319E+02 0.951E+02 0.100E+02 0.334E+02 -.100E+03 -.199E+00 -.150E+01 0.550E+01 -.696E-03 -.608E-03 0.290E-03
0.518E+02 0.108E+02 0.779E+02 -.540E+02 -.142E+02 -.827E+02 0.204E+01 0.343E+01 0.449E+01 0.189E-03 -.361E-03 -.943E-04
0.183E+02 -.151E+02 -.300E+02 -.166E+02 0.174E+02 0.350E+02 -.166E+01 -.230E+01 -.535E+01 0.850E-03 -.316E-03 0.302E-03
0.126E+02 -.294E+02 -.940E+01 -.163E+02 0.319E+02 0.138E+02 0.380E+01 -.230E+01 -.442E+01 0.159E-02 -.153E-02 0.449E-03
0.444E+02 -.237E+02 0.750E+02 -.502E+02 0.239E+02 -.766E+02 0.574E+01 -.260E+00 0.143E+01 0.529E-03 -.150E-02 -.546E-03
-.413E+02 0.707E+01 -.729E+02 0.471E+02 -.727E+01 0.777E+02 -.574E+01 0.122E+00 -.473E+01 -.944E-03 -.186E-03 -.766E-03
-.222E+02 -.200E+02 -.737E+01 0.257E+02 0.242E+02 0.756E+01 -.369E+01 -.429E+01 -.185E+00 0.295E-03 0.853E-03 -.853E-04
0.146E+02 0.378E+02 -.779E+02 -.157E+02 -.421E+02 0.820E+02 0.113E+01 0.403E+01 -.408E+01 0.286E-03 0.130E-03 -.873E-04
0.356E+02 0.256E+02 0.183E+02 -.408E+02 -.287E+02 -.193E+02 0.496E+01 0.300E+01 0.972E+00 0.330E-03 0.398E-03 0.210E-04
-.427E+01 0.985E+01 0.948E+02 0.501E+01 -.687E+01 -.995E+02 -.592E+00 -.310E+01 0.476E+01 0.280E-03 0.750E-03 0.363E-04
-.330E+02 -.488E+02 0.207E+02 0.364E+02 0.537E+02 -.183E+02 -.328E+01 -.470E+01 -.243E+01 -.125E-02 0.408E-02 -.325E-04
0.348E+02 -.456E+01 0.798E+02 -.401E+02 0.601E+01 -.827E+02 0.525E+01 -.139E+01 0.281E+01 -.159E-02 0.324E-03 -.105E-02
0.282E+02 0.156E+02 0.825E+02 -.315E+02 -.203E+02 -.849E+02 0.311E+01 0.457E+01 0.224E+01 -.137E-02 -.145E-02 -.116E-02
-.310E+02 -.470E+01 -.626E+02 0.363E+02 0.364E+01 0.653E+02 -.523E+01 0.109E+01 -.264E+01 -.405E-03 -.579E-03 0.585E-03
0.177E+02 0.372E+01 0.931E+01 -.222E+02 -.354E+01 -.125E+02 0.489E+01 -.211E+00 0.318E+01 -.391E-03 -.504E-03 0.468E-03
0.339E+02 0.508E+02 -.669E+02 -.394E+02 -.538E+02 0.693E+02 0.505E+01 0.277E+01 -.225E+01 0.221E-03 0.357E-03 0.226E-03
0.201E+02 0.354E+02 -.762E+02 -.201E+02 -.381E+02 0.812E+02 0.685E-01 0.274E+01 -.509E+01 -.320E-04 0.338E-03 0.261E-03
-.797E+00 0.177E+01 -.289E+02 0.752E+00 0.265E+01 0.283E+02 0.827E-01 -.431E+01 0.446E+00 0.280E-03 -.954E-04 -.196E-03
-.469E+02 -.417E+02 -.648E+02 0.537E+02 0.474E+02 0.688E+02 -.608E+01 -.500E+01 -.341E+01 0.905E-03 0.216E-03 0.312E-03
0.335E+02 -.283E+02 -.213E+02 -.385E+02 0.289E+02 0.198E+02 0.533E+01 -.724E+00 0.159E+01 0.948E-03 -.346E-03 0.687E-04
0.161E+02 -.888E+02 -.613E+02 -.184E+02 0.942E+02 0.632E+02 0.207E+01 -.509E+01 -.178E+01 0.527E-03 -.967E-03 -.358E-03
-.469E+02 -.671E+02 -.348E+02 0.522E+02 0.685E+02 0.346E+02 -.535E+01 -.148E+01 0.284E+00 0.860E-03 -.993E-03 0.347E-03
-.218E+02 0.291E+02 0.332E+02 0.234E+02 -.357E+02 -.337E+02 -.137E+01 0.625E+01 0.542E+00 0.397E-03 -.254E-03 0.508E-03
-.255E+02 -.522E+02 -.677E+02 0.264E+02 0.553E+02 0.729E+02 -.882E+00 -.305E+01 -.509E+01 0.293E-03 -.518E-04 -.124E-03
-.190E+02 -.526E+02 -.353E+01 0.177E+02 0.586E+02 0.347E+01 0.115E+01 -.588E+01 -.409E-01 0.317E-03 0.332E-03 0.410E-04
0.359E+02 -.170E+02 0.396E+02 -.366E+02 0.186E+02 -.454E+02 0.659E+00 -.169E+01 0.566E+01 -.491E-03 0.759E-04 -.261E-03
0.257E+02 0.274E+02 -.274E+02 -.255E+02 -.276E+02 0.333E+02 -.531E-01 0.544E-01 -.587E+01 0.662E-03 0.100E-02 -.286E-03
0.626E+02 0.336E+02 0.867E+01 -.672E+02 -.359E+02 -.549E+01 0.448E+01 0.215E+01 -.309E+01 0.953E-04 0.119E-02 -.149E-02
0.661E+02 0.758E+01 0.118E+02 -.717E+02 -.854E+01 -.142E+02 0.536E+01 0.926E+00 0.225E+01 -.545E-03 0.252E-03 -.874E-03
