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 2025.03.15 22:39:55
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = structure opt. KC3P (Si6CO11H2)12 SI 33.3% C 5.6% O 61.1%
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
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 = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: structure opt. KC3P (Si6CO11H2)12 SI 33
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 0.117 0.103 0.004- 86 1.85 87 1.86 73 1.87 74 1.89
2 0.278 0.057 0.377- 124 1.86 78 1.86 106 1.88 205 1.90
3 0.050 0.274 0.126- 77 1.85 165 1.86 88 1.87 74 1.88
4 0.215 0.227 0.254- 76 1.86 77 1.86 75 1.88 205 1.90
5 0.112 0.105 0.504- 79 1.86 78 1.86 82 1.88 80 1.88
6 0.283 0.061 0.879- 132 1.85 86 1.85 81 1.87 113 1.88
7 0.050 0.270 0.631- 85 1.86 172 1.86 82 1.87 96 1.88
8 0.218 0.227 0.756- 84 1.85 85 1.86 83 1.87 81 1.88
9 0.117 0.438 0.001- 101 1.85 102 1.85 88 1.87 90 1.88
10 0.281 0.391 0.379- 139 1.86 94 1.87 89 1.87 75 1.88
11 0.055 0.606 0.124- 93 1.85 90 1.87 103 1.87 214 1.89
12 0.216 0.558 0.255- 93 1.85 92 1.86 91 1.87 89 1.88
13 0.113 0.437 0.508- 95 1.86 94 1.87 96 1.88 97 1.88
14 0.282 0.394 0.878- 101 1.85 147 1.85 83 1.88 206 1.89
15 0.049 0.606 0.631- 100 1.84 186 1.86 97 1.88 110 1.88
16 0.217 0.564 0.755- 100 1.85 99 1.86 98 1.86 206 1.91
17 0.120 0.771 0.001- 116 1.85 117 1.86 103 1.87 105 1.89
18 0.276 0.723 0.378- 109 1.86 104 1.87 91 1.87 211 1.89
19 0.050 0.937 0.127- 108 1.86 194 1.86 73 1.88 105 1.88
20 0.212 0.889 0.255- 108 1.85 107 1.85 104 1.87 106 1.88
21 0.110 0.772 0.506- 109 1.86 110 1.86 112 1.88 207 1.88
22 0.285 0.730 0.876- 116 1.85 161 1.86 111 1.87 98 1.88
23 0.049 0.939 0.630- 115 1.85 201 1.86 112 1.87 80 1.88
24 0.218 0.896 0.753- 114 1.85 115 1.86 113 1.87 111 1.88
25 0.446 0.102 0.006- 132 1.84 131 1.85 120 1.88 118 1.88
26 0.617 0.074 0.376- 167 1.85 119 1.86 210 1.88 208 1.89
27 0.385 0.269 0.128- 123 1.86 120 1.86 76 1.88 133 1.88
28 0.554 0.238 0.250- 122 1.85 121 1.86 123 1.86 119 1.87
29 0.444 0.105 0.502- 124 1.86 125 1.87 127 1.87 208 1.88
30 0.613 0.063 0.881- 131 1.85 175 1.85 126 1.87 157 1.88
31 0.382 0.271 0.629- 84 1.85 130 1.85 127 1.88 140 1.89
32 0.549 0.231 0.758- 129 1.84 128 1.86 130 1.87 126 1.87
33 0.447 0.438 0.003- 147 1.85 146 1.86 133 1.87 135 1.88
34 0.616 0.402 0.378- 138 1.85 182 1.86 134 1.86 121 1.86
35 0.385 0.602 0.127- 135 1.86 92 1.87 209 1.89 148 1.89
36 0.556 0.565 0.253- 137 1.86 134 1.86 136 1.87 209 1.89
37 0.448 0.438 0.504- 139 1.85 138 1.87 140 1.87 142 1.88
38 0.613 0.399 0.878- 146 1.84 189 1.86 141 1.87 128 1.89
39 0.384 0.606 0.628- 145 1.84 99 1.86 142 1.88 154 1.88
40 0.550 0.566 0.755- 144 1.84 145 1.85 143 1.86 141 1.88
41 0.450 0.771 0.003- 161 1.84 160 1.87 148 1.87 150 1.88
42 0.613 0.732 0.376- 153 1.85 136 1.86 196 1.86 149 1.87
43 0.380 0.933 0.128- 152 1.85 107 1.86 150 1.86 118 1.89
44 0.548 0.892 0.243- 152 1.84 151 1.85 149 1.88 210 1.88
45 0.446 0.772 0.502- 153 1.86 154 1.86 156 1.88 211 1.89
46 0.617 0.732 0.878- 160 1.86 155 1.87 204 1.87 143 1.88
47 0.383 0.938 0.627- 159 1.85 114 1.86 125 1.87 156 1.88
48 0.550 0.898 0.755- 158 1.85 157 1.86 159 1.87 155 1.88
49 0.781 0.107 0.003- 175 1.85 162 1.86 174 1.86 212 1.91
50 0.943 0.070 0.376- 79 1.87 163 1.87 193 1.88 213 1.89
51 0.717 0.280 0.122- 166 1.85 122 1.86 176 1.86 212 1.91
52 0.882 0.238 0.250- 165 1.85 166 1.85 164 1.87 163 1.89
53 0.778 0.109 0.508- 167 1.83 170 1.87 168 1.88 213 1.88
54 0.950 0.056 0.881- 174 1.86 87 1.86 200 1.88 169 1.88
55 0.715 0.272 0.635- 129 1.85 170 1.86 173 1.87 183 1.89
56 0.883 0.224 0.759- 172 1.86 173 1.86 171 1.88 169 1.88
57 0.782 0.444 0.001- 189 1.85 188 1.85 176 1.86 178 1.88
58 0.945 0.402 0.380- 181 1.85 95 1.87 164 1.88 177 1.88
59 0.720 0.610 0.122- 180 1.85 178 1.86 137 1.87 190 1.87
60 0.884 0.570 0.251- 180 1.85 179 1.87 214 1.89 177 1.89
61 0.779 0.439 0.509- 182 1.86 181 1.87 183 1.88 184 1.88
62 0.949 0.392 0.878- 188 1.86 102 1.86 171 1.87 215 1.90
63 0.715 0.607 0.632- 144 1.84 187 1.85 184 1.87 197 1.88
64 0.882 0.560 0.756- 186 1.85 187 1.86 185 1.87 215 1.91
65 0.788 0.774 0.999- 203 1.85 204 1.85 192 1.86 190 1.87
66 0.941 0.735 0.378- 195 1.85 191 1.87 179 1.87 207 1.88
67 0.715 0.938 0.119- 151 1.85 192 1.86 162 1.88 216 1.89
68 0.882 0.902 0.251- 194 1.85 193 1.88 191 1.88 216 1.89
69 0.777 0.774 0.506- 195 1.85 196 1.86 197 1.87 199 1.87
70 0.954 0.725 0.876- 203 1.84 117 1.86 198 1.87 185 1.88
71 0.716 0.940 0.632- 158 1.85 202 1.86 199 1.87 168 1.89
72 0.884 0.892 0.756- 201 1.86 202 1.86 200 1.87 198 1.89
73 0.129 0.041 0.118- 1 1.87 19 1.88
74 0.039 0.209 0.013- 3 1.88 1 1.89
75 0.208 0.283 0.372- 4 1.88 10 1.88
76 0.267 0.309 0.170- 4 1.86 27 1.88
77 0.095 0.195 0.217- 3 1.85 4 1.86
78 0.229 0.141 0.462- 5 1.86 2 1.86
79 0.058 0.025 0.418- 5 1.86 50 1.87
80 0.125 0.045 0.619- 5 1.88 23 1.88
81 0.295 0.123 0.765- 6 1.87 8 1.88
82 0.038 0.213 0.515- 7 1.87 5 1.88
83 0.206 0.288 0.870- 8 1.87 14 1.88
84 0.267 0.310 0.670- 31 1.85 8 1.85
85 0.101 0.188 0.716- 7 1.86 8 1.86
86 0.234 0.142 0.966- 1 1.85 6 1.85
87 0.070 0.021 0.916- 54 1.86 1 1.86
88 0.129 0.377 0.115- 9 1.87 3 1.87
89 0.290 0.450 0.263- 10 1.87 12 1.88
90 0.040 0.544 0.011- 11 1.87 9 1.88
91 0.202 0.616 0.370- 12 1.87 18 1.87
92 0.268 0.641 0.171- 12 1.86 35 1.87
93 0.099 0.523 0.212- 12 1.85 11 1.85
94 0.231 0.473 0.467- 10 1.87 13 1.87
95 0.060 0.356 0.422- 13 1.86 58 1.87
96 0.124 0.377 0.623- 13 1.88 7 1.88
97 0.038 0.544 0.517- 15 1.88 13 1.88
98 0.209 0.624 0.869- 16 1.86 22 1.88
99 0.267 0.646 0.667- 16 1.86 39 1.86
100 0.099 0.527 0.719- 15 1.84 16 1.85
101 0.233 0.476 0.964- 9 1.85 14 1.85
102 0.068 0.357 0.913- 9 1.85 62 1.86
103 0.135 0.707 0.113- 11 1.87 17 1.87
104 0.285 0.782 0.262- 18 1.87 20 1.87
105 0.041 0.875 0.012- 19 1.88 17 1.89
106 0.205 0.949 0.371- 2 1.88 20 1.88
107 0.262 0.970 0.167- 20 1.85 43 1.86
108 0.094 0.856 0.217- 20 1.85 19 1.86
109 0.228 0.807 0.464- 21 1.86 18 1.86
110 0.123 0.713 0.621- 21 1.86 15 1.88
111 0.295 0.790 0.761- 22 1.87 24 1.88
112 0.037 0.879 0.515- 23 1.87 21 1.88
113 0.207 0.955 0.868- 24 1.87 6 1.88
114 0.267 0.978 0.668- 24 1.85 47 1.86
115 0.101 0.857 0.715- 23 1.85 24 1.86
116 0.236 0.812 0.962- 22 1.85 17 1.85
117 0.073 0.690 0.911- 70 1.86 17 1.86
118 0.455 0.040 0.121- 25 1.88 43 1.89
119 0.640 0.141 0.268- 26 1.86 28 1.87
120 0.370 0.207 0.015- 27 1.86 25 1.88
121 0.534 0.303 0.361- 28 1.86 34 1.86
122 0.599 0.316 0.159- 28 1.85 51 1.86
123 0.440 0.189 0.212- 27 1.86 28 1.86
124 0.397 0.024 0.413- 2 1.86 29 1.86
125 0.461 0.042 0.614- 29 1.87 47 1.87
126 0.625 0.126 0.767- 30 1.87 32 1.87
127 0.364 0.207 0.517- 29 1.87 31 1.88
128 0.537 0.292 0.871- 32 1.86 38 1.89
129 0.599 0.313 0.673- 32 1.84 55 1.85
130 0.432 0.191 0.717- 31 1.85 32 1.87
131 0.564 0.141 0.970- 30 1.85 25 1.85
132 0.399 0.022 0.918- 25 1.84 6 1.85
133 0.461 0.375 0.115- 33 1.87 27 1.88
134 0.637 0.466 0.268- 34 1.86 36 1.86
135 0.369 0.542 0.014- 35 1.86 33 1.88
136 0.537 0.628 0.365- 42 1.86 36 1.87
137 0.602 0.647 0.163- 36 1.86 59 1.87
138 0.564 0.481 0.466- 34 1.85 37 1.87
139 0.400 0.357 0.416- 37 1.85 10 1.86
140 0.461 0.375 0.617- 37 1.87 31 1.89
141 0.625 0.459 0.763- 38 1.87 40 1.88
142 0.369 0.542 0.516- 39 1.88 37 1.88
143 0.540 0.626 0.869- 40 1.86 46 1.88
144 0.599 0.647 0.669- 63 1.84 40 1.84
145 0.433 0.528 0.717- 39 1.84 40 1.85
146 0.563 0.479 0.965- 38 1.84 33 1.86
147 0.399 0.357 0.915- 33 1.85 14 1.85
148 0.461 0.708 0.117- 41 1.87 35 1.89
149 0.628 0.790 0.261- 42 1.87 44 1.88
150 0.370 0.874 0.013- 43 1.86 41 1.88
151 0.591 0.963 0.145- 44 1.85 67 1.85
152 0.430 0.852 0.214- 44 1.84 43 1.85
153 0.561 0.814 0.461- 42 1.85 45 1.86
154 0.461 0.711 0.616- 45 1.86 39 1.88
155 0.627 0.793 0.764- 46 1.87 48 1.88
156 0.367 0.875 0.514- 47 1.88 45 1.88
157 0.537 0.957 0.870- 48 1.86 30 1.88
158 0.600 0.981 0.671- 48 1.85 71 1.85
159 0.433 0.858 0.715- 47 1.85 48 1.87
160 0.567 0.812 0.966- 46 1.86 41 1.87
161 0.403 0.692 0.914- 41 1.84 22 1.86
162 0.780 0.051 0.120- 49 1.86 67 1.88
163 0.960 0.133 0.263- 50 1.87 52 1.89
164 0.865 0.301 0.362- 52 1.87 58 1.88
165 0.934 0.317 0.162- 52 1.85 3 1.86
166 0.767 0.198 0.208- 51 1.85 52 1.85
167 0.728 0.029 0.421- 53 1.83 26 1.85
168 0.795 0.044 0.620- 53 1.88 71 1.89
169 0.957 0.117 0.765- 54 1.88 56 1.88
170 0.699 0.211 0.521- 55 1.86 53 1.87
171 0.875 0.284 0.874- 62 1.87 56 1.88
172 0.931 0.306 0.671- 56 1.86 7 1.86
173 0.763 0.190 0.722- 56 1.86 55 1.87
174 0.903 0.136 0.970- 54 1.86 49 1.86
175 0.731 0.025 0.917- 49 1.85 30 1.85
176 0.791 0.387 0.116- 57 1.86 51 1.86
177 0.965 0.468 0.268- 58 1.88 60 1.89
178 0.710 0.553 0.007- 59 1.86 57 1.88
179 0.861 0.634 0.362- 60 1.87 66 1.87
180 0.771 0.527 0.206- 60 1.85 59 1.85
181 0.895 0.480 0.469- 58 1.85 61 1.87
182 0.729 0.357 0.423- 61 1.86 34 1.86
183 0.794 0.377 0.623- 61 1.88 55 1.89
184 0.701 0.543 0.519- 63 1.87 61 1.88
185 0.879 0.618 0.872- 64 1.87 70 1.88
186 0.931 0.642 0.669- 64 1.85 15 1.86
187 0.762 0.528 0.722- 63 1.85 64 1.86
188 0.902 0.476 0.963- 57 1.85 62 1.86
189 0.731 0.362 0.916- 57 1.85 38 1.86
190 0.795 0.717 0.115- 65 1.87 59 1.87
191 0.962 0.800 0.268- 66 1.87 68 1.88
192 0.719 0.884 0.002- 67 1.86 65 1.86
193 0.863 0.968 0.362- 68 1.88 50 1.88
194 0.933 0.979 0.162- 68 1.85 19 1.86
195 0.892 0.815 0.466- 66 1.85 69 1.85
196 0.728 0.693 0.419- 69 1.86 42 1.86
197 0.793 0.711 0.620- 69 1.87 63 1.88
198 0.958 0.784 0.760- 70 1.87 72 1.89
199 0.699 0.878 0.519- 71 1.87 69 1.87
200 0.877 0.948 0.873- 72 1.87 54 1.88
201 0.933 0.976 0.671- 72 1.86 23 1.86
202 0.764 0.858 0.719- 71 1.86 72 1.86
203 0.908 0.806 0.963- 70 1.84 65 1.85
204 0.736 0.693 0.914- 65 1.85 46 1.87
205 0.284 0.114 0.258- 229 1.08 217 1.09 2 1.90 4 1.90
206 0.292 0.455 0.762- 230 1.07 218 1.08 14 1.89 16 1.91
207 0.055 0.689 0.422- 219 1.08 231 1.09 21 1.88 66 1.88
208 0.559 0.152 0.464- 232 1.08 220 1.09 29 1.88 26 1.89
209 0.440 0.519 0.212- 221 1.08 233 1.09 36 1.89 35 1.89
210 0.542 0.971 0.347- 234 1.09 222 1.09 26 1.88 44 1.88
211 0.396 0.687 0.415- 223 1.09 235 1.09 18 1.89 45 1.89
212 0.712 0.221 0.004- 236 1.08 224 1.08 51 1.91 49 1.91
213 0.893 0.153 0.464- 237 1.08 225 1.09 53 1.88 50 1.89
214 0.938 0.651 0.163- 226 1.09 238 1.09 11 1.89 60 1.89
215 0.954 0.449 0.759- 239 1.08 227 1.08 62 1.90 64 1.91
216 0.766 0.857 0.209- 228 1.07 240 1.09 67 1.89 68 1.89
217 0.257 0.067 0.207- 205 1.09
218 0.271 0.407 0.707- 206 1.08
219 0.043 0.623 0.456- 207 1.08
220 0.549 0.221 0.433- 208 1.09
221 0.451 0.453 0.178- 209 1.08
222 0.520 0.019 0.293- 210 1.09
223 0.393 0.619 0.446- 211 1.09
224 0.740 0.267 0.952- 212 1.08
225 0.883 0.220 0.432- 213 1.09
226 0.947 0.720 0.195- 214 1.09
227 0.927 0.401 0.708- 215 1.08
228 0.775 0.790 0.179- 216 1.07
229 0.356 0.129 0.242- 205 1.08
230 0.363 0.473 0.752- 206 1.07
231 0.102 0.678 0.363- 207 1.09
232 0.604 0.160 0.524- 208 1.08
233 0.394 0.509 0.272- 209 1.09
234 0.608 0.936 0.361- 210 1.09
235 0.441 0.685 0.354- 211 1.09
236 0.640 0.206 0.987- 212 1.08
237 0.941 0.160 0.522- 213 1.08
238 0.892 0.658 0.103- 214 1.09
239 0.025 0.464 0.742- 215 1.08
240 0.719 0.853 0.268- 216 1.09
LATTYP: Found a simple cubic cell.
ALAT = 14.3800000000
Lattice vectors:
A1 = ( 14.3800000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 14.3800000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 14.3800000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 2973.5597
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
position of ions in fractional coordinates (direct lattice)
0.117156640 0.103102720 0.004321050
0.277876510 0.056977030 0.376837330
0.050246280 0.274013510 0.126239210
0.214530320 0.226604070 0.254415660
0.111515790 0.105196830 0.503878720
0.283024820 0.060691720 0.878720180
0.049523730 0.270017630 0.631047150
0.217637560 0.227406730 0.755773950
0.116561280 0.438253080 0.001492290
0.280938150 0.391454330 0.379238520
0.054533890 0.605782940 0.124314820
0.215887370 0.557628070 0.254795470
0.112758310 0.436994880 0.507505460
0.281598660 0.393789970 0.878136340
0.049087560 0.605966210 0.631074690
0.217483520 0.564226680 0.754549590
0.120492080 0.771022800 0.000723770
0.275804710 0.723406880 0.377578680
0.050177640 0.937213380 0.126962640
0.212483440 0.889393720 0.254996370
0.110339770 0.771688970 0.506275680
0.285341560 0.729868250 0.876168830
0.049460580 0.938925300 0.629558000
0.218222860 0.895795860 0.753413280
0.446269290 0.101790990 0.006137220
0.616799460 0.074166420 0.375569240
0.384528960 0.269099150 0.127510740
0.554050890 0.237574960 0.250343780
0.443735290 0.105220700 0.502463970
0.613240500 0.062690170 0.880793750
0.381968790 0.270605900 0.629447980
0.548702990 0.230710240 0.757673810
0.447047940 0.437555350 0.002636380
0.616019050 0.401759460 0.378319520
0.384510960 0.602335180 0.127488810
0.555608060 0.565339960 0.252622260
0.447701550 0.438387170 0.504058100
0.613434330 0.398764260 0.878360400
0.383726810 0.606307420 0.628214190
0.549880630 0.565951030 0.754886120
0.449611740 0.770985910 0.003052250
0.612595080 0.731896450 0.376170630
0.379661970 0.933085570 0.128444440
0.547997110 0.891860080 0.242814130
0.445918610 0.771867500 0.502128450
0.616822570 0.731584680 0.877931770
0.383031520 0.938119080 0.626993610
0.549710480 0.897800240 0.755289580
0.781043000 0.106982830 0.002983230
0.943466920 0.069808480 0.375872460
0.717451580 0.280292910 0.122348420
0.882281220 0.237544260 0.249539360
0.777601420 0.108815950 0.507783740
0.950257600 0.056165770 0.880949270
0.714982740 0.272306910 0.634512360
0.882654720 0.224187440 0.758842560
0.782401690 0.444261430 0.000668210
0.945176740 0.401753210 0.379527530
0.719943190 0.610266570 0.122376670
0.883777210 0.569809720 0.251168570
0.779309290 0.438567710 0.508980730
0.948952280 0.391638220 0.878148640
0.714977040 0.606940570 0.631664030
0.882074350 0.560266660 0.755551840
0.788230060 0.774159630 0.998737550
0.941048900 0.735468850 0.378458180
0.714737190 0.938401020 0.118548240
0.882283020 0.901977150 0.250989740
0.777061030 0.773856930 0.506282030
0.953784540 0.724845230 0.875763450
0.715805450 0.940119110 0.631682660
0.883837130 0.892038510 0.756070760
0.128880530 0.041138520 0.118343620
0.039140930 0.208875740 0.013086380
0.208180130 0.283111730 0.371815740
0.267398280 0.308518170 0.169566330
0.094646640 0.195174030 0.217349820
0.228835230 0.140713080 0.462494730
0.057923900 0.025225460 0.417839480
0.124629030 0.045051160 0.618875980
0.295284670 0.122524060 0.764840180
0.038267050 0.212530230 0.514895170
0.205549990 0.287726780 0.870201140
0.266638180 0.310170500 0.670229250
0.100859610 0.187763480 0.716151050
0.234120220 0.141746060 0.966303090
0.069506590 0.021498080 0.916186820
0.128900940 0.377093870 0.115436820
0.289627880 0.450312030 0.263354810
0.039979260 0.543766120 0.011005140
0.202487540 0.616074500 0.370159880
0.268443640 0.641123320 0.171080480
0.099156910 0.522924540 0.212494190
0.230958190 0.473310270 0.466783260
0.059518560 0.356445670 0.421595690
0.124003640 0.377099270 0.622787350
0.038347500 0.543862670 0.516927160
0.209135630 0.624129300 0.869207630
0.267024730 0.645702330 0.667486660
0.099408520 0.527299860 0.718715990
0.233326260 0.476090730 0.964000450
0.068441930 0.357260780 0.913446700
0.135277580 0.707317220 0.113328830
0.284839350 0.781507350 0.261894590
0.040505470 0.874847210 0.012344790
0.204817430 0.948847350 0.371310580
0.262054000 0.969905210 0.167292350
0.093995480 0.856055500 0.217280930
0.227550270 0.806543400 0.464190690
0.122961300 0.713207210 0.621345140
0.295072760 0.789998070 0.761313980
0.036509330 0.879025410 0.515218030
0.206551220 0.955277810 0.868495290
0.267396730 0.978336390 0.667666100
0.100921190 0.857216850 0.714931450
0.236341430 0.811849470 0.962322830
0.073389040 0.690413270 0.910915210
0.455377800 0.039989730 0.120921200
0.639839440 0.141470190 0.267619380
0.369728060 0.207109310 0.014568750
0.534485360 0.302517910 0.360743620
0.598536420 0.316062370 0.159078080
0.440145070 0.188998870 0.212197010
0.397465630 0.024020780 0.413109240
0.460873680 0.041953670 0.614479550
0.625447520 0.125749740 0.767371610
0.363973970 0.207081650 0.516655000
0.537117370 0.292068340 0.871025390
0.598952000 0.312574980 0.672757420
0.431911900 0.190696210 0.717426190
0.563680160 0.141006950 0.970000260
0.399412520 0.021750680 0.917525410
0.460976060 0.374652000 0.115463080
0.637288170 0.465809890 0.267645550
0.368788090 0.541712730 0.013958750
0.536816430 0.627696950 0.364827920
0.602288240 0.646605340 0.163497350
0.564358740 0.481217580 0.465573960
0.400264610 0.357191320 0.415758780
0.460953010 0.375253900 0.617171770
0.624702840 0.459368640 0.763489330
0.368720290 0.541787320 0.515652900
0.539801820 0.626127120 0.869301530
0.599134710 0.647205200 0.668738150
0.433399930 0.527879520 0.716510870
0.563343820 0.479164360 0.964589390
0.399244640 0.356726420 0.915146980
0.461410600 0.708108800 0.116643470
0.627747430 0.789976890 0.260943150
0.370398790 0.874390930 0.013315780
0.591085460 0.962597180 0.144732410
0.430290490 0.851615540 0.213925080
0.560981290 0.813953340 0.460825290
0.461316350 0.711019240 0.615595260
0.626903060 0.793046240 0.763760900
0.367161610 0.875171150 0.513871740
0.537075040 0.956775240 0.870016680
0.600064700 0.980903780 0.671216150
0.433051710 0.857992970 0.714653380
0.567201150 0.811741690 0.966081840
0.402768640 0.691624310 0.913986910
0.780239070 0.051250740 0.119664830
0.960439170 0.132759080 0.263111930
0.864804340 0.300516040 0.362339580
0.933602270 0.316612600 0.161915690
0.766775120 0.197763250 0.208196390
0.728238120 0.029343550 0.421233390
0.794917580 0.044418000 0.619831350
0.956942070 0.116667390 0.765436400
0.699426060 0.211450260 0.521439970
0.875364740 0.284150690 0.874448080
0.931416440 0.305503750 0.670844000
0.763254710 0.189794730 0.722248030
0.902864690 0.136163880 0.970427380
0.730892510 0.024963490 0.917487790
0.790687860 0.387019240 0.116494340
0.964544650 0.467545120 0.268457750
0.709680890 0.552601720 0.006761580
0.860737340 0.634321420 0.361599090
0.771320570 0.526520140 0.205694030
0.895340790 0.480233900 0.468541340
0.729036380 0.356927750 0.422587650
0.793513990 0.376765250 0.623093140
0.701242940 0.542703610 0.519352240
0.879298210 0.617806190 0.871814170
0.930824350 0.641882840 0.668557290
0.761713300 0.527884180 0.721887340
0.901530190 0.476326020 0.963258910
0.731383610 0.362036950 0.915820680
0.794702970 0.716631560 0.114893400
0.962094850 0.799950620 0.267773920
0.718665750 0.883534050 0.001684030
0.863230010 0.967893210 0.361895390
0.932974890 0.979393320 0.161771590
0.891998660 0.815382230 0.466067910
0.728242150 0.692592680 0.418725980
0.792868520 0.711289430 0.619507680
0.958135980 0.784076300 0.759796130
0.699439020 0.877834340 0.518573360
0.876949860 0.948444130 0.873339530
0.932517730 0.975873020 0.670733870
0.764256110 0.858038470 0.719372670
0.907561780 0.806212510 0.962628320
0.735673750 0.692800790 0.913784510
0.284375770 0.114480560 0.258308960
0.292354320 0.454505950 0.761773180
0.055285010 0.688517160 0.421775610
0.559294870 0.152478140 0.463692970
0.439954000 0.518728120 0.212022680
0.542496230 0.970627530 0.347096040
0.396250320 0.687241720 0.414718730
0.711606260 0.220510350 0.004081640
0.893098150 0.152725190 0.464229460
0.937706160 0.651468670 0.163439090
0.953817340 0.448697430 0.759199900
0.765750180 0.857475990 0.208878180
0.256610180 0.067067420 0.206587500
0.271301660 0.407193650 0.707292600
0.043022890 0.623143020 0.456185400
0.548534730 0.220664010 0.432674240
0.450869990 0.452817160 0.177961050
0.520067780 0.018697170 0.292697570
0.392918550 0.618511140 0.445849970
0.740213140 0.266536680 0.951897410
0.882997020 0.220303050 0.431825830
0.947083880 0.719504530 0.195076200
0.926533690 0.400903200 0.707966640
0.774834020 0.789591470 0.178968040
0.356310360 0.129336130 0.241921210
0.363470460 0.472801550 0.751526730
0.101700340 0.677562250 0.363280640
0.604245640 0.159571060 0.523801510
0.394497820 0.508874450 0.271513840
0.607857070 0.935568210 0.361444790
0.441130870 0.684798480 0.353991680
0.639933020 0.206093720 0.987317710
0.940663120 0.159801100 0.522306840
0.892073520 0.657872700 0.103484680
0.025087690 0.464299620 0.742498810
0.718525770 0.852619690 0.267547700
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
236 236
237 237
238 238
239 239
240 240
----------------------------------------------------------------------------------------
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)
0.069541029 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.069541029 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.069541029 0.000000000 0.000000000 1.000000000
Length of vectors
0.069541029 0.069541029 0.069541029
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= 700
number of dos NEDOS = 301 number of ions NIONS = 240
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 1321 max aug-charges IRDMAX= 4056
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 72 132 12 24
NGX,Y,Z is equivalent to a cutoff of 8.09, 8.09, 8.09 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.19, 16.19, 16.19 a.u.
SYSTEM = structure opt. KC3P (Si6CO11H2)12 SI 33
POSCAR = structure opt. KC3P (Si6CO11H2)12 SI 33
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 23.45 23.45 23.45*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.473E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1152.0000 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 = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.39 83.61
Fermi-wavevector in a.u.,A,eV,Ry = 1.193439 2.255272 19.378722 1.424296
Thomas-Fermi vector in A = 2.329453
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 124
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 : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
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)
0.11715664 0.10310272 0.00432105
0.27787651 0.05697703 0.37683733
0.05024628 0.27401351 0.12623921
0.21453032 0.22660407 0.25441566
0.11151579 0.10519683 0.50387872
0.28302482 0.06069172 0.87872018
0.04952373 0.27001763 0.63104715
0.21763756 0.22740673 0.75577395
0.11656128 0.43825308 0.00149229
0.28093815 0.39145433 0.37923852
0.05453389 0.60578294 0.12431482
0.21588737 0.55762807 0.25479547
0.11275831 0.43699488 0.50750546
0.28159866 0.39378997 0.87813634
0.04908756 0.60596621 0.63107469
0.21748352 0.56422668 0.75454959
0.12049208 0.77102280 0.00072377
0.27580471 0.72340688 0.37757868
0.05017764 0.93721338 0.12696264
0.21248344 0.88939372 0.25499637
0.11033977 0.77168897 0.50627568
0.28534156 0.72986825 0.87616883
0.04946058 0.93892530 0.62955800
0.21822286 0.89579586 0.75341328
0.44626929 0.10179099 0.00613722
0.61679946 0.07416642 0.37556924
0.38452896 0.26909915 0.12751074
0.55405089 0.23757496 0.25034378
0.44373529 0.10522070 0.50246397
0.61324050 0.06269017 0.88079375
0.38196879 0.27060590 0.62944798
0.54870299 0.23071024 0.75767381
0.44704794 0.43755535 0.00263638
0.61601905 0.40175946 0.37831952
0.38451096 0.60233518 0.12748881
0.55560806 0.56533996 0.25262226
0.44770155 0.43838717 0.50405810
0.61343433 0.39876426 0.87836040
0.38372681 0.60630742 0.62821419
0.54988063 0.56595103 0.75488612
0.44961174 0.77098591 0.00305225
0.61259508 0.73189645 0.37617063
0.37966197 0.93308557 0.12844444
0.54799711 0.89186008 0.24281413
0.44591861 0.77186750 0.50212845
0.61682257 0.73158468 0.87793177
0.38303152 0.93811908 0.62699361
0.54971048 0.89780024 0.75528958
0.78104300 0.10698283 0.00298323
0.94346692 0.06980848 0.37587246
0.71745158 0.28029291 0.12234842
0.88228122 0.23754426 0.24953936
0.77760142 0.10881595 0.50778374
0.95025760 0.05616577 0.88094927
0.71498274 0.27230691 0.63451236
0.88265472 0.22418744 0.75884256
0.78240169 0.44426143 0.00066821
0.94517674 0.40175321 0.37952753
0.71994319 0.61026657 0.12237667
0.88377721 0.56980972 0.25116857
0.77930929 0.43856771 0.50898073
0.94895228 0.39163822 0.87814864
0.71497704 0.60694057 0.63166403
0.88207435 0.56026666 0.75555184
0.78823006 0.77415963 0.99873755
0.94104890 0.73546885 0.37845818
0.71473719 0.93840102 0.11854824
0.88228302 0.90197715 0.25098974
0.77706103 0.77385693 0.50628203
0.95378454 0.72484523 0.87576345
0.71580545 0.94011911 0.63168266
0.88383713 0.89203851 0.75607076
0.12888053 0.04113852 0.11834362
0.03914093 0.20887574 0.01308638
0.20818013 0.28311173 0.37181574
0.26739828 0.30851817 0.16956633
0.09464664 0.19517403 0.21734982
0.22883523 0.14071308 0.46249473
0.05792390 0.02522546 0.41783948
0.12462903 0.04505116 0.61887598
0.29528467 0.12252406 0.76484018
0.03826705 0.21253023 0.51489517
0.20554999 0.28772678 0.87020114
0.26663818 0.31017050 0.67022925
0.10085961 0.18776348 0.71615105
0.23412022 0.14174606 0.96630309
0.06950659 0.02149808 0.91618682
0.12890094 0.37709387 0.11543682
0.28962788 0.45031203 0.26335481
0.03997926 0.54376612 0.01100514
0.20248754 0.61607450 0.37015988
0.26844364 0.64112332 0.17108048
0.09915691 0.52292454 0.21249419
0.23095819 0.47331027 0.46678326
0.05951856 0.35644567 0.42159569
0.12400364 0.37709927 0.62278735
0.03834750 0.54386267 0.51692716
0.20913563 0.62412930 0.86920763
0.26702473 0.64570233 0.66748666
0.09940852 0.52729986 0.71871599
0.23332626 0.47609073 0.96400045
0.06844193 0.35726078 0.91344670
0.13527758 0.70731722 0.11332883
0.28483935 0.78150735 0.26189459
0.04050547 0.87484721 0.01234479
0.20481743 0.94884735 0.37131058
0.26205400 0.96990521 0.16729235
0.09399548 0.85605550 0.21728093
0.22755027 0.80654340 0.46419069
0.12296130 0.71320721 0.62134514
0.29507276 0.78999807 0.76131398
0.03650933 0.87902541 0.51521803
0.20655122 0.95527781 0.86849529
0.26739673 0.97833639 0.66766610
0.10092119 0.85721685 0.71493145
0.23634143 0.81184947 0.96232283
0.07338904 0.69041327 0.91091521
0.45537780 0.03998973 0.12092120
0.63983944 0.14147019 0.26761938
0.36972806 0.20710931 0.01456875
0.53448536 0.30251791 0.36074362
0.59853642 0.31606237 0.15907808
0.44014507 0.18899887 0.21219701
0.39746563 0.02402078 0.41310924
0.46087368 0.04195367 0.61447955
0.62544752 0.12574974 0.76737161
0.36397397 0.20708165 0.51665500
0.53711737 0.29206834 0.87102539
0.59895200 0.31257498 0.67275742
0.43191190 0.19069621 0.71742619
0.56368016 0.14100695 0.97000026
0.39941252 0.02175068 0.91752541
0.46097606 0.37465200 0.11546308
0.63728817 0.46580989 0.26764555
0.36878809 0.54171273 0.01395875
0.53681643 0.62769695 0.36482792
0.60228824 0.64660534 0.16349735
0.56435874 0.48121758 0.46557396
0.40026461 0.35719132 0.41575878
0.46095301 0.37525390 0.61717177
0.62470284 0.45936864 0.76348933
0.36872029 0.54178732 0.51565290
0.53980182 0.62612712 0.86930153
0.59913471 0.64720520 0.66873815
0.43339993 0.52787952 0.71651087
0.56334382 0.47916436 0.96458939
0.39924464 0.35672642 0.91514698
0.46141060 0.70810880 0.11664347
0.62774743 0.78997689 0.26094315
0.37039879 0.87439093 0.01331578
0.59108546 0.96259718 0.14473241
0.43029049 0.85161554 0.21392508
0.56098129 0.81395334 0.46082529
0.46131635 0.71101924 0.61559526
0.62690306 0.79304624 0.76376090
0.36716161 0.87517115 0.51387174
0.53707504 0.95677524 0.87001668
0.60006470 0.98090378 0.67121615
0.43305171 0.85799297 0.71465338
0.56720115 0.81174169 0.96608184
0.40276864 0.69162431 0.91398691
0.78023907 0.05125074 0.11966483
0.96043917 0.13275908 0.26311193
0.86480434 0.30051604 0.36233958
0.93360227 0.31661260 0.16191569
0.76677512 0.19776325 0.20819639
0.72823812 0.02934355 0.42123339
0.79491758 0.04441800 0.61983135
0.95694207 0.11666739 0.76543640
0.69942606 0.21145026 0.52143997
0.87536474 0.28415069 0.87444808
0.93141644 0.30550375 0.67084400
0.76325471 0.18979473 0.72224803
0.90286469 0.13616388 0.97042738
0.73089251 0.02496349 0.91748779
0.79068786 0.38701924 0.11649434
0.96454465 0.46754512 0.26845775
0.70968089 0.55260172 0.00676158
0.86073734 0.63432142 0.36159909
0.77132057 0.52652014 0.20569403
0.89534079 0.48023390 0.46854134
0.72903638 0.35692775 0.42258765
0.79351399 0.37676525 0.62309314
0.70124294 0.54270361 0.51935224
0.87929821 0.61780619 0.87181417
0.93082435 0.64188284 0.66855729
0.76171330 0.52788418 0.72188734
0.90153019 0.47632602 0.96325891
0.73138361 0.36203695 0.91582068
0.79470297 0.71663156 0.11489340
0.96209485 0.79995062 0.26777392
0.71866575 0.88353405 0.00168403
0.86323001 0.96789321 0.36189539
0.93297489 0.97939332 0.16177159
0.89199866 0.81538223 0.46606791
0.72824215 0.69259268 0.41872598
0.79286852 0.71128943 0.61950768
0.95813598 0.78407630 0.75979613
0.69943902 0.87783434 0.51857336
0.87694986 0.94844413 0.87333953
0.93251773 0.97587302 0.67073387
0.76425611 0.85803847 0.71937267
0.90756178 0.80621251 0.96262832
0.73567375 0.69280079 0.91378451
0.28437577 0.11448056 0.25830896
0.29235432 0.45450595 0.76177318
0.05528501 0.68851716 0.42177561
0.55929487 0.15247814 0.46369297
0.43995400 0.51872812 0.21202268
0.54249623 0.97062753 0.34709604
0.39625032 0.68724172 0.41471873
0.71160626 0.22051035 0.00408164
0.89309815 0.15272519 0.46422946
0.93770616 0.65146867 0.16343909
0.95381734 0.44869743 0.75919990
0.76575018 0.85747599 0.20887818
0.25661018 0.06706742 0.20658750
0.27130166 0.40719365 0.70729260
0.04302289 0.62314302 0.45618540
0.54853473 0.22066401 0.43267424
0.45086999 0.45281716 0.17796105
0.52006778 0.01869717 0.29269757
0.39291855 0.61851114 0.44584997
0.74021314 0.26653668 0.95189741
0.88299702 0.22030305 0.43182583
0.94708388 0.71950453 0.19507620
0.92653369 0.40090320 0.70796664
0.77483402 0.78959147 0.17896804
0.35631036 0.12933613 0.24192121
0.36347046 0.47280155 0.75152673
0.10170034 0.67756225 0.36328064
0.60424564 0.15957106 0.52380151
0.39449782 0.50887445 0.27151384
0.60785707 0.93556821 0.36144479
0.44113087 0.68479848 0.35399168
0.63993302 0.20609372 0.98731771
0.94066312 0.15980110 0.52230684
0.89207352 0.65787270 0.10348468
0.02508769 0.46429962 0.74249881
0.71852577 0.85261969 0.26754770
position of ions in cartesian coordinates (Angst):
1.68471248 1.48261711 0.06213670
3.99586421 0.81932969 5.41892081
0.72254151 3.94031427 1.81531984
3.08494600 3.25856653 3.65849719
1.60359706 1.51273042 7.24577599
4.06989691 0.87274693 12.63599619
0.71215124 3.88285352 9.07445802
3.12962811 3.27010878 10.86802940
1.67615121 6.30207929 0.02145913
4.03989060 5.62911327 5.45344992
0.78419734 8.71115868 1.78764711
3.10446038 8.01869165 3.66395886
1.62146450 6.28398637 7.29792851
4.04938873 5.66269977 12.62760057
0.70587911 8.71379410 9.07485404
3.12741302 8.11357966 10.85042310
1.73267611 11.08730786 0.01040781
3.96607173 10.40259093 5.42958142
0.72155446 13.47712840 1.82572276
3.05551187 12.78948169 3.66684780
1.58668589 11.09688739 7.28024428
4.10321163 10.49550544 12.59930778
0.71124314 13.50174581 9.05304404
3.13804473 12.88154447 10.83408297
6.41735239 1.46375444 0.08825322
8.86957623 1.06651312 5.40068567
5.52952644 3.86964578 1.83360444
7.96725180 3.41632792 3.59994356
6.38091347 1.51307367 7.22543189
8.81839839 0.90148464 12.66581413
5.49271120 3.89131284 9.05146195
7.89034900 3.31761325 10.89534939
6.42854938 6.29204593 0.03791114
8.85835394 5.77730103 5.44023470
5.52926760 8.66157989 1.83328909
7.98964390 8.12958862 3.63270810
6.43794829 6.30400750 7.24835548
8.82118567 5.73423006 12.63082255
5.51799153 8.71870070 9.03372005
7.90728346 8.13837581 10.85526241
6.46541682 11.08677739 0.04389136
8.80911725 10.52467095 5.40933366
5.45953913 13.41777050 1.84703105
7.88019844 12.82494795 3.49166719
6.41230961 11.09945465 7.22060711
8.86990856 10.52018770 12.62465885
5.50799326 13.49015237 9.01616811
7.90483670 12.91036745 10.86106416
11.23139834 1.53841310 0.04289885
13.56705431 1.00384594 5.40504597
10.31695372 4.03061205 1.75937028
12.68720394 3.41588646 3.58837600
11.18190842 1.56477336 7.30193018
13.66470429 0.80766377 12.66805050
10.28145180 3.91577337 9.12428774
12.69257487 3.22381539 10.91215601
11.25093630 6.38847936 0.00960886
13.59164152 5.77721116 5.45760588
10.35278307 8.77563328 1.75977651
12.70871628 8.19386377 3.61180404
11.20646759 6.30660367 7.31914290
13.64593379 5.63175760 12.62777744
10.28136984 8.72780540 9.08332875
12.68422915 8.05663457 10.86483546
11.33474826 11.13241548 14.36184597
13.53228318 10.57604206 5.44222863
10.27792079 13.49420667 1.70472369
12.68722983 12.97043142 3.60923246
11.17413761 11.12806265 7.28033559
13.71542169 10.42327441 12.59347841
10.29328237 13.51891280 9.08359665
12.70957793 12.82751377 10.87229753
1.85330202 0.59157192 1.70178126
0.56284657 3.00363314 0.18818214
2.99363027 4.07114668 5.34671034
3.84518727 4.43649128 2.43836383
1.36101868 2.80660255 3.12549041
3.29065061 2.02345409 6.65067422
0.83294568 0.36274211 6.00853172
1.79216545 0.64783568 8.89943659
4.24619355 1.76189598 10.99840179
0.55028018 3.05618471 7.40419254
2.95580886 4.13751110 12.51349239
3.83425703 4.46025179 9.63789661
1.45036119 2.70003884 10.29825210
3.36664876 2.03830834 13.89543843
0.99950476 0.30914239 13.17476647
1.85359552 5.42260985 1.65998147
4.16484891 6.47548699 3.78704217
0.57490176 7.81935681 0.15825391
2.91177083 8.85915131 5.32289907
3.86021954 9.21935334 2.46013730
1.42587637 7.51965489 3.05566645
3.32117877 6.80620168 6.71234328
0.85587689 5.12568873 6.06254602
1.78317234 5.42268750 8.95568209
0.55143705 7.82074519 7.43341256
3.00737036 8.97497933 12.49920572
3.83981562 9.28519951 9.59845817
1.42949452 7.58257199 10.33513594
3.35523162 6.84618470 13.86232647
0.98419495 5.13741002 13.13536355
1.94529160 10.17122162 1.62966858
4.09598985 11.23807569 3.76604420
0.58246866 12.58030288 0.17751808
2.94527464 13.64442489 5.33944614
3.76833652 13.94723692 2.40566399
1.35165500 12.31007809 3.12449977
3.27217288 11.59809409 6.67506212
1.76818349 10.25591968 8.93494311
4.24314629 11.36017225 10.94769503
0.52500417 12.64038540 7.40883527
2.97020654 13.73689491 12.48896227
3.84516498 14.06847729 9.60103852
1.45124671 12.32677830 10.28071425
3.39858976 11.67439538 13.83820230
1.05533440 9.92814282 13.09896072
6.54833276 0.57505232 1.73884686
9.20089115 2.03434133 3.84836668
5.31668950 2.97823188 0.20949863
7.68589948 4.35020755 5.18749326
8.60695372 4.54497688 2.28754279
6.32928611 2.71780375 3.05139300
5.71555576 0.34541882 5.94051087
6.62736352 0.60329377 8.83621593
8.99393534 1.80828126 11.03480375
5.23394569 2.97783413 7.42949890
7.72374778 4.19994273 12.52534511
8.61292976 4.49482821 9.67425170
6.21089312 2.74221150 10.31658861
8.10572070 2.02767994 13.94860374
5.74355204 0.31277478 13.19401540
6.62883574 5.38749576 1.66035909
9.16420388 6.69834622 3.84874301
5.30317273 7.78982906 0.20072683
7.71942026 9.02628214 5.24622549
8.66090489 9.29818479 2.35109189
8.11547868 6.91990880 6.69495354
5.75580509 5.13641118 5.97861126
6.62850428 5.39615108 8.87493005
8.98322684 6.60572104 10.97897657
5.30219777 7.79090166 7.41508870
7.76235017 9.00370799 12.50055600
8.61555713 9.30681078 9.61645460
6.23229099 7.59090750 10.30342631
8.10088413 6.89038350 13.87079543
5.74113792 5.12972592 13.15981357
6.63508443 10.18260454 1.67733310
9.02700804 11.35986768 3.75236250
5.32633460 12.57374157 0.19148092
8.49980891 13.84214745 2.08125206
6.18757725 12.24623147 3.07624265
8.06691095 11.70464903 6.62666767
6.63372911 10.22445667 8.85225984
9.01486600 11.40400493 10.98288174
5.27978395 12.58496114 7.38947562
7.72313908 13.75842795 12.51083986
8.62893039 14.10539636 9.65208824
6.22728359 12.33793891 10.27671560
8.15635254 11.67284550 13.89225686
5.79181304 9.94555758 13.14313177
11.21983783 0.73698564 1.72078026
13.81111526 1.90907557 3.78354955
12.43588641 4.32142066 5.21044316
13.42520064 4.55288919 2.32834762
11.02622623 2.84383554 2.99386409
10.47206417 0.42196025 6.05733615
11.43091480 0.63873084 8.91317481
13.76082697 1.67767707 11.00697543
10.05774674 3.04065474 7.49830677
12.58774496 4.08608692 12.57456339
13.39376841 4.39314392 9.64673672
10.97560273 2.72924822 10.38592667
12.98319424 1.95803659 13.95474572
10.51023429 0.35897499 13.19347442
11.37009143 5.56533667 1.67518861
13.87015207 6.72329883 3.86042245
10.20521120 7.94641273 0.09723152
12.37740295 9.12154202 5.19979491
11.09158980 7.57135961 2.95788015
12.87500056 6.90576348 6.73762447
10.48354314 5.13262104 6.07681041
11.41073118 5.41788429 8.96007935
10.08387348 7.80407791 7.46828521
12.64430826 8.88405301 12.53668776
13.38525415 9.23027524 9.61385383
10.95343725 7.59097451 10.38073995
12.96400413 6.84956817 13.85166313
10.51729631 5.20609134 13.16950138
11.42782871 10.30516183 1.65216709
13.83492394 11.50328992 3.85058897
10.33441348 12.70521964 0.02421635
12.41324754 13.91830436 5.20405571
13.41617892 14.08367594 2.32627546
12.82694073 11.72519647 6.70205655
10.47212212 9.95948274 6.02127959
11.40144932 10.22834200 8.90852044
13.77799539 11.27501719 10.92586835
10.05793311 12.62325781 7.45708492
12.61053899 13.63862659 12.55862244
13.40960496 14.03305403 9.64515305
10.99000286 12.33859320 10.34457899
13.05073840 11.59333589 13.84259524
10.57898852 9.96247536 13.14022125
4.08932357 1.64623045 3.71448284
4.20405512 6.53579556 10.95429833
0.79499844 9.90087676 6.06513327
8.04266023 2.19263565 6.66790491
6.32653852 7.45931037 3.04888614
7.80109579 13.95762388 4.99124106
5.69807960 9.88253593 5.96365534
10.23289802 3.17093883 0.05869398
12.84275140 2.19618823 6.67561963
13.48421458 9.36811947 2.35025411
13.71589335 6.45226904 10.91729456
11.01148759 12.33050474 3.00366823
3.69005439 0.96442950 2.97072825
3.90131787 5.85544469 10.17086759
0.61866916 8.96079663 6.55994605
7.88792942 3.17314846 6.22185557
6.48351046 6.51151076 2.55907990
7.47857468 0.26886530 4.20899106
5.65016875 8.89419019 6.41132257
10.64426495 3.83279746 13.68828476
12.69749715 3.16795786 6.20965544
13.61906619 10.34647514 2.80519576
13.32355446 5.76498802 10.18056028
11.14211321 11.35432534 2.57356042
5.12374298 1.85985355 3.47882700
5.22670521 6.79888629 10.80695438
1.46245089 9.74334516 5.22397560
8.68905230 2.29463184 7.53226571
5.67287865 7.31761459 3.90436902
8.74098467 13.45347086 5.19757608
6.34346191 9.84740214 5.09040036
9.20223683 2.96362769 14.19762867
13.52673567 2.29793982 7.51077236
12.82801722 9.46020943 1.48810970
0.36076098 6.67662854 10.67713289
10.33240057 12.26067114 3.84733593
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 54171
maximum and minimum number of plane-waves per node : 54171 54171
maximum number of plane-waves: 54171
maximum index in each direction:
IXMAX= 23 IYMAX= 23 IZMAX= 23
IXMIN= -23 IYMIN= -23 IZMIN= -23
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 96 to avoid them
WARNING: aliasing errors must be expected set NGZ to 96 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 299078. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23003. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 737. kBytes
wavefun : 156856. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 47 NGZ = 47
(NGX =140 NGY =140 NGZ =140)
gives a total of 103823 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1152.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1251
Maximum index for augmentation-charges 962 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.123
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.6148685E+04 (-0.5052010E+05)
number of electron 1152.0000000 magnetization
augmentation part 1152.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -19353.99606927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3181.20907218
PAW double counting = 53442.92573682 -52420.67990985
entropy T*S EENTRO = 0.05290935
eigenvalues EBANDS = 259.08707673
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6148.68503796 eV
energy without entropy = 6148.63212861 energy(sigma->0) = 6148.66740151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.7292640E+04 (-0.7055767E+04)
number of electron 1152.0000000 magnetization
augmentation part 1152.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -19353.99606927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3181.20907218
PAW double counting = 53442.92573682 -52420.67990985
entropy T*S EENTRO = 0.04476447
eigenvalues EBANDS = -7033.54482084
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1143.95500450 eV
energy without entropy = -1143.99976896 energy(sigma->0) = -1143.96992598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.6335675E+03 (-0.6260256E+03)
number of electron 1152.0000000 magnetization
augmentation part 1152.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -19353.99606927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3181.20907218
PAW double counting = 53442.92573682 -52420.67990985
entropy T*S EENTRO = 0.01161618
eigenvalues EBANDS = -7667.07921256
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1777.52254450 eV
energy without entropy = -1777.53416068 energy(sigma->0) = -1777.52641656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1899374E+02 (-0.1888724E+02)
number of electron 1152.0000000 magnetization
augmentation part 1152.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -19353.99606927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3181.20907218
PAW double counting = 53442.92573682 -52420.67990985
entropy T*S EENTRO = 0.01161711
eigenvalues EBANDS = -7686.07295755
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1796.51628856 eV
energy without entropy = -1796.52790568 energy(sigma->0) = -1796.52016093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3833608E+00 (-0.3821695E+00)
number of electron 1152.0000039 magnetization
augmentation part 88.8184647 magnetization
Broyden mixing:
rms(total) = 0.87953E+01 rms(broyden)= 0.87862E+01
rms(prec ) = 0.10345E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -19353.99606927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3181.20907218
PAW double counting = 53442.92573682 -52420.67990985
entropy T*S EENTRO = 0.01161706
eigenvalues EBANDS = -7686.45631832
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1796.89964939 eV
energy without entropy = -1796.91126644 energy(sigma->0) = -1796.90352174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1994090E+03 (-0.1014831E+03)
number of electron 1152.0000035 magnetization
augmentation part 63.9731303 magnetization
Broyden mixing:
rms(total) = 0.43429E+01 rms(broyden)= 0.43366E+01
rms(prec ) = 0.45487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21517.34827998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3322.49446069
PAW double counting = 71954.99774431 -70957.07447030
entropy T*S EENTRO = 0.01181250
eigenvalues EBANDS = -5440.65812050
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1597.49063128 eV
energy without entropy = -1597.50244378 energy(sigma->0) = -1597.49456878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4157424E+01 (-0.6073911E+01)
number of electron 1152.0000037 magnetization
augmentation part 66.2480861 magnetization
Broyden mixing:
rms(total) = 0.18973E+01 rms(broyden)= 0.18971E+01
rms(prec ) = 0.20324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21367.73949680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3313.78571410
PAW double counting = 84084.49572444 -83072.67159771
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5591.30136867
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1593.33320684 eV
energy without entropy = -1593.34480265 energy(sigma->0) = -1593.33707211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.7419516E+00 (-0.7934911E+00)
number of electron 1152.0000038 magnetization
augmentation part 66.3949370 magnetization
Broyden mixing:
rms(total) = 0.92310E+00 rms(broyden)= 0.92298E+00
rms(prec ) = 0.99573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
0.9573 0.9573 2.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21439.86229959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3318.83242164
PAW double counting = 89563.49107396 -88547.21900860
entropy T*S EENTRO = 0.01159676
eigenvalues EBANDS = -5527.93126141
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.59125525 eV
energy without entropy = -1592.60285201 energy(sigma->0) = -1592.59512083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.9259179E-01 (-0.1497325E+00)
number of electron 1152.0000038 magnetization
augmentation part 66.1346138 magnetization
Broyden mixing:
rms(total) = 0.17121E+00 rms(broyden)= 0.17109E+00
rms(prec ) = 0.19372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
2.4254 1.0738 0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21547.01637291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.53143648
PAW double counting = 94716.30463323 -93696.01518525
entropy T*S EENTRO = 0.01160140
eigenvalues EBANDS = -5432.40099841
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.49866346 eV
energy without entropy = -1592.51026486 energy(sigma->0) = -1592.50253059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.4042767E-01 (-0.2871328E-01)
number of electron 1152.0000038 magnetization
augmentation part 66.1919150 magnetization
Broyden mixing:
rms(total) = 0.11313E+00 rms(broyden)= 0.11310E+00
rms(prec ) = 0.12380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
2.4286 1.1392 0.9826 0.9338 0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21557.89047270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3327.36384845
PAW double counting = 94992.62046289 -93971.76367521
entropy T*S EENTRO = 0.01160822
eigenvalues EBANDS = -5422.96708478
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.53909113 eV
energy without entropy = -1592.55069935 energy(sigma->0) = -1592.54296054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1113678E-01 (-0.9093278E-02)
number of electron 1152.0000038 magnetization
augmentation part 66.2138782 magnetization
Broyden mixing:
rms(total) = 0.58624E-01 rms(broyden)= 0.58582E-01
rms(prec ) = 0.65456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3104
2.3922 1.8412 0.9320 0.9320 0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21564.28428735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3327.75703548
PAW double counting = 94744.48767423 -93723.57018765
entropy T*S EENTRO = 0.01160856
eigenvalues EBANDS = -5417.03829318
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.55022791 eV
energy without entropy = -1592.56183647 energy(sigma->0) = -1592.55409743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.6396115E-02 (-0.1053229E-02)
number of electron 1152.0000038 magnetization
augmentation part 66.2033410 magnetization
Broyden mixing:
rms(total) = 0.25960E-01 rms(broyden)= 0.25954E-01
rms(prec ) = 0.29688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
2.6913 2.4005 0.9797 0.9797 0.9300 0.8623 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21569.70050666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3328.08621604
PAW double counting = 94559.20162261 -93538.25374834
entropy T*S EENTRO = 0.01161183
eigenvalues EBANDS = -5411.98804148
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.55662402 eV
energy without entropy = -1592.56823585 energy(sigma->0) = -1592.56049463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3410250E-02 (-0.5732385E-03)
number of electron 1152.0000038 magnetization
augmentation part 66.2034482 magnetization
Broyden mixing:
rms(total) = 0.87712E-02 rms(broyden)= 0.87655E-02
rms(prec ) = 0.10479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
2.6552 2.3609 1.0538 1.0538 0.9115 0.9115 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21573.71825542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3328.33027065
PAW double counting = 94407.31884867 -93386.32816771
entropy T*S EENTRO = 0.01161634
eigenvalues EBANDS = -5408.26056879
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.56003427 eV
energy without entropy = -1592.57165061 energy(sigma->0) = -1592.56390639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2996566E-03 (-0.2570910E-03)
number of electron 1152.0000038 magnetization
augmentation part 66.2076379 magnetization
Broyden mixing:
rms(total) = 0.63589E-02 rms(broyden)= 0.63470E-02
rms(prec ) = 0.74770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
2.7374 2.3563 0.9113 0.9113 1.0163 1.0163 0.8949 0.8949 0.7864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21573.58887131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3328.31711843
PAW double counting = 94407.76323914 -93386.77167438
entropy T*S EENTRO = 0.01161833
eigenvalues EBANDS = -5408.37798613
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.56033393 eV
energy without entropy = -1592.57195226 energy(sigma->0) = -1592.56420671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4195845E-04 (-0.2370980E-04)
number of electron 1152.0000038 magnetization
augmentation part 66.2055785 magnetization
Broyden mixing:
rms(total) = 0.38232E-02 rms(broyden)= 0.38221E-02
rms(prec ) = 0.45298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
2.6493 2.6493 2.2023 1.0207 0.9241 0.9241 0.9096 0.9096 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21573.93948196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3328.33875919
PAW double counting = 94406.75929587 -93385.76902504
entropy T*S EENTRO = 0.01161859
eigenvalues EBANDS = -5408.04776454
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.56037589 eV
energy without entropy = -1592.57199448 energy(sigma->0) = -1592.56424875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5788678E-04 (-0.2414459E-04)
number of electron 1152.0000038 magnetization
augmentation part 66.2056849 magnetization
Broyden mixing:
rms(total) = 0.15024E-02 rms(broyden)= 0.14994E-02
rms(prec ) = 0.18318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
3.0365 2.4677 2.2319 1.0840 1.0840 0.8973 0.8973 0.8687 0.8687 0.8783
0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21574.04792997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3328.34143275
PAW double counting = 94409.78253319 -93388.79503444
entropy T*S EENTRO = 0.01161957
eigenvalues EBANDS = -5407.93927687
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.56043378 eV
energy without entropy = -1592.57205334 energy(sigma->0) = -1592.56430697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4962785E-06 (-0.2908326E-05)
number of electron 1152.0000038 magnetization
augmentation part 66.2056849 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1537.19956109
Ewald energy TEWEN = -47041.60281465
-Hartree energ DENC = -21574.19545509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3328.35112430
PAW double counting = 94411.04183106 -93390.05415367
entropy T*S EENTRO = 0.01161987
eigenvalues EBANDS = -5407.80162272
atomic energy EATOM = 66544.48947556
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.56043427 eV
energy without entropy = -1592.57205414 energy(sigma->0) = -1592.56430756
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.7990 2 -86.7972 3 -87.6203 4 -87.0368 5 -87.7886
6 -87.9507 7 -88.4795 8 -88.1430 9 -87.5099 10 -88.2020
11 -86.8556 12 -87.8785 13 -88.4643 14 -87.0928 15 -88.1042
16 -87.2457 17 -87.6369 18 -86.9490 19 -87.6697 20 -87.6839
21 -86.8306 22 -87.7343 23 -87.6213 24 -87.7547 25 -88.2412
26 -86.6454 27 -88.3645 28 -88.1582 29 -86.7849 30 -88.0622
31 -88.2219 32 -88.1607 33 -88.1729 34 -88.2298 35 -87.1619
36 -87.2893 37 -88.4586 38 -88.3122 39 -88.3431 40 -88.2105
41 -87.8413 42 -87.9754 43 -88.0261 44 -87.4609 45 -87.1032
46 -87.9633 47 -87.5794 48 -87.8241 49 -86.7649 50 -86.8104
51 -86.9974 52 -87.7587 53 -86.9387 54 -87.7124 55 -88.2216
56 -88.1535 57 -87.9193 58 -88.1310 59 -88.0913 60 -87.0078
61 -88.2188 62 -87.0251 63 -87.8885 64 -87.0004 65 -88.0014
66 -86.8241 67 -86.7646 68 -86.7206 69 -87.7053 70 -87.6444
71 -87.7340 72 -87.7136 73 -72.3027 74 -72.1344 75 -72.2966
76 -72.4489 77 -72.2261 78 -72.1267 79 -72.1017 80 -72.2745
81 -72.5244 82 -72.9690 83 -72.2475 84 -73.2482 85 -72.9279
86 -72.6085 87 -72.4385 88 -72.1546 89 -72.8531 90 -71.9445
91 -72.4797 92 -72.2555 93 -72.2797 94 -72.9605 95 -72.9333
96 -73.0368 97 -73.2142 98 -72.1349 99 -72.5248 100 -73.0532
101 -72.2312 102 -72.1684 103 -71.9243 104 -72.0615 105 -72.1790
106 -71.8432 107 -72.9196 108 -72.4077 109 -71.8207 110 -72.1726
111 -72.2666 112 -71.9323 113 -72.3509 114 -72.4036 115 -72.4073
116 -72.4187 117 -72.3438 118 -72.6365 119 -72.2257 120 -72.7936
121 -73.1061 122 -72.5122 123 -73.3265 124 -71.9276 125 -71.9877
126 -72.6261 127 -72.1729 128 -72.8167 129 -72.9598 130 -72.8572
131 -73.2577 132 -72.8144 133 -73.1760 134 -72.4190 135 -72.3300
136 -72.7436 137 -72.5297 138 -73.0155 139 -73.0552 140 -72.9172
141 -72.6922 142 -73.2730 143 -72.5810 144 -72.7623 145 -73.5102
146 -72.9620 147 -72.5667 148 -72.1975 149 -72.7406 150 -72.4256
151 -71.9886 152 -72.5058 153 -72.3911 154 -72.3765 155 -72.3942
156 -71.9946 157 -72.4571 158 -72.5039 159 -72.4222 160 -72.5786
161 -72.5799 162 -71.6455 163 -71.9387 164 -72.8855 165 -72.4015
166 -72.2043 167 -71.9428 168 -72.0884 169 -72.4178 170 -72.7027
171 -72.3042 172 -73.3449 173 -72.8376 174 -72.1234 175 -72.2503
176 -72.1304 177 -72.2821 178 -72.5696 179 -71.8237 180 -72.3270
181 -72.8895 182 -72.9196 183 -72.7787 184 -72.5789 185 -72.0642
186 -72.3165 187 -72.4153 188 -72.3025 189 -73.1722 190 -73.3252
191 -72.0592 192 -72.1033 193 -71.6666 194 -72.1112 195 -72.1746
196 -72.5775 197 -72.3345 198 -72.1956 199 -72.2638 200 -72.2404
201 -72.3638 202 -72.3996 203 -72.5857 204 -72.6238 205 -49.6617
206 -49.7128 207 -49.6587 208 -49.5993 209 -50.0543 210 -50.2640
211 -49.8522 212 -49.5444 213 -49.7235 214 -49.8060 215 -49.6143
216 -49.5444 217 -33.9496 218 -34.2186 219 -34.2476 220 -33.9646
221 -34.4956 222 -36.0416 223 -34.2081 224 -33.9667 225 -34.0285
226 -33.8899 227 -34.1347 228 -34.2367 229 -34.1613 230 -34.6248
231 -34.0707 232 -34.1452 233 -34.4378 234 -36.0137 235 -34.2803
236 -34.1844 237 -34.2393 238 -34.3000 239 -34.2467 240 -34.1305
E-fermi : 3.3908 XC(G=0): -9.3358 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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130 -14.4661 2.00000
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132 -14.4078 2.00000
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202 -4.1981 2.00000
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224 -3.4673 2.00000
225 -3.4286 2.00000
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227 -3.3165 2.00000
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231 -3.1357 2.00000
232 -3.1217 2.00000
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234 -3.0801 2.00000
235 -3.0266 2.00000
236 -3.0074 2.00000
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240 -2.8980 2.00000
241 -2.8677 2.00000
242 -2.8372 2.00000
243 -2.8085 2.00000
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256 -2.5859 2.00000
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258 -2.5641 2.00000
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--------------------------------------------------------------------------------------------------------
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
18.836 26.283 0.000 0.001 0.002 0.001 0.001 0.005
26.283 36.681 0.000 0.001 0.003 0.001 0.001 0.006
0.000 0.000 4.203 0.001 0.000 7.837 0.001 0.001
0.001 0.001 0.001 4.203 0.001 0.001 7.838 0.001
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0.001 0.001 7.837 0.001 0.001 14.625 0.002 0.001
0.001 0.001 0.001 7.838 0.001 0.002 14.626 0.002
0.005 0.006 0.001 0.001 7.838 0.001 0.002 14.627
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14789.29152-14590.09056-17662.92144 187.65871 2.97006 -32.23081
Hartree 7914.68366 7972.19932 5687.34650 43.18126 -7.32626 -9.33340
E(xc) -5088.52595 -5087.45276 -5094.82683 1.27627 0.01198 -0.32925
Local -9840.45433-10063.84602 -4729.97227 -200.90017 3.30763 41.24377
n-local -936.57944 -953.12875 -937.59730 -5.18020 0.56889 2.58865
augment 466.02155 462.98320 464.62178 -1.42901 0.09967 0.06999
Kinetic 20312.34899 20204.91046 20156.95950 -18.93556 2.17741 -2.77671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -424.5974633 -517.2255550 -579.1905137 5.6713014 1.8093781 -0.7677626
in kB -228.7764515 -278.6851955 -312.0724025 3.0557418 0.9749071 -0.4136765
external PRESSURE = -273.1780165 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.190E+02 -.227E+02 0.101E+02 -.191E+02 0.220E+02 -.103E+02 -.236E+01 0.386E+01 0.279E+00 0.450E-03 -.429E-02 -.707E-03
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0.164E+02 0.185E+02 -.639E+01 -.164E+02 -.178E+02 0.633E+01 -.238E+01 -.374E+01 0.224E+00 0.871E-03 0.381E-02 0.137E-02
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0.709E+01 -.828E+01 -.134E+02 -.701E+01 0.799E+01 0.128E+02 -.280E+01 0.169E+01 0.338E+01 -.227E-03 -.151E-02 -.421E-02
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-----------------------------------------------------------------------------------------------
0.574E+01 0.744E+00 -.488E+01 -.121E-11 -.149E-12 0.249E-12 -.572E+01 -.809E+00 0.498E+01 0.125E-02 -.190E-02 -.295E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.68471 1.48262 0.06214 -0.380907 0.259166 0.207383
3.99586 0.81933 5.41892 -0.071814 -1.151859 1.414034
0.72254 3.94031 1.81532 0.176554 -0.046091 -0.062366
3.08495 3.25857 3.65850 -0.981227 0.809159 0.006862
1.60360 1.51273 7.24578 1.019333 -0.876895 -0.482887
4.06990 0.87275 12.63600 -0.345965 -0.232454 -0.231894
0.71215 3.88285 9.07446 0.550189 -0.219546 -0.067307
3.12963 3.27011 10.86803 -0.138177 -0.488026 1.082710
1.67615 6.30208 0.02146 -0.066427 0.239890 0.079749
4.03989 5.62911 5.45345 -0.687777 -0.938361 -0.120920
0.78420 8.71116 1.78765 1.397703 -0.426450 -0.892366
3.10446 8.01869 3.66396 -0.575285 0.268340 -0.676754
1.62146 6.28399 7.29793 0.213916 -0.301180 -0.323941
4.04939 5.66270 12.62760 -0.514432 -0.605187 1.217823
0.70588 8.71379 9.07485 -0.430000 1.418417 0.582494
3.12741 8.11358 10.85042 -0.102421 1.118870 0.706587
1.73268 11.08731 0.01041 -0.033351 -0.102720 0.402793
3.96607 10.40259 5.42958 -1.032040 1.282358 -0.181274
0.72155 13.47713 1.82572 -0.361984 0.213097 -0.142129
3.05551 12.78948 3.66685 -0.219220 -0.668326 0.975004
1.58669 11.09689 7.28024 0.982009 1.555246 0.797740
4.10321 10.49551 12.59931 -0.370870 -0.191620 -0.215142
0.71124 13.50175 9.05304 -0.124766 -0.122484 -0.546279
3.13804 12.88154 10.83408 -0.054955 -0.158517 0.063657
6.41735 1.46375 0.08825 -0.471199 -0.184963 0.299597
8.86958 1.06651 5.40069 2.261401 0.511687 -0.055917
5.52953 3.86965 1.83360 -1.048853 0.116592 -0.475035
7.96725 3.41633 3.59994 1.271603 -0.361354 -0.431441
6.38091 1.51307 7.22543 -1.163103 -1.001492 0.411064
8.81840 0.90148 12.66581 0.836041 -0.961754 -0.590291
5.49271 3.89131 9.05146 0.230932 -0.861256 -0.916360
7.89035 3.31761 10.89535 0.016957 -0.396759 0.092403
6.42855 6.29205 0.03791 -0.554459 0.471320 -0.749402
8.85835 5.77730 5.44023 0.368823 0.529449 -0.561140
5.52927 8.66158 1.83329 -0.847923 1.382980 -1.089210
7.98964 8.12959 3.63271 1.534878 0.166492 0.197305
6.43795 6.30401 7.24836 0.249245 -0.414051 0.131704
8.82119 5.73423 12.63082 -0.185967 0.255940 -0.479741
5.51799 8.71870 9.03372 -0.520258 1.491265 0.146470
7.90728 8.13838 10.85526 0.899471 0.230693 0.511816
6.46542 11.08678 0.04389 0.032703 -0.019881 0.473769
8.80912 10.52467 5.40933 0.231586 -0.206507 0.616748
5.45954 13.41777 1.84703 0.310818 -0.526488 -0.447826
7.88020 12.82495 3.49167 -0.261518 -0.813668 -1.776436
6.41231 11.09945 7.22061 0.208198 1.572599 0.975431
8.86991 10.52019 12.62466 0.083802 0.190650 -0.195470
5.50799 13.49015 9.01617 0.138192 0.245958 -0.509599
7.90484 12.91037 10.86106 -0.084698 -0.138876 -0.007986
11.23140 1.53841 0.04290 0.845552 -1.073327 0.752033
13.56705 1.00385 5.40505 0.312181 -1.588186 -1.293601
10.31695 4.03061 1.75937 0.574177 0.559697 1.028786
12.68720 3.41589 3.58838 -0.034868 -0.898819 -0.904622
11.18191 1.56477 7.30193 -0.654210 -1.479966 0.191668
13.66470 0.80766 12.66805 -0.187483 0.001755 0.363121
10.28145 3.91577 9.12429 0.145349 0.118254 -0.115262
12.69257 3.22382 10.91216 -0.158545 -0.795335 1.000792
11.25094 6.38848 0.00961 0.927711 0.450955 0.877258
13.59164 5.77721 5.45761 0.104452 0.510743 -0.825612
10.35278 8.77563 1.75978 -0.770905 -1.095331 0.376862
12.70872 8.19386 3.61180 -0.715597 -0.838882 1.388398
11.20647 6.30660 7.31914 -0.183136 0.517194 0.150008
13.64593 5.63176 12.62778 0.179788 -0.575677 1.275864
10.28137 8.72781 9.08333 0.346509 0.189650 0.041390
12.68423 8.05663 10.86484 -0.637539 1.060817 0.312614
11.33475 11.13242 14.36185 -0.362582 1.247083 -1.241545
13.53228 10.57604 5.44223 -1.252138 0.436871 -0.318638
10.27792 13.49421 1.70472 -0.440938 1.500383 -0.972434
12.68723 12.97043 3.60923 0.950145 1.039762 0.924991
11.17414 11.12806 7.28034 0.362939 0.416840 0.154360
13.71542 10.42327 12.59348 0.005398 -0.319374 -0.277338
10.29328 13.51891 9.08360 0.232688 0.244704 -0.205161
12.70958 12.82751 10.87230 0.044099 -0.093947 0.066477
1.85330 0.59157 1.70178 -3.537930 -0.945700 -3.823673
0.56285 3.00363 0.18818 3.602810 -1.183781 3.667510
2.99363 4.07115 5.34671 2.996102 2.734369 -3.449602
3.84519 4.43649 2.43836 3.352985 -3.975998 0.514334
1.36102 2.80660 3.12549 3.310193 4.481067 -1.816427
3.29065 2.02345 6.65067 -3.488725 -4.492558 -0.567770
0.83295 0.36274 6.00853 -2.002141 4.488486 1.223262
1.79217 0.64784 8.89944 -3.425740 -1.347833 -3.667344
4.24619 1.76190 10.99840 -3.602619 1.462891 3.629070
0.55028 3.05618 7.40419 4.329177 -0.675370 4.285203
2.95581 4.13751 12.51349 3.364732 0.843733 -4.020990
3.83426 4.46025 9.63790 2.658613 -5.830110 0.139047
1.45036 2.70004 10.29825 2.505663 4.701084 -1.254609
3.36665 2.03831 13.89544 -2.986372 -4.606181 -1.348181
0.99950 0.30914 13.17477 -3.107346 4.446067 1.395666
1.85360 5.42261 1.65998 -3.446375 -1.416185 -3.605003
4.16485 6.47549 3.78704 -3.466621 1.297961 4.133492
0.57490 7.81936 0.15825 3.790615 -1.672616 3.456667
2.91177 8.85915 5.32290 3.305192 0.634604 -4.149098
3.86022 9.21935 2.46014 2.649899 -4.798259 1.183375
1.42588 7.51965 3.05567 3.972448 4.249093 -0.943018
3.32118 6.80620 6.71234 -3.028807 -4.412102 -0.969951
0.85588 5.12569 6.06255 -2.358027 4.607046 1.126991
1.78317 5.42269 8.95568 -3.393457 -1.375971 -3.650192
0.55144 7.82075 7.43341 3.289006 -3.131994 4.474366
3.00737 8.97498 12.49921 3.655662 1.603358 -3.822544
3.83982 9.28520 9.59846 3.043952 -4.167086 0.610490
1.42949 7.58257 10.33514 3.604182 5.181541 -2.028495
3.35523 6.84618 13.86233 -3.220529 -4.629890 -1.010444
0.98419 5.13741 13.13536 -2.964856 4.289628 1.812805
1.94529 10.17122 1.62967 -3.215895 -0.594408 -3.965731
4.09599 11.23808 3.76604 -3.345880 2.294523 3.510519
0.58247 12.58030 0.17752 3.653301 -1.142536 3.789911
2.94527 13.64442 5.33945 2.706236 1.456675 -4.077292
3.76834 13.94724 2.40566 3.283142 -5.762224 0.246316
1.35166 12.31008 3.12450 3.713028 4.427218 -1.770431
3.27217 11.59809 6.67506 -2.971834 -4.443105 -0.991012
1.76818 10.25592 8.93494 -3.369919 -2.287195 -3.051465
4.24315 11.36017 10.94770 -3.440836 1.448904 3.868312
0.52500 12.64039 7.40884 3.288726 -1.244531 4.155662
2.97021 13.73689 12.48896 3.634950 1.586198 -3.776615
3.84516 14.06848 9.60104 2.694716 -4.539077 1.213933
1.45125 12.32678 10.28071 2.848000 4.531557 -0.988125
3.39859 11.67440 13.83820 -3.124170 -4.707978 -1.328742
1.05533 9.92814 13.09896 -3.468895 4.447667 1.415408
6.54833 0.57505 1.73885 -3.757129 -0.986236 -3.654704
9.20089 2.03434 3.84837 -4.896103 1.110075 2.594010
5.31669 2.97823 0.20950 3.823502 -1.080638 3.878494
7.68590 4.35021 5.18749 3.828767 1.732273 -3.920764
8.60695 4.54498 2.28754 2.798933 -4.208143 2.310749
6.32929 2.71780 3.05139 3.233361 5.135980 -1.252309
5.71556 0.34542 5.94051 -3.199663 4.045339 1.724995
6.62736 0.60329 8.83622 -3.895315 -1.529630 -3.155978
8.99394 1.80828 11.03480 -3.803974 1.496029 3.748609
5.23395 2.97783 7.42950 3.105194 -0.243310 4.135315
7.72375 4.19994 12.52535 3.723599 1.250077 -3.646234
8.61293 4.49483 9.67425 2.940523 -4.548124 1.182202
6.21089 2.74221 10.31659 3.047295 4.616101 -1.241998
8.10572 2.02768 13.94860 -4.118394 -4.965058 -1.442389
5.74355 0.31277 13.19402 -2.952298 4.580789 1.434889
6.62884 5.38750 1.66036 -3.633401 -2.552169 -4.320489
9.16420 6.69835 3.84874 -3.416821 0.411562 3.984538
5.30317 7.78983 0.20073 3.932135 -1.476913 3.195287
7.71942 9.02628 5.24623 5.225450 0.868058 -3.587457
8.66090 9.29818 2.35109 3.691704 -4.216930 0.968640
8.11548 6.91991 6.69495 -3.269300 -4.511884 -1.178777
5.75581 5.13641 5.97861 -3.350835 4.517922 1.667114
6.62850 5.39615 8.87493 -3.588543 -0.930408 -3.533780
8.98323 6.60572 10.97898 -3.684527 1.275828 3.880748
5.30220 7.79090 7.41509 3.425813 -2.294533 4.198802
7.76235 9.00371 12.50056 3.519530 1.105648 -3.937259
8.61556 9.30681 9.61645 2.714989 -4.640539 1.348803
6.23229 7.59091 10.30343 4.587496 5.124275 -2.075201
8.10088 6.89038 13.87080 -2.542605 -4.549927 -1.091466
5.74114 5.12973 13.15981 -2.589760 4.348662 2.096141
6.63508 10.18260 1.67733 -3.492591 -1.106315 -4.024137
9.02701 11.35987 3.75236 -4.733625 0.196018 3.973456
5.32633 12.57374 0.19148 3.680543 -1.076130 3.881026
8.49981 13.84215 2.08125 3.231585 -3.504256 1.571437
6.18758 12.24623 3.07624 2.289660 4.393075 -1.740478
8.06691 11.70465 6.62667 -2.196061 -4.241784 -1.493006
6.63373 10.22446 8.85226 -3.675596 -1.887483 -3.018258
9.01487 11.40400 10.98288 -3.630959 1.201964 3.871128
5.27978 12.58496 7.38948 3.660326 -1.009655 3.977216
7.72314 13.75843 12.51084 3.546197 1.627918 -3.621210
8.62893 14.10540 9.65209 2.864929 -4.570622 1.229941
6.22728 12.33794 10.27672 3.154891 4.411757 -1.097465
8.15635 11.67285 13.89226 -2.640869 -4.466832 -1.184350
5.79181 9.94556 13.14313 -3.173323 4.401310 1.410642
11.21984 0.73699 1.72078 -2.502216 -2.246754 -4.105817
13.81112 1.90908 3.78355 -4.083823 1.339269 3.232447
12.43589 4.32142 5.21044 3.690572 2.110805 -3.776396
13.42520 4.55289 2.32835 2.719201 -4.206139 1.487383
11.02623 2.84384 2.99386 3.780516 4.979297 -0.913565
10.47206 0.42196 6.05734 -2.883385 4.376582 1.383628
11.43091 0.63873 8.91317 -3.978911 -1.414159 -3.282072
13.76083 1.67768 11.00698 -3.077507 2.047472 3.526602
10.05775 3.04065 7.49831 4.205845 0.035065 4.406639
12.58774 4.08609 12.57456 2.719419 1.075512 -3.997311
13.39377 4.39314 9.64674 3.079729 -6.099533 -0.024354
10.97560 2.72925 10.38593 3.177418 4.554213 -1.490870
12.98319 1.95804 13.95475 -2.769378 -4.502372 -1.937055
10.51023 0.35897 13.19347 -3.096531 4.185027 0.442632
11.37009 5.56534 1.67519 -3.043333 -1.484089 -4.060107
13.87015 6.72330 3.86042 -3.971908 0.339602 4.052978
10.20521 7.94641 0.09723 2.954588 -1.754508 3.779698
12.37740 9.12154 5.19979 3.626659 0.503946 -3.371495
11.09159 7.57136 2.95788 2.290751 4.928875 -1.175658
12.87500 6.90576 6.73762 -2.917657 -4.360073 -1.198839
10.48354 5.13262 6.07681 -3.019265 4.580082 1.281895
11.41073 5.41788 8.96008 -3.527015 -1.228237 -3.649178
10.08387 7.80408 7.46829 3.697085 -1.315967 3.537694
12.64431 8.88405 12.53669 2.967781 2.301185 -3.720194
13.38525 9.23028 9.61385 3.225227 -4.186723 0.708198
10.95344 7.59097 10.38074 2.833862 4.446427 -1.905529
12.96400 6.84957 13.85166 -3.556878 -4.578180 -0.714657
10.51730 5.20609 13.16950 -2.908355 6.174253 -0.166346
11.42783 10.30516 1.65217 -3.950959 -2.451858 -5.014052
13.83492 11.50329 3.85059 -3.927171 1.465863 3.909180
10.33441 12.70522 0.02422 2.737596 -2.715227 3.459569
12.41325 13.91830 5.20406 4.198158 0.926873 -3.617576
13.41618 14.08368 2.32628 3.256442 -4.061271 1.025328
12.82694 11.72520 6.70206 -3.352749 -4.169838 -1.094242
10.47212 9.95948 6.02128 -3.445833 4.471222 1.243445
11.40145 10.22834 8.90852 -3.697383 -1.417539 -3.593634
13.77800 11.27502 10.92587 -3.040541 1.790497 3.945698
10.05793 12.62326 7.45708 3.499766 -1.277192 3.608646
12.61054 13.63863 12.55862 2.941279 1.953584 -3.893418
13.40960 14.03305 9.64515 2.943852 -4.595656 1.127818
10.99000 12.33859 10.34458 3.251045 4.376841 -1.406946
13.05074 11.59334 13.84260 -3.445866 -4.599178 -0.973621
10.57899 9.96248 13.14022 -2.690099 4.478680 1.156794
4.08932 1.64623 3.71448 -1.918309 1.671276 2.430640
4.20406 6.53580 10.95430 -3.596592 1.004958 2.787934
0.79500 9.90088 6.06513 -1.841528 3.915872 -0.551284
8.04266 2.19264 6.66790 -2.407204 -2.747679 -0.436938
6.32654 7.45931 3.04889 1.785236 3.949974 0.689403
7.80110 13.95762 4.99124 0.057232 -0.760486 -0.507838
5.69808 9.88254 5.96366 -2.474202 3.129851 0.044911
10.23290 3.17094 0.05869 2.363805 -1.535385 2.747459
12.84275 2.19619 6.67562 -2.338990 -3.063634 0.165881
13.48421 9.36812 2.35025 2.176031 -3.347785 -0.133992
13.71589 6.45227 10.91729 -2.725324 1.394008 2.772681
11.01149 12.33050 3.00367 2.275089 4.178783 0.270808
3.69005 0.96443 2.97073 -0.361557 0.528292 0.029199
3.90132 5.85544 10.17087 -0.334446 0.434351 -0.036111
0.61867 8.96080 6.55995 -0.115712 -0.073682 -0.385810
7.88793 3.17315 6.22186 -0.032912 -0.141006 0.401134
6.48351 6.51151 2.55908 0.103773 -0.204963 0.233580
7.47857 0.26887 4.20899 0.236158 0.452608 -0.633694
5.65017 8.89419 6.41132 0.026117 0.224831 -0.311305
10.64426 3.83280 13.68828 0.452140 -0.707983 0.128757
12.69750 3.16796 6.20966 -0.042073 -0.068979 0.248243
13.61907 10.34648 2.80520 0.129643 0.153879 -0.019553
13.32355 5.76499 10.18056 -0.439306 0.659252 0.066504
11.14211 11.35433 2.57356 -0.113816 0.135069 0.471704
5.12374 1.85985 3.47883 -0.027274 -0.268482 0.330598
5.22671 6.79889 10.80695 0.251802 -0.330780 0.512899
1.46245 9.74335 5.22398 -0.368054 0.183730 -0.135928
8.68905 2.29463 7.53227 -0.631781 -0.366765 0.170256
5.67288 7.31761 3.90437 0.325776 0.210154 0.101816
8.74098 13.45347 5.19758 1.198266 -0.084826 -0.132317
6.34346 9.84740 5.09040 -0.752237 0.504506 -0.150513
9.20224 2.96363 14.19763 0.032423 0.475357 0.278401
13.52674 2.29794 7.51077 -0.666979 -0.398130 0.105289
12.82802 9.46021 1.48811 0.908256 -0.565869 -0.018505
0.36076 6.67663 10.67713 0.116452 -0.363057 0.328361
10.33240 12.26067 3.84734 0.751175 0.512670 0.167494
-----------------------------------------------------------------------------------
total drift: 0.021634 -0.066413 0.100401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1592.5604342726 eV
energy without entropy= -1592.5720541413 energy(sigma->0) = -1592.56430756
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1467707E+03 (-0.5065372E+04)
number of electron 1151.9999878 magnetization
augmentation part 73.9072224 magnetization
free energy = -0.144578969035E+04 energy without entropy= -0.144580128617E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3298041E+03 (-0.3430688E+03)
number of electron 1151.9999873 magnetization
augmentation part 80.5388080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
0.6925
free energy = -0.177559382587E+04 energy without entropy= -0.177560542168E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3060253E+02 (-0.8749294E+01)
number of electron 1151.9999876 magnetization
augmentation part 75.9088707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
1.0973 1.0973
free energy = -0.174499129438E+04 energy without entropy= -0.174500289019E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.9128792E+01 (-0.4631024E+01)
number of electron 1151.9999880 magnetization
augmentation part 72.2149297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
0.8138 1.3123 1.3123
free energy = -0.173586250272E+04 energy without entropy= -0.173587409853E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1992909E-01 (-0.7170626E+00)
number of electron 1151.9999878 magnetization
augmentation part 73.6413329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
1.5736 1.5736 0.9054 0.9054
free energy = -0.173588243181E+04 energy without entropy= -0.173589402762E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.7256651E+00 (-0.3017439E+00)
number of electron 1151.9999879 magnetization
augmentation part 73.0853783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.0924 1.4124 0.8859 0.9179 0.9179
free energy = -0.173515676667E+04 energy without entropy= -0.173516836248E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1227550E-01 (-0.3269308E-01)
number of electron 1151.9999879 magnetization
augmentation part 72.9233473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.2526 1.4615 1.0008 1.0008 1.0042 0.7663
free energy = -0.173514449118E+04 energy without entropy= -0.173515608699E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.9446111E-03 (-0.1154093E-01)
number of electron 1151.9999879 magnetization
augmentation part 72.8972351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
2.4352 1.2967 1.2967 0.9056 0.9056 0.9066 0.9066
free energy = -0.173514543579E+04 energy without entropy= -0.173515703160E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.3523386E-02 (-0.2679692E-02)
number of electron 1151.9999879 magnetization
augmentation part 72.8163515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.3783 1.5059 1.5059 1.0090 1.0090 0.9458 0.9458 0.6628
free energy = -0.173514191240E+04 energy without entropy= -0.173515350821E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2071948E-02 (-0.1483387E-02)
number of electron 1151.9999879 magnetization
augmentation part 72.8507038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.6864 1.9766 1.3626 0.9297 0.9297 0.9130 0.8017 0.9011 0.9011
free energy = -0.173513984045E+04 energy without entropy= -0.173515143626E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.6879011E-03 (-0.2170179E-03)
number of electron 1151.9999879 magnetization
augmentation part 72.8689523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
2.4206 2.4206 0.9661 0.9661 1.2821 1.1806 0.9575 0.9575 0.8447 0.6981
free energy = -0.173513915255E+04 energy without entropy= -0.173515074836E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1091810E-04 (-0.2444967E-03)
number of electron 1151.9999879 magnetization
augmentation part 72.8752566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
2.6953 2.6953 1.7116 0.9550 0.9550 1.2863 0.9489 0.9489 0.8751 0.8751
0.7995
free energy = -0.173513916347E+04 energy without entropy= -0.173515075928E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1042290E-03 (-0.6426642E-04)
number of electron 1151.9999879 magnetization
augmentation part 72.8727037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
3.5259 2.5246 1.7968 1.3766 0.9440 0.9440 0.9742 0.9742 0.9325 0.9325
0.7824 0.7824
free energy = -0.173513905924E+04 energy without entropy= -0.173515065505E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1701085E-04 (-0.1274878E-04)
number of electron 1151.9999879 magnetization
augmentation part 72.8734976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
3.6553 2.6242 1.9349 1.3566 0.9097 0.9097 0.9985 0.9985 0.9021 0.9021
0.7853 0.8481 0.8481
free energy = -0.173513904223E+04 energy without entropy= -0.173515063804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.3518449E-05 (-0.1037486E-04)
number of electron 1151.9999879 magnetization
augmentation part 72.8726719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
3.8196 2.6038 1.9450 1.3482 0.9949 0.9949 0.8858 0.8858 0.7815 0.7815
0.9225 0.9225 0.8200 0.8200
free energy = -0.173513904575E+04 energy without entropy= -0.173515064156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.3498571E-06 (-0.4500260E-06)
number of electron 1151.9999879 magnetization
augmentation part 72.8726719 magnetization
free energy = -0.173513904540E+04 energy without entropy= -0.173515064121E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.6747 2 -87.0838 3 -87.7215 4 -87.1359 5 -87.5686
6 -87.6229 7 -87.2151 8 -87.5123 9 -87.5618 10 -87.3981
11 -86.9152 12 -87.3336 13 -87.3016 14 -86.9810 15 -87.4561
16 -86.8200 17 -87.5849 18 -86.9432 19 -87.7254 20 -87.6255
21 -87.1305 22 -87.6438 23 -87.6751 24 -87.6713 25 -87.4804
26 -86.7969 27 -87.4567 28 -87.3079 29 -86.8740 30 -87.6785
31 -87.2816 32 -87.4804 33 -87.5313 34 -87.3593 35 -87.0441
36 -86.8545 37 -87.2941 38 -87.4424 39 -87.4962 40 -87.3267
41 -87.7450 42 -87.3686 43 -87.5017 44 -87.2842 45 -87.0822
46 -87.7364 47 -87.6835 48 -87.6804 49 -87.1643 50 -87.1474
51 -87.1308 52 -87.7051 53 -86.9477 54 -87.6619 55 -87.2570
56 -87.4665 57 -87.5860 58 -87.4670 59 -87.4480 60 -86.9552
61 -87.4717 62 -87.0133 63 -87.5205 64 -86.9628 65 -87.4601
66 -86.8378 67 -87.1203 68 -86.9317 69 -87.7730 70 -87.6280
71 -87.7497 72 -87.7092 73 -72.6554 74 -72.6817 75 -72.7538
76 -72.6296 77 -73.0657 78 -73.0033 79 -72.7021 80 -72.6039
81 -72.6318 82 -72.4322 83 -72.5615 84 -72.5701 85 -72.6210