-.513E+02 0.383E+02 -.653E+02 0.565E+02 -.431E+02 0.684E+02 -.508E+01 0.478E+01 -.293E+01 0.474E-03 -.429E-04 -.725E-03
0.713E+02 -.482E+01 -.726E+02 -.763E+02 0.561E+01 0.768E+02 0.464E+01 -.744E+00 -.375E+01 -.435E-03 -.131E-03 -.281E-03
-.453E+02 -.470E+02 -.435E+02 0.502E+02 0.507E+02 0.444E+02 -.470E+01 -.352E+01 -.662E+00 0.610E-03 -.283E-03 -.247E-03
-.328E+02 0.254E+02 0.376E+01 0.375E+02 -.255E+02 -.786E+01 -.465E+01 -.185E-01 0.396E+01 0.552E-03 0.388E-04 0.858E-04
0.638E+02 0.273E+02 -.239E+02 -.684E+02 -.310E+02 0.233E+02 0.465E+01 0.359E+01 0.422E+00 -.418E-03 -.362E-03 0.233E-03
-.156E+02 -.187E+02 -.704E+02 0.153E+02 0.191E+02 0.763E+02 0.347E+00 -.199E+00 -.605E+01 -.884E-04 -.620E-04 0.153E-03
-.305E+00 0.295E+02 0.389E+02 0.113E+01 -.350E+02 -.417E+02 -.900E+00 0.520E+01 0.299E+01 0.156E-02 -.222E-03 0.673E-03
0.106E+02 0.202E+02 0.582E+02 -.101E+02 -.207E+02 -.646E+02 -.431E+00 0.244E+00 0.601E+01 0.120E-02 0.723E-03 0.262E-03
0.290E+02 -.378E+02 0.390E+02 -.322E+02 0.418E+02 -.427E+02 0.315E+01 -.386E+01 0.356E+01 -.160E-03 -.475E-03 0.874E-04
-.750E+02 0.198E+02 -.577E+02 0.781E+02 -.235E+02 0.613E+02 -.292E+01 0.370E+01 -.345E+01 -.749E-04 0.278E-03 -.118E-03
-.403E+02 0.313E+01 -.771E+02 0.437E+02 -.106E+01 0.820E+02 -.319E+01 -.203E+01 -.469E+01 -.733E-04 0.222E-03 -.121E-03
0.391E+00 -.367E+02 -.346E+02 -.824E+00 0.424E+02 0.361E+02 0.503E+00 -.571E+01 -.145E+01 0.155E-03 -.363E-03 0.196E-03
0.885E+01 0.765E+02 -.312E+02 -.825E+01 -.827E+02 0.361E+02 -.650E+00 0.611E+01 -.464E+01 0.111E-03 -.528E-05 0.159E-03
-.658E+02 -.170E+03 -.290E+03 0.850E+02 0.210E+03 0.320E+03 -.190E+02 -.388E+02 -.294E+02 -.257E-02 -.107E-02 -.520E-03
0.356E+03 0.243E+03 -.196E+03 -.395E+03 -.282E+03 0.199E+03 0.390E+02 0.385E+02 -.292E+01 0.135E-03 0.104E-02 -.286E-03
-.105E+03 -.736E+02 0.411E+03 0.109E+03 0.101E+03 -.456E+03 -.411E+01 -.276E+02 0.450E+02 -.406E-02 -.263E-02 0.132E-02
-.151E+02 0.289E+03 -.452E+02 0.399E+02 -.334E+03 0.614E+02 -.247E+02 0.454E+02 -.162E+02 -.262E-02 0.930E-02 0.239E-02
0.551E+02 0.378E+03 0.140E+03 -.527E+02 -.414E+03 -.113E+03 -.236E+01 0.357E+02 -.265E+02 -.306E-04 0.322E-02 0.261E-02
-.269E+02 0.266E+03 -.330E+03 0.532E+01 -.305E+03 0.357E+03 0.215E+02 0.393E+02 -.269E+02 0.617E-02 0.633E-02 -.261E-03
0.134E+03 -.429E+03 -.167E+02 -.153E+03 0.476E+03 -.384E+01 0.189E+02 -.458E+02 0.201E+02 -.469E-02 -.131E-02 0.133E-01
0.119E+03 -.419E+02 -.370E+03 -.138E+03 0.386E+02 0.423E+03 0.185E+02 0.319E+01 -.519E+02 -.251E-02 -.267E-02 -.921E-02
-.602E+02 -.539E+01 -.617E+02 0.107E+03 -.386E+01 0.352E+02 -.465E+02 0.935E+01 0.268E+02 -.494E-02 0.170E-03 0.642E-02
-.201E+02 -.708E+02 0.282E+03 0.338E+02 0.675E+02 -.321E+03 -.136E+02 0.328E+01 0.391E+02 0.156E-02 -.171E-02 0.639E-03
-.757E+02 0.522E+01 -.237E+03 0.109E+03 -.190E+02 0.279E+03 -.339E+02 0.141E+02 -.428E+02 -.416E-02 0.777E-02 0.544E-02
0.907E+02 0.901E+02 0.415E+03 -.127E+03 -.116E+03 -.444E+03 0.368E+02 0.268E+02 0.293E+02 -.421E-03 0.404E-02 -.288E-03
0.807E+00 0.954E+02 -.509E+03 0.120E+02 -.823E+02 0.559E+03 -.130E+02 -.132E+02 -.506E+02 0.295E-02 0.172E-02 -.196E-02
0.103E+03 0.128E+03 0.358E+03 -.112E+03 -.107E+03 -.405E+03 0.847E+01 -.209E+02 0.477E+02 0.325E-02 0.199E-02 -.105E-02
0.330E+02 0.133E+02 0.340E+03 -.425E+02 -.393E+02 -.368E+03 0.969E+01 0.258E+02 0.280E+02 -.988E-02 -.162E-01 0.254E-02
0.190E+03 -.415E+02 0.142E+03 -.219E+03 0.168E+02 -.177E+03 0.291E+02 0.247E+02 0.344E+02 0.404E-02 -.987E-03 0.392E-02