86 -72.8191 87 -72.8699 88 -72.6031 89 -72.3919 90 -72.7570
91 -72.3439 92 -72.6275 93 -72.9246 94 -72.4978 95 -72.6349
96 -72.3285 97 -72.4672 98 -72.8316 99 -72.6599 100 -72.7983
101 -72.9867 102 -72.8370 103 -72.5160 104 -72.8573 105 -72.5383
106 -72.7036 107 -72.7443 108 -72.8781 109 -72.9278 110 -72.5276
111 -72.6610 112 -72.9557 113 -72.6613 114 -72.8450 115 -72.8542
116 -72.8295 117 -72.8640 118 -72.6217 119 -72.7684 120 -72.5969
121 -72.5174 122 -72.7952 123 -72.6453 124 -72.8571 125 -72.7497
126 -72.5951 127 -72.3520 128 -72.5355 129 -72.6246 130 -72.6820
131 -72.8313 132 -72.8062 133 -72.6192 134 -72.5669 135 -72.5624
136 -72.6520 137 -72.9810 138 -72.6065 139 -72.5614 140 -72.2953
141 -72.5247 142 -72.4096 143 -72.6227 144 -72.7054 145 -72.7657
146 -72.7521 147 -72.8054 148 -72.8305 149 -72.6207 150 -72.7207
151 -72.8716 152 -73.0106 153 -72.5504 154 -72.5008 155 -72.7073
156 -72.9445 157 -72.6967 158 -72.9159 159 -72.8477 160 -72.9034
161 -72.8600 162 -73.1078 163 -72.6599 164 -72.6042 165 -72.9614
166 -73.2147 167 -73.3192 168 -72.8269 169 -72.5556 170 -72.4066
171 -72.4885 172 -72.5470 173 -72.5974 174 -72.9940 175 -72.8387
176 -72.6899 177 -72.7340 178 -72.5849 179 -72.3289 180 -72.6759
181 -72.6320 182 -72.6589 183 -72.3398 184 -72.5248 185 -72.7544
186 -72.6993 187 -72.8093 188 -72.9802 189 -72.6941 190 -72.6423
191 -72.6507 192 -72.6886 193 -73.1144 194 -73.1165 195 -73.1329
196 -72.8676 197 -72.6745 198 -72.6588 199 -72.7994 200 -72.6819
201 -72.8363 202 -72.8912 203 -72.8732 204 -72.8153 205 -49.9107
206 -49.6982 207 -49.7853 208 -49.6974 209 -49.7536 210 -49.9289
211 -49.8201 212 -49.9384 213 -49.7712 214 -49.7985 215 -49.7455
216 -49.8483 217 -33.3549 218 -33.2685 219 -33.1649 220 -33.3179
221 -33.0960 222 -35.2798 223 -33.2487 224 -33.4363 225 -33.2674
226 -33.1794 227 -33.2833 228 -33.2862 229 -33.4552 230 -33.1253
231 -33.6268 232 -33.4707 233 -33.5388 234 -35.3919 235 -33.5940
236 -33.4257 237 -33.5303 238 -33.6356 239 -33.2016 240 -33.7674
E-fermi : 3.3379 XC(G=0): -9.1090 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.8584 2.00000
2 -17.7433 2.00000
3 -17.7292 2.00000
4 -17.6457 2.00000
5 -17.6183 2.00000
6 -17.6118 2.00000
7 -17.5956 2.00000
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178 -5.7365 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14597.25162-14311.61598-15490.08930 177.90704 55.21415 -80.88810
Hartree 7762.45189 8572.53132 7317.14538 55.27607 3.05724 -31.88197
E(xc) -5186.65305 -5181.46698 -5184.65953 0.87077 0.04909 -0.39414
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -298.6917403 -368.9844193 -380.8760165 1.4678762 -0.2784193 6.5194809
in kB -160.9374580 -198.8117062 -205.2189922 0.7909033 -0.1500145 3.5127475
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
-.210E+02 0.474E+01 -.969E+01 -.377E-12 -.180E-13 0.604E-12 0.209E+02 -.480E+01 0.977E+01 0.195E-02 0.272E-02 -.684E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.66634 1.49512 0.07214 -0.853945 -0.297618 0.032145
3.99240 0.76376 5.48714 -1.142467 0.762669 -1.202375
0.73106 3.93809 1.81231 0.843134 0.008778 -0.613676
3.03761 3.29760 3.65883 2.028425 1.106646 0.078768
1.65277 1.47043 7.22248 -2.777255 0.370482 1.419048
4.05321 0.86153 12.62481 -0.763512 0.465361 -0.154508
0.73869 3.87226 9.07121 1.106986 0.093271 -0.090446
3.12296 3.24657 10.92026 0.798200 0.256177 -1.189747
1.67295 6.31365 0.02531 -1.343084 -0.893697 0.608661
4.00671 5.58384 5.44762 -0.189981 2.146673 0.543457
0.85163 8.69059 1.74460 0.843933 0.197111 -0.031235
3.07671 8.03164 3.63131 3.027909 -0.048645 1.369593
1.63178 6.26946 7.28230 -0.861478 -0.505960 0.813592
4.02457 5.63350 12.68635 -0.449296 -0.285814 -0.911365
0.68513 8.78222 9.10296 1.738155 -1.610722 -0.889137
3.12247 8.16756 10.88451 0.950532 0.169159 -1.128172
1.73107 11.08235 0.02984 -1.360346 0.155351 0.028903
3.91628 10.46446 5.42084 -0.975246 -1.040924 -0.789888
0.70409 13.48741 1.81887 2.421703 -0.472165 -0.810865
3.04494 12.75724 3.71388 1.218265 1.285371 -0.921977
1.63406 11.17192 7.31873 -1.984550 -1.775779 0.006727
4.08532 10.48626 12.58893 -0.730342 0.740328 0.030159
0.70522 13.49584 9.02669 1.086329 0.470446 0.831558
3.13539 12.87390 10.83715 1.152091 0.389424 0.385755
6.39462 1.45483 0.10271 -1.386889 -0.095996 0.376449
8.97867 1.09120 5.39799 -4.095288 0.593822 -0.771461
5.47893 3.87527 1.81069 2.138474 -0.346676 -0.054702
8.02860 3.39890 3.57913 -0.813083 1.229125 0.636089
6.32480 1.46476 7.24526 -0.921749 0.680898 0.563861
8.85873 0.85509 12.63734 -2.469900 1.008114 -0.531255
5.50385 3.84976 9.00725 1.031293 0.813420 0.812158
7.89117 3.29847 10.89981 1.000411 0.682523 0.065043
6.40180 6.31478 0.00176 -0.101156 -0.505501 0.943007
8.87615 5.80284 5.41316 -1.427171 -0.285613 0.881101
5.48836 8.72830 1.78074 1.397668 -1.382904 0.773099
8.06369 8.13762 3.64223 0.896750 -0.067686 0.596301
6.44997 6.28403 7.25471 -1.478887 -0.279148 0.563372
8.81221 5.74658 12.60768 -1.075685 0.290143 -0.245591
5.49289 8.79064 9.04079 1.975641 -1.603042 -0.598190
7.95068 8.14951 10.87995 1.015852 -0.107238 -0.222766
6.46699 11.08582 0.06675 -0.984702 0.058425 -0.501411
8.82029 10.51471 5.43909 -1.662791 0.274987 -0.347328
5.47453 13.39237 1.82543 0.631630 0.388327 -0.361259
7.86758 12.78569 3.40597 1.286958 -0.042570 1.804716
6.42235 11.17532 7.26766 -0.299078 -1.650180 -0.684862
8.87395 10.52939 12.61523 -1.013341 -0.185338 -0.092338
5.51466 13.50202 8.99158 0.717891 -0.342674 0.930806
7.90075 12.90367 10.86068 1.166608 0.269614 0.429252
11.27219 1.48663 0.07918 -1.050048 0.093595 -1.310651
13.58211 0.92723 5.34264 -0.310610 2.181959 1.379133
10.34465 4.05761 1.80900 0.050661 0.096643 -0.634314
12.68552 3.37253 3.54473 2.581395 1.186718 1.639652
11.15035 1.49338 7.31118 -0.677180 1.367015 1.676418
13.65566 0.80775 12.68557 -0.723007 0.297786 -1.209768
10.28846 3.92148 9.11873 1.440851 0.429231 0.448084
12.68493 3.18545 10.96044 1.044800 0.821966 -0.952387
11.29569 6.41023 0.05193 -2.842029 -0.233476 -0.205667
13.59668 5.80185 5.41778 -0.744371 -0.519299 1.353355
10.31559 8.72279 1.77796 2.013675 0.106957 -1.294148
12.67419 8.15339 3.67878 1.335191 0.614092 -0.855055
11.19763 6.33155 7.32638 -0.844383 -0.777207 0.250574
13.65461 5.60399 12.68933 -1.492667 -0.008515 -0.989573
10.29809 8.73695 9.08533 0.494297 -0.407820 -0.731747
12.65347 8.10781 10.87992 1.006857 0.365910 -0.414689
11.31726 11.19258 14.30195 -1.229045 -1.977033 0.597091
13.47188 10.59712 5.42686 -0.910753 -0.508412 -0.595031
10.25665 13.56659 1.65781 1.037607 -2.226862 0.537547
12.73307 13.02059 3.65386 1.019922 -0.814108 -0.449687
11.19165 11.14817 7.28778 -2.313840 -0.900767 0.680888
13.71568 10.40787 12.58010 -1.243259 1.098579 0.038526
10.30451 13.53072 9.07370 0.835758 -0.653769 0.176622
12.71171 12.82298 10.87550 1.234440 0.469110 0.235657
1.68262 0.54595 1.51732 -1.771591 -0.826332 -1.559736
0.73666 2.94652 0.36511 1.593938 -0.721518 1.855114
3.13817 4.20306 5.18029 0.585370 -0.180471 -2.250822
4.00694 4.24468 2.46318 0.289242 -1.629529 0.521040
1.52071 3.02278 3.03786 0.588081 2.077255 -0.664515
3.12235 1.80672 6.62328 0.247607 -2.225491 -0.679169
0.73636 0.57928 6.06755 -0.875880 1.547431 -0.293136
1.62690 0.58281 8.72251 -1.697247 -1.217491 -1.819446
4.07239 1.83247 11.17348 -1.624696 0.389102 1.976570
0.75913 3.02360 7.61092 2.108927 -1.977251 0.809199
3.11813 4.17822 12.31951 1.320009 0.690095 -0.674420
3.96252 4.17899 9.64460 1.014966 -2.304495 0.709967
1.57124 2.92683 10.23773 1.834050 1.907324 0.383115
3.22258 1.81609 13.83040 -1.508476 -2.068462 -0.335439
0.84960 0.52363 13.24210 -1.345925 2.080285 0.543402
1.68733 5.35429 1.48607 -1.719714 -0.784079 -1.642908
3.99761 6.53810 3.98645 -1.849949 0.952098 1.595528
0.75777 7.73867 0.32501 2.045470 -1.114302 1.193740
3.07122 8.88977 5.12274 1.101732 1.427447 -1.918673
3.98806 8.98787 2.51723 0.524085 -1.481629 -0.292042
1.61752 7.72464 3.01017 -0.083311 1.664208 -1.473039
3.17506 6.59335 6.66555 -1.211894 -2.380556 -0.578387
0.74212 5.34794 6.11692 -1.635935 2.193003 -0.240533
1.61946 5.35631 8.77959 -1.524679 -0.978836 -1.626700
0.71011 7.66965 7.64927 1.319823 0.126711 1.863190
3.18373 9.05233 12.31480 1.414164 1.454230 -1.030783
3.98666 9.08417 9.62791 0.640065 -1.307269 0.675923
1.60337 7.83254 10.23728 0.584428 2.444096 -0.396026
3.19986 6.62283 13.81358 -1.151670 -1.875088 0.159833
0.84116 5.34435 13.22282 -0.883275 1.789264 1.202043
1.79015 10.14255 1.43835 -1.016562 -0.900312 -1.662850
3.93458 11.34877 3.93540 -1.756647 0.698747 1.823999
0.75871 12.52518 0.36035 1.600389 -0.847221 1.792442
3.07583 13.71470 5.14275 1.163140 0.236643 -1.260286
3.92672 13.66925 2.41755 0.864484 -2.177396 0.785820
1.53078 12.52366 3.03909 0.678929 2.007409 -0.531020
3.12880 11.38375 6.62725 -0.417316 -1.008390 -0.011864
1.60561 10.14558 8.78773 -1.057443 0.365263 -1.719369
4.07715 11.43007 11.13431 -1.672323 0.878215 1.651735
0.68366 12.58035 7.60932 1.628253 -0.737812 1.483413
3.14557 13.81342 12.30677 1.482433 0.648633 -1.801980
3.97517 13.84950 9.65960 1.439459 -2.208316 0.128784
1.58864 12.54539 10.23304 1.118551 2.102694 -0.597788
3.24787 11.44727 13.77410 -1.121602 -2.018246 -0.460927
0.88799 10.14271 13.16724 -1.119471 1.971766 0.666653
6.36708 0.52747 1.56253 -1.806575 -1.194638 -1.460053
8.96469 2.08789 3.97351 -0.506876 -0.112750 0.970015
5.50115 2.92610 0.39661 1.334218 -1.206905 1.358247
7.87061 4.43378 4.99835 2.042112 0.573690 -1.553205
8.74198 4.34196 2.39902 2.538500 -1.325711 0.096134
6.48527 2.96558 2.99098 0.887463 2.126466 -0.577387
5.56120 0.54058 6.02373 -1.763843 1.422906 1.286134
6.43944 0.52950 8.68396 -2.012754 -0.970678 -1.287107
8.81042 1.88045 11.21565 -1.431847 0.269496 1.886471
5.38375 2.96610 7.62900 1.364981 -1.966168 0.559802
7.90338 4.26025 12.34944 1.674940 0.964451 -1.565658
8.75479 4.27541 9.73128 1.050693 -2.141876 0.569130
6.35790 2.96490 10.25667 1.353500 1.917760 -0.482705
7.90704 1.78815 13.87902 -0.231003 -2.153877 -0.974946
5.60113 0.53376 13.26324 -1.776143 1.847535 0.165157
6.45355 5.26437 1.45193 -1.684779 -0.182936 -1.798147
8.99937 6.71820 4.04097 -0.852433 1.281153 0.754226
5.49287 7.71858 0.35488 1.256503 -0.380264 1.020506
7.97151 9.06816 5.07316 2.172794 0.872945 -1.060587
8.83900 9.09475 2.39782 0.646045 -1.975787 0.803956
7.95776 6.70224 6.63809 -0.867178 -2.133745 -0.762314
5.59415 5.35437 6.05904 -1.629131 1.760056 0.210477
6.45538 5.35127 8.70445 -1.787856 -1.477761 -1.397847
8.80548 6.66727 11.16619 -1.604697 1.026965 1.456230
5.46747 7.68021 7.61765 1.643212 -0.166330 1.937779
7.93214 9.05705 12.31061 1.900344 1.506321 -1.036738
8.74654 9.08294 9.68152 1.830064 -1.750707 0.155148
6.45360 7.83812 10.20331 0.353535 1.900905 -0.504131
7.97822 6.67088 13.81814 -1.631626 -2.025306 -0.306062
5.61620 5.33952 13.26094 -1.855858 1.516271 0.253618
6.46659 10.12923 1.48320 -1.677135 -0.436290 -1.787918
8.79865 11.36932 3.94405 -1.610670 0.792068 0.841363
5.50389 12.52183 0.37871 1.866396 -1.367540 0.943202
8.65571 13.67309 2.15706 0.735331 -1.378851 -0.187082
6.29804 12.45817 2.99228 0.662759 1.384068 -1.178219
7.96097 11.50001 6.55464 -1.040823 -1.755415 0.444284
6.45641 10.13340 8.70665 -1.358295 0.277120 -1.527801
8.83970 11.46199 11.16964 -1.608832 0.942830 1.579967
5.45637 12.53625 7.58135 1.441757 -0.105607 1.839416
7.89422 13.83696 12.33614 1.602953 0.548513 -1.894264
8.76714 13.88490 9.71142 1.328119 -2.106223 0.245496
6.37948 12.55077 10.22377 1.050419 2.154030 -0.712145
8.02895 11.45735 13.83512 -1.470888 -2.180773 -0.263437
5.63872 10.15789 13.21118 -1.377003 2.065576 0.500106
11.09912 0.62860 1.52270 -0.722308 -0.556524 -1.757285
13.61410 1.97369 3.93949 -1.547165 0.417226 0.825111
12.61393 4.42325 5.02826 1.784542 0.165001 -2.087052
13.55638 4.34997 2.40010 1.460052 -2.271760 0.204157
11.20861 3.08405 2.94979 -0.048823 1.556996 -0.474145
10.33296 0.63310 6.12409 0.904081 0.806630 0.654063
11.23896 0.57051 8.75484 -2.143012 -1.306286 -1.340174
13.61236 1.77645 11.17711 -1.386831 0.071997 2.458218
10.26065 3.04235 7.71089 1.299025 -1.849584 0.832719
12.71894 4.13797 12.38172 1.363267 0.579068 -1.068027
13.54234 4.09889 9.64556 0.965967 -2.166718 0.794690
11.12889 2.94896 10.31400 1.388884 1.963409 -0.177167
12.84959 1.74083 13.86130 -1.432026 -2.154796 -0.101615
10.36085 0.56087 13.21483 -0.145263 1.334283 0.731720
11.22327 5.49374 1.47932 -1.062071 -0.476432 -1.062476
13.67854 6.73968 4.05595 -1.871170 1.442193 0.732531
10.34775 7.86177 0.27957 1.607953 -1.281540 1.843620
12.55236 9.14585 5.03715 0.934050 0.885304 -0.712585
11.20210 7.80914 2.90116 0.577766 1.329496 0.346234
12.73425 6.69542 6.67979 -1.256460 -2.057811 -0.633949
10.33789 5.35358 6.13865 -1.003391 2.290550 0.406435
11.24058 5.35863 8.78403 -1.624398 -0.512838 -1.696353
10.26223 7.74059 7.63895 1.615567 -0.327125 1.817161
12.78748 8.99507 12.35722 1.222315 0.996107 -1.749560
13.54085 9.02830 9.64802 0.220994 -1.218573 0.656016
11.09015 7.80548 10.28881 1.259190 2.335545 -0.421827
12.79241 6.62870 13.81719 -0.165693 -1.901781 -0.221818
10.37699 5.50395 13.16148 -0.567143 2.083556 0.782940
11.23722 10.18688 1.41028 -1.852580 -0.611921 -1.776661
13.64547 11.57401 4.03918 -1.624257 1.472622 1.328675
10.46648 12.57423 0.19112 0.572797 0.640239 1.678077
12.61578 13.96302 5.02953 1.960273 0.702625 -1.007624
13.57328 13.88775 2.37574 0.931697 -1.731103 0.897801
12.66520 11.52403 6.64927 -0.960103 -1.588630 -0.576816
10.30589 10.17519 6.08127 -0.060984 2.284614 0.998678
11.22308 10.15996 8.73515 -1.533949 -0.448288 -1.879299
13.63131 11.36140 11.11622 -1.500738 0.903153 1.839357
10.22677 12.56164 7.63118 1.833530 -0.630963 1.616219
12.75243 13.73287 12.37079 1.447884 0.920680 -1.799707
13.55162 13.81135 9.69956 1.307593 -2.145988 0.223626
11.14684 12.54974 10.27670 1.308624 2.096885 -0.601029
12.88450 11.37146 13.79563 -0.770485 -1.771980 -0.768239
10.44921 10.17854 13.19603 -1.713728 2.189929 -0.253226
3.99678 1.72686 3.83174 0.885581 -1.396694 -0.885383
4.03055 6.58428 11.08880 2.650510 -0.618818 -1.404318
0.70616 10.08979 6.03854 0.930087 -1.919849 0.751650
7.92653 2.06008 6.64683 1.668225 1.520007 0.627403
6.41266 7.64987 3.08214 -0.594708 -1.910677 -0.872318
7.80386 13.92094 4.96674 0.888947 0.043226 -1.056630
5.57872 10.03353 5.96582 1.431056 -1.096349 0.155963
10.34693 3.09687 0.19124 -1.278981 0.823816 -1.270194
12.72991 2.04839 6.68362 1.542283 1.043572 -0.597088
13.58919 9.20661 2.34379 -0.401534 1.526326 0.603374
13.58442 6.51952 11.05106 1.902074 -0.808220 -1.287240
11.12124 12.53210 3.01673 -1.268600 -1.841479 -0.288348
3.67261 0.98992 2.97214 0.040088 1.394327 1.654820
3.88518 5.87640 10.16913 -0.439969 1.196878 1.665183
0.61309 8.95724 6.54133 -0.113907 2.659931 -0.937401
7.88634 3.16635 6.24121 -0.445839 -1.956969 0.653726
6.48852 6.50162 2.57035 0.185670 2.846281 1.030696
7.48997 0.29070 4.17842 0.676914 -0.223795 0.437928
5.65143 8.90504 6.39630 -0.639225 2.463762 -0.642861
10.66608 3.79864 13.69450 0.104002 -1.196442 1.630560
12.69547 3.16463 6.22163 -0.439363 -2.427054 0.775045
13.62532 10.35390 2.80425 0.382149 -2.867440 -0.938845
13.30236 5.79679 10.18377 -0.192377 1.160676 1.556456
11.13662 11.36084 2.59632 0.414481 2.869325 0.680040
5.12243 1.84690 3.49478 -1.954141 0.226843 1.015890
5.23885 6.78293 10.83170 -2.875338 -0.056548 1.012428
1.44469 9.75221 5.21742 -1.260961 0.882547 0.862186
8.65857 2.27694 7.54048 -1.594071 -0.631878 -1.218506
5.68859 7.32775 3.90928 1.098206 0.884823 -0.753477
8.79879 13.44938 5.19119 -0.004714 0.457988 -0.442305
6.30717 9.87174 5.08314 -1.411465 0.755370 1.039676
9.20380 2.98656 14.21106 2.293203 -0.190849 1.193349
13.49456 2.27873 7.51585 -1.269875 -0.765869 -0.979824
12.87183 9.43291 1.48722 1.115732 -0.796710 0.834719
0.36638 6.65911 10.69297 -2.600126 0.082763 1.194470
10.36864 12.28540 3.85542 1.282251 0.890246 -0.910901
-----------------------------------------------------------------------------------
total drift: -0.093610 -0.056736 0.077062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1735.1390453991 eV
energy without entropy= -1735.1506412099 energy(sigma->0) = -1735.14291067
d Force = 0.1405235E+03[ 0.682E+02, 0.213E+03] d Energy = 0.1425786E+03-0.206E+01
d Force =-0.2559290E+04[-0.339E+04,-0.173E+04] d Ewald =-0.2643347E+04 0.841E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -142.578611 1 .order -140.523493 -212.835893 -68.211093
(g-gl).g = 0.213E+03 g.g = 0.213E+03 gl.gl = 0.000E+00
g(Force) = 0.213E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.42069 (harmonic = 1.47164) maximal distance =0.42316865
next E = -1749.639749 (d E =-157.07931)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.8799756E+01 (-0.9806720E+03)
number of electron 1151.9999987 magnetization
augmentation part 75.4254123 magnetization
free energy = -0.172633928978E+04 energy without entropy= -0.172635088559E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2701915E+02 (-0.2889142E+02)
number of electron 1151.9999987 magnetization
augmentation part 76.6202422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8400
0.8400
free energy = -0.175335844441E+04 energy without entropy= -0.175337004022E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2628867E+01 (-0.6772673E+00)
number of electron 1151.9999987 magnetization
augmentation part 75.5154921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
0.9457 1.5535
free energy = -0.175072957699E+04 energy without entropy= -0.175074117280E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.9677358E+00 (-0.2521184E+00)
number of electron 1151.9999987 magnetization
augmentation part 75.1112415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
1.6521 0.9091 1.3680
free energy = -0.174976184118E+04 energy without entropy= -0.174977343699E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5166866E-02 (-0.6748980E-01)
number of electron 1151.9999987 magnetization
augmentation part 75.1983693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
2.0379 1.0421 1.0421 0.7629
free energy = -0.174976700804E+04 energy without entropy= -0.174977860385E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1009066E-02 (-0.5772285E-02)
number of electron 1151.9999987 magnetization
augmentation part 75.1544124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
2.1464 1.0682 1.0682 1.0235 1.0235
free energy = -0.174976599898E+04 energy without entropy= -0.174977759479E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3319024E-02 (-0.8060290E-03)
number of electron 1151.9999987 magnetization
augmentation part 75.1679269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
2.5909 1.5053 1.5053 0.8679 0.9172 0.9172
free energy = -0.174976267995E+04 energy without entropy= -0.174977427576E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1787347E-02 (-0.4797707E-03)
number of electron 1151.9999987 magnetization
augmentation part 75.1590957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.6662 1.7205 1.3961 0.9324 0.9324 1.0260 1.0260
free energy = -0.174976089260E+04 energy without entropy= -0.174977248841E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.4773220E-03 (-0.4345763E-03)
number of electron 1151.9999987 magnetization
augmentation part 75.1615111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
2.6712 1.7709 1.3283 1.0236 1.0236 0.9368 0.9368 0.4220
free energy = -0.174976041528E+04 energy without entropy= -0.174977201109E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.6891754E-04 (-0.1226375E-03)
number of electron 1151.9999987 magnetization
augmentation part 75.1668814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
2.5875 2.1889 1.1402 1.1402 0.9283 1.0149 1.0149 1.0025 1.0025
free energy = -0.174976048420E+04 energy without entropy= -0.174977208001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.8076656E-04 (-0.1388875E-04)
number of electron 1151.9999987 magnetization
augmentation part 75.1662830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
3.4774 2.5043 1.7358 1.3491 1.0106 1.0106 0.9477 0.9477 0.8936 0.8936
free energy = -0.174976040343E+04 energy without entropy= -0.174977199924E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3199850E-04 (-0.1668089E-04)
number of electron 1151.9999987 magnetization
augmentation part 75.1670796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
3.7415 2.5797 1.9746 0.9837 0.9837 1.2236 1.0219 1.0219 0.9969 0.9969
0.8258
free energy = -0.174976037143E+04 energy without entropy= -0.174977196725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.4582398E-06 (-0.1208612E-04)
number of electron 1151.9999987 magnetization
augmentation part 75.1667350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
3.7874 2.5337 1.8262 0.9600 0.9600 1.2569 1.0620 1.0620 0.9574 0.9574
0.7835 0.7835
free energy = -0.174976037189E+04 energy without entropy= -0.174977196770E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3591413E-06 (-0.1285496E-05)
number of electron 1151.9999987 magnetization
augmentation part 75.1667350 magnetization
free energy = -0.174976037225E+04 energy without entropy= -0.174977196806E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 3.3284 XC(G=0): -9.0174 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
18.855 26.310 0.006 0.000 0.003 0.011 0.001 0.005
26.310 36.717 0.008 0.000 0.004 0.015 0.001 0.007
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0.000 0.000 -0.000 4.220 0.001 -0.000 7.869 0.002
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0.011 0.015 7.868 -0.000 0.001 14.681 -0.000 0.001
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0.005 0.007 0.001 0.002 7.869 0.001 0.003 14.683
total augmentation occupancy for first ion, spin component: 1
10.521 -5.390 -0.212 -0.012 0.158 0.091 0.006 -0.060
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14143.68562-14149.80243-14594.25040 180.24615 82.07468 -109.26040
Hartree 7993.60284 8866.51230 8059.52242 57.17556 8.46014 -43.25630
E(xc) -5231.43949 -5224.39549 -5226.41405 0.71095 -0.01276 -0.38920
Local -10529.48572-11514.87334-10204.00908 -217.91835 -80.48075 144.92825
n-local -951.84836 -1097.80608 -1068.79539 -2.12540 4.17005 0.23711
augment 536.19871 549.67470 544.89959 -1.03871 -0.61991 0.71644
Kinetic 20657.70548 20799.80296 20724.50149 -13.33021 -11.57262 15.56309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -131.7526009 -233.6878155 -227.3458643 3.7199884 2.0188239 8.5389884
in kB -70.9893372 -125.9128323 -122.4957391 2.0043590 1.0877582 4.6008741
external PRESSURE = -106.4659695 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.311E+02 0.930E+01 -.191E+02 -.163E-11 0.103E-12 0.458E-12 0.310E+02 -.935E+01 0.191E+02 -.150E-02 -.777E-03 -.664E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.65861 1.50038 0.07635 -1.078340 -0.553494 -0.172821
3.99094 0.74038 5.51584 -2.248669 1.849511 -2.611321
0.73464 3.93716 1.81105 1.208372 0.022765 -0.908310
3.01770 3.31402 3.65897 4.244838 1.317530 0.549804
1.67346 1.45263 7.21268 -6.194172 0.960846 3.180580
4.04619 0.85682 12.62010 -0.916856 0.988340 -0.018813
0.74986 3.86781 9.06984 1.424433 0.697489 0.135988
3.12016 3.23666 10.94224 1.031760 0.514343 -2.883659
1.67160 6.31852 0.02692 -2.252739 -1.680351 0.998034
3.99275 5.56480 5.44516 0.681030 4.672780 1.341087
0.87999 8.68193 1.72649 0.570067 0.717022 0.756000
3.06503 8.03708 3.61758 6.355522 -0.343780 3.131239
1.63613 6.26334 7.27573 -1.639961 -0.782922 1.477675
4.01413 5.62122 12.71107 -0.333987 -0.103915 -2.106158
0.67641 8.81101 9.11478 3.393396 -3.830485 -1.801125
3.12039 8.19026 10.89885 1.664724 -0.611697 -2.308875
1.73039 11.08027 0.03801 -2.298880 0.582852 -0.486459
3.89534 10.49048 5.41716 -0.768126 -2.504294 -1.098597
0.69674 13.49173 1.81598 4.570619 -0.899424 -1.415725
3.04049 12.74368 3.73367 1.759731 2.654563 -2.049588
1.65399 11.20348 7.33492 -3.824046 -3.456813 -0.010209
4.07779 10.48237 12.58456 -0.889791 1.354485 0.230156
0.70269 13.49335 9.01560 1.775836 1.101929 1.869876
3.13428 12.87068 10.83845 1.955619 0.687160 0.656076
6.38506 1.45108 0.10879 -2.338163 0.086486 0.636264
9.02457 1.10158 5.39685 -8.655350 1.167253 -2.289845
5.45764 3.87764 1.80105 4.713103 -0.702028 -0.154892
8.05440 3.39156 3.57037 -2.414132 2.425741 1.385994
6.30120 1.44443 7.25361 -0.570997 1.965288 0.606575
8.87570 0.83557 12.62536 -4.944723 2.286364 -0.934052
5.50854 3.83228 8.98866 1.640241 2.774562 2.947506
7.89151 3.29042 10.90168 1.677746 1.441575 0.049506
6.39055 6.32435 -0.01345 0.435697 -1.085825 2.071889
8.88363 5.81359 5.40178 -2.619105 -1.294604 2.314241
5.47115 8.75637 1.75864 2.555677 -2.779294 1.489259
8.09484 8.14100 3.64623 0.520294 -0.472935 0.520665
6.45503 6.27563 7.25738 -2.769462 -0.252241 0.833771
8.80844 5.75177 12.59794 -1.815323 0.063249 -0.053618
5.48233 8.82091 9.04376 3.753346 -3.904470 -1.176351
7.96893 8.15419 10.89034 1.171476 -0.601430 -0.655510
6.46766 11.08541 0.07636 -1.536502 0.297289 -1.228231
8.82499 10.51052 5.45160 -3.167027 0.433490 -1.157203
5.48084 13.38169 1.81634 0.976856 1.340520 -0.253098
7.86227 12.76918 3.36991 2.566383 0.184145 3.676168
6.42658 11.20724 7.28746 -0.322400 -3.617649 -1.623496
8.87565 10.53325 12.61126 -1.695163 -0.543750 0.034797
5.51746 13.50701 8.98124 0.890096 -0.723106 2.030748
7.89903 12.90085 10.86052 2.183526 0.525418 0.819188
11.28935 1.46485 0.09444 -2.035130 0.988752 -2.574826
13.58845 0.89500 5.31639 -0.183362 4.426231 2.826035
10.35631 4.06897 1.82988 -0.243279 -0.334204 -1.423484
12.68481 3.35428 3.52638 5.116241 2.462233 3.482621
11.13707 1.46334 7.31507 -0.562924 3.067771 2.366289
13.65185 0.80778 12.69294 -1.055032 0.439940 -2.311078
10.29141 3.92388 9.11639 2.122807 1.084080 1.333026
12.68171 3.16931 10.98075 1.376771 1.875181 -2.268074
11.31452 6.41939 0.06973 -5.568862 -0.368914 -0.450247
13.59880 5.81222 5.40102 -1.009697 -1.669718 3.504208
10.29995 8.70056 1.78561 4.418082 0.673773 -2.734875
12.65967 8.13637 3.70696 2.335011 0.752961 -2.168070
11.19392 6.34205 7.32942 -1.233585 -1.633688 0.301520
13.65826 5.59230 12.71522 -2.878093 0.347314 -2.333622
10.30512 8.74080 9.08617 0.497683 -0.775571 -1.203406
12.64053 8.12934 10.88626 2.031709 -0.068537 -0.773488
11.30990 11.21789 14.27675 -1.643820 -4.359280 1.401721
13.44646 10.60598 5.42039 -0.720747 -1.245017 -0.413956
10.24770 13.59704 1.63808 1.635229 -4.715682 1.159839
12.75235 13.04169 3.67263 1.019592 -2.285921 -1.972034
11.19901 11.15663 7.29092 -4.424194 -1.700489 1.298442
13.71579 10.40139 12.57447 -2.027292 2.148242 0.215144
10.30923 13.53568 9.06954 1.138118 -1.280178 0.438927
12.71260 12.82107 10.87685 2.020783 0.791853 0.404543
1.61082 0.52676 1.43972 -1.235516 -0.824418 -0.390133
0.80977 2.92250 0.43954 0.771991 -0.344686 1.018902
3.19898 4.25855 5.11028 -1.167163 -2.852673 -2.272262
4.07499 4.16399 2.47362 -2.402854 -0.609589 1.312475
1.58789 3.11372 3.00100 -1.111527 1.087332 -0.500357
3.05154 1.71554 6.61176 3.736378 -1.190597 -1.649520
0.69572 0.67037 6.09237 -0.615776 0.359671 -1.146624
1.55737 0.55546 8.64809 -1.052384 -1.195281 -0.889832
3.99928 1.86216 11.24713 -0.696833 -0.449381 1.274827
0.84699 3.00990 7.69789 1.628262 -3.095161 -1.443150
3.18642 4.19534 12.23790 0.716662 1.088808 1.296949
4.01647 4.06067 9.64743 -0.035454 -1.192796 1.004799
1.62209 3.02224 10.21226 1.707749 0.670828 1.417259
3.16197 1.72261 13.80304 -0.852164 -1.041335 0.076001
0.78653 0.61387 13.27042 -0.368462 1.134802 0.253041
1.61739 5.32555 1.41290 -1.024483 -0.404209 -0.761385
3.92725 6.56445 4.07034 -1.333218 0.977204 0.285132
0.83470 7.70472 0.39517 1.286672 -0.678882 0.079458
3.13830 8.90265 5.03853 0.370872 2.160736 -0.545862
4.04184 8.89049 2.54124 -0.386317 -0.184958 -0.964040
1.69814 7.81088 2.99103 -3.684534 0.538670 -2.799188
3.11359 6.50381 6.64587 0.088306 -1.545858 -0.622194
0.69426 5.44144 6.13979 -1.398600 1.113219 -1.039951
1.55059 5.32838 8.70551 -0.799795 -0.789687 -0.659372
0.77686 7.60609 7.74007 0.331930 1.720681 1.211493
3.25792 9.08487 12.23722 0.612099 1.374886 0.583410
4.04844 8.99960 9.64030 -1.522796 -0.188099 1.268673
1.67652 7.93770 10.19611 -0.689376 1.552194 0.146127
3.13450 6.52886 13.79307 0.097177 -0.709669 0.522069
0.78099 5.43141 13.25961 0.405786 0.772654 1.084685
1.72488 10.13048 1.35787 -0.212335 -1.440521 -0.145182
3.86667 11.39534 4.00665 -0.719915 -0.673309 1.143973
0.83286 12.50200 0.43727 0.867344 -0.647757 0.853083
3.13075 13.74426 5.06000 0.560006 -0.067286 0.189918
3.99336 13.55231 2.42255 -0.684270 -1.081931 1.165637
1.60614 12.61351 3.00316 -0.813730 1.173917 -0.276941
3.06849 11.29357 6.60714 1.019992 0.352874 0.323741
1.53722 10.09916 8.72580 0.369097 2.505312 -1.701130
4.00732 11.45948 11.21282 -1.000387 0.606967 0.573612
0.75041 12.55509 7.69365 0.949709 -0.735592 -0.088032
3.21934 13.84561 12.23012 0.563314 -0.041368 -1.008078
4.02985 13.75738 9.68424 0.877931 -1.280126 -0.395207
1.64644 12.63736 10.21299 0.000421 1.148627 -0.581898
3.18447 11.35172 13.74713 -0.062533 -0.945449 -0.241504
0.81758 10.23298 13.19597 0.257447 1.024984 0.561999
6.29083 0.50746 1.48836 -1.186744 -1.419057 -0.197050
8.86532 2.11042 4.02615 1.529373 -1.829860 0.906879
5.57874 2.90417 0.47532 0.446796 -1.410820 0.033578
7.94831 4.46893 4.91877 1.387325 -0.037366 -0.602615
8.79879 4.25656 2.44592 3.149805 0.252633 -1.522451
6.55089 3.06981 2.96556 -0.309187 1.002580 -0.422243
5.49626 0.62268 6.05874 -0.665726 0.198324 1.062487
6.36039 0.49846 8.61991 -1.144468 -0.451743 -0.377434
8.73322 1.91082 11.29172 -0.439141 -0.620869 1.244057
5.44677 2.96116 7.71292 0.839082 -4.056449 -2.647446
7.97895 4.28562 12.27544 0.929465 0.744935 -0.597341
8.81447 4.18311 9.75528 -0.028200 -1.180860 0.446300
6.41975 3.05859 10.23147 0.343445 0.843993 -0.292961
7.82346 1.68739 13.84975 2.055875 -1.231643 -1.197958
5.54121 0.62673 13.29236 -1.417892 0.693895 -0.500096
6.37981 5.21258 1.36424 -0.823083 1.046161 -1.078989
8.93002 6.72655 4.12183 0.115523 2.461772 -1.638895
5.57267 7.68860 0.41972 0.118962 0.604989 0.388463
8.07756 9.08578 5.00035 1.234828 0.686146 0.202341
8.91393 9.00917 2.41748 -2.066095 -0.842174 1.389349
7.89141 6.61068 6.61416 0.823248 -1.110521 -0.982923
5.52615 5.44606 6.09287 -1.063642 0.650951 -0.422876
6.38255 5.33238 8.63273 -1.154980 -1.955740 -0.166856
8.73070 6.69316 11.24495 -0.890971 0.971299 0.096257
5.53699 7.63364 7.70286 0.822180 0.978964 1.231712
8.00357 9.07949 12.23071 1.446824 2.048013 0.757850
8.80164 8.98876 9.70890 1.618719 -0.470418 -0.518747
6.54671 7.94211 10.16120 -1.531926 0.965823 -0.285503
7.92662 6.57854 13.79599 -1.076171 -0.987663 0.098810
5.56364 5.42777 13.30348 -2.063201 0.079075 -1.023479
6.39571 10.10678 1.40153 -0.928915 -0.174945 -0.567305
8.70258 11.37330 4.02469 -0.728819 1.241278 -0.846266
5.57859 12.49999 0.45748 1.373086 -1.772413 -0.851871
8.72129 13.60197 2.18895 -0.483795 -0.608362 -0.805305
6.34451 12.54732 2.95695 -0.393190 0.010384 -0.790769
7.91640 11.41393 6.52434 -0.900496 -0.613784 1.487854
6.38181 10.09509 8.64540 -0.012670 2.143107 -1.379818
8.76601 11.48638 11.24820 -0.938327 0.910163 0.393385
5.53065 12.51576 7.66206 0.333440 0.507204 0.785820
7.96619 13.87000 12.26265 0.713773 -0.276866 -1.208534
8.82529 13.79214 9.73639 0.589935 -1.117878 -0.121336
6.44351 12.64031 10.20150 -0.352172 1.253579 -0.835713
7.97535 11.36670 13.81108 -0.828355 -1.220008 0.166003
5.57432 10.24721 13.23981 -0.467292 1.178727 0.220193
11.04834 0.58300 1.43938 0.330223 0.642881 -0.552409
13.53122 2.00087 4.00509 -0.571135 -0.390504 0.007574
12.68883 4.46609 4.95162 0.908234 -1.015358 -1.640257
13.61157 4.26461 2.43029 0.888237 -1.396004 -0.381224
11.28533 3.18510 2.93125 -3.034621 0.253851 -1.063026
10.27444 0.72192 6.15217 3.914663 -1.056063 1.373727
11.15821 0.54181 8.68823 -1.308896 -1.087870 -0.293601
13.54990 1.81801 11.24868 -0.320938 -1.478627 2.200756
10.34601 3.04306 7.80033 0.549643 -3.448714 -1.668958
12.77413 4.15980 12.30060 1.007390 0.748276 0.553030
13.60485 3.97510 9.64507 -0.381203 -1.014896 1.172562
11.19338 3.04138 10.28375 0.577133 0.917935 0.431405
12.79339 1.64945 13.82198 -1.003774 -1.094986 0.898121
10.29801 0.64581 13.22381 2.383918 0.285235 1.464674
11.16151 5.46362 1.39692 -0.364852 -0.252356 0.406605
13.59793 6.74657 4.13820 -1.238175 2.843161 -1.795506
10.40771 7.82616 0.35628 1.006118 -1.154765 0.817887
12.62597 9.15608 4.96872 0.033927 1.396895 0.789888
11.24859 7.90917 2.87730 0.164157 -0.135789 1.178799
12.67503 6.60693 6.65546 -0.296432 -1.114232 -0.546371
10.27661 5.44653 6.16467 0.148394 1.315037 0.294984
11.16900 5.33370 8.70997 -0.871131 -0.008212 -0.813353
10.33726 7.71388 7.71075 0.711630 0.463721 1.150925
12.84771 9.04177 12.28171 0.311167 0.080957 -0.933740
13.60630 8.94333 9.66239 -2.288989 -0.159573 1.213192
11.14766 7.89572 10.25014 0.631274 1.420717 0.307359
12.72022 6.53579 13.80268 2.423413 -0.981960 -0.621258
10.31796 5.62926 13.15810 1.050119 0.906216 1.234844
11.15704 10.13712 1.30852 -1.047114 0.065279 -0.578027
13.56577 11.60376 4.11851 -0.865856 1.648612 0.066384
10.52204 12.51912 0.26133 -0.902434 3.284776 1.567408
12.70098 13.98183 4.95612 0.778355 0.549798 0.661526
13.63937 13.80533 2.39655 -1.076081 -0.660897 1.302979
12.59715 11.43941 6.62706 0.932600 -0.434330 -0.789030
10.23595 10.26593 6.10650 2.329521 1.415024 1.496067
11.14804 10.13119 8.66222 -0.594030 0.225749 -1.221400
13.56960 11.39773 11.19630 -0.859264 0.433224 0.873621
10.29780 12.53572 7.70441 1.176437 -0.314715 0.663568
12.81213 13.77252 12.29178 0.810316 0.451410 -0.866655
13.61137 13.71808 9.72245 0.494033 -1.189171 -0.133942
11.21282 12.63857 10.24815 0.188825 1.209952 -0.408950
12.81457 11.27812 13.77587 1.093885 -0.807266 -0.959003
10.39462 10.26943 13.21951 -1.178662 1.170304 -1.048698
3.95785 1.76078 3.88107 1.807561 -2.552898 -1.792336
3.95755 6.60467 11.14538 4.004303 -1.547542 -2.610177
0.66878 10.16926 6.02735 2.283542 -3.375096 0.943462
7.87768 2.00432 6.63796 3.275071 2.884433 0.777305
6.44889 7.73003 3.09614 -1.784179 -3.296962 -1.049872
7.80502 13.90550 4.95644 1.175978 0.335505 -1.287121
5.52850 10.09705 5.96673 3.035892 -2.220785 0.189279
10.39491 3.06571 0.24700 -2.237306 1.672971 -2.430117
12.68244 1.98621 6.68699 3.286692 2.242381 -0.918436
13.63335 9.13867 2.34107 -1.554965 2.785801 0.644998
13.52911 6.54781 11.10733 3.039435 -1.729272 -2.440214
11.16742 12.61691 3.02223 -2.870193 -3.260319 -0.355807
3.66527 1.00064 2.97273 0.048082 1.676120 2.158609
3.87840 5.88521 10.16839 -0.591463 1.484273 2.271232
0.61074 8.95575 6.53350 -0.235467 3.160637 -0.898021
7.88567 3.16348 6.24935 -0.692253 -2.508671 0.667622
6.49062 6.49746 2.57509 0.338891 3.352609 1.051654
7.49476 0.29989 4.16556 0.818168 -0.502013 0.844563
5.65196 8.90960 6.38999 -0.931234 2.971751 -0.612757
10.67525 3.78427 13.69711 0.103597 -1.423102 2.143991
12.69461 3.16323 6.22667 -0.670365 -3.011677 0.834530
13.62795 10.35702 2.80386 0.587579 -3.517615 -1.080465
13.29345 5.81017 10.18512 -0.214286 1.399314 2.101145
11.13431 11.36358 2.60589 0.662048 3.307773 0.544391
5.12187 1.84145 3.50149 -2.496711 0.478927 1.284440
5.24396 6.77622 10.84211 -3.351370 0.124004 1.193096
1.43723 9.75594 5.21466 -1.656361 1.261410 1.155228
8.64575 2.26949 7.54393 -1.962891 -0.839113 -1.486851
5.69521 7.33202 3.91135 1.501117 1.262124 -1.041464
8.82311 13.44766 5.18851 -0.449536 0.629977 -0.541308
6.29191 9.88198 5.08008 -1.766116 0.977736 1.365546
9.20446 2.99621 14.21671 2.816207 -0.461124 1.493497
13.48102 2.27065 7.51799 -1.595483 -1.016451 -1.259461
12.89027 9.42143 1.48684 1.295217 -1.002487 1.093291
0.36874 6.65175 10.69964 -3.134995 0.298394 1.443212
10.38388 12.29581 3.85882 1.598339 1.198340 -1.213421
-----------------------------------------------------------------------------------
total drift: -0.131480 -0.048791 0.039803
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1749.7603722518 eV
energy without entropy= -1749.7719680625 energy(sigma->0) = -1749.76423752
d Force = 0.1454982E+02[ 0.404E+00, 0.287E+02] d Energy = 0.1462133E+02-0.715E-01
d Force =-0.1503481E+04[-0.158E+04,-0.143E+04] d Ewald =-0.1511220E+04 0.774E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1132949E+03 (-0.2689914E+04)
number of electron 1151.9999853 magnetization
augmentation part 79.3786213 magnetization
free energy = -0.163646546868E+04 energy without entropy= -0.163647706449E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1233020E+03 (-0.1360501E+03)
number of electron 1151.9999861 magnetization
augmentation part 81.8824541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8098
0.8098
free energy = -0.175976750361E+04 energy without entropy= -0.175977909942E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1615180E+02 (-0.4073744E+01)
number of electron 1151.9999865 magnetization
augmentation part 79.2384001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
1.1080 1.2316
free energy = -0.174361570093E+04 energy without entropy= -0.174362729715E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6407256E+01 (-0.1814929E+01)
number of electron 1151.9999867 magnetization
augmentation part 77.8539462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
1.3500 1.3500 0.8238
free energy = -0.173720844449E+04 energy without entropy= -0.173722004126E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.3897873E+00 (-0.4920576E+00)
number of electron 1151.9999865 magnetization
augmentation part 77.9984137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
1.4457 1.4457 0.7646 0.7029
free energy = -0.173681865718E+04 energy without entropy= -0.173683046628E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2648203E+00 (-0.7119402E-01)
number of electron 1151.9999865 magnetization
augmentation part 77.9409676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.1760 1.3036 0.9672 0.8977 0.8977
free energy = -0.173655383691E+04 energy without entropy= -0.173656576635E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2079703E+00 (-0.1518777E-01)
number of electron 1151.9999866 magnetization
augmentation part 77.9450953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
2.6388 1.4050 1.4050 0.9322 0.8465 0.8465
free energy = -0.173634586665E+04 energy without entropy= -0.173635790398E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.6881756E-01 (-0.1999263E-01)
number of electron 1151.9999866 magnetization
augmentation part 77.8840483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
2.8384 1.9488 1.3883 0.8955 0.8955 0.9065 0.9065
free energy = -0.173627704909E+04 energy without entropy= -0.173628915809E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6649003E-02 (-0.1364357E-01)
number of electron 1151.9999866 magnetization
augmentation part 77.8958589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
2.8268 1.6719 1.6719 0.8445 0.8776 0.8776 0.9188 0.9188
free energy = -0.173627040009E+04 energy without entropy= -0.173628249305E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1401347E-03 (-0.2169927E-02)
number of electron 1151.9999866 magnetization
augmentation part 77.9056062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
2.7968 1.8487 1.5486 0.8636 0.8636 0.8646 0.8646 0.7937 0.3764
free energy = -0.173627054022E+04 energy without entropy= -0.173628262957E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6619177E-03 (-0.6928525E-04)
number of electron 1151.9999866 magnetization
augmentation part 77.9055589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
3.4480 1.9988 1.9988 1.2395 1.2395 0.8713 0.9068 0.9068 0.9624 0.9624
free energy = -0.173626987830E+04 energy without entropy= -0.173628196652E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1649103E-02 (-0.8293597E-03)
number of electron 1151.9999866 magnetization
augmentation part 77.9072574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
4.0589 2.5539 1.5309 1.2864 1.0058 1.0058 0.8827 0.8844 0.8844 0.9989
0.9989
free energy = -0.173626822920E+04 energy without entropy= -0.173628029893E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.5596390E-04 (-0.1267675E-03)
number of electron 1151.9999866 magnetization
augmentation part 77.9149346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
4.1379 2.6342 1.0788 1.0788 1.4561 1.4561 0.9990 0.9990 0.9215 0.9215
0.8823 0.6601
free energy = -0.173626817324E+04 energy without entropy= -0.173628023801E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.7762136E-04 (-0.1145428E-03)
number of electron 1151.9999866 magnetization
augmentation part 77.9143064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
4.2082 2.5765 1.0617 1.0617 1.5023 1.5023 1.0043 1.0043 0.9108 0.9276
0.9276 0.8344 0.8344
free energy = -0.173626809562E+04 energy without entropy= -0.173628015621E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2339773E-05 (-0.8528907E-05)
number of electron 1151.9999866 magnetization
augmentation part 77.9143064 magnetization
free energy = -0.173626809328E+04 energy without entropy= -0.173628015576E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -86.6941 2 -84.9908 3 -85.8181 4 -85.7515 5 -87.3888
6 -87.0655 7 -89.4694 8 -87.8395 9 -85.2700 10 -88.9786
11 -84.9421 12 -87.8011 13 -89.6156 14 -85.9682 15 -87.7537
16 -86.8306 17 -86.5444 18 -86.1455 19 -86.4566 20 -86.4029
21 -85.4379 22 -86.2000 23 -86.8005 24 -86.7127 25 -88.0764
26 -86.2952 27 -88.6073 28 -88.5594 29 -85.3561 30 -86.9175
31 -88.7422 32 -88.5505 33 -87.8056 34 -88.4139 35 -86.7220
36 -86.2670 37 -89.9106 38 -88.6421 39 -88.2218 40 -88.5436
41 -86.2553 42 -87.4421 43 -86.9043 44 -86.5527 45 -86.1903
46 -87.1180 47 -85.5486 48 -86.6696 49 -84.6312 50 -85.4690
51 -84.9184 52 -86.4594 53 -85.3007 54 -86.5310 55 -88.8208
56 -88.2535 57 -87.2203 58 -88.2236 59 -87.7813 60 -85.7216
61 -88.4596 62 -86.0672 63 -87.3010 64 -86.3219 65 -87.9296
66 -85.2359 67 -85.0804 68 -84.7579 69 -85.9042 70 -86.7748
71 -86.1394 72 -86.9436 73 -72.7857 74 -72.2505 75 -73.0228
76 -72.7633 77 -71.4084 78 -71.2898 79 -72.5422 80 -73.9173
81 -73.3189 82 -74.5827 83 -72.7512 84 -74.4044 85 -74.5864
86 -72.8352 87 -72.4305 88 -72.1920 89 -75.0857 90 -71.4378
91 -74.0205 92 -73.0005 93 -71.3469 94 -75.1391 95 -74.8382
96 -75.7648 97 -74.7058 98 -72.3433 99 -72.9614 100 -73.8679
101 -71.5461 102 -71.6100 103 -71.9074 104 -72.1176 105 -73.1708
106 -71.9666 107 -72.7653 108 -72.4570 109 -71.2118 110 -72.7176
111 -72.6477 112 -71.7258 113 -72.9021 114 -72.3645 115 -72.5579
116 -72.1656 117 -72.4577 118 -73.9334 119 -73.5462 120 -74.6032
121 -74.8928 122 -72.7126 123 -75.0668 124 -71.0481 125 -71.7313
126 -73.9518 127 -72.4579 128 -74.5819 129 -74.6352 130 -74.4368
131 -73.0363 132 -73.4691 133 -74.3566 134 -72.9006 135 -73.0766
136 -73.4615 137 -72.3939 138 -74.9481 139 -75.5687 140 -75.6752
141 -74.9067 142 -75.4050 143 -73.7692 144 -73.8685 145 -74.3562
146 -74.2648 147 -72.7789 148 -72.2804 149 -73.4841 150 -72.5282
151 -71.8282 152 -71.8938 153 -73.1286 154 -72.9770 155 -72.8940
156 -71.2325 157 -73.1237 158 -72.3982 159 -72.1552 160 -72.6099
161 -72.4385 162 -70.5614 163 -72.1927 164 -73.8314 165 -72.1742
166 -70.6645 167 -70.2204 168 -72.1718 169 -73.3222 170 -73.2228
171 -73.3076 172 -74.5652 173 -74.5380 174 -71.6181 175 -71.1395
176 -72.4180 177 -72.3451 178 -74.6356 179 -71.8675 180 -72.5494
181 -74.2426 182 -74.1390 183 -74.9691 184 -73.8510 185 -72.7659
186 -72.3852 187 -72.9867 188 -72.0271 189 -73.7201 190 -74.3918
191 -71.7281 192 -72.3072 193 -70.3888 194 -71.2352 195 -70.9047
196 -72.4352 197 -73.0196 198 -73.0558 199 -72.2417 200 -72.8765
201 -72.8471 202 -72.3854 203 -73.2755 204 -73.6511 205 -49.1829
206 -50.2158 207 -49.0467 208 -49.5755 209 -50.3800 210 -49.9050
211 -49.8291 212 -48.6784 213 -49.3320 214 -48.9691 215 -49.9659
216 -48.8757 217 -34.5085 218 -35.7791 219 -34.1669 220 -35.1079
221 -35.1550 222 -36.6598 223 -35.0263 224 -34.1419 225 -34.5511
226 -33.9125 227 -35.3725 228 -33.9307 229 -34.4891 230 -35.4564
231 -34.2721 232 -35.3913 233 -35.5967 234 -35.8660 235 -35.2752
236 -34.0384 237 -34.9957 238 -34.1231 239 -35.3268 240 -34.5560
E-fermi : 3.1457 XC(G=0): -8.8415 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8143 2.00000
2 -20.6138 2.00000
3 -20.2787 2.00000
4 -20.1055 2.00000
5 -20.0173 2.00000
6 -19.9703 2.00000
7 -19.9126 2.00000
8 -19.8429 2.00000
9 -19.7288 2.00000
10 -19.6981 2.00000
11 -19.6559 2.00000
12 -19.5075 2.00000
13 -19.3984 2.00000
14 -19.3239 2.00000
15 -19.2911 2.00000
16 -19.2651 2.00000
17 -19.2239 2.00000
18 -19.1826 2.00000
19 -19.1056 2.00000
20 -19.0717 2.00000
21 -18.9321 2.00000
22 -18.8773 2.00000
23 -18.7768 2.00000
24 -18.7117 2.00000
25 -18.6937 2.00000
26 -18.6527 2.00000
27 -18.6320 2.00000
28 -18.5873 2.00000
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33 -18.4361 2.00000
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38 -18.2810 2.00000
39 -18.2185 2.00000
40 -18.1620 2.00000
41 -18.1243 2.00000
42 -18.0490 2.00000
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93 -16.4478 2.00000
94 -16.4138 2.00000
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98 -16.3257 2.00000
99 -16.2813 2.00000
100 -16.2045 2.00000
101 -16.1866 2.00000
102 -16.1782 2.00000
103 -16.1706 2.00000
104 -16.1366 2.00000
105 -16.1271 2.00000
106 -16.0954 2.00000
107 -16.0694 2.00000
108 -16.0473 2.00000
109 -16.0346 2.00000
110 -16.0215 2.00000
111 -16.0101 2.00000
112 -15.9551 2.00000
113 -15.9227 2.00000
114 -15.7735 2.00000
115 -15.7409 2.00000
116 -15.6501 2.00000
117 -15.5800 2.00000
118 -15.5367 2.00000
119 -15.4594 2.00000
120 -15.2386 2.00000
121 -15.1979 2.00000
122 -15.1489 2.00000
123 -15.0539 2.00000
124 -15.0474 2.00000
125 -15.0152 2.00000
126 -14.9216 2.00000
127 -14.6734 2.00000
128 -14.6447 2.00000
129 -14.4248 2.00000
130 -14.2506 2.00000
131 -14.0837 2.00000
132 -13.8692 2.00000
133 -10.8817 2.00000
134 -10.3227 2.00000
135 -10.2594 2.00000
136 -10.2222 2.00000
137 -10.0351 2.00000
138 -9.9384 2.00000
139 -9.8999 2.00000
140 -9.7076 2.00000
141 -9.5752 2.00000
142 -9.4888 2.00000
143 -9.3270 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -15446.17942-12458.80605-12383.42855 151.23543 -17.70477 -169.57001
Hartree 8275.75848 9525.51362 9280.21777 59.53696 44.93516 -90.61482
E(xc) -5301.52150 -5305.78039 -5304.92511 1.00463 0.47136 -0.24588
Local -9677.18229-13730.32219-13560.38367 -190.65762 -35.53889 257.04157
n-local -1097.72372 -975.25392 -972.11042 -10.19347 -6.67959 -1.73537
augment 558.07933 550.76504 548.70318 -0.75559 0.48917 0.93202
Kinetic 21165.03298 21070.35660 21034.90036 -15.64908 -0.65551 15.46169
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.4634188 213.6722772 180.1731189 -5.4787422 -14.6830813 11.2691981
in kB 7.2541959 115.1283029 97.0786930 -2.9519894 -7.9113596 6.0719326
external PRESSURE = 73.1537306 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.728E+01 -.151E+02 0.643E+02 -.494E-12 0.302E-12 -.782E-12 0.729E+01 0.150E+02 -.643E+02 0.590E-02 -.208E-02 0.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.59374 1.47719 0.07192 -1.440234 0.539131 0.341918
3.87174 0.81150 5.41070 3.676188 -1.832394 -1.453491
0.80177 3.93732 1.76215 -0.300188 -0.694688 0.730712
3.21789 3.40093 3.68788 -3.929777 -8.221206 -6.071001
1.37216 1.48339 7.36829 6.017866 -8.139896 -8.495929
3.99054 0.90334 12.61396 -2.723258 -1.280409 1.082485
0.83659 3.89940 9.07546 -1.140977 -5.191923 1.065069
3.17105 3.25271 10.81549 4.209398 -0.225663 6.666517
1.55230 6.23597 0.08090 2.800425 1.800118 -0.963908
4.01308 5.78833 5.51261 -4.806306 -4.970146 -4.338493
0.94089 8.70995 1.74618 -4.021431 1.111484 -3.749204
3.38464 8.02507 3.76630 -5.848774 4.247852 -7.290245
1.55511 6.21570 7.34581 -0.778321 1.866400 -3.164034
3.98522 5.60233 12.62799 -2.490354 3.552319 1.447060
0.84433 8.64221 9.03353 -4.416371 7.527988 1.645522
3.20518 8.18315 10.79380 0.457135 -0.343631 4.742205
1.60941 11.10847 0.02153 2.003041 -2.551698 -0.075076
3.83222 10.38802 5.35567 1.915659 5.052970 4.216315
0.92775 13.44943 1.73878 -5.194626 0.870484 3.441068
3.12765 12.86765 3.64816 -0.815013 -2.067649 2.320077
1.47582 11.05726 7.35212 2.399977 3.816128 -5.583904
4.02301 10.54895 12.59182 0.525758 0.751950 0.714250
0.79280 13.54826 9.10125 -0.562439 -5.038561 -1.549076
3.23534 12.90309 10.87418 -0.824266 -0.114708 -3.001142
6.25229 1.45149 0.14873 3.291461 -4.460989 -3.505622
8.62216 1.17401 5.27585 3.308423 -6.762856 10.174476
5.68082 3.84351 1.78238 -5.042148 1.027590 0.940036
7.95642 3.51040 3.63327 7.302964 -2.270249 -3.327946
6.24547 1.52495 7.29447 3.822399 -8.255067 -3.086863
8.63567 0.93376 12.56338 5.401186 -4.602150 5.081761
5.59946 3.95825 9.12244 -2.661644 -7.550752 -2.115816
7.97964 3.35699 10.90633 -0.410722 -2.605589 0.978141
6.40101 6.27804 0.07825 -4.519852 1.155306 -2.665372
8.75485 5.75765 5.51034 3.700516 2.277300 -4.936127
5.58597 8.64176 1.81231 0.117128 2.054863 -0.366310
8.15618 8.11997 3.67785 -3.225287 2.293264 -1.600128
6.31573 6.25323 7.30392 1.548990 0.165660 -1.511438
8.70936 5.76077 12.58447 2.120781 1.003287 2.431919
5.66707 8.64986 8.98549 -3.538666 7.896784 2.637125
8.05020 8.12786 10.86744 -1.090659 5.306606 -0.592437
6.38802 11.10052 0.02266 0.775114 -3.284786 -0.136078
8.66450 10.52860 5.40479 3.863564 3.047503 2.674168
5.53884 13.44009 1.79314 -1.611997 -5.515134 0.654290
7.99069 12.76072 3.52268 -3.562114 3.921880 -4.146979
6.41435 11.05300 7.22424 -3.987779 4.359412 0.370402
8.78886 10.50905 12.60874 -0.365625 5.760394 1.281004
5.56709 13.47466 9.07612 1.071703 -0.261542 -2.826645
8.01135 12.92524 10.90318 -2.048234 0.099082 -3.882709
11.20171 1.49270 -0.02350 -1.253405 0.707222 3.818179
13.58580 1.09118 5.43543 -3.419028 -3.870901 -3.664340
10.35635 4.06394 1.77831 5.920784 -2.766118 -3.543275
12.95163 3.46308 3.68841 -3.914685 -4.045733 -7.636194
11.09308 1.59088 7.44309 4.032124 -7.694116 -4.695932
13.59251 0.83083 12.58014 -0.061816 -1.267451 7.398775
10.40567 3.98321 9.18354 -0.816957 -4.014932 -2.363303
12.75019 3.24970 10.88438 2.294150 -1.852198 4.519446
11.04389 6.41012 0.06569 7.381173 -6.374491 -1.010463
13.54831 5.73624 5.56594 -4.869111 2.201111 -7.135374
10.51388 8.71145 1.65095 -3.449916 -0.724915 7.750912
12.76588 8.15710 3.62444 -0.512703 5.184475 -0.704598
11.12533 6.26811 7.34853 0.123460 3.035925 -1.678329
13.51172 5.59767 12.62154 4.383675 2.371637 1.306467
10.33885 8.70446 9.02415 3.528239 2.364629 1.619435
12.73262 8.14934 10.85276 0.486197 -1.727109 1.333567
11.21586 11.01762 14.32246 0.756598 5.727423 -1.567606
13.38093 10.55058 5.39165 2.168188 3.268709 1.675164
10.32342 13.38376 1.67711 0.132367 6.888794 4.070622
12.82680 12.94526 3.59006 -3.649984 5.198715 1.289116
10.97569 11.07696 7.36226 6.185706 5.216047 -1.869338
13.60988 10.50664 12.57956 3.115789 -2.515394 -0.980647
10.37393 13.47417 9.08793 -0.089340 -0.353034 -0.444961
12.81927 12.86040 10.89949 -1.657666 0.512334 -1.690934
1.46753 0.46261 1.33429 1.437257 2.001988 -0.246434
0.93026 2.87815 0.57438 0.168348 -1.207440 -2.001864
3.20455 4.17015 4.91474 1.791144 8.234486 9.350404
4.02388 4.04369 2.55370 6.861743 2.296483 -5.809895
1.60336 3.27023 2.93444 3.921167 -0.667120 3.796871
3.16939 1.55338 6.51286 -6.991474 2.604948 5.929595
0.61900 0.78899 6.05960 2.672431 0.218758 1.267503
1.42616 0.46297 8.52000 0.579186 1.148114 1.984714
3.88273 1.87118 11.39450 -0.485025 2.411081 -2.946582
1.02841 2.83300 7.71769 -2.522958 10.705816 4.434024
3.29872 4.27105 12.21633 -1.505873 -4.211429 -2.473375
4.07373 3.86865 9.70307 2.468874 1.782756 -2.901571
1.76713 3.16186 10.25849 -4.839641 0.531606 -2.231955
3.05100 1.56573 13.77703 0.243580 0.137109 0.873751
0.69817 0.77208 13.31469 -1.348041 -0.546549 -2.110457
1.48717 5.27292 1.29292 0.570285 -0.481564 2.440839
3.78044 6.64442 4.17717 1.948571 -4.432987 1.195754
0.98628 7.63202 0.47618 -1.089711 2.673505 0.262337
3.23119 9.02977 4.91772 -1.536604 -2.101939 1.551610
4.08055 8.77413 2.51714 1.055704 0.048670 -0.884028
1.59376 7.93353 2.82366 6.780101 -3.265587 7.971389
3.05086 6.32485 6.59176 -3.676029 1.188642 4.079337
0.56868 5.60211 6.11046 4.835666 -0.070088 2.634147
1.43331 5.25648 8.58986 0.600365 0.439817 0.907652
0.86735 7.62644 7.90293 0.911765 -4.323527 -4.415078
3.37122 9.19243 12.18273 -1.148329 -4.028163 -2.261180
4.03648 8.89710 9.72023 5.700522 1.476143 -5.378544
1.72060 8.13410 10.15865 1.983863 -1.817660 3.938267
3.06798 6.38880 13.79791 0.325717 -0.584988 -0.226971
0.73629 5.56720 13.35665 -4.773915 -2.336761 -5.137498
1.64227 10.04192 1.26209 1.305733 2.229466 -0.805856
3.75462 11.41114 4.14454 -0.559750 0.871943 -1.824967
0.95945 12.44271 0.56616 -0.428363 -0.565305 -2.546233
3.22022 13.77313 4.97927 -0.546468 -0.653810 0.044049
4.03057 13.36759 2.48899 2.703980 1.738550 -3.795462
1.64614 12.77335 2.94931 2.032028 -0.934857 2.731789
3.05576 11.21324 6.60204 -0.730855 -1.128395 0.722897
1.48159 10.17934 8.56898 -1.065512 -6.200405 6.145758
3.87849 11.52344 11.32883 0.463166 -0.134478 -1.156814
0.87320 12.48894 7.78145 -0.383211 1.270812 0.557803
3.32962 13.87872 12.09342 0.168851 1.659766 2.386136
4.13569 13.58950 9.69056 -2.128413 0.318960 0.617005
1.70979 12.79820 10.16058 2.541035 -0.153855 2.759531
3.11173 11.19759 13.70496 -2.226136 1.546802 2.722391
0.75392 10.38548 13.25684 -2.302686 -0.147318 -2.339424
6.14522 0.41131 1.39679 1.016705 3.751299 -0.892139
8.83645 2.03940 4.13126 -1.176348 7.776857 -8.358306
5.68713 2.80635 0.56332 -1.105721 2.702446 0.498221
8.10601 4.50550 4.80008 -1.025614 0.444243 2.207362
9.02576 4.17620 2.41767 -9.302196 0.127249 4.339400
6.60662 3.23645 2.91563 -0.680886 -0.718343 1.091510
5.39029 0.72300 6.15266 0.011649 -0.086562 -1.554339
6.21392 0.44082 8.53000 0.872735 1.880921 0.561064
8.62567 1.91161 11.44014 -0.831833 5.537468 -5.841385
5.55970 2.74359 7.66641 -4.553570 11.343505 5.719542
8.11036 4.35238 12.16312 -0.407130 -0.212631 0.588359
8.87838 4.02022 9.80491 2.664438 1.339089 -2.708651
6.50547 3.20537 10.18853 1.557757 -0.003199 2.007148
7.83941 1.51257 13.75502 -4.846601 1.284108 4.598419
5.40140 0.76488 13.29811 1.537946 0.067157 0.420958
6.25597 5.21054 1.21174 0.569134 -1.029614 2.403859
8.86009 6.86446 4.12472 2.447023 -6.449702 4.079223
5.66633 7.68741 0.51109 0.721249 -1.588710 -1.497134
8.25833 9.14097 4.93116 -1.283322 -2.582560 0.590131
8.88795 8.87135 2.51168 3.809844 0.783660 -4.367847
7.86177 6.45227 6.53654 -5.641120 1.230889 4.953573
5.39601 5.58056 6.10782 3.720329 0.149637 1.246470
6.24235 5.20941 8.54543 1.583635 3.692308 -1.274536
8.60217 6.77233 11.33628 0.654797 -2.337559 -0.119038
5.65617 7.63382 7.86065 0.174405 -3.978676 -4.295914
8.15750 9.21119 12.18280 -2.118351 -6.281524 -2.801970
8.94667 8.86097 9.71176 -2.203370 -0.113217 0.337747
6.56859 8.10657 10.10012 3.293368 -1.744031 4.086238
7.81380 6.42572 13.77689 1.295070 0.063683 -0.061233
5.39815 5.52860 13.29656 3.515142 0.339670 1.221418
6.26947 10.07303 1.28238 -0.468504 -1.911198 1.641019
8.55920 11.44258 4.06878 1.431978 -2.849924 0.758759
5.73224 12.38336 0.49922 -2.082016 5.035498 1.078419
8.76785 13.49224 2.18178 -1.388628 -0.781452 0.804913
6.37485 12.64555 2.87690 3.273858 -0.497943 2.423625
7.82047 11.28751 6.56896 2.444564 0.313893 -0.205109
6.29942 10.16521 8.50612 -0.716568 -4.410042 3.530233
8.63620 11.56071 11.35485 0.809200 -2.077991 0.319069
5.62948 12.51984 7.79160 1.159275 -3.356003 -2.487938
8.08237 13.89172 12.11892 -0.580002 0.929254 2.071540
8.91984 13.63204 9.75739 0.003469 0.143237 -0.681471
6.49524 12.80397 10.13339 3.801805 -1.134520 4.296568
7.87331 11.20357 13.79343 0.719073 -0.194521 0.238134
5.47932 10.40673 13.28270 -0.548654 -0.546968 -2.141966
11.00997 0.56666 1.31919 -0.875982 -1.650723 1.355247
13.41054 2.01022 4.07737 0.998548 -0.277227 0.023229
12.81839 4.45992 4.78186 0.497470 5.076105 6.374362
13.71849 4.09807 2.44342 0.285087 0.716876 -1.397419
11.21068 3.30910 2.85534 4.848612 -0.616172 3.718433
10.41507 0.76400 6.25478 -3.732830 0.343668 -3.167305
11.00128 0.45347 8.59989 0.975397 1.740875 1.370304
13.46469 1.78620 11.44220 -1.330677 5.934901 -6.362965
10.46827 2.86346 7.81102 -3.829319 9.607510 5.104129
12.88728 4.22285 12.24064 -1.545575 -3.825862 -1.790847
13.65339 3.78639 9.70585 3.488022 1.175458 -3.185149
11.29421 3.19066 10.27316 -0.853973 0.220621 0.538756
12.67931 1.49207 13.82589 2.564170 -0.094049 -0.953215
10.35384 0.75378 13.31026 -6.248657 -1.998565 -6.139151
11.07476 5.41742 1.32791 0.445308 2.435831 -0.195645
13.44485 6.90283 4.13442 2.054815 -5.676923 3.819814
10.52603 7.72675 0.48310 -2.401732 4.031625 -1.428084
12.70838 9.24035 4.93507 -2.060731 -3.540721 -1.669690
11.30811 8.01167 2.91282 -1.053531 0.019357 -0.480943
12.59465 6.45171 6.60023 -1.898400 0.088411 2.782478
10.21724 5.61715 6.20860 -1.360976 -0.803992 -1.373492
11.04501 5.30596 8.58629 0.396966 -0.487312 2.126116
10.45669 7.70888 7.84961 0.498800 -3.390327 -3.286969
12.92998 9.09717 12.15016 -0.199243 -0.345284 0.885617
13.55830 8.84189 9.74159 5.571943 1.533489 -5.115012
11.24369 8.06890 10.22384 -0.263258 -0.373761 1.098637
12.76788 6.38263 13.75430 -4.786907 1.409533 3.026629
10.30822 5.81394 13.21899 -4.525460 -1.245873 -4.266442
11.01442 10.08601 1.16679 0.609980 0.864823 1.299779
13.43316 11.72258 4.20891 2.763826 -5.879344 1.988120
10.53571 12.63055 0.42023 2.512347 -7.561245 -7.626366
12.83504 14.03119 4.91028 0.865783 1.310954 0.202417
13.65550 13.68046 2.48750 4.197266 0.241386 -4.208677
12.57138 11.32397 6.56146 -2.320144 -0.427468 2.508688
10.28117 10.43936 6.21240 -7.114881 -2.519121 -7.173697
11.03476 10.11147 8.51843 -0.487297 -4.018249 4.889272
13.45705 11.46020 11.32972 0.199667 0.402957 -1.621160
10.43715 12.49086 7.81936 -0.909221 0.387865 -0.281879
12.91991 13.83957 12.15988 -0.198058 -1.055670 0.577668
13.70267 13.55370 9.74052 0.390269 0.938438 -1.003990
11.29499 12.79918 10.19548 2.678530 -0.971747 2.830494
12.79516 11.13363 13.70406 -5.398583 1.713142 5.206270
10.27315 10.43023 13.19038 0.164417 -0.607312 -1.321063
4.00973 1.66442 3.84138 -1.240682 3.279368 2.068829
4.08701 6.54608 11.07085 -2.124499 2.439515 2.660569
0.74727 10.07981 6.06444 -4.120707 1.272828 -0.550730
7.99544 2.09408 6.66890 -5.287010 -3.277884 -2.166442
6.39527 7.64543 3.05656 3.317983 1.066352 0.872287
7.86780 13.90614 4.87782 -0.380499 0.064338 1.675938
5.63227 10.05049 5.97763 -4.687834 1.076991 0.240294
10.33045 3.11907 0.18099 1.644844 -1.040053 3.000466
12.80233 2.03537 6.64264 -3.962233 -0.577835 2.158076
13.60041 9.20993 2.37183 2.042627 -2.542479 -0.760331
13.62747 6.48836 11.04135 -2.873355 1.798234 2.640170
11.06789 12.53931 3.00964 4.596764 0.384107 -0.758842
3.65975 1.10005 3.08628 -1.588598 -1.946222 -2.744377
3.84002 5.97250 10.28638 -1.240528 -2.305511 -2.937574
0.59585 9.11941 6.47796 -0.651924 -1.160794 0.550879
7.84874 3.02914 6.29319 -0.803431 2.868666 -0.837299
6.51065 6.66825 2.63529 0.521799 -0.677888 -0.419302
7.54280 0.28369 4.19564 -0.184605 0.191325 -1.502810
5.60383 9.07003 6.35102 -0.201111 -1.449233 0.626678
10.69073 3.69410 13.81211 1.511136 2.115191 -2.457874
12.65862 3.00418 6.27584 -0.669580 1.560311 -0.620765
13.66157 10.17647 2.74691 0.523166 1.964562 0.968893
13.27247 5.89802 10.29649 -1.445064 -1.833699 -2.373633
11.16641 11.53959 2.64485 0.330893 -0.925559 -0.317556
4.99069 1.86053 3.57601 2.299140 0.373398 -0.243698
5.07428 6.77535 10.91591 2.643491 0.942669 -0.236890
1.34241 9.82600 5.27206 1.498302 -0.021883 -2.281933
8.52904 2.21745 7.46996 3.330313 0.154693 4.366138
5.78096 7.40270 3.85914 -1.026814 0.047049 1.809609
8.82624 13.47872 5.15725 1.179616 0.833704 0.167716
6.18281 9.94434 5.14816 2.081082 -0.006477 -3.422394
9.35247 2.98266 14.30101 -2.831557 -0.877789 -0.617887
13.38275 2.20864 7.45446 2.017268 0.353229 2.680301
12.97820 9.35641 1.54361 -0.828797 -0.130973 -1.542366
0.20737 6.65928 10.78242 3.415548 0.937039 -0.537716
10.48418 12.36988 3.79908 -2.113485 -0.102037 3.534035
-----------------------------------------------------------------------------------
total drift: 0.024249 -0.093060 0.086424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1736.2680932768 eV
energy without entropy= -1736.2801557608 energy(sigma->0) = -1736.27211410
d Force =-0.1975469E+02[-0.139E+03, 0.996E+02] d Energy =-0.1349228E+02-0.626E+01
d Force =-0.2566399E+04[-0.308E+04,-0.206E+04] d Ewald =-0.2599326E+04 0.329E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 13.492279 1 .order 19.754688 -99.583026 139.092402
(g-gl).g = 0.905E+02 g.g = 0.914E+02 gl.gl = 0.213E+03
g(Force) = 0.914E+02 g(Stress)= 0.000E+00 ortho = 0.961E+00
gamma = 0.42514
trial = 1.08414
opt step = 0.49468 (harmonic = 0.45234) maximal distance =0.14583550
next E = -1773.074587 (d E = -23.31422)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1634601E+02 (-0.8062582E+03)
number of electron 1151.9999867 magnetization
augmentation part 76.2513681 magnetization
free energy = -0.175261410160E+04 energy without entropy= -0.175262569741E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2584116E+02 (-0.3493757E+02)
number of electron 1151.9999868 magnetization
augmentation part 78.1741186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
0.7441
free energy = -0.177845526146E+04 energy without entropy= -0.177846685727E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3773484E+01 (-0.8858848E+00)
number of electron 1151.9999868 magnetization
augmentation part 77.1919463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
0.9544 1.8036
free energy = -0.177468177706E+04 energy without entropy= -0.177469337287E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2095603E+01 (-0.8791697E+00)
number of electron 1151.9999868 magnetization
augmentation part 76.1679589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.0161 0.9018 0.9018
free energy = -0.177258617421E+04 energy without entropy= -0.177259777002E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2994899E-01 (-0.2990531E+00)
number of electron 1151.9999867 magnetization
augmentation part 76.3885608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.2482 0.8603 0.8603 0.5515
free energy = -0.177261612320E+04 energy without entropy= -0.177262771901E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.5299195E-01 (-0.2942863E-01)
number of electron 1151.9999867 magnetization
augmentation part 76.4407459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
2.3619 1.2878 0.9234 0.8811 0.8811
free energy = -0.177256313124E+04 energy without entropy= -0.177257472706E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6308274E-01 (-0.8251872E-02)
number of electron 1151.9999867 magnetization
augmentation part 76.5489552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
2.5977 1.3188 1.3188 0.8744 0.8405 0.8405
free energy = -0.177250004850E+04 energy without entropy= -0.177251164431E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1764107E-01 (-0.2716240E-02)
number of electron 1151.9999867 magnetization
augmentation part 76.5478832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
2.7549 1.7218 1.7218 0.9141 0.9141 0.8294 0.8294
free energy = -0.177248240743E+04 energy without entropy= -0.177249400324E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5753707E-02 (-0.2076650E-02)
number of electron 1151.9999867 magnetization
augmentation part 76.5289076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
2.9236 1.7110 1.7110 1.0262 1.0262 0.8520 0.8520 0.8513
free energy = -0.177247665373E+04 energy without entropy= -0.177248824954E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.7984535E-04 (-0.1469347E-02)
number of electron 1151.9999867 magnetization
augmentation part 76.5564409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
2.7958 1.7434 1.7434 1.0461 1.0461 0.8734 0.8734 0.8697 0.5317
free energy = -0.177247673357E+04 energy without entropy= -0.177248832938E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1210455E-03 (-0.1413152E-03)
number of electron 1151.9999867 magnetization
augmentation part 76.5516410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.8746 2.3704 1.7118 1.7118 1.0963 0.8582 0.8198 0.8198 0.9048 0.9048
free energy = -0.177247661253E+04 energy without entropy= -0.177248820834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2652517E-03 (-0.8934621E-04)
number of electron 1151.9999867 magnetization
augmentation part 76.5590038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
4.0540 2.6347 1.7491 1.3018 1.3018 1.0854 0.8422 0.9288 0.9288 0.7926
0.7926
free energy = -0.177247634727E+04 energy without entropy= -0.177248794308E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1770585E-03 (-0.5593863E-04)
number of electron 1151.9999867 magnetization
augmentation part 76.5502728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
4.1754 2.5456 1.7240 1.7240 1.2014 1.2014 0.9505 0.8553 0.8170 0.8170
0.8346 0.8346
free energy = -0.177247617022E+04 energy without entropy= -0.177248776603E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2489633E-04 (-0.4624696E-04)
number of electron 1151.9999867 magnetization
augmentation part 76.5461717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
4.2268 2.5425 1.7749 1.7749 1.1220 1.1220 0.9018 0.9018 0.8426 0.8426
0.7435 0.7435 0.5452
free energy = -0.177247619511E+04 energy without entropy= -0.177248779092E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.3356108E-05 (-0.2690954E-05)
number of electron 1151.9999867 magnetization
augmentation part 76.5461717 magnetization
free energy = -0.177247619176E+04 energy without entropy= -0.177248778757E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 3.2409 XC(G=0): -8.9383 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
18.825 26.268 0.004 0.002 0.006 0.008 0.003 0.012
26.268 36.658 0.006 0.002 0.009 0.011 0.004 0.016
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14779.31407-13397.13970-13652.80876 157.65768 37.08665 -134.09934
Hartree 8080.19742 9152.08044 8586.62866 57.58144 24.57150 -64.21944
E(xc) -5258.62446 -5256.55926 -5256.98349 0.81768 0.26608 -0.34947
Local -10059.28916-12497.97707-11647.05135 -196.12135 -60.84101 193.32551
n-local -1046.84652 -1073.28967 -1060.73414 -5.16896 -1.58165 -0.25031
augment 550.27026 554.94591 551.61185 -0.81135 -0.11304 0.84239
Kinetic 20855.27119 20892.83808 20837.34722 -13.17737 -7.90546 15.76672
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -121.1357745 -87.9017175 -104.7904324 0.7777878 -8.5169396 11.0160498
in kB -65.2689077 -47.3621365 -56.4619088 0.4190782 -4.5889940 5.9355343
external PRESSURE = -56.3643177 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.243E+02 -.195E+01 0.231E+02 0.636E-12 -.806E-12 0.774E-12 0.244E+02 0.187E+01 -.230E+02 -.255E-02 -.287E-02 -.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.62901 1.48980 0.07433 -1.294697 -0.120822 -0.035788
3.93655 0.77284 5.46786 0.116547 0.636688 -1.177186
0.76527 3.93723 1.78874 0.796433 -0.292665 -0.204266
3.10904 3.35368 3.67216 0.490004 -1.452167 -1.922979
1.53598 1.46666 7.28368 1.585153 0.070067 -2.190864
4.02079 0.87804 12.61730 -1.655190 0.229548 0.320560
0.78944 3.88222 9.07241 0.294472 -1.718116 0.160497
3.14338 3.24398 10.88440 2.278754 0.747462 0.864503
1.61716 6.28085 0.05155 -0.189901 -0.522035 0.054123
4.00203 5.66679 5.47594 -2.654268 -0.965399 -1.019703
0.90778 8.69472 1.73547 -0.697113 0.382095 -0.224076
3.21087 8.03160 3.68544 -2.097302 0.120504 -2.455522
1.59916 6.24160 7.30770 -1.293181 0.202945 -0.296279
4.00094 5.61260 12.67316 -1.373806 1.046574 -0.493791
0.75303 8.73399 9.07770 -0.674460 0.164886 -0.557435
3.15908 8.18702 10.85092 1.766156 0.083558 0.356524
1.67519 11.09314 0.03049 -0.612853 -0.646996 -0.378300
3.86654 10.44373 5.38910 0.240658 -0.115980 1.007946
0.80215 13.47243 1.78075 -0.525476 0.044919 1.120114
3.08026 12.80025 3.69465 1.227668 0.904346 -0.882369
1.57269 11.13676 7.34277 -0.455941 -1.270822 -1.622001
4.05280 10.51275 12.58787 -0.456068 1.083382 0.466659
0.74381 13.51841 9.05468 1.096034 -1.556347 0.224495
3.18039 12.88547 10.85475 0.721908 0.391633 -0.710558
6.32448 1.45126 0.12701 0.583671 -1.251613 -1.234525
8.84095 1.13463 5.34164 0.534954 -2.485761 3.910191
5.55948 3.86207 1.79253 -0.460080 0.091915 1.354422
8.00969 3.44578 3.59907 2.308442 0.458469 -0.480088
6.27577 1.48117 7.27225 0.253546 -0.175085 -0.427847
8.76618 0.88037 12.59708 0.830858 0.340829 2.544441
5.55003 3.88976 9.04970 0.372834 -2.250579 -1.328212
7.93172 3.32080 10.90380 0.933639 -0.110227 0.252771
6.39532 6.30322 0.02839 -1.867053 -0.766777 0.265619
8.82487 5.78806 5.45131 -0.473950 1.096911 -1.122658
5.52354 8.70407 1.78313 1.495616 -0.919093 0.710569
8.12283 8.13140 3.66066 -0.661973 0.061889 -0.469223
6.39147 6.26541 7.27862 -0.612640 0.097718 -0.322138
8.76323 5.75588 12.59180 0.090158 0.245800 1.058518
5.56663 8.74286 9.01717 0.189306 0.163516 0.656411
8.00601 8.14217 10.87989 0.143315 1.671778 -0.405565
6.43132 11.09231 0.05186 -0.903949 -0.813953 -0.599300
8.75176 10.51877 5.43025 0.888772 1.151171 0.790674
5.50731 13.40834 1.80575 0.129977 -0.999155 -0.130926
7.92087 12.76532 3.43962 -0.366074 1.090852 0.644005
6.42100 11.13686 7.25861 -2.025900 -0.194195 -0.396788
8.83605 10.52221 12.61011 -1.488517 1.346512 0.266767
5.54011 13.49225 9.02453 1.179544 -0.850778 0.283270
7.95028 12.91198 10.87999 0.228259 0.320178 -1.026305
11.24936 1.47756 0.04062 -2.349740 0.236655 -0.494770
13.58724 0.98451 5.37070 -1.805228 0.812283 0.372454
10.35633 4.06668 1.80635 1.898655 -1.387082 -1.623423
12.80656 3.40392 3.60031 -1.588204 0.714838 -1.112428
11.11700 1.52154 7.37348 0.582176 0.898261 -0.396474
13.62477 0.81830 12.64147 -0.822884 0.512358 0.826578
10.34355 3.95095 9.14703 1.048551 -1.502506 -0.944568
12.71296 3.20599 10.93677 2.210313 0.409338 0.107708
11.19103 6.41516 0.06789 1.058056 -2.401742 -1.915578
13.57576 5.77755 5.47627 -2.346990 1.179616 -1.814759
10.39756 8.70553 1.72416 -0.404013 0.796563 1.982530
12.70813 8.14583 3.66931 1.410955 2.068072 -1.056496
11.16262 6.30831 7.33814 -0.776140 0.107236 -0.512052
13.59140 5.59475 12.67248 0.440424 0.767451 -0.322397
10.32051 8.72422 9.05787 1.767074 0.255372 -0.279121
12.68255 8.13847 10.87097 1.834286 -0.444174 -0.386925
11.26699 11.12651 14.29761 -1.024944 0.343616 1.048603
13.41656 10.58070 5.40728 0.390352 0.162547 0.425961
10.28225 13.49972 1.65589 1.596779 -0.178876 1.056861
12.78632 12.99769 3.63495 -0.557903 0.771911 -0.069755
11.09711 11.12028 7.32347 0.686320 0.454465 -1.143265
13.66747 10.44941 12.57679 -0.090673 0.600092 0.193619
10.33875 13.50762 9.07793 0.752324 -0.981628 0.101504
12.76127 12.83902 10.88718 0.435873 0.714091 -0.426338
1.54544 0.49749 1.39161 -0.029748 0.052118 -0.164013
0.86475 2.90226 0.50107 0.410839 -0.571736 -0.246435
3.20152 4.21822 5.02106 1.099493 2.327756 1.497218
4.05167 4.10910 2.51016 2.169574 0.040942 -1.454443
1.59495 3.18514 2.97063 1.625405 0.387995 1.522331
3.10531 1.64155 6.56663 -3.017647 -0.415553 1.993432
0.66072 0.72450 6.07742 0.517883 0.312689 -0.255647
1.49750 0.51326 8.58964 -0.447001 -0.175345 0.532575
3.94610 1.86628 11.31437 -0.457893 0.438723 -0.308783
0.92977 2.92918 7.70693 0.353028 0.259585 0.535596
3.23766 4.22988 12.22806 -0.092883 -0.961665 -0.411135
4.04260 3.97305 9.67282 0.424244 -0.067848 -0.180793
1.68827 3.08595 10.23336 -0.563251 0.536832 0.016919
3.11133 1.65103 13.79117 -0.333722 -0.432028 0.417800
0.74621 0.68606 13.29062 -0.672903 0.387748 -0.680109
1.55797 5.30153 1.35816 -0.307268 -0.302890 0.412421
3.86027 6.60094 4.11908 0.016168 -0.230853 0.341425
0.90387 7.67155 0.43213 0.131408 0.747621 0.160639
3.18069 8.96065 4.98341 0.025628 1.034014 0.802809
4.05950 8.83740 2.53024 0.409324 0.006913 -1.009887
1.65051 7.86684 2.91466 3.135216 -0.029062 2.246326
3.08497 6.42215 6.62118 -1.108141 -0.395481 1.027574
0.63696 5.51475 6.12640 0.719614 0.473067 0.390265
1.49708 5.29558 8.65274 -0.172211 -0.343792 0.009173
0.81815 7.61537 7.81438 0.580740 0.101885 -0.024957
3.30962 9.13395 12.21236 -0.202652 -1.048285 -0.807676
4.04298 8.95283 9.67677 2.088034 0.061986 -1.426589
1.69663 8.02732 10.17901 0.159980 0.042020 1.318728
3.10415 6.46495 13.79528 0.129601 -0.672230 0.188975
0.76059 5.49337 13.30389 -1.985090 -0.387414 -1.353248
1.68719 10.09007 1.31417 0.393133 -0.035305 -0.270511
3.81554 11.40255 4.06956 -0.625635 -0.163536 -0.103155
0.89062 12.47495 0.49608 0.343295 -0.507390 -0.550966
3.17158 13.75744 5.02316 0.021420 -0.321664 0.092987
4.01034 13.46803 2.45286 0.206432 -0.068091 -0.315826
1.62439 12.68644 2.97859 0.272058 0.337146 0.683380
3.06268 11.25692 6.60481 -0.170900 -0.318214 0.684517
1.51183 10.13574 8.65425 -0.509004 -0.534317 0.545274
3.94854 11.48866 11.26576 -0.298729 0.321112 -0.211321
0.80644 12.52491 7.73372 0.266221 0.270465 0.307599
3.26966 13.86072 12.16775 0.291354 0.423768 0.284854
4.07815 13.68078 9.68712 -0.299742 -0.481399 0.007611
1.67535 12.71075 10.18908 0.904213 0.693564 0.665871
3.15128 11.28139 13.72789 -0.833046 0.133014 0.898444
0.78853 10.30256 13.22374 -0.779635 0.589123 -0.545840
6.22439 0.46359 1.44658 -0.419732 0.211284 -0.185477
8.85215 2.07802 4.07411 -0.575714 2.097109 -2.288052
5.62820 2.85953 0.51547 -0.124477 -0.153143 -0.035483
8.02027 4.48562 4.86461 0.089074 -0.098936 0.363720
8.90235 4.21989 2.43303 -1.392843 -0.129578 0.788863
6.57632 3.14585 2.94278 -0.662117 0.435779 -0.050813
5.44791 0.66845 6.10160 -0.614339 0.147352 -0.095919
6.29355 0.47216 8.57889 -0.127638 0.596096 0.102006
8.68415 1.91118 11.35945 -0.626144 1.222354 -1.034706
5.49830 2.86188 7.69170 -0.282061 1.516010 1.821409
8.03891 4.31608 12.22419 0.316830 0.423529 -0.036050
8.84363 4.10879 9.77792 0.856709 -0.100872 -0.674301
6.45886 3.12556 10.21187 0.733024 0.568103 0.608980
7.83073 1.60762 13.80652 -0.923811 -0.561854 0.674088
5.47742 0.68977 13.29498 -0.265874 0.349234 -0.204549
6.32330 5.21165 1.29466 -0.002127 0.627967 -0.006107
8.89811 6.78948 4.12315 0.783230 -1.107724 1.180121
5.61541 7.68806 0.46141 0.352902 -0.231683 -0.296303
8.16005 9.11096 4.96878 -0.012379 -0.522072 0.507660
8.90207 8.94628 2.46046 1.620631 -0.559358 -1.435470
7.87789 6.53840 6.57875 -1.668378 -0.561209 1.142688
5.46677 5.50743 6.09969 0.600131 0.493329 0.097906
6.31858 5.27627 8.59290 -0.268595 -0.307486 -0.041689
8.67205 6.72929 11.28662 -0.235722 -0.209298 -0.219085
5.59137 7.63372 7.77486 0.514322 -0.299307 -0.140172
8.07381 9.13958 12.20884 0.217250 -0.721035 -0.487284
8.86781 8.93045 9.71020 0.083623 -0.236563 -0.258001
6.55669 8.01715 10.13333 0.132944 0.028349 0.962041
7.87514 6.50881 13.78727 -0.053510 -0.445866 0.098008
5.48813 5.47378 13.30032 0.254721 0.225306 -0.088935
6.33811 10.09138 1.34716 -0.685004 -0.835534 0.376470
8.63716 11.40491 4.04481 -0.045122 0.190308 -0.471356
5.64870 12.44677 0.47652 0.035219 0.628214 -0.278927
8.74254 13.55190 2.18568 -0.890361 -0.695590 -0.119454
6.35835 12.59214 2.92042 1.647223 -0.131632 0.696343
7.87263 11.35624 6.54470 0.286372 -0.239287 0.861394
6.34422 10.12709 8.58184 -0.348491 -0.381353 0.229830
8.70678 11.52030 11.29686 -0.157022 -0.168572 0.206308
5.57575 12.51762 7.72117 0.867863 -1.412458 -0.668373
8.01920 13.87991 12.19707 -0.039934 -0.178995 -0.042172
8.86843 13.71909 9.74597 0.313198 -0.492348 -0.320394
6.46712 12.71499 10.17042 1.160138 0.415918 1.060929
7.92879 11.29226 13.80303 -0.116819 -0.700222 0.172067
5.53097 10.32000 13.25938 -0.332165 0.451438 -0.667904
11.03084 0.57555 1.38454 -0.439101 -0.722340 0.286648
13.47616 2.00513 4.03807 0.301408 -0.410358 0.076226
12.74795 4.46327 4.87416 0.839285 0.220894 0.463046
13.66035 4.18862 2.43628 0.680868 -0.344611 -0.797603
11.25127 3.24168 2.89661 2.359139 0.209561 1.787259
10.33861 0.74112 6.19899 -2.685793 0.299402 -2.547348
11.08660 0.50150 8.64792 -0.188594 0.026437 0.591376
13.51102 1.80349 11.33698 -0.659271 0.774120 -0.479417
10.40179 2.96111 7.80521 -0.340968 0.423047 1.173459
12.82576 4.18857 12.27324 0.016871 -0.763753 -0.318529
13.62699 3.88899 9.67280 0.890521 -0.257279 -0.247490
11.23939 3.10950 10.27892 -0.086103 0.628030 0.426825
12.74134 1.57764 13.82376 0.453860 -0.573658 0.093612
10.32348 0.69507 13.26326 -2.245481 -0.044921 -1.785321
11.12192 5.44254 1.36543 -0.029269 0.835840 0.247651
13.52808 6.81787 4.13648 -0.082544 -0.873179 1.277084
10.46170 7.78080 0.41415 -0.430919 0.542419 -0.442819
12.66357 9.19453 4.95336 -0.670988 -0.316537 -0.136651
11.27575 7.95594 2.89351 -0.289133 -0.153918 0.524148
12.63836 6.53611 6.63026 -0.712568 -0.732355 0.732599
10.24952 5.52438 6.18471 -0.274551 0.352943 -0.228893
11.11242 5.32105 8.65354 -0.257650 -0.079349 0.362082
10.39176 7.71160 7.77411 0.479097 -0.782038 -0.421300
12.88525 9.06705 12.22169 -0.005746 -0.258661 -0.191285
13.58440 8.89704 9.69853 1.867420 0.236557 -1.408982
11.19148 7.97474 10.23814 0.280801 0.523904 0.687516
12.74197 6.46591 13.78061 -1.927576 -0.140936 1.344221
10.31352 5.71353 13.18588 -1.123401 0.347638 -0.435206
11.09196 10.11380 1.24385 -0.281036 0.352207 -0.301306
13.50526 11.65797 4.15976 0.568900 -1.041313 0.412467
10.52828 12.56997 0.33383 0.920710 -1.503707 -1.234143
12.76215 14.00435 4.93520 0.918639 0.834012 0.151919
13.64673 13.74835 2.43805 1.862232 -0.674148 -1.181251
12.58539 11.38673 6.59713 -1.309928 -0.612134 1.017682
10.25659 10.34506 6.15482 -1.999552 0.352154 -1.464669
11.09635 10.12219 8.59661 -0.601187 -1.009867 0.840440
13.51825 11.42624 11.25718 -0.326750 0.296532 -0.099898
10.36138 12.51525 7.75686 0.110341 0.016549 0.283946
12.86131 13.80311 12.23159 0.375175 -0.174102 -0.269526
13.65303 13.64307 9.73070 0.345702 -0.164967 -0.418291
11.25031 12.71185 10.22412 1.083421 0.298648 0.808950
12.80571 11.21219 13.74310 -1.543818 0.112410 1.154019
10.33919 10.34280 13.20621 -0.632830 0.213490 -1.214829
3.98152 1.71681 3.86296 0.557905 -0.217567 -0.788037
4.01662 6.57794 11.11137 2.232168 0.226502 -1.103546
0.70460 10.12845 6.04427 -0.719551 -2.054837 0.217102
7.93141 2.04527 6.65208 -0.543520 0.787523 0.494647
6.42443 7.69143 3.07808 0.587045 -2.071568 -0.324199
7.83366 13.90579 4.92057 0.570158 0.275494 -0.037628
5.57585 10.07581 5.97171 -0.371764 -1.281456 -0.084569
10.36550 3.09005 0.21688 -1.103052 0.693453 -0.756623
12.73715 2.00864 6.66675 0.049450 1.216648 0.484258
13.61832 9.17119 2.35510 0.086702 1.297290 0.151866
13.57399 6.52069 11.07722 1.296178 -0.149771 -1.003911
11.12200 12.58150 3.01649 0.247834 -2.323590 -0.275117
3.66275 1.04600 3.02454 -0.317466 0.478451 0.644265
3.86089 5.92504 10.22223 -0.596560 0.274453 0.584563
0.60395 9.03043 6.50816 -0.268480 2.234680 -0.689670
7.86882 3.10219 6.26935 -0.540718 -0.847897 0.323590
6.49976 6.57539 2.60256 0.307189 2.489083 0.801709
7.51668 0.29250 4.17929 0.445085 -0.196069 -0.083198
5.63000 8.98280 6.37220 -0.527233 1.806945 -0.406927
10.68231 3.74313 13.74958 0.424726 -0.286243 0.640691
12.67819 3.09066 6.24910 -0.491257 -1.727813 0.473806
13.64329 10.27464 2.77787 0.477964 -2.042137 -0.540666
13.28387 5.85025 10.23594 -0.470428 0.330315 0.586672
11.14896 11.44389 2.62367 0.414557 2.364668 0.536223
5.06201 1.85016 3.53549 -0.987916 0.226536 0.759557
5.16654 6.77582 10.87578 -2.027061 0.139239 0.800493
1.39396 9.78790 5.24085 -0.543327 0.791095 0.051441
8.59250 2.24575 7.51018 -0.254021 -0.481267 0.000849
5.73434 7.36427 3.88753 0.570931 0.785470 -0.066297
8.82454 13.46183 5.17425 0.239711 0.667930 -0.299579
6.24213 9.91043 5.11115 -0.346314 0.594425 -0.149625
9.27200 2.99003 14.25518 1.257515 -0.468889 0.800110
13.43618 2.24236 7.48900 -0.290476 -0.526016 -0.048027
12.93039 9.39176 1.51274 0.519278 -0.630794 0.157596
0.29511 6.65518 10.73741 -1.473727 0.315804 0.890740
10.42965 12.32961 3.83156 0.314910 0.709211 0.255906
-----------------------------------------------------------------------------------
total drift: 0.106998 -0.082613 0.039655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1772.4761917557 eV
energy without entropy= -1772.4877875664 energy(sigma->0) = -1772.48005703
d Force = 0.3788951E+02[ 0.153E+00, 0.756E+02] d Energy = 0.3620810E+02 0.168E+01
d Force = 0.1535461E+04[ 0.140E+04, 0.167E+04] d Ewald = 0.1540848E+04-0.539E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1109969E+02 (-0.5418459E+03)
number of electron 1152.0000109 magnetization
augmentation part 77.8941617 magnetization
free energy = -0.176137650428E+04 energy without entropy= -0.176138810009E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1255678E+02 (-0.1573620E+02)
number of electron 1152.0000112 magnetization
augmentation part 78.2162579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
0.9034
free energy = -0.177393328769E+04 energy without entropy= -0.177394488350E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2183031E+01 (-0.4606575E+00)
number of electron 1152.0000111 magnetization
augmentation part 77.6382278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
1.0025 1.7142
free energy = -0.177175025700E+04 energy without entropy= -0.177176185281E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6972349E+00 (-0.3388064E+00)
number of electron 1152.0000112 magnetization
augmentation part 77.4582230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
1.7907 0.9586 0.9586
free energy = -0.177105302214E+04 energy without entropy= -0.177106461795E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1019425E-01 (-0.8086446E-01)
number of electron 1152.0000112 magnetization
augmentation part 77.4530354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.9489 1.0183 1.0183 0.6140
free energy = -0.177104282788E+04 energy without entropy= -0.177105442369E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1243874E-01 (-0.1803183E-01)
number of electron 1152.0000111 magnetization
augmentation part 77.4466213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
2.2340 1.1131 1.1131 0.8573 0.8573
free energy = -0.177103038915E+04 energy without entropy= -0.177104198496E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1104863E-01 (-0.1180803E-02)
number of electron 1152.0000111 magnetization
augmentation part 77.4654320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
2.5784 1.4440 1.2202 0.8443 0.9388 0.9388
free energy = -0.177101934052E+04 energy without entropy= -0.177103093633E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.5565561E-02 (-0.1630943E-02)
number of electron 1152.0000111 magnetization
augmentation part 77.4698880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
2.8022 1.9740 1.4346 0.9094 0.9094 0.9267 0.9267
free energy = -0.177101377496E+04 energy without entropy= -0.177102537077E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2232831E-02 (-0.8406866E-03)
number of electron 1152.0000111 magnetization
augmentation part 77.4584224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
2.8558 1.8828 1.3761 0.9675 0.9675 0.9628 0.9628 0.8462
free energy = -0.177101154213E+04 energy without entropy= -0.177102313794E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1938701E-03 (-0.4080692E-03)
number of electron 1152.0000111 magnetization
augmentation part 77.4648203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
2.8576 1.9062 1.3544 0.9658 0.9658 0.9741 0.9741 0.8397 0.1180
free energy = -0.177101173600E+04 energy without entropy= -0.177102333181E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.7158064E-04 (-0.9424513E-05)
number of electron 1152.0000111 magnetization
augmentation part 77.4644759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
2.9318 1.9082 1.9082 1.1508 1.1508 0.8684 0.9453 0.9453 0.8278 0.8278
free energy = -0.177101166442E+04 energy without entropy= -0.177102326023E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2160828E-03 (-0.5425591E-04)
number of electron 1152.0000111 magnetization
augmentation part 77.4657084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
3.8645 2.4313 1.8870 0.9239 0.9239 1.1990 1.0413 1.0413 0.8025 0.8025
0.7220
free energy = -0.177101144834E+04 energy without entropy= -0.177102304415E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.3414738E-04 (-0.1544617E-04)
number of electron 1152.0000111 magnetization
augmentation part 77.4651472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
4.0739 2.5982 1.6860 1.6860 1.1101 1.1101 0.8837 0.8837 0.9445 0.9445
0.8453 0.8453
free energy = -0.177101141419E+04 energy without entropy= -0.177102301000E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.7988710E-06 (-0.2352373E-04)
number of electron 1152.0000111 magnetization
augmentation part 77.4636326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
4.0998 2.6432 1.6603 1.6603 1.0216 1.0216 1.0125 1.0125 0.9837 0.9837
0.8411 0.7987 0.7987
free energy = -0.177101141499E+04 energy without entropy= -0.177102301080E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1955719E-05 (-0.2724664E-05)
number of electron 1152.0000111 magnetization
augmentation part 77.4636326 magnetization
free energy = -0.177101141303E+04 energy without entropy= -0.177102300884E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.2368 2 -86.7056 3 -87.3911 4 -87.1072 5 -86.6080
6 -86.9793 7 -87.2999 8 -86.9258 9 -87.4032 10 -87.0597
11 -87.0361 12 -87.2465 13 -87.2278 14 -86.5116 15 -86.8932
16 -86.4224 17 -86.9809 18 -86.1114 19 -87.0996 20 -86.9187
21 -86.2985 22 -87.1707 23 -86.4819 24 -86.9212 25 -87.3213
26 -86.7871 27 -87.1790 28 -86.6303 29 -86.4998 30 -87.3734
31 -86.8728 32 -86.8151 33 -86.6882 34 -87.0835 35 -86.6884
36 -86.8665 37 -86.9795 38 -86.9270 39 -86.7932 40 -86.6704
41 -87.1884 42 -87.1248 43 -87.3984 44 -86.7892 45 -86.2638
46 -86.6058 47 -87.0195 48 -86.8057 49 -87.2160 50 -86.4429
51 -87.0213 52 -87.2870 53 -87.0341 54 -86.9820 55 -87.0871
56 -87.3347 57 -86.8851 58 -87.4509 59 -86.9799 60 -86.9251
61 -87.1371 62 -86.8875 63 -86.7251 64 -86.5531 65 -87.0155
66 -86.6626 67 -86.8212 68 -87.0247 69 -87.2656 70 -87.0609
71 -86.9328 72 -86.8499 73 -73.1733 74 -73.4070 75 -72.8022
76 -73.2207 77 -73.0587 78 -72.3963 79 -72.4507 80 -72.3238
81 -72.9368 82 -73.0694 83 -72.8741 84 -72.9522 85 -72.7666
86 -72.9612 87 -72.9594 88 -73.6493 89 -73.4250 90 -73.1597
91 -72.7321 92 -72.7835 93 -72.9733 94 -72.9480 95 -72.8952
96 -73.0551 97 -73.3214 98 -72.6648 99 -72.4743 100 -72.4857
101 -73.0325 102 -73.1016 103 -72.8695 104 -72.2130 105 -72.9872
106 -72.7242 107 -73.5662 108 -72.9036 109 -72.1124 110 -72.4767
111 -73.0259 112 -72.1885 113 -72.8999 114 -72.9100 115 -72.7753
116 -72.9478 117 -73.1230 118 -73.2782 119 -72.1832 120 -72.7333
121 -73.1301 122 -72.6191 123 -73.0846 124 -72.5397 125 -72.5836
126 -72.9076 127 -72.6096 128 -72.8796 129 -72.5638 130 -72.7165
131 -73.6312 132 -72.9520 133 -73.0481 134 -72.7478 135 -72.6726
136 -72.8214 137 -72.8686 138 -72.8898 139 -72.7220 140 -72.7403
141 -72.3350 142 -73.0314 143 -72.6031 144 -72.5085 145 -72.7809
146 -72.5753 147 -72.3050 148 -72.7466 149 -73.1593 150 -73.1017
151 -72.4406 152 -72.6607 153 -72.6394 154 -72.3622 155 -72.6919
156 -72.5098 157 -72.6476 158 -72.8521 159 -73.0881 160 -73.0327
161 -73.2695 162 -72.9245 163 -72.6690 164 -73.6347 165 -73.1681
166 -72.9344 167 -72.5569 168 -72.7799 169 -73.0593 170 -73.4738
171 -73.1530 172 -73.4880 173 -72.9725 174 -72.9464 175 -73.3216
176 -72.9752 177 -73.0431 178 -72.1802 179 -72.7085 180 -72.7449
181 -73.2769 182 -73.0037 183 -73.0655 184 -72.9949 185 -72.6885
186 -72.6287 187 -72.4768 188 -73.0113 189 -73.3795 190 -73.6418
191 -72.8941 192 -72.8644 193 -72.5527 194 -72.9938 195 -72.8592
196 -73.2581 197 -73.1088 198 -72.8666 199 -73.2077 200 -72.9075
201 -72.6460 202 -72.8263 203 -72.8308 204 -72.3895 205 -50.3448
206 -49.7733 207 -49.8719 208 -49.9426 209 -50.2373 210 -50.4745
211 -49.6601 212 -50.6087 213 -50.1848 214 -50.4597 215 -50.0291
216 -50.4420 217 -35.7001 218 -34.8094 219 -36.6840 220 -35.3043
221 -36.8739 222 -36.6906 223 -35.6417 224 -35.8331 225 -36.0355
226 -36.5588 227 -35.1499 228 -37.3126 229 -35.7308 230 -36.9534
231 -34.7910 232 -35.2486 233 -35.0097 234 -36.7830 235 -34.6916
236 -36.4798 237 -35.4866 238 -35.3146 239 -36.3221 240 -35.4206
E-fermi : 2.4246 XC(G=0): -8.8654 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.8393 2.00000
2 -18.7191 2.00000
3 -18.6712 2.00000
4 -18.6016 2.00000
5 -18.5760 2.00000
6 -18.5520 2.00000
7 -18.5182 2.00000
8 -18.4631 2.00000
9 -18.4618 2.00000
10 -18.4312 2.00000
11 -18.3887 2.00000
12 -18.3778 2.00000
13 -18.3444 2.00000
14 -18.3047 2.00000
15 -18.2696 2.00000
16 -18.2448 2.00000
17 -18.2175 2.00000
18 -18.2004 2.00000
19 -18.1649 2.00000
20 -18.1475 2.00000
21 -18.1142 2.00000
22 -18.0599 2.00000
23 -18.0290 2.00000
24 -17.9978 2.00000
25 -17.9641 2.00000
26 -17.9138 2.00000
27 -17.8997 2.00000
28 -17.8235 2.00000
29 -17.8109 2.00000
30 -17.7751 2.00000
31 -17.7407 2.00000
32 -17.7119 2.00000
33 -17.6956 2.00000
34 -17.6568 2.00000
35 -17.6489 2.00000
36 -17.6191 2.00000
37 -17.5920 2.00000
38 -17.5778 2.00000
39 -17.5314 2.00000
40 -17.5235 2.00000
41 -17.5009 2.00000
42 -17.4607 2.00000
43 -17.4340 2.00000
44 -17.4023 2.00000
45 -17.3866 2.00000
46 -17.3562 2.00000
47 -17.3016 2.00000
48 -17.2632 2.00000
49 -17.2473 2.00000
50 -17.2391 2.00000
51 -17.2274 2.00000
52 -17.1990 2.00000
53 -17.1787 2.00000
54 -17.1523 2.00000
55 -17.1294 2.00000
56 -17.1243 2.00000
57 -17.1002 2.00000
58 -17.0831 2.00000
59 -17.0628 2.00000
60 -17.0541 2.00000
61 -17.0441 2.00000
62 -17.0283 2.00000
63 -16.9945 2.00000
64 -16.9809 2.00000
65 -16.9590 2.00000
66 -16.9466 2.00000
67 -16.9310 2.00000
68 -16.9032 2.00000
69 -16.8811 2.00000
70 -16.8624 2.00000
71 -16.8455 2.00000
72 -16.8343 2.00000
73 -16.8175 2.00000
74 -16.8128 2.00000
75 -16.7918 2.00000
76 -16.7875 2.00000
77 -16.7798 2.00000
78 -16.7593 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14614.76387-13301.47199-12994.77295 208.50712 126.32210 -215.97474
Hartree 8425.14496 9238.37652 8916.34300 66.47701 40.22656 -94.15406
E(xc) -5287.69825 -5287.65059 -5287.41885 0.57561 0.12342 -0.04069
Local -10589.07416-12666.44979-12598.20487 -245.64761 -155.18975 301.91926
n-local -1078.44570 -1067.65678 -1033.13340 -1.56405 3.22831 -5.85148
augment 554.39810 555.31274 548.52885 -0.93547 -0.54849 1.21728
Kinetic 21052.14197 21055.53048 20925.77909 -16.08784 -13.75704 15.54401
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0973980 63.1901579 14.3204370 11.3247652 0.4051035 2.6595765
in kB -0.5912866 34.0473539 7.7159640 6.1018725 0.2182729 1.4330007
external PRESSURE = 13.7240104 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.155E+02 -.184E+02 -.108E+02 0.134E+02 0.169E+02 0.103E+02 0.280E+01 0.205E+00 -.591E+00 -.333E-03 0.976E-04 0.246E-03
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0.118E+02 -.184E+01 0.355E+02 -.163E+02 0.241E+01 -.418E+02 0.371E+01 -.662E+00 0.489E+01 0.833E-04 -.168E-05 0.357E-04
-.485E+02 -.793E+00 0.551E+01 0.649E+02 0.402E+01 -.922E+01 -.828E+01 -.160E+01 0.192E+01 0.203E-03 -.102E-03 0.726E-04
0.149E+02 -.504E+01 -.429E+02 -.197E+02 0.457E+01 0.496E+02 0.384E+01 0.556E+00 -.498E+01 -.101E-03 0.309E-04 0.468E-04
-----------------------------------------------------------------------------------------------
0.143E+02 -.864E+01 0.328E+01 0.204E-11 -.251E-12 0.455E-12 -.143E+02 0.864E+01 -.326E+01 -.106E-02 -.181E-02 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54870 1.47704 0.07130 0.711423 -1.326719 -1.045224
3.90532 0.82439 5.38065 -0.618538 -0.335476 2.908947
0.82304 3.92364 1.76418 -0.110272 -2.325321 1.707549
3.19346 3.31271 3.59141 0.498731 1.367958 1.534232
1.51720 1.47939 7.22942 0.601313 -2.582465 0.840544
3.92652 0.90305 12.63036 0.579301 0.391791 0.087825
0.82984 3.81185 9.08162 0.895537 -0.126980 -0.630958
3.26525 3.28376 10.88572 -1.993628 -0.273821 -0.284679
1.57162 6.23113 0.07067 0.184941 0.704071 -2.005309
3.88455 5.69054 5.44915 1.573157 -0.264841 2.506897
0.89401 8.72114 1.73109 1.060345 -0.687761 1.088299
3.21141 8.03352 3.61672 0.783632 1.675382 1.340445
1.51396 6.23641 7.31545 0.381871 -0.362697 -0.091101
3.92801 5.65558 12.62459 1.608290 -0.081991 -0.364253
0.77324 8.68975 9.02673 1.005984 1.761873 2.310609
3.26749 8.18873 10.83523 -0.262554 -0.102453 -1.252448
1.60941 11.07165 0.00779 0.440644 -0.585314 0.013031
3.85834 10.40681 5.41717 1.041389 2.880354 0.929845
0.84870 13.46151 1.80922 -0.299407 -0.777178 -0.800238
3.16429 12.88053 3.62722 -1.458550 -3.065624 2.888762
1.49664 11.03255 7.27245 1.408598 2.159332 0.732403
4.01469 10.58373 12.61186 -1.402299 -1.352349 -0.764768
0.82261 13.46275 9.09149 -0.548038 -0.022542 -1.282572
3.24513 12.91370 10.83262 -1.127582 0.423723 0.434975
6.31085 1.39305 0.08175 -1.163986 0.676037 0.509596
8.74212 1.04104 5.48669 1.193183 2.056867 -1.382006
5.60667 3.85585 1.84993 0.494737 0.332961 -2.834577
8.08716 3.50371 3.59604 -1.324854 -1.222829 -0.350500
6.27045 1.49778 7.26488 -0.367462 -0.226231 0.120887
8.73108 0.92646 12.69662 -0.894787 -1.263551 -3.897227
5.59537 3.82359 9.02894 0.079744 0.116388 1.019779
8.00235 3.33614 10.91701 -0.583914 2.040150 -1.200442
6.31151 6.25323 0.06898 0.652049 1.016844 -3.047925
8.76317 5.82199 5.43237 0.096251 0.229512 1.641969
5.62857 8.62598 1.83276 -0.981293 0.139209 -0.873528
8.11084 8.12782 3.64851 1.082450 -0.056463 0.007312
6.32006 6.26307 7.27791 0.053088 -1.122012 0.495705
8.73696 5.77010 12.63699 -1.155905 1.448489 -1.483229
5.63227 8.69787 9.02985 0.084757 1.473407 -0.232321
8.03769 8.21201 10.85394 0.320759 -0.965557 0.389113
6.36469 11.05901 0.00740 0.858976 -0.962214 1.630583
8.74383 10.57799 5.45270 -1.760380 -0.388222 -0.842439
5.53121 13.37972 1.79252 1.060377 -1.274260 0.612789
7.94330 12.81357 3.51663 -0.586425 0.176363 -1.991101
6.32280 11.08037 7.22067 0.662254 -0.373714 0.058253
8.73997 10.57754 12.62177 1.187836 -0.904055 -0.611927
5.61036 13.44264 9.06692 -0.338952 0.067821 -1.792349
7.99547 12.93441 10.84527 0.872755 -0.174154 0.703287
11.11287 1.49715 -0.01872 1.406870 -1.385543 0.541874
13.50228 1.08272 5.42468 1.738352 -1.365727 -0.933519
10.44484 4.00047 1.71481 -0.995492 0.801776 3.099317
12.81459 3.47071 3.59829 0.800132 -1.945861 -1.058357
11.13061 1.60264 7.39438 -0.125464 -3.979896 -1.614926
13.56816 0.84927 12.64531 0.140327 -0.592418 -0.176241
10.42757 3.89916 9.12366 -1.407803 1.004242 1.439610
12.83705 3.24979 10.91215 -1.648014 -0.722569 0.001291
11.15711 6.30035 -0.02265 -0.384382 3.345709 2.126484
13.45083 5.80917 5.44240 2.164022 1.021482 1.098672
10.44453 8.74601 1.77516 -0.628504 -2.579352 -1.130809
12.80657 8.24860 3.59468 -1.691200 -1.320990 1.649960
11.10534 6.29057 7.32015 -0.116364 -0.313442 0.542084
13.56686 5.63217 12.62863 -1.342730 0.469684 -0.039937
10.41326 8.72494 9.02578 -1.519071 -2.506829 2.150931
12.79638 8.12392 10.84263 -0.445321 0.378077 -0.646372
11.19029 11.08093 14.36055 -0.360058 0.807965 -4.183177
13.41460 10.57124 5.41830 0.049978 0.081352 1.307684
10.37997 13.42579 1.71716 -2.353697 0.829569 -1.271823
12.78322 13.00401 3.60630 0.961374 0.936611 1.215192
11.06042 11.11696 7.29212 0.116435 -0.928866 0.627844
13.63066 10.50976 12.58738 -1.524859 -0.725037 -0.001435
10.39372 13.44294 9.08832 0.134269 0.654232 1.240132
12.81440 12.88440 10.87427 0.292589 -0.141516 -0.572401
1.49998 0.48019 1.35154 0.346518 0.291221 0.308857
0.92096 2.86197 0.53106 -0.412586 1.136955 0.069717
3.25449 4.29954 5.03070 -0.242369 -2.724843 -2.054078
4.13708 4.07401 2.46699 -0.207921 0.343999 -0.357013
1.67547 3.25136 3.02112 0.333769 0.241511 0.009502
3.00089 1.57230 6.62914 1.299254 -0.533155 -1.331701
0.66126 0.77555 6.05542 -1.727586 0.224423 -1.418285
1.43631 0.47664 8.57507 0.018247 1.332488 -0.489894
3.88890 1.88950 11.34531 0.319506 -0.659327 -0.218051
1.00203 2.88687 7.73798 -0.827995 1.488368 0.455475
3.26787 4.20834 12.20226 -0.096597 0.735501 0.869853
4.07999 3.91083 9.68150 1.540893 0.756313 -1.520903
1.70662 3.15391 10.24836 1.659426 -0.079697 1.649187
3.06165 1.58264 13.80265 -1.460035 0.327105 1.526973
0.68767 0.75279 13.27253 -0.405455 -0.044336 -0.803820
1.50360 5.27123 1.34048 0.700741 0.966713 0.356820
3.81586 6.61477 4.16786 -0.085343 1.610061 -1.751776
0.95661 7.68404 0.46454 -0.191100 -0.182003 0.057333
3.21045 9.04795 4.98367 -1.324977 -3.433946 -1.896365
4.09049 8.80193 2.47575 1.135030 -0.244869 -0.660092
1.76455 7.90321 2.96790 -1.756416 0.569801 -0.894000
3.01402 6.34867 6.65243 -0.877532 0.405355 1.181192
0.63188 5.58622 6.13557 -2.776251 0.065064 -1.789035
1.45298 5.25744 8.61759 -0.403834 -0.388593 0.582197
0.87305 7.62638 7.86331 0.061595 -0.832277 -1.776915
3.33502 9.11817 12.15795 0.727088 1.095196 0.843915
4.13664 8.92419 9.63485 0.513890 0.166125 -0.615691
1.71765 8.08968 10.22896 0.998045 -0.104016 1.030698
3.08973 6.39054 13.80558 -1.736991 -0.090515 0.942349
0.65431 5.51708 13.27065 0.805983 0.092077 0.592138
1.68010 10.06119 1.27210 0.229263 -0.073850 0.252686
3.75192 11.39979 4.10717 -0.345151 0.782119 -0.500455
0.94556 12.43306 0.51004 -0.503549 1.247396 0.441602
3.20009 13.75132 5.00267 0.356641 0.888175 0.097330
4.03140 13.40804 2.45858 2.488410 1.448457 -3.153243
1.64937 12.75132 2.99388 1.350828 -0.140926 1.407246
3.05080 11.21737 6.63515 -0.774738 -0.596653 0.564060
1.47100 10.13550 8.63143 -0.566613 -1.071294 0.570891
3.89499 11.52330 11.29159 0.414693 -0.598180 0.029603
0.85662 12.51717 7.77506 0.393559 -1.947539 -1.311484
3.31716 13.89065 12.13898 -0.332729 -0.634993 0.203412
4.09673 13.60670 9.68942 1.957565 0.438004 -1.789596
1.73698 12.79255 10.20400 1.458708 -0.560030 2.075011
3.09007 11.24019 13.75680 -0.203524 0.414242 0.703613
0.73261 10.37693 13.21702 -0.555448 -0.182715 -0.892530
6.16004 0.44386 1.40977 -0.089680 0.060238 0.165100
8.81643 2.15393 3.99979 -0.015734 -2.968733 2.286282
5.65573 2.82231 0.54088 0.171035 0.135523 0.307603
8.07292 4.49225 4.84506 -0.519900 0.241187 1.298315
8.90724 4.18914 2.46111 3.164325 1.052750 -3.291665
6.56259 3.21741 2.92505 2.042879 -0.226900 2.513729
5.38668 0.70618 6.12601 -0.556319 0.476956 -0.845149
6.24255 0.48221 8.55598 0.072233 -0.203973 0.412744
8.62188 1.96840 11.35686 0.851243 -2.674971 1.799132
5.51988 2.86563 7.76230 -0.339907 -0.548711 -0.703865
8.09410 4.35636 12.18797 0.100693 -0.351828 0.581896
8.90322 4.05398 9.76175 1.404174 0.003714 -1.260183
6.51940 3.19719 10.22705 0.439706 0.002325 0.730015
7.79258 1.52766 13.80881 -0.878842 0.659151 2.167275
5.42202 0.74854 13.28722 -0.782807 -0.307341 -1.155101
6.28512 5.24030 1.24747 -0.302292 -2.038163 3.007719
8.91311 6.78026 4.17905 0.145793 1.108484 -0.994699
5.66066 7.67689 0.47570 -0.075302 0.246253 -0.014421
8.21507 9.10360 4.97117 -0.191436 0.167454 -0.039842
8.96963 8.87782 2.42253 -0.882815 -0.212192 0.256829
7.79100 6.46351 6.60814 0.083580 -0.138546 0.231224
5.45471 5.57180 6.10886 -2.453438 0.024149 -1.902258
6.26294 5.22411 8.56410 0.056878 0.567836 -0.172172
8.62153 6.74388 11.30450 -0.142337 0.032677 0.066656
5.65200 7.61983 7.81686 -0.185499 0.402298 -0.445727
8.13128 9.14648 12.17139 -0.456682 -0.073141 0.292818
8.91632 8.88012 9.69906 1.304273 0.380240 -1.723078
6.56962 8.06906 10.15939 0.721772 -0.345739 1.661582
7.83795 6.44102 13.78597 -1.467111 0.019531 1.689866
5.44910 5.51530 13.29405 -1.293033 -0.092544 -1.067242
6.26735 10.04205 1.32806 0.051603 0.242978 -0.070808
8.59096 11.43509 4.03640 0.731846 -0.778100 0.622452
5.69760 12.44018 0.47636 -0.472264 0.690446 -0.308648
8.71535 13.48573 2.17790 1.776171 -0.365674 -0.149976
6.44447 12.61622 2.92826 -0.546240 0.281396 0.019019
7.85647 11.30621 6.59858 -0.489403 0.144067 0.704646
6.30263 10.13088 8.54972 -0.238567 -1.091338 0.792320
8.65953 11.53530 11.33928 -0.333833 0.524133 -1.099749
5.64660 12.45304 7.72986 -0.183153 0.849756 0.452090
8.05307 13.87825 12.15090 0.372642 1.595897 1.230502
8.91211 13.64689 9.73749 1.034453 0.088065 -1.375381
6.53711 12.78471 10.19892 -0.082585 -0.362074 0.860018
7.89196 11.20945 13.80562 -1.807549 0.529310 1.959377
5.48627 10.39010 13.24144 -0.723120 -0.333342 -1.611672
10.99857 0.53685 1.36093 -0.310230 0.270322 -0.467868
13.45309 1.98888 4.06385 -0.393114 1.858385 -0.870459
12.82692 4.47167 4.84353 -0.241183 -0.432796 0.846866
13.72498 4.12133 2.40314 0.274396 -0.029567 -0.646570
11.33828 3.28959 2.95658 -0.391576 0.470610 -0.824219
10.25667 0.76802 6.11181 0.241060 1.003402 0.604574
11.02955 0.47556 8.64832 0.447541 1.707385 -1.051226
13.45408 1.82979 11.37415 -0.042623 0.278347 -0.953255
10.42351 2.92559 7.86320 -0.929791 0.766532 -0.477029
12.86135 4.17236 12.23995 0.215068 0.845916 0.817280
13.68344 3.81896 9.67996 1.035639 0.566046 -1.546488
11.26639 3.18468 10.29556 2.221861 -0.196964 1.491614
12.72740 1.50250 13.82933 -3.068355 0.625085 2.106390
10.23598 0.72619 13.20662 0.074413 -0.038789 -0.422585
11.09388 5.46729 1.35575 -0.136194 -1.213759 0.617973
13.47715 6.82523 4.19484 -0.293158 1.621124 -1.276433
10.47800 7.77551 0.43251 0.679908 -0.618339 0.027668
12.65764 9.20569 4.93664 -0.373961 -0.218190 -0.375290
11.28058 7.98029 2.92886 1.871728 0.206649 1.217312
12.58042 6.45423 6.64742 -0.280734 -0.126656 0.785169
10.21846 5.59331 6.18756 -1.576042 -0.557375 -1.544595
11.06228 5.30882 8.63238 0.358439 -0.012324 0.154787
10.45082 7.67361 7.79718 -0.060530 0.338928 -0.555420
12.91028 9.07203 12.17231 0.730409 0.287702 0.376392
13.65668 8.87687 9.65721 0.682673 0.221379 -1.119172
11.23411 8.05242 10.26210 1.744370 -0.166958 1.035763
12.66678 6.41223 13.82838 0.955543 -0.728319 -0.979525
10.25815 5.78654 13.18432 -1.014528 -1.446161 -1.943899
11.03500 10.11450 1.18621 0.177737 -0.632290 2.669055
13.49099 11.64598 4.20679 0.284630 0.062712 -0.394468
10.57540 12.53414 0.32518 0.085064 0.517852 0.495226
12.84620 14.05841 4.92818 -0.445832 -0.957772 -0.935996
13.73849 13.67852 2.41096 -0.987068 -0.621642 0.024537
12.51640 11.32270 6.62439 0.467268 -0.524779 -0.053097
10.17729 10.41482 6.11912 0.635800 0.215808 -0.360574
11.03348 10.06906 8.59156 1.103692 3.276000 -1.742989
13.46840 11.45928 11.29356 0.149181 0.057631 -0.462560
10.40939 12.50223 7.80545 -0.111023 -0.858068 -1.141228
12.91195 13.81562 12.17846 0.168972 0.576368 1.006511
13.69722 13.58482 9.71676 0.793974 0.244344 -0.856301
11.32609 12.77517 10.24562 0.085676 -0.240455 0.591832
12.72778 11.17299 13.77481 -1.001776 -0.037463 1.146960
10.27234 10.40221 13.14063 0.256401 0.596936 0.239081
4.02349 1.67703 3.81402 -2.985840 2.574763 3.078877
4.16049 6.57047 11.03701 -11.957864 -0.783390 3.958352
0.69520 10.00515 6.06580 -1.903698 9.146453 -4.252822
7.94230 2.10959 6.68465 -3.106187 -4.438042 -0.178921
6.43530 7.56884 3.05079 1.413402 9.417752 4.278796
7.87955 13.91883 4.89463 -0.732455 0.494349 1.939707
5.59044 10.00175 5.97112 -2.531412 6.396088 -2.041109
10.29426 3.13879 0.16131 5.222731 -1.920230 3.318561
12.77633 2.08048 6.67569 -3.227339 -5.129500 1.805549
13.61223 9.25358 2.37164 2.059557 -7.186366 -3.079486
13.66467 6.49542 11.01014 -7.627336 0.510555 4.312125
11.10294 12.44932 2.99979 2.219715 9.894135 3.835389
3.64626 1.09888 3.08950 -1.563086 -2.256206 -2.881381
3.82128 5.96468 10.28577 -0.831027 -1.565521 -2.163582
0.58685 9.18493 6.45893 -1.472443 -8.774492 4.096660
7.83225 3.02134 6.29792 -0.733596 3.788289 -1.574207
6.52024 6.74395 2.65844 1.280232 -8.697564 -4.109022
7.55221 0.27838 4.18466 0.383813 0.764258 -1.053645
5.59062 9.11637 6.34125 -0.195839 -5.904508 2.492101
10.70687 3.70205 13.81482 1.486557 2.041479 -2.646733
12.64422 2.96120 6.28631 -0.995734 5.149116 -2.118064
13.67591 10.12391 2.73515 0.929475 6.919177 2.873496
13.25549 5.89267 10.29754 -1.233609 -1.716263 -2.131939
11.17815 11.60825 2.66065 1.109834 -9.579943 -3.689719
4.97561 1.86659 3.59382 4.211748 0.781963 -0.796412
5.01986 6.78204 10.93580 11.817461 2.726128 -1.338169
1.33947 9.84633 5.26090 0.927665 -0.047186 -1.616999
8.54476 2.20731 7.48746 1.834372 0.178579 2.902814
5.78732 7.42262 3.86838 -0.647826 0.035377 1.353016
8.83668 13.50252 5.15067 1.439617 0.087482 -0.235742
6.19243 9.95732 5.12511 1.014372 0.169839 -1.798817
9.37614 2.96400 14.31840 -6.226676 -1.045481 -1.289832
13.39241 2.19876 7.46722 2.093740 0.282894 2.667431
12.98164 9.34236 1.53755 -0.814686 -0.089921 -1.430688
0.17678 6.67222 10.80439 8.180991 1.624315 -1.792797
10.47518 12.38545 3.82511 -0.989651 0.084014 1.714565
-----------------------------------------------------------------------------------
total drift: 0.041031 -0.000310 0.019440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1771.0114130315 eV
energy without entropy= -1771.0230088422 energy(sigma->0) = -1771.01527830
d Force =-0.4534321E+01[-0.360E+02, 0.269E+02] d Energy =-0.1464779E+01-0.307E+01
d Force =-0.9186535E+03[-0.996E+03,-0.841E+03] d Ewald =-0.9182546E+03-0.399E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 1.464779 1 .order 4.534321 -26.881940 35.950582
(g-gl).g = 0.316E+02 g.g = 0.279E+02 gl.gl = 0.914E+02
g(Force) = 0.279E+02 g(Stress)= 0.000E+00 ortho =-0.259E+00
gamma = 0.34510
trial = 0.96625
opt step = 0.48420 (harmonic = 0.41339) maximal distance =0.08446614
next E = -1779.597907 (d E = -7.12171)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.6347512E+01 (-0.1354230E+03)
number of electron 1151.9999889 magnetization
augmentation part 76.8531577 magnetization
free energy = -0.177735892652E+04 energy without entropy= -0.177737052233E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2828877E+01 (-0.4011076E+01)
number of electron 1151.9999891 magnetization
augmentation part 77.3393470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
0.8470
free energy = -0.178018780374E+04 energy without entropy= -0.178019939955E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.5142079E+00 (-0.1148419E+00)
number of electron 1151.9999892 magnetization
augmentation part 77.1306039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
1.0336 1.6499
free energy = -0.177967359581E+04 energy without entropy= -0.177968519162E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1951095E+00 (-0.8612723E-01)
number of electron 1151.9999892 magnetization
augmentation part 76.9641421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
1.9608 1.0263 1.0263
free energy = -0.177947848631E+04 energy without entropy= -0.177949008212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5187034E-03 (-0.2387149E-01)
number of electron 1151.9999892 magnetization
augmentation part 77.0396079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
2.3852 1.0746 1.0746 0.7182
free energy = -0.177947796760E+04 energy without entropy= -0.177948956341E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1005649E-02 (-0.4973440E-02)
number of electron 1151.9999892 magnetization
augmentation part 77.0282518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
2.4296 1.0930 1.0930 0.9373 0.9373
free energy = -0.177947696195E+04 energy without entropy= -0.177948855777E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2571345E-02 (-0.4241136E-03)
number of electron 1151.9999892 magnetization
augmentation part 77.0424163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
2.5791 1.5910 1.0665 1.0665 1.1747 0.7887
free energy = -0.177947439061E+04 energy without entropy= -0.177948598642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1190952E-02 (-0.4771538E-03)
number of electron 1151.9999892 magnetization
augmentation part 77.0358996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
2.7378 1.8298 1.5066 0.9857 0.9857 0.8831 0.8831
free energy = -0.177947319966E+04 energy without entropy= -0.177948479547E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.5455856E-03 (-0.1821537E-03)
number of electron 1151.9999892 magnetization
augmentation part 77.0331455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
2.7942 1.9291 1.3598 1.0094 1.0094 0.9428 0.9428 0.7556
free energy = -0.177947265407E+04 energy without entropy= -0.177948424988E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1569472E-04 (-0.8213265E-04)
number of electron 1151.9999892 magnetization
augmentation part 77.0355700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.8261 2.0568 1.3075 0.9638 0.9638 0.9397 0.9397 0.6976 0.6976
free energy = -0.177947263838E+04 energy without entropy= -0.177948423419E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.5437505E-04 (-0.3523655E-05)
number of electron 1151.9999892 magnetization
augmentation part 77.0356215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
3.2316 2.4479 1.6823 1.4973 1.0298 1.0298 0.8908 0.8908 0.9119 0.9119
free energy = -0.177947258400E+04 energy without entropy= -0.177948417981E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.4159746E-04 (-0.1041345E-04)
number of electron 1151.9999892 magnetization
augmentation part 77.0357127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
3.9143 2.6104 2.0000 1.0165 1.0165 1.3465 1.0207 1.0207 0.8383 0.9858
0.9858
free energy = -0.177947254241E+04 energy without entropy= -0.177948413822E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2386747E-05 (-0.9161180E-05)
number of electron 1151.9999892 magnetization
augmentation part 77.0357127 magnetization
free energy = -0.177947254479E+04 energy without entropy= -0.177948414060E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
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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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14704.98905-13347.60053-13335.73239 182.30240 81.55733 -174.94582
Hartree 8249.97683 9191.89144 8746.38295 62.27262 32.94136 -79.13614
E(xc) -5272.67606 -5271.64211 -5271.65518 0.70126 0.19247 -0.18831
Local -10317.05458-12583.74141-12107.78142 -221.42153 -108.65046 247.22670
n-local -1066.83547 -1073.36082 -1052.02638 -3.34261 0.82186 -2.97993
augment 553.20353 555.90065 550.92287 -0.84781 -0.30634 1.00702
Kinetic 20949.65421 20967.26983 20877.44203 -14.88088 -10.65276 15.34595
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -71.5210368 -24.0833930 -55.2479516 4.7834671 -4.0965396 6.3294742
in kB -38.5360970 -12.9763215 -29.7680307 2.5773697 -2.2072477 3.4103705
external PRESSURE = -27.0934830 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.638E+01 -.276E+01 0.169E+02 -.144E-11 0.101E-11 0.256E-12 0.645E+01 0.274E+01 -.169E+02 -.101E-02 0.964E-02 -.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.58877 1.48340 0.07281 -0.299392 -0.654712 -0.533176
3.92090 0.79867 5.42416 -0.285259 0.266421 0.834564
0.79422 3.93042 1.77643 0.375476 -1.233599 0.712174
3.15134 3.33315 3.63169 0.508430 0.132448 0.107929
1.52657 1.47304 7.25649 1.333446 -1.289480 -0.698615
3.97355 0.89058 12.62384 -0.547069 0.303392 0.284216
0.80968 3.84696 9.07702 0.636462 -0.956727 -0.162844
3.20445 3.26392 10.88506 0.031599 0.286172 0.127627
1.59434 6.25594 0.06113 0.001870 0.036945 -0.951001
3.94316 5.67870 5.46252 -0.419501 -0.884056 0.668026
0.90088 8.70796 1.73328 0.252113 -0.227936 0.564522
3.21114 8.03256 3.65100 -1.071292 1.023382 -0.556021
1.55646 6.23900 7.31158 -0.528881 -0.089485 -0.274255
3.96439 5.63414 12.64882 0.156110 0.462451 -0.349579
0.76315 8.71182 9.05216 0.169457 0.765787 0.696703
3.21341 8.18787 10.84306 0.706798 -0.010326 -0.446817
1.64223 11.08237 0.01911 -0.123518 -0.599864 -0.196089
3.86243 10.42523 5.40317 0.529450 1.148146 0.856814
0.82548 13.46696 1.79502 -0.468521 -0.407987 0.223044
3.12237 12.84048 3.66086 0.175704 -0.953822 0.643032
1.53458 11.08454 7.30753 0.394139 0.423391 -0.522433
4.03370 10.54832 12.59989 -0.958154 -0.194553 -0.155369
0.78330 13.49051 9.07313 0.360995 -0.854608 -0.428838
3.21283 12.89961 10.84366 -0.110581 0.438073 -0.251283
6.31765 1.42209 0.10433 -0.272176 -0.285471 -0.409907
8.79143 1.08773 5.41433 0.969645 0.393972 0.348463
5.58313 3.85895 1.82129 0.113032 0.087078 -0.529850
8.04851 3.47481 3.59755 0.507994 -0.441315 -0.577440
6.27310 1.48949 7.26856 -0.040171 -0.212703 -0.162845
8.74859 0.90347 12.64696 -0.061607 -0.316305 -0.522185
5.57275 3.85660 9.03929 0.189499 -1.223556 -0.371403
7.96711 3.32848 10.91042 0.217985 0.778876 -0.406159
6.35332 6.27817 0.04873 -0.512161 -0.079279 -1.202977
8.79395 5.80507 5.44182 -0.112365 0.735842 0.139094
5.57617 8.66494 1.80800 0.248283 -0.417006 -0.037421
8.11682 8.12961 3.65457 0.214450 -0.004989 -0.217770
6.35569 6.26424 7.27826 -0.293084 -0.494791 0.033338
8.75007 5.76301 12.61444 -0.541183 0.879636 -0.159307
5.59952 8.72032 9.02352 0.139636 0.764753 0.269613
8.02189 8.17717 10.86689 0.264946 0.363123 -0.034951
6.39793 11.07562 0.02958 -0.081529 -0.934602 0.434007
8.74778 10.54844 5.44150 -0.307067 0.334318 0.029173
5.51928 13.39400 1.79912 0.574286 -1.150606 0.244335
7.93211 12.78950 3.47821 -0.469061 0.684012 -0.581693
6.37179 11.10855 7.23960 -0.672129 -0.242094 -0.156439
8.78790 10.54994 12.61595 -0.231617 0.334722 -0.051016
5.57531 13.46739 9.04577 0.460638 -0.427342 -0.699668
7.97292 12.92322 10.86259 0.530292 0.128200 -0.237474
11.18097 1.48738 0.01089 -0.418360 -0.558980 -0.054808
13.54467 1.03372 5.39775 0.001592 -0.170271 -0.157186
10.40068 4.03350 1.76048 0.139408 -0.349278 0.778045
12.81058 3.43739 3.59930 -0.513016 -0.665405 -1.055523
11.12382 1.56218 7.38395 -0.034868 -1.545800 -1.146381
13.59641 0.83382 12.64339 -0.383010 -0.001272 0.399528
10.38565 3.92500 9.13532 -0.200872 -0.376748 0.217564
12.77514 3.22794 10.92444 0.267430 -0.097378 -0.124580
11.17404 6.35763 0.02252 0.121285 0.638072 -0.136007
13.51316 5.79340 5.45930 0.184341 1.057872 -0.326638
10.42110 8.72581 1.74972 -0.542615 -0.952761 0.366487
12.75746 8.19733 3.63191 -0.050696 0.464894 0.106510
11.13392 6.29942 7.32913 -0.501253 -0.093536 -0.044990
13.57910 5.61350 12.65051 -0.394684 0.624133 -0.114388
10.36699 8.72458 9.04179 0.177982 -0.789524 0.858630
12.73959 8.13118 10.85677 0.675096 -0.066432 -0.551501
11.22855 11.10367 14.32915 -0.732792 0.364519 -1.281924
13.41558 10.57596 5.41280 0.228905 0.159038 0.846086
10.33122 13.46267 1.68659 -0.509627 0.255841 0.023090
12.78477 13.00086 3.62060 0.190576 0.855736 0.608573
11.07872 11.11862 7.30776 0.476435 -0.274836 -0.234663
13.64902 10.47965 12.58210 -0.797702 -0.057486 0.077095
10.36630 13.47520 9.08313 0.427045 -0.223392 0.612119
12.78790 12.86176 10.88071 0.351908 0.332648 -0.493846
1.52266 0.48882 1.37153 0.172495 0.188190 0.072535
0.89292 2.88207 0.51610 0.002072 0.198566 -0.121807
3.22806 4.25897 5.02589 0.493984 -0.085776 -0.480511
4.09447 4.09151 2.48852 1.102249 0.177991 -0.928135
1.63530 3.21832 2.99593 1.000309 0.311437 0.764802
3.05299 1.60685 6.59796 -1.110689 -0.543271 0.375985
0.66099 0.75008 6.06640 -0.599254 0.277936 -0.830290
1.46684 0.49491 8.58234 -0.190735 0.640793 -0.049369
3.91744 1.87792 11.32987 -0.046612 -0.088431 -0.277464
0.96598 2.90798 7.72249 -0.245247 0.834587 0.461255
3.25280 4.21909 12.21513 -0.085860 -0.169402 0.174413
4.06134 3.94187 9.67717 0.908392 0.304605 -0.723175
1.69747 3.12000 10.24088 0.635898 0.251673 0.846484
3.08643 1.61675 13.79692 -0.860751 -0.068907 0.917097
0.71688 0.71950 13.28156 -0.535511 0.163834 -0.732891
1.53073 5.28635 1.34930 0.178217 0.259890 0.388612
3.83802 6.60787 4.14352 -0.037163 0.603203 -0.620080
0.93030 7.67781 0.44837 -0.031712 0.301716 0.110726
3.19560 9.00440 4.98354 -0.522726 -1.078988 -0.626422
4.07503 8.81962 2.50294 0.769550 -0.111572 -0.846152
1.70766 7.88507 2.94134 1.032796 0.383128 0.723526
3.04942 6.38533 6.63684 -1.004950 0.013109 1.105250
0.63442 5.55057 6.13100 -1.196454 0.338861 -0.728660
1.47498 5.27646 8.63513 -0.278219 -0.359336 0.293926
0.84566 7.62089 7.83890 0.272503 -0.187738 -0.728215
3.32235 9.12604 12.18509 0.315173 0.052145 -0.008546
4.08991 8.93848 9.65577 1.340965 0.106961 -1.033281
1.70716 8.05857 10.20404 0.617506 -0.016394 1.230035
3.09692 6.42766 13.80044 -0.806677 -0.382240 0.532436
0.70733 5.50525 13.28723 -0.672090 -0.121700 -0.430147
1.68364 10.07560 1.29309 0.304488 -0.064765 -0.007517
3.78366 11.40116 4.08841 -0.498512 0.275280 -0.273830
0.91815 12.45396 0.50308 -0.076391 0.329528 -0.076006
3.18586 13.75437 5.01289 0.189353 0.272723 0.107720
4.02089 13.43797 2.45573 1.096605 0.581030 -1.401229
1.63691 12.71895 2.98625 0.753152 0.109113 0.996936
3.05673 11.23710 6.62001 -0.458788 -0.460534 0.623478
1.49137 10.13562 8.64281 -0.531255 -0.798265 0.564870
3.92170 11.50602 11.27870 0.069647 -0.117769 -0.107342
0.83158 12.52103 7.75443 0.368219 -0.850831 -0.477710
3.29346 13.87572 12.15333 -0.033158 -0.077223 0.266881
4.08746 13.64366 9.68828 0.736019 -0.071235 -0.776944
1.70623 12.75174 10.19656 1.097780 0.095997 1.272525
3.12061 11.26074 13.74238 -0.525691 0.285981 0.806670
0.76051 10.33983 13.22037 -0.646740 0.222045 -0.683192
6.19214 0.45370 1.42813 -0.244515 0.138549 -0.006195
8.83425 2.11606 4.03687 -0.339226 -0.941513 0.823725
5.64200 2.84088 0.52821 0.020429 0.011025 0.170458
8.04665 4.48894 4.85481 -0.221453 0.047835 0.801697
8.90480 4.20448 2.44710 1.064267 0.327782 -1.168876
6.56944 3.18171 2.93390 0.606696 0.221756 1.090647
5.41723 0.68736 6.11383 -0.571096 0.306200 -0.466660
6.26800 0.47720 8.56741 -0.028689 0.223086 0.245600
8.65294 1.93985 11.35815 0.067958 -0.628792 0.402287
5.50911 2.86376 7.72708 -0.303618 0.657361 0.765745
8.06657 4.33626 12.20604 0.194852 0.041495 0.287891
8.87349 4.08132 9.76982 1.147582 -0.040263 -0.979279
6.48920 3.16146 10.21948 0.595279 0.271333 0.687139
7.81161 1.56755 13.80767 -0.749442 -0.021347 1.251442
5.44966 0.71922 13.29109 -0.514288 0.023516 -0.666544
6.30417 5.22600 1.27101 -0.155506 -0.478251 1.239582
8.90563 6.78486 4.15116 0.425881 -0.061378 0.191700
5.63808 7.68246 0.46857 0.120951 0.009983 -0.157201
8.18762 9.10727 4.96998 -0.080599 -0.139677 0.242405
8.93593 8.91198 2.44145 0.443756 -0.384948 -0.610430
7.83435 6.50087 6.59347 -0.841448 -0.337432 0.720479
5.46073 5.53969 6.10429 -1.065178 0.308235 -0.927979
6.29070 5.25013 8.57847 -0.098732 0.116493 -0.098775
8.64674 6.73660 11.29558 -0.193097 -0.102606 -0.062295
5.62176 7.62676 7.79590 0.155792 0.048012 -0.294057
8.10261 9.14304 12.19008 -0.147580 -0.452114 -0.131539
8.89212 8.90523 9.70462 0.706246 0.067754 -0.976881
6.56317 8.04316 10.14639 0.380578 -0.144738 1.258889
7.85650 6.47484 13.78662 -0.780750 -0.232267 0.874749
5.46857 5.49458 13.29718 -0.564809 0.064801 -0.590780
6.30265 10.06666 1.33759 -0.299469 -0.280045 0.142065
8.61401 11.42004 4.04060 0.332914 -0.251402 0.060835
5.67321 12.44347 0.47644 -0.241487 0.681973 -0.282506
8.72891 13.51874 2.18178 0.572983 -0.538695 -0.207751
6.40151 12.60421 2.92435 0.594667 0.082918 0.374046
7.86453 11.33117 6.57170 -0.112216 -0.042692 0.800577
6.32338 10.12899 8.56575 -0.290890 -0.703565 0.491039
8.68310 11.52782 11.31812 -0.222541 0.130257 -0.398891
5.61125 12.48526 7.72552 0.353983 -0.350989 -0.123010
8.03617 13.87908 12.17393 0.191444 0.709865 0.567550
8.89032 13.68291 9.74172 0.631380 -0.216740 -0.801035
6.50219 12.74993 10.18470 0.556120 0.035788 0.946397
7.91033 11.25077 13.80433 -0.852333 -0.123313 0.924696
5.50857 10.35513 13.25039 -0.464720 0.090176 -1.060264
11.01467 0.55615 1.37271 -0.353193 -0.195331 -0.126460
13.46460 1.99699 4.05099 -0.087145 0.777996 -0.397454
12.78752 4.46748 4.85881 0.269004 -0.091837 0.623044
13.69274 4.15490 2.41968 0.492703 -0.163598 -0.748739
11.29487 3.26569 2.92666 1.128054 0.385812 0.536752
10.29755 0.75460 6.15530 -1.152144 0.843172 -0.743674
11.05801 0.48850 8.64812 0.140810 0.892241 -0.286969
13.48248 1.81667 11.35561 -0.324317 0.514062 -0.712838
10.41267 2.94331 7.83427 -0.537699 0.528603 0.367391
12.84359 4.18045 12.25656 0.126957 0.018719 0.227723
13.65528 3.85390 9.67639 0.873605 0.110962 -0.747412
11.25292 3.14717 10.28725 1.112362 0.230717 0.966817
12.73435 1.53999 13.82655 -1.375780 -0.015680 1.096466
10.27963 0.71067 13.23488 -1.252955 -0.007102 -1.125831
11.10787 5.45495 1.36058 -0.077418 -0.175985 0.457717
13.50256 6.82156 4.16572 -0.228298 0.287084 0.103990
10.46987 7.77815 0.42335 0.224131 -0.175447 -0.178076
12.66060 9.20012 4.94499 -0.528560 -0.249390 -0.227878
11.27817 7.96814 2.91122 0.777038 0.027766 0.883797
12.60932 6.49508 6.63886 -0.496295 -0.415899 0.749759
10.23395 5.55892 6.18614 -0.883892 -0.075142 -0.828015
11.08730 5.31492 8.64293 0.066633 -0.025901 0.257535
10.42135 7.69256 7.78567 0.207190 -0.267989 -0.519962
12.89779 9.06955 12.19694 0.375149 0.021358 0.094587
13.62062 8.88693 9.67782 1.310880 0.228696 -1.280928
11.21284 8.01367 10.25015 1.031288 0.179711 0.886082
12.70429 6.43901 13.80455 -0.600219 -0.472168 0.190175
10.28577 5.75012 13.18510 -0.917454 -0.519522 -0.988806
11.06342 10.11415 1.21497 0.014386 0.087546 0.932789
13.49811 11.65196 4.18333 0.409658 -0.490589 0.020866
10.55190 12.55201 0.32950 0.498391 -0.532084 -0.376721
12.80427 14.03144 4.93168 0.211043 -0.080237 -0.431313
13.69271 13.71336 2.42447 0.524376 -0.655120 -0.615607
12.55082 11.35464 6.61079 -0.480880 -0.570199 0.511469
10.21685 10.38002 6.13693 -0.852266 0.287460 -0.987343
11.06485 10.09556 8.59408 0.159977 0.852834 -0.382693
13.49327 11.44279 11.27541 -0.073512 0.161046 -0.267217
10.38544 12.50873 7.78121 -0.012303 -0.357453 -0.363747
12.88668 13.80938 12.20497 0.248599 0.148105 0.320909
13.67517 13.61388 9.72371 0.540327 0.044975 -0.611063
11.28828 12.74358 10.23489 0.614400 0.019207 0.709849
12.76666 11.19255 13.75899 -1.294228 0.052440 1.170492
10.30569 10.37257 13.17335 -0.180611 0.412816 -0.509816
4.00255 1.69687 3.83843 -0.954911 1.144668 0.915566
4.08872 6.57420 11.07411 -2.162656 0.531177 1.224750
0.69989 10.06666 6.05506 -1.627274 1.594316 -0.940467
7.93687 2.07751 6.66840 -1.827769 -1.458250 0.152194
6.42988 7.63000 3.06440 1.283294 1.521074 0.822400
7.85666 13.91233 4.90757 -0.033478 0.391231 0.904842
5.58316 10.03870 5.97141 -1.505800 1.554431 -0.597114
10.32980 3.11448 0.18903 1.331968 -0.786341 1.029613
12.75678 2.04464 6.67123 -1.691101 -1.262143 0.838104
13.61527 9.21247 2.36339 1.186378 -1.663970 -0.773513
13.61943 6.50802 11.04360 -1.806452 0.514188 1.339380
11.11245 12.51526 3.00812 1.611424 1.546895 0.729624
3.65449 1.07250 3.05709 -0.754334 -0.713004 -0.884805
3.84104 5.94491 10.25407 -0.629156 -0.650742 -0.802890
0.59538 9.10785 6.48349 -0.551643 -1.232393 0.678500
7.85050 3.06167 6.28367 -0.552261 1.101429 -0.419694
6.51003 6.65986 2.63056 0.525585 -0.885136 -0.556986
7.53448 0.28542 4.18198 0.423981 0.254566 -0.568638
5.61027 9.04974 6.35669 -0.312794 -1.001085 0.562313
10.69462 3.72254 13.78227 0.791918 0.785665 -0.851303
12.66117 3.02578 6.26775 -0.537966 0.890073 -0.422376
13.65963 10.19911 2.75647 0.538895 1.028275 0.566016
13.26965 5.87151 10.26681 -0.736960 -0.637534 -0.709772
11.16359 11.52626 2.64220 0.462649 -1.293726 -0.593442
5.01872 1.85839 3.56472 1.148162 0.366844 0.043606
5.09304 6.77894 10.90586 2.141456 0.665568 -0.075117
1.36666 9.81718 5.25090 0.205698 0.328030 -0.781759
8.56858 2.22649 7.49880 0.666595 -0.129453 1.276088
5.76089 7.39351 3.87793 -0.072076 0.373566 0.674131
8.83062 13.48222 5.16243 0.807764 0.373350 -0.275420
6.21722 9.93393 5.11814 0.337179 0.355090 -0.943711
9.32418 2.97698 14.28686 -1.557370 -0.498085 -0.089681
13.41425 2.22051 7.47809 0.810599 -0.094932 1.144083
12.95608 9.36701 1.52518 -0.154352 -0.333600 -0.612342
0.23581 6.66372 10.77098 1.885797 0.605291 -0.202272
10.45246 12.35759 3.82833 -0.399970 0.355066 1.029364
-----------------------------------------------------------------------------------
total drift: 0.061734 -0.014715 -0.044282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1779.4725447922 eV
energy without entropy= -1779.4841406029 energy(sigma->0) = -1779.47641006
d Force = 0.8973673E+01[ 0.121E-01, 0.179E+02] d Energy = 0.8461132E+01 0.513E+00
d Force = 0.4774472E+03[ 0.458E+03, 0.497E+03] d Ewald = 0.4773139E+03 0.133E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1089942E+01 (-0.2533273E+03)
number of electron 1152.0000028 magnetization
augmentation part 77.1611697 magnetization
free energy = -0.177838260085E+04 energy without entropy= -0.177839419666E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5439675E+01 (-0.6876779E+01)
number of electron 1152.0000020 magnetization
augmentation part 77.5318875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8911
0.8911
free energy = -0.178382227629E+04 energy without entropy= -0.178383387210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.8827956E+00 (-0.1881879E+00)
number of electron 1152.0000021 magnetization
augmentation part 77.2145626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
1.0695 1.5692
free energy = -0.178293948069E+04 energy without entropy= -0.178295107650E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3292694E+00 (-0.1406588E+00)
number of electron 1152.0000021 magnetization
augmentation part 77.1360730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
1.6325 1.1744 0.8777
free energy = -0.178261021125E+04 energy without entropy= -0.178262180706E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.4174872E-03 (-0.3509247E-01)
number of electron 1152.0000021 magnetization
augmentation part 77.1319056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
1.9192 1.0326 1.0326 0.6995
free energy = -0.178260979377E+04 energy without entropy= -0.178262138958E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4682991E-02 (-0.7803514E-02)
number of electron 1152.0000021 magnetization
augmentation part 77.1267355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.1165 1.1484 1.0158 0.9305 0.9305
free energy = -0.178260511078E+04 energy without entropy= -0.178261670659E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4154059E-02 (-0.3909036E-03)
number of electron 1152.0000021 magnetization
augmentation part 77.1340499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
2.6045 1.6241 1.1529 0.8394 0.9930 0.9930
free energy = -0.178260095672E+04 energy without entropy= -0.178261255253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.3101276E-02 (-0.6223764E-03)
number of electron 1152.0000021 magnetization
augmentation part 77.1354752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
2.7829 1.8441 1.4284 0.9636 0.9636 0.8966 0.8966
free energy = -0.178259785544E+04 energy without entropy= -0.178260945125E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6424452E-03 (-0.4770335E-03)
number of electron 1152.0000021 magnetization
augmentation part 77.1327675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.7823 1.8665 1.4317 0.9623 0.9623 0.9030 0.9030 0.5296
free energy = -0.178259721300E+04 energy without entropy= -0.178260880881E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.7689543E-04 (-0.1642525E-03)
number of electron 1152.0000021 magnetization
augmentation part 77.1345101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
2.7909 1.9387 1.4060 0.9569 0.9569 0.9127 0.9127 0.4153 0.4153
free energy = -0.178259728989E+04 energy without entropy= -0.178260888570E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.5351164E-04 (-0.3574103E-05)
number of electron 1152.0000021 magnetization
augmentation part 77.1343593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
3.6743 2.4233 1.8767 0.9930 0.9930 1.2136 1.0198 0.8741 0.9115 0.9115
free energy = -0.178259723638E+04 energy without entropy= -0.178260883219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.9622565E-04 (-0.5394220E-04)
number of electron 1152.0000021 magnetization
augmentation part 77.1346942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
4.2186 2.5389 1.8941 1.3059 0.8995 0.8995 0.9154 0.9154 0.9459 0.9459
0.7298
free energy = -0.178259714015E+04 energy without entropy= -0.178260873597E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1496082E-06 (-0.1453935E-04)
number of electron 1152.0000021 magnetization
augmentation part 77.1347134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
4.2121 2.5589 1.8672 1.3608 0.8661 0.8661 0.9274 0.9274 0.9395 0.9395
0.6624 0.3764
free energy = -0.178259714030E+04 energy without entropy= -0.178260873611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.4373200E-05 (-0.2260644E-05)
number of electron 1152.0000021 magnetization
augmentation part 77.1347134 magnetization
free energy = -0.178259713593E+04 energy without entropy= -0.178260873174E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0708 2 -86.8757 3 -86.9273 4 -86.7998 5 -87.0736
6 -86.9932 7 -86.7987 8 -86.9304 9 -86.9425 10 -86.9751
11 -86.7188 12 -86.6612 13 -86.9038 14 -86.6564 15 -86.8975
16 -86.6098 17 -86.9495 18 -86.8086 19 -87.0639 20 -87.0725
21 -86.8378 22 -87.0337 23 -87.3632 24 -87.0271 25 -86.9108
26 -86.6449 27 -86.7654 28 -86.9011 29 -86.7099 30 -86.9525
31 -86.8334 32 -87.0772 33 -86.9762 34 -86.8217 35 -86.5521
36 -86.7264 37 -86.9163 38 -86.9822 39 -86.8996 40 -87.0177
41 -87.2092 42 -86.8882 43 -86.9512 44 -86.9573 45 -86.7166
46 -87.2572 47 -87.2694 48 -87.1322 49 -86.8232 50 -86.7132
51 -86.6712 52 -86.9349 53 -86.9415 54 -87.2007 55 -86.7779
56 -86.9155 57 -86.9568 58 -86.8952 59 -86.9553 60 -86.4686
61 -86.9115 62 -86.6386 63 -87.1236 64 -86.7821 65 -86.8642
66 -86.5753 67 -86.8061 68 -86.8526 69 -87.0963 70 -87.2359
71 -87.3212 72 -87.2383 73 -72.8742 74 -72.9649 75 -72.9259
76 -72.7666 77 -72.9367 78 -73.2784 79 -72.8661 80 -72.8768
81 -72.8840 82 -72.7942 83 -72.8041 84 -72.8686 85 -72.7756
86 -72.9858 87 -73.1563 88 -72.6255 89 -72.4759 90 -72.7299
91 -72.5246 92 -72.5414 93 -72.9836 94 -72.8250 95 -72.7106
96 -72.5926 97 -72.9190 98 -72.8043 99 -72.8588 100 -72.6712
101 -72.9261 102 -72.8624 103 -72.7150 104 -72.9316 105 -72.8138
106 -72.9160 107 -73.0409 108 -72.8839 109 -73.0638 110 -72.7482
111 -72.8789 112 -73.1193 113 -72.8546 114 -73.0268 115 -73.2571
116 -72.9031 117 -73.1189 118 -72.7035 119 -72.5072 120 -72.5533
121 -72.7487 122 -72.8420 123 -72.8411 124 -72.8796 125 -72.8416
126 -72.7362 127 -72.8935 128 -72.8725 129 -72.8513 130 -72.9271
131 -73.0652 132 -72.8246 133 -72.8032 134 -72.6767 135 -72.7399
136 -72.6868 137 -73.0457 138 -72.8314 139 -72.7728 140 -72.6551
141 -72.7532 142 -72.8514 143 -73.0233 144 -73.0161 145 -72.9481
146 -72.9251 147 -72.8782 148 -72.9192 149 -72.9209 150 -72.8491
151 -72.8165 152 -73.0842 153 -72.6873 154 -72.8127 155 -73.1543
156 -73.0929 157 -72.7683 158 -73.2339 159 -73.1310 160 -73.2382
161 -72.9660 162 -72.9184 163 -72.7031 164 -72.7095 165 -72.8091
166 -73.0822 167 -73.1617 168 -72.9780 169 -72.9359 170 -72.8156
171 -72.6911 172 -72.9427 173 -72.7294 174 -72.9503 175 -73.0340
176 -72.5612 177 -72.7456 178 -72.6299 179 -72.4365 180 -72.5932
181 -72.8014 182 -72.7894 183 -72.7029 184 -72.9978 185 -72.9156
186 -72.9580 187 -72.9973 188 -72.9946 189 -73.0748 190 -72.9355
191 -72.6326 192 -72.8070 193 -73.0164 194 -73.0574 195 -73.1151
196 -72.9553 197 -72.9619 198 -73.0604 199 -73.0767 200 -73.0858
201 -73.2034 202 -73.3206 203 -72.9432 204 -73.0017 205 -50.2494
206 -50.0820 207 -50.0962 208 -49.9889 209 -50.0873 210 -50.3209
211 -50.2741 212 -50.2639 213 -50.1890 214 -50.1643 215 -50.1593
216 -50.2562 217 -34.3562 218 -34.2689 219 -34.5675 220 -34.1343
221 -34.6188 222 -36.1364 223 -34.5303 224 -34.4086 225 -34.5038
226 -34.4506 227 -34.3540 228 -34.6697 229 -34.4684 230 -34.2780
231 -34.4503 232 -34.1816 233 -34.3879 234 -36.2357 235 -34.5744
236 -34.4260 237 -34.4697 238 -34.5747 239 -34.2294 240 -34.5628
E-fermi : 2.5474 XC(G=0): -8.8863 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7056 2.00000
2 -18.5201 2.00000
3 -18.4864 2.00000
4 -18.4294 2.00000
5 -18.4070 2.00000
6 -18.3880 2.00000
7 -18.3577 2.00000
8 -18.3081 2.00000
9 -18.2626 2.00000
10 -18.2522 2.00000
11 -18.2262 2.00000
12 -18.2090 2.00000
13 -18.1961 2.00000
14 -18.1718 2.00000
15 -18.1581 2.00000
16 -18.1487 2.00000
17 -18.1125 2.00000
18 -18.0799 2.00000
19 -18.0563 2.00000
20 -18.0343 2.00000
21 -18.0217 2.00000
22 -17.9876 2.00000
23 -17.9598 2.00000
24 -17.9428 2.00000
25 -17.9216 2.00000
26 -17.9015 2.00000
27 -17.8715 2.00000
28 -17.8465 2.00000
29 -17.7977 2.00000
30 -17.7929 2.00000
31 -17.7753 2.00000
32 -17.7241 2.00000
33 -17.7024 2.00000
34 -17.6736 2.00000
35 -17.6348 2.00000
36 -17.6266 2.00000
37 -17.6091 2.00000
38 -17.5829 2.00000
39 -17.5402 2.00000
40 -17.4990 2.00000
41 -17.4741 2.00000
42 -17.4432 2.00000
43 -17.3860 2.00000
44 -17.3715 2.00000
45 -17.3333 2.00000
46 -17.3080 2.00000
47 -17.2960 2.00000
48 -17.2867 2.00000
49 -17.2576 2.00000
50 -17.2177 2.00000
51 -17.2107 2.00000
52 -17.1958 2.00000
53 -17.1581 2.00000
54 -17.1403 2.00000
55 -17.1137 2.00000
56 -17.1006 2.00000
57 -17.0938 2.00000
58 -17.0705 2.00000
59 -17.0545 2.00000
60 -17.0323 2.00000
61 -17.0161 2.00000
62 -16.9899 2.00000
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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
18.830 26.274 0.003 -0.001 0.001 0.006 -0.003 0.002
26.274 36.665 0.005 -0.002 0.001 0.009 -0.004 0.003
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0.002 0.003 0.001 0.001 7.881 0.001 0.001 14.703
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -13987.92441-13842.92144-13349.40260 151.08359 139.79796 -164.77111
Hartree 8535.61528 9066.91940 8748.18231 51.93050 33.39999 -80.51749
E(xc) -5282.01075 -5277.76122 -5277.77843 0.68771 -0.00356 -0.25863
Local -11288.19147-12021.50180-12098.23963 -185.18900 -158.33326 239.14390
n-local -998.65506 -1077.89448 -1032.73770 -2.69870 5.46604 -1.38786
augment 550.65973 557.45990 547.86438 -0.63994 -0.66755 0.85916
Kinetic 20979.61340 21032.02977 20859.79372 -15.84999 -14.22738 13.22193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 46.3062844 -26.4703174 -65.1183819 -0.6758243 5.4322323 6.2898861
in kB 24.9501901 -14.2624151 -35.0862962 -0.3641394 2.9269294 3.3890401
external PRESSURE = -8.1328404 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.133E+02 0.248E+01 0.371E+02 0.160E+02 -.278E+01 -.410E+02 -.329E+01 0.713E+00 0.400E+01 -.316E-04 -.127E-05 0.291E-03
0.356E+02 -.303E+01 0.203E+01 -.402E+02 0.248E+01 -.295E+01 0.499E+01 0.620E+00 0.139E+01 -.396E-03 0.789E-04 -.156E-03
-.122E+02 -.306E+01 -.280E+02 0.153E+02 0.381E+01 0.317E+02 -.352E+01 -.106E+01 -.379E+01 -.111E-03 0.125E-03 0.147E-03
0.111E+02 -.423E+01 0.319E+02 -.144E+02 0.491E+01 -.363E+02 0.351E+01 -.100E+01 0.408E+01 -.508E-04 0.405E-04 -.105E-03
-.370E+02 0.400E+01 0.430E+01 0.410E+02 -.339E+01 -.513E+01 -.476E+01 -.690E+00 0.133E+01 0.218E-03 -.759E-04 -.168E-03
0.131E+02 -.275E+01 -.368E+02 -.158E+02 0.225E+01 0.404E+02 0.335E+01 0.877E+00 -.378E+01 0.261E-03 -.241E-03 -.165E-03
-----------------------------------------------------------------------------------------------
-.326E+02 0.452E+00 0.119E+02 -.302E-13 -.440E-13 -.419E-12 0.326E+02 -.419E+00 -.120E+02 -.737E-02 0.188E-02 0.107E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54940 1.45167 0.04943 -0.658043 -0.057303 0.437278
3.89850 0.82706 5.43007 -0.660153 -0.103026 0.425035
0.82926 3.87412 1.79812 1.054822 0.404303 0.187214
3.20086 3.32503 3.60927 1.261498 2.029604 0.141697
1.57626 1.42318 7.20906 -4.753455 0.536260 2.387610
3.91913 0.91166 12.64013 0.023275 0.417363 0.102454
0.84988 3.78332 9.07326 0.671258 1.089099 0.749627
3.24646 3.28920 10.89086 -0.273831 0.048113 -0.938717
1.57922 6.24089 0.02761 -1.514540 -0.284136 0.681191
3.88634 5.64953 5.48161 0.083125 2.754895 0.172652
0.90686 8.70722 1.75550 1.601773 -0.863067 0.051440
3.16636 8.07615 3.60473 4.702360 0.029819 1.738480
1.50583 6.23351 7.30266 -0.903332 -1.354167 0.486589
3.94660 5.66789 12.61794 -0.792439 -0.704696 0.853174
0.77701 8.72919 9.06438 2.644415 -2.081636 0.082105
3.27925 8.18801 10.81907 -0.204913 1.112011 -0.702475
1.61509 11.05002 0.00331 -0.912459 0.280742 0.435305
3.88191 10.46108 5.44849 -2.003708 -0.714328 -1.553308
0.82136 13.44620 1.81388 2.091803 -0.395096 -0.682624
3.15779 12.82725 3.66533 0.455398 1.061310 -0.726765
1.52574 11.06752 7.26214 -0.377837 -0.884533 1.235155
3.98077 10.56385 12.60138 -0.659026 0.016802 0.124534
0.82475 13.43607 9.06742 0.804362 0.543428 -0.101036
3.22980 12.92742 10.82572 2.036083 0.252910 1.213136
6.30168 1.39068 0.07202 -1.814433 0.275797 1.101551
8.79913 1.07302 5.47737 -2.440464 1.641425 -1.913637
5.60363 3.86053 1.81822 1.606351 -1.194371 -0.710093
8.09569 3.47563 3.57231 -0.149581 0.456500 0.592907
6.26964 1.48611 7.25926 -1.420730 -0.004171 0.500701
8.73429 0.90558 12.65828 -2.729614 1.017024 -0.990570
5.59584 3.78317 9.01678 1.076006 2.731996 2.913294
7.99984 3.36629 10.89779 1.222472 0.191136 0.023790
6.30385 6.25816 0.01180 -0.089003 -0.510382 0.972232
8.76864 5.84727 5.44133 -1.097339 -0.568860 1.281350
5.62165 8.62137 1.82299 -0.490535 -0.243748 -0.279946
8.12182 8.12820 3.64138 1.629788 0.250767 0.743478
6.31955 6.24270 7.27943 -1.077241 -0.751115 0.002604
8.71859 5.80467 12.62285 -1.195774 0.181414 -0.440505
5.62730 8.73739 9.03907 1.973920 -1.868258 -0.463661
8.04358 8.21572 10.85676 0.852919 -0.945107 -0.462630
6.37227 11.02529 0.03295 -1.632691 0.197877 0.459371
8.73225 10.58224 5.45022 -2.032588 -0.381239 -0.815630
5.55136 13.33616 1.80496 1.075637 1.010231 -0.514726
7.91991 12.83431 3.47951 1.702026 -0.508134 0.739538
6.31081 11.07953 7.22037 1.558280 -0.826940 0.407178
8.74611 10.58245 12.61770 -0.328858 -0.624820 0.042129
5.61809 13.43290 9.03056 0.529571 0.120984 0.173010
8.01026 12.93608 10.84103 0.755543 1.125516 1.197680
11.11785 1.47046 -0.01122 -0.354232 -1.138439 -0.089254
13.51637 1.05936 5.40917 0.317190 0.557961 -0.789311
10.43608 3.99674 1.76257 0.657752 0.820020 0.920312
12.79174 3.43176 3.55433 3.442401 1.295627 1.455434
11.12690 1.52438 7.34282 -2.021707 0.183590 0.420841
13.56144 0.84411 12.66144 -1.061959 1.241248 -0.398120
10.40527 3.89190 9.13664 1.750622 0.718821 1.029306
12.82779 3.23848 10.91099 -0.238558 1.298515 -0.456358
11.16780 6.34608 -0.01341 -1.938781 0.063104 1.202454
13.47919 5.84834 5.43429 -0.104121 -0.564022 1.149994
10.41401 8.69934 1.78212 2.007694 -0.811484 -1.084425
12.78820 8.25115 3.61147 -0.312691 -1.147315 0.880423
11.09376 6.28957 7.32123 -0.087203 -1.697750 -0.196521
13.55435 5.65219 12.63107 -1.424684 -0.806614 0.655382
10.40542 8.69169 9.06711 1.089638 -0.199958 -0.693589
12.80592 8.12353 10.82417 0.544370 1.339477 -0.169773
11.17220 11.10375 14.29636 -0.762714 -1.507388 0.397990
13.42453 10.57948 5.45198 -2.055142 -0.133156 -0.815823
10.34246 13.44873 1.70801 -0.269300 -0.508840 -0.899245
12.79173 13.03888 3.63657 1.697726 -0.851006 -0.000744
11.08647 11.10597 7.28745 -2.152024 -0.989920 -0.031675
13.60327 10.49738 12.58887 -1.365366 0.465726 0.586822
10.40257 13.44424 9.11229 1.192595 0.523126 -0.886671
12.82040 12.89087 10.85568 1.105265 0.166856 0.699443
1.51473 0.49094 1.36120 -0.268233 -0.599881 0.410506
0.91177 2.87696 0.52099 0.043668 -0.346965 -0.358076
3.26647 4.28251 5.00895 -0.426901 -2.364447 -1.294223
4.16923 4.08727 2.43517 -1.770515 -0.172036 0.947330
1.70416 3.25350 3.04488 -0.365123 0.065548 -0.113827
2.97152 1.56094 6.63460 4.173393 -0.217012 -2.029503
0.63602 0.77879 6.02421 -0.140841 0.215694 -0.417457
1.43841 0.50957 8.57541 -0.285819 -0.649383 0.056052
3.89639 1.88196 11.32856 0.071240 -0.395792 0.007396
0.97981 2.92888 7.75221 0.653590 -2.598935 -2.147019
3.25928 4.20479 12.21384 0.374984 1.102783 0.835885
4.11193 3.93388 9.64972 -0.196200 0.081909 0.369326
1.73028 3.15325 10.28141 0.723970 -0.063605 0.801783
3.03373 1.59103 13.83924 0.263618 -0.045207 -0.027690
0.67486 0.74865 13.24477 -0.024847 -0.004868 -0.410048
1.52006 5.28714 1.35970 -0.074255 -0.039282 -0.190498
3.82164 6.63780 4.13378 -0.235862 0.215109 0.256137
0.94658 7.69464 0.46384 0.132053 -0.456382 -0.097304
3.18360 8.98826 4.95734 0.193356 1.507169 0.577671
4.11767 8.80310 2.44924 -0.000358 -0.246101 -0.088436
1.78907 7.91329 2.98947 -4.620669 0.447942 -2.461305
2.98356 6.36135 6.69365 0.804293 -0.378515 -0.378105
0.58251 5.58864 6.10348 -0.612241 0.360979 -0.409792
1.44858 5.24865 8.63573 -0.221714 0.166040 -0.065796
0.87542 7.61669 7.82467 -0.245420 1.268240 0.397650
3.34405 9.12296 12.16657 0.299610 0.081569 -0.022581
4.17745 8.93341 9.59841 -1.947675 -0.048720 0.986389
1.74009 8.07870 10.27233 -0.099672 0.351717 -0.092433
3.05826 6.38678 13.82622 0.638640 -0.289957 -0.633442
0.64365 5.50806 13.25809 0.797568 0.297550 0.429825
1.69405 10.06324 1.27873 0.042953 -0.362023 0.359623
3.74150 11.41179 4.08947 0.395508 -1.151059 0.780918
0.93329 12.45380 0.50455 -0.084568 -0.006789 0.074484
3.20333 13.76377 5.01057 0.370251 0.364263 0.199267
4.07394 13.44232 2.39883 -1.015567 -0.221635 0.822401
1.67685 12.74519 3.03319 -0.145606 0.277942 0.072247
3.03351 11.20458 6.65631 0.384754 -0.187509 0.261564
1.45545 10.10204 8.65890 0.600995 1.764086 -1.309347
3.90675 11.51264 11.28282 -0.111053 0.209487 -0.267412
0.86378 12.48274 7.74819 0.205276 -0.272909 -0.212196
3.30793 13.88247 12.15493 -0.250494 -0.328472 -0.050911
4.12454 13.61594 9.65644 0.714379 -0.114704 -0.761840
1.77287 12.78307 10.25493 -1.876965 0.123791 -0.731974
3.07812 11.25899 13.78588 0.794991 -0.017455 -0.431522
0.71470 10.37397 13.18946 -0.174477 0.120278 -0.266922
6.16040 0.45293 1.41559 -0.210780 -0.681786 0.260406
8.80809 2.10189 4.04662 0.132636 -1.201821 1.155234
5.65204 2.82892 0.54384 0.183588 -0.345527 -0.191875
8.05494 4.49316 4.88193 -0.075013 -0.579096 -0.314424
8.95109 4.20797 2.40743 0.406174 -0.106729 -0.308978
6.59032 3.21490 2.97375 0.446685 0.156450 0.556168
5.37282 0.71280 6.10240 0.044163 0.451442 0.216815
6.24977 0.48992 8.57007 -0.064661 -0.294914 0.083848
8.63501 1.93257 11.37417 -0.189568 0.313750 0.030604
5.50358 2.89260 7.78278 0.054847 -3.210216 -3.173179
8.09317 4.35145 12.20603 0.071032 -0.008830 0.077008
8.94154 4.06134 9.72333 -1.262846 -0.153943 0.652183
6.53438 3.19675 10.25338 -0.305496 0.123081 -0.164374
7.76743 1.53996 13.86095 1.473821 -0.174985 -0.271466
5.40959 0.73982 13.26053 -0.403773 -0.015177 -0.590637
6.28489 5.21550 1.30728 0.370216 1.447409 -0.581708
8.92851 6.77921 4.17786 0.003911 1.499595 -1.275004
5.65827 7.67915 0.46675 0.026359 -0.202383 -0.263863
8.20260 9.09895 4.98094 -0.245504 0.175612 -0.176144
8.97710 8.87297 2.40317 -1.952266 -0.380579 0.859107
7.77003 6.46172 6.63352 0.844446 -0.110719 -0.464333
5.41201 5.57411 6.06840 -0.527801 0.184906 -0.209580
6.26798 5.23761 8.56471 -0.273623 -0.661558 0.304975
8.62177 6.73717 11.29894 -0.299063 0.753985 -0.518240
5.64853 7.62413 7.79758 -0.026071 0.842739 0.279632
8.11560 9.12637 12.17206 0.203856 1.113273 0.863361
8.93795 8.89127 9.65990 -0.518031 -0.082557 0.038877
6.58346 8.05441 10.20791 -0.623856 0.266167 0.106578
7.81132 6.44246 13.82289 -0.135126 -0.062201 0.312378
5.43184 5.51116 13.27029 -0.517019 -0.225046 -0.762853
6.26646 10.03844 1.33718 0.130226 0.304746 -0.046324
8.61255 11.41956 4.04034 -0.159299 0.782665 -0.331160
5.67940 12.46989 0.46453 0.465566 -1.355437 -1.043863
8.74388 13.47404 2.17047 0.535453 -0.284951 -0.110482
6.45521 12.61572 2.94266 -1.235501 -0.356341 -0.167749
7.85443 11.31267 6.62328 -0.892373 -0.215814 0.612941
6.29729 10.10073 8.57563 0.512133 1.181486 -0.691926
8.65799 11.53829 11.31554 0.014228 -0.175604 -0.255691
5.64976 12.44897 7.72326 -0.339537 0.772628 0.287874
8.05552 13.90831 12.18234 -0.261277 -0.954613 -0.648254
8.93140 13.64972 9.70528 -0.092644 -0.067276 -0.247056
6.54889 12.77470 10.23393 -0.996908 0.168290 -0.546136
7.86227 11.21795 13.84400 0.408417 -0.191822 0.062070
5.47415 10.38231 13.19991 0.073342 0.180089 -0.235486
10.98907 0.53504 1.35952 -0.434973 0.096393 -0.368085
13.45324 2.02421 4.04292 0.072217 -0.238711 0.280828
12.82517 4.46643 4.87473 0.027882 -0.791587 -0.498058
13.73499 4.12558 2.37719 -0.609127 -0.461174 0.166160
11.37125 3.29787 2.96920 -2.992416 0.022227 -1.562579
10.22185 0.79896 6.09499 2.445341 0.235003 1.193745
11.04487 0.51728 8.63621 -0.192532 -0.659395 0.005192
13.44987 1.84702 11.33810 0.502549 -1.808417 0.855937
10.39736 2.95364 7.86904 0.251409 -2.184752 -1.792642
12.86080 4.17582 12.25500 0.432686 0.711563 0.346433
13.71078 3.83518 9.64742 -0.141003 0.009737 0.010384
11.30861 3.18195 10.33338 0.012873 0.304048 -0.055837
12.67197 1.51424 13.87442 -0.329249 -0.368671 -0.020202
10.19785 0.72076 13.16873 2.198650 0.062809 0.996397
11.09526 5.45582 1.37655 -0.122906 -0.246802 -0.346176
13.47598 6.83606 4.18957 -0.225448 1.765299 -1.394524
10.48472 7.76902 0.42201 0.214914 -0.032771 0.117620
12.63644 9.19339 4.92984 0.146647 1.108786 0.601162
11.31239 7.97744 2.96011 -0.086891 0.271282 -0.114854
12.56915 6.45029 6.67605 0.199344 -0.160174 0.025087
10.18649 5.57878 6.15234 0.165700 -0.010202 0.140668
11.07335 5.30975 8.64668 0.021602 -0.021830 0.068628
10.44976 7.66863 7.77155 -0.387918 1.540078 0.743632
12.92189 9.07211 12.18443 0.333687 -0.258392 -0.397063
13.69976 8.88980 9.61028 -2.128976 -0.135831 0.855316
11.27035 8.04714 10.29533 0.326650 0.219824 0.078604
12.65400 6.40128 13.82848 1.201167 -0.301036 -0.876086
10.22879 5.75269 13.14309 0.875150 -0.150324 0.346374
11.04501 10.11806 1.23487 -0.237221 -0.125358 0.440601
13.51054 11.62737 4.19990 -0.101501 0.744896 -0.189894
10.58854 12.51773 0.31080 -0.772730 1.948025 1.119905
12.84118 14.04612 4.91124 -0.139681 0.086627 0.106799
13.74535 13.66255 2.38960 -1.973308 -0.390476 0.925477
12.50761 11.30934 6.64135 1.693852 -0.187627 -0.596124
10.15461 10.41537 6.08358 2.163131 0.544188 0.881877
11.05057 10.11361 8.57634 -0.052962 -0.456298 0.160198
13.47355 11.46058 11.27634 -0.010625 -0.008638 -0.066287
10.40094 12.48938 7.78217 0.091462 0.349109 0.157484
12.91402 13.81977 12.20070 -0.016835 -0.221725 -0.057287
13.71260 13.59633 9.69342 0.599959 -0.049917 -0.641202
11.33936 12.76553 10.27186 -0.682001 0.069853 -0.072570
12.68633 11.18166 13.81869 1.347855 -0.474189 -0.860624
10.27579 10.40973 13.13006 -0.499077 0.099675 -0.640170
3.97649 1.73163 3.86052 0.251595 -0.611487 -0.686181
4.04599 6.59400 11.10068 0.910422 -0.032645 -1.331758
0.62846 10.09240 6.02278 1.178166 -0.291920 0.010685
7.86380 2.03778 6.68566 1.016190 1.169055 0.874358
6.48736 7.65291 3.08980 -0.090470 0.469509 0.660107
7.87057 13.93310 4.93688 -0.261332 0.174024 0.354780
5.52484 10.07921 5.94616 0.983240 -0.639333 -0.540543
10.36191 3.09775 0.21369 -0.418005 -0.265998 -1.196607
12.69890 2.01566 6.70938 0.845290 0.202418 0.448982
13.66302 9.17015 2.33645 0.087850 0.547198 -0.225209
13.57389 6.52117 11.07741 1.027484 0.186417 -1.562639
11.17371 12.53605 3.03316 -0.511835 0.472114 0.933540
3.61732 1.06023 3.04164 -0.039818 0.446776 0.466852
3.80141 5.93083 10.24159 -0.134079 0.322354 0.348775
0.56652 9.10771 6.49552 -0.371703 -0.160388 0.069597
7.81511 3.08091 6.27559 -0.387185 -0.627541 0.242702
6.53892 6.67898 2.62584 0.475565 -0.616088 -0.249008
7.56413 0.29139 4.15991 0.738844 0.083572 -0.189184
5.58400 9.05231 6.36996 -0.439652 0.329421 -0.110416
10.73605 3.74180 13.76832 0.104926 -0.306908 0.383518
12.62725 3.01992 6.26245 -0.428553 -0.009499 0.062454
13.69314 10.19194 2.76596 0.452960 -0.194099 -0.069003
13.22925 5.85892 10.25758 -0.145213 0.235103 0.310807
11.19275 11.52683 2.62964 0.466326 -0.373116 -0.081859
5.03806 1.87927 3.58602 -0.103016 0.041316 0.346069
5.13394 6.80894 10.92274 -0.545112 -0.121951 0.308456
1.35710 9.85045 5.22479 -0.530886 0.359106 -0.138734
8.58061 2.20822 7.54476 -0.952694 -0.310982 -0.436738
5.77555 7.42867 3.89983 0.318109 0.359771 0.192264
8.86857 13.51147 5.14300 0.675165 0.305691 -0.598198
6.21478 9.96448 5.08320 -0.532320 0.408147 0.120867
9.29359 2.94740 14.30420 0.388933 0.068573 0.457459
13.43365 2.20198 7.51883 -0.462558 -0.315279 -0.096432
12.96671 9.33652 1.50776 0.226867 -0.327625 -0.264077
0.27545 6.69481 10.78485 -0.768187 -0.083364 0.499180
10.45088 12.39113 3.86937 0.653391 0.375316 -0.181234
-----------------------------------------------------------------------------------
total drift: -0.005312 0.034994 -0.088815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1782.5971359311 eV
energy without entropy= -1782.6087317418 energy(sigma->0) = -1782.60100120
d Force = 0.2822681E+01[-0.643E+01, 0.121E+02] d Energy = 0.3124591E+01-0.302E+00
d Force =-0.2085281E+03[-0.239E+03,-0.178E+03] d Ewald =-0.2080747E+03-0.453E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -3.124591 1 .order -2.822681 -12.079540 6.434177
(g-gl).g = 0.103E+02 g.g = 0.139E+02 gl.gl = 0.279E+02
g(Force) = 0.139E+02 g(Stress)= 0.000E+00 ortho =-0.251E-01
gamma = 0.37080
trial = 0.86984
opt step = 0.58624 (harmonic = 0.56754) maximal distance =0.05899429
next E = -1783.635558 (d E = -4.16301)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.6504363E+00 (-0.2701305E+02)
number of electron 1151.9999953 magnetization
augmentation part 77.0984522 magnetization
free energy = -0.178324757661E+04 energy without entropy= -0.178325917242E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5087428E+00 (-0.6715605E+00)
number of electron 1151.9999954 magnetization
augmentation part 77.1829248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
0.9376
free energy = -0.178375631943E+04 energy without entropy= -0.178376791524E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.9146379E-01 (-0.1697657E-01)
number of electron 1151.9999954 magnetization
augmentation part 77.1336857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
1.0420 1.8522
free energy = -0.178366485565E+04 energy without entropy= -0.178367645146E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3505945E-01 (-0.1301966E-01)
number of electron 1151.9999954 magnetization
augmentation part 77.0983061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
1.9913 1.0312 1.0312
free energy = -0.178362979619E+04 energy without entropy= -0.178364139200E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2123172E-02 (-0.4301371E-02)
number of electron 1151.9999954 magnetization
augmentation part 77.1130035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
2.2095 1.1106 1.1106 0.5678
free energy = -0.178363191936E+04 energy without entropy= -0.178364351518E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3508930E-03 (-0.4746742E-03)
number of electron 1151.9999954 magnetization
augmentation part 77.1120798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.2509 1.2180 1.0767 0.8876 0.8876
free energy = -0.178363156847E+04 energy without entropy= -0.178364316428E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4762561E-03 (-0.3693942E-04)
number of electron 1151.9999954 magnetization
augmentation part 77.1145761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
2.5616 1.8049 1.1667 1.0263 1.0263 0.7655
free energy = -0.178363109222E+04 energy without entropy= -0.178364268803E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.3261406E-03 (-0.7571527E-04)
number of electron 1151.9999954 magnetization
augmentation part 77.1139929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
2.7965 1.7740 1.7740 0.9945 0.9945 0.9475 0.8096
free energy = -0.178363076607E+04 energy without entropy= -0.178364236189E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7699824E-04 (-0.3965851E-04)
number of electron 1151.9999954 magnetization
augmentation part 77.1122803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
2.8225 1.7649 1.7649 1.0111 1.0111 0.8744 0.8744 0.6944
free energy = -0.178363068908E+04 energy without entropy= -0.178364228489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1369668E-04 (-0.2016001E-04)
number of electron 1151.9999954 magnetization
augmentation part 77.1131083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.8437 1.8303 1.8303 0.9731 0.9731 0.9663 0.8298 0.6685 0.6685
free energy = -0.178363070277E+04 energy without entropy= -0.178364229858E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.6571325E-05 (-0.6167756E-06)
number of electron 1151.9999954 magnetization
augmentation part 77.1131083 magnetization
free energy = -0.178363069620E+04 energy without entropy= -0.178364229201E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14222.00760-13687.35535-13345.40593 160.47290 121.21384 -168.43423
Hartree 8445.17061 9102.49991 8744.16400 55.15475 33.45299 -80.28743
E(xc) -5278.72034 -5275.59923 -5275.63479 0.69512 0.06396 -0.23496
Local -10975.85105-12193.69417-12096.88967 -196.13369 -142.75469 242.33277
n-local -1023.72898 -1077.79889 -1040.14801 -2.99691 3.83671 -1.88432
augment 551.80007 557.20618 549.10085 -0.70135 -0.55221 0.90551
Kinetic 20968.38379 21009.57105 20863.66013 -15.57341 -13.17261 13.85685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2460617 -27.9709412 -63.9538712 0.9174147 2.0879897 6.2541901
in kB 1.2101957 -15.0709630 -34.4588486 0.4943102 1.1250253 3.3698068
external PRESSURE = -16.1065386 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.246E+02 -.726E+00 0.150E+02 -.163E-12 0.173E-11 -.995E-13 0.246E+02 0.788E+00 -.151E+02 -.521E-02 -.857E-02 0.765E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.56223 1.46202 0.05705 -0.514702 -0.253240 0.113505