-.842E+02 -.451E+03 -.331E+03 0.799E+02 0.504E+03 0.352E+03 0.442E+01 -.521E+02 -.213E+02 0.228E-02 -.409E-02 -.185E-02
-.217E+02 0.308E+03 -.158E+03 0.742E+01 -.357E+03 0.166E+03 0.142E+02 0.494E+02 -.760E+01 0.370E-02 0.181E-02 -.139E-03
-.874E+02 -.332E+03 -.294E+03 0.948E+02 0.378E+03 0.285E+03 -.734E+01 -.470E+02 0.913E+01 0.530E-02 -.545E-02 -.533E-02
-.199E+03 -.120E+03 0.141E+03 0.221E+03 0.156E+03 -.158E+03 -.214E+02 -.361E+02 0.170E+02 0.151E-02 0.231E-02 0.977E-03
-.889E+02 -.183E+03 -.318E+03 0.991E+02 0.219E+03 0.346E+03 -.110E+02 -.393E+02 -.295E+02 0.654E-04 -.117E-02 -.787E-03
0.748E+02 0.899E+02 0.849E+02 -.821E+02 -.104E+03 -.129E+03 0.767E+01 0.155E+02 0.473E+02 0.506E-02 -.519E-02 0.599E-02
0.107E+03 -.149E+03 -.939E+02 -.106E+03 0.161E+03 0.132E+03 -.156E+01 -.143E+02 -.439E+02 0.263E-02 -.190E-02 -.173E-02
-.107E+03 0.309E+03 -.189E+02 0.109E+03 -.351E+03 -.618E+01 -.251E+01 0.447E+02 0.269E+02 -.125E-02 0.107E-02 -.129E-02
0.471E+02 0.113E+03 0.909E+02 -.682E+02 -.131E+03 -.124E+03 0.210E+02 0.165E+02 0.325E+02 0.108E-02 0.523E-02 0.954E-03
0.242E+02 0.495E+02 -.216E+03 -.180E+02 -.518E+02 0.218E+03 -.626E+01 0.206E+01 -.213E+01 -.110E-02 0.805E-03 -.141E-02
0.698E+02 0.177E+03 0.246E+03 -.774E+02 -.181E+03 -.253E+03 0.777E+01 0.306E+01 0.623E+01 -.320E-02 0.588E-02 0.135E-02
-.833E+01 0.943E+01 -.161E+03 0.147E+02 -.895E+01 0.161E+03 -.693E+01 -.961E+00 -.359E+00 0.111E-02 0.157E-02 0.116E-01
-.557E+02 -.520E+02 -.263E+03 0.581E+02 0.556E+02 0.265E+03 -.238E+01 -.352E+01 -.149E+01 -.613E-02 -.249E-02 -.277E-02
-.483E+02 0.194E+02 0.201E+03 0.516E+02 -.175E+02 -.203E+03 -.343E+01 -.220E+01 0.151E+01 -.481E-02 0.850E-02 0.703E-03
0.603E+02 0.331E+01 -.144E+03 -.640E+02 0.102E+02 0.148E+03 0.356E+01 -.135E+02 -.362E+01 0.185E-02 0.411E-03 -.143E-02
-.223E+02 -.194E+03 -.405E+02 0.216E+02 0.196E+03 0.399E+02 0.827E+00 -.202E+01 0.768E+00 0.267E-02 -.281E-02 0.206E-02
-.741E+02 0.532E+02 -.305E+03 0.677E+02 -.620E+02 0.309E+03 0.625E+01 0.881E+01 -.423E+01 0.280E-02 -.118E-02 -.294E-02
-.491E+02 -.562E+02 -.747E+02 0.539E+02 0.564E+02 0.728E+02 -.501E+01 -.734E+00 0.214E+01 0.184E-02 -.136E-02 0.337E-02
0.633E+02 0.197E+03 -.127E+03 -.657E+02 -.202E+03 0.129E+03 0.221E+01 0.428E+01 -.233E+01 0.869E-03 0.176E-02 -.724E-03
0.212E+03 -.235E+03 0.167E+03 -.252E+03 0.260E+03 -.188E+03 0.399E+02 -.251E+02 0.205E+02 -.145E-02 0.144E-02 -.345E-02
-.355E+03 -.316E+03 0.466E+02 0.396E+03 0.347E+03 -.577E+02 -.418E+02 -.304E+02 0.112E+02 -.471E-02 -.694E-03 -.460E-02
-.132E+03 -.188E+03 -.131E+03 0.130E+03 0.191E+03 0.185E+03 0.232E+01 -.263E+01 -.536E+02 -.411E-02 -.451E-02 -.249E-02
-.799E+02 0.410E+03 0.206E+03 0.107E+03 -.470E+03 -.202E+03 -.268E+02 0.590E+02 -.372E+01 -.844E-03 0.593E-02 0.542E-04
-.557E+02 -.389E+00 0.977E+02 0.534E+02 0.779E+01 -.106E+03 0.229E+01 -.745E+01 0.802E+01 0.502E-03 -.284E-02 -.112E-02
-.525E+02 -.153E+03 -.134E+02 0.657E+02 0.192E+03 0.625E+02 -.134E+02 -.395E+02 -.491E+02 -.179E-02 -.929E-02 -.490E-02
0.131E+03 0.142E+03 -.146E+03 -.168E+03 -.172E+03 0.124E+03 0.363E+02 0.295E+02 0.212E+02 0.495E-02 0.289E-03 0.207E-02
0.132E+03 0.363E+03 -.420E+02 -.160E+03 -.401E+03 0.398E+01 0.288E+02 0.376E+02 0.379E+02 0.191E-02 0.121E-02 -.872E-04
-.675E+02 0.396E+03 -.536E+03 0.725E+02 -.420E+03 0.592E+03 -.502E+01 0.242E+02 -.555E+02 0.233E-02 0.426E-02 0.993E-04
0.162E+02 0.815E+01 0.520E+03 -.165E+02 -.277E+01 -.571E+03 0.218E+00 -.536E+01 0.498E+02 0.358E-02 0.604E-03 0.204E-03