3.90581 0.81780 5.42814 -0.539137 0.019081 0.565852
0.81784 3.89247 1.79105 0.823831 -0.099068 0.335134
3.18471 3.32768 3.61658 1.004473 1.402245 0.119969
1.56006 1.43943 7.22453 -2.273159 0.142551 1.208337
3.93687 0.90478 12.63482 -0.157545 0.389525 0.158278
0.83677 3.80407 9.07449 0.651912 0.367090 0.332851
3.23276 3.28096 10.88897 -0.183967 0.148920 -0.573393
1.58415 6.24579 0.03854 -0.989643 -0.176059 0.145629
3.90487 5.65904 5.47538 -0.129462 1.527900 0.248225
0.90491 8.70746 1.74825 1.133436 -0.660143 0.249346
3.18096 8.06194 3.61981 2.312310 0.265086 0.784575
1.52234 6.23530 7.30557 -0.735442 -0.926671 0.242655
3.95240 5.65688 12.62801 -0.493228 -0.307673 0.436708
0.77249 8.72353 9.06040 1.723587 -1.098982 0.314786
3.25778 8.18797 10.82689 0.105638 0.724219 -0.629040
1.62394 11.06057 0.00846 -0.631980 -0.000395 0.229008
3.87556 10.44939 5.43372 -1.122425 -0.209090 -0.763082
0.82270 13.45297 1.80773 1.154157 -0.385239 -0.351182
3.14624 12.83157 3.66388 0.409892 0.381629 -0.307865
1.52862 11.07307 7.27694 -0.082739 -0.481900 0.725942
3.99803 10.55879 12.60089 -0.763073 -0.044406 0.044577
0.81123 13.45382 9.06928 0.670736 0.086418 -0.218553
3.22427 12.91835 10.83157 1.226180 0.300855 0.698440
6.30688 1.40092 0.08255 -1.252335 0.103010 0.591082
8.79662 1.07781 5.45682 -1.015620 1.192205 -1.081629
5.59694 3.86002 1.81922 1.035032 -0.734595 -0.621900
8.08031 3.47536 3.58054 0.072031 0.196497 0.227836
6.27077 1.48721 7.26229 -0.925346 -0.021696 0.273752
8.73895 0.90489 12.65459 -1.709388 0.551630 -0.784822
5.58831 3.80711 9.02412 0.742859 1.262602 1.531412
7.98917 3.35396 10.90191 0.894684 0.387853 -0.125223
6.31998 6.26468 0.02384 -0.231024 -0.413056 0.267621
8.77689 5.83351 5.44149 -0.737531 -0.116597 0.876007
5.60682 8.63557 1.81810 -0.246970 -0.305042 -0.194548
8.12019 8.12866 3.64568 1.132064 0.153757 0.418372
6.33133 6.24972 7.27905 -0.785414 -0.674834 0.005890
8.72885 5.79108 12.62011 -0.945029 0.412051 -0.346379
5.61824 8.73182 9.03400 1.262803 -0.941569 -0.202728
8.03651 8.20315 10.86006 0.653820 -0.500869 -0.292161
6.38064 11.04170 0.03185 -1.123980 -0.152646 0.475866
8.73731 10.57122 5.44738 -1.374829 -0.202295 -0.526163
5.54090 13.35502 1.80305 0.892983 0.326294 -0.298643
7.92389 12.81970 3.47908 0.928964 -0.163394 0.297470
6.33069 11.08899 7.22664 0.818477 -0.618176 0.224897
8.75973 10.57185 12.61713 -0.313228 -0.312631 0.013079
5.60414 13.44414 9.03552 0.501742 -0.064967 -0.110959
7.99809 12.93189 10.84806 0.658026 0.803200 0.747826
11.13843 1.47598 -0.00401 -0.368494 -0.943067 -0.079138
13.52560 1.05100 5.40545 0.215092 0.319589 -0.592935
10.42454 4.00873 1.76189 0.491566 0.428843 0.876762
12.79788 3.43360 3.56899 1.822094 0.676676 0.543351
11.12589 1.53670 7.35623 -1.351641 -0.285890 -0.081414
13.57284 0.84075 12.65555 -0.825076 0.855649 -0.150626
10.39887 3.90269 9.13621 1.021869 0.332290 0.743923
12.81062 3.23504 10.91538 -0.074194 0.800598 -0.336528
11.16984 6.34984 -0.00169 -1.188282 0.226750 0.748392
13.49027 5.83043 5.44244 0.000841 0.025911 0.603730
10.41632 8.70797 1.77156 1.069525 -0.842671 -0.583441
12.77818 8.23360 3.61813 -0.218159 -0.632449 0.635861
11.10686 6.29278 7.32381 -0.225885 -1.144670 -0.139883
13.56242 5.63957 12.63741 -1.076166 -0.318861 0.370921
10.39289 8.70242 9.05885 0.784552 -0.387948 -0.205153
12.78429 8.12602 10.83480 0.600799 0.877664 -0.294007
11.19057 11.10372 14.30705 -0.721857 -0.842186 -0.133361
13.42161 10.57833 5.43921 -1.206430 -0.096676 -0.239170
10.33879 13.45328 1.70103 -0.343801 -0.280341 -0.630841
12.78946 13.02648 3.63136 1.213538 -0.317179 0.228429
11.08394 11.11010 7.29407 -1.206855 -0.774225 -0.153557
13.61818 10.49160 12.58666 -1.189068 0.312391 0.447043
10.39074 13.45434 9.10278 0.939912 0.296644 -0.396715
12.80980 12.88138 10.86384 0.825331 0.217999 0.303470
1.51731 0.49025 1.36457 -0.130465 -0.352389 0.298856
0.90562 2.87862 0.51940 0.029021 -0.162769 -0.269445
3.25395 4.27484 5.01447 -0.100694 -1.535944 -0.993251
4.14486 4.08865 2.45256 -0.739915 -0.079512 0.308213
1.68171 3.24203 3.02892 0.128023 0.133899 0.188110
2.99808 1.57591 6.62265 1.929718 -0.376884 -1.035954
0.64416 0.76943 6.03797 -0.303482 0.228897 -0.565142
1.44767 0.50479 8.57767 -0.266105 -0.244129 0.034027
3.90325 1.88064 11.32899 0.036281 -0.297975 -0.084007
0.97530 2.92206 7.74252 0.401331 -1.555491 -1.234091
3.25717 4.20945 12.21426 0.230374 0.681618 0.608002
4.09544 3.93649 9.65867 0.171574 0.145588 0.006555
1.71958 3.14241 10.26819 0.707405 0.030666 0.829348
3.05091 1.59942 13.82544 -0.132948 -0.053981 0.288969
0.68856 0.73915 13.25676 -0.204389 0.044691 -0.520431
1.52353 5.28688 1.35631 -0.002517 0.058913 -0.011352
3.82698 6.62804 4.13696 -0.173587 0.337167 0.011449
0.94127 7.68915 0.45879 0.083891 -0.218243 -0.025554
3.18751 8.99352 4.96588 -0.004450 0.746746 0.193161
4.10377 8.80849 2.46675 0.267648 -0.203648 -0.339454
1.76253 7.90409 2.97378 -2.280787 0.504786 -1.218053
3.00503 6.36917 6.67513 0.188059 -0.255019 0.102858
0.59944 5.57623 6.11245 -0.810701 0.349866 -0.520506
1.45719 5.25772 8.63553 -0.237766 -0.002425 0.042305
0.86572 7.61806 7.82931 -0.071453 0.791396 0.046480
3.33698 9.12396 12.17261 0.299160 0.069827 -0.020074
4.14891 8.93506 9.61711 -0.728536 -0.017297 0.288901
1.72936 8.07213 10.25007 0.113893 0.249010 0.312810
3.07086 6.40011 13.81781 0.125151 -0.321243 -0.234125
0.66442 5.50714 13.26759 0.294013 0.167616 0.137058
1.69065 10.06727 1.28341 0.126659 -0.262048 0.233092
3.75525 11.40833 4.08912 0.088739 -0.639610 0.422708
0.92835 12.45385 0.50407 -0.081303 0.104910 0.029355
3.19763 13.76071 5.01133 0.311454 0.327695 0.161749
4.05665 13.44090 2.41738 -0.336481 0.010549 0.133299
1.66383 12.73663 3.01789 0.161892 0.224017 0.375590
3.04108 11.21518 6.64447 0.079470 -0.274157 0.390074
1.46716 10.11299 8.65365 0.188242 0.881987 -0.716718
3.91162 11.51048 11.28148 -0.054897 0.102665 -0.212390
0.85329 12.49523 7.75022 0.260701 -0.464409 -0.299604
3.30321 13.88027 12.15441 -0.185088 -0.253757 0.046639
4.11245 13.62498 9.66682 0.724854 -0.097662 -0.768457
1.75115 12.77286 10.23590 -0.791628 0.132519 -0.042635
3.09197 11.25956 13.77169 0.347165 0.073299 -0.023821
0.72964 10.36284 13.19954 -0.339132 0.149540 -0.407175
6.17075 0.45318 1.41968 -0.231140 -0.424398 0.176027
8.81662 2.10651 4.04344 -0.010082 -1.141342 1.068272
5.64877 2.83282 0.53874 0.133756 -0.233974 -0.069604
8.05224 4.49179 4.87309 -0.124007 -0.400466 0.018334
8.93600 4.20683 2.42036 0.632219 0.030031 -0.589114
6.58351 3.20408 2.96076 0.495218 0.178676 0.727426
5.38730 0.70450 6.10613 -0.168985 0.406067 -0.013703
6.25571 0.48577 8.56920 -0.051317 -0.123451 0.133443
8.64086 1.93494 11.36895 -0.111088 0.005853 0.156831
5.50538 2.88320 7.76462 -0.019232 -1.776340 -1.598683
8.08450 4.34650 12.20603 0.112815 0.004328 0.143031
8.91935 4.06786 9.73849 -0.395053 -0.134984 0.088595
6.51965 3.18525 10.24233 0.014581 0.169827 0.135330
7.78183 1.54896 13.84358 0.690565 -0.141799 0.231241
5.42265 0.73310 13.27049 -0.442518 -0.007847 -0.619287
6.29118 5.21892 1.29545 0.186582 0.817576 -0.006835
8.92105 6.78105 4.16916 0.129168 0.975878 -0.757935
5.65169 7.68023 0.46734 0.051630 -0.127334 -0.224942
8.19772 9.10166 4.97737 -0.183550 0.082637 -0.038933
8.96368 8.88569 2.41565 -1.066003 -0.390918 0.344290
7.79100 6.47448 6.62046 0.247025 -0.190620 -0.056875
5.42789 5.56288 6.08010 -0.707621 0.219805 -0.447162
6.27539 5.24169 8.56920 -0.225344 -0.413427 0.171805
8.62991 6.73698 11.29784 -0.267711 0.473987 -0.361334
5.63980 7.62499 7.79704 0.033057 0.590697 0.106003
8.11136 9.13180 12.17793 0.093705 0.592730 0.512127
8.92301 8.89582 9.67448 -0.096100 -0.040312 -0.298395
6.57684 8.05075 10.18785 -0.287947 0.140919 0.480212
7.82605 6.45302 13.81106 -0.355803 -0.110627 0.501551
5.44382 5.50576 13.27906 -0.522549 -0.123790 -0.692820
6.27826 10.04764 1.33731 -0.008354 0.116555 0.009521
8.61303 11.41972 4.04043 -0.007456 0.467356 -0.210735
5.67738 12.46127 0.46842 0.255117 -0.712510 -0.787627
8.73900 13.48862 2.17416 0.547690 -0.365009 -0.142559
6.43770 12.61197 2.93669 -0.553126 -0.201222 0.042492
7.85772 11.31870 6.60646 -0.640907 -0.153432 0.686400
6.30580 10.10994 8.57241 0.219141 0.505718 -0.284831
8.66618 11.53488 11.31638 -0.063372 -0.071169 -0.302237
5.63720 12.46080 7.72400 -0.108108 0.378432 0.142973
8.04921 13.89878 12.17960 -0.100974 -0.398022 -0.261477
8.91801 13.66054 9.71716 0.158001 -0.115732 -0.430507
6.53366 12.76663 10.21788 -0.469690 0.130406 -0.055014
7.87794 11.22865 13.83106 -0.023202 -0.173424 0.353749
5.48537 10.37345 13.21637 -0.109422 0.152890 -0.512894
10.99742 0.54193 1.36382 -0.406986 -0.000790 -0.291653
13.45694 2.01534 4.04555 0.020744 0.090586 0.062460
12.81290 4.46678 4.86954 0.110907 -0.603259 -0.169089
13.72121 4.13514 2.39104 -0.234887 -0.371744 -0.131420
11.34635 3.28738 2.95533 -1.320630 0.155037 -0.753765
10.24653 0.78450 6.11465 0.955230 0.469019 0.437518
11.04916 0.50790 8.64010 -0.098609 -0.176030 -0.092714
13.46050 1.83713 11.34381 0.221458 -1.016979 0.354685
10.40235 2.95027 7.85770 0.036152 -1.334443 -1.050598
12.85519 4.17733 12.25551 0.337860 0.485379 0.309329
13.69268 3.84128 9.65686 0.202907 0.040420 -0.242940
11.29045 3.17061 10.31834 0.388780 0.278457 0.286995
12.69231 1.52264 13.85881 -0.678149 -0.259526 0.342383
10.22451 0.71747 13.19030 0.897928 0.064561 0.258814
11.09937 5.45554 1.37134 -0.111351 -0.203278 -0.105966
13.48464 6.83133 4.18179 -0.230012 1.236012 -0.846242
10.47988 7.77200 0.42245 0.219213 -0.074510 0.028334
12.64432 9.19558 4.93478 -0.062338 0.685751 0.325270
11.30123 7.97441 2.94417 0.202513 0.199876 0.209983
12.58225 6.46489 6.66392 -0.041695 -0.237329 0.276937
10.20197 5.57230 6.16336 -0.195868 -0.026228 -0.186047
11.07790 5.31143 8.64546 0.033889 -0.024682 0.127772
10.44050 7.67643 7.77616 -0.184773 0.927196 0.331845
12.91404 9.07127 12.18851 0.342225 -0.171383 -0.244558
13.67396 8.88886 9.63230 -0.842847 -0.033532 0.119639
11.25160 8.03623 10.28060 0.562109 0.203831 0.345075
12.67040 6.41358 13.82068 0.530811 -0.350351 -0.496992
10.24737 5.75185 13.15678 0.257633 -0.262392 -0.084240
11.05101 10.11678 1.22838 -0.154561 -0.051196 0.585115
13.50648 11.63539 4.19450 0.045465 0.375433 -0.133837
10.57659 12.52891 0.31689 -0.341112 1.086547 0.635814
12.82915 14.04134 4.91791 -0.035860 0.009072 -0.087951
13.72819 13.67912 2.40097 -1.051078 -0.494509 0.380926
12.52170 11.32411 6.63139 0.885872 -0.314581 -0.185369
10.17490 10.40384 6.10097 1.084426 0.486044 0.250458
11.05523 10.10773 8.58212 0.006831 -0.034928 -0.024477
13.47998 11.45478 11.27604 -0.029651 0.043345 -0.127394
10.39589 12.49569 7.78185 0.057563 0.122291 -0.006559
12.90511 13.81638 12.20209 0.068238 -0.099267 0.066875
13.70040 13.60205 9.70329 0.577523 -0.019133 -0.629882
11.32271 12.75837 10.25981 -0.224622 0.053790 0.189342
12.71252 11.18521 13.79923 0.437658 -0.316838 -0.212273
10.28554 10.39761 13.14417 -0.386211 0.202836 -0.586146
3.98498 1.72030 3.85332 -0.152132 -0.027527 -0.239981
4.05992 6.58754 11.09202 0.031096 0.172860 -0.541199
0.65175 10.08401 6.03330 0.139925 0.330594 -0.354581
7.88762 2.05073 6.68003 0.062364 0.377103 0.743841
6.46862 7.64544 3.08152 0.396362 0.819037 0.730595
7.86603 13.92632 4.92733 -0.201040 0.261533 0.547679
5.54386 10.06600 5.95439 0.088756 0.049706 -0.587108
10.35144 3.10320 0.20565 0.095919 -0.422026 -0.529199
12.71777 2.02511 6.69694 -0.040318 -0.268847 0.648200
13.64745 9.18395 2.34524 0.489902 -0.140560 -0.404028
13.58874 6.51688 11.06639 0.239883 0.302127 -0.660581
11.15374 12.52927 3.02500 0.188490 0.799489 0.916220
3.62944 1.06423 3.04668 -0.245524 0.107247 0.079717
3.81433 5.93542 10.24566 -0.277813 0.035316 0.011236
0.57593 9.10776 6.49160 -0.416220 -0.483074 0.260271
7.82665 3.07464 6.27822 -0.423764 -0.134086 0.057099
6.52950 6.67275 2.62738 0.489709 -0.700455 -0.348656
7.55447 0.28945 4.16710 0.646848 0.131095 -0.320935
5.59256 9.05147 6.36563 -0.392472 -0.049774 0.089125
10.72254 3.73552 13.77287 0.305513 0.017162 0.022663
12.63831 3.02183 6.26417 -0.457588 0.255683 -0.086755
13.68221 10.19428 2.76286 0.475191 0.160980 0.122648
13.24243 5.86302 10.26059 -0.317776 -0.024136 0.004868
11.18324 11.52664 2.63373 0.459038 -0.652797 -0.242102
5.03175 1.87246 3.57908 0.270590 0.135305 0.257295
5.12060 6.79916 10.91724 0.181980 0.094065 0.207264
1.36022 9.83960 5.23330 -0.297155 0.354189 -0.330968
8.57669 2.21418 7.52978 -0.484708 -0.263834 0.021016
5.77077 7.41721 3.89269 0.194107 0.367179 0.341442
8.85620 13.50193 5.14934 0.733519 0.327122 -0.501774
6.21558 9.95452 5.09459 -0.263253 0.392069 -0.195703
9.30357 2.95704 14.29855 -0.164813 -0.101895 0.302578
13.42733 2.20802 7.50554 -0.070894 -0.250749 0.258774
12.96324 9.34646 1.51344 0.102419 -0.328450 -0.373443
0.26252 6.68467 10.78033 -0.060999 0.110404 0.312488
10.45140 12.38020 3.85599 0.332514 0.377655 0.171250
-----------------------------------------------------------------------------------
total drift: -0.025844 0.053894 -0.076298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1783.6306962021 eV
energy without entropy= -1783.6422920128 energy(sigma->0) = -1783.63456147
d Force = 0.1047430E+01[-0.291E-02, 0.210E+01] d Energy = 0.1033560E+01 0.139E-01
d Force = 0.7453770E+02[ 0.712E+02, 0.779E+02] d Ewald = 0.7452054E+02 0.172E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2612831E-01 (-0.1673059E+03)
number of electron 1151.9999998 magnetization
augmentation part 77.0011445 magnetization
free energy = -0.178360457446E+04 energy without entropy= -0.178361617027E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3010569E+01 (-0.3950660E+01)
number of electron 1152.0000001 magnetization
augmentation part 77.3402960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
0.8897
free energy = -0.178661514364E+04 energy without entropy= -0.178662673945E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4823179E+00 (-0.1152982E+00)
number of electron 1152.0000000 magnetization
augmentation part 77.1451062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
1.0460 1.6689
free energy = -0.178613282578E+04 energy without entropy= -0.178614442159E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2026597E+00 (-0.7039872E-01)
number of electron 1152.0000000 magnetization
augmentation part 77.0781316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
1.9599 1.0840 0.9447
free energy = -0.178593016611E+04 energy without entropy= -0.178594176192E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.8405081E-02 (-0.2753716E-01)
number of electron 1152.0000000 magnetization
augmentation part 77.0934837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
2.1188 1.0681 1.0681 0.5638
free energy = -0.178593857119E+04 energy without entropy= -0.178595016700E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2910792E-02 (-0.4288986E-02)
number of electron 1152.0000000 magnetization
augmentation part 77.0878321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.2429 1.1597 1.0802 0.8677 0.8677
free energy = -0.178593566040E+04 energy without entropy= -0.178594725621E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.4051104E-02 (-0.2877596E-03)
number of electron 1152.0000000 magnetization
augmentation part 77.0941305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
2.6989 1.7654 1.2060 0.8577 0.9280 0.9280
free energy = -0.178593160930E+04 energy without entropy= -0.178594320511E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.3066051E-02 (-0.6326002E-03)
number of electron 1152.0000000 magnetization
augmentation part 77.0927461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
2.9015 1.8886 1.5505 0.9366 0.9366 0.8964 0.8964
free energy = -0.178592854324E+04 energy without entropy= -0.178594013905E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5460137E-03 (-0.4477467E-03)
number of electron 1152.0000000 magnetization
augmentation part 77.0893466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
2.9038 1.8388 1.5374 0.9418 0.9418 0.8848 0.8848 0.6097
free energy = -0.178592799723E+04 energy without entropy= -0.178593959304E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1316241E-03 (-0.1748934E-03)
number of electron 1152.0000000 magnetization
augmentation part 77.0922098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.9948 2.1053 1.4811 0.9258 0.9258 0.9252 0.9252 0.7373 0.7373
free energy = -0.178592812885E+04 energy without entropy= -0.178593972467E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.6235107E-04 (-0.7366989E-05)
number of electron 1152.0000000 magnetization
augmentation part 77.0916773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
3.6210 2.4691 1.9037 1.3728 1.0167 1.0167 0.9523 0.9128 0.8901 0.8901
free energy = -0.178592806650E+04 energy without entropy= -0.178593966231E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3450751E-04 (-0.3017060E-04)
number of electron 1152.0000000 magnetization
augmentation part 77.0922143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
4.2431 2.6083 1.8809 1.4984 0.9379 0.9379 0.9628 0.9628 0.8204 0.9003
0.9003
free energy = -0.178592803200E+04 energy without entropy= -0.178593962781E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.6615315E-05 (-0.1020932E-04)
number of electron 1152.0000000 magnetization
augmentation part 77.0925419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
4.0106 2.6504 1.7304 1.7304 0.9381 0.9381 0.9179 0.9179 0.9485 0.9485
0.7566 0.6562
free energy = -0.178592802538E+04 energy without entropy= -0.178593962119E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.1015665E-05 (-0.3256761E-05)
number of electron 1152.0000000 magnetization
augmentation part 77.0925419 magnetization
free energy = -0.178592802437E+04 energy without entropy= -0.178593962018E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0149 2 -86.0936 3 -86.8901 4 -86.3061 5 -87.1458
6 -87.0686 7 -87.6361 8 -87.2492 9 -86.7135 10 -87.5721
11 -86.1156 12 -87.1823 13 -87.7036 14 -86.4425 15 -87.1021
16 -86.5486 17 -86.9081 18 -86.6055 19 -86.9812 20 -86.9274
21 -86.3360 22 -86.7952 23 -87.0585 24 -86.8463 25 -87.3602
26 -86.4026 27 -87.3237 28 -87.3255 29 -86.0714 30 -87.0026
31 -87.2864 32 -87.4839 33 -87.1581 34 -87.3065 35 -86.6290
36 -86.5068 37 -87.7214 38 -87.3692 39 -87.1552 40 -87.2686
41 -86.9453 42 -87.1891 43 -87.0034 44 -87.0093 45 -86.4911
46 -87.0791 47 -86.6402 48 -86.8840 49 -86.1772 50 -86.4484
51 -86.2805 52 -86.9968 53 -86.4361 54 -86.9841 55 -87.4336
56 -87.4110 57 -87.1890 58 -87.4159 59 -87.2348 60 -86.2689
61 -87.4680 62 -86.5212 63 -87.1197 64 -86.5160 65 -87.1370
66 -86.0373 67 -86.3656 68 -86.1399 69 -86.7589 70 -87.0376
71 -86.9400 72 -86.9650 73 -72.8785 74 -72.8865 75 -72.9720
76 -72.8035 77 -72.7573 78 -72.7186 79 -72.7720 80 -73.0672
81 -72.9937 82 -73.3206 83 -72.8554 84 -73.3286 85 -73.4669
86 -73.0709 87 -73.0064 88 -72.4947 89 -73.1270 90 -72.4509
91 -72.8832 92 -72.9621 93 -72.7848 94 -73.4943 95 -73.4981
96 -73.5362 97 -73.3237 98 -72.7299 99 -72.8616 100 -73.0765
101 -72.6957 102 -72.6996 103 -72.5095 104 -72.8857 105 -72.8889
106 -72.4992 107 -72.8558 108 -72.7841 109 -72.7383 110 -72.6706
111 -72.7135 112 -72.7938 113 -72.8702 114 -72.6558 115 -72.8338
116 -72.7905 117 -72.8725 118 -73.1018 119 -72.8053 120 -73.3551
121 -73.0805 122 -72.9496 123 -73.2285 124 -72.3147 125 -72.3951
126 -73.1243 127 -72.5585 128 -73.2435 129 -73.4512 130 -73.3527
131 -73.1150 132 -73.1118 133 -73.2216 134 -72.8271 135 -72.8625
136 -72.9296 137 -72.9507 138 -73.4695 139 -73.4835 140 -73.5033
141 -73.3723 142 -73.3970 143 -73.0348 144 -73.0951 145 -73.2761
146 -73.2505 147 -73.0310 148 -72.9306 149 -73.1103 150 -72.8607
151 -72.7947 152 -73.0377 153 -72.8272 154 -72.8881 155 -72.8808
156 -72.6137 157 -73.0272 158 -72.8435 159 -72.6194 160 -72.8681
161 -72.6324 162 -72.5084 163 -72.7606 164 -73.0184 165 -72.8889
166 -72.8414 167 -72.8683 168 -72.7821 169 -73.0264 170 -72.7389
171 -72.9720 172 -73.5191 173 -73.4620 174 -72.7299 175 -72.5531
176 -72.6462 177 -73.0061 178 -73.2832 179 -72.3146 180 -72.7708
181 -73.3124 182 -73.3547 183 -73.4325 184 -73.1686 185 -72.8261
186 -72.8109 187 -73.0218 188 -72.9573 189 -73.1137 190 -73.0430
191 -72.1958 192 -72.6845 193 -72.6020 194 -72.6017 195 -72.6326
196 -72.8568 197 -72.8008 198 -72.8368 199 -72.6977 200 -72.8489
201 -72.8902 202 -72.9643 203 -73.0741 204 -73.2523 205 -49.7577
206 -50.0946 207 -49.7392 208 -49.6795 209 -50.1681 210 -50.2803
211 -50.2028 212 -49.8256 213 -49.9736 214 -49.7849 215 -50.1646
216 -49.7782 217 -33.8262 218 -34.3169 219 -33.9212 220 -33.8678
221 -34.1991 222 -35.9207 223 -34.3374 224 -33.9007 225 -34.0375
226 -33.8040 227 -34.3762 228 -33.6891 229 -33.9062 230 -34.1367
231 -34.1215 232 -33.9944 233 -34.4822 234 -35.8287 235 -34.5763
236 -33.8730 237 -34.2658 238 -34.1173 239 -34.2251 240 -34.1249
E-fermi : 2.5598 XC(G=0): -8.8837 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.9116 2.00000
2 -18.7422 2.00000
3 -18.6908 2.00000
4 -18.6373 2.00000
5 -18.6055 2.00000
6 -18.5699 2.00000
7 -18.5019 2.00000
8 -18.4459 2.00000
9 -18.4255 2.00000
10 -18.4024 2.00000
11 -18.3503 2.00000
12 -18.3046 2.00000
13 -18.2779 2.00000
14 -18.2681 2.00000
15 -18.2221 2.00000
16 -18.2174 2.00000
17 -18.1831 2.00000
18 -18.1538 2.00000
19 -18.1406 2.00000
20 -18.1160 2.00000
21 -18.0865 2.00000
22 -18.0560 2.00000
23 -18.0217 2.00000
24 -18.0038 2.00000
25 -17.9878 2.00000
26 -17.9624 2.00000
27 -17.9080 2.00000
28 -17.8777 2.00000
29 -17.8480 2.00000
30 -17.8150 2.00000
31 -17.7932 2.00000
32 -17.7754 2.00000
33 -17.7459 2.00000
34 -17.7074 2.00000
35 -17.6900 2.00000
36 -17.6845 2.00000
37 -17.6037 2.00000
38 -17.5953 2.00000
39 -17.5747 2.00000
40 -17.5529 2.00000
41 -17.5167 2.00000
42 -17.4969 2.00000
43 -17.4482 2.00000
44 -17.4304 2.00000
45 -17.4228 2.00000
46 -17.4154 2.00000
47 -17.3852 2.00000
48 -17.3613 2.00000
49 -17.3358 2.00000
50 -17.2961 2.00000
51 -17.2896 2.00000
52 -17.2603 2.00000
53 -17.2565 2.00000
54 -17.2309 2.00000
55 -17.2020 2.00000
56 -17.1908 2.00000
57 -17.1853 2.00000
58 -17.1644 2.00000
59 -17.1578 2.00000
60 -17.1371 2.00000
61 -17.1344 2.00000
62 -17.0949 2.00000
63 -17.0824 2.00000
64 -17.0729 2.00000
65 -17.0602 2.00000
66 -17.0557 2.00000
67 -17.0214 2.00000
68 -17.0108 2.00000
69 -17.0002 2.00000
70 -16.9941 2.00000
71 -16.9672 2.00000
72 -16.9481 2.00000
73 -16.9357 2.00000
74 -16.9329 2.00000
75 -16.9060 2.00000
76 -16.8918 2.00000
77 -16.8806 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14215.21396-13809.07591-13112.11956 114.44490 92.14438 -131.53850
Hartree 8594.06738 9016.95363 8748.15077 45.92011 39.06310 -69.47388
E(xc) -5281.64664 -5279.49940 -5279.32424 0.85799 0.20752 -0.34320
Local -11161.08211-12000.19314-12308.60004 -144.61574 -124.52734 197.02568
n-local -1028.13165 -1058.78284 -1004.46310 -5.54339 0.63711 0.94820
augment 554.24951 556.46273 544.54043 -0.36858 -0.25055 0.71808
Kinetic 21030.73417 21030.72852 20816.69609 -17.34287 -9.12198 11.36982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 30.1762536 -6.2068522 -57.9200855 -6.6475805 -1.8477611 8.7062045
in kB 16.2592027 -3.3443007 -31.2077975 -3.5817686 -0.9955882 4.6909714
external PRESSURE = -6.0976318 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.576E+01 -.116E+02 -.114E+02 -.546E+01 0.111E+02 0.115E+02 -.104E+01 0.363E+00 0.372E+00 0.268E-03 0.329E-03 -.548E-03
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0.143E+02 0.214E+01 -.317E+01 -.131E+02 -.128E+01 0.423E+01 -.723E+00 -.156E+00 -.142E+01 0.499E-03 -.771E-04 0.206E-03
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0.118E+02 -.405E+01 0.314E+02 -.146E+02 0.469E+01 -.352E+02 0.342E+01 -.932E+00 0.385E+01 0.109E-03 -.123E-03 0.249E-03
-.370E+02 0.461E+01 0.340E+01 0.407E+02 -.424E+01 -.402E+01 -.469E+01 -.698E+00 0.110E+01 -.367E-04 -.885E-04 -.139E-03
0.141E+02 -.216E+01 -.362E+02 -.169E+02 0.155E+01 0.399E+02 0.346E+01 0.927E+00 -.375E+01 0.845E-04 -.425E-04 -.101E-03
-----------------------------------------------------------------------------------------------
-.313E+02 0.174E+02 0.710E+02 -.196E-11 0.720E-12 -.126E-11 0.313E+02 -.174E+02 -.710E+02 -.520E-03 0.819E-03 0.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51614 1.43120 0.04612 -0.735323 -0.116709 0.431929
3.86992 0.83723 5.45423 0.617987 -0.307220 -1.434387
0.87321 3.85154 1.81846 0.487216 0.706305 -0.358735
3.25669 3.37734 3.60653 0.168228 -0.626122 -0.743286
1.50358 1.41222 7.24072 0.802330 -0.586047 -1.428589
3.89488 0.93393 12.65174 -0.807915 -0.317414 -0.385347
0.88879 3.77660 9.08507 0.348571 -0.673356 -0.220714
3.25319 3.30344 10.87029 1.545712 0.003940 1.270255
1.53537 6.22899 0.02220 -0.211191 0.130886 0.689467
3.86240 5.69978 5.49768 -1.365983 -0.361685 -1.570216
0.95331 8.68107 1.77266 -0.251308 0.246634 -1.404817
3.24221 8.10102 3.62014 -0.912949 0.087389 -0.846667
1.46018 6.19534 7.30922 -0.478897 0.362650 0.017664
3.92135 5.66702 12.62482 -1.065296 0.354057 0.114885
0.84922 8.69185 9.08078 0.056003 0.475699 0.293120
3.30525 8.21646 10.78643 0.100226 0.676193 0.574475
1.58129 11.03927 0.00704 -0.208797 -0.056103 -0.000541
3.84435 10.46478 5.43360 -1.097242 -0.129364 0.003377
0.86526 13.42419 1.80637 -0.288777 -0.043344 0.823197
3.18563 12.83783 3.65474 0.726668 0.944564 0.286638
1.51955 11.04297 7.27555 -0.399490 -0.669858 -0.128245
3.93327 10.56726 12.60362 0.512653 0.371703 -0.075164
0.86482 13.42139 9.05695 0.289793 -0.283518 -0.169748
3.28353 12.94845 10.84717 0.263654 0.011292 -1.087884
6.24725 1.38429 0.08448 0.259454 -0.782028 -0.321587
8.76184 1.11490 5.45587 -0.917599 0.405602 0.589187
5.65103 3.83224 1.79280 -0.095520 0.200008 1.260723
8.11417 3.48360 3.57287 1.264350 -0.022937 0.453393
6.23219 1.48414 7.26691 -0.373386 -1.375281 -0.065970
8.66249 0.92792 12.63125 0.821029 0.008517 1.215149
5.63264 3.80833 9.06938 0.068400 -1.306498 -1.363551
8.04579 3.39405 10.88868 0.135886 -0.708494 0.693345
6.27837 6.23531 0.01003 -0.754116 -0.103765 0.375427
8.73131 5.85670 5.47553 -0.599960 -0.172601 -1.468868
5.62706 8.59494 1.82034 0.781243 0.152119 -0.465527
8.16788 8.13377 3.65341 0.317493 0.712163 0.252022
6.27675 6.20907 7.28005 -0.525044 0.348919 -0.320786
8.67107 5.83466 12.61205 0.189417 -0.242397 0.595318
5.68605 8.70612 9.03628 -0.142532 0.084494 0.545845
8.07643 8.20886 10.84194 0.211981 1.085805 0.039604
6.31966 11.00259 0.05274 -0.256279 -0.008311 -1.257484
8.67316 10.58553 5.43248 0.420153 0.087546 0.705886
5.59704 13.32977 1.79518 -0.732229 -0.043189 -0.472562
7.95230 12.84277 3.49161 0.294150 0.074431 0.319436
6.32267 11.04565 7.22281 -0.344306 0.705961 0.471980
8.71995 10.58098 12.61880 -1.020782 0.635639 -0.030043
5.65197 13.41890 9.02116 0.713014 0.323189 0.239119
8.04847 12.97186 10.86321 -0.496165 -0.214313 -0.923566
11.08245 1.42785 -0.02166 -0.684463 -0.166178 0.308039
13.51542 1.08041 5.38970 -0.739727 0.053395 -0.116229
10.46711 4.00136 1.79766 0.712432 -0.185117 -1.739272
12.85695 3.45644 3.56072 -0.305223 0.288674 -0.101180
11.07490 1.50062 7.32598 -0.317640 0.087528 0.501463
13.51746 0.88109 12.66152 -0.773348 -0.076656 0.689198
10.45187 3.89395 9.16627 0.516942 -1.205102 -1.255265
12.84235 3.27338 10.89333 1.364209 -0.393127 1.247396
11.11912 6.35114 0.00402 0.351958 -1.478859 -0.190813
13.46795 5.86760 5.44967 -1.686504 -0.222605 -1.173731
10.45361 8.65750 1.76999 -0.099251 0.578262 0.791233
12.78984 8.24420 3.62963 0.278390 1.364789 -0.142561
11.07158 6.24140 7.31312 -0.489768 0.646909 0.245317
13.50391 5.65252 12.63917 0.600415 0.057852 0.070043
10.44895 8.66556 9.06746 0.657200 1.121584 0.196179
12.85150 8.15542 10.80181 0.329180 0.845332 0.333771
11.12518 11.07074 14.28025 -0.135276 0.370330 1.436977
13.38017 10.57685 5.45561 -0.580156 0.488470 -1.127513
10.33270 13.43310 1.69038 1.170448 -0.113419 0.510790
12.84164 13.03906 3.65083 0.448785 -1.062620 -0.154941
11.04170 11.07141 7.27468 0.330032 0.782833 0.123041
13.54143 10.51552 12.60865 0.139708 0.149587 -0.471861
10.45148 13.44560 9.10640 0.240354 0.104391 -0.655738
12.86356 12.90908 10.85927 0.299595 0.258448 -0.218736
1.50697 0.47782 1.36949 -0.156267 -0.187940 0.049762
0.91916 2.86887 0.51205 -0.041987 -0.047130 0.103902
3.27527 4.23008 4.96436 0.654430 2.046119 1.670908
4.16503 4.08274 2.42955 0.770634 0.212354 -0.689181
1.73204 3.27043 3.06850 -0.366734 0.080667 -0.172656
3.02018 1.53091 6.60612 -2.003628 0.487788 1.738595
0.61583 0.79730 5.98804 0.829873 0.252295 0.340388
1.41853 0.50487 8.57444 -0.077607 -0.517990 0.256516
3.89083 1.87161 11.32482 -0.214116 0.471559 -0.271180
1.00014 2.87480 7.71367 -0.020413 0.705335 0.596960
3.27047 4.22678 12.23726 -0.017326 -0.615274 -0.609174
4.13546 3.93694 9.64087 -0.599553 0.137914 0.516663
1.76892 3.16549 10.32739 -1.316658 0.171139 -0.790311
3.01102 1.58038 13.86462 0.593290 -0.088506 -0.292751
0.65290 0.76008 13.21214 0.046233 0.172121 0.023583
1.51641 5.28971 1.36271 -0.170811 -0.389512 -0.030442
3.80939 6.66096 4.13100 -0.038555 -0.457116 0.683122
0.95527 7.69166 0.46797 0.112025 -0.595320 -0.475746
3.17944 9.01220 4.95622 -0.015912 0.537444 0.238178
4.14232 8.78963 2.41810 -0.955500 -0.271482 0.514364
1.72662 7.94245 2.95767 1.873450 -0.341249 1.720412
2.96908 6.34339 6.71655 -0.106058 -0.380718 -0.063926
0.53348 5.61501 6.07393 1.202548 0.210445 0.711767
1.43049 5.23933 8.63759 -0.079611 0.164795 -0.144532
0.88250 7.64634 7.82177 0.333755 -0.694555 -0.270599
3.36299 9.12468 12.15964 -0.086091 -0.389761 -0.315043
4.17792 8.93105 9.59071 -0.024039 0.037140 -0.224266
1.75549 8.09515 10.30727 -0.317805 0.145405 -0.274177
3.05033 6.36061 13.82559 -0.249967 -0.049218 -0.002515
0.63405 5.51557 13.25379 -0.212168 0.062206 -0.263666
1.70247 10.04886 1.28311 0.243421 0.222280 -0.125815
3.73099 11.39023 4.10640 0.060175 0.105008 -0.316792
0.93512 12.45787 0.50619 -0.000033 -0.392975 -0.251460
3.22134 13.77975 5.01615 0.137905 -0.729087 -0.495392
4.07835 13.44418 2.38518 0.020056 -0.428379 0.319887
1.69646 12.76268 3.06350 -0.521787 0.206234 -0.387135
3.02892 11.18302 6.68365 0.719797 -0.373445 -0.167571
1.45091 10.12549 8.63613 0.267089 -0.313062 0.236221
3.89963 11.51887 11.27586 -0.008043 -0.257787 0.054196
0.88470 12.45182 7.73436 -0.016847 0.928589 0.401245
3.30547 13.87476 12.15729 0.057307 0.776974 0.764076
4.16529 13.60291 9.61573 -0.735868 -0.269935 0.465536
1.76394 12.79867 10.27264 0.141609 0.237405 -0.070552
3.07763 11.26128 13.79938 -0.231742 -0.028842 -0.017055
0.68619 10.39117 13.16323 -0.050221 0.295485 0.195481
6.14080 0.43603 1.41833 0.136339 0.243427 -0.214805
8.79901 2.05241 4.09177 -0.281899 1.228862 -0.808739
5.66063 2.81577 0.54630 -0.034022 0.037913 -0.360733
8.05282 4.47886 4.89165 0.191405 0.066309 -0.276260
8.99126 4.21031 2.37115 -1.781470 -0.480357 1.402527
6.61668 3.23293 3.01551 -0.348912 0.199824 -0.537792
5.35145 0.73717 6.09807 0.598948 0.105811 0.127702
6.24171 0.48930 8.57619 0.174160 -0.160827 0.041029
8.62470 1.93038 11.38564 -0.418092 1.483726 -1.127061
5.50099 2.83249 7.73855 -0.695633 1.745941 1.486164
8.10642 4.35666 12.21163 -0.062892 0.038638 -0.207943
8.94863 4.04941 9.71137 -0.148177 0.151546 0.098872
6.54995 3.21513 10.26994 0.409341 0.098322 0.362474
7.77985 1.52524 13.88770 -0.635423 -0.186825 0.313828
5.37893 0.74635 13.22609 0.770453 0.293605 0.500983
6.28582 5.24408 1.31904 0.044321 0.137861 -0.245479
8.94117 6.81561 4.15699 0.390432 -1.055322 1.051637
5.66699 7.67306 0.45732 -0.084477 -0.281654 -0.174970
8.20038 9.09943 4.98306 -0.208290 0.323297 0.223519
8.94895 8.84469 2.40397 0.626400 -0.228373 -0.617563
7.75838 6.44124 6.64458 -0.378316 0.012544 0.337481
5.36808 5.59415 6.03895 0.677216 0.316404 0.653658
6.25160 5.21724 8.56688 0.149960 0.411052 -0.148301
8.60298 6.75595 11.28587 0.052785 -0.270433 -0.175849
5.65872 7.64644 7.80230 0.354869 -0.908557 -0.592492
8.12359 9.14408 12.18616 -0.098847 -0.559895 -0.388528
8.94939 8.88506 9.63336 -0.253407 -0.411124 0.220828
6.57889 8.06368 10.24717 -0.064929 0.116657 0.073040
7.78237 6.42738 13.85460 0.608001 -0.084723 -0.477248
5.39915 5.51181 13.23419 0.964989 -0.092931 0.323405
6.25412 10.03365 1.33741 -0.164452 -0.375820 0.503297
8.61178 11.43774 4.03199 -0.108066 -0.006138 0.153634
5.69146 12.45071 0.42968 -0.032484 0.074927 0.168891
8.77034 13.44489 2.16112 -0.736599 -0.227655 0.354478
6.45134 12.61165 2.95041 0.054705 -0.281884 0.253879
7.82594 11.30052 6.66732 0.803380 -0.478045 -0.674445
6.29723 10.11119 8.56773 0.374820 -0.079114 0.121528
8.64717 11.53898 11.30283 0.068039 -0.300266 0.213362
5.65830 12.45177 7.72812 0.134062 -0.475780 -0.497532
8.05797 13.90240 12.17487 -0.374228 -0.270261 0.210174
8.95123 13.63416 9.67629 -0.048384 -0.015829 0.140144
6.54597 12.78804 10.24812 0.380426 0.224678 0.112793
7.84541 11.20025 13.87104 0.142762 -0.418334 -0.070293
5.45843 10.39734 13.16303 -0.018576 0.159087 0.187213
10.96461 0.52800 1.34371 -0.582775 -0.175400 0.115700
13.45028 2.03680 4.04269 0.248473 -0.249920 0.047084
12.84202 4.44242 4.87338 0.357599 0.819942 0.262996
13.73979 4.10126 2.35794 0.211182 -0.201930 -0.212486
11.34480 3.31463 2.95375 0.927308 -0.293955 1.021887
10.23419 0.83209 6.09214 0.299421 -0.078694 -0.285717
11.03664 0.51993 8.62862 -0.019150 -0.634252 0.271664
13.44773 1.81721 11.34621 -0.336721 0.917810 -0.666962
10.39369 2.90472 7.83937 -0.201348 0.786052 0.983209
12.87977 4.19333 12.26662 -0.019489 -0.653817 -0.586172
13.73716 3.83055 9.62827 0.024673 -0.080377 0.030075
11.34234 3.20442 10.35995 -0.943900 0.340367 -0.514692
12.62466 1.49552 13.90374 1.020943 -0.407956 -0.741313
10.20592 0.72664 13.15692 -0.740353 -0.157867 -0.581634
11.08670 5.44814 1.37770 0.124611 0.678818 -0.516387
13.45813 6.88936 4.16429 0.468914 -1.325615 0.963818
10.49824 7.76307 0.42268 -0.182642 0.475534 -0.152865
12.62598 9.21805 4.93757 -0.374018 -0.013250 -0.024075
11.33169 7.98836 2.98458 -1.042062 0.024193 -0.679227
12.55419 6.42612 6.69926 0.229984 -0.203404 -0.152935
10.16306 5.58434 6.13382 0.508143 -0.121642 0.462010
11.07005 5.30706 8.65293 0.086909 -0.063147 0.156343
10.45195 7.69706 7.77988 0.344405 -1.111621 -0.590267
12.94332 9.06623 12.17068 0.175680 0.016305 -0.007095
13.69297 8.88943 9.59255 0.384949 -0.070996 -0.278156
11.31148 8.06625 10.32386 -0.629473 0.199219 -0.483871
12.65813 6.37501 13.81692 -1.175786 0.305693 0.630440
10.21999 5.74325 13.12584 -0.086335 0.351099 0.298382
11.03283 10.11735 1.26443 -0.392521 -0.198625 -0.316307
13.51644 11.63394 4.20015 0.127411 0.084440 0.178176
10.58732 12.54897 0.32953 -0.129142 -0.524590 -0.402411
12.85203 14.05135 4.90101 0.082175 0.768011 0.646385
13.72159 13.62629 2.39296 0.627365 -0.188412 -0.486442
12.52802 11.28196 6.64423 -0.377871 0.060749 0.715934
10.17649 10.44617 6.07570 -1.108104 0.006226 -1.123643
11.04611 10.11824 8.56949 -0.156239 -1.194206 0.749079
13.46583 11.46818 11.27165 0.022596 -0.454156 0.328248
10.40835 12.48775 7.78223 0.278925 0.064304 -0.006964
12.92577 13.81933 12.20190 0.066057 0.178675 0.181353
13.74768 13.58975 9.65865 -0.069667 -0.167922 -0.096673
11.34750 12.77492 10.29156 0.145062 0.189764 0.094885
12.67684 11.16562 13.83018 -0.194094 -0.219484 -0.052818
10.25072 10.43002 13.09270 0.159792 -0.123397 -0.255727
3.96187 1.74209 3.85843 0.925129 -0.625734 -0.832750
4.03303 6.60735 11.08827 1.490791 -0.309055 -1.092862
0.61024 10.11392 5.99816 1.238582 -1.639125 0.828740
7.84199 2.03939 6.72057 1.079384 1.224132 0.030723
6.52198 7.69264 3.12690 -0.782304 -1.550967 -0.550044
7.86730 13.95025 4.96810 0.204902 -0.406326 -0.400588
5.50897 10.09460 5.91474 0.875552 -1.292782 0.263056
10.37633 3.07564 0.20111 -0.865984 0.643997 -0.553712
12.67810 1.99549 6.74747 1.267823 1.072429 -0.622438
13.69809 9.15059 2.31166 -1.009340 1.107513 0.548176
13.56819 6.53738 11.06272 1.194802 -0.499636 -1.163591
11.20144 12.57431 3.07742 -0.989459 -1.296897 -0.773869
3.59536 1.06036 3.03964 0.136086 0.706666 0.604892
3.77736 5.92755 10.23788 0.032890 0.539375 0.435504
0.54062 9.08872 6.50973 -0.224225 1.148265 -0.732258
7.78675 3.08203 6.27515 -0.352677 -0.934651 0.611815
6.56772 6.65785 2.61060 0.377720 1.219871 0.806270
7.59935 0.29851 4.14000 0.740076 -0.295559 0.015314
5.55988 9.05122 6.37786 -0.397223 1.015324 -0.645622
10.76178 3.74887 13.76458 -0.149045 -0.717076 0.613091
12.59804 3.02800 6.25728 -0.311041 -1.057018 0.716913
13.72290 10.19588 2.77392 0.383412 -0.949342 -0.527121
13.20338 5.85379 10.25471 0.094777 0.606790 0.428585
11.22043 11.50142 2.61597 0.373412 1.547635 0.885947
5.05509 1.89151 3.60319 -0.835231 -0.266867 0.450679
5.15465 6.82259 10.93647 -1.320483 -0.362446 0.299287
1.34227 9.87539 5.20314 -0.672291 0.311069 -0.098871
8.56559 2.19181 7.56084 -0.839430 -0.210375 -0.262194
5.78803 7.45474 3.92049 0.546055 0.345898 0.071675
8.90994 13.53401 5.11687 0.137870 0.664250 -0.705959
6.20364 9.99000 5.06393 -0.495535 0.269409 -0.039662
9.27698 2.93358 14.32183 1.027685 0.277769 0.469960
13.43731 2.18599 7.54250 -0.813381 -0.345582 -0.261189
12.97425 9.31351 1.48733 0.615332 -0.290687 0.076102
0.28621 6.70946 10.80171 -1.026738 -0.325468 0.481532
10.46339 12.41708 3.88971 0.679912 0.315079 -0.041461
-----------------------------------------------------------------------------------
total drift: 0.024283 -0.005457 0.026546
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1785.9280243650 eV
energy without entropy= -1785.9396201758 energy(sigma->0) = -1785.93188964
d Force = 0.2299652E+01[-0.349E+01, 0.809E+01] d Energy = 0.2297328E+01 0.232E-02
d Force =-0.1183173E+03[-0.125E+03,-0.112E+03] d Ewald =-0.1183599E+03 0.426E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -2.297328 1 .order -2.299652 -8.093820 3.494516
(g-gl).g = 0.978E+01 g.g = 0.995E+01 gl.gl = 0.139E+02
g(Force) = 0.995E+01 g(Stress)= 0.000E+00 ortho = 0.103E-01
gamma = 0.70386
trial = 0.81312
opt step = 0.56792 (harmonic = 0.56792) maximal distance =0.05359036
next E = -1786.457242 (d E = -2.82655)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3406376E+00 (-0.1523198E+02)
number of electron 1152.0000104 magnetization
augmentation part 77.1194020 magnetization
free energy = -0.178626866301E+04 energy without entropy= -0.178628025882E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2456927E+00 (-0.3313605E+00)
number of electron 1152.0000103 magnetization
augmentation part 77.1483554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
0.9212
free energy = -0.178651435575E+04 energy without entropy= -0.178652595156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4317376E-01 (-0.9102062E-02)
number of electron 1152.0000103 magnetization
augmentation part 77.1221203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
1.0370 1.8772
free energy = -0.178647118199E+04 energy without entropy= -0.178648277780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1731980E-01 (-0.6506348E-02)
number of electron 1152.0000103 magnetization
augmentation part 77.1036420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
2.0622 1.0117 1.0117
free energy = -0.178645386219E+04 energy without entropy= -0.178646545800E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1421882E-02 (-0.2742775E-02)
number of electron 1152.0000103 magnetization
augmentation part 77.1066955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
2.2021 1.1039 1.1039 0.5069
free energy = -0.178645528407E+04 energy without entropy= -0.178646687988E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3877305E-03 (-0.3229432E-03)
number of electron 1152.0000103 magnetization
augmentation part 77.1083888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
2.3036 1.1395 1.1395 0.8204 0.8204
free energy = -0.178645489634E+04 energy without entropy= -0.178646649215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.3549125E-03 (-0.1907381E-04)
number of electron 1152.0000103 magnetization
augmentation part 77.1091646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
2.6581 1.8179 1.2168 0.9638 0.9638 0.7571
free energy = -0.178645454143E+04 energy without entropy= -0.178646613724E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2853338E-03 (-0.5768344E-04)
number of electron 1152.0000103 magnetization
augmentation part 77.1096784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
2.9106 1.8005 1.8005 0.9468 0.9468 0.9488 0.7815
free energy = -0.178645425609E+04 energy without entropy= -0.178646585190E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.5257517E-04 (-0.3334739E-04)
number of electron 1152.0000103 magnetization
augmentation part 77.1091197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
2.9366 1.8146 1.8146 0.9912 0.9912 0.9337 0.7904 0.7904
free energy = -0.178645420352E+04 energy without entropy= -0.178646579933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1514508E-04 (-0.1848780E-04)
number of electron 1152.0000103 magnetization
augmentation part 77.1093389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
3.0576 1.9204 1.9204 0.9355 0.9355 1.0062 0.7946 0.6385 0.6385
free energy = -0.178645421866E+04 energy without entropy= -0.178646581447E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.4516056E-05 (-0.5127789E-06)
number of electron 1152.0000103 magnetization
augmentation part 77.1093389 magnetization
free energy = -0.178645421415E+04 energy without entropy= -0.178646580996E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 2.5862 XC(G=0): -8.8855 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14216.12234-13771.19860-13186.17678 128.49191 101.79758 -141.71371
Hartree 8550.68853 9040.91638 8745.27741 48.35804 37.74866 -72.58685
E(xc) -5280.78816 -5278.35701 -5278.22517 0.80242 0.16635 -0.31173
Local -11108.43097-12057.71211-12239.84793 -159.76323 -131.31533 209.68277
n-local -1027.73190 -1065.01771 -1016.36049 -4.66481 1.60035 0.14842
augment 553.67699 556.80532 546.10501 -0.47855 -0.34336 0.77167
Kinetic 21011.98900 21023.46305 20830.60093 -16.87213 -10.39341 11.99621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 20.4807152 -13.9011260 -61.4274437 -4.1263359 -0.7391556 7.9867685
in kB 11.0351704 -7.4900360 -33.0975896 -2.2233022 -0.3982628 4.3033336
external PRESSURE = -9.8508184 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.292E+02 0.123E+02 0.543E+02 0.178E-11 0.824E-12 0.135E-12 0.292E+02 -.122E+02 -.543E+02 -.238E-02 -.122E-02 -.268E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.53004 1.44049 0.04941 -0.665373 -0.161852 0.332905
3.88074 0.83137 5.44636 0.190248 -0.147851 -0.723190
0.85651 3.86389 1.81019 0.593075 0.457043 -0.145407
3.23499 3.36237 3.60956 0.441999 0.051789 -0.394267
1.52061 1.42043 7.23584 -0.000211 -0.310695 -0.656624
3.90755 0.92514 12.64664 -0.608221 -0.116406 -0.223931
0.87311 3.78488 9.08188 0.439376 -0.383926 -0.078903
3.24703 3.29666 10.87592 0.965557 0.048082 0.711920
1.55008 6.23406 0.02713 -0.442004 0.034838 0.508523
3.87521 5.68749 5.49096 -1.016195 0.146149 -1.029879
0.93872 8.68903 1.76530 0.243523 -0.098313 -0.759874
3.22374 8.08923 3.62004 -0.098226 0.120011 -0.426618
1.47892 6.20739 7.30812 -0.561277 -0.035256 0.100133
3.93071 5.66396 12.62578 -0.883125 0.140440 0.211853
0.82608 8.70140 9.07464 0.547446 -0.003806 0.319702
3.29094 8.20787 10.79863 0.118514 0.707811 0.206784
1.59415 11.04569 0.00747 -0.334151 -0.048666 0.064181
3.85376 10.46014 5.43364 -1.096523 -0.140403 -0.249464
0.85243 13.43287 1.80678 0.111969 -0.145540 0.472724
3.17375 12.83594 3.65750 0.633129 0.785330 0.111327
1.52229 11.05205 7.27597 -0.300594 -0.607587 0.146697
3.95280 10.56471 12.60280 0.120618 0.247326 -0.034630
0.84866 13.43117 9.06067 0.393340 -0.177449 -0.184015
3.26566 12.93937 10.84247 0.525633 0.112747 -0.543740
6.26523 1.38931 0.08390 -0.182930 -0.507853 -0.056675
8.77233 1.10372 5.45615 -0.947048 0.700425 -0.002712
5.63472 3.84062 1.80077 0.219554 -0.105395 0.686507
8.10396 3.48112 3.57518 0.936899 0.034052 0.378868
6.24383 1.48506 7.26552 -0.564142 -0.896092 0.057519
8.68555 0.92098 12.63828 0.125500 0.190635 0.592945
5.61927 3.80796 9.05573 0.281105 -0.622172 -0.625876
8.02872 3.38196 10.89267 0.379736 -0.381047 0.438925
6.29092 6.24417 0.01420 -0.588579 -0.195955 0.347150
8.74505 5.84971 5.46527 -0.666832 -0.119780 -0.773832
5.62096 8.60720 1.81967 0.438670 0.030710 -0.392919
8.15350 8.13223 3.65108 0.573589 0.518544 0.297911
6.29321 6.22133 7.27974 -0.608012 0.034814 -0.216529
8.68849 5.82152 12.61448 -0.143284 -0.040139 0.305062
5.66560 8.71387 9.03559 0.246500 -0.227312 0.315757
8.06439 8.20714 10.84740 0.357199 0.593779 -0.043655
6.33805 11.01439 0.04644 -0.492075 -0.061323 -0.722493
8.69251 10.58121 5.43697 -0.059256 0.002575 0.374912
5.58011 13.33738 1.79755 -0.250377 0.069461 -0.403952
7.94374 12.83581 3.48783 0.473731 -0.008146 0.312932
6.32509 11.05872 7.22396 0.030491 0.317630 0.414291
8.73195 10.57822 12.61829 -0.791683 0.340446 -0.032036
5.63755 13.42651 9.02549 0.635469 0.189963 0.124027
8.03327 12.95981 10.85865 -0.183624 0.117352 -0.405323
11.09933 1.44236 -0.01634 -0.583702 -0.407655 0.188312
13.51849 1.07154 5.39445 -0.436913 0.145554 -0.261173
10.45428 4.00358 1.78687 0.664845 -0.032090 -0.921149
12.83914 3.44955 3.56321 0.287348 0.393398 0.062469
11.09028 1.51150 7.33510 -0.657101 -0.030615 0.288034
13.53416 0.86892 12.65972 -0.786611 0.223935 0.412974
10.43589 3.89658 9.15720 0.687749 -0.781815 -0.702251
12.83278 3.26182 10.89998 0.907784 -0.060035 0.770516
11.13441 6.35075 0.00230 -0.089913 -0.934131 0.088269
13.47468 5.85639 5.44749 -1.118491 -0.160820 -0.643239
10.44236 8.67272 1.77046 0.221220 0.140367 0.385449
12.78632 8.24100 3.62616 0.141341 0.695307 0.107044
11.08221 6.25689 7.31634 -0.425503 0.143276 0.121729
13.52156 5.64862 12.63864 0.074937 -0.055891 0.193986
10.43204 8.67667 9.06487 0.679477 0.673568 0.066085
12.83123 8.14656 10.81176 0.423568 0.854309 0.138073
11.14490 11.08069 14.28833 -0.328758 0.004258 0.957527
13.39267 10.57730 5.45066 -0.786718 0.318758 -0.840574
10.33454 13.43919 1.69359 0.706135 -0.182968 0.158948
12.82590 13.03526 3.64496 0.677540 -0.823866 -0.041332
11.05444 11.08307 7.28053 -0.135435 0.301674 0.000876
13.56458 10.50831 12.60202 -0.273166 0.224134 -0.163569
10.43316 13.44823 9.10531 0.457254 0.155659 -0.568226
12.84735 12.90073 10.86065 0.452047 0.257132 -0.071912
1.51009 0.48157 1.36801 -0.145332 -0.235364 0.121698
0.91508 2.87181 0.51427 -0.022821 -0.081060 -0.009860
3.26884 4.24357 4.97947 0.478989 0.972183 0.768791
4.15894 4.08453 2.43649 0.324216 0.115416 -0.377612
1.71686 3.26186 3.05657 -0.214441 0.098693 -0.064398
3.01352 1.54448 6.61111 -0.860244 0.154355 0.846085
0.62437 0.78889 6.00310 0.468566 0.248345 0.055721
1.42732 0.50484 8.57541 -0.133148 -0.416990 0.170149
3.89457 1.87433 11.32608 -0.143372 0.246695 -0.214378
0.99265 2.88905 7.72237 0.109753 -0.008313 0.064484
3.26646 4.22155 12.23032 0.060458 -0.220331 -0.251196
4.12339 3.93681 9.64624 -0.361606 0.144497 0.364664
1.75404 3.15853 10.30954 -0.648230 0.133708 -0.291409
3.02305 1.58612 13.85281 0.369986 -0.077327 -0.116058
0.66365 0.75377 13.22559 -0.027712 0.133252 -0.141498
1.51856 5.28885 1.36078 -0.122418 -0.252716 -0.025432
3.81469 6.65103 4.13280 -0.076813 -0.215556 0.485189
0.95105 7.69091 0.46520 0.101098 -0.476527 -0.337905
3.18188 9.00656 4.95914 -0.008157 0.602342 0.224933
4.13069 8.79531 2.43277 -0.565202 -0.254350 0.247838
1.73745 7.93088 2.96253 0.686314 0.006810 0.770122
2.97992 6.35117 6.70406 -0.016811 -0.345828 -0.013873
0.55337 5.60331 6.08555 0.529596 0.261238 0.312474
1.43854 5.24487 8.63697 -0.126441 0.116098 -0.092837
0.87744 7.63781 7.82405 0.222854 -0.246629 -0.173091
3.35515 9.12446 12.16355 0.024832 -0.251313 -0.223805
4.16917 8.93226 9.59867 -0.232079 0.011449 -0.065093
1.74761 8.08821 10.29002 -0.195760 0.172061 -0.109378
3.05652 6.37252 13.82325 -0.137651 -0.136413 -0.073058
0.64321 5.51303 13.25795 -0.060474 0.096067 -0.139595
1.69891 10.05441 1.28320 0.209394 0.076305 -0.017269
3.73830 11.39569 4.10119 0.072285 -0.136777 -0.075049
0.93308 12.45666 0.50555 -0.024594 -0.235143 -0.155259
3.21419 13.77401 5.01469 0.186636 -0.411337 -0.301645
4.07181 13.44319 2.39489 -0.079945 -0.292794 0.255953
1.68662 12.75483 3.04975 -0.311224 0.207845 -0.156864
3.03258 11.19272 6.67184 0.517600 -0.342462 0.005944
1.45581 10.12172 8.64141 0.244813 0.070717 -0.077838
3.90325 11.51634 11.27755 -0.017622 -0.149841 -0.024428
0.87523 12.46491 7.73915 0.072828 0.486471 0.188077
3.30479 13.87642 12.15642 -0.007489 0.459884 0.531626
4.14936 13.60956 9.63114 -0.290537 -0.224400 0.093150
1.76008 12.79089 10.26156 -0.115167 0.205042 -0.046852
3.08196 11.26076 13.79103 -0.061399 0.002359 -0.017102
0.69929 10.38263 13.17418 -0.134720 0.251181 0.012024
6.14983 0.44120 1.41873 0.029653 0.037502 -0.097111
8.80432 2.06873 4.07719 -0.225682 0.476937 -0.156672
5.65705 2.82091 0.54402 0.019126 -0.039217 -0.260180
8.05265 4.48276 4.88605 0.098847 -0.072870 -0.193078
8.97459 4.20926 2.38599 -1.039817 -0.350278 0.827229
6.60667 3.22423 2.99900 -0.087194 0.198806 -0.154016
5.36226 0.72732 6.10050 0.360079 0.196446 0.088914
6.24593 0.48823 8.57408 0.108592 -0.144704 0.066514
8.62957 1.93176 11.38061 -0.335123 1.009213 -0.705234
5.50231 2.84778 7.74641 -0.455898 0.714081 0.665203
8.09981 4.35359 12.20994 -0.013124 0.021956 -0.103093
8.93980 4.05497 9.71955 -0.233754 0.064664 0.109584
6.54082 3.20612 10.26162 0.276207 0.123961 0.280342
7.78045 1.53240 13.87440 -0.262531 -0.170135 0.313751
5.39211 0.74236 13.23948 0.403038 0.209809 0.162736
6.28743 5.23649 1.31193 0.089265 0.350749 -0.178610
8.93510 6.80519 4.16066 0.298255 -0.441660 0.529107
5.66238 7.67522 0.46034 -0.043232 -0.233158 -0.185251
8.19958 9.10010 4.98134 -0.202877 0.246393 0.141956
8.95339 8.85705 2.40749 0.136435 -0.288711 -0.325551
7.76821 6.45127 6.63731 -0.176365 -0.052770 0.202583
5.38611 5.58472 6.05136 0.235732 0.292081 0.314599
6.25878 5.22461 8.56758 0.034066 0.150737 -0.044848
8.61110 6.75023 11.28948 -0.047440 -0.030707 -0.235066
5.65301 7.63997 7.80071 0.268363 -0.448193 -0.367562
8.11990 9.14038 12.18368 -0.042639 -0.210182 -0.123915
8.94143 8.88830 9.64576 -0.206243 -0.301668 0.061208
6.57828 8.05978 10.22929 -0.137553 0.117102 0.197567
7.79554 6.43511 13.84147 0.306133 -0.091115 -0.175729
5.41262 5.50998 13.24772 0.501181 -0.102540 0.013308
6.26140 10.03787 1.33738 -0.120278 -0.216132 0.336642
8.61215 11.43230 4.03453 -0.080057 0.142093 0.043494
5.68721 12.45389 0.44136 0.048316 -0.161694 -0.116225
8.76089 13.45808 2.16505 -0.330589 -0.264732 0.197400
6.44722 12.61175 2.94627 -0.125476 -0.257490 0.185007
7.83552 11.30600 6.64897 0.343572 -0.392744 -0.258070
6.29981 10.11081 8.56914 0.333073 0.107474 -0.015866
8.65290 11.53774 11.30692 0.033436 -0.240950 0.064836
5.65194 12.45449 7.72688 0.066041 -0.216356 -0.294943
8.05533 13.90131 12.17629 -0.293324 -0.319506 0.043559
8.94121 13.64211 9.68862 0.018075 -0.042287 -0.038759
6.54226 12.78159 10.23900 0.143246 0.193859 0.077012
7.85522 11.20881 13.85898 0.085297 -0.344501 0.063159
5.46655 10.39013 13.17911 -0.047988 0.155147 -0.033994
10.97450 0.53220 1.34977 -0.526603 -0.118774 -0.016480
13.45229 2.03033 4.04355 0.182621 -0.143389 0.056666
12.83324 4.44977 4.87222 0.300097 0.402712 0.136403
13.73419 4.11148 2.36792 0.069877 -0.252831 -0.180024
11.34527 3.30641 2.95423 0.253540 -0.122966 0.455854
10.23791 0.81774 6.09893 0.521023 0.102655 -0.029107
11.04042 0.51630 8.63208 -0.041854 -0.489073 0.158881
13.45158 1.82321 11.34549 -0.187555 0.347432 -0.345212
10.39630 2.91846 7.84490 -0.134825 0.178003 0.423088
12.87236 4.18850 12.26327 0.088670 -0.292871 -0.314305
13.72375 3.83378 9.63689 0.077080 -0.040553 -0.051903
11.32670 3.19423 10.34740 -0.512139 0.323564 -0.272079
12.64506 1.50370 13.89019 0.483062 -0.364599 -0.411920
10.21153 0.72387 13.16699 -0.288216 -0.085252 -0.338149
11.09052 5.45037 1.37578 0.054729 0.410719 -0.390043
13.46613 6.87186 4.16957 0.221424 -0.497546 0.410168
10.49271 7.76576 0.42261 -0.058819 0.291736 -0.093879
12.63151 9.21127 4.93673 -0.276441 0.205614 0.086083
11.32251 7.98415 2.97239 -0.646878 0.078175 -0.398784
12.56265 6.43781 6.68860 0.146114 -0.211405 -0.021182
10.17479 5.58071 6.14273 0.290328 -0.091882 0.269469
11.07242 5.30838 8.65068 0.071833 -0.051899 0.143817
10.44850 7.69084 7.77876 0.210135 -0.518638 -0.307197
12.93449 9.06775 12.17606 0.218239 -0.056167 -0.085872
13.68723 8.88926 9.60454 0.018721 -0.065044 -0.159721
11.29342 8.05720 10.31082 -0.258034 0.198492 -0.231938
12.66183 6.38664 13.81806 -0.663609 0.087535 0.265822
10.22824 5.74584 13.13517 0.015600 0.161682 0.180064
11.03831 10.11718 1.25356 -0.319893 -0.141228 -0.052241
13.51344 11.63437 4.19845 0.104526 0.170474 0.083508
10.58409 12.54292 0.32572 -0.189336 -0.030433 -0.066244
12.84513 14.04833 4.90610 0.047072 0.524098 0.412634
13.72358 13.64222 2.39538 0.137993 -0.286519 -0.224211
12.52611 11.29467 6.64035 0.008145 -0.067560 0.426291
10.17601 10.43340 6.08332 -0.469518 0.166282 -0.699331
11.04886 10.11507 8.57330 -0.114983 -0.843700 0.507447
13.47010 11.46414 11.27297 0.010181 -0.303204 0.189909
10.40459 12.49015 7.78211 0.211374 0.083345 -0.005567
12.91954 13.81844 12.20196 0.065443 0.086634 0.140045
13.73342 13.59346 9.67211 0.123873 -0.122943 -0.258747
11.34003 12.76993 10.28198 0.035785 0.147604 0.124572
12.68760 11.17153 13.82085 0.010263 -0.252536 -0.116414
10.26122 10.42024 13.10822 -0.003416 -0.028993 -0.340640
3.96884 1.73552 3.85689 0.624819 -0.452296 -0.666350
4.04114 6.60138 11.08940 1.100034 -0.156755 -0.945849
0.62276 10.10490 6.00876 0.887385 -1.121930 0.498862
7.85575 2.04281 6.70834 0.759934 0.985156 0.248354
6.50589 7.67840 3.11321 -0.390993 -0.949863 -0.201103
7.86692 13.94303 4.95580 0.067746 -0.200967 -0.095789
5.51949 10.08598 5.92670 0.630661 -0.933468 0.010627
10.36883 3.08395 0.20248 -0.595346 0.335406 -0.556010
12.69006 2.00442 6.73223 0.867235 0.713618 -0.250492
13.68282 9.16065 2.32179 -0.547163 0.762707 0.271964
13.57439 6.53120 11.06383 0.924833 -0.257945 -1.033108
11.18705 12.56073 3.06161 -0.623484 -0.783730 -0.308133
3.60564 1.06153 3.04177 0.025484 0.533950 0.457219
3.78851 5.92992 10.24023 -0.057282 0.392435 0.315162
0.55127 9.09446 6.50426 -0.272950 0.725869 -0.461901
7.79878 3.07980 6.27608 -0.372193 -0.712002 0.449309
6.55619 6.66234 2.61566 0.399929 0.744447 0.502441
7.58581 0.29578 4.14817 0.729431 -0.169124 -0.098450
5.56974 9.05129 6.37417 -0.397551 0.729506 -0.435044
10.74995 3.74484 13.76708 -0.018650 -0.504193 0.448873
12.61019 3.02614 6.25936 -0.351591 -0.710887 0.490426
13.71063 10.19540 2.77059 0.407409 -0.652945 -0.344273
13.21515 5.85657 10.25649 -0.025526 0.423265 0.310377
11.20922 11.50902 2.62133 0.392027 1.010563 0.587468
5.04805 1.88576 3.59592 -0.528072 -0.153426 0.403340
5.14438 6.81553 10.93067 -0.916017 -0.239114 0.284571
1.34768 9.86460 5.21223 -0.561430 0.323863 -0.165734
8.56894 2.19855 7.55148 -0.733385 -0.226360 -0.178905
5.78283 7.44342 3.91211 0.438521 0.350586 0.149789
8.89373 13.52434 5.12666 0.326858 0.570945 -0.670081
6.20724 9.97930 5.07318 -0.425826 0.305539 -0.084553
9.28499 2.94065 14.31481 0.694193 0.170802 0.432446
13.43430 2.19263 7.53136 -0.592712 -0.317441 -0.114196
12.97093 9.32345 1.49520 0.462865 -0.302041 -0.052398
0.27907 6.70198 10.79526 -0.755751 -0.199722 0.439683
10.45978 12.40596 3.87954 0.575218 0.332123 0.019973
-----------------------------------------------------------------------------------
total drift: 0.046884 0.067381 0.005083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1786.4542141454 eV
energy without entropy= -1786.4658099561 energy(sigma->0) = -1786.45807942
d Force = 0.5271574E+00[ 0.528E-03, 0.105E+01] d Energy = 0.5261898E+00 0.968E-03
d Force = 0.3708729E+02[ 0.365E+02, 0.377E+02] d Ewald = 0.3708803E+02-0.744E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1100693E+00 (-0.5723099E+02)
number of electron 1151.9999901 magnetization
augmentation part 77.1117083 magnetization
free energy = -0.178656428794E+04 energy without entropy= -0.178657588375E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1038855E+01 (-0.1287655E+01)
number of electron 1151.9999903 magnetization
augmentation part 77.1973234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
0.9209
free energy = -0.178760314289E+04 energy without entropy= -0.178761473870E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1381217E+00 (-0.3540448E-01)
number of electron 1151.9999903 magnetization
augmentation part 77.1385367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
0.9991 2.0218
free energy = -0.178746502118E+04 energy without entropy= -0.178747661699E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5864618E-01 (-0.2724847E-01)
number of electron 1151.9999903 magnetization
augmentation part 77.1206946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
2.1522 0.9153 0.9153
free energy = -0.178740637500E+04 energy without entropy= -0.178741797081E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4021102E-02 (-0.1224574E-01)
number of electron 1151.9999903 magnetization
augmentation part 77.1203877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
2.2219 0.9875 0.9875 0.5099
free energy = -0.178741039610E+04 energy without entropy= -0.178742199191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2026029E-02 (-0.2192331E-02)
number of electron 1151.9999903 magnetization
augmentation part 77.1211778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
2.3242 1.0975 1.0975 0.7777 0.7777
free energy = -0.178740837007E+04 energy without entropy= -0.178741996589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1758766E-02 (-0.9349581E-04)
number of electron 1151.9999903 magnetization
augmentation part 77.1228348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
2.7021 1.9202 1.1209 0.8118 0.8708 0.8708
free energy = -0.178740661131E+04 energy without entropy= -0.178741820712E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1583976E-02 (-0.3022722E-03)
number of electron 1151.9999903 magnetization
augmentation part 77.1242745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
2.9782 2.0243 1.5273 0.8497 0.8497 0.9207 0.8429
free energy = -0.178740502733E+04 energy without entropy= -0.178741662314E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2107445E-03 (-0.1900416E-03)
number of electron 1151.9999903 magnetization
augmentation part 77.1225691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
3.0676 1.8977 1.8977 0.8924 0.8924 0.9714 0.8161 0.8161
free energy = -0.178740481659E+04 energy without entropy= -0.178741641240E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.8857236E-04 (-0.1091004E-03)
number of electron 1151.9999903 magnetization
augmentation part 77.1232919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
3.0957 2.1029 1.6782 0.8655 0.8655 1.0181 0.8144 0.5612 0.5612
free energy = -0.178740490516E+04 energy without entropy= -0.178741650097E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1446033E-04 (-0.2301524E-05)
number of electron 1151.9999903 magnetization
augmentation part 77.1233558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
3.8146 2.1723 2.1165 1.0570 1.0570 1.0627 0.9915 0.8643 0.8537 0.8537
free energy = -0.178740489070E+04 energy without entropy= -0.178741648651E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1390696E-04 (-0.1543558E-04)
number of electron 1151.9999903 magnetization
augmentation part 77.1236647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
4.4743 2.5883 1.8782 1.5191 1.0027 1.0027 0.8454 0.8454 0.9306 0.9306
0.5889
free energy = -0.178740487679E+04 energy without entropy= -0.178741647260E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1472203E-05 (-0.1908538E-05)
number of electron 1151.9999903 magnetization
augmentation part 77.1236647 magnetization
free energy = -0.178740487532E+04 energy without entropy= -0.178741647113E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.1194 2 -86.5361 3 -87.0918 4 -86.6590 5 -86.8573
6 -87.0156 7 -87.1924 8 -87.0192 9 -87.0039 10 -87.1991
11 -86.5448 12 -87.1771 13 -87.1914 14 -86.4153 15 -87.0589
16 -86.4431 17 -87.0098 18 -86.3010 19 -87.0850 20 -87.0961
21 -86.3185 22 -86.9750 23 -86.8019 24 -86.9992 25 -87.2753
26 -86.6004 27 -87.3252 28 -87.2691 29 -86.3708 30 -87.2504
31 -86.9658 32 -86.9371 33 -86.9362 34 -87.1346 35 -86.6486
36 -86.5559 37 -87.1493 38 -87.0744 39 -87.0510 40 -86.9571
41 -87.1126 42 -87.1462 43 -87.1761 44 -86.9930 45 -86.3615
46 -86.9407 47 -86.9304 48 -86.9282 49 -86.6299 50 -86.3645
51 -86.7089 52 -87.1525 53 -86.4586 54 -87.0147 55 -87.0190
56 -87.2337 57 -87.1090 58 -87.2443 59 -87.1602 60 -86.6611
61 -87.0569 62 -86.6240 63 -86.9257 64 -86.3872 65 -87.2275
66 -86.3701 67 -86.5990 68 -86.4757 69 -87.0788 70 -87.0009
71 -86.9718 72 -86.9818 73 -73.0732 74 -73.0505 75 -73.0153
76 -73.0709 77 -72.9946 78 -72.6856 79 -72.6727 80 -72.8219
81 -73.0126 82 -72.9722 83 -72.8875 84 -72.9472 85 -73.0522
86 -72.9890 87 -72.9854 88 -72.9445 89 -73.1532 90 -72.9886
91 -72.7952 92 -72.9819 93 -72.9304 94 -72.9706 95 -73.0534
96 -73.1377 97 -73.0373 98 -72.8702 99 -72.7464 100 -73.1096
101 -72.8769 102 -72.8718 103 -72.8094 104 -72.8000 105 -72.9781
106 -72.9105 107 -73.1192 108 -72.9326 109 -72.6182 110 -72.7453
111 -72.8803 112 -72.7353 113 -72.9428 114 -72.8762 115 -72.7526
116 -72.8757 117 -72.9010 118 -73.2762 119 -73.1293 120 -73.1992
121 -73.1258 122 -72.9824 123 -73.1654 124 -72.7651 125 -72.8246
126 -73.1116 127 -72.5649 128 -72.9150 129 -72.7792 130 -72.9238
131 -73.2091 132 -73.0295 133 -73.1111 134 -72.8618 135 -72.8967
136 -72.9921 137 -72.9742 138 -73.0311 139 -72.9751 140 -73.0271
141 -72.9377 142 -73.0534 143 -72.8997 144 -72.8672 145 -73.0478
146 -72.9528 147 -72.7752 148 -73.0040 149 -73.1140 150 -73.0595
151 -72.8359 152 -72.8697 153 -72.8440 154 -72.7775 155 -72.8314
156 -72.7668 157 -73.0641 158 -72.8280 159 -72.8917 160 -72.9559
161 -72.9382 162 -72.9782 163 -72.8396 164 -73.1902 165 -73.0515
166 -73.0171 167 -72.8672 168 -72.9669 169 -73.0435 170 -72.8066
171 -73.1101 172 -73.1105 173 -73.0985 174 -73.0694 175 -72.9147
176 -73.0636 177 -73.1683 178 -73.0204 179 -72.7786 180 -72.9843
181 -73.0183 182 -72.9844 183 -73.0286 184 -72.8720 185 -72.8931
186 -72.7232 187 -72.8177 188 -73.0379 189 -72.9942 190 -73.2049
191 -72.8380 192 -72.9410 193 -72.6947 194 -72.8523 195 -72.8467
196 -73.0011 197 -72.9865 198 -72.8652 199 -72.9728 200 -72.8995
201 -72.7932 202 -72.8646 203 -73.0787 204 -72.9707 205 -50.0597
206 -49.8044 207 -49.7049 208 -49.7713 209 -50.0422 210 -50.4796
211 -49.8220 212 -50.1268 213 -49.8000 214 -50.1118 215 -49.9394
216 -49.9797 217 -34.4346 218 -34.2329 219 -34.2195 220 -34.2911
221 -34.3325 222 -36.0658 223 -34.2753 224 -34.4045 225 -34.1580
226 -34.4503 227 -34.3501 228 -34.2334 229 -34.4754 230 -34.2646
231 -34.2834 232 -34.4395 233 -34.4565 234 -35.8801 235 -34.4093
236 -34.4558 237 -34.2882 238 -34.5137 239 -34.4460 240 -34.5007
E-fermi : 2.2765 XC(G=0): -8.8768 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7154 2.00000
2 -18.5639 2.00000
3 -18.5242 2.00000
4 -18.5059 2.00000
5 -18.4697 2.00000
6 -18.4501 2.00000
7 -18.4055 2.00000
8 -18.3681 2.00000
9 -18.3457 2.00000
10 -18.3381 2.00000
11 -18.3194 2.00000
12 -18.3046 2.00000
13 -18.2873 2.00000
14 -18.2497 2.00000
15 -18.2266 2.00000
16 -18.2169 2.00000
17 -18.1990 2.00000
18 -18.1556 2.00000
19 -18.1312 2.00000
20 -18.1137 2.00000
21 -18.0836 2.00000
22 -18.0687 2.00000
23 -18.0485 2.00000
24 -18.0412 2.00000
25 -18.0061 2.00000
26 -17.9811 2.00000
27 -17.9646 2.00000
28 -17.8928 2.00000
29 -17.8857 2.00000
30 -17.8637 2.00000
31 -17.8307 2.00000
32 -17.7888 2.00000
33 -17.7597 2.00000
34 -17.7415 2.00000
35 -17.7154 2.00000
36 -17.6965 2.00000
37 -17.6712 2.00000
38 -17.6267 2.00000
39 -17.6002 2.00000
40 -17.5693 2.00000
41 -17.5431 2.00000
42 -17.5287 2.00000
43 -17.4775 2.00000
44 -17.4521 2.00000
45 -17.4305 2.00000
46 -17.3721 2.00000
47 -17.3562 2.00000
48 -17.3361 2.00000
49 -17.3198 2.00000
50 -17.3133 2.00000
51 -17.2906 2.00000
52 -17.2771 2.00000
53 -17.2519 2.00000
54 -17.2115 2.00000
55 -17.1918 2.00000
56 -17.1826 2.00000
57 -17.1777 2.00000
58 -17.1564 2.00000
59 -17.1412 2.00000
60 -17.1392 2.00000
61 -17.1011 2.00000
62 -17.0981 2.00000
63 -17.0751 2.00000
64 -17.0623 2.00000
65 -17.0102 2.00000
66 -16.9836 2.00000
67 -16.9732 2.00000
68 -16.9212 2.00000
69 -16.9039 2.00000
70 -16.8774 2.00000
71 -16.8680 2.00000
72 -16.8524 2.00000
73 -16.8424 2.00000
74 -16.8310 2.00000
75 -16.8149 2.00000
76 -16.8095 2.00000
77 -16.7926 2.00000
78 -16.7878 2.00000
79 -16.7748 2.00000
80 -16.7711 2.00000
81 -16.7620 2.00000
82 -16.7528 2.00000
83 -16.7502 2.00000
84 -16.7451 2.00000
85 -16.7430 2.00000
86 -16.7358 2.00000
87 -16.7285 2.00000
88 -16.7214 2.00000
89 -16.7184 2.00000
90 -16.7140 2.00000
91 -16.7067 2.00000
92 -16.6982 2.00000
93 -16.6967 2.00000
94 -16.6893 2.00000
95 -16.6803 2.00000
96 -16.6703 2.00000
97 -16.6640 2.00000
98 -16.6572 2.00000
99 -16.6523 2.00000
100 -16.6503 2.00000
101 -16.6452 2.00000
102 -16.6407 2.00000
103 -16.6395 2.00000
104 -16.6365 2.00000
105 -16.6294 2.00000
106 -16.6289 2.00000
107 -16.6251 2.00000
108 -16.6229 2.00000
109 -16.6189 2.00000
110 -16.6089 2.00000
111 -16.5976 2.00000
112 -16.5891 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14523.78245-13679.83950-12856.10112 174.11663 79.77456 -167.81273
Hartree 8622.36853 9011.15576 8786.39985 56.42444 37.17141 -81.55497
E(xc) -5282.76060 -5283.13353 -5282.83982 0.63998 0.25428 -0.24658
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Total 5.0674254 28.9933595 -32.7914717 1.7859303 -3.5820298 6.1561858
in kB 2.7303687 15.6218501 -17.6683027 0.9622733 -1.9300258 3.3170013
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.149E+02 0.189E+02 0.471E+02 -.122E-11 0.222E-12 0.111E-11 0.149E+02 -.189E+02 -.472E+02 0.539E-02 -.418E-02 0.422E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48182 1.41869 0.05607 0.550822 -0.115559 -0.325349
3.86931 0.83591 5.43311 -0.109533 0.398664 0.094692
0.90683 3.85970 1.81892 -0.619750 -0.143698 -0.372375
3.28828 3.38980 3.58986 -0.442103 -0.344998 0.372903
1.49157 1.39498 7.21995 0.371649 -0.257612 0.112480
3.86355 0.93583 12.64708 0.568016 0.286672 -0.057850
0.91604 3.75661 9.08441 -0.294911 -0.085188 -0.600661
3.29312 3.30999 10.89256 -0.525164 0.165193 -0.303434
1.50872 6.22670 0.03747 0.683355 -0.638395 -0.371680
3.81592 5.71382 5.46446 0.501850 0.047371 0.859620
0.97257 8.67185 1.74983 -0.514034 0.254096 -0.055194
3.25159 8.11374 3.60449 -0.683785 -0.093693 0.695221
1.42628 6.18555 7.31368 0.637211 0.437535 -0.118508
3.88220 5.67435 12.63195 0.858949 0.328730 -0.862343
0.88570 8.68498 9.09690 -1.023377 0.437797 -0.818907
3.31971 8.24861 10.78546 0.024329 -0.924528 0.073904
1.55991 11.03295 0.00911 0.282399 0.115568 -0.513388
3.79730 10.46287 5.42439 1.305784 -0.076795 0.770036
0.87843 13.41271 1.82350 -0.513155 -0.115828 -0.101130
3.21734 12.86811 3.65691 -0.250489 -0.908902 -0.067076
1.50655 11.01418 7.28066 0.309087 0.549116 -0.493510
3.92396 10.57818 12.60292 0.157581 -0.067684 -0.164014
0.89070 13.40796 9.04755 -0.228763 0.086878 0.190751
3.31549 12.95900 10.83044 -0.989904 -0.002255 -0.003097
6.22784 1.36204 0.08280 0.399128 0.130572 -0.291977
8.71955 1.14860 5.45556 0.534439 -0.509646 1.271761
5.67061 3.82246 1.81249 0.439505 0.564135 -0.053275
8.15590 3.48661 3.58520 -0.601820 -0.061255 0.292505
6.20320 1.45045 7.27002 0.751048 1.027740 0.348138
8.65087 0.93984 12.64814 0.025643 0.074054 -0.327431
5.65242 3.78565 9.05592 -0.367397 0.055210 0.221848
8.07182 3.38852 10.90205 -0.618277 1.064800 -0.426622
6.24783 6.22185 0.01990 0.570703 0.019982 -0.576632
8.69704 5.85722 5.45424 0.477676 -0.262229 0.549325
5.64753 8.58744 1.80633 -0.086153 -0.301863 0.299350
8.19916 8.15396 3.66603 -0.702482 -0.239620 -0.031124
6.24274 6.20172 7.27228 0.272120 0.151421 -0.072962
8.65351 5.84244 12.62158 0.391519 -0.222668 -0.300918
5.70954 8.69228 9.04840 -0.620315 0.173904 -0.252946
8.09807 8.23197 10.83648 -0.403262 -0.045133 0.172383
6.28857 10.99203 0.03055 0.696880 -0.291666 -0.153980
8.65735 10.58866 5.44313 0.213032 0.231392 -0.010888
5.59973 13.32696 1.77861 -0.290755 -0.523832 0.321421
7.97580 12.84737 3.50580 -0.964506 -0.134575 -0.222927
6.32209 11.04815 7.23727 -0.348990 -0.302814 -0.608790
8.68232 10.59547 12.61797 0.210827 -0.145500 -0.020589
5.68555 13.42054 9.02268 -0.391878 -0.402863 0.102177
8.05240 12.98468 10.85149 0.222168 -0.775661 -0.550536
11.04904 1.40260 -0.01847 0.256635 0.560528 -0.260428
13.49715 1.09202 5.37673 0.296019 0.338535 0.876159
10.50066 3.99862 1.77130 -0.982841 -0.183841 -0.246056
12.88010 3.47579 3.56126 -0.502762 -0.317584 0.185500
11.03985 1.49183 7.33017 1.481422 0.708859 0.375372
13.47671 0.89791 12.67801 0.819307 -0.551241 -0.804675
10.48847 3.86327 9.14677 -1.198357 0.374707 -0.122332
12.88255 3.27931 10.91705 -0.317803 -0.124496 -0.904279
11.10503 6.31698 0.00849 -0.266094 0.626816 -0.962193
13.42198 5.86957 5.42749 0.435934 -0.177210 0.914362
10.46968 8.65196 1.78386 -0.961084 0.466974 -0.447732
12.79753 8.27208 3.63601 -0.264796 -0.012848 -0.295575
11.04840 6.23577 7.31534 0.250963 0.314245 0.389712
13.49425 5.65321 12.64669 0.339085 0.560418 -0.763216
10.48590 8.68256 9.07173 -1.021268 -0.932733 0.053388
12.88139 8.19316 10.79990 -0.470102 -0.705498 -0.084171
11.09917 11.06389 14.30985 0.138923 -0.080167 -0.179859
13.34237 10.58829 5.42810 1.433243 -0.006342 0.794217
10.35743 13.42207 1.69398 -0.147228 -0.323331 0.815172
12.87770 13.01136 3.65345 -0.934899 0.689554 0.013333
11.02773 11.07431 7.27059 0.283753 -0.130583 0.352174
13.51506 10.52887 12.60729 0.607863 -0.268304 -0.364166
10.48123 13.44948 9.08623 -0.553103 -0.521596 0.699474
12.89164 12.92444 10.85565 -0.122377 -0.113232 -0.353297
1.49942 0.46651 1.37502 -0.134154 -0.035490 0.052582
0.92120 2.86381 0.51013 -0.108650 0.347905 0.437738
3.29746 4.25641 4.98206 0.128494 0.037851 -0.063878
4.18126 4.08574 2.41074 0.321313 0.251974 -0.436991
1.73482 3.28010 3.07454 0.418116 0.024103 0.169141
2.99316 1.52705 6.63380 0.086890 -0.271406 -0.048688
0.62708 0.81237 5.97949 -0.183672 -0.061059 -0.521919
1.40743 0.48951 8.58002 0.171818 0.180687 -0.371609
3.88290 1.87879 11.31604 0.107924 -0.400603 0.206581
1.00947 2.86445 7.70992 -0.016782 0.533162 0.520048
3.27552 4.22234 12.23288 -0.123417 -0.275948 0.089289
4.13063 3.94237 9.65053 0.317845 0.052713 0.137749
1.75550 3.17532 10.32923 0.603436 -0.045636 0.385790
3.01618 1.57348 13.86867 -0.618305 -0.022690 0.371712
0.64430 0.76944 13.19744 -0.360928 0.235884 0.092019
1.51039 5.28099 1.36314 0.130200 0.262030 -0.105138
3.80282 6.66001 4.14762 -0.288949 0.656754 -0.503014
0.96197 7.67463 0.45746 -0.217345 0.246673 -0.063127
3.17743 9.03837 4.96246 -0.488818 -0.974365 -0.755809
4.12968 8.77625 2.41690 0.212848 -0.086198 -0.319013
1.74429 7.95086 2.98263 0.664477 -0.071746 0.519636
2.96082 6.32517 6.72483 -0.443767 -0.322639 -0.090674
0.53900 5.63287 6.07727 -0.572937 0.066599 -0.494513
1.42016 5.23970 8.63460 -0.121206 -0.163162 0.139816
0.89428 7.64325 7.81379 0.169777 0.113391 0.399799
3.36943 9.11556 12.14863 0.059450 0.577391 0.569704
4.17553 8.93062 9.58270 0.545013 0.316084 -0.628358
1.75382 8.10638 10.31539 0.393749 0.010708 0.396768
3.04090 6.34719 13.82455 -1.160822 0.258274 0.809695
0.62537 5.52090 13.24571 0.004793 0.099641 0.177915
1.71270 10.04776 1.28241 0.137669 -0.035842 -0.071300
3.72850 11.38135 4.10731 -0.276769 1.211997 -0.988886
0.93565 12.45005 0.50091 -0.127668 0.054200 0.258022
3.23326 13.76863 5.00605 0.265835 -0.008712 0.165630
4.08002 13.43409 2.38777 0.401811 -0.120735 -0.214652
1.69192 12.77588 3.06741 0.564073 0.017274 0.399818
3.04541 11.16357 6.69219 -0.349393 -0.041455 0.426533
1.45648 10.13075 8.62953 0.197501 -0.818687 0.944010
3.89643 11.51513 11.27376 0.014543 0.010580 -0.051274
0.89406 12.46053 7.73793 0.244445 -0.218558 -0.395508
3.30567 13.89054 12.17750 -0.161614 -0.608727 -0.398218
4.16580 13.58995 9.60831 0.343065 -0.011838 -0.213335
1.76241 12.81171 10.27872 1.002522 0.058702 0.402096
3.07232 11.26173 13.80463 -0.421985 -0.163183 0.005774
0.67200 10.40645 13.15596 -0.060254 0.168007 0.290024
6.13553 0.43377 1.41446 0.062474 -0.041352 0.087185
8.78695 2.05850 4.09626 0.000762 0.863956 -0.842842
5.66385 2.81070 0.53832 -0.009854 0.288945 0.166809
8.05659 4.47342 4.88847 0.048846 -0.128894 -0.163840
8.96467 4.19813 2.39119 0.908862 -0.197145 -0.319286
6.62051 3.24639 3.02146 0.392660 0.005762 0.060554
5.35711 0.75135 6.09963 -0.314404 -0.341324 -0.676025
6.24273 0.48471 8.58013 0.289196 -0.023887 0.103224
8.60891 1.96661 11.36319 0.347569 -1.390540 0.824825
5.48325 2.84804 7.75754 -0.165104 -0.286122 0.116119
8.11060 4.35963 12.20902 0.007324 0.191609 0.185015
8.94623 4.04788 9.70965 0.933878 -0.027114 -0.369397
6.56657 3.22605 10.28614 0.003940 0.043744 0.005898
7.76975 1.51394 13.90864 -0.273875 -0.216008 0.139539
5.38450 0.75690 13.22266 -0.258567 0.092150 -0.192848
6.28797 5.26235 1.31747 -0.249538 -0.952489 0.533044
8.95644 6.80667 4.17391 0.195674 -0.098621 0.211130
5.66865 7.66294 0.44836 -0.346108 0.260597 -0.003929
8.19346 9.10804 4.98950 -0.089213 0.191242 0.169324
8.95085 8.82534 2.38949 0.674294 -0.034270 -0.489710
7.74494 6.43224 6.65717 -0.118175 -0.148218 -0.155717
5.36406 5.61156 6.04181 -0.810214 0.067447 -0.413804
6.24781 5.21760 8.56474 0.023567 0.063375 -0.038389
8.59551 6.75884 11.27467 0.091739 -0.296531 0.223269
5.67263 7.63447 7.78987 0.048306 0.194042 0.260231
8.12461 9.13894 12.18335 -0.131263 -0.077417 -0.022287
8.94739 8.87165 9.62688 0.669636 -0.089680 -0.446869
6.57426 8.07074 10.26706 0.335230 0.195921 0.265977
7.78438 6.41857 13.85737 -0.359436 0.045603 0.190702
5.40814 5.50931 13.22515 -0.295651 -0.091972 -0.104569
6.24456 10.02271 1.34984 -0.031147 0.508456 -0.383682
8.60856 11.44680 4.03180 0.103993 -0.508468 0.555705
5.69623 12.44250 0.41717 -0.251686 0.367217 0.282211
8.76481 13.42584 2.16563 0.170944 0.019553 0.022245
6.44961 12.60209 2.96014 0.230246 0.189890 -0.050692
7.83185 11.28218 6.67074 0.529782 -0.080361 -0.234591
6.30768 10.11541 8.56616 0.225430 -0.573609 0.624063
8.64437 11.53097 11.30234 -0.306056 0.471711 -0.264699
5.66521 12.44188 7.71812 -0.016017 0.573877 0.206534
8.04902 13.89139 12.17547 -0.075046 0.606674 0.484712
8.95895 13.62700 9.66619 0.329968 -0.020803 -0.113164
6.55386 12.79974 10.25738 0.059770 0.145045 -0.053837
7.84164 11.18152 13.88186 -0.533808 -0.221422 0.299820
5.45094 10.40813 13.15045 -0.204519 -0.099596 -0.130840
10.93823 0.52067 1.33882 -0.354292 0.035909 0.277561
13.45560 2.03608 4.04417 0.116618 0.389158 -0.489253
12.85927 4.45209 4.87923 -0.041108 -0.066747 -0.367961
13.74632 4.08474 2.34427 0.659252 -0.012524 -0.452449
11.35382 3.31589 2.97022 0.683564 0.048368 0.446631
10.25078 0.84598 6.08628 -1.259017 -0.176688 -1.154097
11.03244 0.50446 8.63204 0.260776 0.269251 -0.123962
13.43810 1.82578 11.33399 -0.107504 -0.112906 0.152685
10.38688 2.90161 7.85107 -0.163813 0.024537 0.124868
12.88826 4.18593 12.25739 0.046658 -0.038414 0.360284
13.74945 3.82677 9.62028 -0.054806 -0.206525 0.279216
11.33449 3.22353 10.35876 0.890370 -0.089631 0.524827
12.62810 1.47632 13.89810 -0.873274 0.126660 0.698605
10.19135 0.72544 13.13737 -0.341903 -0.124312 -0.290877
11.08603 5.46171 1.36467 0.027033 -0.335005 0.600558
13.46066 6.88334 4.17569 -0.048842 0.175651 -0.190871
10.49998 7.77193 0.41926 0.174263 -0.214172 -0.096187
12.61189 9.23040 4.94134 -0.659606 -0.294486 -0.262165
11.31432 7.99421 2.97846 0.485645 -0.196273 0.515950
12.55361 6.41009 6.70598 -0.159867 -0.140553 -0.151347
10.16550 5.58351 6.13748 -0.738735 -0.224213 -0.397279
11.07104 5.30422 8.65982 0.124841 -0.157111 -0.030387
10.46212 7.68232 7.76935 0.141576 0.064220 0.243962
12.95758 9.06309 12.16373 0.215190 0.433914 0.555760
13.69769 8.88715 9.57822 1.074421 0.268216 -0.653051
11.31469 8.07994 10.32450 0.275336 0.149871 0.059899
12.63107 6.37004 13.82593 -0.383090 0.037754 0.245260
10.21474 5.74738 13.12590 -0.224890 0.142125 0.249322
11.01718 10.11226 1.27016 -0.229754 0.025921 -0.059325
13.52241 11.63991 4.20443 0.465169 -0.378697 0.117568
10.58262 12.55211 0.32978 -0.078649 -0.449065 -0.355084
12.85862 14.07280 4.91263 -0.203693 -0.810250 -0.486077
13.72528 13.60451 2.38300 0.496653 -0.182727 -0.367135
12.52966 11.27052 6.66267 -0.543007 0.035653 0.438102
10.15952 10.46129 6.04455 -0.016088 0.189950 -0.256787
11.03993 10.08937 8.58551 0.401617 1.130704 -0.793732
13.46321 11.45985 11.27772 -0.116243 0.190054 -0.125855
10.41879 12.48914 7.78210 0.225499 -0.180339 -0.298901
12.93257 13.82314 12.20703 0.000673 0.130628 0.103737
13.76229 13.58260 9.63963 -0.200822 -0.266174 0.114031
11.35409 12.78387 10.30290 0.363264 0.303998 -0.109810
12.66964 11.15215 13.83247 -0.996831 -0.048923 0.562853
10.24320 10.43583 13.06921 0.093318 0.284549 0.429389
3.97999 1.73004 3.83496 0.025643 0.300793 0.404010
4.06786 6.60578 11.05261 -0.704897 0.243334 0.682011
0.63414 10.07892 6.00908 -1.113010 0.446805 -0.234770
7.86031 2.07329 6.73833 -1.103806 -0.697648 -0.262977
6.51891 7.66765 3.12912 0.326470 0.063573 -0.311140
7.87007 13.94792 4.97323 0.428225 0.001406 -0.268690
5.52480 10.06627 5.90671 -0.731575 0.829224 0.339681
10.35967 3.08215 0.17965 0.314517 -0.181593 0.502799
12.70164 2.01550 6.74897 -0.719377 -0.494589 -0.468236
13.68868 9.17162 2.31456 0.176836 -0.335172 0.097008
13.59791 6.53223 11.02386 -0.653750 0.169746 0.890269
11.18859 12.55499 3.07719 0.635994 0.076548 -0.351329
3.58906 1.07922 3.05500 -0.095959 0.053497 -0.269723
3.76740 5.94034 10.24785 -0.022768 0.013285 -0.342471
0.52306 9.11143 6.49655 -0.192286 -0.336061 -0.134357
7.76455 3.05736 6.29106 -0.367310 0.456075 0.232861
6.59058 6.68213 2.62556 0.343810 0.138600 0.399078
7.63577 0.29421 4.13061 0.625993 -0.312826 -0.098429
5.53828 9.07805 6.36442 -0.186876 -0.355527 -0.172820
10.76943 3.73312 13.77937 0.015728 -0.238436 -0.142129
12.57653 3.00311 6.27390 -0.246246 -0.028345 0.380753
13.74656 10.17215 2.76358 0.356622 0.150562 -0.224936
13.19414 5.86743 10.26491 -0.063490 0.064852 -0.351747
11.24278 11.53331 2.63386 0.203490 0.346142 0.466074
5.04058 1.88990 3.62317 0.256437 -0.235297 0.054308
5.12812 6.81876 10.95105 0.377282 -0.203957 -0.024948
1.31776 9.89492 5.19062 -0.111877 0.019509 -0.492844
8.53621 2.17871 7.56085 0.132694 0.101669 0.819069
5.80787 7.47564 3.93192 0.190503 0.146211 0.364444
8.93340 13.56187 5.08528 0.119572 0.704084 -0.601834
6.18541 10.00880 5.05430 -0.034767 0.095875 -0.521272
9.29692 2.93489 14.34271 -0.159324 0.271995 0.102110
13.41759 2.16961 7.54614 -0.069338 -0.071759 0.357810
12.99365 9.29538 1.47985 0.225782 -0.100917 -0.185023
0.26338 6.70736 10.82246 0.654113 -0.247022 -0.074220
10.48715 12.43716 3.89761 0.161115 0.121134 0.374739
-----------------------------------------------------------------------------------
total drift: 0.016436 -0.004655 -0.059041
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1787.4048753217 eV
energy without entropy= -1787.4164711324 energy(sigma->0) = -1787.40874059
d Force = 0.9520016E+00[-0.206E+01, 0.396E+01] d Energy = 0.9506612E+00 0.134E-02
d Force =-0.1136118E+03[-0.112E+03,-0.115E+03] d Ewald =-0.1137744E+03 0.163E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.950661 1 .order -0.952002 -3.963046 2.059043
(g-gl).g = 0.544E+01 g.g = 0.519E+01 gl.gl = 0.995E+01
g(Force) = 0.519E+01 g(Stress)= 0.000E+00 ortho =-0.215E-02
gamma = 0.54696
trial = 0.76408
opt step = 0.50283 (harmonic = 0.50283) maximal distance =0.03923220
next E = -1787.758225 (d E = -1.30401)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2558730E+00 (-0.6690055E+01)
number of electron 1151.9999984 magnetization
augmentation part 77.1257390 magnetization
free energy = -0.178766074982E+04 energy without entropy= -0.178767234563E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1200933E+00 (-0.1503904E+00)
number of electron 1151.9999984 magnetization
augmentation part 77.1417308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
0.9154
free energy = -0.178778084312E+04 energy without entropy= -0.178779243893E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1600784E-01 (-0.4130787E-02)
number of electron 1151.9999984 magnetization
augmentation part 77.1293237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
0.9929 2.0303
free energy = -0.178776483528E+04 energy without entropy= -0.178777643109E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6780030E-02 (-0.3408026E-02)
number of electron 1151.9999984 magnetization
augmentation part 77.1206365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.1681 0.8936 0.8936
free energy = -0.178775805525E+04 energy without entropy= -0.178776965106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3958535E-03 (-0.1439370E-02)
number of electron 1151.9999984 magnetization
augmentation part 77.1233996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
2.2517 0.9618 0.9618 0.5270
free energy = -0.178775845110E+04 energy without entropy= -0.178777004691E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2671066E-03 (-0.2857665E-03)
number of electron 1151.9999984 magnetization
augmentation part 77.1243266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.3505 1.0789 1.0789 0.7826 0.7826
free energy = -0.178775818400E+04 energy without entropy= -0.178776977981E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2041505E-03 (-0.1128429E-04)
number of electron 1151.9999984 magnetization
augmentation part 77.1248523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
2.6978 1.8928 1.1208 0.7932 0.8689 0.8689
free energy = -0.178775797985E+04 energy without entropy= -0.178776957566E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1816737E-03 (-0.3033307E-04)
number of electron 1151.9999984 magnetization
augmentation part 77.1253746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
2.9284 1.9595 1.5800 0.8456 0.8456 0.9145 0.8440
free energy = -0.178775779817E+04 energy without entropy= -0.178776939398E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2425212E-04 (-0.2076655E-04)
number of electron 1151.9999984 magnetization
augmentation part 77.1250101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
3.0243 1.9465 1.9465 0.8774 0.8774 0.9899 0.8226 0.8226
free energy = -0.178775777392E+04 energy without entropy= -0.178776936973E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.9879572E-05 (-0.1190423E-04)
number of electron 1151.9999984 magnetization
augmentation part 77.1251432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
3.0245 2.0936 1.7454 0.8642 0.8642 1.0379 0.8077 0.6536 0.4114
free energy = -0.178775778380E+04 energy without entropy= -0.178776937961E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1143635E-05 (-0.2470960E-06)
number of electron 1151.9999984 magnetization
augmentation part 77.1251432 magnetization
free energy = -0.178775778266E+04 energy without entropy= -0.178776937847E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 2.3824 XC(G=0): -8.8795 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
18.831 26.276 0.001 0.001 0.000 0.003 0.001 0.001
26.276 36.668 0.002 0.001 0.001 0.004 0.001 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14418.35901-13708.33919-12971.53412 158.94860 87.89005 -159.03950
Hartree 8598.33053 9021.46049 8771.96920 53.67431 37.46572 -78.50348
E(xc) -5282.11152 -5281.53045 -5281.26770 0.69338 0.22061 -0.26744
Local -10986.19892-12090.98208-12458.01448 -191.72931 -119.58169 231.84321
n-local -1055.77343 -1052.09206 -995.40653 -2.16599 0.53159 -0.90484
augment 556.02834 555.54136 543.20057 -0.58797 -0.21557 0.84181
Kinetic 21060.34210 21032.60957 20810.17434 -19.03899 -8.72159 12.67684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.4576519 13.8672189 -43.6791545 -0.2059689 -2.4108761 6.6465992
in kB 5.0958572 7.4717666 -23.5346719 -0.1109776 -1.2989990 3.5812399
external PRESSURE = -3.6556827 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.201E+02 0.167E+02 0.493E+02 0.245E-11 0.148E-12 0.114E-12 0.201E+02 -.167E+02 -.494E+02 -.232E-02 -.969E-02 -.195E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.49831 1.42615 0.05379 0.158790 -0.129657 -0.109286
3.87322 0.83436 5.43764 -0.009956 0.217170 -0.178211
0.88963 3.86113 1.81594 -0.206830 0.070726 -0.283587
3.27006 3.38042 3.59660 -0.128484 -0.203223 0.096744
1.50150 1.40368 7.22538 0.240414 -0.271184 -0.154744
3.87859 0.93218 12.64693 0.189737 0.135010 -0.109620
0.90136 3.76628 9.08355 -0.035884 -0.185787 -0.415488
3.27736 3.30543 10.88687 -0.055269 0.122148 0.028172
1.52286 6.22922 0.03393 0.307174 -0.385921 -0.066100
3.83619 5.70482 5.47352 0.031306 0.099166 0.196995
0.96099 8.67772 1.75512 -0.278310 0.136016 -0.292654
3.24207 8.10536 3.60981 -0.462466 -0.011380 0.305885
1.44428 6.19302 7.31178 0.235466 0.268258 -0.062376
3.89879 5.67080 12.62984 0.271050 0.275771 -0.477153
0.86532 8.69059 9.08929 -0.486097 0.274709 -0.385292
3.30987 8.23468 10.78996 0.068188 -0.357161 0.121494
1.57162 11.03731 0.00855 0.079826 0.067619 -0.322016
3.81660 10.46194 5.42755 0.497142 -0.140235 0.419874
0.86954 13.41961 1.81778 -0.295214 -0.129395 0.106042
3.20243 12.85711 3.65711 0.041130 -0.331619 -0.014833
1.51193 11.02713 7.27905 0.103414 0.138999 -0.250410
3.93382 10.57357 12.60288 0.152897 0.036827 -0.114849
0.87633 13.41590 9.05204 -0.015798 -0.000592 0.062525
3.29845 12.95229 10.83455 -0.490837 0.047814 -0.199302
6.24063 1.37136 0.08318 0.204345 -0.093060 -0.216934
8.73759 1.13325 5.45577 0.079879 -0.081997 0.852713
5.65834 3.82867 1.80848 0.380245 0.341093 0.198086
8.13814 3.48473 3.58178 -0.101975 -0.019945 0.295143
6.21709 1.46229 7.26848 0.301206 0.367262 0.210982
8.66273 0.93339 12.64477 0.060875 0.123370 -0.030134
5.64109 3.79328 9.05585 -0.159101 -0.182236 -0.065841
8.05708 3.38628 10.89884 -0.276815 0.514823 -0.122673
6.26256 6.22948 0.01795 0.196579 -0.054435 -0.256964
8.71346 5.85465 5.45801 0.110413 -0.222490 0.121839
5.63844 8.59420 1.81089 0.081085 -0.178223 0.068172
8.18355 8.14653 3.66092 -0.287365 0.023528 0.077914
6.26000 6.20843 7.27483 -0.033263 0.110428 -0.135062
8.66547 5.83528 12.61915 0.216391 -0.151800 -0.089479
5.69452 8.69967 9.04402 -0.325239 0.028461 -0.048221
8.08656 8.22348 10.84021 -0.140049 0.177899 0.080384
6.30549 10.99967 0.03598 0.285250 -0.217381 -0.360980
8.66937 10.58611 5.44102 0.105844 0.151821 0.116242
5.59302 13.33053 1.78509 -0.278438 -0.324289 0.075642
7.96484 12.84342 3.49966 -0.498447 -0.109392 -0.049265
6.32311 11.05177 7.23272 -0.225266 -0.093179 -0.253867
8.69928 10.58957 12.61808 -0.105327 0.020971 -0.004651
5.66914 13.42258 9.02364 -0.040105 -0.189084 0.112034
8.04586 12.97617 10.85394 0.084619 -0.478065 -0.502595
11.06623 1.41620 -0.01774 -0.012514 0.226161 -0.109999
13.50444 1.08502 5.38279 0.046317 0.269511 0.478913
10.48480 4.00031 1.77663 -0.480320 -0.124173 -0.451727
12.86609 3.46682 3.56193 -0.238957 -0.066555 0.133525
11.05709 1.49855 7.33185 0.772204 0.457286 0.303273
13.49635 0.88800 12.67176 0.251719 -0.270401 -0.337899
10.47049 3.87466 9.15033 -0.585645 -0.030838 -0.288354
12.86554 3.27333 10.91121 0.065434 -0.091897 -0.339013
11.11508 6.32853 0.00637 -0.201482 0.078245 -0.572589
13.44000 5.86506 5.43433 -0.077433 -0.178865 0.383018
10.46034 8.65906 1.77928 -0.543074 0.349402 -0.134607
12.79370 8.26146 3.63264 -0.136749 0.228470 -0.149249
11.05996 6.24299 7.31569 0.015861 0.251431 0.296616
13.50359 5.65164 12.64394 0.254691 0.355973 -0.452009
10.46749 8.68055 9.06938 -0.436869 -0.334494 0.052716
12.86424 8.17722 10.80395 -0.166399 -0.170683 -0.019928
11.11481 11.06963 14.30249 -0.009679 -0.054502 0.204245
13.35957 10.58453 5.43582 0.727516 0.075488 0.247461
10.34960 13.42793 1.69384 0.137858 -0.271594 0.581616
12.85999 13.01953 3.65055 -0.393440 0.146914 0.003532
11.03686 11.07731 7.27399 0.144105 0.004956 0.238043
13.53199 10.52184 12.60549 0.307583 -0.088057 -0.280552
10.46480 13.44905 9.09275 -0.215147 -0.266923 0.257984
12.87650 12.91634 10.85736 0.064334 0.012569 -0.258682
1.50307 0.47166 1.37262 -0.138594 -0.104756 0.077575
0.91911 2.86655 0.51154 -0.083392 0.202853 0.285706
3.28767 4.25202 4.98117 0.241935 0.360451 0.219349
4.17363 4.08533 2.41954 0.314729 0.202625 -0.407301
1.72868 3.27386 3.06839 0.202742 0.049978 0.087493
3.00012 1.53301 6.62604 -0.232492 -0.131449 0.250355
0.62616 0.80434 5.98756 0.038990 0.046797 -0.315798
1.41423 0.49475 8.57845 0.068752 -0.027860 -0.186406
3.88689 1.87726 11.31947 0.023656 -0.174443 0.062322
1.00372 2.87286 7.71418 0.025145 0.345451 0.363753
3.27242 4.22207 12.23201 -0.061508 -0.258939 -0.030215
4.12816 3.94047 9.64906 0.097026 0.082873 0.212518
1.75500 3.16958 10.32250 0.200884 0.017635 0.158467
3.01853 1.57780 13.86324 -0.301201 -0.044014 0.214006
0.65092 0.76408 13.20707 -0.249510 0.198971 0.006988
1.51318 5.28368 1.36233 0.043265 0.077003 -0.073867
3.80688 6.65694 4.14255 -0.221756 0.337213 -0.138069
0.95824 7.68020 0.46011 -0.106968 -0.016413 -0.160191
3.17895 9.02749 4.96133 -0.312541 -0.400135 -0.414195
4.13002 8.78277 2.42233 -0.053986 -0.149847 -0.113690
1.74195 7.94403 2.97576 0.670158 -0.047449 0.605696
2.96735 6.33406 6.71773 -0.311775 -0.327803 -0.052872
0.54391 5.62276 6.08010 -0.214986 0.139230 -0.220683
1.42645 5.24147 8.63541 -0.124016 -0.061345 0.055699
0.88852 7.64139 7.81730 0.183063 -0.003769 0.204113
3.36455 9.11861 12.15373 0.050176 0.287302 0.285044
4.17336 8.93118 9.58816 0.284031 0.208026 -0.431575
1.75170 8.10017 10.30672 0.176788 0.075692 0.196464
3.04624 6.35585 13.82411 -0.810471 0.115100 0.491305
0.63147 5.51820 13.24990 -0.017562 0.096947 0.070036
1.70799 10.05003 1.28268 0.162097 0.000136 -0.050455
3.73185 11.38625 4.10522 -0.168586 0.749241 -0.669871
0.93477 12.45231 0.50250 -0.094270 -0.045968 0.115750
3.22674 13.77047 5.00901 0.238766 -0.153419 -0.006008
4.07721 13.43720 2.39020 0.236880 -0.182787 -0.045648
1.69011 12.76868 3.06137 0.270437 0.084496 0.206013
3.04103 11.17354 6.68523 -0.059324 -0.145766 0.282974
1.45625 10.12766 8.63359 0.214848 -0.493749 0.563926
3.89876 11.51554 11.27506 0.005766 -0.048360 -0.039720
0.88762 12.46203 7.73834 0.186657 0.026701 -0.189666
3.30537 13.88571 12.17029 -0.110784 -0.237409 -0.082403
4.16018 13.59666 9.61611 0.126594 -0.087880 -0.102077
1.76162 12.80459 10.27285 0.637361 0.108200 0.258684
3.07562 11.26140 13.79998 -0.305836 -0.107672 0.001614
0.68133 10.39830 13.16219 -0.087946 0.195498 0.190333
6.14042 0.43631 1.41592 0.050833 -0.016028 0.020842
8.79289 2.06200 4.08974 -0.075648 0.708796 -0.578113
5.66153 2.81419 0.54027 -0.001375 0.179627 0.022196
8.05524 4.47661 4.88765 0.064713 -0.110387 -0.176215
8.96806 4.20194 2.38941 0.291330 -0.267726 0.067530
6.61578 3.23881 3.01378 0.238883 0.073199 -0.011278
5.35887 0.74314 6.09993 -0.070770 -0.148741 -0.390402
6.24383 0.48591 8.57806 0.227359 -0.070083 0.088685
8.61598 1.95469 11.36915 0.101365 -0.522441 0.301184
5.48977 2.84795 7.75373 -0.256411 0.052004 0.303935
8.10691 4.35756 12.20934 0.000670 0.130607 0.085035
8.94403 4.05030 9.71304 0.569470 0.002918 -0.219811
6.55777 3.21923 10.27776 0.102027 0.069142 0.102949
7.77341 1.52025 13.89693 -0.269407 -0.201492 0.199266
5.38710 0.75193 13.22841 -0.042984 0.133365 -0.073148
6.28778 5.25351 1.31558 -0.144520 -0.511040 0.280729
8.94914 6.80616 4.16938 0.229339 -0.214982 0.317087
5.66650 7.66714 0.45246 -0.244267 0.090389 -0.063370
8.19555 9.10533 4.98671 -0.125982 0.211843 0.158431
8.95172 8.83618 2.39565 0.492879 -0.119433 -0.433059
7.75290 6.43874 6.65038 -0.141569 -0.114891 -0.028633
5.37160 5.60239 6.04507 -0.473148 0.146630 -0.164178
6.25156 5.22000 8.56571 0.027691 0.093246 -0.040070
8.60084 6.75590 11.27973 0.046607 -0.209156 0.067582
5.66592 7.63635 7.79358 0.119000 -0.023938 0.046296
8.12300 9.13943 12.18346 -0.102131 -0.125029 -0.058011
8.94535 8.87734 9.63333 0.379827 -0.167610 -0.273645
6.57563 8.06699 10.25414 0.172831 0.170699 0.238918
7.78819 6.42423 13.85194 -0.141041 -0.002583 0.067031
5.40967 5.50954 13.23287 -0.037717 -0.096862 -0.073043
6.25032 10.02789 1.34558 -0.060410 0.258382 -0.139114
8.60979 11.44184 4.03274 0.041296 -0.277080 0.378440
5.69315 12.44640 0.42544 -0.151920 0.185964 0.147960
8.76347 13.43686 2.16543 0.004024 -0.078420 0.084884
6.44879 12.60539 2.95540 0.125102 0.040100 0.036528
7.83310 11.29032 6.66330 0.465490 -0.187175 -0.246739
6.30499 10.11384 8.56718 0.260011 -0.334418 0.396076
8.64728 11.53328 11.30391 -0.193455 0.232080 -0.151793
5.66067 12.44619 7.72111 0.012341 0.298741 0.035606
8.05118 13.89478 12.17575 -0.143853 0.293186 0.329793
8.95289 13.63217 9.67386 0.235644 -0.029045 -0.093928
6.54989 12.79353 10.25109 0.088817 0.162197 -0.010313
7.84629 11.19085 13.87404 -0.324017 -0.262580 0.219725
5.45628 10.40198 13.16025 -0.147921 -0.010784 -0.089996
10.95064 0.52461 1.34257 -0.408738 -0.012705 0.168866
13.45447 2.03411 4.04396 0.138380 0.198082 -0.294020
12.85037 4.45130 4.87683 0.072344 0.102486 -0.197676
13.74217 4.09388 2.35236 0.460534 -0.095568 -0.360715
11.35089 3.31265 2.96475 0.545628 -0.012535 0.457303
10.24638 0.83632 6.09060 -0.683492 -0.066183 -0.764560
11.03517 0.50851 8.63206 0.152712 -0.018160 -0.018681
13.44271 1.82490 11.33792 -0.129538 0.045144 -0.019323
10.39010 2.90737 7.84896 -0.149398 0.076616 0.227145
12.88282 4.18681 12.25940 0.062305 -0.134213 0.116254
13.74066 3.82917 9.62596 -0.008637 -0.151144 0.163538
11.33182 3.21351 10.35487 0.434676 0.053541 0.250751
12.63390 1.48568 13.89540 -0.395952 -0.052413 0.283681
10.19825 0.72491 13.14750 -0.322261 -0.112588 -0.305330
11.08757 5.45783 1.36847 0.035597 -0.064296 0.233554
13.46253 6.87942 4.17360 0.039546 -0.057298 0.016164
10.49749 7.76982 0.42041 0.097855 -0.044455 -0.098717
12.61860 9.22386 4.93976 -0.522589 -0.110550 -0.141309
11.31712 7.99077 2.97639 0.094062 -0.093832 0.184100
12.55670 6.41956 6.70004 -0.060603 -0.163050 -0.101698
10.16867 5.58255 6.13928 -0.407404 -0.172689 -0.175789
11.07151 5.30564 8.65669 0.108828 -0.117990 0.028600
10.45746 7.68524 7.77257 0.162212 -0.130327 0.062487
12.94969 9.06469 12.16794 0.215525 0.254506 0.320038
13.69412 8.88787 9.58722 0.718976 0.149097 -0.480148
11.30742 8.07216 10.31982 0.095726 0.167502 -0.040612
12.64159 6.37572 13.82323 -0.477926 0.055634 0.251483
10.21936 5.74685 13.12907 -0.144681 0.147550 0.224674
11.02441 10.11394 1.26449 -0.259109 -0.028043 -0.062273
13.51934 11.63802 4.20239 0.327328 -0.160386 0.094029
10.58312 12.54897 0.32839 -0.117351 -0.298092 -0.248042
12.85401 14.06443 4.91040 -0.117359 -0.347873 -0.188752
13.72470 13.61741 2.38723 0.372839 -0.217353 -0.319621
12.52845 11.27878 6.65504 -0.356931 0.003254 0.438450
10.16516 10.45175 6.05780 -0.168745 0.180442 -0.407563
11.04298 10.09816 8.58133 0.214677 0.415692 -0.343220
13.46556 11.46132 11.27610 -0.074343 0.016904 -0.013573
10.41393 12.48948 7.78210 0.222157 -0.088141 -0.196545
12.92811 13.82154 12.20529 0.021333 0.108430 0.113774
13.75242 13.58631 9.65074 -0.087611 -0.216751 -0.014023
11.34928 12.77911 10.29575 0.256605 0.248876 -0.022454
12.67578 11.15878 13.82849 -0.661099 -0.121753 0.324576
10.24936 10.43050 13.08255 0.062141 0.180222 0.161350
3.97618 1.73191 3.84246 0.228594 0.038546 0.029074
4.05873 6.60427 11.06519 -0.053040 0.110100 0.140779
0.63025 10.08780 6.00897 -0.504609 -0.089812 0.008232
7.85876 2.06287 6.72808 -0.481041 -0.104994 -0.053138
6.51446 7.67133 3.12368 0.096944 -0.285216 -0.272533
7.86899 13.94625 4.96727 0.287458 -0.072959 -0.188773
5.52298 10.07301 5.91355 -0.299595 0.216581 0.222660
10.36280 3.08277 0.18746 -0.003852 -0.003019 0.140499
12.69768 2.01171 6.74325 -0.206002 -0.084855 -0.372782
13.68667 9.16787 2.31703 -0.052375 0.049088 0.161445
13.58987 6.53188 11.03753 -0.073495 0.023572 0.247613
11.18806 12.55695 3.07186 0.218452 -0.218628 -0.331098
3.59473 1.07317 3.05048 -0.045138 0.225014 -0.012388
3.77462 5.93678 10.24524 -0.029281 0.145881 -0.118129
0.53270 9.10563 6.49919 -0.209873 0.048698 -0.256378
7.77626 3.06503 6.28594 -0.359574 0.035449 0.319385
6.57882 6.67536 2.62217 0.361171 0.353691 0.438725
7.61869 0.29475 4.13661 0.670558 -0.261241 -0.109206
5.54904 9.06890 6.36775 -0.254142 0.038176 -0.276022
10.76277 3.73713 13.77517 -0.000052 -0.332234 0.062313
12.58804 3.01098 6.26893 -0.276495 -0.269329 0.422534
13.73427 10.18010 2.76597 0.369055 -0.139059 -0.273308
13.20133 5.86372 10.26203 -0.044959 0.189700 -0.125883
11.23131 11.52500 2.62957 0.265058 0.581753 0.512032
5.04314 1.88848 3.61385 -0.021343 -0.208787 0.171385
5.13368 6.81765 10.94408 -0.105364 -0.224071 0.074873
1.32799 9.88455 5.19801 -0.259462 0.119261 -0.380867
8.54740 2.18550 7.55764 -0.185171 -0.006514 0.445857
5.79931 7.46462 3.92514 0.276129 0.214636 0.291242
8.91984 13.54904 5.09943 0.206877 0.660494 -0.639541
6.19288 9.99871 5.06075 -0.170009 0.164736 -0.368027
9.29284 2.93686 14.33317 0.147117 0.238704 0.212142
13.42330 2.17748 7.54109 -0.254148 -0.155148 0.186430
12.98589 9.30498 1.48510 0.305196 -0.169370 -0.141008
0.26874 6.70552 10.81316 0.125397 -0.239325 0.098338
10.47779 12.42649 3.89143 0.303910 0.190926 0.249396
-----------------------------------------------------------------------------------
total drift: -0.008817 0.064051 -0.040734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1787.7577826554 eV
energy without entropy= -1787.7693784661 energy(sigma->0) = -1787.76164793
d Force = 0.3530818E+00[ 0.215E-02, 0.704E+00] d Energy = 0.3529073E+00 0.174E-03
d Force = 0.3850282E+02[ 0.387E+02, 0.383E+02] d Ewald = 0.3850933E+02-0.650E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1658993E-01 (-0.2924969E+02)
number of electron 1151.9999886 magnetization
augmentation part 77.1646681 magnetization
free energy = -0.178777437373E+04 energy without entropy= -0.178778596954E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5454294E+00 (-0.7066252E+00)
number of electron 1151.9999884 magnetization
augmentation part 77.1689037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
0.9352
free energy = -0.178831980314E+04 energy without entropy= -0.178833139895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.9425432E-01 (-0.1883871E-01)
number of electron 1151.9999885 magnetization
augmentation part 77.1373465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
1.0347 1.8375
free energy = -0.178822554881E+04 energy without entropy= -0.178823714462E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3565305E-01 (-0.1456026E-01)
number of electron 1151.9999885 magnetization
augmentation part 77.1288937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
1.9465 0.9814 0.9814
free energy = -0.178818989576E+04 energy without entropy= -0.178820149158E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1946223E-02 (-0.4961579E-02)
number of electron 1151.9999885 magnetization
augmentation part 77.1248203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
2.0905 1.1058 1.1058 0.5178
free energy = -0.178819184199E+04 energy without entropy= -0.178820343780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6901723E-03 (-0.8556594E-03)
number of electron 1151.9999885 magnetization
augmentation part 77.1263155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
2.2667 1.1545 1.1545 0.7750 0.7750
free energy = -0.178819115182E+04 energy without entropy= -0.178820274763E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5993488E-03 (-0.4116212E-04)
number of electron 1151.9999885 magnetization
augmentation part 77.1268276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
2.5946 1.7623 1.1440 0.9792 0.9792 0.7298
free energy = -0.178819055247E+04 energy without entropy= -0.178820214828E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.4879771E-03 (-0.9473883E-04)
number of electron 1151.9999885 magnetization
augmentation part 77.1274451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.8506 1.9682 1.5194 0.8983 0.8983 0.9684 0.7782
free energy = -0.178819006449E+04 energy without entropy= -0.178820166030E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1133491E-03 (-0.4745961E-04)
number of electron 1151.9999885 magnetization
augmentation part 77.1272227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
2.9518 1.9752 1.6456 0.9503 0.9503 1.0203 0.7398 0.7398
free energy = -0.178818995114E+04 energy without entropy= -0.178820154695E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1046313E-04 (-0.3519869E-04)
number of electron 1151.9999885 magnetization
augmentation part 77.1274435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
2.9644 2.0356 1.6171 0.9362 0.9362 1.0296 0.7574 0.6540 0.1499
free energy = -0.178818996160E+04 energy without entropy= -0.178820155741E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.3757305E-05 (-0.1212939E-05)
number of electron 1151.9999885 magnetization
augmentation part 77.1274435 magnetization
free energy = -0.178818995785E+04 energy without entropy= -0.178820155366E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0483 2 -86.5392 3 -86.8466 4 -86.5877 5 -87.0382
6 -87.0073 7 -87.1957 8 -87.0271 9 -86.7887 10 -87.1229
11 -86.4910 12 -86.8698 13 -87.2233 14 -86.6269 15 -86.9823
16 -86.5723 17 -86.9088 18 -86.6160 19 -86.9275 20 -86.8885
21 -86.5550 22 -86.9206 23 -87.1021 24 -86.9736 25 -87.0629
26 -86.5953 27 -87.0117 28 -86.9917 29 -86.5094 30 -86.9997
31 -87.1148 32 -87.1825 33 -87.0177 34 -87.0534 35 -86.6066
36 -86.6621 37 -87.2277 38 -87.1833 39 -87.0935 40 -87.1351
41 -87.0717 42 -86.9434 43 -86.9989 44 -86.9163 45 -86.6183
46 -87.1322 47 -86.9755 48 -87.0154 49 -86.5268 50 -86.5637
51 -86.5737 52 -86.9388 53 -86.7641 54 -86.9916 55 -87.1193
56 -87.1103 57 -86.9471 58 -87.0978 59 -87.0022 60 -86.4269
61 -87.1789 62 -86.6372 63 -87.1169 64 -86.6487 65 -86.9940
66 -86.4014 67 -86.5258 68 -86.5228 69 -86.9486 70 -87.0437
71 -87.0870 72 -87.1061 73 -72.9137 74 -72.8884 75 -72.9267
76 -72.7951 77 -72.8199 78 -72.8258 79 -72.8829 80 -73.0330
81 -73.0354 82 -73.1088 83 -72.9300 84 -73.0655 85 -73.0244
86 -72.9452 87 -72.9968 88 -72.7779 89 -72.9872 90 -72.7995
91 -72.8500 92 -72.7476 93 -72.7268 94 -73.0713 95 -72.9948
96 -73.1198 97 -73.1108 98 -72.8604 99 -72.8400 100 -73.0092
101 -72.8375 102 -72.8135 103 -72.6735 104 -72.7988 105 -72.8539
106 -72.8049 107 -72.9953 108 -72.7870 109 -72.8805 110 -72.7852
111 -72.8252 112 -72.9599 113 -72.8647 114 -72.9091 115 -72.9993
116 -72.8163 117 -72.9614 118 -72.9953 119 -72.8757 120 -72.8748
121 -73.0842 122 -72.8185 123 -72.9855 124 -72.7060 125 -72.8575
126 -73.0276 127 -72.7883 128 -73.1169 129 -73.0579 130 -73.1387
131 -73.0679 132 -72.9683 133 -73.0286 134 -72.7737 135 -72.8734
136 -72.9732 137 -72.9966 138 -73.0798 139 -73.0508 140 -73.0963
141 -73.0406 142 -73.1716 143 -73.0948 144 -73.1122 145 -73.1411
146 -73.0360 147 -72.9059 148 -72.9174 149 -72.9961 150 -72.9008
151 -72.7250 152 -72.8545 153 -72.8798 154 -72.8582 155 -73.0400
156 -72.8935 157 -72.8148 158 -73.0260 159 -73.0117 160 -73.0847
161 -72.9794 162 -72.7925 163 -72.7583 164 -73.0993 165 -72.7895
166 -72.7682 167 -72.9140 168 -73.0671 169 -73.0241 170 -73.0900
171 -72.9431 172 -73.1416 173 -73.0228 174 -72.9121 175 -72.7631
176 -72.7788 177 -72.8552 178 -72.8546 179 -72.5877 180 -72.7140
181 -73.0752 182 -72.9718 183 -73.1299 184 -73.1014 185 -72.9868
186 -72.8584 187 -73.0592 188 -72.9105 189 -73.1283 190 -73.1168
191 -72.7894 192 -72.7542 193 -72.7416 194 -72.8095 195 -72.7865
196 -72.8425 197 -72.9951 198 -72.9842 199 -72.9754 200 -72.9392
201 -73.0530 202 -73.0126 203 -72.9142 204 -72.9223 205 -50.0248
206 -50.0355 207 -49.8891 208 -49.9330 209 -50.0905 210 -50.3946
211 -50.1349 212 -50.0798 213 -50.1100 214 -50.0188 215 -50.1004
216 -50.0048 217 -34.3967 218 -34.4309 219 -34.4777 220 -34.4659
221 -34.5986 222 -35.9548 223 -34.6004 224 -34.4376 225 -34.5901
226 -34.4628 227 -34.4710 228 -34.5549 229 -34.5090 230 -34.5457
231 -34.3454 232 -34.4920 233 -34.4527 234 -35.8108 235 -34.5381
236 -34.4999 237 -34.5257 238 -34.4402 239 -34.5468 240 -34.4567
E-fermi : 2.2811 XC(G=0): -8.8755 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7256 2.00000
2 -18.5627 2.00000
3 -18.5363 2.00000
4 -18.4981 2.00000
5 -18.4716 2.00000
6 -18.4286 2.00000
7 -18.4110 2.00000
8 -18.3509 2.00000
9 -18.3366 2.00000
10 -18.3246 2.00000
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12 -18.2873 2.00000
13 -18.2774 2.00000
14 -18.2617 2.00000
15 -18.2494 2.00000
16 -18.2227 2.00000
17 -18.2037 2.00000
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19 -18.1178 2.00000
20 -18.0869 2.00000
21 -18.0797 2.00000
22 -18.0605 2.00000
23 -18.0486 2.00000
24 -18.0386 2.00000
25 -17.9952 2.00000
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27 -17.9496 2.00000
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103 -16.6224 2.00000
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107 -16.6005 2.00000
108 -16.5980 2.00000
109 -16.5908 2.00000
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111 -16.5754 2.00000
112 -16.5676 2.00000
113 -16.5641 2.00000
114 -16.5598 2.00000
115 -16.5525 2.00000
116 -16.5469 2.00000
117 -16.5403 2.00000
118 -16.5361 2.00000
119 -16.5325 2.00000
120 -16.5311 2.00000
121 -16.5211 2.00000
122 -16.5060 2.00000
123 -16.4991 2.00000
124 -16.4944 2.00000
125 -16.4708 2.00000
126 -16.4663 2.00000
127 -16.4519 2.00000
128 -16.4463 2.00000
129 -16.4342 2.00000
130 -16.4199 2.00000
131 -16.4196 2.00000
132 -16.3669 2.00000
133 -11.0774 2.00000
134 -9.9247 2.00000
135 -9.9085 2.00000
136 -9.8271 2.00000
137 -9.8147 2.00000
138 -9.8125 2.00000
139 -9.7938 2.00000
140 -9.7761 2.00000
141 -9.7406 2.00000
142 -9.7079 2.00000
143 -9.6923 2.00000
144 -9.6494 2.00000
145 -8.3397 2.00000
146 -7.9761 2.00000
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148 -7.8834 2.00000
149 -7.8181 2.00000
150 -7.7189 2.00000
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160 -7.3869 2.00000
161 -7.3237 2.00000
162 -7.2337 2.00000
163 -7.2175 2.00000
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165 -7.0932 2.00000
166 -7.0735 2.00000
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168 -7.0474 2.00000
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170 -6.9416 2.00000
171 -6.9257 2.00000
172 -6.8154 2.00000
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177 -6.4857 2.00000
178 -6.4623 2.00000
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180 -6.3949 2.00000
181 -6.3340 2.00000
182 -6.2744 2.00000
183 -6.2502 2.00000
184 -6.2069 2.00000
185 -6.1112 2.00000
186 -5.9257 2.00000
187 -5.8669 2.00000
188 -5.8578 2.00000
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190 -5.8093 2.00000
191 -5.8017 2.00000
192 -5.7739 2.00000
193 -5.7565 2.00000
194 -5.7163 2.00000
195 -5.7098 2.00000
196 -5.6512 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
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Hartree 8670.78845 8982.14461 8779.07110 55.66778 36.39267 -81.62107
E(xc) -5284.21945 -5283.35524 -5282.78721 0.62991 0.12545 -0.21569
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Total 32.1308185 22.7086860 -48.4958606 1.5850818 1.6962517 5.0684356
in kB 17.3123376 12.2356186 -26.1299510 0.8540545 0.9139537 2.7309129
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.192E+02 0.119E+02 0.361E+02 0.203E-12 -.267E-12 0.512E-12 0.192E+02 -.119E+02 -.362E+02 0.164E-02 0.129E-01 -.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48576 1.41355 0.05252 0.030932 0.217116 0.223770
3.86861 0.84351 5.42658 -0.186302 0.041414 0.179670
0.90131 3.86199 1.80946 -0.040334 -0.133150 0.172701
3.28554 3.38369 3.59257 0.075091 0.352123 0.028415
1.49892 1.38487 7.21414 -0.221458 0.363293 0.349906
3.86868 0.94081 12.64333 0.164200 -0.150366 0.335241
0.91616 3.74934 9.07022 -0.199707 0.297421 0.526253
3.29267 3.31460 10.89405 -0.467644 -0.296616 -0.270271
1.51797 6.21322 0.03552 -0.338736 -0.082110 0.137566
3.81513 5.71805 5.47039 0.220947 0.366937 0.112873
0.96408 8.67598 1.73930 0.132969 -0.273724 0.629526
3.23659 8.11412 3.61450 0.354451 -0.145509 -0.141659
1.43271 6.19408 7.31172 0.010909 -0.061913 -0.110259
3.88998 5.68415 12.61576 -0.053815 0.041323 0.394898
0.87088 8.69389 9.08437 0.259374 -0.430889 -0.043750
3.32295 8.23763 10.78922 -0.053036 0.078493 -0.045392
1.56158 11.03488 -0.00190 0.126877 0.150220 0.224858
3.81259 10.45814 5.43851 0.188738 0.206400 -0.738709
0.86911 13.40764 1.82767 0.304716 -0.153696 -0.175077
3.22012 12.85774 3.65638 -0.402796 0.273665 -0.415117
1.50960 11.01776 7.27221 0.013432 -0.142988 0.332944
3.92830 10.57987 12.59898 -0.171921 0.248079 0.071908
0.89148 13.40721 9.04929 -0.004614 -0.053333 0.272640
3.30021 12.96126 10.82322 0.334597 -0.106657 0.503344
6.23368 1.35799 0.07532 -0.082232 0.427484 0.409920
8.72063 1.14720 5.48483 -0.084216 -0.077769 -0.533432
5.68480 3.83360 1.81967 0.041348 -0.411997 -0.180630
8.15404 3.48610 3.59565 -0.551258 0.216083 -0.443591
6.21227 1.46197 7.27740 -0.149805 0.198491 -0.093931
8.65187 0.94467 12.64742 -0.349717 -0.199978 0.112495
5.64800 3.77869 9.05366 -0.202019 0.668354 0.574110
8.06367 3.40641 10.89813 0.216582 -0.154209 -0.027582
6.25323 6.21928 0.01125 0.164029 -0.094805 0.325664
8.69932 5.84981 5.45808 0.099427 -0.231978 0.318309
5.65115 8.58070 1.80825 -0.442222 0.155137 0.148904
8.19073 8.15546 3.66918 0.041463 -0.326295 -0.111741
6.24001 6.20490 7.26740 0.174547 -0.093424 -0.155624
8.65984 5.83788 12.61873 0.141115 0.123681 0.079115
5.69975 8.69258 9.04715 0.007274 -0.135198 -0.067128
8.09432 8.23886 10.83889 -0.051591 -0.482385 -0.059933
6.29681 10.98386 0.01765 -0.205744 0.295211 0.456155
8.65988 10.59411 5.44732 0.368478 -0.035653 -0.383840
5.59079 13.31550 1.78062 0.161427 0.081135 0.161105
7.95970 12.84398 3.50467 -0.215727 -0.390918 0.006531
6.31426 11.04462 7.22897 0.381496 -0.025152 0.113809
8.67714 10.59673 12.61780 0.538251 -0.068880 0.152197
5.68569 13.41386 9.02644 -0.342300 0.029629 0.046248
8.05591 12.96904 10.83401 0.068646 0.573700 0.606129
11.04702 1.40912 -0.02232 -0.159378 -0.072629 -0.097854
13.49807 1.10192 5.39262 0.082744 -0.248933 -0.598403
10.48563 3.99420 1.75530 -0.031732 -0.131636 0.827135
12.87318 3.47433 3.56579 0.287044 0.190654 -0.486084
11.06478 1.50691 7.34042 0.010191 -0.282453 -0.476001
13.48354 0.88953 12.66698 0.103687 0.203583 0.034366
10.47002 3.86116 9.13653 0.304290 0.415174 0.820147
12.88637 3.27670 10.90594 -0.276528 0.100684 -0.154259
11.09719 6.31861 -0.01098 -0.176225 0.462238 0.549958
13.41766 5.86384 5.44001 0.478396 0.203135 -0.066032
10.45189 8.66330 1.77966 0.455546 -0.343360 -0.344808
12.79318 8.28091 3.63120 -0.171342 -0.586540 -0.036961
11.04788 6.24374 7.32550 0.148430 -0.456656 -0.414357
13.50214 5.66558 12.63143 -0.196687 0.037267 0.293716
10.47259 8.67126 9.07376 0.018367 0.116900 -0.487449
12.87725 8.18876 10.79884 0.173179 -0.023444 -0.123248
11.09740 11.06149 14.31754 -0.090906 -0.088980 -0.207580
13.36577 10.59123 5.43589 -0.189911 -0.279000 0.633414
10.36289 13.41221 1.71396 -0.400955 -0.077822 -0.274540
12.86582 13.01565 3.65383 -0.157520 0.241549 -0.335674
11.03184 11.07420 7.27846 -0.263008 -0.285979 -0.556007
13.52406 10.52649 12.59782 -0.006124 0.354712 0.673962
10.47536 13.44035 9.09449 -0.030401 -0.303534 0.006112
12.89525 12.92562 10.84661 -0.215867 -0.106147 0.403719
1.49432 0.46243 1.37791 -0.139280 0.031440 -0.101358
0.91853 2.87053 0.51981 0.113403 -0.389345 -0.140859
3.30667 4.26919 4.98967 -0.015145 -0.523552 -0.425077
4.19277 4.09274 2.39594 -0.291810 -0.044211 0.278389
1.74235 3.28239 3.07811 0.129116 0.114612 -0.110779
2.98454 1.52198 6.64311 0.673145 -0.261919 -0.403537
0.62851 0.81472 5.96790 -0.111390 -0.010303 -0.248764
1.40917 0.48807 8.57377 0.060272 0.000922 -0.198035
3.88335 1.87294 11.31786 0.026293 0.018471 -0.111731
1.01086 2.87554 7.72202 0.144685 -0.629980 -0.428703
3.27370 4.21347 12.23193 0.114478 0.432443 0.395403
4.13419 3.94539 9.65796 0.386342 0.108558 0.057302
1.76245 3.17646 10.33529 0.189807 0.052548 -0.062062
3.00562 1.57157 13.87651 -0.010347 -0.138796 -0.147134
0.63512 0.77676 13.19680 -0.068363 0.174562 0.129376
1.51162 5.28339 1.36067 0.132766 0.107732 0.064435
3.79483 6.67187 4.14334 -0.069765 0.062992 0.058318
0.95864 7.67356 0.45171 -0.164108 0.053939 0.004201
3.16656 9.02563 4.94834 -0.068431 0.456360 0.366874
4.12779 8.77050 2.41250 0.332704 -0.149710 -0.086403
1.76752 7.94985 3.00406 -1.043483 0.279799 -0.786333
2.94952 6.31309 6.72367 -0.122494 -0.114217 -0.033583
0.53116 5.63858 6.06943 -0.036228 0.120488 0.047501
1.41532 5.23743 8.63644 -0.094134 0.054382 -0.052074
0.90110 7.64329 7.82048 0.132782 0.072090 0.168352
3.37161 9.12515 12.15795 0.006229 -0.073282 0.014100
4.18549 8.93771 9.56738 -0.264967 0.002545 0.088972
1.76009 8.10955 10.32294 0.008696 0.112920 -0.098549
3.01257 6.35035 13.84146 0.721541 -0.144294 -0.650413
0.62420 5.52447 13.24773 -0.190589 0.049625 -0.067131
1.71870 10.04756 1.28065 0.016225 0.018310 -0.212931
3.72240 11.40662 4.08450 0.279735 -0.940682 0.662768
0.93250 12.44827 0.50474 -0.078525 -0.073322 0.147256
3.24206 13.76320 5.00557 0.283872 0.259848 0.271384
4.08841 13.42752 2.38598 -0.031217 -0.075174 0.024764
1.70138 12.77944 3.07504 0.128125 0.100323 0.089645
3.04378 11.15765 6.70255 -0.035081 -0.110647 0.150115
1.46388 10.11408 8.64852 0.466210 0.502860 -0.242759
3.89642 11.51343 11.27228 -0.068841 0.275445 -0.223536
0.90106 12.46131 7.73137 0.214940 -0.098155 -0.148765
3.30190 13.88283 12.17533 -0.022646 -0.161907 -0.253193
4.17067 13.58632 9.60409 0.110074 -0.044703 -0.080393
1.78437 12.81608 10.28814 -0.439362 0.133075 -0.434089
3.06152 11.25807 13.80511 0.134872 -0.149232 -0.372565
0.66812 10.41391 13.16192 -0.138930 0.051809 0.015689
6.13682 0.43298 1.41504 -0.066549 -0.297779 0.076049
8.78381 2.08252 4.07700 0.214796 -0.594447 0.574839
5.66402 2.81655 0.53890 0.153005 0.020112 0.122538
8.05894 4.46934 4.88250 -0.035172 0.229635 0.305321
8.97436 4.18859 2.39367 0.543379 -0.153127 -0.184412
6.62914 3.24960 3.02178 0.241797 -0.015441 0.132787
5.35452 0.74700 6.08620 0.202634 0.106430 0.077394
6.25044 0.48219 8.58336 0.245655 0.035929 -0.015158
8.61174 1.94977 11.37298 -0.118931 0.332515 -0.118772
5.47384 2.84984 7.76832 -0.130160 -0.603462 -0.247263
8.11096 4.36430 12.21191 -0.036769 -0.022167 0.021609
8.96599 4.04775 9.70179 -0.195313 -0.047104 0.219623
6.57089 3.22905 10.29045 -0.243516 0.105485 -0.248898
7.76016 1.50644 13.91656 0.321207 -0.132480 -0.189262
5.38278 0.76194 13.21962 -0.296830 0.029267 -0.288350
6.28302 5.24562 1.32729 0.193286 0.449439 -0.389169
8.96498 6.79934 4.18522 -0.134745 0.514605 -0.129209
5.66046 7.66566 0.44581 -0.130758 -0.149807 -0.166071
8.18895 9.11556 4.99520 -0.232774 -0.170150 -0.110989
8.96770 8.82024 2.37405 -0.712512 -0.147217 0.437111
7.73935 6.42769 6.65681 -0.079756 -0.144227 -0.183127
5.34712 5.61744 6.03587 -0.148847 0.169835 0.028093
6.24841 5.22058 8.56327 -0.086602 -0.196966 0.010173
8.59662 6.75193 11.27652 0.011526 0.142508 -0.018869
5.67733 7.63347 7.79112 -0.023023 0.280226 0.233770
8.12125 9.13461 12.18134 -0.018834 0.259941 0.154940
8.96062 8.86537 9.61689 -0.169060 -0.137792 0.090809
6.58007 8.07695 10.27645 -0.070015 0.219468 -0.080923
7.77918 6.41796 13.86018 0.067468 -0.043825 -0.155529
5.40670 5.50597 13.22193 -0.348064 -0.019984 -0.173438
6.24196 10.03111 1.34546 -0.092775 0.065697 -0.211522
8.60987 11.43774 4.04471 -0.117216 0.111554 -0.011248
5.69130 12.44853 0.42149 0.007905 -0.399751 -0.187245
8.76507 13.42214 2.16856 0.190250 -0.103535 0.198480
6.45398 12.60317 2.96183 -0.208769 0.034247 -0.152972
7.84772 11.27500 6.66295 -0.645901 0.094446 0.551258
6.31686 10.10407 8.57967 0.310174 0.109809 -0.117886
8.63745 11.53872 11.29698 -0.087926 -0.261212 0.053987
5.66606 12.45174 7.71907 0.145364 -0.052235 -0.128753
8.04388 13.90115 12.18677 -0.162563 -0.350304 -0.566769
8.96760 13.62552 9.66225 -0.023389 -0.036648 -0.017202
6.55727 12.80588 10.25760 -0.024564 -0.014158 -0.104554
7.83009 11.17164 13.89013 0.183370 -0.221132 -0.211843
5.44537 10.40832 13.14646 0.062745 -0.113842 -0.109827
10.92306 0.51987 1.34428 -0.333127 0.049197 0.088598
13.46046 2.04306 4.03409 0.238671 -0.270805 0.282488
12.86257 4.45568 4.87266 -0.078328 -0.151737 -0.099336
13.76251 4.08062 2.33114 -0.224619 -0.129626 0.273569
11.37282 3.31576 2.98643 -0.505267 0.301987 -0.554590
10.22771 0.84460 6.05963 0.351215 0.351349 0.462968
11.03744 0.50346 8.63140 0.198886 0.151098 -0.207058
13.43323 1.82741 11.33297 0.011248 -0.331158 0.133925
10.38146 2.90371 7.85907 -0.058516 -0.426372 -0.418973
12.89090 4.18124 12.26120 0.224345 0.239671 0.160321
13.74996 3.82136 9.62538 0.300414 -0.090112 -0.119279
11.34966 3.22629 10.36772 -0.102456 0.163294 -0.358503
12.61397 1.47366 13.90809 -0.054283 -0.141965 -0.101235
10.17965 0.72163 13.12595 0.308706 0.071607 0.208166
11.08711 5.45986 1.37234 -0.102335 -0.137401 -0.033636
13.46185 6.88174 4.17644 -0.161309 0.265763 -0.019115
10.50357 7.77060 0.41577 0.044400 -0.027724 -0.014724
12.59333 9.22721 4.93663 -0.153190 0.524357 0.205573
11.31729 7.99130 2.98497 -0.066781 0.091662 -0.137912
12.55125 6.40361 6.70304 -0.512574 -0.025725 0.280577
10.15121 5.57767 6.13128 0.157439 -0.043668 0.483989
11.07473 5.30004 8.66109 0.062147 -0.132583 -0.071957
10.46812 7.67758 7.77120 -0.022287 0.390828 0.350198
12.96571 9.07169 12.17433 0.042686 -0.286033 -0.165791
13.72271 8.89221 9.56090 -0.507060 -0.022183 0.346880
11.31865 8.08641 10.32354 0.191730 0.119042 0.017001
12.61369 6.37143 13.83481 0.553192 -0.177494 -0.611070
10.20935 5.75249 13.13332 -0.484789 -0.126275 -0.261914
11.00762 10.11114 1.26855 -0.194407 0.093428 0.086013
13.53394 11.63458 4.20785 0.257171 0.092700 -0.027014
10.57855 12.54216 0.32139 -0.261265 0.132481 0.309139
12.85502 14.06162 4.90635 0.041263 0.148884 0.056976
13.73813 13.59586 2.37163 -0.465192 -0.247013 0.286750
12.51752 11.26987 6.67843 0.408452 -0.116692 -0.247078
10.15321 10.46836 6.02933 0.722116 0.282521 0.371769
11.04702 10.10283 8.57411 -0.034404 -0.291129 0.116165
13.46044 11.46030 11.27740 -0.079230 0.314005 -0.283722
10.42686 12.48608 7.77535 0.047409 0.313076 0.119166
12.93371 13.82702 12.21109 -0.071417 -0.428821 -0.384533
13.76019 13.57482 9.63813 0.189652 -0.138066 -0.166875
11.36334 12.79286 10.30278 0.160936 0.196674 -0.116333
12.64637 11.14736 13.84398 0.209322 -0.333691 -0.340523
10.24477 10.44251 13.07352 -0.455683 0.161096 0.081808
3.98819 1.73119 3.83527 -0.390426 0.314602 0.434436
4.06688 6.60970 11.05628 -0.700128 0.048202 0.310772
0.61717 10.07501 6.00937 -0.042235 0.614140 -0.355936
7.84394 2.07065 6.73745 -0.453495 -0.333246 0.454188
6.52265 7.65752 3.12026 0.230621 0.878783 0.410568
7.88004 13.94557 4.96729 0.301518 0.172230 -0.089510
5.51468 10.07309 5.91373 -0.080187 0.606135 -0.300883
10.35925 3.08199 0.18376 0.348322 -0.325111 0.315992
12.69493 2.01294 6.73670 -0.215756 -0.566076 0.381402
13.68706 9.17365 2.31987 0.344325 -0.563885 -0.207376
13.59613 6.53307 11.03111 -0.519114 0.334651 0.295099
11.19614 12.54730 3.06631 0.392586 0.852480 0.707711
3.58699 1.08751 3.05499 -0.086927 0.016479 -0.277960
3.76573 5.94568 10.24403 -0.006125 0.080596 -0.216561
0.51496 9.11364 6.48751 -0.214637 -0.647681 0.033095
7.75113 3.05787 6.30250 -0.344580 0.529824 0.134040
6.60406 6.69490 2.64093 0.362808 -0.729495 -0.031763
7.66037 0.28519 4.12631 0.563088 -0.060954 -0.247849
5.52857 9.08021 6.35463 -0.164583 -0.448166 -0.077822
10.77004 3.72134 13.78190 0.102197 -0.109413 -0.243077
12.56598 2.99314 6.28886 -0.263032 0.495045 0.050454
13.76036 10.16664 2.75397 0.328144 0.492638 -0.075871
13.19194 5.87429 10.26085 -0.025837 0.092910 -0.225553
11.25294 11.55405 2.65183 0.248319 -0.731878 0.000861
5.03961 1.88286 3.62992 0.603539 -0.162866 -0.035228
5.12399 6.81116 10.95426 0.580943 -0.135841 -0.048708
1.30791 9.89998 5.17686 -0.352718 0.060851 -0.161991
8.52882 2.17787 7.57646 -0.237528 0.041961 0.341551
5.81814 7.48402 3.94254 0.271720 0.131426 0.134575
8.94176 13.58573 5.06201 0.385490 0.507382 -0.588566
6.17889 10.01539 5.04106 -0.353757 0.135470 -0.036968
9.30234 2.94291 14.35088 -0.418449 0.192189 0.031348
13.40833 2.16355 7.55301 -0.249563 -0.096543 0.080110
13.00485 9.28868 1.47453 0.153312 -0.068675 -0.178015
0.26719 6.69931 10.82669 0.519820 -0.195090 -0.065225
10.49844 12.44469 3.90675 0.335624 0.116872 0.091377
-----------------------------------------------------------------------------------
total drift: -0.012764 -0.005767 -0.090053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1788.1899578460 eV
energy without entropy= -1788.2015536568 energy(sigma->0) = -1788.19382312
d Force = 0.4288292E+00[-0.646E+00, 0.150E+01] d Energy = 0.4321752E+00-0.335E-02
d Force =-0.4821639E+02[-0.519E+02,-0.445E+02] d Ewald =-0.4821328E+02-0.311E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.432175 1 .order -0.428829 -1.503523 0.645864
(g-gl).g = 0.208E+01 g.g = 0.212E+01 gl.gl = 0.519E+01
g(Force) = 0.212E+01 g(Stress)= 0.000E+00 ortho =-0.821E-02
gamma = 0.40080
trial = 0.71183
opt step = 0.49932 (harmonic = 0.49793) maximal distance =0.02923761
next E = -1788.286274 (d E = -0.52849)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.5986267E-01 (-0.2608200E+01)
number of electron 1151.9999907 magnetization
augmentation part 77.1175457 magnetization
free energy = -0.178824982427E+04 energy without entropy= -0.178826142008E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4809568E-01 (-0.6296625E-01)
number of electron 1151.9999908 magnetization
augmentation part 77.1357557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
0.9360
free energy = -0.178829791995E+04 energy without entropy= -0.178830951576E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.8446564E-02 (-0.1683588E-02)
number of electron 1151.9999908 magnetization
augmentation part 77.1299172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
1.0341 1.8318
free energy = -0.178828947338E+04 energy without entropy= -0.178830106919E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3199516E-02 (-0.1318107E-02)
number of electron 1151.9999908 magnetization
augmentation part 77.1252182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
1.9484 0.9806 0.9806
free energy = -0.178828627387E+04 energy without entropy= -0.178829786968E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1654555E-03 (-0.4408330E-03)
number of electron 1151.9999908 magnetization
augmentation part 77.1281030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.1078 1.0959 1.0959 0.5344
free energy = -0.178828643932E+04 energy without entropy= -0.178829803513E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6301548E-04 (-0.7569397E-04)
number of electron 1151.9999908 magnetization
augmentation part 77.1278917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
2.2718 1.1477 1.1477 0.7877 0.7877
free energy = -0.178828637631E+04 energy without entropy= -0.178829797212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.5360227E-04 (-0.3292619E-05)
number of electron 1151.9999908 magnetization
augmentation part 77.1281315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
2.6269 1.7438 1.1526 0.9819 0.9819 0.7458
free energy = -0.178828632271E+04 energy without entropy= -0.178829791852E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.4219839E-04 (-0.1020417E-04)
number of electron 1151.9999908 magnetization
augmentation part 77.1280241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
2.7260 1.8861 1.4344 0.8811 0.8811 0.9019 0.8097
free energy = -0.178828628051E+04 energy without entropy= -0.178829787632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1030751E-04 (-0.4700577E-05)
number of electron 1151.9999908 magnetization
augmentation part 77.1277637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
2.8292 1.9003 1.5423 0.9639 0.9639 1.0026 0.8477 0.7648
free energy = -0.178828627020E+04 energy without entropy= -0.178829786601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.7906492E-06 (-0.2739737E-05)
number of electron 1151.9999908 magnetization
augmentation part 77.1277637 magnetization
free energy = -0.178828627099E+04 energy without entropy= -0.178829786680E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0605 2 -86.5132 3 -86.9006 4 -86.5871 5 -87.0121
6 -87.0131 7 -87.2214 8 -87.0407 9 -86.8298 10 -87.1680
11 -86.4796 12 -86.9516 13 -87.2470 14 -86.5705 15 -87.0055
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--------------------------------------------------------------------------------------------------------
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
18.826 26.268 0.001 0.000 -0.000 0.001 0.000 -0.000
26.268 36.658 0.001 0.000 -0.000 0.002 0.000 -0.000
0.001 0.001 4.225 0.000 0.000 7.877 0.000 0.000
0.000 0.000 0.000 4.225 0.000 0.000 7.878 0.001
-0.000 -0.000 0.000 0.000 4.225 0.000 0.001 7.878
0.001 0.002 7.877 0.000 0.000 14.696 0.001 0.000
0.000 0.000 0.000 7.878 0.001 0.001 14.697 0.001
-0.000 -0.000 0.000 0.001 7.878 0.000 0.001 14.697
total augmentation occupancy for first ion, spin component: 1
13.194 -6.982 0.034 -0.023 0.180 -0.011 0.011 -0.071
-6.982 3.833 -0.031 0.013 -0.117 0.008 -0.007 0.043
0.034 -0.031 5.969 0.141 -0.054 -1.962 -0.055 0.022
-0.023 0.013 0.141 6.316 -0.106 -0.055 -2.097 0.034
0.180 -0.117 -0.054 -0.106 5.898 0.022 0.034 -1.934
-0.011 0.008 -1.962 -0.055 0.022 0.665 0.021 -0.008
0.011 -0.007 -0.055 -2.097 0.034 0.021 0.717 -0.012
-0.071 0.043 0.022 0.034 -1.934 -0.008 -0.012 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14329.16542-13781.83022-12954.18681 165.23845 104.43312 -171.38419
Hartree 8649.34400 8993.38301 8776.58941 55.09819 36.70890 -80.77413
E(xc) -5283.57054 -5282.79032 -5282.31533 0.64798 0.15393 -0.23099
Local -11124.94728-11994.14758-12477.50842 -198.89886 -132.62737 245.35050
n-local -1051.13435 -1053.72287 -993.63192 -1.49526 2.20870 -1.86225
augment 555.68037 555.50696 542.20770 -0.58048 -0.32332 0.89929
Kinetic 21071.59815 21046.06569 20804.27180 -18.90440 -10.07159 13.53588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.0045016 19.6642320 -47.3740138 1.1056132 0.4823682 5.5341126
in kB 13.4726220 10.5952428 -25.5254911 0.5957131 0.2599038 2.9818234
external PRESSURE = -0.4858754 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.438E+02 0.492E+01 -.603E+02 -.572E+02 -.110E+02 0.731E+02 0.138E+02 0.621E+01 -.129E+02 -.587E-04 0.219E-03 -.209E-02
-.401E+00 -.143E+01 0.301E+02 -.108E+01 0.366E+01 -.299E+02 0.134E+01 -.174E+01 -.360E+00 -.250E-03 -.883E-03 -.128E-02
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0.446E+01 0.433E+01 -.997E+01 -.538E+01 -.673E+01 0.990E+01 0.711E+00 0.198E+01 0.221E+00 -.149E-03 0.177E-02 -.117E-02
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-----------------------------------------------------------------------------------------------
-.194E+02 0.134E+02 0.401E+02 0.405E-12 -.472E-12 0.135E-12 0.194E+02 -.134E+02 -.402E+02 -.192E-03 -.426E-02 0.614E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48950 1.41731 0.05290 0.069025 0.115067 0.125986
3.86999 0.84078 5.42988 -0.134416 0.097470 0.071576
0.89782 3.86173 1.81139 -0.092888 -0.076527 0.036189
3.28092 3.38271 3.59377 0.017495 0.191009 0.045680
1.49969 1.39049 7.21750 -0.081219 0.182678 0.195237
3.87164 0.93823 12.64441 0.168140 -0.064926 0.199496
0.91174 3.75440 9.07420 -0.155222 0.142420 0.232627
3.28810 3.31186 10.89191 -0.341799 -0.168991 -0.173255
1.51943 6.21799 0.03505 -0.132403 -0.174629 0.075754
3.82142 5.71410 5.47132 0.165452 0.281101 0.137961
0.96316 8.67650 1.74402 0.016962 -0.169863 0.375264
3.23823 8.11151 3.61310 0.082974 -0.105067 -0.011118
1.43616 6.19376 7.31174 0.081345 0.035779 -0.094106
3.89261 5.68016 12.61996 0.034690 0.116832 0.148960
0.86922 8.69291 9.08584 0.031669 -0.215273 -0.142686
3.31905 8.23675 10.78944 -0.012776 -0.050385 0.001403
1.56457 11.03560 0.00122 0.111797 0.124236 0.062154
3.81379 10.45928 5.43524 0.278129 0.116861 -0.413300
0.86924 13.41121 1.82472 0.118273 -0.145176 -0.085165
3.21484 12.85755 3.65660 -0.258031 0.076315 -0.290975
1.51030 11.02056 7.27425 0.039724 -0.063729 0.163478
3.92995 10.57799 12.60015 -0.077991 0.184376 0.017351
0.88696 13.40980 9.05011 -0.009847 -0.038358 0.213685
3.29968 12.95858 10.82660 0.079147 -0.066285 0.287716
6.23575 1.36198 0.07766 0.005272 0.282449 0.217511
8.72569 1.14303 5.47615 -0.033474 -0.070521 -0.142877
5.67690 3.83213 1.81633 0.146482 -0.181238 -0.065770
8.14929 3.48569 3.59151 -0.410739 0.129201 -0.218313
6.21371 1.46207 7.27474 -0.017323 0.247448 -0.003800
8.65511 0.94130 12.64663 -0.225315 -0.103627 0.069916
5.64593 3.78304 9.05432 -0.188875 0.407268 0.374101
8.06170 3.40040 10.89835 0.071838 0.033353 -0.052439
6.25601 6.22232 0.01325 0.174077 -0.085588 0.155179
8.70354 5.85126 5.45806 0.107401 -0.229988 0.254706
5.64735 8.58473 1.80904 -0.286622 0.057235 0.125496
8.18858 8.15279 3.66671 -0.054130 -0.222965 -0.054658
6.24598 6.20595 7.26962 0.120986 -0.027984 -0.148692
8.66152 5.83711 12.61886 0.164091 0.039904 0.031224
5.69819 8.69470 9.04621 -0.091266 -0.080555 -0.065833
8.09201 8.23426 10.83929 -0.078299 -0.287361 -0.012090
6.29940 10.98858 0.02312 -0.053542 0.153122 0.212513
8.66271 10.59172 5.44544 0.289385 0.026095 -0.228578
5.59145 13.31999 1.78195 0.030020 -0.033761 0.131089
7.96123 12.84381 3.50318 -0.303688 -0.308278 -0.010672
6.31690 11.04675 7.23009 0.204569 -0.044558 -0.000819
8.68375 10.59459 12.61788 0.334596 -0.038759 0.104201
5.68075 13.41646 9.02561 -0.253693 -0.039309 0.067324
8.05291 12.97117 10.83996 0.075354 0.269622 0.292091
11.05276 1.41123 -0.02095 -0.113614 0.016879 -0.099464
13.49997 1.09687 5.38969 0.067645 -0.100944 -0.285396
10.48538 3.99602 1.76167 -0.156489 -0.143549 0.455412
12.87106 3.47209 3.56464 0.128980 0.120410 -0.306593
11.06248 1.50442 7.33787 0.223140 -0.071117 -0.266699
13.48736 0.88908 12.66841 0.142617 0.060139 -0.072519
10.47016 3.86519 9.14065 0.034761 0.270442 0.482991
12.88015 3.27570 10.90751 -0.174027 0.044214 -0.209447
11.10253 6.32157 -0.00580 -0.184940 0.340758 0.202078
13.42433 5.86420 5.43832 0.314106 0.085805 0.068207
10.45441 8.66203 1.77955 0.140350 -0.135611 -0.272622
12.79334 8.27510 3.63163 -0.158764 -0.345200 -0.071105
11.05148 6.24351 7.32257 0.101601 -0.236055 -0.208885
13.50257 5.66142 12.63516 -0.065967 0.132872 0.078654
10.47107 8.67403 9.07245 -0.117697 -0.017080 -0.326517
12.87337 8.18532 10.80037 0.071147 -0.073542 -0.092582
11.10259 11.06392 14.31305 -0.065955 -0.081307 -0.078422
13.36392 10.58923 5.43587 0.082506 -0.173734 0.515556
10.35892 13.41690 1.70796 -0.236280 -0.138809 -0.016246
12.86408 13.01681 3.65285 -0.230151 0.211132 -0.235282
11.03334 11.07513 7.27712 -0.143948 -0.204776 -0.319791
13.52643 10.52510 12.60011 0.084445 0.223582 0.397377
10.47220 13.44295 9.09397 -0.087919 -0.294726 0.083645
12.88965 12.92285 10.84982 -0.132497 -0.069614 0.208980
1.49693 0.46519 1.37633 -0.139411 -0.009487 -0.048255
0.91870 2.86934 0.51734 0.056485 -0.212740 -0.011379
3.30100 4.26406 4.98713 0.061722 -0.256687 -0.235324
4.18706 4.09052 2.40299 -0.113244 0.027322 0.078073
1.73827 3.27984 3.07521 0.150310 0.095797 -0.053242
2.98919 1.52527 6.63802 0.395659 -0.227167 -0.206843
0.62781 0.81162 5.97377 -0.065505 0.006047 -0.266894
1.41068 0.49007 8.57517 0.062735 -0.007923 -0.194743
3.88441 1.87423 11.31834 0.025342 -0.039921 -0.059095
1.00873 2.87474 7.71968 0.111383 -0.338647 -0.181776
3.27332 4.21604 12.23195 0.063941 0.225485 0.264046
4.13239 3.94392 9.65531 0.300244 0.100612 0.104349
1.76023 3.17440 10.33147 0.193292 0.042136 0.005717
3.00948 1.57343 13.87255 -0.097144 -0.112910 -0.041632
0.63984 0.77298 13.19986 -0.123564 0.180291 0.092003
1.51209 5.28348 1.36117 0.106156 0.099734 0.019718
3.79843 6.66741 4.14311 -0.116079 0.147446 -0.001348
0.95852 7.67554 0.45422 -0.145374 0.033257 -0.043584
3.17026 9.02618 4.95222 -0.141021 0.197443 0.126845
4.12846 8.77416 2.41543 0.219654 -0.150127 -0.096300
1.75989 7.94812 2.99561 -0.518342 0.199656 -0.380102
2.95484 6.31935 6.72190 -0.179681 -0.175789 -0.037895
0.53497 5.63386 6.07261 -0.089547 0.126735 -0.031542
1.41864 5.23864 8.63613 -0.101850 0.020722 -0.020465
0.89734 7.64272 7.81953 0.146335 0.051193 0.180105
3.36950 9.12320 12.15669 0.019467 0.034265 0.093691
4.18187 8.93576 9.57358 -0.101283 0.061861 -0.063933
1.75759 8.10675 10.31809 0.056800 0.103892 -0.013241
3.02262 6.35199 13.83628 0.253423 -0.077061 -0.313177
0.62637 5.52260 13.24838 -0.138454 0.063929 -0.027007
1.71550 10.04830 1.28125 0.060489 0.014270 -0.165944
3.72522 11.40054 4.09068 0.142668 -0.432338 0.284265
0.93318 12.44947 0.50407 -0.083362 -0.064491 0.138188
3.23749 13.76537 5.00660 0.270113 0.135681 0.189365
4.08507 13.43041 2.38724 0.051320 -0.108095 0.003752
1.69801 12.77623 3.07096 0.172030 0.094764 0.126379
3.04296 11.16239 6.69738 -0.042902 -0.119472 0.190266
1.46160 10.11814 8.64407 0.387915 0.204259 -0.005918
3.89712 11.51406 11.27311 -0.047016 0.179956 -0.169471
0.89705 12.46152 7.73345 0.207941 -0.059904 -0.161050
3.30293 13.88369 12.17383 -0.049202 -0.185939 -0.204023
4.16754 13.58940 9.60768 0.115321 -0.056188 -0.087232
1.77758 12.81265 10.28358 -0.105222 0.127293 -0.223689
3.06573 11.25906 13.80358 0.001472 -0.137652 -0.261722
0.67206 10.40925 13.16200 -0.122174 0.095236 0.068867
6.13790 0.43398 1.41530 -0.032097 -0.215608 0.059670
8.78652 2.07639 4.08081 0.121243 -0.199542 0.243862
5.66327 2.81585 0.53931 0.108161 0.067026 0.093730
8.05783 4.47151 4.88403 -0.004469 0.123920 0.157789
8.97248 4.19257 2.39240 0.467762 -0.187544 -0.107731
6.62515 3.24638 3.01940 0.241622 0.011974 0.089324
5.35582 0.74585 6.09030 0.122964 0.033293 -0.059972
6.24847 0.48330 8.58178 0.240681 0.004019 0.016671
8.61301 1.95124 11.37184 -0.056672 0.083041 0.005279
5.47860 2.84927 7.76397 -0.165859 -0.403706 -0.075299
8.10975 4.36229 12.21115 -0.025436 0.024422 0.039337
8.95943 4.04852 9.70515 0.038394 -0.033694 0.085179
6.56697 3.22612 10.28666 -0.138779 0.096591 -0.142577
7.76412 1.51056 13.91070 0.140518 -0.152761 -0.072640
5.38407 0.75895 13.22224 -0.221168 0.060683 -0.223477
6.28444 5.24798 1.32379 0.090666 0.157977 -0.189415
8.96026 6.80137 4.18049 -0.030187 0.302709 0.003721
5.66226 7.66610 0.44779 -0.164159 -0.078896 -0.135806
8.19092 9.11251 4.99266 -0.201156 -0.055047 -0.030677
8.96293 8.82500 2.38050 -0.336037 -0.141781 0.174879
7.74340 6.43099 6.65489 -0.097500 -0.135351 -0.135071
5.35443 5.61295 6.03862 -0.247831 0.162353 -0.029460
6.24935 5.22041 8.56400 -0.052619 -0.110796 -0.003220
8.59788 6.75312 11.27748 0.020921 0.040890 0.005448
5.67392 7.63433 7.79185 0.018841 0.190219 0.178284
8.12177 9.13605 12.18197 -0.043965 0.142825 0.088339
8.95606 8.86895 9.62180 -0.001281 -0.145771 -0.019435
6.57874 8.07397 10.26979 0.001710 0.204482 0.015218
7.78187 6.41983 13.85772 0.005200 -0.031463 -0.089705
5.40759 5.50703 13.22520 -0.256369 -0.042173 -0.143141
6.24445 10.03015 1.34550 -0.082982 0.123502 -0.189824
8.60984 11.43897 4.04114 -0.068758 -0.003663 0.106831
5.69185 12.44789 0.42267 -0.037047 -0.229389 -0.086290
8.76459 13.42653 2.16763 0.135087 -0.097062 0.165482
6.45243 12.60383 2.95991 -0.106988 0.037231 -0.095370
7.84335 11.27957 6.66305 -0.313952 0.004965 0.304850
6.31332 10.10699 8.57594 0.296077 -0.019568 0.033443
8.64039 11.53710 11.29905 -0.119809 -0.111832 -0.008236
5.66445 12.45008 7.71968 0.105975 0.052286 -0.078916
8.04606 13.89925 12.18348 -0.158631 -0.170377 -0.316604
8.96321 13.62751 9.66572 0.055397 -0.033923 -0.040259
6.55507 12.80219 10.25566 0.008371 0.037130 -0.078730
7.83492 11.17738 13.88532 0.028663 -0.235221 -0.082434
5.44862 10.40643 13.15057 -0.000018 -0.083953 -0.102999
10.93129 0.52128 1.34377 -0.354750 0.032616 0.111172
13.45867 2.04039 4.03704 0.208500 -0.132948 0.113331
12.85893 4.45437 4.87391 -0.033992 -0.076283 -0.127640
13.75644 4.08458 2.33747 -0.017772 -0.122557 0.086129
11.36628 3.31483 2.97996 -0.197112 0.220714 -0.266096
10.23328 0.84213 6.06887 0.051247 0.242025 0.118748
11.03676 0.50497 8.63160 0.185321 0.099861 -0.151122
13.43606 1.82666 11.33445 -0.030028 -0.217107 0.087157
10.38404 2.90480 7.85605 -0.084782 -0.268736 -0.216845
12.88848 4.18290 12.26066 0.176393 0.128666 0.147165
13.74718 3.82369 9.62555 0.207354 -0.108088 -0.032933
11.34434 3.22247 10.36389 0.056296 0.134303 -0.180211
12.61992 1.47725 13.90430 -0.154859 -0.117505 0.010648
10.18520 0.72260 13.13239 0.118234 0.019455 0.056609
11.08725 5.45925 1.37119 -0.060457 -0.112768 0.044566
13.46205 6.88105 4.17559 -0.103121 0.173739 -0.008988
10.50175 7.77036 0.41715 0.060859 -0.031621 -0.039364
12.60087 9.22621 4.93757 -0.261286 0.340558 0.104522
11.31724 7.99114 2.98241 -0.020427 0.038194 -0.044406
12.55287 6.40838 6.70214 -0.376700 -0.067305 0.164376
10.15643 5.57913 6.13367 -0.008964 -0.078984 0.291256
11.07377 5.30171 8.65978 0.076009 -0.128825 -0.040040
10.46494 7.67987 7.77161 0.032983 0.230928 0.263977
12.96093 9.06960 12.17242 0.093220 -0.122551 -0.022377
13.71418 8.89091 9.56876 -0.130285 0.024433 0.101162
11.31530 8.08216 10.32243 0.162347 0.133471 0.000473
12.62201 6.37271 13.83135 0.241675 -0.113151 -0.359127
10.21234 5.75081 13.13205 -0.376544 -0.040341 -0.109351
11.01263 10.11198 1.26733 -0.214351 0.057343 0.039847
13.52958 11.63561 4.20622 0.278012 0.016570 0.012325
10.57991 12.54419 0.32348 -0.219310 0.004643 0.143902
12.85472 14.06246 4.90756 -0.002857 0.006189 -0.013653
13.73412 13.60229 2.37629 -0.206233 -0.240814 0.105112
12.52078 11.27253 6.67144 0.179257 -0.083530 -0.043445
10.15678 10.46340 6.03783 0.455988 0.256113 0.143351
11.04581 10.10144 8.57626 0.038576 -0.081041 -0.022654
13.46197 11.46060 11.27701 -0.077461 0.223736 -0.201496
10.42300 12.48710 7.77737 0.100350 0.192353 0.024155
12.93204 13.82538 12.20936 -0.043804 -0.267045 -0.238052
13.75787 13.57825 9.64189 0.106422 -0.161308 -0.120148
11.35915 12.78875 10.30068 0.189376 0.212470 -0.089143
12.65515 11.15077 13.83936 -0.051288 -0.274578 -0.147730
10.24614 10.43892 13.07622 -0.304780 0.166734 0.102344
3.98460 1.73141 3.83741 -0.198229 0.233379 0.315005
4.06445 6.60808 11.05894 -0.501291 0.067224 0.262874
0.62107 10.07883 6.00925 -0.182194 0.394754 -0.240516
7.84836 2.06833 6.73465 -0.461978 -0.263361 0.299225
6.52020 7.66164 3.12128 0.200708 0.503693 0.192312
7.87674 13.94577 4.96729 0.289345 0.098995 -0.115391
5.51716 10.07306 5.91368 -0.144858 0.484306 -0.143220
10.36031 3.08222 0.18486 0.239077 -0.226379 0.263948
12.69575 2.01257 6.73865 -0.215275 -0.414101 0.149060
13.68695 9.17192 2.31902 0.231046 -0.374898 -0.093801
13.59426 6.53271 11.03303 -0.384746 0.242575 0.283000
11.19373 12.55019 3.06797 0.344730 0.498516 0.378088
3.58930 1.08323 3.05365 -0.073102 0.078756 -0.198156
3.76838 5.94302 10.24439 -0.012898 0.099876 -0.187414
0.52026 9.11124 6.49100 -0.211170 -0.429580 -0.057477
7.75863 3.06001 6.29755 -0.347705 0.378659 0.190882
6.59653 6.68907 2.63533 0.356772 -0.380756 0.119429
7.64793 0.28804 4.12938 0.598454 -0.119701 -0.210646
5.53468 9.07683 6.35855 -0.190409 -0.298134 -0.138040
10.76787 3.72605 13.77989 0.070245 -0.176855 -0.149704
12.57256 2.99846 6.28291 -0.263097 0.256597 0.163724
13.75257 10.17066 2.75756 0.337240 0.296464 -0.136999
13.19474 5.87113 10.26120 -0.031290 0.121556 -0.196089
11.24648 11.54538 2.64519 0.248483 -0.302701 0.165830
5.04067 1.88454 3.62512 0.409798 -0.176722 0.026337
5.12688 6.81310 10.95122 0.367627 -0.162415 -0.012531
1.31391 9.89537 5.18317 -0.323919 0.079433 -0.229222
8.53436 2.18014 7.57084 -0.221581 0.027259 0.373040
5.81251 7.47823 3.93735 0.270588 0.156957 0.184659
8.93521 13.57478 5.07318 0.341003 0.552121 -0.607165
6.18306 10.01041 5.04694 -0.300335 0.145375 -0.134929
9.29951 2.94110 14.34559 -0.244020 0.206149 0.085399
13.41280 2.16771 7.54945 -0.249999 -0.113881 0.113214
12.99919 9.29355 1.47768 0.197080 -0.098377 -0.167623
0.26766 6.70117 10.82265 0.399553 -0.208034 -0.016702
10.49228 12.43926 3.90217 0.324382 0.139762 0.141192
-----------------------------------------------------------------------------------
total drift: -0.035743 -0.032632 -0.107170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1788.2862709904 eV
energy without entropy= -1788.2978668011 energy(sigma->0) = -1788.29013626
d Force = 0.9649863E-01[ 0.186E-03, 0.193E+00] d Energy = 0.9631314E-01 0.185E-03
d Force = 0.1516360E+02[ 0.148E+02, 0.155E+02] d Ewald = 0.1516352E+02 0.823E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1714226E+00 (-0.1507033E+02)
number of electron 1151.9999895 magnetization
augmentation part 77.1598665 magnetization
free energy = -0.178845769285E+04 energy without entropy= -0.178846928866E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2881073E+00 (-0.3511455E+00)
number of electron 1151.9999894 magnetization
augmentation part 77.1583945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
0.9058
free energy = -0.178874580019E+04 energy without entropy= -0.178875739600E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3796612E-01 (-0.7655374E-02)
number of electron 1151.9999894 magnetization
augmentation part 77.1463737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
1.0276 1.8734
free energy = -0.178870783407E+04 energy without entropy= -0.178871942988E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1753093E-01 (-0.6457053E-02)
number of electron 1151.9999894 magnetization
augmentation part 77.1468795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.9685 1.0008 0.8547
free energy = -0.178869030314E+04 energy without entropy= -0.178870189895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.9615739E-03 (-0.2279082E-02)
number of electron 1151.9999894 magnetization
augmentation part 77.1455261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
2.0647 0.9357 0.9357 0.5719
free energy = -0.178869126471E+04 energy without entropy= -0.178870286052E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3342487E-03 (-0.3033737E-03)
number of electron 1151.9999894 magnetization
augmentation part 77.1446815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.1697 1.1872 1.0922 0.8039 0.8039
free energy = -0.178869093046E+04 energy without entropy= -0.178870252627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3312360E-03 (-0.1993984E-04)
number of electron 1151.9999894 magnetization
augmentation part 77.1449789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
2.6858 1.7305 1.1836 0.8462 0.8437 0.8437
free energy = -0.178869059923E+04 energy without entropy= -0.178870219504E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2313726E-03 (-0.3694082E-04)
number of electron 1151.9999894 magnetization
augmentation part 77.1451458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
2.9307 1.9273 1.9273 0.9784 0.9103 0.8428 0.8428
free energy = -0.178869036785E+04 energy without entropy= -0.178870196366E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2609173E-04 (-0.3295725E-04)
number of electron 1151.9999894 magnetization
augmentation part 77.1450042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
3.0070 2.0191 2.0191 0.8435 0.8435 0.9651 0.9651 0.8108
free energy = -0.178869034176E+04 energy without entropy= -0.178870193757E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1559763E-04 (-0.1808508E-04)
number of electron 1151.9999894 magnetization
augmentation part 77.1452915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
2.9852 1.9693 1.9693 0.8396 0.8396 1.0221 0.9128 0.6912 0.2930
free energy = -0.178869035736E+04 energy without entropy= -0.178870195317E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1782275E-05 (-0.3504185E-06)
number of electron 1151.9999894 magnetization
augmentation part 77.1452915 magnetization
free energy = -0.178869035558E+04 energy without entropy= -0.178870195139E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0834 2 -86.3891 3 -86.9402 4 -86.5524 5 -86.9942
6 -87.0534 7 -87.3162 8 -87.0612 9 -86.7818 10 -87.2481
11 -86.4493 12 -86.9953 13 -87.3591 14 -86.5107 15 -86.9733
16 -86.5275 17 -86.9382 18 -86.5281 19 -87.0040 20 -86.9377
21 -86.4067 22 -86.8683 23 -86.9992 24 -86.9140 25 -87.2458
26 -86.5199 27 -87.1878 28 -87.1103 29 -86.2993 30 -87.0627
31 -87.0946 32 -87.2259 33 -87.0407 34 -87.1506 35 -86.6492
36 -86.6255 37 -87.3622 38 -87.1738 39 -87.0406 40 -87.0975
41 -87.0094 42 -87.0091 43 -87.0716 44 -86.9553 45 -86.5114
46 -87.0482 47 -86.7968 48 -86.9343 49 -86.4661 50 -86.4739
51 -86.5352 52 -87.0019 53 -86.5851 54 -86.9978 55 -87.1465
56 -87.2087 57 -87.0545 58 -87.2284 59 -87.1078 60 -86.4514
61 -87.2436 62 -86.5757 63 -87.0279 64 -86.5568 65 -87.0627
66 -86.2544 67 -86.4957 68 -86.4167 69 -86.8918 70 -87.0317
71 -86.9714 72 -86.9814 73 -72.9667 74 -72.9677 75 -72.9362
76 -72.8301 77 -72.8469 78 -72.7396 79 -72.7818 80 -72.9694
81 -73.0223 82 -73.1486 83 -72.8277 84 -73.1158 85 -73.1624
86 -73.0197 87 -73.0282 88 -72.8595 89 -73.1467 90 -72.7191
91 -72.8584 92 -72.8654 93 -72.8203 94 -73.2483 95 -73.1759
96 -73.2146 97 -73.2349 98 -72.7736 99 -72.7942 100 -72.9624
101 -72.7783 102 -72.8089 103 -72.6402 104 -72.8014 105 -72.9584
106 -72.7052 107 -73.0885 108 -72.9008 109 -72.6923 110 -72.6963
111 -72.8073 112 -72.8012 113 -72.8839 114 -72.8162 115 -72.9525
116 -72.8762 117 -72.9909 118 -73.0992 119 -72.8309 120 -73.0979
121 -73.1987 122 -72.9457 123 -73.2297 124 -72.5047 125 -72.6267
126 -73.0369 127 -72.6609 128 -73.1330 129 -73.1606 130 -73.1382
131 -73.1984 132 -73.0715 133 -73.1568 134 -72.8015 135 -72.8379
136 -72.9466 137 -72.9922 138 -73.2171 139 -73.2283 140 -73.1660
141 -73.0633 142 -73.2264 143 -72.9907 144 -73.0504 145 -73.1094
146 -73.0651 147 -72.8594 148 -72.9106 149 -73.0839 150 -72.9404
151 -72.7337 152 -72.9847 153 -72.8243 154 -72.7397 155 -72.9385
156 -72.7226 157 -72.8752 158 -72.9586 159 -72.8572 160 -73.0198
161 -72.8814 162 -72.7019 163 -72.7396 164 -73.1397 165 -72.9311
166 -72.8032 167 -72.7968 168 -72.8401 169 -73.0559 170 -72.9233
171 -72.9083 172 -73.2903 173 -73.1527 174 -72.8709 175 -72.7563
176 -72.7645 177 -72.9572 178 -73.0640 179 -72.4852 180 -72.7855
181 -73.1904 182 -73.1069 183 -73.1798 184 -73.1217 185 -72.8683
186 -72.8188 187 -72.9504 188 -72.9068 189 -73.2000 190 -73.2118
191 -72.5480 192 -72.7723 193 -72.6502 194 -72.8045 195 -72.7036
196 -72.9419 197 -72.9222 198 -72.9110 199 -72.8733 200 -72.9140
201 -72.9378 202 -72.9573 203 -73.0034 204 -72.9984 205 -50.0215
206 -50.0329 207 -49.8530 208 -49.8526 209 -50.1590 210 -50.3496
211 -50.1152 212 -50.0738 213 -50.0675 214 -50.0255 215 -50.1113
216 -50.0067 217 -34.3152 218 -34.3998 219 -34.3134 220 -34.2917
221 -34.5356 222 -35.9017 223 -34.4578 224 -34.3845 225 -34.4659
226 -34.3213 227 -34.4358 228 -34.4536 229 -34.4047 230 -34.3791
231 -34.3094 232 -34.3302 233 -34.5244 234 -35.7460 235 -34.5276
236 -34.4305 237 -34.5051 238 -34.4349 239 -34.3979 240 -34.4926
E-fermi : 2.2657 XC(G=0): -8.8745 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
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Hartree 8706.70551 8956.37471 8785.33906 49.68277 37.91525 -77.62858
E(xc) -5285.08606 -5283.67942 -5283.16852 0.72600 0.16722 -0.25084
Local -11334.56803-11831.72611-12499.36222 -164.57256 -134.66315 235.05393
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Kinetic 21072.89592 21061.47781 20800.67536 -16.54980 -10.36954 13.53666
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 45.0900606 16.9644708 -49.6743175 -1.9465164 0.1927902 5.9558624
in kB 24.2948792 9.1405903 -26.7649128 -1.0487984 0.1038769 3.2090655
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
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-----------------------------------------------------------------------------------------------
-.206E+02 0.121E+02 0.530E+02 -.220E-12 0.312E-12 0.142E-12 0.205E+02 -.121E+02 -.532E+02 0.224E-02 0.511E-02 0.195E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48523 1.41450 0.05631 -0.112577 0.009302 0.087475
3.86326 0.84866 5.42646 0.270896 -0.135779 0.223849
0.90088 3.85971 1.80921 0.274707 -0.093176 0.143228
3.28950 3.39057 3.59316 0.142040 0.163916 -0.064347
1.49573 1.38664 7.21798 0.125622 -0.069091 -0.308343
3.87193 0.94060 12.64898 -0.359049 -0.249143 -0.129936
0.91439 3.75023 9.07481 0.114608 0.017190 0.102323
3.28499 3.31116 10.89003 0.157139 0.023691 0.305891
1.51262 6.20407 0.03832 -0.071860 0.414086 -0.205203
3.81586 5.73003 5.47415 -0.219185 -0.210730 -0.298799
0.96530 8.67011 1.74794 0.102552 -0.001212 -0.114472
3.23807 8.11265 3.61518 -0.065993 0.268280 -0.281586
1.43280 6.19546 7.30866 -0.242866 -0.111866 0.133352
3.88917 5.69085 12.61748 -0.190221 -0.139472 0.258237
0.87313 8.68767 9.07868 0.390290 0.204930 0.355947
3.32541 8.23665 10.78910 -0.039944 0.428225 0.020944
1.56298 11.03835 -0.00218 0.060417 -0.086363 0.203427
3.82069 10.46108 5.42757 -0.334468 0.303634 0.026174
0.87284 13.40032 1.82709 0.022370 0.036663 0.088907
3.21567 12.86034 3.64682 0.188905 0.026493 0.462575
1.51037 11.01365 7.27598 0.083794 -0.100620 0.149413
3.92457 10.58720 12.59869 0.072071 -0.003860 -0.237706
0.89449 13.40407 9.05558 -0.022585 -0.068258 -0.318282
3.30315 12.96109 10.83002 0.265439 0.008330 -0.181642
6.23233 1.36417 0.08062 -0.154598 -0.057363 0.106996
8.71582 1.14798 5.48659 -0.133364 0.078562 -0.204382
5.69534 3.82883 1.82000 -0.367688 -0.022194 -0.009958
8.14426 3.49057 3.59165 0.337849 -0.064104 -0.045589
6.21065 1.46990 7.27924 -0.456381 -0.446100 -0.009014
8.64221 0.94380 12.65026 0.011383 -0.335579 -0.147215
5.64342 3.78864 9.06526 -0.014974 -0.058602 -0.232664
8.06744 3.41190 10.89629 -0.019432 -0.302045 0.075700
6.25680 6.21427 0.01480 -0.201252 0.096928 -0.224400
8.69969 5.84132 5.46632 0.161304 0.216631 -0.113913
5.64468 8.57959 1.81173 0.049925 0.172713 -0.310986
8.19055 8.15021 3.66923 0.149979 0.004031 0.063635
6.23953 6.20322 7.26097 -0.036493 0.037856 0.214981
8.66390 5.83974 12.61965 -0.349759 0.128329 -0.093454
5.69796 8.68843 9.04571 0.179965 0.299799 0.148480
8.09350 8.23295 10.83821 0.085277 -0.026942 0.041333
6.29318 10.98533 0.02049 -0.151457 0.028121 -0.059673
8.66714 10.59670 5.44132 0.061043 -0.170872 0.248200
5.59127 13.31111 1.78387 0.122660 -0.018314 -0.214026
7.94876 12.83415 3.50543 0.154981 -0.096871 0.187739
6.31892 11.04161 7.22812 0.030536 0.118178 0.434486
8.68308 10.59705 12.62110 -0.066913 -0.028062 -0.158547
5.68113 13.41067 9.02923 0.113305 0.230416 -0.257124
8.06054 12.97619 10.83907 -0.131543 0.146402 0.055246
11.03914 1.40811 -0.02653 -0.108422 -0.320343 0.187929
13.49885 1.10237 5.38556 0.000673 -0.332458 -0.360695
10.48076 3.98822 1.76533 0.504627 -0.003730 0.212885
12.87890 3.47987 3.55673 0.065844 -0.284738 -0.143791
11.07367 1.50645 7.33369 -0.505758 -0.498328 -0.185059
13.48533 0.89181 12.66359 -0.338344 -0.099328 0.258688
10.47104 3.86694 9.14910 0.347482 -0.172225 -0.191816
12.88532 3.27887 10.89802 -0.007402 -0.000220 0.442566
11.08729 6.32743 -0.00826 0.350179 -0.281392 0.243376
13.42290 5.86634 5.44346 -0.084357 0.146513 -0.256051
10.45457 8.65985 1.77094 0.047142 -0.225776 0.202448
12.78794 8.27403 3.62858 -0.081159 0.116272 0.282597
11.04851 6.23628 7.32090 -0.230440 -0.069569 0.137911
13.49969 5.67293 12.63122 -0.170372 -0.149130 0.175789
10.46992 8.66867 9.06417 0.307528 0.336455 0.150654
12.88241 8.18892 10.79473 0.096469 0.297770 0.022514
11.09145 11.05708 14.31831 -0.150103 0.139239 -0.170927
13.36980 10.58708 5.45256 -0.515589 0.162133 -0.139083
10.35817 13.40428 1.71785 -0.189112 0.146712 -0.240252
12.85967 13.02162 3.64696 0.392253 -0.169132 0.269945
11.02609 11.06691 7.26911 0.174728 0.235749 0.069633
13.52505 10.53473 12.60897 -0.219513 0.047650 -0.161169
10.47483 13.42893 9.09757 0.285330 0.370391 -0.273422
12.89508 12.92541 10.85100 -0.024464 0.022224 -0.115697
1.48790 0.46010 1.37751 -0.115820 -0.031557 -0.053660
0.92022 2.86453 0.52125 0.048631 -0.125161 -0.016250
3.31283 4.26467 4.98393 0.114958 0.138985 -0.047379
4.19331 4.09525 2.39328 0.084051 -0.066927 0.133452
1.75020 3.28735 3.07852 -0.094458 0.146954 -0.252316
2.99390 1.51223 6.64018 0.004989 -0.071025 0.023317
0.62691 0.81719 5.95497 0.182715 0.103791 0.064807
1.41008 0.48635 8.56645 0.014867 -0.139229 -0.003473
3.88339 1.87070 11.31560 -0.048135 0.020049 -0.010149
1.01602 2.86519 7.71787 -0.001492 0.033267 0.059381
3.27604 4.21887 12.24043 0.042570 0.035876 -0.066656
4.14521 3.94972 9.66329 -0.175472 0.116385 0.303392
1.77032 3.17933 10.33828 -0.297473 0.055977 -0.333457
2.99965 1.56656 13.87808 0.157636 -0.140114 -0.184105
0.62767 0.78537 13.19751 0.186561 0.148473 0.249178
1.51470 5.28655 1.36095 0.026747 -0.242131 0.311537
3.78844 6.67991 4.14347 0.005274 -0.201863 0.176317
0.95404 7.67317 0.44847 -0.078202 -0.043696 0.095183
3.15928 9.03159 4.94959 -0.033031 0.210362 0.126187