0.639E+02 0.287E+03 0.129E+03 -.849E+02 -.336E+03 -.120E+03 0.208E+02 0.485E+02 -.927E+01 0.245E-02 0.122E-02 0.265E-03
-.209E+03 0.481E+02 0.147E+03 0.266E+03 -.527E+02 -.129E+03 -.570E+02 0.470E+01 -.178E+02 0.309E-02 -.655E-03 -.121E-02
-.108E+03 0.217E+01 -.553E+01 0.121E+03 -.189E+02 -.102E+02 -.121E+02 0.167E+02 0.155E+02 -.183E-01 -.432E-02 0.252E-01
-.182E+03 -.199E+03 0.341E+03 0.222E+03 0.236E+03 -.363E+03 -.393E+02 -.375E+02 0.219E+02 0.262E-01 0.317E-01 -.107E-01
-.142E+03 -.707E+02 -.252E+03 0.162E+03 0.532E+02 0.312E+03 -.195E+02 0.175E+02 -.593E+02 0.800E-02 -.971E-02 0.481E-01
-.229E+02 0.288E+02 0.528E+03 0.113E+02 -.495E+02 -.582E+03 0.113E+02 0.203E+02 0.539E+02 -.230E-02 -.159E-01 -.143E-04
-.246E+03 0.155E+03 -.164E+03 0.284E+03 -.185E+03 0.183E+03 -.380E+02 0.308E+02 -.198E+02 -.166E-02 -.103E-01 0.333E-02
-.193E+03 -.250E+03 0.190E+03 0.217E+03 0.293E+03 -.196E+03 -.236E+02 -.432E+02 0.607E+01 0.621E-02 -.309E-01 0.543E-02
0.320E+03 0.227E+03 0.110E+03 -.355E+03 -.266E+03 -.939E+02 0.347E+02 0.385E+02 -.156E+02 0.670E-02 -.179E-02 -.219E-02
-.404E+03 0.129E+03 0.340E+03 0.445E+03 -.152E+03 -.351E+03 -.417E+02 0.227E+02 0.113E+02 0.803E-03 -.264E-02 -.897E-03
0.315E+02 0.339E+02 0.480E+03 -.505E+02 -.157E+02 -.532E+03 0.189E+02 -.179E+02 0.519E+02 0.269E-02 -.238E-02 -.677E-04
-.143E+03 -.383E+03 0.149E+03 0.147E+03 0.434E+03 -.135E+03 -.442E+01 -.507E+02 -.135E+02 -.603E-03 0.173E-02 0.140E-02
-.111E+03 -.439E+02 0.278E+03 0.103E+03 0.435E+02 -.331E+03 0.875E+01 0.387E+00 0.534E+02 -.271E-02 0.170E-03 -.515E-03
-.556E+03 0.106E+03 0.183E+03 0.605E+03 -.130E+03 -.176E+03 -.488E+02 0.238E+02 -.687E+01 -.108E-02 0.852E-03 0.145E-02
-.428E+03 -.160E+03 -.331E+03 0.466E+03 0.174E+03 0.365E+03 -.381E+02 -.143E+02 -.340E+02 -.297E-02 0.158E-02 -.165E-02
0.293E+03 0.713E+02 -.391E+03 -.337E+03 -.835E+02 0.421E+03 0.438E+02 0.119E+02 -.294E+02 -.226E-02 0.223E-02 -.177E-03
-.432E+02 -.233E+03 -.904E+02 0.339E+02 0.280E+03 0.642E+02 0.911E+01 -.470E+02 0.262E+02 -.260E-02 0.281E-02 0.298E-03
-.213E+03 0.157E+02 0.314E+03 0.260E+03 -.282E+02 -.340E+03 -.468E+02 0.126E+02 0.260E+02 -.401E-03 0.315E-02 0.123E-02
0.207E+03 -.277E+03 0.471E+03 -.229E+03 0.319E+03 -.500E+03 0.216E+02 -.414E+02 0.288E+02 -.274E-02 0.463E-03 0.575E-03
0.330E+03 0.281E+03 0.293E+03 -.357E+03 -.321E+03 -.304E+03 0.261E+02 0.395E+02 0.110E+02 -.211E-02 0.600E-02 0.186E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.801E+02 -.116E+03 -.739E-12 -.284E-12 0.205E-11 -.306E+02 0.801E+02 0.116E+03 -.232E-01 -.332E-01 0.159E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77311 0.72176 13.05492 0.229360 0.051885 -0.320307
13.15087 0.17749 10.13470 -0.739663 1.569165 0.446430
13.26558 13.10343 11.11310 0.523692 -0.371316 0.007423
-0.16943 13.53716 12.71713 -0.319661 -0.137420 0.015210
0.92520 0.92243 0.68641 0.000808 0.035923 0.124904
13.86788 12.84260 -0.11957 -0.303352 -0.537727 0.016374
13.60189 -0.12902 8.82958 0.271871 -0.069352 -0.589827
13.91194 12.03462 10.21802 -0.148844 -0.212865 0.449584
13.66948 13.66234 2.14174 0.226365 0.148082 -0.243966
13.56552 0.89886 2.66561 0.141434 0.531444 -0.174144
12.70096 0.98128 3.74491 -0.199561 -0.178820 0.139857
13.23085 12.46971 2.68752 -0.043119 -0.619616 -0.010514
12.32954 12.52220 3.72116 -0.346461 -0.020064 0.310557
11.90486 13.74710 4.23817 -0.041847 -0.234255 -0.045275
10.14847 0.57922 5.22018 0.355862 -0.184416 0.323584
10.06598 1.29197 6.43649 -0.325329 0.435744 -0.027474
9.14081 2.35382 6.61185 0.400624 -0.302822 -0.379140