4.13439 8.76296 2.40723 -0.149405 -0.157040 0.198236
1.75639 7.95758 2.99800 -0.295737 0.063757 -0.203422
2.93980 6.30282 6.72375 0.088458 -0.008903 -0.072865
0.52547 5.64615 6.06607 0.243958 0.114456 0.218965
1.40959 5.23721 8.63601 -0.093938 0.084326 -0.144613
0.90858 7.64536 7.82699 0.141533 -0.255679 -0.185816
3.37378 9.12769 12.16190 -0.012728 -0.119532 -0.142604
4.18488 8.94114 9.56075 -0.346262 -0.099736 0.218800
1.76377 8.11496 10.32607 -0.135595 0.078026 -0.212094
3.01337 6.34665 13.83516 0.282532 -0.034790 -0.289919
0.61814 5.52791 13.24639 -0.067706 -0.002321 -0.022011
1.72301 10.04747 1.27484 -0.084218 -0.163423 -0.085995
3.72494 11.39713 4.08913 0.077181 -0.153417 0.079569
0.92930 12.44530 0.50970 -0.034020 -0.094414 0.041504
3.25414 13.76598 5.01093 0.170764 -0.141135 -0.182430
4.09252 13.42191 2.38517 -0.117707 -0.039611 -0.039624
1.70940 12.78486 3.08212 -0.338218 0.096292 -0.213676
3.04300 11.15030 6.71250 0.242415 -0.272203 -0.267144
1.47808 10.11770 8.65161 0.238649 0.064768 -0.088412
3.89439 11.51877 11.26620 0.007675 -0.035739 -0.028214
0.91072 12.45922 7.72464 0.127265 0.147876 0.126810
3.29955 13.87619 12.16985 0.093040 0.343925 0.184962
4.17669 13.58223 9.59863 -0.384541 -0.075241 0.270323
1.78597 12.82272 10.28427 -0.177144 0.038616 -0.152467
3.05847 11.25289 13.79779 0.017248 0.079335 -0.162492
0.66128 10.42041 13.16408 0.133567 0.110747 0.148338
6.13500 0.42529 1.41677 -0.030902 -0.030920 -0.115246
8.78573 2.08058 4.08208 0.017746 -0.146746 0.358436
5.66806 2.81923 0.54163 0.168230 -0.027758 0.068129
8.05960 4.47174 4.88646 -0.113567 0.034586 0.064661
8.99084 4.17960 2.39113 -0.297124 -0.120834 0.245264
6.63988 3.25235 3.02642 -0.259956 -0.022948 -0.157623
5.35754 0.74893 6.08125 0.164567 0.177435 0.069057
6.25966 0.48151 8.58506 0.132305 -0.057641 -0.047249
8.60899 1.95137 11.37400 -0.149809 0.334179 -0.061927
5.46499 2.83721 7.76909 -0.253294 0.213551 0.406655
8.11103 4.36657 12.21375 -0.034664 -0.061966 -0.050749
8.97205 4.04611 9.70208 -0.417191 0.047525 0.316000
6.56928 3.23432 10.28863 0.047771 0.102450 -0.047241
7.76179 1.49847 13.91852 0.034176 -0.053715 0.011332
5.37469 0.76609 13.21047 0.370903 0.156059 0.290026
6.28490 5.24899 1.32374 0.188614 0.058257 -0.068209
8.96749 6.80761 4.18882 -0.095290 0.013151 0.261687
5.65383 7.66279 0.43996 -0.055020 -0.111604 0.070905
8.18100 9.11603 4.99607 -0.100286 -0.042341 -0.080802
8.96035 8.81216 2.37496 -0.242250 -0.130709 0.139574
7.73323 6.42090 6.65386 -0.007186 -0.098747 -0.157393
5.33374 5.62599 6.03290 0.267664 0.196666 0.205415
6.24602 5.21713 8.56264 -0.023751 0.116399 -0.241460
8.59637 6.75238 11.27599 0.043235 -0.008541 0.025927
5.68044 7.63899 7.79633 0.052853 -0.230673 -0.132450
8.11945 9.13816 12.18373 0.038798 0.046432 -0.041358
8.96393 8.85804 9.61265 -0.366638 -0.175380 0.233554
6.58110 8.08573 10.28184 -0.238887 0.113673 -0.160584
7.77737 6.41557 13.85909 0.118345 -0.028087 -0.145945
5.39777 5.50382 13.21491 0.192935 0.113964 0.242967
6.23744 10.03580 1.33930 -0.200140 -0.301380 0.109555
8.60766 11.43673 4.05079 -0.090388 0.181802 -0.254414
5.68969 12.44159 0.41784 -0.101227 0.020176 0.088683
8.76978 13.41577 2.17459 -0.105422 -0.211010 0.322130
6.45166 12.60388 2.96016 -0.294595 -0.118840 -0.094809
7.84079 11.27180 6.67272 0.056348 -0.076419 -0.013358
6.32903 10.10130 8.58348 0.191532 0.021370 -0.209226
8.63143 11.53631 11.29520 -0.038246 -0.197244 0.127993
5.67066 12.45464 7.71607 0.165844 -0.215176 -0.142404
8.03716 13.89704 12.17896 -0.065397 0.101308 -0.103039
8.97262 13.62297 9.65841 -0.214109 -0.048093 0.177833
6.55917 12.80979 10.25649 0.132905 -0.041150 0.028212
7.82746 11.15983 13.89099 0.180110 -0.118280 -0.131573
5.44297 10.40701 13.14010 0.133629 0.016371 0.065596
10.90555 0.51988 1.34824 -0.309863 0.053555 -0.049522
13.46850 2.04073 4.03559 0.071360 0.173363 -0.046092
12.86415 4.45418 4.86762 0.023628 0.116066 0.014096
13.76640 4.07375 2.32926 -0.203153 0.012078 0.111782
11.37127 3.32357 2.98259 -0.128344 0.162632 -0.234258
10.22527 0.85423 6.05666 0.336069 0.308464 0.398386
11.04392 0.50558 8.62638 0.062341 -0.253160 -0.050598
13.43018 1.82095 11.33469 -0.101304 0.114133 -0.175298
10.37682 2.89422 7.85428 -0.024465 0.154553 0.191485
12.89836 4.18417 12.26635 0.174806 -0.034955 -0.207914
13.75870 3.81616 9.62418 0.070403 -0.068012 -0.063315
11.35539 3.23343 10.36473 -0.137360 0.083624 -0.211753
12.60460 1.46722 13.91122 0.192902 -0.210727 -0.307694
10.17938 0.72153 13.12306 -0.007492 0.031353 0.044200
11.08506 5.45666 1.37463 -0.148351 -0.005547 -0.213577
13.45837 6.88786 4.17677 -0.070764 -0.048736 0.210824
10.50687 7.76974 0.41348 -0.086631 0.232125 -0.060251
12.57934 9.23894 4.93932 -0.082442 0.116734 -0.154798
11.31667 7.99265 2.98542 -0.264708 0.061742 -0.330457
12.53789 6.39794 6.70900 0.101784 -0.062893 -0.130698
10.14709 5.57405 6.13893 0.121650 -0.112057 0.382540
11.07789 5.29465 8.66076 0.084643 0.040869 -0.133647
10.47153 7.68336 7.77942 0.094219 -0.366530 -0.239142
12.97224 9.06926 12.17501 0.135860 -0.020755 -0.115843
13.72478 8.89395 9.55840 -0.365075 -0.050020 0.242323
11.32635 8.09385 10.32437 -0.063184 0.147542 -0.206803
12.61537 6.36684 13.82575 -0.125571 0.003214 -0.167911
10.19500 5.75243 13.13072 0.182390 -0.018691 0.131091
10.99701 10.11238 1.27072 -0.149372 0.078724 0.066474
13.54611 11.63436 4.20945 0.015544 0.207510 0.061750
10.57046 12.54082 0.32450 -0.162041 -0.060176 0.228069
12.85515 14.06120 4.90502 0.010295 0.186592 0.018624
13.73442 13.58336 2.37160 -0.096484 -0.136431 -0.010313
12.52091 11.26522 6.68215 0.213760 -0.044389 -0.032546
10.16531 10.48027 6.02771 0.118722 0.053597 -0.146597
11.04915 10.10124 8.57179 -0.095797 -0.236767 0.026141
13.45681 11.46730 11.27118 0.049449 -0.214323 0.180526
10.43294 12.49155 7.77465 0.100381 -0.101093 -0.104301
12.93353 13.81960 12.20468 0.072265 0.083062 0.044102
13.76533 13.56709 9.63148 -0.044010 -0.140183 0.054361
11.37254 12.80274 10.30145 -0.042083 0.072891 -0.065182
12.63826 11.13599 13.84261 0.098140 -0.172456 -0.107551
10.23392 10.45053 13.07485 0.031053 0.070131 0.207283
3.98443 1.73857 3.84386 -0.012234 0.169726 -0.129633
4.05249 6.61306 11.06282 0.137952 -0.015750 -0.063895
0.60841 10.08495 6.00169 0.358109 -0.224695 0.217694
7.82577 2.06385 6.74917 0.195091 0.284852 0.135347
6.53093 7.67075 3.12572 -0.014889 0.171882 0.096707
7.89181 13.94862 4.96357 0.206230 -0.010486 -0.222741
5.50818 10.08874 5.90915 0.165870 -0.159119 -0.071088
10.36619 3.07451 0.19147 -0.048811 -0.036067 0.095139
12.68738 1.99983 6.74007 0.190492 0.027211 0.004217
13.69461 9.16281 2.31747 0.088286 -0.066570 -0.016520
13.58508 6.54116 11.03884 0.227136 0.049340 -0.204924
11.20904 12.56128 3.07730 -0.046762 0.178588 0.184029
3.58293 1.09319 3.04959 0.024979 0.211634 -0.012683
3.76336 5.95085 10.23772 -0.011436 0.156743 -0.053877
0.50425 9.10152 6.48309 -0.114811 -0.028971 -0.252247
7.73439 3.06852 6.31230 -0.273946 0.019296 0.322785
6.62112 6.68689 2.64891 0.257225 -0.170991 0.192029
7.68884 0.27922 4.11724 0.472176 0.056718 -0.362946
5.51793 9.07306 6.34729 -0.148923 0.127790 -0.289740
10.77391 3.71216 13.77854 0.057840 -0.177563 -0.075898
12.55264 2.99750 6.29852 -0.180612 0.079633 0.177841
13.77698 10.17326 2.74692 0.236510 0.064090 -0.176734
13.18887 5.88053 10.25426 0.026959 0.228665 -0.012616
11.26571 11.55065 2.66207 0.224572 -0.243397 0.189680
5.05207 1.87591 3.63429 0.117669 -0.204159 0.075785
5.13373 6.80450 10.95609 -0.106253 -0.202544 0.033611
1.29305 9.90592 5.16482 -0.330422 0.083334 -0.130098
8.51758 2.17707 7.59263 -0.365724 -0.003566 0.126955
5.83101 7.49335 3.95232 0.266142 0.133341 0.100872
8.95758 13.61161 5.03420 0.532635 0.379388 -0.562282
6.16612 10.02374 5.03239 -0.284957 0.144250 -0.017124
9.29655 2.95089 14.35752 -0.078603 0.192661 0.084011
13.39698 2.15682 7.55928 -0.231546 -0.131495 0.055541
13.01537 9.28193 1.46680 0.196794 -0.077383 -0.114397
0.27976 6.69123 10.82912 -0.132832 -0.225780 0.076823
10.51345 12.45320 3.91466 0.258092 0.125410 0.174584
-----------------------------------------------------------------------------------
total drift: -0.049466 -0.029083 -0.109424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1788.6903555774 eV
energy without entropy= -1788.7019513881 energy(sigma->0) = -1788.69422085
d Force = 0.4025863E+00[ 0.203E-01, 0.785E+00] d Energy = 0.4040846E+00-0.150E-02
d Force =-0.3628683E+02[-0.371E+02,-0.355E+02] d Ewald =-0.3628575E+02-0.108E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.404085 1 .order -0.402586 -0.784887 -0.020285
(g-gl).g = 0.117E+01 g.g = 0.117E+01 gl.gl = 0.212E+01
g(Force) = 0.117E+01 g(Stress)= 0.000E+00 ortho =-0.876E-03
gamma = 0.55083
trial = 0.66933
opt step = 0.68687 (harmonic = 0.68708) maximal distance =0.04198476
next E = -1788.690621 (d E = -0.40435)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1014273E-03 (-0.1034414E-01)
number of electron 1151.9999895 magnetization
augmentation part 77.1460245 magnetization
free energy = -0.178869045879E+04 energy without entropy= -0.178870205460E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1913631E-03 (-0.2341245E-03)
number of electron 1151.9999895 magnetization
augmentation part 77.1453025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
0.8982
free energy = -0.178869065015E+04 energy without entropy= -0.178870224596E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2636941E-04 (-0.4803664E-05)
number of electron 1151.9999895 magnetization
augmentation part 77.1453980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
1.0240 1.9592
free energy = -0.178869062378E+04 energy without entropy= -0.178870221959E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1300775E-04 (-0.4670609E-05)
number of electron 1151.9999895 magnetization
augmentation part 77.1457092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
1.9897 1.0469 0.8686
free energy = -0.178869061077E+04 energy without entropy= -0.178870220658E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1004533E-05 (-0.1981404E-05)
number of electron 1151.9999895 magnetization
augmentation part 77.1457092 magnetization
free energy = -0.178869061178E+04 energy without entropy= -0.178870220759E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0839 2 -86.3864 3 -86.9412 4 -86.5516 5 -86.9938
6 -87.0543 7 -87.3183 8 -87.0617 9 -86.7807 10 -87.2499
11 -86.4487 12 -86.9964 13 -87.3616 14 -86.5093 15 -86.9726
16 -86.5272 17 -86.9382 18 -86.5275 19 -87.0048 20 -86.9378
21 -86.4047 22 -86.8669 23 -86.9981 24 -86.9124 25 -87.2486
26 -86.5183 27 -87.1900 28 -87.1112 29 -86.2958 30 -87.0631
31 -87.0947 32 -87.2277 33 -87.0414 34 -87.1522 35 -86.6502
36 -86.6253 37 -87.3651 38 -87.1736 39 -87.0394 40 -87.0974
41 -87.0079 42 -87.0092 43 -87.0723 44 -86.9557 45 -86.5101
46 -87.0471 47 -86.7931 48 -86.9329 49 -86.4647 50 -86.4727
51 -86.5339 52 -87.0023 53 -86.5826 54 -86.9980 55 -87.1473
56 -87.2101 57 -87.0558 58 -87.2304 59 -87.1091 60 -86.4512
61 -87.2454 62 -86.5746 63 -87.0267 64 -86.5561 65 -87.0629
66 -86.2517 67 -86.4949 68 -86.4148 69 -86.8901 70 -87.0314
71 -86.9692 72 -86.9790 73 -72.9675 74 -72.9686 75 -72.9356
76 -72.8293 77 -72.8471 78 -72.7384 79 -72.7804 80 -72.9696
81 -73.0221 82 -73.1505 83 -72.8256 84 -73.1170 85 -73.1644
86 -73.0210 87 -73.0291 88 -72.8605 89 -73.1491 90 -72.7171
91 -72.8588 92 -72.8667 93 -72.8208 94 -73.2512 95 -73.1786
96 -73.2162 97 -73.2373 98 -72.7723 99 -72.7934 100 -72.9615
101 -72.7774 102 -72.8086 103 -72.6392 104 -72.8010 105 -72.9597
106 -72.7034 107 -73.0899 108 -72.9023 109 -72.6899 110 -72.6942
111 -72.8064 112 -72.7995 113 -72.8836 114 -72.8148 115 -72.9529
116 -72.8773 117 -72.9921 118 -73.1007 119 -72.8298 120 -73.1009
121 -73.2004 122 -72.9471 123 -73.2332 124 -72.5004 125 -72.6223
126 -73.0377 127 -72.6593 128 -73.1339 129 -73.1632 130 -73.1392
131 -73.2004 132 -73.0733 133 -73.1587 134 -72.8015 135 -72.8373
136 -72.9460 137 -72.9920 138 -73.2197 139 -73.2315 140 -73.1677
141 -73.0635 142 -73.2282 143 -72.9897 144 -73.0506 145 -73.1093
146 -73.0658 147 -72.8585 148 -72.9102 149 -73.0854 150 -72.9401
151 -72.7338 152 -72.9864 153 -72.8239 154 -72.7375 155 -72.9380
156 -72.7203 157 -72.8752 158 -72.9589 159 -72.8554 160 -73.0192
161 -72.8795 162 -72.6998 163 -72.7387 164 -73.1410 165 -72.9328
166 -72.8027 167 -72.7949 168 -72.8365 169 -73.0564 170 -72.9220
171 -72.9072 172 -73.2930 173 -73.1547 174 -72.8703 175 -72.7553
176 -72.7633 177 -72.9582 178 -73.0666 179 -72.4820 180 -72.7859
181 -73.1927 182 -73.1087 183 -73.1804 184 -73.1228 185 -72.8668
186 -72.8184 187 -72.9499 188 -72.9067 189 -73.2018 190 -73.2137
191 -72.5435 192 -72.7720 193 -72.6485 194 -72.8044 195 -72.7012
196 -72.9429 197 -72.9212 198 -72.9100 199 -72.8719 200 -72.9134
201 -72.9369 202 -72.9570 203 -73.0048 204 -72.9993 205 -50.0220
206 -50.0344 207 -49.8539 208 -49.8527 209 -50.1607 210 -50.3484
211 -50.1167 212 -50.0737 213 -50.0688 214 -50.0259 215 -50.1126
216 -50.0076 217 -34.3143 218 -34.4002 219 -34.3119 220 -34.2898
221 -34.5365 222 -35.8994 223 -34.4564 224 -34.3846 225 -34.4659
226 -34.3193 227 -34.4358 228 -34.4544 229 -34.4037 230 -34.3775
231 -34.3092 232 -34.3278 233 -34.5262 234 -35.7432 235 -34.5278
236 -34.4304 237 -34.5060 238 -34.4350 239 -34.3958 240 -34.4938
E-fermi : 2.2643 XC(G=0): -8.8744 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7703 2.00000
2 -18.6121 2.00000
3 -18.5894 2.00000
4 -18.5430 2.00000
5 -18.5236 2.00000
6 -18.4804 2.00000
7 -18.4634 2.00000
8 -18.4082 2.00000
9 -18.3758 2.00000
10 -18.3686 2.00000
11 -18.3493 2.00000
12 -18.3341 2.00000
13 -18.3082 2.00000
14 -18.2788 2.00000
15 -18.2462 2.00000
16 -18.2346 2.00000
17 -18.2025 2.00000
18 -18.1752 2.00000
19 -18.1372 2.00000
20 -18.1207 2.00000
21 -18.0921 2.00000
22 -18.0641 2.00000
23 -18.0557 2.00000
24 -18.0410 2.00000
25 -18.0066 2.00000
26 -17.9734 2.00000
27 -17.9629 2.00000
28 -17.8716 2.00000
29 -17.8399 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14164.05919-13924.09265-12939.77258 132.00487 105.44559 -164.06630
Hartree 8708.17815 8955.43830 8785.58244 49.54023 37.94092 -77.55075
E(xc) -5285.12577 -5283.70227 -5283.19035 0.72807 0.16753 -0.25145
Local -11340.00905-11827.53183-12499.95910 -163.66960 -134.70125 234.79369
n-local -1038.45009 -1058.56613 -991.99287 -3.80912 2.02283 -1.35106
augment 554.98990 556.25369 541.81364 -0.34312 -0.30597 0.86414
Kinetic 21072.94342 21061.88106 20800.59302 -16.48924 -10.37523 13.53928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 45.6669253 16.8797349 -49.7262277 -2.0379066 0.1944255 5.9775489
in kB 24.6056984 9.0949339 -26.7928824 -1.0980401 0.1047580 3.2207503
external PRESSURE = 2.3025833 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.159E+02 0.602E+01 -.346E+02 -.191E+02 -.689E+01 0.388E+02 0.347E+01 0.101E+01 -.404E+01 0.110E-04 -.247E-03 0.202E-03
-.396E+02 0.110E+02 -.125E+02 0.446E+02 -.124E+02 0.128E+02 -.451E+01 0.182E+01 -.897E+00 -.110E-03 -.230E-04 -.390E-03
-.140E+02 0.544E+00 0.384E+02 0.169E+02 -.831E+00 -.427E+02 -.323E+01 0.431E+00 0.430E+01 -.391E-04 -.380E-03 -.406E-03
0.379E+02 -.301E+01 0.851E+00 -.433E+02 0.261E+01 -.183E+01 0.532E+01 0.585E+00 0.106E+01 -.220E-03 0.409E-04 0.935E-05
-.133E+02 -.260E+01 -.297E+02 0.166E+02 0.338E+01 0.338E+02 -.354E+01 -.910E+00 -.406E+01 0.431E-04 0.538E-03 0.174E-03
0.126E+02 -.243E+01 0.333E+02 -.158E+02 0.306E+01 -.376E+02 0.337E+01 -.707E+00 0.422E+01 -.149E-03 -.217E-04 -.350E-04
-.394E+02 0.402E+01 0.297E+01 0.445E+02 -.354E+01 -.390E+01 -.522E+01 -.710E+00 0.100E+01 -.630E-04 -.277E-03 -.334E-03
0.150E+02 -.393E+01 -.382E+02 -.182E+02 0.336E+01 0.425E+02 0.345E+01 0.691E+00 -.413E+01 0.855E-04 -.126E-03 -.441E-03
-----------------------------------------------------------------------------------------------
-.206E+02 0.121E+02 0.534E+02 0.146E-11 0.636E-12 0.846E-12 0.205E+02 -.121E+02 -.535E+02 -.679E-05 -.264E-02 -.211E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48512 1.41443 0.05640 -0.117203 0.006339 0.086732
3.86308 0.84887 5.42637 0.276344 -0.141196 0.225390
0.90096 3.85966 1.80915 0.284346 -0.093486 0.146158
3.28973 3.39078 3.59314 0.145183 0.163060 -0.067507
1.49562 1.38654 7.21799 0.130883 -0.075545 -0.321253
3.87194 0.94066 12.64910 -0.373513 -0.254128 -0.138982
0.91446 3.75012 9.07483 0.121748 0.014236 0.098319
3.28491 3.31114 10.88999 0.172474 0.026213 0.316174
1.51244 6.20370 0.03841 -0.070273 0.430215 -0.212896
3.81571 5.73045 5.47423 -0.229743 -0.223747 -0.310509
0.96536 8.66994 1.74804 0.104509 0.003412 -0.127695
3.23806 8.11268 3.61523 -0.070059 0.278723 -0.288717
1.43271 6.19551 7.30858 -0.251853 -0.115843 0.140071
3.88908 5.69113 12.61741 -0.196224 -0.145601 0.260737
0.87323 8.68753 9.07850 0.399773 0.216349 0.369809
3.32558 8.23664 10.78909 -0.041065 0.441010 0.021598
1.56294 11.03843 -0.00227 0.059030 -0.091824 0.207128
3.82087 10.46113 5.42737 -0.351139 0.308280 0.038136
0.87293 13.40004 1.82715 0.020327 0.040524 0.093766
3.21569 12.86041 3.64657 0.201370 0.025190 0.482899
1.51038 11.01347 7.27603 0.084787 -0.100991 0.148946
3.92443 10.58745 12.59865 0.075850 -0.009071 -0.244619
0.89469 13.40392 9.05573 -0.021754 -0.068135 -0.332159
3.30324 12.96115 10.83011 0.270153 0.009882 -0.194611
6.23224 1.36423 0.08069 -0.158543 -0.066019 0.104342
8.71557 1.14811 5.48687 -0.136410 0.082374 -0.206250
5.69582 3.82874 1.82009 -0.378950 -0.019549 -0.009331
8.14413 3.49070 3.59165 0.357635 -0.068796 -0.041307
6.21057 1.47010 7.27936 -0.468112 -0.465098 -0.008786
8.64188 0.94386 12.65035 0.017740 -0.341683 -0.153588
5.64335 3.78879 9.06555 -0.009414 -0.070706 -0.246595
8.06759 3.41220 10.89623 -0.020545 -0.310365 0.079060
6.25682 6.21406 0.01484 -0.210763 0.102069 -0.234057
8.69959 5.84106 5.46653 0.162572 0.228595 -0.123572
5.64461 8.57945 1.81180 0.059377 0.175931 -0.322403
8.19061 8.15015 3.66929 0.155397 0.010479 0.066779
6.23936 6.20315 7.26075 -0.040539 0.039955 0.225232
8.66397 5.83981 12.61967 -0.364222 0.130676 -0.096907
5.69795 8.68826 9.04569 0.187350 0.310407 0.154301
8.09354 8.23292 10.83818 0.089578 -0.020208 0.042861
6.29301 10.98525 0.02042 -0.153563 0.025261 -0.066763
8.66726 10.59683 5.44121 0.055776 -0.174067 0.259858
5.59126 13.31088 1.78392 0.125429 -0.017325 -0.223174
7.94843 12.83389 3.50549 0.168436 -0.090986 0.193088
6.31898 11.04148 7.22807 0.024746 0.120512 0.444893
8.68306 10.59711 12.62119 -0.077576 -0.027635 -0.165869
5.68114 13.41052 9.02932 0.122722 0.236104 -0.265701
8.06074 12.97632 10.83904 -0.137093 0.142825 0.048531
11.03878 1.40803 -0.02668 -0.107779 -0.329054 0.196115
13.49882 1.10251 5.38545 -0.001238 -0.338905 -0.362339
10.48064 3.98801 1.76542 0.523283 0.000253 0.206111
12.87910 3.48007 3.55653 0.063936 -0.295245 -0.139174
11.07396 1.50650 7.33358 -0.525702 -0.509776 -0.182473
13.48528 0.89188 12.66347 -0.350948 -0.103942 0.267619
10.47106 3.86698 9.14932 0.356254 -0.184032 -0.209642
12.88545 3.27895 10.89777 -0.002989 -0.001675 0.459993
11.08689 6.32759 -0.00832 0.362397 -0.298128 0.244107
13.42287 5.86640 5.44360 -0.095352 0.147846 -0.264948
10.45457 8.65980 1.77072 0.044704 -0.227806 0.214914
12.78780 8.27400 3.62850 -0.078567 0.128249 0.291537
11.04843 6.23609 7.32086 -0.239573 -0.064858 0.147374
13.49961 5.67323 12.63112 -0.173041 -0.156973 0.178872
10.46989 8.66853 9.06396 0.317856 0.345551 0.161508
12.88264 8.18901 10.79458 0.099610 0.310642 0.023050
11.09116 11.05690 14.31845 -0.153260 0.145661 -0.172963
13.36995 10.58703 5.45299 -0.532188 0.171111 -0.156629
10.35815 13.40395 1.71811 -0.187795 0.154705 -0.246389
12.85955 13.02174 3.64680 0.409149 -0.178368 0.283624
11.02590 11.06670 7.26890 0.182753 0.246953 0.080509
13.52502 10.53498 12.60921 -0.227799 0.043007 -0.175557
10.47490 13.42856 9.09766 0.294700 0.387277 -0.282638
12.89522 12.92548 10.85103 -0.021750 0.024537 -0.124753
1.48767 0.45997 1.37754 -0.115237 -0.032044 -0.053938
0.92026 2.86440 0.52136 0.048333 -0.122865 -0.016515
3.31314 4.26468 4.98385 0.116033 0.148852 -0.042369
4.19348 4.09537 2.39303 0.088518 -0.069519 0.135218
1.75051 3.28755 3.07861 -0.100812 0.148069 -0.257504
2.99402 1.51189 6.64024 -0.005167 -0.066861 0.029316
0.62688 0.81733 5.95448 0.189378 0.106180 0.073785
1.41006 0.48625 8.56623 0.013499 -0.143188 0.001289
3.88336 1.87061 11.31553 -0.049943 0.021742 -0.008864
1.01621 2.86494 7.71782 -0.004296 0.042963 0.065797
3.27611 4.21894 12.24066 0.042079 0.031203 -0.074992
4.14555 3.94987 9.66349 -0.188603 0.116937 0.308849
1.77059 3.17946 10.33846 -0.311184 0.055985 -0.342139
2.99940 1.56638 13.87823 0.164477 -0.140642 -0.187812
0.62735 0.78569 13.19745 0.194838 0.147698 0.253566
1.51477 5.28663 1.36094 0.025063 -0.251059 0.319736
3.78818 6.68023 4.14348 0.008934 -0.211848 0.180618
0.95392 7.67311 0.44832 -0.076210 -0.045648 0.098961
3.15900 9.03173 4.94952 -0.030105 0.211023 0.126515
4.13455 8.76267 2.40702 -0.159471 -0.156624 0.206015
1.75630 7.95783 2.99806 -0.289955 0.059772 -0.198433
2.93941 6.30238 6.72380 0.096748 -0.004311 -0.073600
0.52522 5.64647 6.06590 0.253296 0.113661 0.225388
1.40936 5.23718 8.63600 -0.093617 0.085908 -0.147623
0.90887 7.64543 7.82719 0.141084 -0.263540 -0.196033
3.37390 9.12781 12.16204 -0.013369 -0.123526 -0.149074
4.18496 8.94128 9.56042 -0.353103 -0.104008 0.226486
1.76393 8.11518 10.32628 -0.140449 0.077586 -0.217341
3.01313 6.34651 13.83513 0.283275 -0.033788 -0.289480
0.61792 5.52805 13.24634 -0.065619 -0.004077 -0.021922
1.72321 10.04745 1.27468 -0.088484 -0.168372 -0.083898
3.72493 11.39705 4.08909 0.075447 -0.146041 0.074412
0.92920 12.44519 0.50984 -0.032912 -0.095146 0.038696
3.25458 13.76600 5.01105 0.168163 -0.147891 -0.192307
4.09272 13.42169 2.38512 -0.122629 -0.037424 -0.040699
1.70970 12.78509 3.08241 -0.352648 0.096020 -0.222343
3.04300 11.14999 6.71289 0.249352 -0.276103 -0.279158
1.47851 10.11769 8.65181 0.234243 0.061518 -0.090581
3.89431 11.51890 11.26601 0.009355 -0.041841 -0.024479
0.91108 12.45916 7.72441 0.125294 0.153054 0.134657
3.29946 13.87600 12.16974 0.096736 0.357811 0.195712
4.17693 13.58204 9.59839 -0.397809 -0.075589 0.280044
1.78619 12.82298 10.28429 -0.179001 0.036012 -0.150816
3.05828 11.25273 13.79764 0.017833 0.084876 -0.159720
0.66099 10.42070 13.16414 0.140535 0.110875 0.150510
6.13492 0.42506 1.41681 -0.030891 -0.026179 -0.119998
8.78571 2.08069 4.08212 0.014934 -0.145336 0.361977
5.66818 2.81932 0.54169 0.169385 -0.030203 0.067238
8.05965 4.47175 4.88653 -0.116692 0.031596 0.062613
8.99132 4.17926 2.39109 -0.318584 -0.118815 0.255028
6.64027 3.25251 3.02661 -0.275123 -0.024911 -0.164156
5.35758 0.74901 6.08101 0.165481 0.181247 0.072890
6.25996 0.48146 8.58515 0.129073 -0.059249 -0.049529
8.60888 1.95137 11.37405 -0.152289 0.340667 -0.063335
5.46464 2.83690 7.76923 -0.255620 0.229684 0.418792
8.11106 4.36668 12.21382 -0.035157 -0.064603 -0.052959
8.97238 4.04604 9.70200 -0.430258 0.049817 0.322013
6.56934 3.23454 10.28868 0.052599 0.102234 -0.044627
7.76173 1.49816 13.91873 0.032032 -0.050846 0.013515
5.37445 0.76628 13.21016 0.387108 0.158114 0.303505
6.28492 5.24901 1.32374 0.191044 0.056031 -0.064801
8.96768 6.80777 4.18903 -0.096781 0.005780 0.268116
5.65361 7.66270 0.43976 -0.052131 -0.112324 0.076245
8.18074 9.11613 4.99616 -0.097399 -0.042152 -0.082097
8.96028 8.81182 2.37482 -0.239882 -0.130224 0.138906
7.73296 6.42063 6.65384 -0.004229 -0.097102 -0.157749
5.33320 5.62633 6.03275 0.283282 0.196616 0.211948
6.24593 5.21704 8.56260 -0.022979 0.122149 -0.247554
8.59633 6.75236 11.27595 0.043799 -0.009617 0.026281
5.68061 7.63911 7.79645 0.053742 -0.241722 -0.140659
8.11939 9.13821 12.18378 0.040880 0.044156 -0.044913
8.96414 8.85775 9.61241 -0.376491 -0.175992 0.240662
6.58116 8.08604 10.28215 -0.245376 0.111390 -0.165227
7.77725 6.41546 13.85912 0.121148 -0.027708 -0.147435
5.39752 5.50374 13.21464 0.204566 0.117893 0.252967
6.23726 10.03595 1.33914 -0.203011 -0.312957 0.117609
8.60761 11.43667 4.05104 -0.091025 0.187108 -0.264549
5.68964 12.44143 0.41771 -0.102995 0.026841 0.093132
8.76992 13.41549 2.17478 -0.111360 -0.213931 0.326368
6.45164 12.60388 2.96017 -0.299932 -0.123334 -0.094387
7.84072 11.27159 6.67297 0.065801 -0.078606 -0.021877
6.32944 10.10115 8.58368 0.188384 0.022485 -0.215631
8.63119 11.53629 11.29510 -0.036522 -0.199262 0.131898
5.67082 12.45476 7.71598 0.167515 -0.222233 -0.143344
8.03693 13.89698 12.17884 -0.062882 0.108423 -0.097407
8.97287 13.62285 9.65822 -0.221490 -0.048730 0.184010
6.55927 12.80999 10.25651 0.136463 -0.042934 0.030619
7.82727 11.15937 13.89114 0.184261 -0.115206 -0.132980
5.44282 10.40702 13.13983 0.137477 0.018741 0.070200
10.90487 0.51984 1.34836 -0.308460 0.054011 -0.054092
13.46876 2.04074 4.03555 0.067743 0.181287 -0.050145
12.86429 4.45418 4.86746 0.024809 0.121357 0.017782
13.76667 4.07347 2.32905 -0.208604 0.015724 0.112503
11.37140 3.32380 2.98266 -0.126533 0.160950 -0.233311
10.22506 0.85454 6.05634 0.343290 0.310527 0.406257
11.04411 0.50560 8.62624 0.058814 -0.262126 -0.048560
13.43003 1.82080 11.33470 -0.103161 0.122852 -0.182168
10.37663 2.89395 7.85424 -0.022488 0.165534 0.201840
12.89862 4.18420 12.26650 0.174850 -0.038883 -0.217064
13.75900 3.81596 9.62415 0.066190 -0.066669 -0.064019
11.35568 3.23372 10.36475 -0.142799 0.081548 -0.212453
12.60419 1.46696 13.91140 0.201982 -0.212863 -0.316108
10.17923 0.72151 13.12281 -0.010361 0.031414 0.044103
11.08500 5.45659 1.37472 -0.150582 -0.003154 -0.220406
13.45827 6.88804 4.17680 -0.069964 -0.054959 0.216709
10.50700 7.76973 0.41338 -0.090754 0.239706 -0.060948
12.57878 9.23927 4.93937 -0.077196 0.110973 -0.161207
11.31665 7.99269 2.98550 -0.271166 0.062208 -0.337516
12.53749 6.39767 6.70918 0.115616 -0.062229 -0.138514
10.14685 5.57391 6.13907 0.125695 -0.113397 0.384596
11.07800 5.29446 8.66079 0.085135 0.045450 -0.135689
10.47170 7.68345 7.77963 0.095546 -0.382310 -0.253125
12.97253 9.06926 12.17508 0.136966 -0.017942 -0.118726
13.72506 8.89403 9.55813 -0.371613 -0.051728 0.246409
11.32664 8.09415 10.32442 -0.068937 0.148210 -0.212305
12.61519 6.36668 13.82561 -0.135103 0.005869 -0.163172
10.19454 5.75247 13.13069 0.198570 -0.018482 0.137633
10.99660 10.11239 1.27081 -0.147480 0.079587 0.067481
13.54655 11.63433 4.20953 0.008046 0.212114 0.063679
10.57021 12.54073 0.32452 -0.160219 -0.061596 0.230443
12.85516 14.06117 4.90495 0.010927 0.191193 0.019371
13.73443 13.58286 2.37148 -0.093333 -0.133520 -0.012950
12.52091 11.26503 6.68243 0.214778 -0.043214 -0.032111
10.16554 10.48072 6.02745 0.109507 0.047633 -0.154786
11.04924 10.10124 8.57167 -0.099327 -0.240850 0.027547
13.45667 11.46748 11.27103 0.052735 -0.226007 0.190499
10.43320 12.49166 7.77458 0.100774 -0.109005 -0.107450
12.93357 13.81944 12.20456 0.075113 0.092435 0.052076
13.76552 13.56679 9.63121 -0.047998 -0.139787 0.059141
11.37290 12.80310 10.30147 -0.048130 0.069554 -0.064965
12.63782 11.13560 13.84269 0.102088 -0.169880 -0.106750
10.23360 10.45083 13.07481 0.040330 0.067627 0.210103
3.98442 1.73876 3.84403 -0.006710 0.168747 -0.140907
4.05217 6.61319 11.06292 0.154736 -0.018453 -0.072497
0.60808 10.08512 6.00150 0.373269 -0.241323 0.229395
7.82518 2.06373 6.74955 0.214034 0.299398 0.130316
6.53121 7.67099 3.12584 -0.021102 0.162823 0.094017
7.89220 13.94869 4.96348 0.204710 -0.013153 -0.225650
5.50794 10.08915 5.90903 0.174850 -0.176548 -0.068888
10.36635 3.07431 0.19164 -0.056510 -0.030767 0.090416
12.68716 1.99950 6.74011 0.202064 0.039393 0.000090
13.69481 9.16257 2.31743 0.084141 -0.058133 -0.014455
13.58484 6.54139 11.03899 0.243054 0.043759 -0.217652
11.20944 12.56157 3.07755 -0.058432 0.169641 0.178379
3.58276 1.09346 3.04948 0.027603 0.215029 -0.007744
3.76323 5.95106 10.23754 -0.011325 0.158393 -0.050134
0.50383 9.10127 6.48288 -0.112244 -0.018566 -0.257114
7.73375 3.06875 6.31268 -0.271932 0.009871 0.326204
6.62177 6.68683 2.64926 0.254525 -0.165648 0.193842
7.68991 0.27899 4.11692 0.468387 0.061253 -0.366631
5.51749 9.07296 6.34700 -0.147726 0.138944 -0.293491
10.77407 3.71180 13.77850 0.057478 -0.177489 -0.073943
12.55212 2.99748 6.29893 -0.178304 0.074679 0.178349
13.77761 10.17333 2.74664 0.233750 0.057841 -0.177770
13.18871 5.88078 10.25408 0.028491 0.231367 -0.007799
11.26622 11.55079 2.66251 0.223824 -0.241566 0.190396
5.05237 1.87569 3.63453 0.110050 -0.204753 0.077029
5.13391 6.80427 10.95622 -0.118507 -0.203421 0.034800
1.29250 9.90620 5.16434 -0.330688 0.083414 -0.127095
8.51714 2.17699 7.59320 -0.369578 -0.004361 0.120336
5.83149 7.49374 3.95271 0.265864 0.132660 0.098793
8.95816 13.61258 5.03317 0.536811 0.374838 -0.560720
6.16568 10.02409 5.03201 -0.284732 0.144195 -0.013695
9.29647 2.95115 14.35783 -0.074285 0.192257 0.084002
13.39656 2.15653 7.55954 -0.231238 -0.131955 0.053870
13.01580 9.28162 1.46651 0.196849 -0.076797 -0.112742
0.28007 6.69097 10.82929 -0.146359 -0.225975 0.079159
10.51401 12.45357 3.91499 0.256479 0.125012 0.175267
-----------------------------------------------------------------------------------
total drift: -0.051025 -0.030120 -0.124882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1788.6906117774 eV
energy without entropy= -1788.7022075881 energy(sigma->0) = -1788.69447705
d Force = 0.2601847E-03[-0.114E-04, 0.532E-03] d Energy = 0.2562000E-03 0.398E-05
d Force =-0.9719535E+00[-0.972E+00,-0.971E+00] d Ewald =-0.9719538E+00 0.296E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2356506E+00 (-0.8714100E+01)
number of electron 1151.9999937 magnetization
augmentation part 77.1942188 magnetization
free energy = -0.178892626134E+04 energy without entropy= -0.178893785715E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1616720E+00 (-0.1916532E+00)
number of electron 1151.9999938 magnetization
augmentation part 77.1989504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
0.9024
free energy = -0.178908793336E+04 energy without entropy= -0.178909952917E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1574285E-01 (-0.4225037E-02)
number of electron 1151.9999938 magnetization
augmentation part 77.1908249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
1.0072 1.8842
free energy = -0.178907219051E+04 energy without entropy= -0.178908378632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7063044E-02 (-0.3078445E-02)
number of electron 1151.9999938 magnetization
augmentation part 77.1943850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
2.0958 0.8972 0.8972
free energy = -0.178906512747E+04 energy without entropy= -0.178907672328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3916548E-03 (-0.8829070E-03)
number of electron 1151.9999938 magnetization
augmentation part 77.1924864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
2.2207 0.8986 0.8986 0.6933
free energy = -0.178906551912E+04 energy without entropy= -0.178907711493E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1049747E-03 (-0.1692256E-03)
number of electron 1151.9999938 magnetization
augmentation part 77.1916350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.2642 1.1293 1.1293 0.8457 0.8457
free energy = -0.178906541415E+04 energy without entropy= -0.178907700996E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1022260E-03 (-0.1298856E-04)
number of electron 1151.9999938 magnetization
augmentation part 77.1917096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
2.6873 1.6535 1.2230 0.8298 0.8640 0.8640
free energy = -0.178906531192E+04 energy without entropy= -0.178907690773E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.5163183E-04 (-0.9505769E-05)
number of electron 1151.9999938 magnetization
augmentation part 77.1917377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
2.7215 1.7811 1.7811 1.0239 0.8892 0.8632 0.8632
free energy = -0.178906526029E+04 energy without entropy= -0.178907685610E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.5748123E-05 (-0.8664730E-05)
number of electron 1151.9999938 magnetization
augmentation part 77.1917377 magnetization
free energy = -0.178906525454E+04 energy without entropy= -0.178907685035E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 2.1378 XC(G=0): -8.8716 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
18.829 26.273 0.001 0.000 0.000 0.001 0.001 0.000
26.273 36.664 0.001 0.001 0.000 0.002 0.001 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14154.63072-13958.32614-12864.10027 127.96277 101.05424 -156.54568
Hartree 8740.42123 8940.92629 8811.43462 49.01348 38.60738 -75.45250
E(xc) -5286.31827 -5285.18321 -5284.67932 0.70520 0.19969 -0.27528
Local -11386.13242-11781.05322-12595.74707 -159.69636 -131.95349 225.45919
n-local -1040.80546 -1056.79599 -986.21511 -3.78209 1.58888 -0.71614
augment 555.42349 556.51871 541.51210 -0.28986 -0.25831 0.81996
Kinetic 21082.28073 21070.81508 20799.85330 -15.39508 -10.28098 13.28108
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 47.4381184 24.1010817 -40.7421836 -1.4819417 -1.0425915 6.5706297
in kB 25.5600312 12.9858523 -21.9522088 -0.7984819 -0.5617565 3.5403069
external PRESSURE = 5.5312249 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.156E+02 0.121E+02 0.539E+02 -.437E-12 0.324E-13 -.341E-12 0.155E+02 -.121E+02 -.539E+02 0.235E-02 0.119E-01 0.351E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47978 1.41269 0.06052 0.042722 -0.080096 0.011959
3.86449 0.85112 5.42889 0.300166 -0.148498 0.022603
0.90905 3.85632 1.81081 0.052951 -0.079013 0.008244
3.29855 3.39949 3.59129 0.037224 0.111841 -0.071538
1.49577 1.38237 7.21147 0.047109 -0.022817 -0.156546
3.86418 0.93683 12.64919 -0.020182 -0.006549 -0.100952
0.91882 3.74764 9.07733 0.098664 0.055931 -0.236449
3.28652 3.31123 10.89547 0.095627 0.119193 0.264449
1.50640 6.20359 0.03605 0.123240 0.267934 -0.074727
3.80710 5.73630 5.46950 -0.049114 -0.223186 -0.027851
0.96901 8.66576 1.74794 -0.013910 0.135805 -0.352598
3.23646 8.11938 3.61046 -0.221186 0.168330 0.054301
1.42510 6.19418 7.30952 -0.026181 -0.185212 0.125395
3.88260 5.69515 12.62131 0.097222 -0.265014 -0.091211
0.88435 8.68865 9.08161 0.023857 0.194007 0.165729
3.32894 8.24597 10.78932 -0.081522 0.181668 0.002964
1.56314 11.03830 -0.00013 0.018432 -0.089593 0.109343
3.81799 10.46891 5.42307 -0.228866 -0.018619 0.290498
0.87576 13.39364 1.83073 -0.142088 0.146293 -0.013035
3.22053 12.86281 3.65034 0.167193 -0.161588 0.275581
1.51224 11.00671 7.28036 0.198481 0.005927 -0.045497
3.92246 10.59339 12.59246 0.122244 -0.183183 -0.172486
0.89924 13.39864 9.05230 -0.057266 0.079514 -0.333494
3.31130 12.96303 10.82824 -0.163169 0.058539 -0.089177
6.22658 1.36428 0.08488 0.017618 -0.119349 0.001948
8.70608 1.15316 5.48943 -0.035274 0.117884 0.102780
5.70003 3.82613 1.82234 -0.257693 0.236710 -0.092951
8.14840 3.49248 3.59086 0.258822 -0.164764 0.253242
6.19856 1.46541 7.28217 -0.271481 -0.093743 0.128709
8.63366 0.93825 12.64950 0.100502 0.019944 -0.195395
5.64147 3.79101 9.06759 0.065741 0.002509 -0.130704
8.07097 3.41325 10.89654 -0.200279 -0.112067 0.109129
6.25285 6.21087 0.01088 -0.075069 0.152711 -0.155918
8.70048 5.83931 5.46941 0.111353 0.194299 -0.020527
5.64409 8.57978 1.80672 0.136875 -0.111281 -0.200282
8.19523 8.14865 3.67239 0.063452 0.103217 0.126632
6.23420 6.20218 7.25978 0.004894 0.072224 0.144297
8.65779 5.84435 12.61813 -0.215869 -0.091703 -0.084126
5.70179 8.69070 9.04864 -0.007476 0.200156 -0.011197
8.09645 8.23161 10.83838 -0.084535 0.013879 0.124423
6.28559 10.98362 0.01724 0.058956 -0.069871 -0.066503
8.67140 10.59645 5.44400 -0.208918 -0.196098 0.149839
5.59381 13.30460 1.78044 -0.036831 0.090018 -0.163089
7.94371 12.82551 3.51111 0.018540 0.024995 0.096276
6.32085 11.04062 7.23623 0.021798 -0.132090 0.092771
8.68096 10.59816 12.61980 -0.182232 -0.115190 -0.168453
5.68401 13.41170 9.02608 0.114102 0.100108 -0.138481
8.06291 12.98270 10.83948 -0.068156 -0.240566 -0.046585
11.02741 1.39894 -0.02622 0.028036 -0.209351 0.165437
13.49805 1.09895 5.37499 0.101055 -0.022047 -0.010181
10.48870 3.98282 1.77225 0.268843 0.126720 -0.160382
12.88569 3.47896 3.54830 -0.092622 -0.181384 0.212181
11.07022 1.49700 7.32692 -0.399477 -0.078643 0.115366
13.47645 0.89149 12.66596 -0.070963 -0.069308 0.055876
10.47923 3.86422 9.15049 -0.117780 -0.088405 -0.329459
12.88884 3.28104 10.90125 0.052819 0.022559 0.192298
11.08446 6.32514 -0.00476 0.192272 -0.221098 0.006454
13.41988 5.87097 5.44138 -0.097917 -0.049971 0.013952
10.45563 8.65349 1.76956 -0.309779 0.060200 0.149651
12.78254 8.27602 3.63269 -0.091969 0.223489 0.161686
11.04134 6.22988 7.32289 0.002242 -0.019148 0.228568
13.49401 5.67755 12.63230 -0.126480 -0.175356 -0.092366
10.47589 8.67231 9.06188 0.005394 -0.030207 0.198289
12.89079 8.19803 10.79131 -0.041735 0.168145 0.118212
11.08046 11.05544 14.31827 -0.003474 0.110604 0.053892
13.36253 10.58925 5.46078 -0.202492 0.147150 -0.447409
10.35365 13.39883 1.71945 -0.154113 0.118007 -0.017338
12.86533 13.02115 3.64892 0.454917 -0.203267 0.304357
11.02496 11.06648 7.26528 0.308033 0.203790 0.249817
13.51924 10.54232 12.61137 -0.050789 -0.196013 -0.230479
10.48294 13.42747 9.09404 0.068263 0.416585 -0.184974
12.89838 12.92771 10.84916 0.128634 -0.031171 -0.133523
1.47919 0.45590 1.37718 -0.079042 -0.026569 -0.005498
0.92231 2.85858 0.52361 0.001118 0.096505 0.085360
3.32349 4.26826 4.98082 0.039674 0.042977 -0.076382
4.19953 4.09704 2.38944 0.026442 -0.036782 0.136351
1.75632 3.29571 3.07533 0.083699 0.041214 -0.044976
2.99704 1.50177 6.64230 -0.006585 -0.021894 0.085121
0.63032 0.82331 5.94352 0.160719 0.062853 0.027610
1.40995 0.48072 8.56045 0.019918 -0.084750 -0.054476
3.88162 1.86872 11.31351 -0.069258 -0.046274 0.067692
1.02098 2.85949 7.71802 0.008941 0.090050 0.099460
3.27882 4.22149 12.24471 -0.027907 -0.100213 -0.101016
4.15007 3.95622 9.67539 -0.260449 0.123596 0.308152
1.77069 3.18393 10.33571 -0.038398 -0.026615 -0.091402
2.99635 1.55880 13.87791 0.070844 -0.100743 -0.071134
0.62339 0.79710 13.20129 0.003881 0.054213 0.084153
1.51705 5.28332 1.36760 0.061335 0.030208 -0.008130
3.78171 6.68405 4.14758 -0.065289 0.012263 -0.060159
0.94931 7.67056 0.44659 -0.046632 -0.038209 0.096566
3.15104 9.03983 4.95047 -0.013758 0.049762 -0.096733
4.13511 8.75187 2.40594 -0.146412 -0.052791 0.090963
1.74780 7.96541 2.99543 0.073927 -0.086527 0.086401
2.93144 6.29127 6.72347 0.118688 0.033663 -0.062367
0.52429 5.65708 6.06634 0.043736 0.040501 0.029374
1.40133 5.23806 8.63277 -0.088659 -0.030382 -0.037501
0.91937 7.64158 7.82799 0.021676 0.119147 0.017133
3.37647 9.12817 12.16234 -0.006031 0.030414 -0.069157
4.17944 8.94265 9.55669 -0.090682 -0.032466 0.090091
1.76506 8.12231 10.32696 -0.016344 0.015227 -0.038246
3.01300 6.34223 13.82822 -0.149008 0.124772 0.116712
0.61104 5.53150 13.24454 0.046371 -0.017001 0.058759
1.72632 10.04332 1.26862 -0.076692 -0.247708 0.017290
3.72634 11.39166 4.08964 -0.040750 0.245298 -0.239962
0.92592 12.44037 0.51442 0.006063 -0.073208 0.034078
3.26926 13.76325 5.00984 0.153879 -0.075258 -0.076313
4.09508 13.41522 2.38287 -0.183972 -0.027318 -0.019644
1.70978 12.79289 3.08512 -0.113257 0.008959 -0.006344
3.04834 11.13605 6.71702 0.071314 -0.131949 -0.175811
1.49448 10.11870 8.65490 0.125257 -0.046271 0.004661
3.89269 11.52115 11.26089 0.071846 -0.118740 -0.015312
0.92287 12.46088 7.72141 0.114310 -0.031435 0.019925
3.29926 13.87862 12.17126 0.046728 0.058805 0.043967
4.17456 13.57565 9.59833 -0.048702 0.037479 0.005650
1.78797 12.83045 10.28154 0.053038 -0.039074 0.043831
3.05382 11.25042 13.79037 0.061866 0.163450 -0.114664
0.65680 10.43050 13.16873 0.050127 0.079900 0.068501
6.13233 0.41872 1.41524 -0.019767 0.031716 -0.108296
8.78550 2.08038 4.09068 -0.015009 -0.006011 0.234851
5.67498 2.82093 0.54466 0.123121 -0.048717 0.048237
8.05834 4.47258 4.88948 -0.094947 -0.060234 -0.072643
8.99678 4.16809 2.39568 -0.207825 0.002545 0.094644
6.64422 3.25596 3.02779 -0.268674 -0.071321 -0.131926
5.36225 0.75492 6.07654 0.053636 0.065934 -0.012018
6.27017 0.47900 8.58628 0.020514 -0.110351 -0.033503
8.60296 1.95872 11.37414 -0.054309 -0.103193 0.192123
5.45012 2.83375 7.78157 -0.205223 -0.003063 0.246625
8.11116 4.36816 12.21443 -0.048259 -0.051878 -0.042762
8.97162 4.04550 9.70681 -0.048829 0.095057 0.097626
6.57201 3.24218 10.28905 0.011204 0.073897 -0.066363
7.76087 1.48902 13.92423 -0.001562 -0.056069 0.009374
5.37644 0.77441 13.20878 0.146310 0.122740 0.200833
6.28929 5.25088 1.32232 0.137551 -0.100480 0.006994
8.97043 6.81206 4.20029 -0.014242 -0.053282 0.222927
5.64688 7.65810 0.43616 -0.040887 -0.034926 0.136533
8.17206 9.11758 4.99668 0.047732 0.095824 0.004533
8.95346 8.80050 2.37408 0.047509 -0.079392 -0.035154
7.72610 6.41183 6.64979 0.063110 -0.039485 -0.127559
5.32545 5.63921 6.03345 0.188830 0.127699 0.093164
6.24323 5.21746 8.55642 -0.045010 -0.010748 -0.129783
8.59626 6.75167 11.27552 0.018037 0.053693 -0.056225
5.68610 7.63706 7.79644 -0.007355 0.019941 0.049789
8.11871 9.14056 12.18399 0.058624 -0.090249 -0.119088
8.96136 8.84673 9.61144 -0.089737 -0.097889 0.050435
6.57750 8.09625 10.28666 -0.113099 0.039173 -0.029434
7.77683 6.41203 13.85690 -0.073224 0.073091 -0.003653
5.39533 5.50411 13.21317 0.118927 0.083519 0.178855
6.22826 10.03305 1.33752 -0.165492 -0.131234 0.013175
8.60421 11.43916 4.05184 0.011561 -0.101821 -0.087357
5.68601 12.43780 0.41647 -0.097758 0.020619 0.000159
8.77100 13.40376 2.18637 -0.154452 -0.183107 0.251377
6.44474 12.60129 2.95833 -0.070495 -0.180928 0.078521
7.84041 11.26474 6.67895 0.259553 -0.066217 -0.112179
6.34392 10.09784 8.58412 0.102409 0.014725 -0.128538
8.62444 11.53151 11.29534 -0.066375 0.088189 -0.000426
5.67853 12.45307 7.71052 0.050420 0.048974 0.070975
8.02966 13.89783 12.17376 -0.064735 0.122335 0.042064
8.97442 13.61879 9.65727 0.021504 -0.030873 0.069272
6.56491 12.81414 10.25771 -0.097854 -0.021213 -0.128735
7.82622 11.14523 13.89209 -0.002082 -0.006383 0.011263
5.44199 10.40781 13.13435 0.044806 0.039766 0.018287
10.88115 0.52006 1.35019 -0.235325 0.036502 -0.053966
13.47676 2.04483 4.03351 0.030483 0.132332 -0.132462
12.86830 4.45664 4.86365 0.023371 0.021137 -0.126284
13.76886 4.06659 2.32597 -0.042662 0.081355 -0.074855
11.37203 3.33305 2.97945 0.194982 -0.036067 0.101771
10.22703 0.86922 6.05686 -0.051248 0.135113 0.082803
11.05013 0.50042 8.62173 0.040777 -0.237646 -0.029724
13.42391 1.81961 11.33098 -0.095849 -0.017355 -0.030539
10.37134 2.89043 7.85736 0.089063 -0.011725 0.155360
12.90893 4.18422 12.26566 0.121907 -0.047042 -0.152852
13.76808 3.80952 9.62187 -0.211228 -0.079834 0.118997
11.36001 3.24276 10.36078 0.048517 -0.037727 0.036179
12.59828 1.45575 13.90928 -0.070190 -0.144439 -0.079634
10.17513 0.72146 13.11753 -0.085284 -0.034215 -0.020556
11.08034 5.45480 1.37232 -0.124327 -0.017587 -0.098440
13.45433 6.89141 4.18221 -0.102005 0.124914 0.057273
10.50847 7.77442 0.40964 -0.032381 0.073122 -0.137531
12.56279 9.25012 4.93710 -0.040483 0.036519 -0.208128
11.31050 7.99502 2.98032 0.035515 -0.050201 -0.064752
12.52997 6.38939 6.71080 0.228447 -0.042276 -0.243903
10.14330 5.56811 6.15077 -0.056594 -0.203097 0.148151
11.08256 5.29073 8.65855 0.068993 0.002850 -0.022479
10.47812 7.67763 7.77945 0.002411 -0.131998 -0.115069
12.98299 9.06865 12.17427 0.129154 0.093480 -0.050531
13.72421 8.89495 9.55647 0.051193 0.054872 -0.033114
11.33255 8.10510 10.32119 -0.019278 0.117809 -0.121056
12.60788 6.36289 13.81840 -0.196272 0.091453 0.022563
10.18721 5.75316 13.13274 0.297924 0.011589 0.214493
10.98305 10.11435 1.27451 -0.113108 0.085991 0.044528
13.55774 11.63801 4.21304 -0.060190 0.114916 0.201743
10.56050 12.53717 0.33011 -0.113483 -0.046062 0.147182
12.85568 14.06441 4.90368 -0.036383 0.031925 -0.041493
13.73264 13.56740 2.36808 -0.006774 -0.038603 -0.072988
12.52557 11.25923 6.68889 0.045109 0.077400 0.148247
10.17356 10.49298 6.01741 0.067957 -0.025569 -0.187867
11.04935 10.09598 8.56928 -0.055278 0.116254 -0.185267
13.45436 11.46712 11.27121 0.024797 -0.158104 0.148622
10.44197 12.49231 7.77048 0.057357 -0.097580 -0.074474
12.93616 13.81756 12.20254 0.082421 0.098629 0.101070
13.76947 13.55638 9.62553 -0.073521 -0.115246 0.061237
11.38080 12.81391 10.30059 -0.216277 -0.015295 -0.084279
12.62874 11.12213 13.84258 -0.015538 -0.029354 0.040605
10.22631 10.46001 13.07837 0.079709 -0.032847 0.056438
3.98416 1.74713 3.84532 0.178118 0.000431 -0.161227
4.04750 6.61612 11.06396 0.263932 0.012428 -0.108837
0.60760 10.08406 6.00135 0.116809 -0.263908 0.285371
7.81468 2.06713 6.76200 0.171297 0.237609 -0.047327
6.53790 7.68053 3.13080 -0.063006 -0.162310 -0.165009
7.90660 13.95031 4.95619 0.308785 0.042211 -0.268128
5.50569 10.09584 5.90454 0.077998 -0.185785 0.143485
10.36906 3.06851 0.19797 -0.133288 0.054404 -0.026453
12.68588 1.99185 6.74106 0.087582 0.125400 -0.218205
13.70171 9.15526 2.31608 -0.051665 0.156411 0.082580
13.58390 6.54795 11.03823 0.303545 -0.059667 -0.196576
11.21840 12.57259 3.08757 -0.117984 -0.161180 -0.174158
3.57910 1.10468 3.04661 0.058669 0.229855 0.051933
3.75964 5.95966 10.23202 -0.020337 0.160925 0.004539
0.49077 9.09439 6.47213 -0.034485 0.027026 -0.262318
7.71180 3.07463 6.32946 -0.214363 -0.040647 0.330606
6.64358 6.68185 2.66244 0.145223 0.132832 0.288797
7.72716 0.27442 4.10102 0.349110 0.127058 -0.420472
5.50318 9.07341 6.33325 -0.100703 0.198636 -0.301544
10.77931 3.69876 13.77603 0.023345 -0.191981 0.013983
12.53504 2.99843 6.31314 -0.100915 -0.064015 0.185241
13.79886 10.17630 2.73576 0.152366 -0.138708 -0.221459
13.18541 5.89197 10.24928 0.035077 0.219175 0.019793
11.28380 11.54915 2.67782 0.160212 0.036790 0.273171
5.06232 1.86558 3.64229 -0.100313 -0.185447 0.083573
5.13595 6.79420 10.96020 -0.247707 -0.185226 0.037131
1.27155 9.91501 5.14940 -0.216991 0.052871 -0.131555
8.49809 2.17485 7.61029 -0.291384 0.019185 0.147910
5.84948 7.50664 3.96480 0.169650 0.103228 0.116486
8.98451 13.64511 4.99524 0.527954 0.266878 -0.510715
6.14832 10.03604 5.02202 -0.127243 0.128190 -0.090069
9.29292 2.96176 14.36757 0.039069 0.167749 0.089497
13.38109 2.14647 7.56724 -0.087722 -0.116147 0.126481
13.03078 9.27225 1.45685 0.167632 -0.056703 -0.062641
0.28502 6.67954 10.83529 -0.225741 -0.192793 0.067032
10.53358 12.46552 3.92705 0.103927 0.102054 0.283238
-----------------------------------------------------------------------------------
total drift: -0.038815 -0.006427 -0.015338
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1789.0652545394 eV
energy without entropy= -1789.0768503501 energy(sigma->0) = -1789.06911981
d Force = 0.3738291E+00[ 0.224E+00, 0.523E+00] d Energy = 0.3746428E+00-0.814E-03
d Force =-0.5086599E+02[-0.509E+02,-0.508E+02] d Ewald =-0.5086713E+02 0.114E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.374643 1 .order -0.373829 -0.523286 -0.224372
(g-gl).g = 0.118E+01 g.g = 0.119E+01 gl.gl = 0.117E+01
g(Force) = 0.119E+01 g(Stress)= 0.000E+00 ortho =-0.650E-03
gamma = 1.01008
trial = 0.44165
opt step = 0.77316 (harmonic = 0.77316) maximal distance =0.06520594
next E = -1789.148651 (d E = -0.45804)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.4530200E-02 (-0.4910654E+01)
number of electron 1151.9999977 magnetization
augmentation part 77.2259960 magnetization
free energy = -0.178906979049E+04 energy without entropy= -0.178908138630E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.9067758E-01 (-0.1078257E+00)
number of electron 1151.9999977 magnetization
augmentation part 77.2276343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
0.9027
free energy = -0.178916046807E+04 energy without entropy= -0.178917206388E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.8979974E-02 (-0.2386849E-02)
number of electron 1151.9999977 magnetization
augmentation part 77.2230924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
1.0060 1.8898
free energy = -0.178915148809E+04 energy without entropy= -0.178916308390E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4041355E-02 (-0.1744053E-02)
number of electron 1151.9999977 magnetization
augmentation part 77.2264580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
2.0985 0.8957 0.8957
free energy = -0.178914744674E+04 energy without entropy= -0.178915904255E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2289283E-03 (-0.5139873E-03)
number of electron 1151.9999977 magnetization
augmentation part 77.2247868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
2.2203 0.8915 0.8915 0.6824
free energy = -0.178914767566E+04 energy without entropy= -0.178915927148E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6263646E-04 (-0.9529795E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2242303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
2.2596 1.1297 1.1297 0.8416 0.8416
free energy = -0.178914761303E+04 energy without entropy= -0.178915920884E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.6406238E-04 (-0.7599712E-05)
number of electron 1151.9999977 magnetization
augmentation part 77.2241303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
2.6884 1.6483 1.2285 0.8299 0.8571 0.8571
free energy = -0.178914754897E+04 energy without entropy= -0.178915914478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.3231563E-04 (-0.5671603E-05)
number of electron 1151.9999977 magnetization
augmentation part 77.2241029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
2.7292 1.8373 1.8373 1.0310 0.8858 0.8587 0.8587
free energy = -0.178914751665E+04 energy without entropy= -0.178915911246E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.3688256E-05 (-0.5858562E-05)
number of electron 1151.9999977 magnetization
augmentation part 77.2241029 magnetization
free energy = -0.178914751296E+04 energy without entropy= -0.178915910877E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0508 2 -86.4661 3 -86.9547 4 -86.5775 5 -86.9607
6 -87.0537 7 -87.1912 8 -87.0345 9 -86.8899 10 -87.1296
11 -86.4334 12 -87.0397 13 -87.1912 14 -86.4312 15 -87.0151
16 -86.4905 17 -86.9195 18 -86.3912 19 -86.9984 20 -87.0185
21 -86.4171 22 -86.9250 23 -86.9241 24 -86.9744 25 -87.2330
26 -86.5440 27 -87.1912 28 -87.1140 29 -86.3107 30 -87.1143
31 -86.9961 32 -87.0426 33 -86.9787 34 -87.0908 35 -86.6579
36 -86.5154 37 -87.1952 38 -87.0463 39 -87.0456 40 -87.0558
41 -87.0538 42 -87.0620 43 -87.0694 44 -86.9325 45 -86.4764
46 -86.9745 47 -86.9312 48 -86.9454 49 -86.4971 50 -86.4693
51 -86.5363 52 -87.0456 53 -86.4816 54 -87.0093 55 -87.0434
56 -87.1883 57 -87.0622 58 -87.1815 59 -87.0714 60 -86.5669
61 -87.1004 62 -86.5554 63 -87.0128 64 -86.4635 65 -87.0733
66 -86.2808 67 -86.5198 68 -86.3810 69 -87.0047 70 -87.0030
71 -87.0218 72 -86.9770 73 -72.9911 74 -73.0189 75 -72.9531
76 -72.8914 77 -72.9089 78 -72.8129 79 -72.7711 80 -72.9000
81 -73.0159 82 -73.0287 83 -72.7826 84 -73.0368 85 -73.1405
86 -73.0279 87 -73.0067 88 -72.8931 89 -73.1350 90 -72.7865
91 -72.7624 92 -72.9490 93 -72.8964 94 -73.1136 95 -73.1240
96 -73.1197 97 -73.1885 98 -72.8088 99 -72.7961 100 -72.9828
101 -72.8493 102 -72.8663 103 -72.6786 104 -72.8665 105 -72.9969
106 -72.8218 107 -73.0848 108 -72.9748 109 -72.6482 110 -72.7697
111 -72.9486 112 -72.8155 113 -72.9838 114 -72.9495 115 -72.9254
116 -72.9313 117 -72.9483 118 -73.1356 119 -72.8644 120 -73.1589
121 -73.1544 122 -73.0031 123 -73.2638 124 -72.6462 125 -72.7381
126 -72.9979 127 -72.6248 128 -72.9868 129 -73.0047 130 -73.0051
131 -73.1576 132 -73.0364 133 -73.0853 134 -72.8184 135 -72.8114
136 -72.8874 137 -72.9226 138 -73.1068 139 -73.0907 140 -73.0896
141 -73.0574 142 -73.1181 143 -72.9326 144 -73.0140 145 -73.0740
146 -73.0146 147 -72.8170 148 -72.9633 149 -73.1036 150 -73.0419
151 -72.7370 152 -73.0275 153 -72.8110 154 -72.7835 155 -72.9199
156 -72.8280 157 -73.0321 158 -72.9837 159 -72.8817 160 -72.9957
161 -72.9274 162 -72.7665 163 -72.8086 164 -73.0618 165 -73.0006
166 -72.9376 167 -72.8258 168 -72.8512 169 -73.0348 170 -72.7679
171 -72.9329 172 -73.1910 173 -73.1599 174 -72.9268 175 -72.8029
176 -72.8232 177 -73.0575 178 -73.0825 179 -72.5601 180 -72.8795
181 -73.0851 182 -73.1031 183 -73.1078 184 -73.0642 185 -72.8081
186 -72.8039 187 -72.8962 188 -72.9675 189 -73.0832 190 -73.1567
191 -72.5302 192 -72.8534 193 -72.7518 194 -72.8169 195 -72.8296
196 -73.0975 197 -73.0394 198 -72.9352 199 -72.9791 200 -72.9662
201 -72.9248 202 -73.0272 203 -73.0542 204 -73.0574 205 -50.0843
206 -49.9689 207 -49.8711 208 -49.8298 209 -50.1052 210 -50.4091
211 -50.0144 212 -50.0663 213 -50.0010 214 -50.0631 215 -50.0643
216 -50.0173 217 -34.3256 218 -34.2951 219 -34.2810 220 -34.2194
221 -34.3357 222 -35.8451 223 -34.3196 224 -34.3188 225 -34.3183
226 -34.2468 227 -34.3613 228 -34.3290 229 -34.3600 230 -34.2509
231 -34.3286 232 -34.2904 233 -34.4809 234 -35.6593 235 -34.4835
236 -34.3559 237 -34.4693 238 -34.4282 239 -34.3182 240 -34.5715
E-fermi : 2.0405 XC(G=0): -8.8696 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7569 2.00000
2 -18.6117 2.00000
3 -18.5828 2.00000
4 -18.5544 2.00000
5 -18.5105 2.00000
6 -18.4799 2.00000
7 -18.4730 2.00000
8 -18.4166 2.00000
9 -18.3946 2.00000
10 -18.3790 2.00000
11 -18.3654 2.00000
12 -18.3556 2.00000
13 -18.3435 2.00000
14 -18.2913 2.00000
15 -18.2688 2.00000
16 -18.2513 2.00000
17 -18.2354 2.00000
18 -18.1883 2.00000
19 -18.1763 2.00000
20 -18.1299 2.00000
21 -18.1149 2.00000
22 -18.0830 2.00000
23 -18.0690 2.00000
24 -18.0583 2.00000
25 -18.0249 2.00000
26 -17.9995 2.00000
27 -17.9785 2.00000
28 -17.8961 2.00000
29 -17.8833 2.00000
30 -17.8487 2.00000
31 -17.8251 2.00000
32 -17.8020 2.00000
33 -17.7834 2.00000
34 -17.7432 2.00000
35 -17.7357 2.00000
36 -17.6853 2.00000
37 -17.6747 2.00000
38 -17.6214 2.00000
39 -17.5880 2.00000
40 -17.5371 2.00000
41 -17.5192 2.00000
42 -17.5104 2.00000
43 -17.4866 2.00000
44 -17.4595 2.00000
45 -17.4285 2.00000
46 -17.3885 2.00000
47 -17.3731 2.00000
48 -17.3435 2.00000
49 -17.3168 2.00000
50 -17.3030 2.00000
51 -17.2918 2.00000
52 -17.2654 2.00000
53 -17.2589 2.00000
54 -17.2222 2.00000
55 -17.1962 2.00000
56 -17.1886 2.00000
57 -17.1722 2.00000
58 -17.1618 2.00000
59 -17.1498 2.00000
60 -17.1303 2.00000
61 -17.1131 2.00000
62 -17.0917 2.00000
63 -17.0807 2.00000
64 -17.0403 2.00000
65 -17.0266 2.00000
66 -16.9819 2.00000
67 -16.9489 2.00000
68 -16.9218 2.00000
69 -16.9117 2.00000
70 -16.9014 2.00000
71 -16.8847 2.00000
72 -16.8745 2.00000
73 -16.8634 2.00000
74 -16.8539 2.00000
75 -16.8311 2.00000
76 -16.8270 2.00000
77 -16.8244 2.00000
78 -16.8143 2.00000
79 -16.8073 2.00000
80 -16.8038 2.00000
81 -16.7920 2.00000
82 -16.7849 2.00000
83 -16.7755 2.00000
84 -16.7732 2.00000
85 -16.7679 2.00000
86 -16.7637 2.00000
87 -16.7569 2.00000
88 -16.7494 2.00000
89 -16.7461 2.00000
90 -16.7352 2.00000
91 -16.7269 2.00000
92 -16.7202 2.00000
93 -16.7171 2.00000
94 -16.7103 2.00000
95 -16.7084 2.00000
96 -16.7002 2.00000
97 -16.6885 2.00000
98 -16.6875 2.00000
99 -16.6835 2.00000
100 -16.6757 2.00000
101 -16.6608 2.00000
102 -16.6575 2.00000
103 -16.6444 2.00000
104 -16.6374 2.00000
105 -16.6309 2.00000
106 -16.6273 2.00000
107 -16.6202 2.00000
108 -16.6194 2.00000
109 -16.6106 2.00000
110 -16.6035 2.00000
111 -16.5980 2.00000
112 -16.5904 2.00000
113 -16.5840 2.00000
114 -16.5799 2.00000
115 -16.5756 2.00000
116 -16.5610 2.00000
117 -16.5602 2.00000
118 -16.5517 2.00000
119 -16.5437 2.00000
120 -16.5390 2.00000
121 -16.5370 2.00000
122 -16.5262 2.00000
123 -16.5178 2.00000
124 -16.5052 2.00000
125 -16.4950 2.00000
126 -16.4865 2.00000
127 -16.4781 2.00000
128 -16.4720 2.00000
129 -16.4586 2.00000
130 -16.4330 2.00000
131 -16.4143 2.00000
132 -16.2815 2.00000
133 -11.1765 2.00000
134 -9.8442 2.00000
135 -9.8021 2.00000
136 -9.7457 2.00000
137 -9.7207 2.00000
138 -9.7133 2.00000
139 -9.7055 2.00000
140 -9.6770 2.00000
141 -9.6680 2.00000
142 -9.6604 2.00000
143 -9.5691 2.00000
144 -9.5347 2.00000
145 -8.3878 2.00000
146 -8.0175 2.00000
147 -7.9952 2.00000
148 -7.9291 2.00000
149 -7.8499 2.00000
150 -7.7848 2.00000
151 -7.7410 2.00000
152 -7.6779 2.00000
153 -7.6175 2.00000
154 -7.5948 2.00000
155 -7.5675 2.00000
156 -7.5530 2.00000
157 -7.5191 2.00000
158 -7.4530 2.00000
159 -7.4266 2.00000
160 -7.4123 2.00000
161 -7.3392 2.00000
162 -7.2966 2.00000
163 -7.2363 2.00000
164 -7.2050 2.00000
165 -7.1358 2.00000
166 -7.0937 2.00000
167 -7.0804 2.00000
168 -7.0446 2.00000
169 -7.0257 2.00000
170 -6.9707 2.00000
171 -6.9167 2.00000
172 -6.8455 2.00000
173 -6.8036 2.00000
174 -6.7494 2.00000
175 -6.6542 2.00000
176 -6.5453 2.00000
177 -6.5072 2.00000
178 -6.4788 2.00000
179 -6.4511 2.00000
180 -6.3852 2.00000
181 -6.3613 2.00000
182 -6.3047 2.00000
183 -6.2510 2.00000
184 -6.1894 2.00000
185 -6.1172 2.00000
186 -5.9222 2.00000
187 -5.9052 2.00000
188 -5.8591 2.00000
189 -5.8251 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14148.14638-13984.11904-12806.53578 124.76769 97.46617 -150.81329
Hartree 8764.23517 8930.20378 8831.18412 48.53784 39.04477 -73.86167
E(xc) -5287.19767 -5286.27869 -5285.78802 0.68861 0.22390 -0.29478
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Kinetic 21089.24120 21077.50977 20799.33851 -14.58442 -10.18440 13.09443
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-------------------------------------------------------------------------------------
Total 48.9713630 29.6198820 -33.5427492 -1.1317608 -2.0143337 7.0750300
in kB 26.3861554 15.9594253 -18.0730970 -0.6098016 -1.0853388 3.8120818
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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volume of cell : 2973.56
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-----------------------------------------------------------------------------------------------
-.118E+02 0.122E+02 0.543E+02 -.803E-12 -.122E-11 0.313E-12 0.117E+02 -.122E+02 -.543E+02 0.174E-02 0.971E-02 0.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47576 1.41139 0.06362 0.174240 -0.147734 -0.047703
3.86554 0.85280 5.43078 0.314720 -0.154153 -0.135270
0.91513 3.85381 1.81205 -0.115689 -0.073655 -0.105923
3.30516 3.40603 3.58991 -0.051141 0.073001 -0.069897
1.49588 1.37924 7.20657 -0.021886 0.015083 -0.041687
3.85835 0.93395 12.64926 0.238257 0.186647 -0.067009
0.92210 3.74578 9.07921 0.086075 0.093572 -0.495714
3.28772 3.31129 10.89959 0.039479 0.185006 0.213546
1.50187 6.20350 0.03428 0.269181 0.147111 0.026180
3.80065 5.74070 5.46595 0.088199 -0.221398 0.190227
0.97176 8.66261 1.74786 -0.119734 0.245987 -0.536769
3.23526 8.12441 3.60688 -0.336646 0.083756 0.316165
1.41939 6.19317 7.31022 0.145962 -0.239335 0.111525
3.87774 5.69817 12.62424 0.323405 -0.363622 -0.369929
0.89270 8.68948 9.08394 -0.245881 0.180684 0.008632
3.33147 8.25297 10.78950 -0.101031 -0.013536 -0.017921
1.56329 11.03821 0.00148 -0.008963 -0.088690 0.036776
3.81583 10.47474 5.41985 -0.133606 -0.273977 0.495148
0.87789 13.38885 1.83341 -0.267740 0.233107 -0.101144
3.22417 12.86460 3.65317 0.145049 -0.300283 0.105643
1.51363 11.00164 7.28361 0.281491 0.091308 -0.196183
3.92099 10.59786 12.58782 0.158354 -0.322544 -0.110906
0.90266 13.39468 9.04972 -0.094797 0.192230 -0.330659
3.31736 12.96444 10.82684 -0.491373 0.095870 0.004148
6.22233 1.36432 0.08803 0.142033 -0.153565 -0.069145
8.69896 1.15695 5.49135 0.026978 0.147666 0.322927
5.70319 3.82417 1.82402 -0.168430 0.429628 -0.156170
8.15160 3.49383 3.59027 0.182524 -0.237681 0.482574
6.18954 1.46189 7.28428 -0.116662 0.180793 0.239993
8.62749 0.93403 12.64886 0.168459 0.297301 -0.213794
5.64006 3.79268 9.06912 0.121426 0.060480 -0.043304
8.07351 3.41404 10.89678 -0.334716 0.049099 0.138124
6.24987 6.20848 0.00791 0.033660 0.193881 -0.096006
8.70116 5.83800 5.47156 0.077086 0.167956 0.055198
5.64370 8.58002 1.80291 0.198989 -0.333413 -0.106658
8.19870 8.14753 3.67472 -0.007390 0.174121 0.169405
6.23033 6.20145 7.25906 0.050585 0.099383 0.084524
8.65316 5.84776 12.61698 -0.117488 -0.267749 -0.081568
5.70467 8.69252 9.05086 -0.149052 0.114572 -0.140035
8.09863 8.23063 10.83853 -0.216613 0.042945 0.188938
6.28002 10.98240 0.01486 0.229121 -0.147207 -0.060377
8.67450 10.59615 5.44609 -0.406493 -0.214793 0.065292
5.59572 13.29988 1.77783 -0.158654 0.178602 -0.119556
7.94017 12.81922 3.51532 -0.094188 0.124709 0.025104
6.32225 11.03998 7.24236 0.024115 -0.330606 -0.174275
8.67939 10.59895 12.61876 -0.265040 -0.181150 -0.167160
5.68616 13.41258 9.02364 0.109644 -0.005128 -0.042679
8.06454 12.98749 10.83981 -0.017204 -0.532095 -0.118631
11.01888 1.39211 -0.02587 0.126547 -0.117426 0.140837
13.49747 1.09628 5.36713 0.180582 0.221541 0.256563
10.49476 3.97892 1.77738 0.051408 0.253760 -0.469807
12.89063 3.47813 3.54212 -0.210770 -0.104451 0.476756
11.06740 1.48986 7.32191 -0.290595 0.242064 0.350945
13.46982 0.89120 12.66783 0.137160 -0.049597 -0.108566
10.48537 3.86215 9.15136 -0.469646 -0.020419 -0.436480
12.89138 3.28260 10.90386 0.091563 0.039125 -0.004843
11.08263 6.32331 -0.00209 0.060978 -0.161332 -0.172024
13.41765 5.87440 5.43972 -0.110365 -0.197650 0.232319
10.45642 8.64875 1.76869 -0.568277 0.276206 0.086691
12.77858 8.27753 3.63583 -0.100102 0.298558 0.060678
11.03602 6.22523 7.32442 0.184467 0.015595 0.286592
13.48980 5.68080 12.63319 -0.090050 -0.177507 -0.299594
10.48039 8.67516 9.06032 -0.232910 -0.330322 0.227772
12.89690 8.20480 10.78886 -0.157667 0.061816 0.192290
11.07244 11.05435 14.31814 0.110034 0.082132 0.231681
13.35696 10.59091 5.46662 0.052884 0.126006 -0.681264
10.35027 13.39499 1.72046 -0.133206 0.097703 0.156548
12.86966 13.02070 3.65051 0.501430 -0.221932 0.329687
11.02426 11.06632 7.26255 0.401874 0.170295 0.370438
13.51491 10.54782 12.61300 0.086576 -0.383708 -0.277770
10.48897 13.42664 9.09132 -0.102081 0.438386 -0.110717
12.90075 12.92939 10.84776 0.246767 -0.072970 -0.144329
1.47283 0.45284 1.37690 -0.051432 -0.025182 0.029911
0.92385 2.85421 0.52531 -0.034562 0.266710 0.165298
3.33127 4.27094 4.97854 -0.015314 -0.035657 -0.100320
4.20408 4.09829 2.38675 -0.022163 -0.011291 0.137907
1.76068 3.30183 3.07287 0.224134 -0.042566 0.122869
2.99932 1.49417 6.64385 -0.010069 0.012879 0.129139
0.63290 0.82779 5.93529 0.139857 0.030156 -0.005257
1.40987 0.47657 8.55611 0.023707 -0.040000 -0.094399
3.88031 1.86730 11.31200 -0.083348 -0.096885 0.125307
1.02456 2.85540 7.71817 0.019552 0.124825 0.122141
3.28086 4.22340 12.24776 -0.079954 -0.198312 -0.120787
4.15347 3.96099 9.68432 -0.313113 0.128068 0.308940
1.77076 3.18729 10.33364 0.171677 -0.092798 0.104765
2.99407 1.55312 13.87767 -0.000095 -0.070086 0.017836
0.62042 0.80566 13.20417 -0.141251 -0.014666 -0.043438
1.51876 5.28085 1.37261 0.084634 0.238108 -0.247027
3.77686 6.68691 4.15065 -0.121212 0.183543 -0.247167
0.94584 7.66865 0.44529 -0.023337 -0.031241 0.096478
3.14507 9.04591 4.95117 0.001122 -0.070686 -0.259925
4.13553 8.74376 2.40514 -0.132762 0.025075 0.001501
1.74141 7.97110 2.99345 0.353298 -0.203474 0.313406
2.92546 6.28293 6.72322 0.135654 0.062932 -0.053498
0.52359 5.66504 6.06667 -0.116254 -0.014804 -0.122417
1.39531 5.23872 8.63035 -0.085273 -0.121027 0.048617
0.92725 7.63868 7.82858 -0.068598 0.410531 0.176411
3.37840 9.12845 12.16256 -0.000803 0.146712 -0.006867
4.17530 8.94368 9.55390 0.103666 0.021551 -0.011144
1.76590 8.12766 10.32747 0.080978 -0.035556 0.105031
3.01290 6.33902 13.82303 -0.481809 0.254651 0.438809
0.60587 5.53410 13.24319 0.132376 -0.025946 0.119926
1.72866 10.04021 1.26407 -0.068118 -0.308899 0.095185
3.72741 11.38762 4.09005 -0.126582 0.546747 -0.487864
0.92346 12.43676 0.51785 0.036242 -0.056631 0.031287
3.28028 13.76119 5.00893 0.146470 -0.017713 0.015462
4.09685 13.41037 2.38119 -0.232589 -0.019922 -0.001182
1.70984 12.79875 3.08714 0.068640 -0.056942 0.158168
3.05235 11.12558 6.72011 -0.059722 -0.026056 -0.097218
1.50647 10.11947 8.65723 0.043875 -0.127027 0.081255
3.89147 11.52284 11.25704 0.119096 -0.177982 -0.009677
0.93171 12.46217 7.71916 0.106719 -0.172916 -0.068332
3.29911 13.88060 12.17240 0.007087 -0.174297 -0.073357
4.17278 13.57086 9.59828 0.216726 0.128755 -0.207659
1.78930 12.83606 10.27948 0.226287 -0.095597 0.189752
3.05048 11.24869 13.78492 0.093135 0.221739 -0.080376
0.65365 10.43786 13.17219 -0.017784 0.057051 0.006635
6.13039 0.41395 1.41405 -0.010355 0.076486 -0.100013
8.78534 2.08015 4.09711 -0.037316 0.105098 0.134055
5.68008 2.82214 0.54690 0.089225 -0.063316 0.033377
8.05736 4.47320 4.89170 -0.078324 -0.129342 -0.173663
9.00087 4.15970 2.39912 -0.118380 0.095020 -0.030894
6.64718 3.25855 3.02869 -0.263308 -0.105705 -0.106707
5.36576 0.75936 6.07318 -0.032894 -0.021602 -0.079689
6.27784 0.47715 8.58713 -0.062408 -0.145915 -0.024030
8.59851 1.96423 11.37421 0.019514 -0.443516 0.381946
5.43923 2.83139 7.79083 -0.168884 -0.176185 0.116771
8.11124 4.36926 12.21488 -0.058672 -0.042203 -0.034775
8.97104 4.04509 9.71042 0.228711 0.132317 -0.069045
6.57401 3.24792 10.28932 -0.019894 0.053702 -0.083793
7.76022 1.48216 13.92836 -0.026213 -0.061538 0.004486
5.37794 0.78052 13.20775 -0.031668 0.095999 0.126245
6.29258 5.25229 1.32126 0.099783 -0.215008 0.059058
8.97250 6.81527 4.20875 0.048153 -0.098256 0.186650
5.64183 7.65464 0.43347 -0.031266 0.022110 0.182374
8.16554 9.11867 4.99707 0.157805 0.197387 0.069883
8.94833 8.79199 2.37354 0.262702 -0.038087 -0.166857
7.72094 6.40523 6.64675 0.115220 0.004190 -0.103328
5.31963 5.64888 6.03398 0.117299 0.075743 0.003708
6.24119 5.21778 8.55177 -0.060690 -0.113882 -0.037440
8.59620 6.75115 11.27520 -0.000769 0.100992 -0.119568
5.69022 7.63552 7.79644 -0.052618 0.216247 0.192234
8.11820 9.14232 12.18415 0.072089 -0.191891 -0.174209
8.95927 8.83846 9.61071 0.124134 -0.036019 -0.092858
6.57475 8.10392 10.29004 -0.012618 -0.016822 0.075548
7.77652 6.40946 13.85522 -0.220891 0.149233 0.107241
5.39369 5.50438 13.21207 0.053425 0.056587 0.121487
6.22151 10.03087 1.33630 -0.134932 0.010106 -0.066835
8.60167 11.44103 4.05244 0.092874 -0.331550 0.049827
5.68328 12.43507 0.41555 -0.094973 0.015695 -0.069096
8.77182 13.39495 2.19508 -0.184262 -0.158728 0.190682
6.43956 12.59934 2.95694 0.102477 -0.227153 0.212533
7.84018 11.25959 6.68343 0.405730 -0.055809 -0.178431
6.35479 10.09535 8.58445 0.038414 0.009356 -0.063306
8.61938 11.52793 11.29553 -0.086128 0.301762 -0.100154
5.68431 12.45180 7.70642 -0.039061 0.255398 0.231760
8.02420 13.89846 12.16994 -0.068215 0.133235 0.148901
8.97559 13.61574 9.65655 0.199713 -0.017626 -0.015126
6.56914 12.81725 10.25862 -0.274260 -0.006029 -0.246874
7.82543 11.13461 13.89280 -0.143283 0.074918 0.120382
5.44136 10.40839 13.13023 -0.024131 0.056275 -0.021546
10.86334 0.52022 1.35157 -0.182106 0.019723 -0.053491
13.48276 2.04790 4.03199 0.000416 0.094748 -0.191266
12.87131 4.45848 4.86079 0.023776 -0.052104 -0.232091
13.77051 4.06142 2.32367 0.087193 0.131803 -0.221476
11.37251 3.33999 2.97703 0.455898 -0.195875 0.379033
10.22851 0.88024 6.05725 -0.356894 -0.006594 -0.178860
11.05465 0.49653 8.61834 0.027155 -0.216380 -0.016080
13.41932 1.81872 11.32819 -0.091747 -0.120291 0.082118
10.36737 2.88778 7.85970 0.170078 -0.136325 0.123723
12.91667 4.18424 12.26503 0.083065 -0.050701 -0.104075
13.77490 3.80468 9.62017 -0.423901 -0.090610 0.255673
11.36326 3.24954 10.35780 0.199545 -0.131286 0.234350
12.59385 1.44733 13.90768 -0.277159 -0.088772 0.103692
10.17206 0.72143 13.11357 -0.141544 -0.082837 -0.067940
11.07683 5.45345 1.37052 -0.106586 -0.032982 -0.004571
13.45137 6.89393 4.18626 -0.126240 0.263844 -0.065519
10.50958 7.77795 0.40682 0.011664 -0.052213 -0.194568
12.55079 9.25826 4.93540 -0.009314 -0.019187 -0.243276
11.30587 7.99677 2.97643 0.270513 -0.140604 0.150895
12.52432 6.38317 6.71202 0.315582 -0.027801 -0.326693
10.14064 5.56376 6.15956 -0.200616 -0.274289 -0.037625
11.08598 5.28792 8.65687 0.057905 -0.030375 0.064778
10.48295 7.67326 7.77931 -0.067597 0.057760 -0.009802
12.99084 9.06820 12.17367 0.124566 0.179380 0.002274
13.72357 8.89564 9.55523 0.362448 0.138458 -0.244534
11.33698 8.11332 10.31877 0.017357 0.092846 -0.051141
12.60240 6.36005 13.81298 -0.247812 0.157434 0.168020
10.18171 5.75367 13.13427 0.374695 0.033944 0.271776
10.97288 10.11583 1.27729 -0.087635 0.087843 0.026996
13.56614 11.64078 4.21567 -0.112997 0.045415 0.305104
10.55321 12.53450 0.33431 -0.075761 -0.035844 0.081611
12.85607 14.06684 4.90272 -0.074089 -0.096478 -0.088966
13.73130 13.55579 2.36553 0.060393 0.031204 -0.118538
12.52907 11.25488 6.69373 -0.089585 0.170839 0.292462
10.17958 10.50218 6.00987 0.031661 -0.080574 -0.213805
11.04943 10.09203 8.56748 -0.018046 0.394718 -0.349463
13.45263 11.46686 11.27134 0.003577 -0.106957 0.116910
10.44856 12.49279 7.76740 0.024368 -0.089815 -0.049257
12.93810 13.81614 12.20103 0.088781 0.104998 0.138886
13.77244 13.54856 9.62127 -0.093169 -0.097428 0.061639
11.38673 12.82202 10.29994 -0.345376 -0.077376 -0.099918
12.62192 11.11202 13.84250 -0.106943 0.072250 0.153149
10.22084 10.46689 13.08105 0.104539 -0.109922 -0.065354
3.98396 1.75341 3.84629 0.317346 -0.128655 -0.175517
4.04399 6.61831 11.06474 0.347997 0.033907 -0.135204
0.60723 10.08326 6.00123 -0.066743 -0.288846 0.321914
7.80680 2.06968 6.77135 0.144175 0.198764 -0.186205
6.54293 7.68770 3.13452 -0.098767 -0.405159 -0.353860
7.91741 13.95152 4.95073 0.421631 0.094486 -0.316333
5.50399 10.10086 5.90117 0.005483 -0.200356 0.304635
10.37110 3.06416 0.20273 -0.195063 0.114341 -0.114308
12.68492 1.98611 6.74177 0.000960 0.193860 -0.379994
13.70689 9.14977 2.31507 -0.157671 0.321682 0.152707
13.58319 6.55288 11.03766 0.354987 -0.141824 -0.183140
11.22513 12.58085 3.09509 -0.166435 -0.403938 -0.439643
3.57636 1.11311 3.04446 0.082478 0.240809 0.097306
3.75695 5.96611 10.22788 -0.026476 0.162973 0.046332
0.48097 9.08923 6.46407 0.024327 0.064864 -0.267050
7.69532 3.07905 6.34205 -0.170439 -0.080644 0.334882
6.65996 6.67811 2.67233 0.060631 0.350461 0.352750
7.75512 0.27099 4.08908 0.247908 0.169874 -0.447749
5.49243 9.07374 6.32292 -0.064874 0.246560 -0.307713
10.78325 3.68897 13.77417 -0.003029 -0.202972 0.081445
12.52222 2.99915 6.32380 -0.040815 -0.172594 0.190774
13.81481 10.17853 2.72759 0.088893 -0.286507 -0.251245
13.18292 5.90037 10.24569 0.040621 0.210289 0.041268
11.29700 11.54792 2.68932 0.110877 0.237840 0.329103
5.06979 1.85799 3.64811 -0.260537 -0.167425 0.087385
5.13748 6.78664 10.96320 -0.345567 -0.170803 0.038817
1.25583 9.92162 5.13818 -0.139706 0.032682 -0.127979
8.48378 2.17324 7.62311 -0.233753 0.036620 0.168883
5.86298 7.51633 3.97387 0.098881 0.081340 0.129855
9.00428 13.66954 4.96677 0.485734 0.184230 -0.459944
6.13529 10.04502 5.01451 -0.010468 0.116131 -0.148512
9.29025 2.96974 14.37488 0.128610 0.148348 0.093731
13.36947 2.13891 7.57302 0.018309 -0.104568 0.182067
13.04203 9.26521 1.44960 0.146572 -0.041966 -0.023078
0.28873 6.67095 10.83979 -0.290172 -0.167536 0.058434
10.54828 12.47450 3.93610 -0.010826 0.084538 0.366970
-----------------------------------------------------------------------------------
total drift: -0.069317 0.034715 -0.018198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1789.1475129619 eV
energy without entropy= -1789.1591087727 energy(sigma->0) = -1789.15137823
d Force = 0.8202862E-01[-0.436E-02, 0.168E+00] d Energy = 0.8225842E-01-0.230E-03
d Force =-0.3825531E+02[-0.383E+02,-0.382E+02] d Ewald =-0.3825572E+02 0.405E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1708593E+00 (-0.7815710E+01)
number of electron 1152.0000034 magnetization
augmentation part 77.2780412 magnetization
free energy = -0.178931837600E+04 energy without entropy= -0.178932997181E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1481839E+00 (-0.1737515E+00)
number of electron 1152.0000035 magnetization
augmentation part 77.2803287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8911
0.8911
free energy = -0.178946655986E+04 energy without entropy= -0.178947815568E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1423109E-01 (-0.3668908E-02)
number of electron 1152.0000035 magnetization
augmentation part 77.2712971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
1.0038 1.8969
free energy = -0.178945232878E+04 energy without entropy= -0.178946392459E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6690075E-02 (-0.3066223E-02)
number of electron 1152.0000035 magnetization
augmentation part 77.2729434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
2.0722 0.9146 0.8286
free energy = -0.178944563870E+04 energy without entropy= -0.178945723452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2545997E-03 (-0.8935871E-03)
number of electron 1152.0000035 magnetization
augmentation part 77.2713079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
2.1862 0.8365 0.8365 0.6911
free energy = -0.178944589330E+04 energy without entropy= -0.178945748912E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1361498E-03 (-0.1800324E-03)
number of electron 1152.0000035 magnetization
augmentation part 77.2707806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
2.2494 1.1134 1.1134 0.8232 0.8232
free energy = -0.178944575715E+04 energy without entropy= -0.178945735297E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1046804E-03 (-0.1345336E-04)
number of electron 1152.0000035 magnetization
augmentation part 77.2708987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
2.6664 1.5934 1.2509 0.8411 0.8316 0.8316
free energy = -0.178944565247E+04 energy without entropy= -0.178945724828E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5515714E-04 (-0.1065672E-04)
number of electron 1152.0000035 magnetization
augmentation part 77.2709396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
2.7258 1.8242 1.8242 1.0142 0.8987 0.8289 0.8289
free energy = -0.178944559732E+04 energy without entropy= -0.178945719313E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.5744470E-05 (-0.9655480E-05)
number of electron 1152.0000035 magnetization
augmentation part 77.2709396 magnetization
free energy = -0.178944559157E+04 energy without entropy= -0.178945718738E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0483 2 -86.4747 3 -86.8877 4 -86.5399 5 -86.9979
6 -87.0484 7 -87.1947 8 -87.0222 9 -86.8310 10 -87.0999
11 -86.3955 12 -86.9428 13 -87.1955 14 -86.4920 15 -86.9932
16 -86.5095 17 -86.9062 18 -86.4268 19 -86.9645 20 -86.9537
21 -86.4573 22 -86.9033 23 -86.9725 24 -86.9598 25 -87.1696
26 -86.5303 27 -87.1085 28 -87.0481 29 -86.3625 30 -87.0562
31 -87.0576 32 -87.1034 33 -86.9925 34 -87.0661 35 -86.6390
36 -86.5376 37 -87.2054 38 -87.1037 39 -87.0853 40 -87.0883
41 -87.0494 42 -86.9901 43 -87.0404 44 -86.8502 45 -86.5213
46 -87.0119 47 -86.9184 48 -86.9503 49 -86.4809 50 -86.5154
51 -86.5212 52 -86.9867 53 -86.5262 54 -86.9869 55 -87.0724
56 -87.1326 57 -87.0036 58 -87.1473 59 -87.0269 60 -86.5279
61 -87.1233 62 -86.5646 63 -87.0568 64 -86.5140 65 -87.0178
66 -86.3151 67 -86.4959 68 -86.3811 69 -86.9285 70 -86.9973
71 -87.0032 72 -87.0027 73 -73.0038 74 -73.0011 75 -72.9649
76 -72.8795 77 -72.8878 78 -72.8286 79 -72.8352 80 -72.9469
81 -73.0298 82 -73.0680 83 -72.8563 84 -73.0380 85 -73.1064
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657 9.9643 0.00000
658 9.9854 0.00000
659 9.9912 0.00000
660 10.0092 0.00000
661 10.0382 0.00000
662 10.0499 0.00000
663 10.0655 0.00000
664 10.0771 0.00000
665 10.0838 0.00000
666 10.0977 0.00000
667 10.1013 0.00000
668 10.1248 0.00000
669 10.1355 0.00000
670 10.1591 0.00000
671 10.1675 0.00000
672 10.1852 0.00000
673 10.1997 0.00000
674 10.2249 0.00000
675 10.2305 0.00000
676 10.2505 0.00000
677 10.2572 0.00000
678 10.2723 0.00000
679 10.2956 0.00000
680 10.2973 0.00000
681 10.3119 0.00000
682 10.3280 0.00000
683 10.3286 0.00000
684 10.3599 0.00000
685 10.3715 0.00000
686 10.3950 0.00000
687 10.3964 0.00000
688 10.4082 0.00000
689 10.4215 0.00000
690 10.4340 0.00000
691 10.4462 0.00000
692 10.4630 0.00000
693 10.4738 0.00000
694 10.4939 0.00000
695 10.5123 0.00000
696 10.5201 0.00000
697 10.5291 0.00000
698 10.5435 0.00000
699 10.5704 0.00000
700 10.5880 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
18.829 26.272 0.000 0.001 0.001 0.001 0.002 0.002
26.272 36.663 0.001 0.001 0.001 0.001 0.002 0.002
0.000 0.001 4.227 0.000 -0.000 7.881 0.001 -0.000
0.001 0.001 0.000 4.227 0.000 0.001 7.881 0.001
0.001 0.001 -0.000 0.000 4.227 -0.000 0.001 7.881
0.001 0.001 7.881 0.001 -0.000 14.703 0.001 -0.000
0.002 0.002 0.001 7.881 0.001 0.001 14.703 0.001
0.002 0.002 -0.000 0.001 7.881 -0.000 0.001 14.702
total augmentation occupancy for first ion, spin component: 1
13.583 -7.216 0.126 -0.048 0.067 -0.048 0.022 -0.026
-7.216 3.968 -0.085 0.028 -0.053 0.030 -0.013 0.018
0.126 -0.085 6.142 0.130 -0.099 -2.027 -0.051 0.039
-0.048 0.028 0.130 6.510 -0.077 -0.051 -2.172 0.024
0.067 -0.053 -0.099 -0.077 6.000 0.039 0.024 -1.973
-0.048 0.030 -2.027 -0.051 0.039 0.689 0.020 -0.015
0.022 -0.013 -0.051 -2.172 0.024 0.020 0.746 -0.009
-0.026 0.018 0.039 0.024 -1.973 -0.015 -0.009 0.669
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14154.73188-13979.70529-12758.40069 135.49886 106.75732 -154.25879
Hartree 8783.92557 8925.36939 8856.09216 50.71364 40.51791 -71.27054
E(xc) -5288.41837 -5287.75867 -5287.11680 0.62462 0.20006 -0.27615
Local -11437.54291-11743.45917-12739.04396 -168.42367 -139.28669 218.11631
n-local -1044.67166 -1053.09366 -979.49898 -2.86095 2.02051 -0.63903
augment 556.12534 556.73340 541.19284 -0.29567 -0.26583 0.83930
Kinetic 21098.75778 21084.16029 20801.41833 -14.24834 -10.92866 13.77983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 50.6434295 39.4458484 -28.1575335 1.0084927 -0.9853797 6.2909343
in kB 27.2870780 21.2537332 -15.1715004 0.5433838 -0.5309304 3.3896049
external PRESSURE = 11.1231036 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.294E+01 -.754E+00 -.363E+01 0.455E+01 -.213E+00 0.560E+01 -.169E+01 0.974E+00 -.210E+01 -.236E-03 0.114E-02 -.177E-02
-.275E+01 0.271E+01 -.552E+01 0.230E+01 -.528E+01 0.470E+01 0.328E+00 0.264E+01 0.737E+00 0.733E-03 -.774E-04 0.147E-02
0.173E+01 -.416E+01 0.934E+01 -.528E+00 0.151E+01 -.830E+01 -.133E+01 0.284E+01 -.972E+00 -.785E-03 0.888E-03 -.198E-03
-.389E+01 0.917E+01 0.954E+01 0.236E+01 -.818E+01 -.760E+01 0.156E+01 -.103E+01 -.196E+01 -.127E-02 0.392E-04 -.113E-02
0.169E+01 -.175E+02 -.314E+02 -.252E+00 0.203E+02 0.305E+02 -.146E+01 -.309E+01 0.848E+00 0.983E-03 0.262E-03 0.100E-02
0.160E+02 0.146E+02 0.293E+02 -.179E+02 -.176E+02 -.332E+02 0.199E+01 0.311E+01 0.397E+01 -.402E-03 -.407E-03 0.501E-03
0.139E+02 0.137E+02 0.350E+02 -.153E+02 -.169E+02 -.391E+02 0.138E+01 0.324E+01 0.418E+01 0.407E-03 0.789E-04 -.535E-04
0.956E+01 0.358E+02 -.381E+01 -.101E+02 -.410E+02 0.582E+01 0.632E+00 0.500E+01 -.215E+01 0.800E-04 -.163E-03 0.634E-03
0.753E+01 -.318E+02 0.809E+01 -.822E+01 0.370E+02 -.992E+01 0.567E+00 -.503E+01 0.207E+01 0.131E-04 0.114E-03 0.760E-03
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0.167E+02 -.246E+02 0.254E+02 -.175E+02 0.280E+02 -.296E+02 0.102E+01 -.315E+01 0.372E+01 0.169E-05 0.401E-03 0.102E-05
0.217E+01 0.365E+02 -.243E+01 -.225E+01 -.415E+02 0.419E+01 0.688E-01 0.505E+01 -.194E+01 0.983E-04 -.174E-03 0.734E-03
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0.768E+01 -.348E+02 0.841E+01 -.846E+01 0.397E+02 -.102E+02 0.780E+00 -.497E+01 0.191E+01 -.120E-06 -.239E-03 0.536E-03
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0.156E+02 0.156E+02 0.326E+02 -.175E+02 -.186E+02 -.366E+02 0.197E+01 0.318E+01 0.397E+01 -.355E-03 -.611E-04 -.176E-03
-.587E+01 0.333E+02 0.835E+00 0.624E+01 -.382E+02 -.243E+01 -.335E+00 0.500E+01 0.183E+01 0.161E-03 0.108E-04 0.263E-04
-.417E+02 0.535E+01 0.217E+00 0.468E+02 -.505E+01 -.112E+01 -.527E+01 -.406E+00 0.909E+00 -.471E-04 -.176E-03 0.577E-03
-.378E+02 0.341E+01 0.509E+00 0.431E+02 -.276E+01 -.101E+01 -.535E+01 -.737E+00 0.485E+00 0.502E-03 0.811E-05 -.354E-03
-.117E+02 0.425E+01 0.364E+02 0.147E+02 -.509E+01 -.408E+02 -.317E+01 0.856E+00 0.439E+01 0.158E-03 0.474E-03 0.194E-03
-.134E+02 0.160E+01 -.311E+02 0.166E+02 -.947E+00 0.356E+02 -.340E+01 -.596E+00 -.432E+01 0.629E-04 0.295E-03 0.452E-03
0.169E+02 0.562E+01 -.352E+02 -.202E+02 -.647E+01 0.395E+02 0.332E+01 0.911E+00 -.423E+01 0.645E-04 0.169E-04 0.279E-03
-.412E+02 0.938E+01 -.931E+01 0.462E+02 -.107E+02 0.934E+01 -.462E+01 0.139E+01 -.423E+00 0.984E-03 0.318E-04 0.412E-03
-.144E+02 -.214E+00 0.393E+02 0.175E+02 -.737E-03 -.438E+02 -.309E+01 0.326E+00 0.452E+01 -.218E-03 0.482E-04 0.456E-03
0.383E+02 -.372E+01 0.135E+01 -.435E+02 0.346E+01 -.227E+01 0.530E+01 0.368E+00 0.989E+00 0.205E-04 0.491E-03 -.585E-03
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0.138E+02 -.196E+01 0.338E+02 -.170E+02 0.257E+01 -.381E+02 0.320E+01 -.618E+00 0.432E+01 -.248E-03 0.188E-03 -.226E-03
-.403E+02 0.482E+01 0.299E+01 0.456E+02 -.443E+01 -.393E+01 -.534E+01 -.493E+00 0.919E+00 0.118E-03 0.257E-04 -.264E-03
0.157E+02 -.419E+01 -.387E+02 -.190E+02 0.363E+01 0.433E+02 0.335E+01 0.627E+00 -.431E+01 0.239E-03 0.106E-03 0.366E-03
-----------------------------------------------------------------------------------------------
-.885E+01 0.907E+01 0.469E+02 -.189E-11 -.728E-12 -.448E-12 0.882E+01 -.910E+01 -.469E+02 0.353E-02 0.986E-02 -.578E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47430 1.40728 0.06629 0.126751 0.003171 -0.041527
3.87234 0.85198 5.43053 0.085826 -0.051601 -0.280129
0.91998 3.84965 1.81158 -0.142579 0.223155 -0.048301
3.31178 3.41477 3.58709 0.001129 -0.129806 -0.055995
1.49562 1.37594 7.20025 0.030235 0.107313 0.088434
3.85596 0.93400 12.64815 0.372165 0.108978 0.027289
0.92735 3.74533 9.07253 -0.158679 -0.052316 -0.076124
3.28979 3.31466 10.90808 -0.119262 -0.077815 0.018033
1.50150 6.20602 0.03273 0.058382 -0.070941 0.182262
3.79486 5.74176 5.46530 0.226727 -0.027626 0.027636
0.97275 8.66341 1.73822 -0.146670 -0.039520 -0.063696
3.22791 8.13163 3.60843 -0.165791 -0.074065 0.192472
1.41548 6.18778 7.31301 0.151981 0.111125 -0.006671
3.87796 5.69514 12.62099 0.127236 -0.122570 -0.138118
0.89783 8.69365 9.08675 -0.218388 0.088937 -0.094681
3.33255 8.26070 10.78938 -0.073270 -0.175322 0.000627
1.56329 11.03653 0.00397 0.103024 -0.025921 -0.041907
3.81100 10.47651 5.42499 0.017087 -0.261381 -0.027245
0.87554 13.38753 1.83467 -0.084407 0.073447 -0.032274
3.23089 12.86131 3.65828 -0.089984 0.010328 -0.251927
1.52022 10.99749 7.28381 0.108914 -0.035059 -0.121609
3.92212 10.59720 12.58057 0.090932 -0.119051 0.073115
0.90487 13.39359 9.04091 -0.001888 0.068672 -0.014910
3.31551 12.96776 10.82532 -0.226017 -0.009097 0.029952
6.22001 1.36164 0.09038 0.263136 -0.006595 -0.062271
8.69134 1.16389 5.49929 -0.040126 0.059655 0.308305
5.70380 3.82957 1.82316 0.023511 0.216708 -0.083439
8.15849 3.49112 3.59818 -0.203613 -0.172980 0.171314
6.17721 1.46110 7.29095 0.151405 0.248661 0.157591
8.62346 0.93452 12.64433 0.103100 0.176777 0.128691
5.64062 3.79565 9.07010 -0.202253 0.075274 0.109759
8.07044 3.41582 10.89950 -0.114790 -0.069064 0.050676
6.24708 6.20920 0.00282 0.073636 0.094517 0.274544
8.70329 5.83949 5.47500 -0.073631 -0.161818 0.013665
5.64680 8.57436 1.79667 -0.075323 -0.285449 0.177102
8.20252 8.14935 3.68038 -0.085666 0.118056 0.097180
6.22682 6.20239 7.25973 0.123125 0.202062 -0.053147
8.64580 5.84687 12.61421 0.273155 -0.165528 0.123030
5.70529 8.69664 9.05089 -0.177757 0.031336 -0.070771
8.09725 8.23028 10.84206 -0.255087 0.040092 -0.057153
6.27776 10.97840 0.01107 0.107567 -0.071835 0.057411
8.67081 10.59200 5.44964 -0.000882 0.021595 -0.067061
5.59507 13.29769 1.77273 -0.215458 0.080194 0.116378
7.93446 12.81428 3.52057 -0.088830 -0.045902 0.083563
6.32428 11.03336 7.24624 0.141551 -0.047296 -0.307006
8.67288 10.59662 12.61460 -0.056715 -0.068658 0.019977
5.69056 13.41349 9.02011 -0.054436 -0.106060 0.121679
8.06609 12.98348 10.83808 -0.117928 -0.198467 -0.125918
11.01141 1.38226 -0.02297 -0.006683 0.052919 -0.029219
13.50002 1.09718 5.36275 0.153216 0.306699 0.170719
10.50256 3.97899 1.77486 -0.161223 0.086760 -0.220574
12.89251 3.47533 3.54356 0.035452 0.166819 0.212062
11.05904 1.48604 7.32246 0.023868 0.296473 0.237118
13.46472 0.88999 12.66803 0.180260 0.067782 -0.112293
10.48400 3.85943 9.14459 -0.268953 -0.015227 0.031123
12.89589 3.28507 10.90674 0.053118 -0.119478 -0.135000
11.08164 6.31835 -0.00211 -0.117549 0.141794 -0.035719
13.41314 5.87480 5.44196 -0.012695 -0.177187 -0.090760
10.44722 8.64828 1.76925 -0.179239 0.208892 -0.118810
12.77230 8.28456 3.64048 -0.001950 0.165295 -0.185757
11.03324 6.22020 7.33125 0.341676 0.028602 -0.039216
13.48340 5.68134 12.62887 0.082912 -0.071783 -0.132817
10.48138 8.67252 9.06260 -0.227298 -0.070940 -0.087361
12.90106 8.21361 10.78949 -0.006965 -0.087261 0.038548
11.06526 11.05456 14.32211 0.107255 0.015552 0.273305
13.35156 10.59505 5.46115 0.140296 -0.040434 -0.184443
10.34406 13.39236 1.72440 -0.143371 -0.011578 0.252122
12.88352 13.01624 3.65818 0.085853 -0.084453 -0.033551
11.03060 11.06916 7.26605 0.079411 0.042799 -0.071120
13.51152 10.54726 12.60991 0.156524 -0.178291 0.106824
10.49401 13.43351 9.08625 -0.253226 -0.052727 -0.035920
12.90784 12.92999 10.84359 -0.058028 -0.125837 0.066061
1.46468 0.44892 1.37713 0.001408 0.073436 0.011957
0.92498 2.85398 0.53017 0.043813 0.045708 -0.009523
3.33984 4.27336 4.97416 -0.055473 -0.065532 -0.013172
4.20886 4.09951 2.38614 -0.096231 0.090952 0.074585
1.76962 3.30804 3.07225 0.169724 -0.092046 0.151673
3.00172 1.48576 6.64791 0.070397 0.001120 0.065185
0.63833 0.83343 5.92584 0.067764 -0.017285 -0.044160
1.41020 0.47114 8.54949 0.008680 0.083348 -0.146056
3.87734 1.86396 11.31251 -0.095549 0.025455 0.061047
1.02899 2.85297 7.72051 0.039426 -0.001311 -0.058447
3.28175 4.22205 12.24907 -0.091788 -0.118018 0.095729
4.15177 3.96870 9.69999 0.041284 0.170386 0.059924
1.77390 3.18946 10.33316 0.173323 -0.057380 0.071351
2.99147 1.54540 13.87772 -0.022313 -0.033280 0.067243
0.61452 0.81514 13.20667 -0.144476 -0.056725 -0.085169
1.52221 5.28226 1.37391 0.041703 0.185634 -0.300684
3.76918 6.69343 4.14975 -0.091842 0.053149 -0.082804
0.94149 7.66591 0.44553 -0.049313 0.007837 0.015198
3.13829 9.05158 4.94736 0.048310 0.077044 -0.098354
4.13364 8.73497 2.40424 0.056840 0.069313 -0.076062
1.74043 7.97396 2.99677 0.091961 -0.116587 0.059225
2.92107 6.27456 6.72198 0.056922 0.085389 0.076133
0.52073 5.67384 6.06487 -0.087406 -0.074216 -0.101173
1.38693 5.23732 8.62845 -0.033654 -0.069190 0.108111
0.93500 7.64269 7.83240 -0.030057 0.232182 0.118874
3.38058 9.13137 12.16269 -0.048741 0.020970 -0.029952
4.17243 8.94523 9.55052 0.219513 0.075819 -0.075036
1.76830 8.13311 10.32992 0.083642 -0.079195 0.181823
3.00421 6.33989 13.82492 -0.015882 0.161330 0.075518
0.60234 5.53658 13.24379 0.005277 -0.006244 0.059999
1.73011 10.03118 1.26059 0.049908 -0.076140 -0.003828
3.72636 11.39275 4.08184 0.005319 -0.049159 -0.014924
0.92130 12.43165 0.52231 0.061581 -0.035795 0.049835
3.29543 13.75854 5.00818 0.126872 0.033052 0.145571
4.09473 13.40449 2.37925 -0.150713 0.025487 -0.050997
1.71113 12.80440 3.09227 0.086675 -0.029174 0.163602
3.05585 11.11321 6.72191 -0.117992 0.157680 0.061583
1.52090 10.11808 8.66132 0.030806 0.002667 -0.000053
3.89221 11.52160 11.25248 0.086473 -0.054656 -0.090099
0.94368 12.46057 7.71538 0.082111 -0.213147 -0.131566
3.29907 13.87974 12.17240 0.027405 -0.168766 -0.059635
4.17461 13.56769 9.59454 0.241293 0.153889 -0.212603
1.79484 12.84075 10.28050 -0.125106 -0.049869 -0.051981
3.04833 11.25067 13.77729 0.065819 0.176341 -0.056223
0.64975 10.44724 13.17623 -0.098117 -0.014441 -0.075855
6.12799 0.40989 1.41093 -0.004938 0.056173 -0.020763
8.78450 2.08176 4.10681 0.020698 0.046684 0.128723
5.68747 2.82239 0.55004 0.034625 -0.065005 0.002196
8.05485 4.47161 4.89113 0.002548 0.091624 -0.005586
9.00342 4.15184 2.40249 0.085791 0.101893 -0.109214
6.64588 3.25962 3.02780 -0.020523 -0.085093 0.013590
5.36916 0.76402 6.06793 0.080508 -0.050453 0.024858
6.28545 0.47245 8.58767 -0.071308 0.014139 -0.079755
8.59379 1.96262 11.38108 -0.049041 -0.114486 0.090200
5.42383 2.82557 7.80345 -0.170951 -0.201361 0.070956
8.11028 4.36977 12.21478 -0.105174 -0.067024 -0.007548
8.97446 4.04698 9.71331 0.140455 0.086933 -0.010840
6.57593 3.25541 10.28814 -0.055952 0.005854 -0.071279
7.75901 1.47325 13.93314 0.032542 -0.046915 -0.063095
5.37908 0.78917 13.20882 -0.223906 0.027596 -0.028596
6.29809 5.25006 1.32110 0.112348 0.047486 -0.149378
8.97571 6.81718 4.22168 0.063802 0.085818 0.003085
5.63552 7.65110 0.43364 -0.001151 -0.033255 0.043826
8.16092 9.12342 4.99875 0.116101 -0.046826 0.028912
8.94717 8.78163 2.36994 0.033742 -0.010010 -0.023114
7.71713 6.39779 6.64146 0.005950 0.094641 0.070499
5.31510 5.66123 6.03465 0.072073 0.021222 -0.039164
6.23780 5.21611 8.54582 -0.037119 -0.141815 0.045225
8.59613 6.75235 11.27270 0.003460 -0.014055 -0.050690
5.69398 7.63762 7.79985 -0.055256 0.220325 0.192839
8.11890 9.14092 12.18123 0.056811 -0.182633 -0.083982
8.95911 8.82840 9.60824 0.100552 -0.015176 -0.051059
6.57140 8.11234 10.29524 0.000368 -0.036368 0.087048
7.77223 6.40918 13.85523 -0.133246 0.174646 0.003112
5.39278 5.50571 13.21298 -0.062075 -0.018986 -0.024020
6.21142 10.02857 1.33373 -0.077950 0.051455 -0.111426
8.60042 11.43726 4.05400 0.034895 -0.362320 0.085433
5.67849 12.43225 0.41326 -0.034764 -0.072186 -0.144484
8.76947 13.38211 2.20837 -0.104793 -0.063697 0.000761
6.43548 12.59308 2.95915 0.022619 -0.146116 0.119293
7.84713 11.25274 6.68537 0.108881 0.010587 0.039073
6.36785 10.09268 8.58369 -0.020629 -0.015317 0.032839
8.61208 11.52922 11.29395 -0.019720 0.078529 -0.022957
5.69020 12.45489 7.70588 0.013009 0.011863 0.081060
8.01677 13.90154 12.16824 -0.070569 -0.043755 -0.011074
8.98047 13.61196 9.65547 0.152757 -0.007211 -0.005027
6.56908 12.82068 10.25525 -0.176476 -0.062047 -0.177582
7.82199 11.12385 13.89575 -0.056351 0.089333 0.031450
5.44021 10.41007 13.12516 0.024212 0.019192 -0.042804
10.83983 0.52075 1.35218 -0.134906 -0.035205 0.044704
13.48960 2.05308 4.02685 0.062727 -0.203192 -0.013401
12.87516 4.45966 4.85341 0.036602 0.015578 -0.090063
13.77394 4.05789 2.31710 -0.017242 0.069263 -0.055361
11.38116 3.34441 2.98103 0.164345 -0.200241 0.204536
10.22385 0.89267 6.05451 -0.368825 -0.072979 -0.147197
11.06028 0.48826 8.61420 0.104098 0.161328 -0.129214
13.41246 1.81557 11.32648 -0.077343 -0.140217 0.139994
10.36588 2.88235 7.86457 0.131741 -0.196613 0.007858
12.92696 4.18335 12.26246 0.020232 -0.042824 0.021892
13.77512 3.79757 9.62277 -0.132585 -0.018544 0.059227
11.37050 3.25493 10.35858 -0.047450 -0.067766 0.052247
12.58387 1.43617 13.90771 -0.245127 -0.065516 0.147767
10.16604 0.71992 13.10785 -0.025613 -0.071893 0.009594
11.07095 5.45133 1.36839 -0.024669 0.076528 0.049795
13.44575 6.90151 4.18972 -0.126982 0.196072 0.034196
10.51105 7.78103 0.40016 0.028875 -0.100029 -0.067073
12.53696 9.26719 4.92914 0.036438 0.132982 -0.099853
11.30543 7.99626 2.97469 0.179862 -0.108720 0.083730
12.52350 6.37560 6.70759 0.007690 0.031942 -0.049256
10.13405 5.55392 6.16888 -0.055127 -0.253955 0.056358
11.09091 5.28419 8.65612 0.042107 -0.099584 0.169625
10.48723 7.66932 7.77898 -0.101810 0.170079 0.090852
13.00199 9.07087 12.17302 0.021876 -0.003019 -0.034104
13.72929 8.89888 9.54946 0.218428 0.149568 -0.118208
11.34233 8.12432 10.31510 0.109556 0.012473 0.124545
12.59175 6.35961 13.80981 0.068338 0.104353 0.009428
10.18212 5.75486 13.14086 -0.082808 -0.063289 -0.044406
10.95974 10.11907 1.28092 -0.092566 0.020948 0.070121
13.57369 11.64474 4.22410 -0.019553 -0.002967 0.244229
10.54356 12.53082 0.34053 -0.065969 0.054443 0.048607
12.85520 14.06789 4.90004 0.014085 0.024317 0.028335
13.73084 13.54313 2.36052 -0.024435 0.083095 -0.022623
12.53146 11.25297 6.70445 0.211966 0.153460 0.031285
10.18699 10.51122 5.99749 0.033790 -0.040529 -0.023814
11.04920 10.09456 8.55922 -0.132975 -0.005581 -0.022015
13.45071 11.46465 11.27356 -0.023322 0.015063 -0.025820
10.45648 12.49174 7.76302 -0.064177 0.182942 0.124106
12.94189 13.81640 12.20179 0.070039 -0.105729 -0.021365
13.77416 13.53792 9.61751 0.069206 -0.016885 -0.108885
11.38734 12.82987 10.29742 -0.154470 -0.107247 -0.007605
12.61226 11.10180 13.84513 0.047950 0.070190 0.028904
10.21647 10.47278 13.08293 -0.067362 -0.148998 -0.213292
3.98938 1.75827 3.84428 0.173384 -0.115175 0.023257
4.04618 6.62141 11.06322 0.069952 0.025088 -0.058917
0.60563 10.07722 6.00683 -0.208807 -0.006611 -0.012948
7.80040 2.07612 6.77867 -0.074854 0.001918 -0.037716
6.54690 7.68864 3.13247 -0.010374 -0.245452 -0.146525
7.93722 13.95458 4.93888 0.591079 0.293694 -0.360660
5.50216 10.10301 5.90276 -0.041366 0.025881 0.082169
10.36995 3.06124 0.20610 -0.079025 0.007873 -0.138214
12.68385 1.98302 6.73582 -0.123723 0.060985 -0.079797
13.70998 9.14925 2.31664 -0.135379 0.193989 0.063878
13.58870 6.55596 11.03375 0.024803 -0.044818 -0.025772
11.22983 12.58307 3.09583 -0.021451 -0.240986 -0.134291
3.57470 1.12698 3.04373 0.058556 0.138785 0.027579
3.75342 5.97635 10.22399 -0.035021 0.128647 0.035405
0.47024 9.08451 6.45013 0.049230 -0.141296 -0.140608
7.67354 3.08265 6.36234 -0.122851 0.079828 0.235356
6.67967 6.68009 2.68986 0.008831 0.169772 0.241262
7.79135 0.27011 4.06753 0.146931 0.163220 -0.383915
5.47905 9.07851 6.30570 -0.015371 -0.005430 -0.184290
10.78768 3.67423 13.77350 0.009153 -0.142822 0.053937
12.50691 2.99689 6.33933 0.003157 -0.047597 0.086401
13.83454 10.17597 2.71383 0.037921 -0.147111 -0.191343
13.18082 5.91367 10.24233 0.010445 0.113036 -0.038911
11.31400 11.55076 2.70825 0.041790 0.082354 0.228991
5.07365 1.84638 3.65628 -0.135325 -0.107579 0.010799
5.13308 6.77500 10.96729 -0.089716 -0.092599 -0.014195
1.23544 9.92973 5.12314 -0.130748 0.018267 0.004014
8.46334 2.17207 7.64071 -0.179463 0.053353 0.164776
5.88011 7.52880 3.98651 0.054699 0.059537 0.040546
9.03542 13.70061 4.92619 0.364041 0.096665 -0.395908
6.12027 10.05730 5.00334 -0.010443 0.110845 -0.059120
9.28950 2.98145 0.00487 0.052860 0.104944 0.061277
13.35658 2.12844 7.58283 -0.008528 -0.106382 0.068772
13.05743 9.25645 1.44094 0.067939 -0.003298 0.004910
0.28779 6.65820 10.84596 -0.029317 -0.100105 -0.019939
10.56481 12.48622 3.95293 0.022091 0.068059 0.229880
-----------------------------------------------------------------------------------
total drift: -0.032541 -0.018550 -0.011658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1789.4455915706 eV
energy without entropy= -1789.4571873831 energy(sigma->0) = -1789.44945684
d Force = 0.2977243E+00[ 0.154E+00, 0.442E+00] d Energy = 0.2980786E+00-0.354E-03
d Force =-0.4596187E+02[-0.459E+02,-0.460E+02] d Ewald =-0.4596305E+02 0.118E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.298079 1 .order -0.297724 -0.441747 -0.153702
(g-gl).g = 0.121E+01 g.g = 0.121E+01 gl.gl = 0.119E+01
g(Force) = 0.121E+01 g(Stress)= 0.000E+00 ortho =-0.132E-01
gamma = 1.02335
trial = 0.36870
opt step = 0.56544 (harmonic = 0.56544) maximal distance =0.05556371
next E = -1789.486245 (d E = -0.33873)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.4373528E-02 (-0.2225206E+01)
number of electron 1152.0000050 magnetization
augmentation part 77.2982863 magnetization
free energy = -0.178944997084E+04 energy without entropy= -0.178946156667E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4205364E-01 (-0.4942580E-01)
number of electron 1152.0000051 magnetization
augmentation part 77.2968456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
0.8894
free energy = -0.178949202448E+04 energy without entropy= -0.178950362030E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4093168E-02 (-0.1039055E-02)
number of electron 1152.0000051 magnetization
augmentation part 77.2941389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
1.0034 1.9033
free energy = -0.178948793131E+04 energy without entropy= -0.178949952714E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1940826E-02 (-0.8854494E-03)
number of electron 1152.0000051 magnetization
augmentation part 77.2961656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.0751 0.9163 0.8261
free energy = -0.178948599049E+04 energy without entropy= -0.178949758631E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.7473631E-04 (-0.2642288E-03)
number of electron 1152.0000051 magnetization
augmentation part 77.2950279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.1904 0.8297 0.8297 0.6842
free energy = -0.178948606522E+04 energy without entropy= -0.178949766105E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.4150484E-04 (-0.5193384E-04)
number of electron 1152.0000051 magnetization
augmentation part 77.2947608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
2.2540 1.1162 1.1162 0.8188 0.8188
free energy = -0.178948602372E+04 energy without entropy= -0.178949761954E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.3453232E-04 (-0.3936617E-05)
number of electron 1152.0000051 magnetization
augmentation part 77.2946636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
2.6712 1.6196 1.2336 0.8408 0.8264 0.8264
free energy = -0.178948598918E+04 energy without entropy= -0.178949758501E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1764271E-04 (-0.3704218E-05)
number of electron 1152.0000051 magnetization
augmentation part 77.2945961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
2.7556 1.8990 1.8990 1.0100 0.8972 0.8263 0.8263
free energy = -0.178948597154E+04 energy without entropy= -0.178949756737E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1999084E-05 (-0.3135689E-05)
number of electron 1152.0000051 magnetization
augmentation part 77.2945961 magnetization
free energy = -0.178948596954E+04 energy without entropy= -0.178949756537E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0462 2 -86.4796 3 -86.8508 4 -86.5190 5 -87.0189
6 -87.0451 7 -87.1977 8 -87.0167 9 -86.7987 10 -87.0842
11 -86.3743 12 -86.8906 13 -87.1985 14 -86.5252 15 -86.9822
16 -86.5208 17 -86.8987 18 -86.4457 19 -86.9461 20 -86.9193
21 -86.4793 22 -86.8919 23 -86.9990 24 -86.9521 25 -87.1347
26 -86.5223 27 -87.0636 28 -87.0123 29 -86.3915 30 -87.0248
31 -87.0926 32 -87.1373 33 -87.0004 34 -87.0536 35 -86.6287
36 -86.5496 37 -87.2123 38 -87.1359 39 -87.1080 40 -87.1074
41 -87.0467 42 -86.9517 43 -87.0242 44 -86.8047 45 -86.5457
46 -87.0323 47 -86.9117 48 -86.9529 49 -86.4716 50 -86.5406
51 -86.5125 52 -86.9547 53 -86.5509 54 -86.9746 55 -87.0896
56 -87.1036 57 -86.9722 58 -87.1287 59 -87.0026 60 -86.5063
61 -87.1364 62 -86.5696 63 -87.0813 64 -86.5415 65 -86.9878
66 -86.3338 67 -86.4825 68 -86.3819 69 -86.8877 70 -86.9942
71 -86.9932 72 -87.0164 73 -73.0105 74 -72.9914 75 -72.9711
76 -72.8727 77 -72.8763 78 -72.8375 79 -72.8695 80 -72.9725
81 -73.0372 82 -73.0893 83 -72.8957 84 -73.0392 85 -73.0887
86 -73.0381 87 -72.9947 88 -72.7511 89 -73.0112 90 -72.7903
91 -72.7625 92 -72.8176 93 -72.7674 94 -73.1120 95 -73.1160
96 -73.2312 97 -73.1250 98 -72.8670 99 -72.8532 100 -72.9981
101 -72.8331 102 -72.7933 103 -72.7311 104 -72.8639 105 -72.9741
106 -72.8411 107 -72.9770 108 -72.8818 109 -72.7984 110 -72.7873
111 -72.9203 112 -72.9135 113 -72.9875 114 -72.9187 115 -72.9398
116 -72.8657 117 -72.9142 118 -73.1171 119 -72.8749 120 -73.0647
121 -73.0853 122 -72.9002 123 -73.0636 124 -72.7523 125 -72.8293
126 -73.0558 127 -72.7447 128 -73.1097 129 -73.0551 130 -73.1246
131 -73.0388 132 -72.9993 133 -73.0159 134 -72.8639 135 -72.8689
136 -72.9308 137 -72.9649 138 -73.1111 139 -73.0725 140 -73.2054
141 -73.1574 142 -73.1562 143 -73.0570 144 -73.0681 145 -73.1046
146 -73.0771 147 -72.9229 148 -72.9564 149 -72.9589 150 -73.0164
151 -72.6824 152 -72.9542 153 -72.8164 154 -72.9017 155 -73.0188
156 -72.8599 157 -72.9777 158 -72.9764 159 -72.8723 160 -73.0233
161 -72.9427 162 -72.7947 163 -72.8387 164 -73.0276 165 -72.8653
166 -72.9156 167 -72.8727 168 -72.9898 169 -72.9904 170 -72.9054
171 -72.9832 172 -73.1200 173 -73.0780 174 -72.9186 175 -72.7396
176 -72.8499 177 -72.9674 178 -72.9629 179 -72.6121 180 -72.8148
181 -73.1012 182 -73.1232 183 -73.2016 184 -73.1193 185 -72.9112
186 -72.8243 187 -73.0123 188 -72.9673 189 -73.0400 190 -73.0537
191 -72.6941 192 -72.8223 193 -72.8301 194 -72.8272 195 -72.7968
196 -72.9173 197 -73.0360 198 -72.9868 199 -72.9362 200 -72.9649
201 -73.0250 202 -72.9810 203 -72.9921 204 -73.0137 205 -50.0240
206 -50.0032 207 -49.8844 208 -49.8725 209 -50.0820 210 -50.4010
211 -50.0661 212 -50.0293 213 -50.0517 214 -50.0097 215 -50.0820
216 -49.9480 217 -34.3073 218 -34.3354 219 -34.3456 220 -34.3082
221 -34.3750 222 -35.6886 223 -34.4748 224 -34.3061 225 -34.3995
226 -34.2800 227 -34.4165 228 -34.3051 229 -34.3374 230 -34.3857
231 -34.2862 232 -34.3555 233 -34.4263 234 -35.4820 235 -34.4961
236 -34.3444 237 -34.4581 238 -34.3694 239 -34.4360 240 -34.4256
E-fermi : 1.8919 XC(G=0): -8.8655 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7776 2.00000
2 -18.6188 2.00000
3 -18.6071 2.00000
4 -18.5427 2.00000
5 -18.5215 2.00000
6 -18.4946 2.00000
7 -18.4665 2.00000
8 -18.4168 2.00000
9 -18.3921 2.00000
10 -18.3803 2.00000
11 -18.3554 2.00000
12 -18.3392 2.00000
13 -18.3384 2.00000
14 -18.3051 2.00000
15 -18.2840 2.00000
16 -18.2544 2.00000
17 -18.2471 2.00000
18 -18.1847 2.00000
19 -18.1751 2.00000
20 -18.1380 2.00000
21 -18.1132 2.00000
22 -18.0938 2.00000
23 -18.0813 2.00000
24 -18.0734 2.00000
25 -18.0384 2.00000
26 -18.0098 2.00000
27 -17.9987 2.00000
28 -17.9083 2.00000
29 -17.8979 2.00000
30 -17.8607 2.00000
31 -17.8477 2.00000
32 -17.8213 2.00000
33 -17.8078 2.00000
34 -17.7825 2.00000
35 -17.7566 2.00000
36 -17.7327 2.00000
37 -17.6800 2.00000
38 -17.6424 2.00000
39 -17.6247 2.00000
40 -17.5791 2.00000
41 -17.5602 2.00000
42 -17.5348 2.00000
43 -17.5068 2.00000
44 -17.4809 2.00000
45 -17.4476 2.00000
46 -17.4037 2.00000
47 -17.3924 2.00000
48 -17.3619 2.00000
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50 -17.3307 2.00000
51 -17.3019 2.00000
52 -17.2895 2.00000
53 -17.2624 2.00000
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55 -17.2153 2.00000
56 -17.2079 2.00000
57 -17.1844 2.00000
58 -17.1628 2.00000
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60 -17.1498 2.00000
61 -17.1295 2.00000
62 -17.0837 2.00000
63 -17.0734 2.00000
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66 -16.9709 2.00000
67 -16.9650 2.00000
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73 -16.8795 2.00000
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78 -16.8124 2.00000
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83 -16.7745 2.00000
84 -16.7657 2.00000
85 -16.7639 2.00000
86 -16.7539 2.00000
87 -16.7469 2.00000
88 -16.7454 2.00000
89 -16.7397 2.00000
90 -16.7364 2.00000
91 -16.7296 2.00000
92 -16.7214 2.00000
93 -16.7174 2.00000
94 -16.7163 2.00000
95 -16.7127 2.00000
96 -16.7076 2.00000
97 -16.7028 2.00000
98 -16.7011 2.00000
99 -16.6884 2.00000
100 -16.6801 2.00000
101 -16.6753 2.00000
102 -16.6725 2.00000
103 -16.6682 2.00000
104 -16.6600 2.00000
105 -16.6550 2.00000
106 -16.6504 2.00000
107 -16.6403 2.00000
108 -16.6393 2.00000
109 -16.6300 2.00000
110 -16.6232 2.00000
111 -16.6163 2.00000
112 -16.6063 2.00000
113 -16.6037 2.00000
114 -16.6023 2.00000
115 -16.5983 2.00000
116 -16.5958 2.00000
117 -16.5795 2.00000
118 -16.5711 2.00000
119 -16.5695 2.00000
120 -16.5582 2.00000
121 -16.5557 2.00000
122 -16.5523 2.00000
123 -16.5452 2.00000
124 -16.5374 2.00000
125 -16.5328 2.00000
126 -16.5244 2.00000
127 -16.5185 2.00000
128 -16.4992 2.00000
129 -16.4918 2.00000
130 -16.4792 2.00000
131 -16.4547 2.00000
132 -16.3916 2.00000
133 -11.1413 2.00000
134 -9.8508 2.00000
135 -9.8100 2.00000
136 -9.7628 2.00000
137 -9.7415 2.00000
138 -9.7288 2.00000
139 -9.7149 2.00000
140 -9.6810 2.00000
141 -9.6553 2.00000
142 -9.6239 2.00000
143 -9.5692 2.00000
144 -9.5527 2.00000
145 -8.4094 2.00000
146 -8.0302 2.00000
147 -8.0232 2.00000
148 -7.9357 2.00000
149 -7.8679 2.00000
150 -7.7810 2.00000
151 -7.7432 2.00000
152 -7.6899 2.00000
153 -7.6152 2.00000
154 -7.5792 2.00000
155 -7.5705 2.00000
156 -7.5386 2.00000
157 -7.5026 2.00000
158 -7.4802 2.00000
159 -7.4375 2.00000
160 -7.4170 2.00000
161 -7.3513 2.00000
162 -7.2871 2.00000
163 -7.2434 2.00000
164 -7.2009 2.00000
165 -7.1260 2.00000
166 -7.1067 2.00000
167 -7.0889 2.00000
168 -7.0575 2.00000
169 -7.0477 2.00000
170 -6.9771 2.00000
171 -6.9359 2.00000
172 -6.8606 2.00000
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174 -6.7777 2.00000
175 -6.6656 2.00000
176 -6.5524 2.00000
177 -6.5172 2.00000
178 -6.5047 2.00000
179 -6.4641 2.00000
180 -6.4118 2.00000
181 -6.3746 2.00000
182 -6.3131 2.00000
183 -6.2704 2.00000
184 -6.2206 2.00000
185 -6.1350 2.00000
186 -5.9488 2.00000
187 -5.9118 2.00000
188 -5.8853 2.00000
189 -5.8466 2.00000
190 -5.8317 2.00000
191 -5.8251 2.00000
192 -5.8084 2.00000
193 -5.7889 2.00000
194 -5.7432 2.00000
195 -5.7278 2.00000
196 -5.6770 2.00000
197 -5.6470 2.00000
198 -5.6249 2.00000
199 -5.6148 2.00000
200 -5.5544 2.00000
201 -5.5166 2.00000
202 -5.4289 2.00000
203 -5.3850 2.00000
204 -5.3527 2.00000
205 -5.3483 2.00000
206 -5.2902 2.00000
207 -5.2740 2.00000
208 -5.2261 2.00000
209 -5.2035 2.00000
210 -5.2015 2.00000
211 -5.1694 2.00000
212 -5.1527 2.00000
213 -5.0618 2.00000
214 -5.0308 2.00000
215 -4.9793 2.00000
216 -4.9596 2.00000
217 -4.9138 2.00000
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238 -4.5277 2.00000
239 -4.5203 2.00000
240 -4.5133 2.00000
241 -4.5066 2.00000
242 -4.5014 2.00000
243 -4.4835 2.00000
244 -4.4708 2.00000
245 -4.4647 2.00000
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248 -4.4313 2.00000
249 -4.4220 2.00000
250 -4.4032 2.00000
251 -4.3888 2.00000
252 -4.3795 2.00000
253 -4.3693 2.00000
254 -4.3605 2.00000
255 -4.3541 2.00000
256 -4.3454 2.00000
257 -4.3322 2.00000
258 -4.3237 2.00000
259 -4.3157 2.00000
260 -4.3040 2.00000
261 -4.2980 2.00000
262 -4.2833 2.00000
263 -4.2724 2.00000
264 -4.2690 2.00000
265 -4.2532 2.00000
266 -4.2373 2.00000
267 -4.2294 2.00000
268 -4.2117 2.00000
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272 -4.1489 2.00000
273 -4.1366 2.00000
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275 -4.0749 2.00000
276 -4.0330 2.00000
277 -3.4122 2.00000
278 -3.2164 2.00000
279 -3.1566 2.00000
280 -3.1337 2.00000
281 -3.1009 2.00000
282 -3.0812 2.00000
283 -3.0502 2.00000
284 -3.0267 2.00000
285 -2.9905 2.00000
286 -2.9739 2.00000
287 -2.9606 2.00000
288 -2.9316 2.00000
289 -2.8965 2.00000
290 -2.8666 2.00000
291 -2.8548 2.00000
292 -2.8368 2.00000
293 -2.8031 2.00000
294 -2.7745 2.00000
295 -2.7459 2.00000
296 -2.7281 2.00000
297 -2.6814 2.00000
298 -2.6447 2.00000
299 -2.6350 2.00000
300 -2.6168 2.00000
301 -2.5948 2.00000
302 -2.5804 2.00000
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304 -2.5313 2.00000
305 -2.5145 2.00000
306 -2.5041 2.00000
307 -2.4841 2.00000
308 -2.4721 2.00000
309 -2.4558 2.00000
310 -2.4273 2.00000
311 -2.4153 2.00000
312 -2.4031 2.00000
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330 -2.1392 2.00000
331 -2.1350 2.00000
332 -2.1248 2.00000
333 -2.0947 2.00000
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335 -2.0857 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14158.21461-13977.13459-12732.98800 141.00075 111.56664 -156.14450
Hartree 8794.33931 8922.83290 8869.44239 51.79135 41.29213 -69.90064
E(xc) -5289.05567 -5288.53606 -5287.81203 0.59020 0.18715 -0.26639
Local -11446.90213-11742.16223-12776.43906 -174.50964 -144.34022 218.04190
n-local -1045.84744 -1051.77122 -978.27793 -2.35700 2.43741 -0.88324
augment 556.32247 556.74416 541.15222 -0.32177 -0.28902 0.86724
Kinetic 21103.78153 21087.68474 20802.54945 -14.05954 -11.30122 14.14766
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 51.6230268 44.8572653 -25.1734123 2.1343503 -0.4471291 5.8620216
in kB 27.8148927 24.1694472 -13.5636324 1.1500047 -0.2409167 3.1585033
external PRESSURE = 12.8069025 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.730E+01 0.740E+01 0.430E+02 -.792E-12 0.423E-12 0.150E-11 0.730E+01 -.741E+01 -.430E+02 0.208E-02 0.267E-02 -.401E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47351 1.40509 0.06771 0.101736 0.083019 -0.040485
3.87596 0.85155 5.43040 -0.037928 0.006720 -0.358108
0.92258 3.84742 1.81133 -0.152780 0.384952 -0.014368
3.31532 3.41944 3.58558 0.027670 -0.240333 -0.046646
1.49548 1.37418 7.19688 0.058558 0.154193 0.158674
3.85468 0.93402 12.64755 0.441757 0.061431 0.077835
0.93016 3.74508 9.06896 -0.282610 -0.126732 0.146238
3.29090 3.31645 10.91260 -0.202461 -0.220269 -0.088428
1.50131 6.20736 0.03191 -0.059830 -0.186926 0.269148
3.79178 5.74232 5.46495 0.294110 0.078615 -0.060276
0.97328 8.66384 1.73307 -0.168227 -0.195089 0.187133
3.22399 8.13548 3.60926 -0.083709 -0.158470 0.117333
1.41340 6.18490 7.31449 0.156211 0.298566 -0.072796
3.87808 5.69352 12.61926 0.024579 0.007848 -0.012491
0.90056 8.69587 9.08825 -0.191202 0.048494 -0.148380
3.33312 8.26483 10.78931 -0.052607 -0.255999 0.014857
1.56330 11.03563 0.00529 0.162046 0.006816 -0.087431
3.80841 10.47745 5.42773 0.106344 -0.264164 -0.316303
0.87429 13.38683 1.83534 0.015125 -0.012830 0.002801
3.23447 12.85955 3.66100 -0.217423 0.188922 -0.447781
1.52374 10.99528 7.28392 0.016621 -0.104442 -0.082947
3.92273 10.59685 12.57670 0.056310 -0.010551 0.171634
0.90605 13.39301 9.03621 0.039359 0.003261 0.151044
3.31452 12.96952 10.82451 -0.085422 -0.065041 0.045317
6.21878 1.36021 0.09164 0.330530 0.070279 -0.054621
8.68727 1.16759 5.50352 -0.065420 0.001891 0.283015
5.70412 3.83246 1.82270 0.130209 0.101290 -0.043334
8.16217 3.48968 3.60240 -0.407848 -0.133894 -0.003359
6.17062 1.46067 7.29451 0.289691 0.272589 0.113537
8.62131 0.93478 12.64191 0.068912 0.105750 0.318146
5.64091 3.79724 9.07062 -0.375947 0.082257 0.193369
8.06881 3.41676 10.90095 0.003677 -0.132267 0.005865
6.24560 6.20959 0.00010 0.095671 0.045376 0.472594
8.70443 5.84029 5.47683 -0.153441 -0.338888 -0.007488
5.64846 8.57134 1.79334 -0.216657 -0.254520 0.334286
8.20456 8.15032 3.68340 -0.130484 0.093562 0.056404
6.22495 6.20289 7.26010 0.161627 0.258600 -0.129829
8.64187 5.84640 12.61274 0.471837 -0.108206 0.236304
5.70562 8.69884 9.05090 -0.192236 -0.015106 -0.029474
8.09652 8.23009 10.84394 -0.273182 0.037996 -0.189082
6.27655 10.97626 0.00905 0.038910 -0.035199 0.119707
8.66884 10.58979 5.45153 0.223128 0.152486 -0.137550
5.59473 13.29652 1.77001 -0.245214 0.027639 0.247427
7.93141 12.81165 3.52337 -0.079456 -0.135569 0.110312
6.32537 11.02983 7.24831 0.202637 0.107002 -0.383839
8.66941 10.59538 12.61238 0.049692 -0.002612 0.122499
5.69291 13.41397 9.01822 -0.142219 -0.161655 0.204882
8.06691 12.98134 10.83716 -0.175003 -0.012943 -0.130320
11.00743 1.37700 -0.02143 -0.078917 0.138781 -0.125376
13.50139 1.09766 5.36041 0.139547 0.348437 0.127425
10.50673 3.97903 1.77351 -0.272096 -0.007462 -0.089093
12.89351 3.47384 3.54434 0.168706 0.311381 0.068514
11.05457 1.48401 7.32275 0.188340 0.322971 0.174115
13.46200 0.88934 12.66813 0.202261 0.125776 -0.108309
10.48327 3.85798 9.14098 -0.161214 -0.003139 0.287498
12.89830 3.28639 10.90828 0.030046 -0.207662 -0.202482
11.08111 6.31571 -0.00212 -0.214082 0.303407 0.042799
13.41073 5.87501 5.44316 0.048707 -0.171922 -0.271439
10.44231 8.64803 1.76954 0.038691 0.172199 -0.229521
12.76895 8.28832 3.64296 0.050000 0.096599 -0.312948
11.03176 6.21752 7.33490 0.428296 0.036000 -0.213519
13.47999 5.68163 12.62657 0.177380 -0.006761 -0.040272
10.48191 8.67111 9.06381 -0.226783 0.064599 -0.255857
12.90328 8.21831 10.78983 0.082157 -0.166959 -0.041657
11.06143 11.05468 14.32423 0.106189 -0.016853 0.292177
13.34868 10.59726 5.45824 0.182030 -0.137318 0.084556
10.34074 13.39095 1.72650 -0.147474 -0.067513 0.299009
12.89091 13.01386 3.66227 -0.146909 -0.002948 -0.230864
11.03399 11.07068 7.26791 -0.085840 -0.020496 -0.311239
13.50971 10.54696 12.60826 0.193623 -0.067263 0.313757
10.49670 13.43717 9.08355 -0.337514 -0.323619 0.009449
12.91162 12.93032 10.84137 -0.221088 -0.159708 0.179505
1.46033 0.44683 1.37724 0.030703 0.128146 0.002599
0.92558 2.85386 0.53277 0.085345 -0.073205 -0.104664
3.34442 4.27465 4.97183 -0.077023 -0.079633 0.034530
4.21141 4.10016 2.38581 -0.136031 0.147101 0.039531
1.77440 3.31136 3.07192 0.139167 -0.118542 0.167537
3.00300 1.48127 6.65008 0.112429 -0.005080 0.031838
0.64122 0.83644 5.92079 0.029742 -0.041445 -0.064601
1.41037 0.46824 8.54596 0.000613 0.152101 -0.172622
3.87575 1.86218 11.31278 -0.103057 0.092224 0.026454
1.03135 2.85167 7.72176 0.050279 -0.069870 -0.156463
3.28223 4.22133 12.24978 -0.099276 -0.072371 0.216384
4.15086 3.97282 9.70834 0.229054 0.191175 -0.075236
1.77558 3.19061 10.33290 0.174430 -0.038864 0.053889
2.99008 1.54128 13.87774 -0.033809 -0.014377 0.094839
0.61138 0.82020 13.20801 -0.147078 -0.079746 -0.107418
1.52405 5.28301 1.37460 0.019548 0.158973 -0.328013
3.76508 6.69691 4.14927 -0.078250 -0.017865 0.003218
0.93916 7.66446 0.44566 -0.064681 0.027599 -0.028872
3.13468 9.05460 4.94532 0.074278 0.156264 -0.009161
4.13263 8.73029 2.40377 0.153801 0.092969 -0.116603
1.73990 7.97549 2.99854 -0.047798 -0.074536 -0.073872
2.91873 6.27009 6.72132 0.012263 0.098206 0.145290
0.51920 5.67854 6.06390 -0.071691 -0.104562 -0.089083
1.38246 5.23658 8.62744 -0.008046 -0.041847 0.140737
0.93913 7.64483 7.83444 -0.011147 0.137197 0.088178
3.38174 9.13293 12.16276 -0.075299 -0.047736 -0.042198
4.17090 8.94606 9.54871 0.281413 0.104129 -0.108630
1.76959 8.13603 10.33123 0.085289 -0.100816 0.223710
2.99958 6.34036 13.82594 0.236081 0.114108 -0.113607
0.60046 5.53791 13.24411 -0.061114 0.003406 0.028466
1.73088 10.02637 1.25873 0.115983 0.055231 -0.057772
3.72581 11.39548 4.07746 0.077794 -0.375685 0.232090
0.92015 12.42891 0.52469 0.075937 -0.024248 0.060672
3.30352 13.75712 5.00777 0.117063 0.060821 0.214681
4.09359 13.40136 2.37822 -0.107585 0.050498 -0.077391
1.71181 12.80741 3.09500 0.095957 -0.015313 0.165174
3.05772 11.10661 6.72287 -0.154886 0.259302 0.156294
1.52859 10.11734 8.66350 0.022307 0.071377 -0.043253
3.89260 11.52093 11.25005 0.070090 0.009959 -0.131509
0.95006 12.45972 7.71336 0.069467 -0.235906 -0.165001
3.29905 13.87928 12.17239 0.038375 -0.166654 -0.051793
4.17558 13.56600 9.59254 0.254592 0.166456 -0.215139
1.79780 12.84325 10.28105 -0.314311 -0.027617 -0.180593
3.04718 11.25172 13.77321 0.051527 0.152754 -0.041701
0.64767 10.45225 13.17839 -0.141571 -0.052998 -0.119949
6.12671 0.40773 1.40926 -0.001829 0.045399 0.022761
8.78405 2.08262 4.11199 0.051981 0.014638 0.124891
5.69142 2.82253 0.55171 0.005206 -0.067248 -0.013964
8.05351 4.47076 4.89083 0.044193 0.209120 0.083611
9.00479 4.14765 2.40429 0.191792 0.105218 -0.150306
6.64518 3.26019 3.02733 0.101987 -0.076056 0.075826
5.37098 0.76651 6.06514 0.143831 -0.065602 0.084145
6.28951 0.46995 8.58796 -0.077148 0.103381 -0.111630
8.59128 1.96175 11.38475 -0.084643 0.065332 -0.071259
5.41561 2.82247 7.81018 -0.169059 -0.212381 0.046522
8.10977 4.37004 12.21473 -0.129009 -0.081466 0.007468
8.97629 4.04799 9.71484 0.094774 0.060852 0.020138
6.57695 3.25940 10.28751 -0.075922 -0.019306 -0.066226
7.75837 1.46850 13.93569 0.064119 -0.038951 -0.098642
5.37969 0.79379 13.20939 -0.327336 -0.009822 -0.112809
6.30104 5.24887 1.32102 0.119302 0.187448 -0.258717
8.97743 6.81820 4.22859 0.073649 0.186200 -0.096770
5.63215 7.64921 0.43373 0.012594 -0.064531 -0.031133
8.15846 9.12595 4.99965 0.093853 -0.181834 0.005032
8.94655 8.77611 2.36803 -0.094208 0.004287 0.057487
7.71509 6.39382 6.63863 -0.054821 0.143480 0.164001
5.31268 5.66782 6.03500 0.045954 -0.005694 -0.061879
6.23599 5.21522 8.54265 -0.026201 -0.158662 0.087894
8.59609 6.75300 11.27137 0.005199 -0.075232 -0.012547
5.69598 7.63873 7.80167 -0.056744 0.222009 0.192912
8.11928 9.14016 12.17968 0.048942 -0.176104 -0.034929
8.95902 8.82304 9.60691 0.087946 -0.004245 -0.026979
6.56961 8.11684 10.29801 0.007661 -0.044456 0.092795
7.76995 6.40903 13.85523 -0.085105 0.186676 -0.052248
5.39229 5.50641 13.21347 -0.125957 -0.060468 -0.102449
6.20604 10.02734 1.33235 -0.047783 0.073794 -0.133756
8.59976 11.43525 4.05484 0.003823 -0.380568 0.104824
5.67594 12.43075 0.41204 -0.002039 -0.118742 -0.184912
8.76822 13.37525 2.21547 -0.058064 -0.012733 -0.107806
6.43331 12.58974 2.96033 -0.019318 -0.103882 0.071536
7.85084 11.24908 6.68640 -0.048039 0.048604 0.158463
6.37481 10.09126 8.58329 -0.051757 -0.032251 0.085456
8.60818 11.52990 11.29311 0.016754 -0.043743 0.020326
5.69335 12.45654 7.70559 0.040523 -0.116754 0.000667
8.01281 13.90319 12.16734 -0.071471 -0.137798 -0.094701
8.98307 13.60994 9.65489 0.128958 -0.002104 -0.000138
6.56904 12.82252 10.25346 -0.124534 -0.092355 -0.139237
7.82015 11.11811 13.89732 -0.009464 0.097614 -0.016093
5.43960 10.41096 13.12246 0.049750 -0.000196 -0.053758
10.82728 0.52104 1.35251 -0.113908 -0.067241 0.096672
13.49325 2.05584 4.02410 0.096836 -0.364658 0.081063
12.87721 4.46028 4.84947 0.043607 0.054584 -0.012298
13.77576 4.05600 2.31360 -0.071849 0.038505 0.030099
11.38577 3.34677 2.98316 0.005734 -0.203318 0.111159
10.22136 0.89930 6.05305 -0.374680 -0.109775 -0.129530
11.06329 0.48385 8.61199 0.149997 0.376167 -0.194344
13.40880 1.81388 11.32557 -0.069673 -0.149809 0.170762
10.36508 2.87945 7.86717 0.111752 -0.231841 -0.055925
12.93244 4.18288 12.26110 -0.013633 -0.036799 0.091955
13.77524 3.79377 9.62416 0.020961 0.019781 -0.046145
11.37437 3.25781 10.35899 -0.179503 -0.036646 -0.043337
12.57855 1.43021 13.90773 -0.227480 -0.053024 0.170777
10.16283 0.71911 13.10480 0.037388 -0.067091 0.051358
11.06781 5.45020 1.36725 0.019827 0.137288 0.079192
13.44275 6.90555 4.19156 -0.126508 0.158787 0.086061
10.51183 7.78267 0.39661 0.037240 -0.124014 0.000682
12.52958 9.27195 4.92579 0.060041 0.215141 -0.021272
11.30519 7.99599 2.97376 0.131245 -0.092014 0.048354
12.52306 6.37156 6.70523 -0.159423 0.065666 0.102772
10.13053 5.54867 6.17386 0.021647 -0.243574 0.104908
11.09354 5.28219 8.65571 0.033575 -0.138678 0.227288
10.48952 7.66722 7.77880 -0.118836 0.230542 0.144160
13.00793 9.07230 12.17267 -0.034134 -0.104445 -0.052902
13.73234 8.90062 9.54638 0.141057 0.155602 -0.050273
11.34518 8.13019 10.31314 0.161058 -0.030038 0.219300
12.58606 6.35938 13.80812 0.243430 0.076281 -0.076168
10.18233 5.75549 13.14437 -0.324001 -0.117357 -0.213321
10.95273 10.12080 1.28287 -0.094852 -0.014693 0.093353
13.57772 11.64685 4.22859 0.034516 -0.032307 0.208431
10.53842 12.52885 0.34386 -0.061081 0.103811 0.028222
12.85473 14.06845 4.89862 0.060834 0.088628 0.090112
13.73060 13.53638 2.35785 -0.071891 0.109206 0.030331
12.53273 11.25195 6.71017 0.373851 0.145273 -0.110062
10.19095 10.51604 5.99088 0.028466 -0.021284 0.075150
11.04908 10.09590 8.55481 -0.193853 -0.220474 0.156982
13.44969 11.46348 11.27475 -0.037718 0.083035 -0.104078
10.46071 12.49118 7.76068 -0.115136 0.330595 0.216341
12.94392 13.81654 12.20219 0.059681 -0.218588 -0.106411
13.77507 13.53225 9.61551 0.157785 0.025313 -0.204053
11.38767 12.83406 10.29607 -0.054563 -0.124713 0.041594
12.60711 11.09634 13.84654 0.132559 0.069278 -0.036305
10.21414 10.47591 13.08393 -0.159350 -0.169277 -0.292859
3.99228 1.76087 3.84320 0.097761 -0.107225 0.128680
4.04736 6.62307 11.06241 -0.082655 0.020494 -0.019435
0.60478 10.07399 6.00982 -0.277274 0.147187 -0.196881
7.79698 2.07955 6.78258 -0.186851 -0.098272 0.042582
6.54901 7.68915 3.13137 0.031123 -0.161034 -0.035295
7.94778 13.95622 4.93256 0.696119 0.404505 -0.389447
5.50118 10.10416 5.90361 -0.060705 0.148814 -0.038861
10.36934 3.05969 0.20790 -0.017077 -0.046610 -0.151890
12.68327 1.98137 6.73265 -0.185500 -0.005090 0.084045
13.71163 9.14897 2.31748 -0.126508 0.126373 0.017086
13.59164 6.55761 11.03166 -0.156345 0.005817 0.056172
11.23233 12.58426 3.09623 0.050851 -0.154158 0.028168
3.57382 1.13438 3.04335 0.045478 0.084717 -0.009724
3.75153 5.98182 10.22191 -0.039363 0.111180 0.030694
0.46452 9.08199 6.44270 0.060212 -0.253460 -0.075367
7.66191 3.08456 6.37316 -0.099469 0.164385 0.183080
6.69019 6.68115 2.69922 -0.017097 0.073752 0.184814
7.81068 0.26964 4.05603 0.086726 0.158109 -0.344347
5.47191 9.08105 6.29651 0.008853 -0.143050 -0.120755
10.79004 3.66636 13.77315 0.014980 -0.112278 0.040378
12.49874 2.99568 6.34762 0.025849 0.015239 0.033598
13.84506 10.17460 2.70648 0.011955 -0.073231 -0.160381
13.17970 5.92077 10.24053 -0.005674 0.062314 -0.081179
11.32307 11.55227 2.71835 0.006103 -0.000763 0.177441
5.07572 1.84018 3.66065 -0.069698 -0.077111 -0.029576
5.13073 6.76879 10.96948 0.050849 -0.052599 -0.042083
1.22457 9.93406 5.11511 -0.129207 0.010543 0.081740
8.45244 2.17144 7.65010 -0.153011 0.061365 0.160323
5.88925 7.53545 3.99325 0.033318 0.047936 -0.010759
9.05204 13.71719 4.90453 0.282136 0.048005 -0.352638
6.11226 10.06385 4.99737 -0.011965 0.107921 -0.007636
9.28910 2.98770 0.01020 0.013956 0.082734 0.044590
13.34970 2.12286 7.58807 -0.023954 -0.107902 0.004794
13.06566 9.25177 1.43631 0.027876 0.017025 0.021729
0.28729 6.65140 10.84925 0.114035 -0.066686 -0.060853
10.57363 12.49247 3.96191 0.040254 0.058905 0.153314
-----------------------------------------------------------------------------------
total drift: 0.001836 -0.011132 -0.012704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1789.4859695432 eV
energy without entropy= -1789.4975653675 energy(sigma->0) = -1789.48983482
d Force = 0.4033426E-01[-0.135E-02, 0.820E-01] d Energy = 0.4037797E-01-0.437E-04
d Force =-0.2450035E+02[-0.245E+02,-0.245E+02] d Ewald =-0.2450050E+02 0.151E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1158273E+00 (-0.4992289E+01)
number of electron 1152.0000043 magnetization
augmentation part 77.3192470 magnetization
free energy = -0.178960179880E+04 energy without entropy= -0.178961339467E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.9588366E-01 (-0.1144622E+00)
number of electron 1152.0000045 magnetization
augmentation part 77.3163600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
0.9160
free energy = -0.178969768246E+04 energy without entropy= -0.178970927834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1145963E-01 (-0.2407667E-02)
number of electron 1152.0000044 magnetization
augmentation part 77.3122466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
1.0158 1.9313
free energy = -0.178968622283E+04 energy without entropy= -0.178969781874E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4714655E-02 (-0.2307118E-02)
number of electron 1152.0000044 magnetization
augmentation part 77.3119483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
1.9829 0.9740 0.8339
free energy = -0.178968150818E+04 energy without entropy= -0.178969310412E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2611751E-03 (-0.6899899E-03)
number of electron 1152.0000044 magnetization
augmentation part 77.3117963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
2.0981 0.8330 0.8330 0.6810
free energy = -0.178968176935E+04 energy without entropy= -0.178969336528E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.9903942E-04 (-0.1005347E-03)
number of electron 1152.0000044 magnetization
augmentation part 77.3113602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
2.1503 1.2064 1.0819 0.8209 0.8209
free energy = -0.178968167031E+04 energy without entropy= -0.178969326623E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.8245643E-04 (-0.9182765E-05)
number of electron 1152.0000044 magnetization
augmentation part 77.3115307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
2.6667 1.5621 1.2685 0.8523 0.8336 0.8336
free energy = -0.178968158786E+04 energy without entropy= -0.178969318377E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.4863295E-04 (-0.7529298E-05)
number of electron 1152.0000044 magnetization
augmentation part 77.3115337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
2.7050 1.9077 1.9077 1.0125 0.9043 0.8314 0.8314
free energy = -0.178968153922E+04 energy without entropy= -0.178969313514E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.7449707E-05 (-0.8133067E-05)
number of electron 1152.0000044 magnetization
augmentation part 77.3115337 magnetization
free energy = -0.178968153177E+04 energy without entropy= -0.178969312769E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0612 2 -86.4451 3 -86.9200 4 -86.5206 5 -86.9821
6 -87.0626 7 -87.2321 8 -87.0167 9 -86.7937 10 -87.1185
11 -86.4089 12 -86.9244 13 -87.2345 14 -86.5009 15 -86.9492
16 -86.4958 17 -86.9291 18 -86.4418 19 -86.9854 20 -86.9449
21 -86.4171 22 -86.8743 23 -86.9671 24 -86.9511 25 -87.1903
26 -86.4553 27 -87.1309 28 -87.0416 29 -86.3353 30 -87.0309
31 -87.0641 32 -87.1448 33 -86.9872 34 -87.0647 35 -86.6399
36 -86.5628 37 -87.2404 38 -87.1183 39 -87.0522 40 -87.0486
41 -87.0071 42 -86.9592 43 -87.0811 44 -86.8103 45 -86.5334
46 -86.9999 47 -86.8400 48 -86.9450 49 -86.4589 50 -86.5046
51 -86.5218 52 -86.9713 53 -86.5044 54 -86.9759 55 -87.0757
56 -87.1223 57 -86.9964 58 -87.1655 59 -87.0484 60 -86.5083
61 -87.1544 62 -86.5557 63 -87.0343 64 -86.5210 65 -87.0151
66 -86.2953 67 -86.4698 68 -86.3774 69 -86.9003 70 -86.9796
71 -86.9541 72 -86.9760 73 -73.0421 74 -73.0046 75 -72.9732
76 -72.9194 77 -72.8986 78 -72.7665 79 -72.8461 80 -72.9596
81 -73.0634 82 -73.1121 83 -72.8891 84 -73.0371 85 -73.1101
86 -73.0523 87 -73.0151 88 -72.8354 89 -73.0555 90 -72.8185
91 -72.8301 92 -72.8224 93 -72.8072 94 -73.1407 95 -73.1355
96 -73.2412 97 -73.1356 98 -72.8480 99 -72.8257 100 -72.9574
101 -72.7869 102 -72.7743 103 -72.7607 104 -72.8467 105 -73.0048
106 -72.8267 107 -73.0582 108 -72.9268 109 -72.7650 110 -72.7457
111 -72.8796 112 -72.8457 113 -72.9786 114 -72.8773 115 -72.9406
116 -72.8806 117 -72.9378 118 -73.1594 119 -72.8616 120 -73.0991
121 -73.1281 122 -72.8911 123 -73.1094 124 -72.6806 125 -72.7670
126 -73.0782 127 -72.7218 128 -73.1000 129 -73.0642 130 -73.1161
131 -73.1136 132 -73.0606 133 -73.0902 134 -72.8552 135 -72.8910
136 -72.9581 137 -72.9939 138 -73.1415 139 -73.1188 140 -73.1878
141 -73.0739 142 -73.1691 143 -73.0211 144 -73.0318 145 -73.0658
146 -73.0483 147 -72.8816 148 -72.9296 149 -72.9786 150 -72.9945
151 -72.6871 152 -72.9836 153 -72.8438 154 -72.8449 155 -73.0004
156 -72.7965 157 -72.9282 158 -72.9791 159 -72.8686 160 -73.0090
161 -72.9221 162 -72.7708 163 -72.8311 164 -73.1177 165 -72.9186
166 -72.8775 167 -72.8090 168 -72.9454 169 -73.0316 170 -72.9254
171 -72.9842 172 -73.1700 173 -73.0550 174 -72.9047 175 -72.7500
176 -72.8737 177 -72.9776 178 -73.0129 179 -72.6189 180 -72.8111
181 -73.1533 182 -73.1147 183 -73.1801 184 -73.1094 185 -72.9003
186 -72.8124 187 -72.9528 188 -72.9467 189 -73.0818 190 -73.1235
191 -72.7155 192 -72.8118 193 -72.7568 194 -72.8584 195 -72.7602
196 -72.9316 197 -73.0037 198 -72.9463 199 -72.9294 200 -72.9339
201 -72.9752 202 -72.9244 203 -73.0008 204 -72.9619 205 -50.0376
206 -49.9812 207 -49.8671 208 -49.8756 209 -50.1147 210 -50.3816
211 -50.0876 212 -50.0406 213 -50.0509 214 -50.0431 215 -50.0759
216 -49.9553 217 -34.3573 218 -34.3411 219 -34.3145 220 -34.3272
221 -34.4932 222 -35.6198 223 -34.5118 224 -34.3538 225 -34.4343
226 -34.3807 227 -34.4307 228 -34.3724 229 -34.4031 230 -34.3915
231 -34.2804 232 -34.3532 233 -34.4590 234 -35.4313 235 -34.5106
236 -34.3925 237 -34.4448 238 -34.4286 239 -34.4355 240 -34.3935
E-fermi : 1.8301 XC(G=0): -8.8645 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7809 2.00000
2 -18.6278 2.00000
3 -18.6070 2.00000
4 -18.5454 2.00000
5 -18.5348 2.00000
6 -18.4975 2.00000
7 -18.4764 2.00000
8 -18.4274 2.00000
9 -18.3969 2.00000
10 -18.3851 2.00000
11 -18.3670 2.00000
12 -18.3511 2.00000
13 -18.3413 2.00000
14 -18.3108 2.00000
15 -18.2839 2.00000
16 -18.2614 2.00000
17 -18.2460 2.00000
18 -18.1919 2.00000
19 -18.1824 2.00000
20 -18.1447 2.00000
21 -18.1219 2.00000
22 -18.0892 2.00000
23 -18.0846 2.00000
24 -18.0819 2.00000
25 -18.0325 2.00000
26 -18.0155 2.00000
27 -18.0092 2.00000
28 -17.9075 2.00000
29 -17.8928 2.00000
30 -17.8615 2.00000
31 -17.8462 2.00000
32 -17.8249 2.00000
33 -17.7978 2.00000
34 -17.7730 2.00000
35 -17.7530 2.00000
36 -17.7275 2.00000
37 -17.6825 2.00000
38 -17.6333 2.00000
39 -17.6175 2.00000
40 -17.5806 2.00000
41 -17.5459 2.00000
42 -17.5435 2.00000
43 -17.5045 2.00000
44 -17.4797 2.00000
45 -17.4470 2.00000
46 -17.3922 2.00000
47 -17.3865 2.00000
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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
18.830 26.275 0.000 0.001 0.001 0.000 0.002 0.002
26.275 36.667 0.000 0.001 0.001 0.000 0.003 0.003
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total augmentation occupancy for first ion, spin component: 1
13.631 -7.244 0.125 -0.029 0.102 -0.048 0.014 -0.040
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14116.90704-13995.23816-12742.60293 134.67389 115.91299 -159.24286
Hartree 8803.56777 8919.12249 8875.16572 51.50832 43.14952 -66.81959
E(xc) -5289.74839 -5289.02455 -5288.16555 0.59917 0.18523 -0.23946
Local -11494.37171-11721.86843-12774.04331 -168.68188 -150.07962 216.89402
n-local -1042.23414 -1053.09994 -980.76468 -2.93175 2.51115 -1.45356
augment 556.09607 556.91710 541.31794 -0.27500 -0.29497 0.93219
Kinetic 21104.35039 21092.26414 20804.93147 -13.02252 -11.43698 14.78444
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 57.9525126 46.2722136 -26.9617815 1.8702267 -0.0526794 4.8551775
in kB 31.2252694 24.9318325 -14.5272198 1.0076928 -0.0283841 2.6160078
external PRESSURE = 13.8766274 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.388E+02 -.394E+01 0.141E+01 -.442E+02 0.372E+01 -.235E+01 0.537E+01 0.280E+00 0.942E+00 0.141E-03 -.153E-03 0.255E-03
-.142E+02 -.180E+01 -.308E+02 0.174E+02 0.247E+01 0.350E+02 -.326E+01 -.778E+00 -.428E+01 -.111E-03 0.407E-03 0.313E-05
0.144E+02 -.157E+01 0.344E+02 -.175E+02 0.216E+01 -.388E+02 0.312E+01 -.545E+00 0.441E+01 0.262E-03 -.245E-03 0.404E-03
-.408E+02 0.513E+01 0.313E+01 0.464E+02 -.476E+01 -.410E+01 -.544E+01 -.404E+00 0.889E+00 -.154E-03 -.448E-03 0.853E-04
0.154E+02 -.488E+01 -.388E+02 -.185E+02 0.440E+01 0.431E+02 0.318E+01 0.524E+00 -.430E+01 -.438E-04 -.598E-04 -.329E-03
-----------------------------------------------------------------------------------------------
-.785E+01 0.669E+01 0.464E+02 -.622E-12 0.718E-12 0.136E-11 0.778E+01 -.668E+01 -.465E+02 0.387E-02 -.147E-02 0.601E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47454 1.40398 0.06870 -0.022503 0.068909 -0.113664
3.87974 0.85113 5.42318 0.000500 0.096743 0.054960
0.92280 3.85223 1.81074 0.045503 0.202486 0.056224
3.32027 3.42053 3.58278 0.112323 -0.256930 0.105522
1.49646 1.37502 7.19580 0.168711 0.046166 -0.058388
3.86178 0.93526 12.64834 -0.027557 -0.090587 -0.017334
0.92810 3.74229 9.06739 -0.151580 -0.171927 0.201658
3.28830 3.31436 10.91652 -0.024344 -0.044557 -0.115135
1.49988 6.20536 0.03618 0.013071 -0.006112 -0.170817
3.79372 5.74458 5.46333 0.120421 0.021764 -0.035958
0.97063 8.66053 1.73034 -0.114742 -0.146392 0.262723
3.21744 8.13717 3.61260 0.104365 -0.071514 -0.110589
1.41387 6.18718 7.31492 -0.019180 0.270321 -0.013189
3.87871 5.69165 12.61685 -0.089575 0.110472 0.076246
0.90021 8.69961 9.08720 0.124474 0.064667 0.061809
3.33281 8.26494 10.78953 0.097920 -0.139376 -0.060921
1.56650 11.03464 0.00523 0.113561 -0.004343 -0.154098
3.80729 10.47343 5.42492 0.055930 0.074892 -0.082230
0.87303 13.38570 1.83624 0.085835 -0.030463 0.068476
3.23466 12.86107 3.65559 -0.069930 0.030767 0.020196
1.52846 10.99046 7.28243 -0.140785 -0.143831 -0.044507
3.92460 10.59621 12.57524 0.030728 0.070370 0.031148
0.90829 13.39235 9.03332 0.032813 -0.084204 -0.102382
3.31160 12.97045 10.82439 0.107233 -0.087385 -0.212022
6.22375 1.35980 0.09213 0.131612 0.029473 -0.085358
8.68091 1.17225 5.51438 -0.078852 0.005167 0.156909
5.70708 3.83806 1.82128 0.091855 -0.018294 -0.001992
8.15873 3.48525 3.60761 -0.142936 0.020515 -0.177607
6.16811 1.46551 7.30119 0.128210 0.066294 -0.019865
8.61999 0.93719 12.64515 0.019295 -0.201520 0.083406
5.63388 3.80084 9.07507 -0.250222 -0.053689 0.032397
8.06684 3.41534 10.90288 0.027071 -0.015526 -0.108447
6.24562 6.21097 0.00601 0.003740 -0.010930 -0.031764
8.70283 5.83462 5.47897 0.010594 -0.093455 0.022327
5.64625 8.56257 1.79577 -0.120749 0.013472 0.162799
8.20454 8.15338 3.68828 -0.080168 -0.022337 -0.036418
6.22580 6.20861 7.25799 0.021431 0.173733 0.132363
8.64625 5.84368 12.61555 0.056601 0.050714 0.017667
5.70226 8.70129 9.05034 0.054130 0.068649 0.137049
8.09023 8.23060 10.84257 -0.038180 -0.104464 -0.211036
6.27581 10.97290 0.00888 -0.027612 -0.017463 0.024114
8.67077 10.59002 5.45118 0.250263 0.049693 0.031882
5.58947 13.29560 1.77148 -0.028174 -0.157928 0.048835
7.92604 12.80568 3.52903 0.032170 -0.202819 0.152041
6.33071 11.02754 7.24334 0.039282 0.163746 -0.041598
8.66606 10.59378 12.61202 -0.009327 -0.026583 0.062797
5.69304 13.41140 9.01990 -0.047701 -0.019379 -0.105649
8.06450 12.97842 10.83343 -0.152514 0.113152 -0.086195
11.00090 1.37316 -0.02197 -0.168790 0.053190 -0.000611
13.50583 1.10512 5.36000 0.030480 0.051891 0.099433
10.50657 3.97893 1.77008 -0.048747 -0.145615 0.152878
12.89808 3.47810 3.54665 0.172307 -0.026574 -0.073622
11.05270 1.48782 7.32654 0.120685 0.009048 -0.239470
13.46258 0.89100 12.66614 -0.120148 -0.065864 0.110756
10.47918 3.85610 9.14213 0.041525 -0.038531 0.221040
12.90191 3.28395 10.90621 -0.154308 -0.180456 -0.076258
11.07623 6.31838 -0.00129 -0.007159 0.122366 -0.098755
13.40868 5.87188 5.43931 0.062281 0.096500 -0.195735
10.43693 8.65110 1.76539 0.180113 -0.092309 -0.030559
12.76575 8.29491 3.63990 0.055151 0.080527 -0.161750
11.03834 6.21488 7.33525 0.030820 0.058978 -0.018861
13.47923 5.68186 12.62290 0.153065 0.050436 0.039889
10.47810 8.67062 9.06029 -0.009438 0.038313 0.038940
12.90766 8.22088 10.78943 0.125848 -0.101659 -0.163245
11.05873 11.05449 14.33262 -0.073209 -0.011838 -0.143003
13.34866 10.59731 5.45626 0.110616 -0.110119 0.316795
10.33370 13.38787 1.73500 -0.051822 -0.054426 0.171576
12.89725 13.01083 3.66284 -0.260991 0.154457 -0.068474
11.03653 11.07217 7.26411 -0.012088 0.053519 -0.157551
13.51126 10.54527 12.61237 -0.011572 0.058391 0.077626
10.49342 13.43537 9.08036 0.011698 -0.056179 0.104982
12.91199 12.92758 10.84213 -0.211089 -0.064610 -0.056552
1.45550 0.44673 1.37744 0.039267 0.080923 0.036313
0.92802 2.85226 0.53395 0.081066 0.039639 -0.022290
3.34862 4.27469 4.96959 -0.039670 0.006130 0.077019
4.21192 4.10387 2.38619 0.036449 0.187259 -0.090224
1.78310 3.31316 3.07481 -0.172990 -0.030182 -0.096043
3.00682 1.47556 6.65341 0.154913 -0.023718 -0.104545
0.64542 0.83938 5.91322 0.071857 0.001110 0.029596
1.41060 0.46761 8.53816 -0.041126 0.050488 -0.033478
3.87175 1.86177 11.31363 -0.058695 0.037474 0.025484
1.03529 2.84867 7.72023 -0.015813 0.085022 -0.079991
3.28087 4.21901 12.25492 -0.112221 -0.104530 0.180618
4.15424 3.98171 9.71729 0.003728 0.144830 0.061952
1.78110 3.19130 10.33364 -0.094661 -0.025022 -0.118114
2.98769 1.53585 13.87964 0.096680 -0.035307 0.002944
0.60455 0.82495 13.20757 0.075099 -0.053560 0.027260
1.52674 5.28708 1.36901 -0.022429 -0.102330 -0.005397
3.75842 6.70091 4.14873 -0.036617 -0.102490 0.074213
0.93499 7.66318 0.44526 -0.074344 0.005630 -0.038337
3.13163 9.06145 4.94260 0.004073 -0.043766 -0.023739
4.13441 8.72627 2.40088 -0.067324 0.037000 0.101232
1.73831 7.97592 2.99930 -0.145474 -0.068423 -0.133434
2.91605 6.26644 6.72336 0.148642 0.089361 0.037421
0.51588 5.68234 6.06095 0.031725 -0.078884 0.020590
1.37673 5.23482 8.62895 -0.003759 0.045370 0.041966
0.94407 7.65020 7.83872 0.017840 -0.083184 -0.072508
3.38171 9.13393 12.16202 -0.071925 -0.048574 -0.021680
4.17453 8.94915 9.54432 0.003451 0.060239 0.084333
1.77287 8.13768 10.33727 -0.148327 -0.053314 0.011313
2.99844 6.34319 13.82496 0.198017 0.071695 -0.139475
0.59691 5.53964 13.24507 0.002192 0.015638 0.080987
1.73413 10.02144 1.25527 0.092625 0.035554 -0.050612
3.72665 11.39150 4.07657 0.009949 -0.143537 0.121289
0.92021 12.42503 0.52886 0.102766 -0.024098 0.064021
3.31592 13.75654 5.01150 0.041067 -0.170427 -0.048133
4.09006 13.39844 2.37540 -0.089069 0.113567 -0.159669
1.71456 12.81088 3.10166 -0.149625 0.030903 -0.013979
3.05700 11.10347 6.72714 0.081826 0.177212 -0.090337
1.53864 10.11782 8.66537 -0.018825 0.026322 -0.047285
3.89446 11.52030 11.24443 0.034590 0.007606 -0.071780
0.95940 12.45400 7.70759 0.004506 -0.024519 -0.000731
3.29977 13.87543 12.17137 0.111790 0.075676 0.064843
4.18181 13.56716 9.58580 -0.160207 0.093972 0.101606
1.79531 12.84583 10.27818 -0.177387 -0.044047 -0.083771
3.04677 11.25604 13.76731 0.012791 0.142326 0.003420
0.64228 10.45746 13.17872 0.129505 -0.053866 0.026485
6.12508 0.40591 1.40763 -0.014977 -0.005360 0.048407
8.78452 2.08398 4.12091 0.003321 0.104349 0.082639
5.69645 2.82137 0.55353 0.003801 -0.008563 0.019893
8.05271 4.47381 4.89210 -0.050813 0.034569 -0.030673
9.01026 4.14449 2.40357 -0.085287 0.004906 0.098063
6.64632 3.25940 3.02823 -0.002893 -0.027623 -0.001547
5.37607 0.76833 6.06330 0.124358 -0.005989 0.086622
6.29307 0.46885 8.58613 -0.085889 -0.000432 -0.027844
8.58647 1.96196 11.38792 -0.068864 0.060572 -0.092452
5.40202 2.81441 7.81950 -0.178515 -0.022454 0.149960
8.10659 4.36878 12.21481 -0.095472 -0.033362 0.065028
8.98043 4.05045 9.71716 -0.142561 -0.001190 0.145150
6.57674 3.26401 10.28542 -0.029695 -0.063626 -0.019031
7.75883 1.46181 13.93693 0.067451 0.029499 -0.021559
5.37401 0.79936 13.20788 0.092540 0.004238 0.106402
6.30706 5.25108 1.31582 0.095364 0.004866 -0.006573
8.98102 6.82313 4.23530 0.035627 0.098035 -0.022575
5.62820 7.64559 0.43323 -0.017448 0.035004 0.041178
8.15723 9.12554 5.00088 0.094438 -0.109563 0.110842
8.94393 8.76929 2.36676 -0.102130 0.036738 0.057188
7.71147 6.39169 6.63833 0.063087 0.175573 0.118383
5.31056 5.67594 6.03423 0.117089 0.002267 -0.055891
6.23321 5.21099 8.54041 -0.003429 0.045113 -0.098093
8.59614 6.75232 11.26946 -0.011795 -0.122583 0.093719
5.69736 7.64450 7.80774 -0.020328 -0.044030 -0.033864
8.12071 9.13576 12.17705 0.054035 -0.027376 0.075748
8.96064 8.81625 9.60473 -0.080457 0.008663 0.054153
6.56753 8.12157 10.30330 -0.187637 -0.039426 -0.047899
7.76542 6.41253 13.85421 0.043445 0.143047 -0.124608
5.38920 5.50610 13.21206 0.055535 0.004760 0.087930
6.19838 10.02726 1.32800 -0.085319 -0.203442 0.050573
8.59900 11.42525 4.05795 -0.093148 -0.126448 -0.107562
5.67270 12.42653 0.40688 -0.031696 0.091693 0.055632
8.76551 13.36644 2.22221 -0.132730 -0.030166 -0.114411
6.43021 12.58353 2.96321 -0.136084 -0.037253 -0.004936
7.85452 11.24547 6.69080 0.074444 0.050611 0.047394
6.38249 10.08885 8.58447 -0.067685 0.060234 -0.057871
8.60365 11.52990 11.29247 0.014419 -0.117651 0.043467
5.69807 12.45631 7.70524 0.082464 -0.229107 -0.066702
8.00646 13.90254 12.16434 0.000027 0.004276 -0.078547
8.98886 13.60738 9.65417 -0.141384 0.009125 0.105178
6.56655 12.82299 10.24848 0.054286 -0.173672 0.039724
7.81767 11.11287 13.89897 0.048355 0.104008 -0.040459
5.43982 10.41207 13.11803 0.109211 -0.013498 -0.015983
10.80938 0.52007 1.35482 -0.093649 -0.041438 0.065097
13.49971 2.05212 4.02227 0.040574 -0.053643 -0.059695
12.88063 4.46214 4.84431 0.027664 0.052809 0.088517
13.77663 4.05441 2.30982 -0.053541 0.087461 0.065921
11.39165 3.34571 2.98801 -0.169200 -0.096690 -0.112632
10.21088 0.90541 6.04867 -0.033078 -0.040985 0.208087
11.06999 0.48574 8.60540 0.042546 0.074582 0.023982
13.40286 1.80883 11.32779 -0.067992 -0.001349 0.010229
10.36629 2.87127 7.86931 -0.026475 0.097208 0.105044
12.93903 4.18156 12.26120 -0.038924 -0.136887 0.006589
13.77580 3.78942 9.62499 0.078678 0.021015 -0.115426
11.37566 3.26067 10.35866 -0.124484 -0.076521 -0.000822
12.56742 1.42174 13.91111 0.039167 -0.088771 -0.014020
10.15956 0.71678 13.10200 0.070274 -0.065946 0.065326
11.06428 5.45149 1.36739 0.033044 0.161245 0.047937
13.43652 6.91372 4.19555 -0.093877 0.087182 0.112179
10.51354 7.78228 0.39218 -0.041164 0.091242 0.114035
12.52155 9.28213 4.92120 0.049301 0.119752 -0.088503
11.30747 7.99384 2.97355 -0.105174 0.006580 -0.210020
12.51938 6.36781 6.70430 0.070581 0.057692 -0.033852
10.12656 5.53732 6.18214 0.043736 -0.170992 0.134599
11.09748 5.27697 8.65968 0.045102 -0.014513 0.079390
10.49004 7.66913 7.78142 -0.028747 -0.107280 -0.073199
13.01469 9.07203 12.17120 -0.029301 -0.106588 0.001349
13.73893 8.90585 9.54155 -0.099816 0.112830 0.118736
11.35192 8.13693 10.31501 -0.005101 0.005078 0.041002
12.58376 6.36059 13.80451 0.117912 0.054295 -0.047638
10.17622 5.75398 13.14456 -0.024727 -0.123111 -0.048041
10.94212 10.12267 1.28713 -0.043336 0.009773 0.110922
13.58343 11.64886 4.23831 0.056854 0.075732 0.007759
10.53079 12.52844 0.34856 -0.019559 0.060303 0.038954
12.85534 14.07089 4.89861 0.129307 0.130579 0.046444
13.72888 13.53009 2.35510 -0.008121 0.123035 -0.002886
12.54168 11.25354 6.71514 0.204996 0.121123 -0.090495
10.19645 10.52165 5.98411 -0.009459 -0.023136 0.082769
11.04511 10.09325 8.55239 -0.175366 -0.041666 0.020677
13.44768 11.46365 11.27419 -0.001925 -0.095680 0.040374
10.46372 12.49699 7.76202 -0.076787 0.018979 -0.040553
12.94762 13.81240 12.20059 0.102028 -0.055450 -0.011224
13.77932 13.52566 9.60899 -0.031274 0.001473 -0.049727
11.38700 12.83683 10.29521 -0.019692 -0.110707 0.030082
12.60328 11.09090 13.84758 0.072862 0.076945 0.041246
10.20810 10.47650 13.07942 0.145615 -0.065950 0.032840
3.99781 1.76200 3.84439 -0.056086 -0.031153 0.067994
4.04719 6.62554 11.06102 -0.141621 -0.031527 0.057887
0.59826 10.07286 6.00967 -0.140680 0.013828 -0.172799
7.78904 2.08190 6.78830 -0.143870 0.028719 0.172203
6.55226 7.68661 3.12931 0.017502 0.086404 0.216315
7.97468 13.96622 4.91700 0.577934 0.323829 -0.465331
5.49877 10.10852 5.90390 -0.016007 0.087916 -0.189674
10.36824 3.05683 0.20716 0.017872 -0.071491 -0.047051
12.67891 1.97922 6.73034 -0.069793 0.009420 0.214323
13.71119 9.15111 2.31886 -0.023067 -0.060253 -0.117782
13.59224 6.55978 11.03016 -0.124799 0.004107 0.074390
11.23646 12.58271 3.09728 -0.003929 0.030458 0.294073
3.57361 1.14529 3.04268 0.028641 0.017127 -0.053377
3.74840 5.99083 10.21992 -0.062802 0.048693 -0.022131
0.45856 9.07386 6.43193 0.081248 -0.177112 -0.083010
7.64544 3.09019 6.39028 -0.058727 0.153103 0.148133
6.70299 6.68392 2.71453 -0.014900 -0.200886 0.054190
7.83652 0.27216 4.03490 0.063086 0.153972 -0.302613
5.46317 9.08141 6.28266 0.056594 -0.166442 -0.072437
10.79329 3.65432 13.77350 0.054627 -0.016580 -0.056147
12.48904 2.99448 6.35863 0.051101 0.092293 -0.011913
13.85844 10.17145 2.69416 -0.006732 0.148818 -0.059330
13.17819 5.93086 10.23670 -0.037263 -0.001385 -0.118839
11.33451 11.55414 2.73446 -0.033129 -0.209283 0.083547
5.07692 1.83093 3.66551 0.093603 -0.041762 -0.079648
5.12880 6.76000 10.97138 0.155096 -0.011841 -0.066154
1.20845 9.93967 5.10670 -0.092131 0.007023 0.108047
8.43581 2.17186 7.66498 -0.148278 0.054289 0.087136
5.90131 7.54470 4.00145 0.011602 0.023985 -0.063758
9.07834 13.73884 4.87055 0.299609 0.010598 -0.323833
6.10202 10.07416 4.98978 -0.014216 0.099755 0.044578
9.28888 2.99713 0.01773 -0.069993 0.059164 -0.003832
13.34063 2.11377 7.59471 -0.062020 -0.105099 -0.080493
13.07647 9.24627 1.43097 -0.046691 0.045910 -0.009812
0.28891 6.64159 10.85216 0.135995 -0.034261 -0.080592
10.58544 12.50144 3.97614 0.111526 0.043962 0.016980
-----------------------------------------------------------------------------------
total drift: -0.062625 0.003991 -0.027805
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1789.6815317728 eV
energy without entropy= -1789.6931276872 energy(sigma->0) = -1789.68539708
d Force = 0.1951525E+00[ 0.842E-01, 0.306E+00] d Energy = 0.1955622E+00-0.410E-03
d Force =-0.1358869E+02[-0.138E+02,-0.134E+02] d Ewald =-0.1358902E+02 0.329E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.195562 1 .order -0.195152 -0.306072 -0.084233
(g-gl).g = 0.729E+00 g.g = 0.754E+00 gl.gl = 0.121E+01
g(Force) = 0.754E+00 g(Stress)= 0.000E+00 ortho =-0.685E-02
gamma = 0.60195
trial = 0.40805
opt step = 0.56299 (harmonic = 0.56299) maximal distance =0.03710904
next E = -1789.697114 (d E = -0.21114)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.4662685E-02 (-0.7199890E+00)
number of electron 1152.0000032 magnetization
augmentation part 77.3202955 magnetization
free energy = -0.178968620191E+04 energy without entropy= -0.178969779790E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1377369E-01 (-0.1646469E-01)
number of electron 1152.0000033 magnetization
augmentation part 77.3174830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
0.9146
free energy = -0.178969997560E+04 energy without entropy= -0.178971157160E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1666017E-02 (-0.3437778E-03)
number of electron 1152.0000033 magnetization
augmentation part 77.3172432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
1.0192 1.9264
free energy = -0.178969830958E+04 energy without entropy= -0.178970990561E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6955455E-03 (-0.3297137E-03)
number of electron 1152.0000033 magnetization
augmentation part 77.3178697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
1.9760 0.9787 0.8553
free energy = -0.178969761404E+04 energy without entropy= -0.178970921010E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3988655E-04 (-0.1027410E-03)
number of electron 1152.0000032 magnetization
augmentation part 77.3176089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
2.0976 0.8679 0.8679 0.6309
free energy = -0.178969765392E+04 energy without entropy= -0.178970924997E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1449823E-04 (-0.1445701E-04)
number of electron 1152.0000032 magnetization
augmentation part 77.3174505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.1543 1.2347 1.0665 0.8186 0.8186
free energy = -0.178969763942E+04 energy without entropy= -0.178970923547E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1317187E-04 (-0.1164577E-05)
number of electron 1152.0000032 magnetization
augmentation part 77.3174186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
2.6777 1.6601 1.2062 0.8500 0.8392 0.8392
free energy = -0.178969762625E+04 energy without entropy= -0.178970922229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.8122515E-05 (-0.1399680E-05)
number of electron 1152.0000032 magnetization
augmentation part 77.3174186 magnetization
free energy = -0.178969761813E+04 energy without entropy= -0.178970921417E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 1.8066 XC(G=0): -8.8641 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14101.13916-14002.08101-12746.24589 132.15570 117.52306 -160.45414
Hartree 8807.10544 8917.75438 8877.38359 51.35885 43.84724 -65.65889
E(xc) -5290.01170 -5289.21042 -5288.30091 0.60258 0.18440 -0.22968
Local -11512.48321-11714.23141-12773.18210 -166.31852 -152.22390 216.49771
n-local -1040.81059 -1053.55295 -981.62392 -3.15485 2.54492 -1.66041
augment 556.00275 556.97478 541.37331 -0.25654 -0.29769 0.95632
Kinetic 21104.58872 21094.02771 20805.86626 -12.62312 -11.48260 15.03228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 60.4518219 46.8806439 -27.5300944 1.7640932 0.0954213 4.4831849
in kB 32.5719169 25.2596595 -14.8334313 0.9505073 0.0514138 2.4155753
external PRESSURE = 14.3327150 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.803E+01 0.640E+01 0.477E+02 0.909E-12 0.422E-12 -.117E-11 0.796E+01 -.638E+01 -.478E+02 -.618E-03 -.186E-02 0.623E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47493 1.40356 0.06907 -0.068703 0.062180 -0.140990
3.88118 0.85097 5.42044 0.015688 0.136035 0.208182
0.92289 3.85405 1.81051 0.117794 0.134960 0.084498
3.32216 3.42094 3.58172 0.140395 -0.265532 0.168612
1.49683 1.37534 7.19539 0.211150 0.003951 -0.140854
3.86448 0.93573 12.64864 -0.208114 -0.146759 -0.054811
0.92732 3.74123 9.06680 -0.098378 -0.187732 0.225233
3.28731 3.31356 10.91800 0.044749 0.021510 -0.125736
1.49934 6.20460 0.03780 0.040667 0.068021 -0.345615
3.79445 5.74543 5.46271 0.052275 0.000733 -0.026458
0.96963 8.65928 1.72930 -0.090346 -0.125203 0.292229
3.21495 8.13781 3.61387 0.162416 -0.039796 -0.197105
1.41405 6.18805 7.31508 -0.085609 0.260645 0.009034
3.87895 5.69094 12.61594 -0.132076 0.149929 0.108347
0.90008 8.70102 9.08681 0.245856 0.070595 0.142440
3.33269 8.26498 10.78961 0.153967 -0.095692 -0.087262
1.56771 11.03427 0.00520 0.096122 -0.008873 -0.181040
3.80686 10.47190 5.42386 0.038134 0.207576 0.004720
0.87255 13.38527 1.83657 0.111731 -0.033281 0.098560
3.23474 12.86165 3.65353 -0.013657 -0.030174 0.199019
1.53026 10.98863 7.28186 -0.195884 -0.159746 -0.034260
3.92530 10.59596 12.57469 0.023455 0.101282 -0.022206
0.90914 13.39210 9.03222 0.033594 -0.113744 -0.201067
3.31050 12.97080 10.82434 0.178425 -0.099133 -0.309745
6.22564 1.35965 0.09231 0.058907 0.011063 -0.100056
8.67849 1.17402 5.51850 -0.088246 0.003790 0.113689
5.70821 3.84018 1.82074 0.079539 -0.063491 0.012815
8.15742 3.48356 3.60958 -0.043196 0.079472 -0.243349
6.16715 1.46735 7.30372 0.065152 -0.010348 -0.065895
8.61949 0.93811 12.64638 0.003471 -0.316869 -0.004524
5.63121 3.80221 9.07676 -0.208063 -0.104105 -0.026471
8.06609 3.41480 10.90361 0.034501 0.028218 -0.152941
6.24563 6.21149 0.00826 -0.027606 -0.030322 -0.222276
8.70223 5.83246 5.47978 0.071355 0.001778 0.033957
5.64542 8.55923 1.79669 -0.083667 0.115832 0.100753
8.20453 8.15454 3.69013 -0.057852 -0.062421 -0.065874
6.22612 6.21078 7.25720 -0.032316 0.143894 0.232992
8.64792 5.84265 12.61661 -0.107762 0.110704 -0.065495
5.70098 8.70221 9.05013 0.148980 0.100226 0.203641
8.08784 8.23080 10.84205 0.052894 -0.157909 -0.216331
6.27553 10.97162 0.00882 -0.053793 -0.011113 -0.011881
8.67150 10.59011 5.45105 0.262489 0.009696 0.096509
5.58748 13.29526 1.77204 0.051142 -0.224176 -0.025003
7.92400 12.80342 3.53118 0.080090 -0.230404 0.164854
6.33273 11.02666 7.24145 -0.026803 0.180861 0.083927
8.66478 10.59317 12.61188 -0.032855 -0.035976 0.037115
5.69309 13.41042 9.02054 -0.011181 0.034109 -0.226070
8.06358 12.97731 10.83202 -0.144056 0.163868 -0.068324
10.99842 1.37171 -0.02217 -0.204009 0.020424 0.039619
13.50752 1.10795 5.35984 -0.013042 -0.061509 0.091470
10.50652 3.97890 1.76878 0.033591 -0.198864 0.242895
12.89981 3.47972 3.54753 0.173029 -0.157100 -0.131867
11.05199 1.48927 7.32798 0.101219 -0.109601 -0.401658
13.46280 0.89164 12.66538 -0.243823 -0.142789 0.190959
10.47763 3.85539 9.14257 0.118965 -0.053117 0.195869
12.90327 3.28303 10.90543 -0.218296 -0.170552 -0.024095
11.07438 6.31939 -0.00097 0.065423 0.048662 -0.153434
13.40790 5.87070 5.43785 0.066741 0.195749 -0.168804
10.43490 8.65227 1.76382 0.233678 -0.194888 0.043370
12.76453 8.29741 3.63874 0.057947 0.077286 -0.107108
11.04084 6.21388 7.33538 -0.119020 0.068390 0.053630
13.47894 5.68194 12.62151 0.142740 0.076066 0.067548
10.47665 8.67044 9.05896 0.073030 0.027860 0.149634
12.90933 8.22186 10.78927 0.142104 -0.076015 -0.207848
11.05771 11.05442 14.33581 -0.134079 -0.009000 -0.304599
13.34866 10.59733 5.45551 0.083549 -0.101927 0.407202
10.33103 13.38670 1.73823 -0.016780 -0.048839 0.129620
12.89965 13.00969 3.66305 -0.304210 0.217178 -0.009742
11.03749 11.07274 7.26267 0.015226 0.080087 -0.098391
13.51185 10.54462 12.61394 -0.095220 0.105262 -0.011905
10.49218 13.43469 9.07915 0.146328 0.046090 0.142548
12.91213 12.92654 10.84241 -0.209350 -0.028046 -0.146101
1.45367 0.44670 1.37752 0.041945 0.062930 0.048802
0.92894 2.85166 0.53440 0.079276 0.082525 0.008887
3.35021 4.27471 4.96874 -0.024942 0.038060 0.093638
4.21211 4.10528 2.38633 0.102121 0.201168 -0.138889
1.78640 3.31385 3.07591 -0.291489 0.001280 -0.193631
3.00827 1.47339 6.65468 0.170672 -0.030694 -0.155910
0.64701 0.84050 5.91035 0.087958 0.015493 0.066036
1.41069 0.46738 8.53519 -0.056089 0.009111 0.021322
3.87022 1.86161 11.31396 -0.041021 0.015585 0.024816
1.03678 2.84753 7.71966 -0.040132 0.142854 -0.050708
3.28036 4.21813 12.25687 -0.116617 -0.115085 0.167068
4.15552 3.98509 9.72069 -0.083433 0.127109 0.113950
1.78320 3.19155 10.33391 -0.198387 -0.019986 -0.184540
2.98677 1.53379 13.88036 0.146713 -0.042308 -0.033749
0.60196 0.82676 13.20740 0.161052 -0.044287 0.078905
1.52776 5.28863 1.36689 -0.038159 -0.205672 0.121355
3.75589 6.70242 4.14853 -0.020212 -0.134974 0.102398
0.93340 7.66269 0.44510 -0.077372 -0.003599 -0.044093
3.13047 9.06405 4.94156 -0.023816 -0.121051 -0.029949
4.13508 8.72474 2.39978 -0.150538 0.017387 0.182452
1.73770 7.97609 2.99959 -0.182309 -0.065276 -0.157041
2.91503 6.26506 6.72413 0.200592 0.085799 -0.003275
0.51462 5.68379 6.05983 0.070019 -0.069042 0.063759
1.37455 5.23415 8.62952 -0.002027 0.078374 0.004833
0.94595 7.65224 7.84035 0.028662 -0.166768 -0.133525
3.38170 9.13432 12.16173 -0.070486 -0.049467 -0.014298
4.17591 8.95032 9.54266 -0.105037 0.046256 0.157959
1.77411 8.13831 10.33956 -0.237259 -0.035742 -0.066824
2.99801 6.34426 13.82459 0.183960 0.055716 -0.150473
0.59556 5.54029 13.24543 0.027105 0.020447 0.099844
1.73537 10.01957 1.25396 0.082121 0.027909 -0.048855
3.72696 11.38999 4.07622 -0.015384 -0.055207 0.080777