9.28646 0.86182 4.20231 -0.500035 0.004214 -0.872528
8.34674 1.88284 4.37748 0.359827 -0.131953 0.418648
8.30583 2.63757 5.56350 -0.187287 0.144476 -0.303997
12.52349 2.36771 4.29333 0.253352 0.284975 0.028163
10.85593 0.91101 7.48893 -0.139751 0.716432 0.531123
12.08522 6.41052 0.98876 -0.026606 -0.101155 -0.011018
12.18296 7.84609 1.52837 0.142903 -0.022450 -0.050867
13.16379 8.12994 0.37107 0.054833 0.261338 0.194781
12.85232 6.77662 -0.22405 -0.069866 -0.098745 0.035283
11.02194 5.48995 0.63798 0.073332 -0.099337 0.154658
11.38257 6.82891 12.45608 0.528490 -0.783610 0.395041
12.99516 7.97348 2.80062 0.339615 0.043913 -1.253345
0.06895 8.26377 1.37062 0.197678 -0.007177 -0.306608
9.40511 5.40889 12.20043 0.862176 0.559675 -0.330290
8.21703 4.73438 12.74433 -0.389623 -0.238087 -0.111898
7.52951 3.87113 11.70053 0.112752 0.283345 0.092467
9.36350 5.79258 10.80651 -0.618130 -0.775419 1.110891
8.44225 5.26786 9.95346 0.394394 0.600857 -1.181923
7.42958 4.38098 10.34140 -0.582074 -0.627176 0.328735
5.26175 3.71663 9.31225 0.038231 0.093584 0.205282
4.77913 2.98903 8.22313 -0.094882 -0.063493 -0.133284
3.42423 3.02469 7.92627 -0.303187 0.147375 -0.018289
4.34724 4.25444 10.20146 0.372303 0.267821 0.543170
3.00599 4.28037 9.88954 -0.070208 0.109614 -0.114168
2.53334 3.74602 8.70669 0.077680 -0.136450 -0.391574
7.08775 2.66833 12.05889 -0.134495 -0.107465 -0.295382
5.55231 1.94667 7.51028 0.033463 0.263839 -0.166035
10.47819 11.62748 9.85225 -0.035963 0.240040 -0.042807
9.17523 11.83761 10.72743 -0.051349 0.214936 0.069418
8.39911 11.90416 9.40572 -0.026363 -0.651413 0.168921
9.60543 11.46144 8.60551 -0.061109 0.437241 -0.236966
11.18596 10.32923 9.99609 0.947244 -0.377476 1.120641
9.66963 10.02857 8.27951 -0.926489 -0.990619 -0.926340
9.01750 13.24146 11.30893 0.409276 -0.061145 0.939291
8.26242 13.35214 9.17963 -0.397909 1.242083 -1.848383
11.28840 8.20991 8.65179 0.031604 0.205695 0.050273
12.54561 7.91531 9.11949 0.040924 -0.115380 -0.022230
12.94614 6.57509 9.38725 -0.072960 0.270165 -0.234337
10.58439 7.19675 7.98297 -0.228151 0.444777 -0.139939
11.02166 5.90194 8.12485 -0.194059 -0.158528 -0.298269
12.00493 5.53714 9.03054 0.285347 -0.258874 0.247392
11.82485 3.61128 10.62546 0.253990 -0.142719 0.001208
13.03342 3.24488 11.19244 -0.188468 0.175218 -0.626969
13.02376 2.66715 12.44531 0.425520 -0.391442 0.715194
10.63622 3.14048 11.17740 -0.406551 0.416685 -0.873571
10.63191 2.40934 12.35060 1.230157 0.202350 0.380899
11.84016 2.24503 13.03637 -0.345815 -0.039650 0.195579
-0.27260 6.93781 10.44555 0.461445 0.352350 -0.275279
-0.21341 3.43850 10.64608 0.490441 -0.081216 0.941940
7.58691 6.10434 12.94642 0.079688 0.068946 0.179378
6.82818 5.87816 1.50411 -1.170125 0.357463 -0.286675
7.77663 7.01740 1.52312 0.027983 0.170423 -0.078336
8.31064 7.21404 0.06273 0.162477 0.100170 0.255091
6.79331 6.61151 11.90928 -0.223696 0.259834 -0.321673
7.27017 8.47444 13.11290 0.009546 -0.270410 -0.339193
7.31633 4.79887 2.20425 0.046489 -0.811504 0.462769
8.80462 6.52445 2.47457 0.548047 0.551241 0.374046
6.32177 8.72135 10.75052 0.004903 0.004841 -0.313275
6.16385 8.03312 9.53605 0.197770 0.297930 0.458763
5.63148 8.62316 8.41370 0.016933 -0.070532 -0.080296
6.03269 10.08406 10.76265 0.003669 0.101348 0.024218
5.55079 10.69900 9.60846 -0.007658 -0.126492 0.043865
5.29854 9.96800 8.44948 -0.219298 0.321083 -0.376684
3.65629 10.17336 6.75531 -0.156158 -0.117860 0.197193
3.51350 10.42017 5.39940 0.060908 0.184194 -0.575166
2.30371 10.13263 4.77104 0.066690 0.082430 0.013974
2.61900 9.59854 7.47794 -0.179041 -0.185520 0.125102
1.44135 9.24280 6.83525 0.135078 0.143490 -0.016404
1.27913 9.52652 5.48377 -0.194141 0.012316 0.122526
5.42416 7.63533 7.30563 0.628747 -0.538349 -0.127620
4.63084 11.07209 4.63329 -0.547116 -0.000064 -0.315319
2.91992 5.52167 2.44646 0.516352 -0.351087 -0.466601
4.19476 4.77607 2.94452 -0.128995 0.432292 -0.609500
4.13173 3.84746 1.73596 -0.037605 0.159123 -0.264121
2.82092 4.56501 1.25487 -0.330153 -0.377758 0.403022
3.34867 6.79785 1.83038 1.113362 4.318772 2.958014
3.03305 5.42873 0.07582 -0.655939 -1.241946 -4.643394
4.10250 3.87153 4.06875 0.133411 2.430092 8.522917
4.07983 2.47461 2.31746 0.134497 -3.815298 -2.674044
3.27582 7.87865 13.30739 -0.014886 0.783213 0.298818
3.48915 9.09252 0.11158 -0.080577 -0.169875 0.205420
2.96754 10.31327 13.08170 -0.230731 0.000600 0.228805
3.36810 7.78982 11.92194 0.069182 -0.629970 -0.294070
3.24772 8.93052 11.16774 -0.046250 0.407126 -0.042404
3.02144 10.20600 11.68429 0.020684 0.014196 -0.539982
3.17373 12.43221 10.63334 -0.172271 -0.101435 -0.090961
2.59813 13.30279 9.68145 -0.164683 0.953069 0.057515
2.77900 0.69738 9.96580 0.121501 -0.682690 -0.021322
4.03881 12.93789 11.57778 0.356542 -0.197723 0.360642
4.27657 0.31112 11.79181 -0.132183 0.565109 0.038512
3.44692 1.17286 11.08194 0.090644 0.139266 0.103293
2.88682 11.39813 0.20374 1.582769 0.404016 -0.029564
2.31242 13.00834 8.23973 0.005711 -0.218754 -0.062914
1.56428 1.19984 12.50003 0.029583 0.041406 -0.047722
12.65153 1.12395 10.41693 0.296069 -0.788238 -0.271181
12.42755 12.63964 11.64159 -0.303081 -0.089716 0.289382
0.53206 12.74054 12.46894 0.039017 -0.343572 -0.224974
14.00887 1.80665 2.25903 -0.055055 -0.109343 0.070927
13.52066 11.51882 2.24446 -0.001315 0.045847 0.062639
11.86070 11.61954 4.11212 0.040323 -0.029524 0.068588
9.02044 2.73763 7.61785 -0.027690 0.330952 0.306195
9.32802 0.28322 3.27217 0.019978 0.143249 0.104800
7.64872 2.11711 3.59297 -0.305131 0.044730 -0.366178
7.52281 3.37786 5.68868 -0.062156 0.193871 -0.072001
-0.14711 12.24668 8.53481 -0.235862 0.088319 0.026102
10.50604 6.92017 3.40472 -0.273155 0.134110 -0.120047
11.26242 8.42924 1.55868 -0.170092 0.067104 0.096230
13.02416 9.00812 -0.26516 -0.045234 0.178743 -0.091057
13.33248 6.21552 13.16953 0.095020 0.004126 0.083188
8.77518 4.09408 -0.09684 -0.046392 0.000563 0.338193
10.10196 6.46188 10.45765 0.585887 0.608757 -0.346122
8.47770 5.55905 8.89496 -0.165058 -0.073338 0.290589
3.06567 2.40147 7.11912 -0.104568 0.022178 -0.315254
4.65430 4.66806 11.15811 -0.015503 -0.079867 -0.346266
2.34397 4.68597 10.63147 0.055129 0.213992 0.018382
1.48158 3.79165 8.44836 -0.051068 -0.024885 -0.145230
0.67319 8.31024 3.40059 0.072448 -0.077486 0.043313
11.19478 12.45927 9.88940 -0.138460 -0.028599 0.007332
8.96572 11.07354 11.47532 0.043147 -0.197438 0.091382
7.47900 11.35833 9.23723 -0.183765 -0.098450 0.003000
9.74631 12.04949 7.69106 0.150050 -0.109872 -0.025774
13.13794 8.71810 9.53111 0.182906 0.238789 -0.003548
9.65227 7.41823 7.47444 -0.045947 0.056307 -0.148098
10.44642 5.08042 7.71563 -0.190787 -0.128246 -0.128316
13.97568 2.46303 12.92244 0.064718 0.040958 0.063383
9.70615 3.22090 10.59601 0.416249 -0.033437 0.032181
9.73837 1.95880 12.73865 -0.457235 -0.163410 0.130605
12.18793 1.66099 0.25982 0.096261 0.058064 0.006109
8.71817 1.19695 10.11751 0.038228 0.108219 -0.196913
5.88521 4.89776 13.41733 0.755024 0.701519 0.535150
5.79209 6.00471 1.18062 0.405135 -0.096058 0.031351
7.39262 7.98335 1.86928 -0.143034 0.243530 0.167468
9.37985 7.49638 0.02735 -0.039886 -0.068163 0.038777
6.40674 7.00085 9.43425 0.211960 -0.371283 0.113083
6.18595 10.65036 11.67515 0.000131 0.125753 0.102915
5.34314 11.76172 9.61865 -0.096625 0.179880 -0.091317
2.17283 10.43144 3.73663 0.001278 -0.086499 -0.216990
2.65624 9.56837 8.55993 0.165334 -0.172221 0.082974
0.61157 8.84416 7.41094 -0.102594 -0.137116 0.082969
0.30825 9.34825 5.04228 -0.253032 -0.030049 -0.141467
9.27167 4.67755 3.26042 0.049529 -0.079957 0.147550
2.08594 5.65856 3.11316 -0.409031 0.041939 0.529553
5.05754 5.42581 3.05846 0.201604 0.187163 0.213436
4.95193 3.87052 1.03270 0.002085 -0.104236 -0.137543
1.94256 3.91939 1.16777 0.038131 -0.077030 -0.198297
3.41464 9.15786 1.19785 0.061790 0.173393 -0.186611
3.53447 6.86225 11.38891 -0.074674 -0.239407 0.132408
3.31990 8.88473 10.09659 0.109147 -0.296813 -0.375681
2.22469 1.37081 9.33234 -0.036130 0.151606 -0.164266
4.56827 12.23448 12.21246 0.112857 -0.046925 0.160906
4.86033 0.67390 12.62665 0.122614 0.032245 0.216274
3.35475 2.22046 11.35421 0.069850 0.016583 0.043459
4.13470 1.78347 4.30253 -0.048902 -0.130675 0.292900
1.33797 1.84901 1.39031 0.173290 0.371996 0.240954
12.99839 11.97786 -0.03454 0.213394 0.161636 0.007559
13.67673 0.50955 7.76934 0.021450 0.095141 0.050299
0.04801 11.21806 10.92395 0.093084 -0.051699 -0.005112
10.92914 13.61100 5.20115 -0.033389 0.015393 0.062775
10.45053 4.59609 1.27521 -0.038316 0.041371 0.079640
10.90147 7.85668 11.98746 -0.549005 1.083185 -0.452660
12.57961 7.89451 3.93495 -0.405659 -0.151714 1.332922
1.13204 8.04966 0.80593 -0.242161 0.100092 0.215076
6.62704 3.99029 9.35621 0.157906 -0.048304 -0.089251
11.94463 10.00707 10.90387 -0.403785 0.303522 -0.841693
8.86043 9.37752 7.60573 0.665918 0.599174 0.300989
9.31227 13.58092 12.45710 -0.138790 -0.081757 -0.398562
8.08904 13.83677 8.04057 0.107722 -0.661634 1.194621
11.85345 4.22610 9.36849 0.121968 -0.213281 -0.133994
6.17264 5.96046 11.05262 -0.072703 -0.019923 -0.141931
7.17601 9.59893 13.55139 0.098657 0.787223 0.367228
6.98116 3.61981 2.41524 -0.115331 0.237948 -0.052255
9.78866 7.31922 2.84199 0.011921 -0.205116 0.221897
4.81202 10.61410 7.33592 0.471523 -0.029268 0.290818
3.63625 7.83833 2.54423 -0.724574 -3.145924 -2.007580
2.49691 5.14270 12.59597 0.413911 1.070360 3.615506
4.13726 4.27611 5.37880 -0.358860 -1.725091 -6.054471
4.14696 1.37290 1.68249 -0.105565 2.765892 1.744507
2.81540 11.12242 10.64949 -0.044423 -0.692707 -0.069209
-0.11576 13.85966 1.25466 -0.120056 -0.210764 0.267021
13.75136 12.46928 8.94455 0.180236 -0.430135 -0.609918
10.42372 5.81085 12.99360 -0.530132 -0.488626 -0.252898
-0.11147 8.33333 2.74731 0.037416 0.041945 0.401934
10.80581 9.50450 8.89913 -0.159385 -0.282747 -0.393290
8.72533 0.08990 10.25391 -0.131376 0.001556 -0.088990
6.76618 8.02447 11.89167 0.143720 -0.314262 0.191143
8.58334 5.30242 2.84519 -0.222043 0.086412 0.027474
3.47980 6.70699 0.44543 -0.197873 -0.598272 0.288998
4.05342 2.58537 3.68881 -0.140566 -0.381434 -0.506084
11.43764 3.03785 3.78387 -0.147178 -0.047947 -0.023351
13.60596 3.14590 3.97854 -0.045572 0.075696 0.067464
12.41189 2.41872 5.64733 0.079368 -0.026976 0.132399
11.15271 13.70958 7.66281 0.083672 -0.671880 0.136503
8.72343 2.41067 9.47708 -0.034769 -0.053187 0.157647
11.13373 1.68172 8.49519 -0.181894 -0.160400 -0.110651
5.21699 4.34910 13.04446 -0.716870 -0.569117 -0.183116
6.45793 1.85006 11.24684 -0.017565 -0.247991 -0.211032
7.21331 2.15004 13.26007 0.016429 -0.242883 0.472718
5.53849 2.06229 6.14317 -0.066991 0.017024 -0.433196
5.00798 0.73174 7.75503 -0.217530 -0.683067 0.163429
6.82262 1.88354 7.88543 0.424549 0.147111 0.192723
12.04876 5.87569 11.44051 0.065274 -0.019153 -0.190726
0.60738 7.80286 9.94414 -0.104922 -0.274518 0.094898
0.11222 6.59934 11.62857 -0.083383 -0.072131 0.258081
13.95954 2.78957 9.07208 -0.287189 -0.484847 -0.873443
0.76213 2.63767 11.16459 0.112110 0.103124 -0.069861
0.37117 4.65421 10.45432 -0.022016 0.392915 -0.154798
4.55518 6.67886 7.72945 -0.237641 -0.323558 -0.011093
6.62210 6.97933 7.02418 -0.124559 0.002835 0.149869
4.98589 8.08252 6.13029 -0.069981 0.245149 -0.502270
4.74976 12.38839 4.97440 0.246796 0.318559 0.099308
4.38039 11.04540 3.29450 0.074724 -0.044580 0.110946
5.83671 10.48626 4.80417 0.397887 -0.113414 0.157254
3.88859 11.76096 1.08285 -0.350582 -0.201492 -0.391589
1.79709 11.11050 0.93850 -0.699087 -0.271549 0.604643
2.25901 12.59222 13.26246 -0.149531 0.165347 -0.028562
3.45850 12.66835 7.60030 0.089207 0.161998 0.041785
1.99269 0.08205 7.48484 -0.083978 0.149792 0.151960
1.46662 11.94657 7.98188 -0.066829 -0.243991 0.015414
-----------------------------------------------------------------------------------
total drift: 0.005324 0.013728 -0.000918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1557.8434569903 eV
energy without entropy= -1557.7649466585 energy(sigma->0) = -1557.81728688
d Force =-0.9959683E+00[-0.326E+01, 0.127E+01] d Energy =-0.1044302E+01 0.483E-01
d Force = 0.7487874E+02[ 0.603E+02, 0.895E+02] d Ewald = 0.1013108E+03-0.264E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 1.044302 1 .order 0.873604 -1.545124 3.292332
(g-gl).g = 0.155E+01 g.g = 0.155E+01 gl.gl = 0.000E+00
g(Force) = 0.127E+01 g(Stress)= 0.274E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.27701 (harmonic = 0.31941) maximal distance =0.02191294
next E = -1559.098135 (d E = -0.21038)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.1211747E+01 (-0.1315604E+02)
number of electron 909.9999982 magnetization
augmentation part 67.9676994 magnetization
free energy = -0.155905519647E+04 energy without entropy= -0.155897463630E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1365
total energy-change (2. order) :-0.1573565E+00 (-0.4662025E+00)
number of electron 909.9999982 magnetization
augmentation part 67.7485384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
0.9164
free energy = -0.155921255297E+04 energy without entropy= -0.155919911148E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.2097426E+00 (-0.4388824E+00)
number of electron 909.9999983 magnetization
augmentation part 67.7432525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
1.1448 0.1694
free energy = -0.155942229561E+04 energy without entropy= -0.155943182448E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3136776E+00 (-0.4058116E+00)
number of electron 909.9999983 magnetization
augmentation part 67.6576775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
1.2068 0.7285 0.1484
free energy = -0.155910861802E+04 energy without entropy= -0.155906139665E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1419
total energy-change (2. order) :-0.1366378E-01 (-0.7278109E-01)
number of electron 909.9999983 magnetization
augmentation part 67.6584693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
1.4320 1.1558 0.1518 0.3160
free energy = -0.155912228180E+04 energy without entropy= -0.155907951106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------