0.92023 12.42355 0.53045 0.112734 -0.024244 0.065003
3.32062 13.75633 5.01291 0.012202 -0.258811 -0.143878
4.08872 13.39733 2.37433 -0.081501 0.137574 -0.190325
1.71560 12.81219 3.10419 -0.244989 0.049451 -0.079614
3.05673 11.10228 6.72876 0.173485 0.148857 -0.183000
1.54246 10.11800 8.66609 -0.034559 0.010261 -0.047498
3.89517 11.52006 11.24230 0.021398 0.006570 -0.050699
0.96295 12.45183 7.70540 -0.021443 0.056423 0.060253
3.30005 13.87397 12.17098 0.139198 0.165084 0.107300
4.18417 13.56761 9.58325 -0.319162 0.069099 0.217885
1.79436 12.84680 10.27709 -0.125532 -0.051889 -0.048077
3.04661 11.25769 13.76506 -0.001040 0.137159 0.019712
0.64024 10.45944 13.17885 0.235653 -0.055183 0.081816
6.12446 0.40523 1.40700 -0.020262 -0.025372 0.057547
8.78469 2.08450 4.12430 -0.014731 0.139651 0.067005
5.69836 2.82093 0.55421 0.003830 0.013468 0.032989
8.05241 4.47497 4.89258 -0.086902 -0.034466 -0.075249
9.01234 4.14329 2.40330 -0.188410 -0.031789 0.190081
6.64675 3.25910 3.02858 -0.042203 -0.009307 -0.031194
5.37801 0.76902 6.06260 0.116152 0.015905 0.089165
6.29442 0.46844 8.58543 -0.088995 -0.039770 0.003582
8.58464 1.96205 11.38913 -0.062636 0.057951 -0.100618
5.39686 2.81135 7.82304 -0.182506 0.048340 0.188719
8.10539 4.36830 12.21484 -0.082468 -0.013478 0.085955
8.98200 4.05138 9.71804 -0.234562 -0.022867 0.192893
6.57666 3.26576 10.28462 -0.012208 -0.080882 -0.001413
7.75900 1.45926 13.93740 0.070137 0.055748 0.007376
5.37185 0.80147 13.20730 0.258576 0.008274 0.192139
6.30935 5.25191 1.31385 0.086928 -0.066665 0.090479
8.98238 6.82501 4.23785 0.021180 0.064189 0.006287
5.62670 7.64421 0.43305 -0.028851 0.074792 0.065908
8.15677 9.12538 5.00134 0.094818 -0.080872 0.152568
8.94293 8.76670 2.36629 -0.105690 0.048755 0.057792
7.71009 6.39088 6.63822 0.109939 0.187811 0.101403
5.30976 5.67902 6.03394 0.144702 0.005524 -0.051985
6.23216 5.20938 8.53957 0.005724 0.122008 -0.166666
8.59616 6.75206 11.26874 -0.018268 -0.139684 0.132319
5.69789 7.64669 7.81004 -0.006620 -0.146175 -0.120278
8.12125 9.13409 12.17605 0.055798 0.029660 0.118751
8.96125 8.81368 9.60390 -0.145668 0.014582 0.085834
6.56674 8.12337 10.30531 -0.263674 -0.037466 -0.100266
7.76370 6.41385 13.85382 0.092092 0.127426 -0.153763
5.38803 5.50598 13.21152 0.122818 0.029252 0.156840
6.19547 10.02723 1.32635 -0.099184 -0.307590 0.118641
8.59871 11.42145 4.05913 -0.130249 -0.028089 -0.189546
5.67148 12.42493 0.40492 -0.042891 0.168433 0.144600
8.76448 13.36310 2.22476 -0.160407 -0.037564 -0.118039
6.42904 12.58117 2.96430 -0.178984 -0.010976 -0.034053
7.85592 11.24410 6.69247 0.122600 0.051756 0.006487
6.38541 10.08794 8.58492 -0.073830 0.095616 -0.108834
8.60193 11.52990 11.29222 0.014160 -0.146734 0.051614
5.69986 12.45622 7.70511 0.096602 -0.270752 -0.091865
8.00404 13.90229 12.16321 0.027216 0.055111 -0.073675
8.99106 13.60641 9.65390 -0.247048 0.013665 0.146289
6.56560 12.82317 10.24659 0.122951 -0.206628 0.109460
7.81673 11.11088 13.89960 0.071059 0.106141 -0.051394
5.43990 10.41249 13.11634 0.133665 -0.019564 -0.002537
10.80258 0.51971 1.35570 -0.085063 -0.031933 0.053622
13.50217 2.05070 4.02158 0.018031 0.062859 -0.112617
12.88193 4.46285 4.84235 0.020327 0.051196 0.129035
13.77696 4.05380 2.30838 -0.048080 0.104536 0.080266
11.39388 3.34531 2.98985 -0.234863 -0.058788 -0.195263
10.20690 0.90774 6.04701 0.100822 -0.017047 0.335369
11.07253 0.48646 8.60290 0.003368 -0.040591 0.107876
13.40060 1.80691 11.32863 -0.068789 0.055542 -0.053093
10.36675 2.86816 7.87012 -0.082485 0.227012 0.167878
12.94153 4.18106 12.26123 -0.050070 -0.173298 -0.025881
13.77601 3.78777 9.62530 0.100782 0.022269 -0.142640
11.37615 3.26176 10.35853 -0.104165 -0.092361 0.015261
12.56320 1.41852 13.91240 0.140284 -0.102203 -0.083217
10.15831 0.71590 13.10094 0.084433 -0.066253 0.071053
11.06294 5.45198 1.36744 0.038022 0.169481 0.035006
13.43415 6.91682 4.19707 -0.082754 0.059679 0.122994
10.51419 7.78214 0.39050 -0.072060 0.174833 0.156631
12.51850 9.28600 4.91946 0.046209 0.083883 -0.112643
11.30834 7.99302 2.97347 -0.193484 0.042580 -0.305800
12.51798 6.36639 6.70395 0.160352 0.055461 -0.087238
10.12506 5.53301 6.18529 0.052743 -0.143119 0.146244
11.09898 5.27499 8.66119 0.048238 0.031590 0.024325
10.49023 7.66985 7.78241 0.004686 -0.234101 -0.155036
13.01725 9.07192 12.17064 -0.028292 -0.107175 0.020793
13.74143 8.90783 9.53972 -0.194078 0.098882 0.182942
11.35447 8.13949 10.31572 -0.069174 0.018135 -0.024224
12.58288 6.36105 13.80314 0.070664 0.045992 -0.037695
10.17390 5.75340 13.14463 0.094446 -0.124794 0.015378
10.93808 10.12338 1.28875 -0.024134 0.020227 0.117060
13.58560 11.64962 4.24200 0.065917 0.119040 -0.067670
10.52789 12.52829 0.35035 -0.002899 0.043467 0.041414
12.85558 14.07182 4.89861 0.154791 0.144897 0.030903
13.72823 13.52771 2.35406 0.015042 0.129425 -0.013969
12.54508 11.25414 6.71703 0.142075 0.113524 -0.082152
10.19854 10.52378 5.98154 -0.024096 -0.022933 0.087338
11.04360 10.09224 8.55148 -0.167008 0.027285 -0.028955
13.44691 11.46371 11.27397 0.011650 -0.163701 0.092789
10.46487 12.49919 7.76253 -0.062009 -0.099652 -0.140460
12.94902 13.81084 12.19999 0.117712 0.004906 0.024234
13.78094 13.52316 9.60651 -0.103760 -0.007979 0.006690
11.38675 12.83789 10.29488 -0.006492 -0.106690 0.025698
12.60183 11.08883 13.84797 0.048864 0.080356 0.068446
10.20580 10.47672 13.07771 0.258937 -0.029016 0.152268
3.99991 1.76242 3.84485 -0.116668 -0.001825 0.044132
4.04713 6.62648 11.06049 -0.164352 -0.048990 0.088391
0.59578 10.07243 6.00962 -0.088460 -0.037924 -0.165140
7.78602 2.08280 6.79047 -0.124721 0.076226 0.220028
6.55350 7.68564 3.12852 0.010186 0.184007 0.313509
7.98489 13.97002 4.91109 0.537275 0.290741 -0.494821
5.49785 10.11018 5.90401 0.000943 0.063744 -0.248771
10.36782 3.05574 0.20688 0.029927 -0.081547 -0.008911
12.67725 1.97840 6.72946 -0.026282 0.013010 0.264664
13.71103 9.15192 2.31938 0.013913 -0.132529 -0.169815
13.59246 6.56061 11.02959 -0.112460 0.004947 0.080988
11.23803 12.58212 3.09768 -0.023366 0.102588 0.397101
3.57353 1.14943 3.04242 0.022311 -0.008082 -0.069474
3.74721 5.99425 10.21917 -0.071943 0.025133 -0.042550
0.45630 9.07077 6.42785 0.089205 -0.147254 -0.085908
7.63919 3.09233 6.39678 -0.043203 0.147664 0.135193
6.70785 6.68497 2.72035 -0.012309 -0.308330 0.004952
7.84634 0.27312 4.02687 0.052213 0.152560 -0.285201
5.45985 9.08155 6.27740 0.074671 -0.173790 -0.054731
10.79452 3.64975 13.77363 0.069695 0.019560 -0.092869
12.48536 2.99402 6.36281 0.060603 0.121184 -0.028815
13.86352 10.17026 2.68948 -0.012431 0.233879 -0.021835
13.17761 5.93469 10.23524 -0.049306 -0.025127 -0.133127
11.33886 11.55485 2.74058 -0.047340 -0.290502 0.048359
5.07738 1.82741 3.66736 0.156518 -0.028998 -0.098586
5.12807 6.75666 10.97210 0.194845 0.003342 -0.075300
1.20233 9.94180 5.10351 -0.078669 0.005698 0.118870
8.42949 2.17202 7.67064 -0.146587 0.051516 0.058688
5.90589 7.54821 4.00457 0.004582 0.015100 -0.085666
9.08833 13.74706 4.85765 0.302963 -0.002543 -0.310621
6.09813 10.07807 4.98689 -0.015343 0.096578 0.065082
9.28879 3.00071 0.02059 -0.100864 0.050950 -0.021883
13.33719 2.11031 7.59723 -0.076423 -0.104147 -0.113407
13.08057 9.24418 1.42894 -0.073961 0.056380 -0.021090
0.28953 6.63787 10.85326 0.143592 -0.022177 -0.087971
10.58992 12.50484 3.98154 0.138461 0.038040 -0.035990
-----------------------------------------------------------------------------------
total drift: -0.068840 0.012653 -0.021791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1789.6976181299 eV
energy without entropy= -1789.7092141679 energy(sigma->0) = -1789.70148348
d Force = 0.1596686E-01[-0.502E-04, 0.320E-01] d Energy = 0.1608636E-01-0.119E-03
d Force =-0.5282085E+01[-0.532E+01,-0.525E+01] d Ewald =-0.5282101E+01 0.150E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1107923E+00 (-0.3906703E+01)
number of electron 1151.9999995 magnetization
augmentation part 77.3164877 magnetization
free energy = -0.178980841857E+04 energy without entropy= -0.178982001487E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.6790099E-01 (-0.8382603E-01)
number of electron 1151.9999997 magnetization
augmentation part 77.3187343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
0.8820
free energy = -0.178987631957E+04 energy without entropy= -0.178988791591E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.7548765E-02 (-0.2008955E-02)
number of electron 1151.9999996 magnetization
augmentation part 77.3154821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
1.0129 1.8378
free energy = -0.178986877080E+04 energy without entropy= -0.178988036731E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3264628E-02 (-0.1657213E-02)
number of electron 1151.9999996 magnetization
augmentation part 77.3145932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.0467 0.8865 0.8865
free energy = -0.178986550617E+04 energy without entropy= -0.178987710294E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3895504E-04 (-0.3717405E-03)
number of electron 1151.9999996 magnetization
augmentation part 77.3142817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
2.2359 0.9374 0.9374 0.7662
free energy = -0.178986554513E+04 energy without entropy= -0.178987714186E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4635239E-04 (-0.1197942E-03)
number of electron 1151.9999996 magnetization
augmentation part 77.3143162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
2.2969 1.0893 1.0893 0.8930 0.8930
free energy = -0.178986549878E+04 energy without entropy= -0.178987709549E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3019323E-04 (-0.9170253E-05)
number of electron 1151.9999996 magnetization
augmentation part 77.3144273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
2.6538 1.6892 1.1439 0.7941 0.9142 0.9142
free energy = -0.178986546858E+04 energy without entropy= -0.178987706529E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1775818E-04 (-0.3266589E-05)
number of electron 1151.9999996 magnetization
augmentation part 77.3145046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
2.7020 1.8110 1.4268 0.9054 0.9054 1.0221 0.8646
free energy = -0.178986545083E+04 energy without entropy= -0.178987704754E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.1851629E-05 (-0.3069568E-05)
number of electron 1151.9999996 magnetization
augmentation part 77.3145046 magnetization
free energy = -0.178986544897E+04 energy without entropy= -0.178987704570E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0252 2 -86.4756 3 -86.9301 4 -86.5472 5 -86.9783
6 -87.0479 7 -87.2126 8 -87.0316 9 -86.8178 10 -87.1016
11 -86.4188 12 -86.9556 13 -87.2173 14 -86.4975 15 -86.9722
16 -86.5066 17 -86.9051 18 -86.4166 19 -86.9622 20 -86.9706
21 -86.4277 22 -86.8962 23 -86.9448 24 -86.9823 25 -87.1874
26 -86.4227 27 -87.1490 28 -87.0327 29 -86.3331 30 -87.0439
31 -87.0494 32 -87.1014 33 -86.9617 34 -87.0506 35 -86.6416
36 -86.5241 37 -87.2135 38 -87.0779 39 -87.0447 40 -87.0527
41 -87.0124 42 -86.9854 43 -87.0860 44 -86.8196 45 -86.5420
46 -86.9714 47 -86.8847 48 -86.9490 49 -86.4531 50 -86.4997
51 -86.5272 52 -86.9922 53 -86.4715 54 -86.9667 55 -87.0502
56 -87.1311 57 -87.0065 58 -87.1566 59 -87.0315 60 -86.5387
61 -87.1378 62 -86.5575 63 -87.0337 64 -86.4947 65 -87.0176
66 -86.2691 67 -86.4547 68 -86.3592 69 -86.9647 70 -86.9549
71 -86.9725 72 -86.9665 73 -72.9970 74 -72.9570 75 -72.9588
76 -72.9205 77 -72.8870 78 -72.7874 79 -72.8507 80 -72.9582
81 -73.0806 82 -73.1001 83 -72.8586 84 -73.0762 85 -73.1390
86 -73.0204 87 -73.0027 88 -72.8884 89 -73.0738 90 -72.8159
91 -72.8523 92 -72.8544 93 -72.8508 94 -73.1043 95 -73.1000
96 -73.1578 97 -73.1675 98 -72.8370 99 -72.8481 100 -72.9598
101 -72.7938 102 -72.8056 103 -72.7153 104 -72.8382 105 -72.9717
106 -72.8372 107 -73.0837 108 -72.9442 109 -72.7503 110 -72.7880
111 -72.8858 112 -72.8310 113 -72.9607 114 -72.9228 115 -72.9444
116 -72.9003 117 -72.9315 118 -73.1202 119 -72.8243 120 -73.0868
121 -73.1253 122 -72.8840 123 -73.1450 124 -72.6745 125 -72.7855
126 -73.0560 127 -72.7309 128 -73.0355 129 -73.0636 130 -73.0834
131 -73.1636 132 -73.0682 133 -73.1189 134 -72.8074 135 -72.8851
136 -72.9344 137 -72.9515 138 -73.1110 139 -73.0975 140 -73.1538
141 -73.0291 142 -73.1794 143 -72.9816 144 -73.0570 145 -73.1054
146 -73.0075 147 -72.8509 148 -72.9173 149 -73.0306 150 -72.9847
151 -72.6631 152 -72.9976 153 -72.8796 154 -72.8311 155 -72.9664
156 -72.8376 157 -72.9235 158 -73.0125 159 -72.9125 160 -73.0086
161 -72.9371 162 -72.7377 163 -72.8362 164 -73.1639 165 -72.9536
166 -72.8472 167 -72.8052 168 -72.9045 169 -73.0508 170 -72.9047
171 -72.9524 172 -73.1995 173 -73.0650 174 -72.8892 175 -72.7767
176 -72.8382 177 -73.0045 178 -73.0398 179 -72.6365 180 -72.8122
181 -73.1440 182 -73.0768 183 -73.1255 184 -73.1042 185 -72.8473
186 -72.8279 187 -72.9189 188 -72.9253 189 -73.1044 190 -73.1257
191 -72.6622 192 -72.7778 193 -72.7105 194 -72.8352 195 -72.7891
196 -73.0104 197 -73.0091 198 -72.9128 199 -72.9570 200 -72.9077
201 -72.9245 202 -72.9503 203 -72.9940 204 -72.9323 205 -50.0945
206 -49.9997 207 -49.8973 208 -49.9212 209 -50.1242 210 -50.3726
211 -50.0991 212 -50.0516 213 -50.0690 214 -50.0814 215 -50.0832
216 -49.9807 217 -34.4289 218 -34.3748 219 -34.3136 220 -34.3605
221 -34.5107 222 -35.5580 223 -34.4862 224 -34.3758 225 -34.4562
226 -34.4279 227 -34.4265 228 -34.3804 229 -34.4656 230 -34.3814
231 -34.3497 232 -34.4008 233 -34.5100 234 -35.4195 235 -34.5459
236 -34.4144 237 -34.4935 238 -34.4977 239 -34.4045 240 -34.4524
E-fermi : 1.7357 XC(G=0): -8.8642 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7731 2.00000
2 -18.6143 2.00000
3 -18.5998 2.00000
4 -18.5419 2.00000
5 -18.5292 2.00000
6 -18.4951 2.00000
7 -18.4713 2.00000
8 -18.4112 2.00000
9 -18.3951 2.00000
10 -18.3835 2.00000
11 -18.3712 2.00000
12 -18.3617 2.00000
13 -18.3475 2.00000
14 -18.3072 2.00000
15 -18.2850 2.00000
16 -18.2686 2.00000
17 -18.2478 2.00000
18 -18.1991 2.00000
19 -18.1725 2.00000
20 -18.1450 2.00000
21 -18.1250 2.00000
22 -18.0947 2.00000
23 -18.0863 2.00000
24 -18.0788 2.00000
25 -18.0354 2.00000
26 -18.0233 2.00000
27 -18.0059 2.00000
28 -17.9039 2.00000
29 -17.8836 2.00000
30 -17.8570 2.00000
31 -17.8345 2.00000
32 -17.8162 2.00000
33 -17.7915 2.00000
34 -17.7637 2.00000
35 -17.7429 2.00000
36 -17.7118 2.00000
37 -17.6790 2.00000
38 -17.6308 2.00000
39 -17.6065 2.00000
40 -17.5635 2.00000
41 -17.5451 2.00000
42 -17.5343 2.00000
43 -17.5023 2.00000
44 -17.4771 2.00000
45 -17.4394 2.00000
46 -17.3823 2.00000
47 -17.3756 2.00000
48 -17.3565 2.00000
49 -17.3385 2.00000
50 -17.3225 2.00000
51 -17.3139 2.00000
52 -17.2802 2.00000
53 -17.2678 2.00000
54 -17.2289 2.00000
55 -17.2053 2.00000
56 -17.1961 2.00000
57 -17.1891 2.00000
58 -17.1788 2.00000
59 -17.1645 2.00000
60 -17.1334 2.00000
61 -17.1186 2.00000
62 -17.0918 2.00000
63 -17.0870 2.00000
64 -17.0597 2.00000
65 -17.0294 2.00000
66 -16.9751 2.00000
67 -16.9651 2.00000
68 -16.9393 2.00000
69 -16.9152 2.00000
70 -16.9051 2.00000
71 -16.8936 2.00000
72 -16.8755 2.00000
73 -16.8624 2.00000
74 -16.8575 2.00000
75 -16.8455 2.00000
76 -16.8422 2.00000
77 -16.8322 2.00000
78 -16.8298 2.00000
79 -16.8258 2.00000
80 -16.8068 2.00000
81 -16.7994 2.00000
82 -16.7894 2.00000
83 -16.7846 2.00000
84 -16.7742 2.00000
85 -16.7695 2.00000
86 -16.7570 2.00000
87 -16.7476 2.00000
88 -16.7455 2.00000
89 -16.7445 2.00000
90 -16.7337 2.00000
91 -16.7305 2.00000
92 -16.7210 2.00000
93 -16.7159 2.00000
94 -16.7106 2.00000
95 -16.7041 2.00000
96 -16.6979 2.00000
97 -16.6908 2.00000
98 -16.6864 2.00000
99 -16.6807 2.00000
100 -16.6732 2.00000
101 -16.6662 2.00000
102 -16.6574 2.00000
103 -16.6555 2.00000
104 -16.6531 2.00000
105 -16.6472 2.00000
106 -16.6435 2.00000
107 -16.6279 2.00000
108 -16.6260 2.00000
109 -16.6190 2.00000
110 -16.6126 2.00000
111 -16.6075 2.00000
112 -16.6047 2.00000
113 -16.5945 2.00000
114 -16.5918 2.00000
115 -16.5834 2.00000
116 -16.5819 2.00000
117 -16.5785 2.00000
118 -16.5754 2.00000
119 -16.5680 2.00000
120 -16.5649 2.00000
121 -16.5576 2.00000
122 -16.5513 2.00000
123 -16.5368 2.00000
124 -16.5192 2.00000
125 -16.5123 2.00000
126 -16.5056 2.00000
127 -16.5036 2.00000
128 -16.4906 2.00000
129 -16.4863 2.00000
130 -16.4561 2.00000
131 -16.4438 2.00000
132 -16.3721 2.00000
133 -11.1051 2.00000
134 -9.9039 2.00000
135 -9.8587 2.00000
136 -9.8116 2.00000
137 -9.7921 2.00000
138 -9.7758 2.00000
139 -9.7704 2.00000
140 -9.7527 2.00000
141 -9.7468 2.00000
142 -9.7016 2.00000
143 -9.6480 2.00000
144 -9.5872 2.00000
145 -8.4162 2.00000
146 -8.0362 2.00000
147 -8.0225 2.00000
148 -7.9512 2.00000
149 -7.8762 2.00000
150 -7.8047 2.00000
151 -7.7409 2.00000
152 -7.7050 2.00000
153 -7.6192 2.00000
154 -7.5958 2.00000
155 -7.5792 2.00000
156 -7.5526 2.00000
157 -7.5126 2.00000
158 -7.4804 2.00000
159 -7.4390 2.00000
160 -7.4237 2.00000
161 -7.3547 2.00000
162 -7.2994 2.00000
163 -7.2426 2.00000
164 -7.2107 2.00000
165 -7.1371 2.00000
166 -7.1063 2.00000
167 -7.0971 2.00000
168 -7.0554 2.00000
169 -7.0449 2.00000
170 -6.9907 2.00000
171 -6.9300 2.00000
172 -6.8581 2.00000
173 -6.8085 2.00000
174 -6.7637 2.00000
175 -6.6558 2.00000
176 -6.5525 2.00000
177 -6.5144 2.00000
178 -6.4876 2.00000
179 -6.4617 2.00000
180 -6.4058 2.00000
181 -6.3772 2.00000
182 -6.3091 2.00000
183 -6.2629 2.00000
184 -6.2053 2.00000
185 -6.1350 2.00000
186 -5.9354 2.00000
187 -5.9157 2.00000
188 -5.8815 2.00000
189 -5.8410 2.00000
190 -5.8360 2.00000
191 -5.8176 2.00000
192 -5.8064 2.00000
193 -5.7754 2.00000
194 -5.7510 2.00000
195 -5.7273 2.00000
196 -5.6875 2.00000
197 -5.6437 2.00000
198 -5.6327 2.00000
199 -5.6098 2.00000
200 -5.5588 2.00000
201 -5.5183 2.00000
202 -5.4396 2.00000
203 -5.3950 2.00000
204 -5.3479 2.00000
205 -5.3415 2.00000
206 -5.3011 2.00000
207 -5.2750 2.00000
208 -5.2358 2.00000
209 -5.2144 2.00000
210 -5.1938 2.00000
211 -5.1635 2.00000
212 -5.1571 2.00000
213 -5.0744 2.00000
214 -5.0295 2.00000
215 -4.9870 2.00000
216 -4.9756 2.00000
217 -4.9277 2.00000
218 -4.8925 2.00000
219 -4.8597 2.00000
220 -4.8053 2.00000
221 -4.7901 2.00000
222 -4.7799 2.00000
223 -4.7361 2.00000
224 -4.7116 2.00000
225 -4.7026 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
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Hartree 8808.10009 8915.88788 8879.00966 50.94157 44.54104 -61.83750
E(xc) -5290.02531 -5289.17456 -5288.29117 0.60233 0.19005 -0.23968
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Total 60.9862762 44.9846233 -26.6604206 1.2888942 0.0246179 4.6614593
in kB 32.8598851 24.2380687 -14.3648442 0.6944663 0.0132643 2.5116309
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.790E+01 0.741E+01 0.500E+02 0.198E-11 -.436E-12 0.902E-12 0.781E+01 -.739E+01 -.500E+02 0.215E-02 0.477E-02 -.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47426 1.40403 0.06684 -0.022264 0.055151 0.007097
3.88442 0.85354 5.41930 0.101836 -0.100225 0.209143
0.92556 3.86061 1.81184 0.048174 -0.152580 -0.009129
3.32894 3.41616 3.58314 -0.044120 0.045741 0.036538
1.50205 1.37607 7.19157 0.132984 0.063300 -0.091743
3.86553 0.93358 12.64809 -0.172972 -0.061026 0.035259
0.92365 3.73510 9.07036 0.078315 0.100768 -0.109158
3.28625 3.31241 10.91835 -0.019200 0.127626 0.040805
1.49911 6.20450 0.03376 0.143528 0.157808 -0.193131
3.79705 5.74718 5.46090 -0.015854 -0.035500 0.119766
0.96567 8.65408 1.73338 0.040767 0.091157 -0.042304
3.21336 8.13826 3.61226 0.035791 -0.087828 -0.118555
1.41261 6.19533 7.31559 0.011211 -0.140585 -0.025544
3.87664 5.69268 12.61638 -0.012057 -0.058734 0.044293
0.90502 8.70539 9.08902 0.102013 -0.049007 0.116235
3.33571 8.26304 10.78792 0.021157 0.032535 -0.030522
1.57220 11.03332 0.00132 -0.008344 0.012594 0.034721
3.80680 10.47320 5.42180 -0.005582 0.148468 0.087068
0.87394 13.38370 1.83935 0.041642 0.061239 -0.035374
3.23460 12.86219 3.65358 0.014147 -0.175596 0.100983
1.52974 10.98154 7.27999 -0.070162 -0.040205 -0.116902
3.92724 10.59761 12.57310 -0.029513 0.052171 -0.068325
0.91158 13.38918 9.02573 -0.095111 -0.035134 -0.167526
3.31203 12.96941 10.81769 -0.038363 -0.025310 -0.028609
6.23071 1.35957 0.09057 -0.098252 -0.013113 0.114079
8.67173 1.17769 5.52926 -0.018517 0.113805 -0.023177
5.71218 3.84314 1.81991 0.014491 -0.112180 -0.015116
8.15386 3.48183 3.60843 0.061491 0.115016 -0.079829
6.16659 1.47085 7.30747 -0.150600 -0.019440 -0.010866
8.61854 0.93325 12.64878 -0.006101 -0.165544 -0.207297
5.62139 3.80277 9.07963 0.098642 0.030413 -0.042431
8.06531 3.41431 10.90186 -0.077582 0.085494 0.035188
6.24506 6.21190 0.00810 0.048804 0.026567 -0.242639
8.70251 5.82813 5.48215 0.123545 0.171984 0.057473
5.64195 8.55493 1.80069 -0.003924 0.058767 0.031074
8.20328 8.15557 3.69249 0.062100 -0.052614 -0.034758
6.22608 6.21823 7.26051 -0.023770 -0.043804 0.062747
8.64901 5.84290 12.61739 -0.276796 -0.016291 -0.091582
5.70154 8.70622 9.05401 0.105252 0.098993 -0.032672
8.08412 8.22785 10.83642 0.092830 -0.194160 0.105924
6.27382 10.96880 0.00844 -0.032288 0.041062 0.087966
8.67855 10.59050 5.45283 0.015863 -0.159313 0.060949
5.58451 13.28980 1.77265 0.105706 -0.023407 -0.071431
7.92157 12.79396 3.53903 -0.054096 -0.104830 -0.088993
6.33628 11.02872 7.23940 -0.002955 -0.116271 0.029430
8.66150 10.59117 12.61239 0.092701 -0.046894 0.005315
5.69295 13.40916 9.01705 -0.021549 -0.003708 -0.171298
8.05867 12.97852 10.82771 0.037885 -0.039620 0.156028
10.98908 1.36919 -0.02175 -0.032965 -0.094492 0.143585
13.51067 1.11239 5.36147 -0.028668 -0.093455 0.047275
10.50711 3.97461 1.77128 0.063091 0.024656 0.118171
12.90700 3.47967 3.54651 -0.097213 -0.183441 -0.121687
11.05270 1.48989 7.32239 -0.040258 -0.095924 -0.135101
13.45808 0.88990 12.66788 -0.127089 -0.164504 0.157539
10.47701 3.85282 9.14760 0.035505 0.076640 0.050132
12.90142 3.27754 10.90333 -0.163729 -0.010728 -0.001624
11.07201 6.32248 -0.00358 0.136518 -0.035775 -0.094506
13.40774 5.87244 5.43131 0.118382 0.208410 0.098945
10.43571 8.65050 1.76155 -0.049763 -0.087550 0.140588
12.76330 8.30411 3.63411 -0.087045 0.017404 -0.023814
11.04339 6.21330 7.33678 -0.123026 -0.113606 0.077909
13.48137 5.68373 12.62011 -0.033515 -0.067013 0.039127
10.47527 8.67065 9.05942 0.120171 -0.107294 0.120293
12.91571 8.22224 10.78456 0.024743 0.030874 -0.031663
11.05280 11.05408 14.33582 -0.080968 0.043145 -0.158833
13.35042 10.59521 5.46261 -0.017405 0.102801 0.020420
10.32525 13.38329 1.74752 0.011455 -0.068527 0.017535
12.89809 13.01196 3.66328 -0.048675 0.199406 0.099432
11.03977 11.07558 7.25766 0.139073 0.058040 0.093917
13.51103 10.54555 12.61685 -0.076697 -0.019859 -0.041201
10.49275 13.43428 9.07972 0.128894 0.190095 0.066101
12.90798 12.92384 10.83990 0.071122 -0.015104 -0.104516
1.45084 0.44796 1.37870 0.040441 0.041217 0.020594
0.93249 2.85218 0.53550 0.061574 0.171344 0.067658
3.35291 4.27555 4.96901 -0.009530 -0.033212 0.037712
4.21466 4.11239 2.38367 0.063524 0.093943 -0.024734
1.78692 3.31527 3.07403 -0.073369 -0.013863 -0.064786
3.01482 1.46835 6.65394 0.110305 0.017722 -0.093384
0.65211 0.84309 5.90592 0.078613 0.042251 0.077461
1.40968 0.46709 8.52964 -0.048901 -0.028944 0.039745
3.86627 1.86163 11.31515 -0.004139 -0.011956 -0.015495
1.03896 2.84825 7.71741 -0.016384 0.077351 -0.057836
3.27684 4.21390 12.26436 -0.080606 -0.049886 0.068984
4.15635 3.99463 9.72999 -0.218306 0.127104 0.145604
1.78325 3.19166 10.33057 -0.097163 -0.089918 -0.053928
2.98804 1.52872 13.88111 0.125160 -0.031417 -0.034062
0.60012 0.82947 13.20873 0.059852 -0.057996 -0.010548
1.52901 5.28741 1.36515 0.031930 0.018203 0.011462
3.75034 6.70264 4.15029 -0.020889 -0.052494 -0.003220
0.92855 7.66163 0.44385 -0.047675 -0.048421 -0.022181
3.12761 9.06676 4.93883 -0.038648 -0.157007 -0.037151
4.13326 8.72201 2.40142 -0.160073 0.030283 0.157593
1.73261 7.97504 2.99685 0.012060 -0.136616 0.043029
2.91721 6.26407 6.72563 0.146085 0.087530 -0.010263
0.51355 5.68525 6.05891 0.090557 -0.012828 0.070989
1.37009 5.23446 8.63079 -0.033089 0.026681 -0.041733
0.95036 7.65284 7.84081 -0.043442 0.115055 -0.000409
3.38019 9.13404 12.16086 -0.026757 0.023530 -0.008774
4.17647 8.95367 9.54262 -0.153487 0.039783 0.167140
1.77161 8.13882 10.34279 -0.112668 -0.036188 -0.045260
3.00103 6.34762 13.82066 -0.028517 0.104634 0.004854
0.59340 5.54205 13.24829 0.052209 -0.034296 0.016244
1.73961 10.01637 1.25026 -0.011345 -0.116044 -0.002915
3.72728 11.38576 4.07724 -0.082536 0.194167 -0.123931
0.92266 12.42005 0.53503 0.134872 -0.035918 0.047328
3.33042 13.75040 5.01273 0.056830 -0.056712 -0.056001
4.08428 13.39799 2.36813 -0.149658 0.089801 -0.086539
1.71253 12.81590 3.10763 -0.110645 0.006826 0.042323
3.05985 11.10302 6.72817 0.025374 0.111695 -0.145585
1.54946 10.11858 8.66652 -0.039355 0.005748 -0.041011
3.89706 11.51972 11.23690 0.025262 -0.022013 -0.014667
0.96968 12.44863 7.70224 -0.041404 0.010298 0.000299
3.30356 13.87451 12.17246 0.106865 -0.067146 -0.125753
4.18221 13.56997 9.58268 -0.141413 0.087187 0.050050
1.78978 12.84769 10.27386 0.105477 -0.073251 0.067169
3.04626 11.26392 13.76093 0.141813 0.112556 -0.061005
0.64108 10.46228 13.18084 0.152081 -0.083837 -0.011524
6.12277 0.40329 1.40697 -0.018671 -0.069374 0.036139
8.78474 2.08850 4.13258 -0.048859 0.167196 0.110881
5.70231 2.82033 0.55631 0.027225 0.014452 0.027284
8.04995 4.47659 4.89196 -0.127655 -0.101014 -0.129978
9.01256 4.14018 2.40677 -0.144663 -0.018699 0.107138
6.64673 3.25830 3.02861 -0.113619 -0.020649 -0.045644
5.38439 0.77076 6.06308 0.030160 0.015277 0.016405
6.29527 0.46675 8.58409 -0.089066 -0.093454 0.037688
8.57962 1.96343 11.38944 -0.011883 -0.130527 0.034588
5.38254 2.80617 7.83421 -0.158083 -0.038055 0.098303
8.10120 4.36704 12.21672 -0.049222 0.029786 0.076169
8.98022 4.05278 9.72391 -0.079561 0.017354 0.047076
6.57623 3.26759 10.28299 -0.084694 -0.078503 -0.055581
7.76084 1.45529 13.93851 0.152722 0.069120 0.015181
5.37296 0.80594 13.21021 0.213781 -0.021030 0.077545
6.31582 5.25220 1.31176 0.102811 -0.070705 0.132416
8.98559 6.83017 4.24315 0.017977 -0.075081 0.102756
5.62305 7.64300 0.43406 -0.030139 0.063147 0.107476
8.15783 9.12335 5.00551 0.133623 0.058570 0.217963
8.93867 8.76249 2.36654 0.050900 0.058233 -0.028243
7.70963 6.39322 6.64014 0.167422 0.170341 0.062030
5.31120 5.68538 6.03224 0.198371 0.030341 -0.011892
6.23015 5.20871 8.53432 -0.055439 -0.016082 -0.067279
8.59581 6.74858 11.27007 -0.066272 0.015937 -0.005257
5.69881 7.64803 7.81217 -0.059222 0.046473 -0.004164
8.12354 9.13133 12.17654 0.021704 -0.080241 -0.016081
8.95942 8.80877 9.60404 -0.117161 0.037590 -0.002103
6.55955 8.12622 10.30725 -0.132257 -0.087865 0.011220
7.76216 6.41924 13.84977 0.067131 0.126605 -0.111933
5.38825 5.50637 13.21376 -0.001673 0.011513 0.060333
6.18747 10.02066 1.32552 -0.052426 -0.162585 0.046210
8.59537 11.41316 4.05750 -0.094137 -0.050162 -0.147996
5.66808 12.42525 0.40401 0.009308 0.011276 0.080369
8.75900 13.35553 2.22745 -0.190052 -0.097600 -0.064825
6.42287 12.57615 2.96579 -0.030659 -0.014164 0.099597
7.86136 11.24242 6.69600 0.158663 0.065101 -0.049258
6.38975 10.08811 8.58352 -0.088047 0.099179 -0.118297
8.59874 11.52679 11.29281 -0.038655 0.022298 -0.016185
5.70554 12.45030 7.70290 -0.012842 0.010648 0.030204
7.99973 13.90295 12.15934 0.014593 0.022237 -0.066638
8.99028 13.60472 9.65644 -0.132693 0.053985 0.024368
6.56629 12.81915 10.24507 -0.103189 -0.172313 -0.038728
7.81632 11.10909 13.89977 0.001769 0.110535 0.023127
5.44290 10.41293 13.11288 0.068151 -0.024650 -0.037753
10.78700 0.51828 1.35861 -0.057523 0.005740 0.020496
13.50752 2.04916 4.01779 0.005951 0.104190 -0.062160
12.88500 4.46536 4.84111 -0.007853 -0.084746 0.025706
13.77661 4.05479 2.30717 0.035604 0.150231 0.017826
11.39342 3.34325 2.98945 0.005586 -0.069833 -0.067669
10.20097 0.91208 6.05075 0.106191 -0.041195 0.310044
11.07776 0.48706 8.60012 -0.055996 -0.147189 0.139418
13.39458 1.80420 11.32921 -0.044393 -0.031125 -0.036574
10.36593 2.86668 7.87533 -0.081835 0.158901 0.119962
12.94553 4.17638 12.26076 -0.007458 -0.053511 -0.045400
13.77857 3.78489 9.62291 -0.163886 -0.041034 0.012194
11.37494 3.26201 10.35860 -0.042333 -0.156643 0.120191
12.55761 1.40983 13.91323 0.026160 -0.065092 0.002543
10.15758 0.71271 13.10029 0.032452 -0.102864 0.001733
11.06103 5.45656 1.36829 -0.031027 -0.002751 0.023476
13.42761 6.92437 4.20275 -0.060991 0.159892 -0.035278
10.51398 7.78554 0.39042 -0.060159 0.090827 0.006955
12.51330 9.29561 4.91354 0.034647 0.015389 -0.138207
11.30600 7.99227 2.96683 0.011212 0.018192 -0.142550
12.51854 6.36468 6.70139 0.145677 0.061907 -0.094317
10.12312 5.52125 6.19475 0.001815 -0.094506 0.091791
11.10304 5.27165 8.66476 0.035683 0.071308 -0.015629
10.49073 7.66637 7.78114 -0.019107 -0.093062 -0.044661
13.02185 9.06944 12.16994 -0.001280 -0.059488 0.027935
13.74239 8.91395 9.53988 -0.029497 0.105422 0.053934
11.35819 8.14506 10.31665 -0.114649 0.015019 -0.088339
12.58261 6.36295 13.79956 -0.004373 0.043357 -0.013519
10.17120 5.74959 13.14510 0.206155 -0.099142 0.066736
10.92940 10.12524 1.29450 0.032516 0.115459 0.010500
13.59139 11.65368 4.24804 0.000078 0.109782 -0.026318
10.52196 12.52890 0.35484 0.044622 -0.022763 0.052561
12.85933 14.07677 4.89926 0.126331 0.107210 0.003385
13.72723 13.52562 2.35166 -0.021023 0.116980 0.023649
12.55497 11.25777 6.71912 -0.145821 0.126966 0.116644
10.20226 10.52760 5.97818 0.105116 -0.023292 0.082766
11.03701 10.09077 8.54901 -0.126945 0.187102 -0.173883
13.44560 11.46037 11.27550 -0.032841 -0.061662 0.031506
10.46587 12.50155 7.76059 -0.046437 -0.146066 -0.152661
12.95436 13.80776 12.19927 0.075991 -0.048547 -0.031736
13.78201 13.51792 9.60164 -0.158749 -0.045286 0.049120
11.38610 12.83776 10.29476 -0.093727 -0.126490 0.013596
12.59992 11.08634 13.85022 -0.012764 0.088053 0.115419
10.20664 10.47656 13.07746 0.133921 -0.037201 0.088258
4.00170 1.76325 3.84670 0.005403 -0.071628 -0.015384
4.04352 6.62734 11.06129 0.063473 -0.084014 0.063854
0.58889 10.07076 6.00601 0.100802 -0.242103 0.108226
7.77727 2.08622 6.79953 -0.035587 0.197672 0.157950
6.55622 7.68758 3.13358 -0.004098 0.048713 0.122759
8.01697 13.98387 4.88863 0.307986 0.119985 -0.436763
5.49601 10.11488 5.89896 0.030723 -0.093022 -0.039481
10.36761 3.05181 0.20612 -0.020509 0.033193 0.055122
12.67333 1.97701 6.73329 0.067262 0.084158 0.013096
13.71099 9.15076 2.31685 0.040243 -0.002518 -0.116327
13.59054 6.56238 11.03015 0.096891 -0.079414 -0.049319
11.24071 12.58309 3.10689 -0.057883 -0.017911 0.166788
3.57384 1.15766 3.04043 0.007287 -0.057576 -0.076121
3.74328 6.00172 10.21674 -0.090224 -0.022084 -0.058355
0.45360 9.06139 6.41774 0.108879 -0.028895 -0.110984
7.62560 3.09979 6.41282 -0.006215 0.086104 0.115345
6.71744 6.68057 2.73224 -0.057879 -0.180244 0.033906
7.86733 0.27829 4.00457 0.073307 0.170380 -0.303945
5.45471 9.07814 6.26558 0.111604 -0.006615 -0.085268
10.79849 3.64090 13.77194 0.066343 0.047026 -0.091879
12.47918 2.99567 6.37067 0.099405 0.079135 -0.015526
13.87356 10.17279 2.67953 -0.052445 0.169803 -0.018759
13.17540 5.94193 10.22947 -0.037561 -0.034535 -0.078186
11.34666 11.55014 2.75399 -0.090404 -0.155329 0.079359
5.08162 1.81968 3.66902 0.096956 -0.009537 -0.096795
5.13071 6.74997 10.97197 0.024166 -0.002256 -0.061031
1.18825 9.94623 5.09955 0.027530 -0.006803 0.005481
8.41359 2.17344 7.68333 -0.079067 0.055616 0.086704
5.91527 7.55565 4.00907 -0.110105 -0.021683 0.039083
9.11499 13.76366 4.82492 0.374253 0.008595 -0.311726
6.08993 10.08804 4.98242 0.080960 0.083718 -0.043409
9.28649 3.00904 0.02592 -0.080871 0.034451 -0.050325
13.32860 2.10111 7.59993 0.018190 -0.068266 0.002367
13.08733 9.24115 1.42438 -0.134937 0.070132 -0.079629
0.29382 6.62985 10.85364 -0.021420 -0.010886 -0.073721
10.60194 12.51254 3.99173 0.023306 0.006871 0.088085
-----------------------------------------------------------------------------------
total drift: -0.087142 0.018937 -0.012468
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1789.8654489746 eV
energy without entropy= -1789.8770457016 energy(sigma->0) = -1789.86931455
d Force = 0.1678603E+00[ 0.976E-01, 0.238E+00] d Energy = 0.1678308E+00 0.295E-04
d Force = 0.9091473E+00[ 0.914E+00, 0.904E+00] d Ewald = 0.9085851E+00 0.562E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.167831 1 .order -0.167860 -0.238102 -0.097619
(g-gl).g = 0.539E+00 g.g = 0.543E+00 gl.gl = 0.754E+00
g(Force) = 0.543E+00 g(Stress)= 0.000E+00 ortho =-0.324E-03
gamma = 0.71518
trial = 0.43904
opt step = 0.74411 (harmonic = 0.74411) maximal distance =0.05436517
next E = -1789.899395 (d E = -0.20178)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.6283486E-02 (-0.1887623E+01)
number of electron 1151.9999974 magnetization
augmentation part 77.3129284 magnetization
free energy = -0.178987173431E+04 energy without entropy= -0.178988333164E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3264444E-01 (-0.4046518E-01)
number of electron 1151.9999975 magnetization
augmentation part 77.3133948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8810
0.8810
free energy = -0.178990437875E+04 energy without entropy= -0.178991597618E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3687580E-02 (-0.9790053E-03)
number of electron 1151.9999975 magnetization
augmentation part 77.3120123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
1.0183 1.8138
free energy = -0.178990069117E+04 energy without entropy= -0.178991228900E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1608014E-02 (-0.7950870E-03)
number of electron 1151.9999975 magnetization
augmentation part 77.3117131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
2.0398 0.8921 0.8921
free energy = -0.178989908316E+04 energy without entropy= -0.178991068154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1857978E-04 (-0.1806625E-03)
number of electron 1151.9999975 magnetization
augmentation part 77.3113567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
2.2321 0.9437 0.9437 0.7623
free energy = -0.178989910174E+04 energy without entropy= -0.178991070003E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2244138E-04 (-0.5875831E-04)
number of electron 1151.9999975 magnetization
augmentation part 77.3114517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.2965 1.0975 1.0975 0.8906 0.8906
free energy = -0.178989907930E+04 energy without entropy= -0.178991067757E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1599950E-04 (-0.4204522E-05)
number of electron 1151.9999975 magnetization
augmentation part 77.3114410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
2.6635 1.7151 1.1374 0.7997 0.9194 0.9194
free energy = -0.178989906330E+04 energy without entropy= -0.178991066154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.9406896E-05 (-0.2145081E-05)
number of electron 1151.9999975 magnetization
augmentation part 77.3114410 magnetization
free energy = -0.178989905389E+04 energy without entropy= -0.178991065215E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -86.9956 2 -86.5059 3 -86.9183 4 -86.5648 5 -86.9859
6 -87.0328 7 -87.1904 8 -87.0420 9 -86.8354 10 -87.0801
11 -86.4160 12 -86.9675 13 -87.1959 14 -86.5017 15 -86.9973
16 -86.5216 17 -86.8804 18 -86.4004 19 -86.9354 20 -86.9815
21 -86.4525 22 -86.9165 23 -86.9389 24 -87.0049 25 -87.1703
26 -86.4180 27 -87.1432 28 -87.0183 29 -86.3474 30 -87.0513
31 -87.0471 32 -87.0695 33 -86.9472 34 -87.0375 35 -86.6394
36 -86.4931 37 -87.1874 38 -87.0548 39 -87.0550 40 -87.0718
41 -87.0265 42 -87.0021 43 -87.0742 44 -86.8244 45 -86.5520
46 -86.9607 47 -86.9357 48 -86.9547 49 -86.4521 50 -86.5062
51 -86.5280 52 -87.0019 53 -86.4615 54 -86.9593 55 -87.0359
56 -87.1321 57 -87.0072 58 -87.1402 59 -87.0075 60 -86.5586
61 -87.1213 62 -86.5623 63 -87.0462 64 -86.4824 65 -87.0121
66 -86.2614 67 -86.4474 68 -86.3479 69 -87.0070 70 -86.9419
71 -86.9965 72 -86.9712 73 -72.9574 74 -72.9198 75 -72.9480
76 -72.9090 77 -72.8725 78 -72.8205 79 -72.8602 80 -72.9603
81 -73.0859 82 -73.0857 83 -72.8395 84 -73.1042 85 -73.1536
86 -72.9944 87 -72.9885 88 -72.9033 89 -73.0749 90 -72.8069
91 -72.8503 92 -72.8754 93 -72.8711 94 -73.0713 95 -73.0698
96 -73.0968 97 -73.1869 98 -72.8340 99 -72.8711 100 -72.9720
101 -72.8106 102 -72.8323 103 -72.6756 104 -72.8368 105 -72.9406
106 -72.8480 107 -73.0807 108 -72.9450 109 -72.7488 110 -72.8289
111 -72.9010 112 -72.8384 113 -72.9504 114 -72.9653 115 -72.9465
116 -72.9104 117 -72.9212 118 -73.0814 119 -72.8009 120 -73.0688
121 -73.1124 122 -72.8807 123 -73.1575 124 -72.6892 125 -72.8153
126 -73.0346 127 -72.7437 128 -72.9933 129 -73.0608 130 -73.0629
131 -73.1797 132 -73.0574 133 -73.1200 134 -72.7762 135 -72.8755
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689 10.4282 0.00000
690 10.4466 0.00000
691 10.4562 0.00000
692 10.4819 0.00000
693 10.4848 0.00000
694 10.4991 0.00000
695 10.5321 0.00000
696 10.5384 0.00000
697 10.5548 0.00000
698 10.5612 0.00000
699 10.5837 0.00000
700 10.5920 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
18.823 26.264 -0.000 0.000 0.001 -0.000 0.001 0.002
26.264 36.652 -0.000 0.001 0.001 -0.000 0.001 0.003
-0.000 -0.000 4.226 0.000 -0.000 7.879 0.001 -0.000
0.000 0.001 0.000 4.226 0.000 0.001 7.879 0.001
0.001 0.001 -0.000 0.000 4.226 -0.000 0.001 7.879
-0.000 -0.000 7.879 0.001 -0.000 14.700 0.001 -0.000
0.001 0.001 0.001 7.879 0.001 0.001 14.700 0.001
0.002 0.003 -0.000 0.001 7.879 -0.000 0.001 14.700
total augmentation occupancy for first ion, spin component: 1
13.653 -7.258 0.141 -0.076 0.080 -0.055 0.032 -0.031
-7.258 3.992 -0.093 0.044 -0.059 0.033 -0.019 0.020
0.141 -0.093 6.115 0.141 -0.092 -2.017 -0.055 0.037
-0.076 0.044 0.141 6.529 -0.084 -0.055 -2.180 0.026
0.080 -0.059 -0.092 -0.084 6.092 0.037 0.026 -2.008
-0.055 0.033 -2.017 -0.055 0.037 0.685 0.021 -0.014
0.032 -0.019 -0.055 -2.180 0.026 0.021 0.749 -0.009
-0.031 0.020 0.037 0.026 -2.008 -0.014 -0.009 0.683
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14078.76826-14031.30098-12740.94405 118.03654 117.42754 -146.04649
Hartree 8808.74309 8914.56771 8880.21636 50.54631 45.02590 -59.25111
E(xc) -5290.02854 -5289.14408 -5288.27816 0.60195 0.19364 -0.24760
Local -11533.52329-11686.80887-12780.26124 -153.74217 -153.77977 196.00116
n-local -1039.08613 -1054.73501 -981.58791 -3.96215 2.37386 -0.89707
augment 555.65743 557.06456 541.26871 -0.15975 -0.27172 0.91614
Kinetic 21101.23961 21096.91249 20806.41651 -10.33678 -10.98847 14.32369
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 61.4334587 43.7553880 -25.9702218 0.9839453 -0.0190222 4.7987182
in kB 33.1008306 23.5757471 -13.9929597 0.5301575 -0.0102493 2.5855871
external PRESSURE = 14.2278726 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.147E+02 0.139E+02 0.357E+02 -.163E+02 -.171E+02 -.401E+02 0.144E+01 0.319E+01 0.431E+01 -.993E-04 0.493E-03 0.300E-03
0.923E+01 0.367E+02 -.319E+01 -.971E+01 -.417E+02 0.500E+01 0.605E+00 0.500E+01 -.193E+01 -.187E-05 0.357E-03 0.183E-03
0.799E+01 -.330E+02 0.831E+01 -.869E+01 0.381E+02 -.101E+02 0.715E+00 -.508E+01 0.189E+01 -.465E-03 -.134E-02 0.114E-03
-.711E+01 0.363E+02 0.363E+01 0.778E+01 -.414E+02 -.551E+01 -.760E+00 0.504E+01 0.193E+01 -.366E-03 -.210E-03 -.236E-03
0.166E+02 -.244E+02 0.268E+02 -.174E+02 0.278E+02 -.310E+02 0.904E+00 -.318E+01 0.390E+01 -.199E-03 -.686E-03 0.127E-02
0.222E+01 0.375E+02 -.211E+01 -.226E+01 -.424E+02 0.373E+01 0.176E+00 0.506E+01 -.173E+01 -.198E-03 0.128E-02 0.528E-03
-.183E+02 -.140E+02 0.310E+02 0.205E+02 0.170E+02 -.353E+02 -.214E+01 -.295E+01 0.416E+01 0.175E-03 0.187E-04 0.209E-03
0.730E+01 -.360E+02 0.886E+01 -.807E+01 0.411E+02 -.106E+02 0.897E+00 -.505E+01 0.175E+01 0.490E-04 -.500E-03 -.251E-03
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0.159E+02 0.159E+02 0.331E+02 -.180E+02 -.190E+02 -.372E+02 0.202E+01 0.307E+01 0.407E+01 0.395E-03 0.432E-03 0.318E-03
-.654E+01 0.341E+02 0.153E+01 0.690E+01 -.393E+02 -.313E+01 -.479E+00 0.513E+01 0.169E+01 -.149E-03 -.164E-03 0.818E-03
-.424E+02 0.595E+01 0.761E+00 0.479E+02 -.571E+01 -.175E+01 -.539E+01 -.233E+00 0.888E+00 0.322E-03 -.464E-03 0.918E-03
-.384E+02 0.430E+01 0.884E+00 0.437E+02 -.375E+01 -.139E+01 -.538E+01 -.562E+00 0.456E+00 -.344E-03 0.554E-03 -.492E-04
-.125E+02 0.380E+01 0.375E+02 0.156E+02 -.453E+01 -.421E+02 -.303E+01 0.715E+00 0.457E+01 0.373E-04 -.538E-04 0.443E-03
-.143E+02 0.166E+01 -.320E+02 0.175E+02 -.107E+01 0.365E+02 -.324E+01 -.535E+00 -.445E+01 -.505E-03 -.145E-02 -.483E-04
0.179E+02 0.482E+01 -.362E+02 -.213E+02 -.561E+01 0.408E+02 0.322E+01 0.743E+00 -.443E+01 -.547E-03 0.489E-03 0.160E-03
-.430E+02 0.885E+01 -.650E+01 0.482E+02 -.998E+01 0.625E+01 -.487E+01 0.115E+01 -.609E-01 -.846E-03 -.103E-03 0.834E-03
-.151E+02 -.101E+01 0.398E+02 0.182E+02 0.890E+00 -.445E+02 -.297E+01 0.195E+00 0.465E+01 -.127E-03 0.106E-02 0.933E-03
0.389E+02 -.453E+01 0.130E+01 -.444E+02 0.440E+01 -.224E+01 0.539E+01 0.154E+00 0.875E+00 0.916E-04 -.128E-03 0.209E-03
-.151E+02 -.135E+01 -.313E+02 0.185E+02 0.201E+01 0.357E+02 -.329E+01 -.702E+00 -.438E+01 0.177E-03 -.671E-03 -.890E-04
0.149E+02 -.160E+01 0.350E+02 -.182E+02 0.220E+01 -.396E+02 0.309E+01 -.519E+00 0.452E+01 0.239E-03 -.496E-03 0.294E-03
-.403E+02 0.582E+01 0.326E+01 0.455E+02 -.554E+01 -.418E+01 -.532E+01 -.287E+00 0.860E+00 0.397E-03 0.300E-03 0.204E-03
0.159E+02 -.533E+01 -.392E+02 -.191E+02 0.487E+01 0.438E+02 0.315E+01 0.442E+00 -.444E+01 -.477E-03 0.261E-04 0.118E-02
-----------------------------------------------------------------------------------------------
-.778E+01 0.816E+01 0.515E+02 0.355E-12 -.286E-12 -.782E-13 0.774E+01 -.816E+01 -.514E+02 -.316E-02 0.949E-03 -.828E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47380 1.40436 0.06529 0.011778 0.049959 0.111507
3.88668 0.85532 5.41850 0.161568 -0.265391 0.208002
0.92742 3.86516 1.81277 0.004797 -0.358680 -0.077234
3.33366 3.41284 3.58412 -0.165239 0.266111 -0.054651
1.50568 1.37658 7.18892 0.087509 0.104874 -0.057334
3.86627 0.93208 12.64770 -0.147109 -0.005013 0.090860
0.92110 3.73084 9.07283 0.193134 0.278391 -0.342603
3.28552 3.31160 10.91859 -0.059314 0.200650 0.155701
1.49894 6.20443 0.03096 0.217117 0.221044 -0.087444
3.79886 5.74840 5.45964 -0.062890 -0.061055 0.221042
0.96293 8.65047 1.73622 0.123753 0.231519 -0.272502
3.21225 8.13858 3.61115 -0.055261 -0.121478 -0.060513
1.41160 6.20038 7.31595 0.079673 -0.417801 -0.048738
3.87503 5.69389 12.61668 0.075038 -0.205594 -0.002303
0.90845 8.70842 9.09055 0.006156 -0.142080 0.095477
3.33780 8.26169 10.78675 -0.069863 0.126553 0.010775
1.57533 11.03266 -0.00138 -0.082012 0.026226 0.182000
3.80675 10.47411 5.42037 -0.036311 0.104621 0.146851
0.87491 13.38261 1.84128 -0.003559 0.124439 -0.127054
3.23450 12.86256 3.65361 0.031271 -0.275154 0.031651
1.52938 10.97661 7.27868 0.010884 0.048038 -0.170433
3.92858 10.59876 12.57199 -0.063715 0.017500 -0.097072
0.91328 13.38715 9.02122 -0.186002 0.022189 -0.141098
3.31310 12.96845 10.81306 -0.186764 0.020790 0.165769
6.23423 1.35952 0.08936 -0.200089 -0.033455 0.260351
8.66702 1.18024 5.53674 0.034340 0.188120 -0.118010
5.71493 3.84520 1.81934 -0.039338 -0.146429 -0.034384
8.15139 3.48063 3.60764 0.136853 0.137008 0.032962
6.16621 1.47329 7.31007 -0.309784 -0.027113 0.023568
8.61788 0.92987 12.65045 -0.010210 -0.055664 -0.346386
5.61457 3.80316 9.08162 0.317401 0.119046 -0.058180
8.06476 3.41396 10.90064 -0.155700 0.124037 0.168799
6.24467 6.21219 0.00799 0.100072 0.067724 -0.257384
8.70271 5.82512 5.48380 0.159359 0.293729 0.072274
5.63954 8.55194 1.80347 0.046994 0.023327 -0.014193
8.20242 8.15628 3.69413 0.147445 -0.046189 -0.013983
6.22606 6.22340 7.26282 -0.010108 -0.166391 -0.055184
8.64976 5.84308 12.61793 -0.396284 -0.104043 -0.109735
5.70193 8.70900 9.05671 0.077155 0.099903 -0.191181
8.08154 8.22580 10.83250 0.122773 -0.214961 0.333694
6.27263 10.96683 0.00817 -0.019369 0.071457 0.156057
8.68345 10.59077 5.45406 -0.163109 -0.278780 0.031209
5.58245 13.28602 1.77307 0.144359 0.116557 -0.105396
7.91988 12.78738 3.54449 -0.148269 -0.008332 -0.254887
6.33874 11.03016 7.23797 0.018137 -0.332077 -0.016511
8.65922 10.58979 12.61274 0.180835 -0.052644 -0.015983
5.69286 13.40829 9.01462 -0.028886 -0.027196 -0.127948
8.05526 12.97937 10.82472 0.166385 -0.179566 0.314059
10.98259 1.36744 -0.02145 0.084217 -0.176461 0.223375
13.51286 1.11547 5.36259 -0.039585 -0.113669 0.014590
10.50752 3.97163 1.77302 0.080881 0.173784 0.032236
12.91199 3.47964 3.54581 -0.273513 -0.204676 -0.107674
11.05319 1.49031 7.31850 -0.137217 -0.086577 0.056625
13.45480 0.88869 12.66962 -0.043087 -0.173685 0.127810
10.47657 3.85104 9.15110 -0.024150 0.162614 -0.050421
12.90013 3.27372 10.90187 -0.124528 0.107882 0.019152
11.07037 6.32462 -0.00540 0.183395 -0.088666 -0.054962
13.40763 5.87365 5.42676 0.153263 0.215250 0.289855
10.43628 8.64928 1.75997 -0.247606 -0.012499 0.207585
12.76244 8.30877 3.63090 -0.186558 -0.023279 0.031758
11.04516 6.21290 7.33776 -0.127626 -0.235977 0.101053
13.48306 5.68497 12.61915 -0.161536 -0.168904 0.017227
10.47431 8.67080 9.05974 0.154729 -0.201737 0.104575
12.92015 8.22250 10.78129 -0.047434 0.097208 0.088490
11.04939 11.05385 14.33582 -0.043914 0.077410 -0.052679
13.35164 10.59374 5.46755 -0.098636 0.246460 -0.239390
10.32124 13.38092 1.75398 0.029105 -0.076310 -0.060543
12.89700 13.01353 3.66344 0.130923 0.185251 0.170674
11.04135 11.07756 7.25418 0.224143 0.044552 0.228042
13.51046 10.54619 12.61888 -0.060827 -0.097373 -0.058062
10.49315 13.43399 9.08011 0.117536 0.289693 0.012440
12.90509 12.92196 10.83816 0.269018 -0.011691 -0.069820
1.44888 0.44884 1.37953 0.039071 0.025334 0.000808
0.93496 2.85254 0.53627 0.048689 0.232253 0.107123
3.35479 4.27613 4.96919 0.000516 -0.082565 -0.000730
4.21644 4.11734 2.38182 0.038235 0.019963 0.053568
1.78728 3.31625 3.07272 0.073628 -0.026413 0.024226
3.01937 1.46485 6.65343 0.065210 0.053407 -0.048501
0.65565 0.84489 5.90285 0.071041 0.059601 0.085875
1.40898 0.46689 8.52578 -0.045121 -0.056887 0.052424
3.86352 1.86164 11.31597 0.021128 -0.031543 -0.043270
1.04047 2.84875 7.71585 -0.000211 0.032312 -0.062172
3.27440 4.21097 12.26956 -0.054779 -0.003242 -0.000527
4.15693 4.00126 9.73646 -0.314371 0.127550 0.166298
1.78328 3.19173 10.32825 -0.024410 -0.138772 0.039152
2.98891 1.52520 13.88163 0.109461 -0.024459 -0.034190
0.59885 0.83136 13.20965 -0.011232 -0.069097 -0.073572
1.52989 5.28656 1.36395 0.083063 0.177546 -0.066384
3.74649 6.70279 4.15151 -0.021004 0.004882 -0.077589
0.92518 7.66090 0.44299 -0.027021 -0.078121 -0.008088
3.12563 9.06864 4.93694 -0.049616 -0.182427 -0.042169
4.13199 8.72012 2.40256 -0.166360 0.040118 0.138434
1.72907 7.97431 2.99494 0.150080 -0.188580 0.187148
2.91873 6.26338 6.72667 0.107546 0.089064 -0.015338
0.51280 5.68627 6.05826 0.104047 0.026425 0.076218
1.36700 5.23468 8.63166 -0.052872 -0.006480 -0.074336
0.95342 7.65326 7.84113 -0.094877 0.315679 0.094179
3.37913 9.13385 12.16025 0.003800 0.074064 -0.005797
4.17687 8.95600 9.54260 -0.188394 0.035076 0.174349
1.76987 8.13918 10.34504 -0.026812 -0.036511 -0.031734
3.00313 6.34995 13.81792 -0.176641 0.139234 0.114720
0.59190 5.54327 13.25027 0.068927 -0.073700 -0.043036
1.74255 10.01414 1.24769 -0.074141 -0.211156 0.026669
3.72750 11.38282 4.07795 -0.129787 0.367373 -0.268311
0.92435 12.41761 0.53821 0.150476 -0.042918 0.032628
3.33723 13.74629 5.01260 0.085185 0.084251 0.005303
4.08119 13.39846 2.36383 -0.196083 0.056867 -0.013390
1.71039 12.81848 3.11002 -0.017383 -0.023175 0.126997
3.06202 11.10353 6.72776 -0.077303 0.086294 -0.119861
1.55433 10.11899 8.66682 -0.043263 0.003885 -0.036811
3.89838 11.51947 11.23315 0.026801 -0.041683 0.010523
0.97436 12.44641 7.70005 -0.055103 -0.021693 -0.042868
3.30600 13.87488 12.17350 0.081846 -0.227692 -0.285263
4.18084 13.57161 9.58229 -0.016159 0.099923 -0.067884
1.78660 12.84830 10.27162 0.265673 -0.088558 0.148078
3.04602 11.26825 13.75807 0.242454 0.095123 -0.117635
0.64167 10.46426 13.18222 0.092766 -0.103923 -0.078225
6.12160 0.40195 1.40694 -0.017418 -0.099287 0.022099
8.78477 2.09128 4.13834 -0.073432 0.191145 0.138655
5.70505 2.81991 0.55777 0.042207 0.016144 0.022425
8.04824 4.47772 4.89153 -0.155845 -0.147279 -0.168164
9.01272 4.13802 2.40919 -0.113877 -0.007883 0.049036
6.64672 3.25774 3.02864 -0.165085 -0.028273 -0.056708
5.38883 0.77196 6.06341 -0.029825 0.015221 -0.032578
6.29586 0.46558 8.58316 -0.089449 -0.129590 0.061903
8.57613 1.96440 11.38965 0.024375 -0.259785 0.125453
5.37259 2.80257 7.84198 -0.137935 -0.097611 0.034093
8.09828 4.36617 12.21803 -0.026344 0.060832 0.068793
8.97898 4.05376 9.72799 0.029341 0.046682 -0.056478
6.57594 3.26887 10.28185 -0.136007 -0.076253 -0.094153
7.76212 1.45253 13.93929 0.211335 0.079907 0.019250
5.37372 0.80904 13.21223 0.182060 -0.042568 -0.002484
6.32032 5.25240 1.31032 0.113188 -0.073758 0.160961
8.98782 6.83375 4.24684 0.015073 -0.173443 0.167863
5.62051 7.64216 0.43476 -0.030276 0.054585 0.135177
8.15857 9.12194 5.00841 0.161313 0.155486 0.263415
8.93571 8.75957 2.36671 0.157400 0.067069 -0.087366
7.70932 6.39484 6.64147 0.207328 0.158069 0.034574
5.31220 5.68980 6.03106 0.234947 0.047042 0.016302
6.22875 5.20824 8.53067 -0.098929 -0.110446 0.001706
8.59557 6.74616 11.27100 -0.100330 0.124147 -0.102102
5.69946 7.64896 7.81364 -0.097677 0.183655 0.077174
8.12512 9.12941 12.17688 -0.001993 -0.155529 -0.108762
8.95814 8.80536 9.60414 -0.095769 0.054078 -0.063398
6.55456 8.12820 10.30860 -0.036535 -0.125826 0.090915
7.76109 6.42298 13.84696 0.050120 0.126778 -0.084697
5.38841 5.50663 13.21531 -0.088178 -0.001025 -0.008126
6.18192 10.01609 1.32494 -0.018441 -0.060966 -0.006662
8.59305 11.40740 4.05638 -0.068146 -0.066135 -0.118373
5.66572 12.42548 0.40337 0.046350 -0.097367 0.035605
8.75519 13.35026 2.22931 -0.210425 -0.139666 -0.031778
6.41858 12.57267 2.96683 0.071651 -0.016371 0.191452
7.86513 11.24126 6.69845 0.180800 0.074692 -0.087880
6.39277 10.08823 8.58255 -0.097940 0.101475 -0.124489
8.59653 11.52463 11.29323 -0.073365 0.137436 -0.062590
5.70949 12.44619 7.70136 -0.091859 0.210041 0.116313
7.99673 13.90341 12.15666 0.005706 -0.000665 -0.062274
8.98974 13.60356 9.65820 -0.052540 0.083636 -0.061321
6.56676 12.81636 10.24402 -0.263643 -0.149949 -0.142842
7.81604 11.10785 13.89990 -0.045879 0.113699 0.074126
5.44498 10.41323 13.11047 0.022660 -0.028457 -0.062693
10.77617 0.51730 1.36063 -0.038513 0.028928 -0.003616
13.51124 2.04810 4.01515 -0.003241 0.131935 -0.026377
12.88713 4.46710 4.84025 -0.029516 -0.181741 -0.046232
13.77637 4.05547 2.30633 0.093164 0.181990 -0.026884
11.39311 3.34182 2.98917 0.168456 -0.078374 0.019875
10.19685 0.91510 6.05335 0.111742 -0.057145 0.292049
11.08140 0.48747 8.59818 -0.097706 -0.221606 0.161586
13.39039 1.80232 11.32962 -0.027000 -0.091481 -0.025460
10.36536 2.86564 7.87894 -0.080606 0.112541 0.084886
12.94832 4.17313 12.26044 0.021280 0.028379 -0.059063
13.78036 3.78289 9.62126 -0.355604 -0.083957 0.121298
11.37410 3.26219 10.35864 0.001773 -0.202071 0.195114
12.55372 1.40379 13.91382 -0.053212 -0.038624 0.063181
10.15708 0.71049 13.09984 -0.003325 -0.129063 -0.047628
11.05971 5.45975 1.36888 -0.077115 -0.117793 0.013525
13.42306 6.92962 4.20669 -0.047244 0.231775 -0.146060
10.51383 7.78791 0.39036 -0.052746 0.031701 -0.100124
12.50969 9.30229 4.90943 0.027212 -0.031395 -0.153676
11.30437 7.99175 2.96222 0.154187 0.000468 -0.026070
12.51893 6.36349 6.69961 0.134447 0.065818 -0.098177
10.12178 5.51308 6.20133 -0.033040 -0.057494 0.054735
11.10585 5.26932 8.66724 0.025873 0.099813 -0.044839
10.49108 7.66394 7.78026 -0.037015 0.004710 0.032263
13.02505 9.06772 12.16946 0.016145 -0.025244 0.031654
13.74306 8.91820 9.53999 0.084066 0.110738 -0.035649
11.36077 8.14893 10.31729 -0.147500 0.012130 -0.133275
12.58242 6.36428 13.79708 -0.056693 0.041533 0.002633
10.16933 5.74694 13.14542 0.286227 -0.080666 0.101916
10.92337 10.12654 1.29851 0.069579 0.181817 -0.064795
13.59541 11.65650 4.25224 -0.045205 0.105602 0.000015
10.51784 12.52932 0.35797 0.079484 -0.069379 0.058553
12.86194 14.08021 4.89971 0.105815 0.080536 -0.015993
13.72653 13.52416 2.34999 -0.046486 0.108298 0.050478
12.56185 11.26029 6.72056 -0.346322 0.137853 0.256877
10.20485 10.53026 5.97585 0.196278 -0.024410 0.080030
11.03243 10.08975 8.54729 -0.098813 0.297984 -0.273956
13.44470 11.45805 11.27657 -0.064439 0.009204 -0.011530
10.46657 12.50319 7.75924 -0.034988 -0.179033 -0.159957
12.95808 13.80562 12.19878 0.047030 -0.085033 -0.072251
13.78275 13.51429 9.59825 -0.196937 -0.070816 0.078167
11.38564 12.83768 10.29468 -0.155134 -0.140198 0.004092
12.59859 11.08461 13.85178 -0.054924 0.094138 0.146310
10.20722 10.47645 13.07729 0.047108 -0.043249 0.043207
4.00294 1.76383 3.84798 0.089973 -0.124421 -0.054902
4.04102 6.62794 11.06185 0.220032 -0.110297 0.045023
0.58409 10.06960 6.00350 0.237903 -0.387390 0.298441
7.77119 2.08860 6.80583 0.032690 0.284390 0.117719
6.55811 7.68893 3.13709 -0.016097 -0.043676 -0.009359
8.03926 13.99350 4.87303 0.147202 -0.006798 -0.400102
5.49473 10.11815 5.89546 0.050295 -0.202284 0.105933
10.36746 3.04908 0.20559 -0.056201 0.112971 0.098815
12.67061 1.97605 6.73595 0.136221 0.133242 -0.166249
13.71096 9.14995 2.31508 0.058812 0.090438 -0.080002
13.58920 6.56361 11.03054 0.241207 -0.139593 -0.140733
11.24257 12.58377 3.11330 -0.086522 -0.102199 0.003565
3.57406 1.16337 3.03905 -0.003239 -0.091591 -0.080622
3.74055 6.00691 10.21505 -0.102770 -0.054289 -0.069426
0.45173 9.05487 6.41072 0.121618 0.053619 -0.128014
7.61615 3.10498 6.42396 0.020031 0.042490 0.100956
6.72410 6.67751 2.74050 -0.090396 -0.091280 0.052872
7.88192 0.28189 3.98907 0.084308 0.183487 -0.315319
5.45114 9.07578 6.25737 0.137466 0.108605 -0.105066
10.80126 3.63476 13.77076 0.063611 0.065814 -0.091107
12.47489 2.99681 6.37613 0.126175 0.049988 -0.006414
13.88053 10.17455 2.67262 -0.080898 0.123811 -0.017108
13.17387 5.94695 10.22546 -0.029157 -0.040887 -0.039729
11.35208 11.54687 2.76332 -0.120726 -0.062090 0.099774
5.08456 1.81430 3.67017 0.054948 0.004260 -0.096101
5.13254 6.74532 10.97187 -0.093271 -0.004712 -0.051476
1.17848 9.94932 5.09680 0.100845 -0.014648 -0.074454
8.40254 2.17442 7.69215 -0.032735 0.058771 0.105527
5.92179 7.56082 4.01219 -0.191099 -0.047012 0.127899
9.13351 13.77520 4.80218 0.422548 0.016448 -0.309534
6.08422 10.09498 4.97932 0.147904 0.075007 -0.120307
9.28488 3.01484 0.02963 -0.064314 0.023280 -0.069987
13.32263 2.09472 7.60181 0.083985 -0.044160 0.083869
13.09202 9.23903 1.42122 -0.177207 0.079645 -0.121018
0.29680 6.62428 10.85390 -0.134951 -0.001615 -0.064630
10.61029 12.51790 3.99881 -0.056746 -0.014080 0.175793
-----------------------------------------------------------------------------------
total drift: -0.046409 0.008086 0.043017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1789.8990538923 eV
energy without entropy= -1789.9106521480 energy(sigma->0) = -1789.90291998
d Force = 0.3358417E-01[-0.665E-03, 0.678E-01] d Energy = 0.3360492E-01-0.207E-04
d Force = 0.6387409E+00[ 0.642E+00, 0.635E+00] d Ewald = 0.6385845E+00 0.156E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.9026976E-01 (-0.3863586E+01)
number of electron 1151.9999962 magnetization
augmentation part 77.3020037 magnetization
free energy = -0.178998933306E+04 energy without entropy= -0.179000093279E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6841337E-01 (-0.8224982E-01)
number of electron 1151.9999963 magnetization
augmentation part 77.3139001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8907
0.8907
free energy = -0.179005774643E+04 energy without entropy= -0.179006934646E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.7411639E-02 (-0.1781552E-02)
number of electron 1151.9999963 magnetization
augmentation part 77.3079248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
1.0179 1.8707
free energy = -0.179005033479E+04 energy without entropy= -0.179006193592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3180731E-02 (-0.1476960E-02)
number of electron 1151.9999963 magnetization
augmentation part 77.3046573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
2.0278 0.9397 0.8820
free energy = -0.179004715406E+04 energy without entropy= -0.179005875601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1762055E-03 (-0.3915887E-03)
number of electron 1151.9999963 magnetization
augmentation part 77.3052278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
2.1610 0.8448 0.8448 0.7570
free energy = -0.179004733027E+04 energy without entropy= -0.179005893171E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4721347E-04 (-0.6731190E-04)
number of electron 1151.9999963 magnetization
augmentation part 77.3054324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.2142 1.1282 1.1282 0.8799 0.8799
free energy = -0.179004728305E+04 energy without entropy= -0.179005888437E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3328014E-04 (-0.7064428E-05)
number of electron 1151.9999963 magnetization
augmentation part 77.3056981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
2.6647 1.5355 1.2787 0.8496 0.8722 0.8722
free energy = -0.179004724977E+04 energy without entropy= -0.179005885085E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.1597678E-04 (-0.3185846E-05)
number of electron 1151.9999963 magnetization
augmentation part 77.3057747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
2.6380 1.6958 1.6958 0.9951 0.9159 0.8708 0.8708
free energy = -0.179004723380E+04 energy without entropy= -0.179005883480E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.8054776E-06 (-0.4083917E-05)
number of electron 1151.9999963 magnetization
augmentation part 77.3057747 magnetization
free energy = -0.179004723299E+04 energy without entropy= -0.179005883403E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -87.0288 7 -87.2053 8 -87.0326 9 -86.8010 10 -87.0925
11 -86.4015 12 -86.9244 13 -87.2314 14 -86.5274 15 -86.9835
16 -86.5231 17 -86.8862 18 -86.4239 19 -86.9361 20 -86.9575
21 -86.4718 22 -86.8936 23 -86.9573 24 -86.9667 25 -87.1526
26 -86.4160 27 -87.1093 28 -86.9770 29 -86.3621 30 -87.0236
31 -87.0829 32 -87.1142 33 -86.9759 34 -87.0531 35 -86.6466
36 -86.5317 37 -87.2129 38 -87.0973 39 -87.0760 40 -87.0815
41 -87.0362 42 -86.9745 43 -87.0800 44 -86.7792 45 -86.5728
46 -86.9891 47 -86.9020 48 -86.9352 49 -86.4446 50 -86.5275
51 -86.5355 52 -86.9814 53 -86.4710 54 -86.9473 55 -87.0517
56 -87.1002 57 -86.9975 58 -87.1440 59 -86.9932 60 -86.5498
61 -87.1423 62 -86.5653 63 -87.0587 64 -86.5004 65 -86.9942
66 -86.2805 67 -86.4522 68 -86.3562 69 -86.9394 70 -86.9486
71 -86.9761 72 -86.9679 73 -72.9608 74 -72.9264 75 -72.9515
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81 -73.0621 82 -73.1067 83 -72.8527 84 -73.1092 85 -73.1459
86 -73.0080 87 -72.9860 88 -72.8350 89 -73.0529 90 -72.7810
91 -72.8177 92 -72.8804 93 -72.8431 94 -73.0949 95 -73.1009
96 -73.1280 97 -73.1736 98 -72.8128 99 -72.8762 100 -72.9820
101 -72.8266 102 -72.8144 103 -72.6776 104 -72.8586 105 -72.9512
106 -72.8353 107 -73.0397 108 -72.9253 109 -72.7785 110 -72.8206
111 -72.8691 112 -72.8587 113 -72.9334 114 -72.9195 115 -72.9198
116 -72.8973 117 -72.9094 118 -73.0798 119 -72.7828 120 -73.0680
121 -73.0753 122 -72.8792 123 -73.1297 124 -72.7228 125 -72.8121
126 -73.0322 127 -72.7739 128 -73.0484 129 -73.0927 130 -73.0987
131 -73.1307 132 -73.0296 133 -73.0925 134 -72.8050 135 -72.8800
136 -72.9191 137 -72.9433 138 -73.0811 139 -73.0841 140 -73.1839
141 -73.0747 142 -73.2058 143 -72.9701 144 -73.0745 145 -73.1499
146 -73.0368 147 -72.8822 148 -72.9282 149 -73.0372 150 -73.0020
151 -72.6084 152 -73.0063 153 -72.8911 154 -72.8788 155 -72.9500
156 -72.8822 157 -72.9466 158 -72.9969 159 -72.8896 160 -73.0083
161 -72.9259 162 -72.7231 163 -72.8423 164 -73.1274 165 -72.9346
166 -72.8493 167 -72.8450 168 -72.8931 169 -73.0071 170 -72.8766
171 -72.9145 172 -73.1883 173 -73.0857 174 -72.8821 175 -72.7661
176 -72.7867 177 -73.0172 178 -73.0274 179 -72.6489 180 -72.8342
181 -73.1242 182 -73.0721 183 -73.1215 184 -73.1058 185 -72.8150
186 -72.8444 187 -72.9448 188 -72.9202 189 -73.0944 190 -73.0610
191 -72.6134 192 -72.7446 193 -72.7332 194 -72.7995 195 -72.8242
196 -73.0121 197 -72.9827 198 -72.8945 199 -72.9139 200 -72.8860
201 -72.9116 202 -72.9689 203 -72.9733 204 -72.9510 205 -50.1235
206 -50.0302 207 -49.9394 208 -49.9789 209 -50.1469 210 -50.3427
211 -50.1319 212 -50.0493 213 -50.1022 214 -50.0952 215 -50.0976
216 -50.0100 217 -34.4485 218 -34.3966 219 -34.3701 220 -34.4118
221 -34.4769 222 -35.4481 223 -34.4965 224 -34.3421 225 -34.4808
226 -34.4105 227 -34.4143 228 -34.3468 229 -34.4670 230 -34.3857
231 -34.4203 232 -34.4695 233 -34.5564 234 -35.3446 235 -34.5886
236 -34.3890 237 -34.5580 238 -34.5154 239 -34.3974 240 -34.5257
E-fermi : 1.6551 XC(G=0): -8.8649 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14100.91537-14021.63918-12733.84021 120.56782 121.54252 -136.40903
Hartree 8800.89908 8917.37501 8882.04706 51.68434 46.09851 -54.39719
E(xc) -5289.74380 -5288.96064 -5288.11028 0.57114 0.17408 -0.25529
Local -11504.64943-11698.95693-12788.37898 -157.65755 -158.89172 181.78714
n-local -1040.76598 -1054.20956 -981.20730 -3.62055 2.81997 -0.52017
augment 555.69993 556.97890 541.21629 -0.17157 -0.28667 0.88753
Kinetic 21100.29050 21095.62628 20805.70892 -9.77995 -10.82663 13.85492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 58.0144911 43.4134279 -25.3649354 1.5936771 0.6300494 4.9478894
in kB 31.2586639 23.3914963 -13.6668266 0.8586858 0.3394756 2.6659617
external PRESSURE = 13.6611112 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.836E+01 0.746E+01 0.485E+02 -.391E-13 0.106E-11 -.767E-12 0.827E+01 -.747E+01 -.484E+02 0.895E-02 0.921E-03 -.441E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47344 1.40558 0.06528 0.027535 0.072416 0.106975
3.89209 0.85304 5.42101 0.144614 -0.319256 -0.002489
0.92974 3.86468 1.81260 -0.002100 -0.110949 -0.038163
3.33660 3.41326 3.58440 -0.130044 0.273983 -0.146559
1.51153 1.37894 7.18475 0.034970 0.054665 0.061042
3.86470 0.93019 12.64875 0.055658 -0.051609 -0.001655
0.92124 3.73034 9.07010 0.059490 0.229632 -0.217489
3.28364 3.31398 10.92148 -0.119750 0.065891 0.206707
1.50237 6.20804 0.02611 0.067121 0.105791 0.103572
3.79999 5.74885 5.46181 0.003705 -0.056326 0.088679
0.96167 8.64997 1.73510 0.175146 0.080467 -0.245712
3.20998 8.13693 3.60879 -0.134171 -0.132163 0.081525
1.41171 6.19952 7.31557 0.112270 -0.208526 0.021839
3.87434 5.69192 12.61701 0.012920 -0.195639 0.008440
0.91270 8.70972 9.09400 -0.084137 -0.061292 0.008525
3.33917 8.26217 10.78552 -0.136061 0.110067 0.118423
1.57773 11.03230 -0.00160 0.045536 -0.026853 0.149211
3.80610 10.47695 5.42109 -0.085716 -0.042844 -0.062483
0.87602 13.38336 1.84149 -0.045904 0.106905 -0.042662
3.23491 12.85841 3.65418 -0.029474 0.015040 -0.110450
1.52913 10.97145 7.27426 0.075398 0.070348 -0.059720
3.92914 10.60044 12.56904 0.006930 -0.020279 -0.123338
0.91222 13.38507 9.01342 -0.132056 0.003394 0.106747
3.31127 12.96763 10.81024 -0.067747 -0.006207 0.128246
6.23515 1.35889 0.09224 -0.038757 -0.030511 0.211777
8.66191 1.18646 5.54381 0.076215 0.168543 -0.131551
5.71761 3.84525 1.81807 -0.088669 -0.071547 0.010874
8.15069 3.48147 3.60722 -0.008846 0.085566 0.085943
6.16057 1.47577 7.31361 -0.276576 -0.078456 0.127341
8.61692 0.92486 12.64668 0.024314 0.039992 -0.143353
5.61163 3.80563 9.08306 0.085927 0.082748 -0.003026
8.06151 3.41561 10.90198 -0.131280 -0.060086 0.197176
6.24586 6.21367 0.00356 0.060805 0.053551 0.039204
8.70560 5.82639 5.48699 0.019998 0.042160 0.055507
5.63742 8.54872 1.80659 -0.035990 -0.021271 0.026348
8.20383 8.15637 3.69588 0.179399 0.018240 0.109716
6.22586 6.22688 7.26468 0.086235 -0.095085 -0.118050
8.64406 5.84155 12.61675 -0.027655 -0.072586 -0.019322
5.70370 8.71403 9.05678 -0.080870 0.067085 -0.090119
8.08046 8.21974 10.83334 0.010153 -0.023377 0.201410
6.27087 10.96566 0.01046 -0.027631 0.001384 0.061408
8.68664 10.58644 5.45608 -0.004419 -0.073876 0.010377
5.58238 13.28338 1.77182 -0.002767 0.120931 0.046380
7.91536 12.77929 3.54683 -0.066446 0.019198 -0.263646
6.34201 11.02634 7.23598 0.082854 -0.160454 -0.075939
8.65949 10.58724 12.61290 0.112321 -0.044544 -0.028627
5.69226 13.40678 9.00955 -0.106103 -0.071022 0.085970
8.05392 12.97740 10.82634 0.014462 -0.161941 0.086274
10.97615 1.36238 -0.01736 0.061520 -0.131225 0.124412
13.51484 1.11730 5.36420 0.055314 0.032016 -0.045001
10.50936 3.97093 1.77566 0.006776 0.211612 -0.029218
12.91345 3.47618 3.54316 -0.195449 -0.020882 -0.077548
11.05150 1.48938 7.31475 -0.086815 0.019514 0.388930
13.45012 0.88432 12.67386 0.018111 -0.089155 -0.033092
10.47564 3.85160 9.15448 0.016548 0.130748 -0.007056
12.89650 3.27091 10.90042 0.018142 0.048620 0.113521
11.07144 6.32573 -0.00851 0.112409 -0.053437 0.108556
13.41005 5.87871 5.42611 0.077906 0.037398 0.092624
10.43283 8.64759 1.76152 -0.143128 0.156240 -0.001842
12.75829 8.31402 3.62755 -0.126604 0.020574 0.007415
11.04516 6.20847 7.34062 0.010748 -0.161811 -0.003005
13.48241 5.68365 12.61826 -0.122128 -0.188643 0.008089
10.47573 8.66762 9.06187 0.029646 0.038495 -0.115662
12.92472 8.22444 10.77881 -0.085320 0.076883 0.112321
11.04453 11.05486 14.33495 0.053749 0.074221 0.136184
13.35147 10.59607 5.46951 -0.142561 0.264909 -0.203583
10.31687 13.37679 1.76077 -0.054332 -0.072970 -0.082936
12.89787 13.01853 3.66648 0.193953 0.099469 0.099707
11.04700 11.08069 7.25378 0.021883 0.039322 0.178465
13.50875 10.54534 12.62036 -0.005629 -0.077023 0.030952
10.49559 13.43849 9.08079 -0.075033 -0.002512 -0.105964
12.90610 12.91950 10.83489 0.158685 -0.043743 0.006920
1.44715 0.45032 1.38054 0.043351 0.048546 -0.032325
0.93876 2.85685 0.53898 0.075371 0.034357 -0.054524
3.35707 4.27546 4.96940 0.020000 -0.032091 0.057839
4.21922 4.12365 2.38049 -0.007525 -0.045812 0.113205
1.78895 3.31700 3.07155 0.149075 -0.045705 0.089691
3.02596 1.46151 6.65200 -0.006441 0.101024 0.053631
0.66111 0.84806 5.90056 -0.000926 0.066502 0.044927
1.40737 0.46570 8.52199 -0.039826 -0.005773 -0.014735
3.86056 1.86113 11.31624 0.016985 -0.005953 -0.022567
1.04230 2.84990 7.71293 0.029127 0.010400 -0.089385
3.27053 4.20736 12.27584 -0.040750 0.075114 0.034556
4.15238 4.01140 9.74704 -0.061374 0.132776 -0.015161
1.78292 3.18949 10.32610 -0.033556 -0.110510 0.023697
2.99180 1.52053 13.88168 -0.047704 0.013889 0.078162
0.59711 0.83248 13.20954 -0.002225 -0.040150 -0.026267
1.53233 5.28849 1.36139 0.069130 0.135538 -0.086830
3.74147 6.70305 4.15169 0.027986 -0.093988 -0.004206
0.92066 7.65870 0.44180 -0.025038 -0.002468 0.018587
3.12241 9.06787 4.93394 0.021788 -0.013848 0.041651
4.12768 8.71850 2.40625 0.020323 0.072983 -0.008211
1.72731 7.97029 2.99577 0.056254 -0.149285 0.091126
2.92236 6.26404 6.72767 -0.008230 0.083404 0.079867
0.51364 5.68794 6.05876 0.126293 0.033182 0.040515
1.36237 5.23483 8.63148 -0.029614 0.036811 -0.093497
0.95554 7.65903 7.84310 -0.036176 0.072638 -0.014911
3.37792 9.13486 12.15942 0.005528 0.077658 -0.001882
4.17420 8.95940 9.54548 -0.020620 0.047515 0.049602
1.76732 8.13900 10.34722 0.109236 -0.071200 0.060468
3.00272 6.35510 13.81653 -0.031865 0.127137 0.019069
0.59124 5.54352 13.25195 0.028513 -0.082870 -0.114973
1.74488 10.00793 1.24503 -0.026129 -0.102556 -0.034049
3.72560 11.38540 4.07433 -0.048250 0.077092 -0.124080
0.92890 12.41395 0.54261 0.125352 0.012615 0.041176
3.34688 13.74272 5.01253 0.081236 0.106590 0.035757
4.07418 13.39997 2.35840 -0.065115 0.002543 -0.009321
1.70752 12.82121 3.11503 -0.005669 -0.014916 0.121273
3.06335 11.10559 6.72527 -0.161612 0.101312 -0.066402
1.55948 10.11955 8.66658 -0.049807 0.005386 -0.053912
3.90041 11.51849 11.22879 0.012775 -0.023604 -0.005746
0.97909 12.44336 7.69668 -0.081716 -0.050789 -0.108967
3.31031 13.87152 12.16998 0.084718 -0.150203 -0.198463
4.17892 13.57526 9.58068 0.044812 0.069322 -0.114375
1.78719 12.84757 10.27138 0.073781 -0.040068 -0.021588
3.04978 11.27507 13.75264 0.089111 0.069136 -0.004366
0.64393 10.46491 13.18259 -0.010772 -0.097478 -0.113469
6.11990 0.39867 1.40728 0.013866 -0.068601 0.033977
8.78358 2.09783 4.14761 -0.041601 0.195073 0.136657
5.70907 2.81967 0.55990 0.024311 -0.009416 -0.027614
8.04358 4.47662 4.88821 -0.074981 0.148430 0.020846
9.01101 4.13528 2.41293 0.071822 0.040956 -0.107351
6.64395 3.25660 3.02772 -0.055703 -0.056893 0.010154
5.39369 0.77368 6.06326 -0.010985 -0.013065 -0.047506
6.29508 0.46200 8.58307 -0.055924 -0.002375 -0.016325
8.57231 1.96123 11.39201 -0.022103 -0.037869 -0.018251
5.35826 2.79660 7.85193 -0.142378 -0.053928 0.034141
8.09432 4.36613 12.22076 -0.065020 0.007873 0.040192
8.97798 4.05572 9.73197 0.036962 0.066662 -0.054636
6.57331 3.26913 10.27890 -0.052832 -0.075344 -0.023557
7.76719 1.45053 13.94054 0.094554 0.052472 0.046699
5.37769 0.81207 13.21463 -0.003189 -0.066206 -0.119404
6.32765 5.25141 1.31125 0.120319 0.047470 -0.007903
8.99077 6.83519 4.25409 0.034377 -0.095422 0.081515
5.61694 7.64206 0.43787 0.010296 -0.066543 0.071683
8.16216 9.12283 5.01632 0.105317 -0.121344 0.090770
8.93476 8.75715 2.36547 0.051129 0.050350 0.002512
7.71239 6.39944 6.64365 0.125356 0.138568 0.083822
5.31732 5.69593 6.02991 0.126853 0.029255 -0.036677
6.22540 5.20583 8.52629 -0.075214 -0.080392 0.022510
8.59360 6.74531 11.27041 -0.059236 -0.036584 -0.079655
5.69860 7.65316 7.81671 -0.078692 0.099325 0.022309
8.12701 9.12449 12.17548 0.027561 -0.058757 -0.041040
8.95500 8.80214 9.60319 -0.031923 0.011395 -0.061097
6.54791 8.12850 10.31175 0.100011 -0.115700 0.121227
7.76064 6.42962 13.84215 0.011126 0.140965 -0.048962
5.38712 5.50693 13.21705 -0.101395 -0.038696 -0.061950
6.17489 10.00955 1.32413 0.036405 0.083281 -0.043156
8.58911 11.39933 4.05304 -0.063184 -0.114463 -0.021842
5.66365 12.42412 0.40320 0.063639 -0.130660 0.026024
8.74708 13.34157 2.23104 -0.068800 -0.154092 -0.145383
6.41459 12.56818 2.97128 -0.054730 0.009771 0.127881
7.87271 11.24109 6.69995 0.018229 0.072480 -0.042018
6.39479 10.09006 8.57930 -0.090975 0.044131 -0.037054
8.59262 11.52431 11.29268 -0.023517 0.004570 0.041384
5.71272 12.44473 7.70144 -0.082717 0.084380 -0.034822
7.99321 13.90396 12.15237 -0.037167 -0.059594 -0.011038
8.98821 13.60354 9.65932 0.023546 0.078899 -0.084145
6.56294 12.81049 10.24037 -0.130017 -0.117450 -0.092380
7.81494 11.10825 13.90129 -0.009314 0.064372 0.035765
5.44788 10.41313 13.10651 -0.001738 -0.006231 -0.018363
10.76245 0.51659 1.36302 -0.031210 -0.044305 0.081975
13.51569 2.04901 4.01153 0.015445 0.004632 0.085118
12.88921 4.46618 4.83844 0.028959 -0.046863 -0.023592
13.77763 4.05934 2.30486 0.086002 0.139262 -0.003250
11.39554 3.33878 2.98916 0.110242 -0.086143 0.002632
10.19373 0.91780 6.06136 -0.049401 -0.096898 0.124925
11.08416 0.48428 8.59854 -0.035797 0.015525 0.031270
13.38487 1.79852 11.32968 -0.032311 -0.128512 0.054407
10.36332 2.86627 7.88473 -0.033982 -0.015966 0.003487
12.95203 4.16967 12.25905 0.013363 0.086209 -0.027373
13.77657 3.77908 9.62128 -0.197682 -0.072517 0.014639
11.37311 3.25902 10.36195 -0.154423 -0.160171 0.122957
12.54814 1.39585 13.91558 -0.091987 -0.025023 0.140362
10.15641 0.70565 13.09850 -0.012212 -0.121980 -0.045234
11.05682 5.46163 1.36981 -0.073832 -0.114388 -0.020091
13.41677 6.93982 4.20902 0.020604 0.093994 -0.083941
10.51277 7.79129 0.38861 -0.026411 -0.052632 -0.126969
12.50577 9.30984 4.90189 0.028787 0.040105 -0.081940
11.30498 7.99112 2.95621 0.150565 -0.038163 0.048921
12.52165 6.36315 6.69583 -0.094005 0.082365 0.078081
10.11960 5.50224 6.21020 -0.038948 -0.040505 0.015008
11.10969 5.26818 8.66949 0.024535 0.065119 0.022443
10.49088 7.66109 7.77973 -0.015779 0.003449 0.068852
13.02918 9.06522 12.16941 0.002675 -0.009407 0.049720
13.74526 8.92518 9.53952 0.095779 0.087540 -0.031966
11.36143 8.15381 10.31585 0.004522 -0.041585 -0.008319
12.58124 6.36657 13.79411 -0.002317 0.030286 -0.018576
10.17184 5.74239 13.14752 -0.033358 -0.077304 -0.067585
10.91724 10.13114 1.30226 0.040314 0.076375 -0.067239
13.59952 11.66167 4.25731 -0.058212 0.131144 0.012593
10.51418 12.52867 0.36272 0.087444 -0.051105 0.041729
12.86685 14.08571 4.89998 0.047003 0.014538 -0.000213
13.72491 13.52421 2.34881 -0.013013 0.105101 0.046754
12.56438 11.26564 6.72660 -0.144764 0.093075 0.112830
10.21125 10.53307 5.97436 0.136834 -0.025897 0.014596
11.02525 10.09350 8.54064 -0.126283 -0.001483 -0.057671
13.44253 11.45540 11.27766 -0.070006 0.015997 -0.031774
10.46683 12.50219 7.75493 -0.058219 0.058091 0.043992
12.96335 13.80162 12.19697 0.019148 -0.133057 -0.083086
13.78037 13.50871 9.59546 -0.075328 -0.051385 -0.035901
11.38251 12.83524 10.29465 -0.041910 -0.137759 0.061417
12.59607 11.08409 13.85611 0.003070 0.062747 0.062606
10.20870 10.47559 13.07781 -0.069946 -0.065251 -0.066226
4.00595 1.76245 3.84862 0.111553 -0.088356 -0.060431
4.04166 6.62683 11.06327 0.174195 -0.108733 -0.024997
0.58228 10.06173 6.00545 0.202567 -0.222404 0.171319
7.76438 2.09623 6.81540 0.027746 0.184163 0.057210
6.56012 7.68984 3.14117 -0.023850 -0.147339 -0.054855
8.06865 14.00502 4.84750 0.087485 -0.039192 -0.298348
5.49403 10.11873 5.89299 0.090691 -0.157009 0.061267
10.36634 3.04767 0.20660 -0.044265 0.148610 0.065910
12.66959 1.97711 6.73639 0.121893 0.099952 -0.191362
13.71191 9.15048 2.31162 0.009594 0.189788 -0.056796
13.59161 6.56277 11.02867 0.150795 -0.123408 -0.170213
11.24338 12.58289 3.12110 -0.051890 -0.121979 -0.087766
3.57427 1.16875 3.03604 -0.002902 -0.122646 -0.061775
3.73553 6.01227 10.21185 -0.083008 -0.048194 -0.018801
0.45149 9.04789 6.40010 0.110800 -0.083686 -0.045648
7.60508 3.11195 6.43912 0.039102 0.094311 0.053249
6.73064 6.67230 2.75137 -0.130579 0.016636 0.070080
7.90095 0.28930 3.96508 0.110261 0.166275 -0.305124
5.44911 9.07473 6.24569 0.150802 0.075010 -0.082909
10.80565 3.62843 13.76781 0.028240 0.039292 -0.020234
12.47181 2.99902 6.38262 0.150075 0.068414 -0.019651
13.88760 10.17874 2.66398 -0.117561 0.048344 -0.028848
13.17153 5.95234 10.21995 -0.010934 -0.053170 -0.006988
11.35662 11.54188 2.77625 -0.146497 0.021045 0.113587
5.08904 1.80788 3.66996 0.009701 0.019870 -0.096805
5.13320 6.73962 10.97090 -0.093644 0.004740 -0.057440
1.16834 9.95280 5.09224 0.133261 -0.024654 -0.082680
8.38865 2.17659 7.70457 0.031251 0.065655 0.151727
5.92648 7.56628 4.01811 -0.212753 -0.058597 0.145160
9.16295 13.78941 4.76954 0.345673 0.054908 -0.304734
6.07980 10.10460 4.97356 0.147880 0.064402 -0.106357
9.28187 3.02222 0.03294 -0.019832 0.005588 -0.079813
13.31682 2.08625 7.60548 0.118141 -0.021220 0.114534
13.09473 9.23781 1.41537 -0.169254 0.087008 -0.102395
0.29815 6.61752 10.85313 -0.095927 0.010000 -0.080086
10.61943 12.52413 4.01030 -0.124118 -0.035850 0.227648
-----------------------------------------------------------------------------------
total drift: -0.077090 -0.010700 0.071563
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.0472329922 eV
energy without entropy= -1790.0588340271 energy(sigma->0) = -1790.05110000
d Force = 0.1483480E+00[ 0.987E-01, 0.198E+00] d Energy = 0.1481791E+00 0.169E-03
d Force = 0.5381652E+01[ 0.541E+01, 0.535E+01] d Ewald = 0.5381513E+01 0.138E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.148179 1 .order -0.148348 -0.198039 -0.098657
(g-gl).g = 0.578E+00 g.g = 0.575E+00 gl.gl = 0.543E+00
g(Force) = 0.575E+00 g(Stress)= 0.000E+00 ortho =-0.218E-02
gamma = 1.06546
trial = 0.34602
opt step = 0.68950 (harmonic = 0.68950) maximal distance =0.05865898
next E = -1790.096370 (d E = -0.19732)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.8976153E-02 (-0.3808449E+01)
number of electron 1151.9999975 magnetization
augmentation part 77.2949122 magnetization
free energy = -0.179003825764E+04 energy without entropy= -0.179004986132E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6728582E-01 (-0.8097649E-01)
number of electron 1151.9999975 magnetization
augmentation part 77.3073754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8915
0.8915
free energy = -0.179010554346E+04 energy without entropy= -0.179011714785E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.7376628E-02 (-0.1758531E-02)
number of electron 1151.9999975 magnetization
augmentation part 77.3011722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
1.0171 1.8694
free energy = -0.179009816684E+04 energy without entropy= -0.179010977340E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3160306E-02 (-0.1452310E-02)
number of electron 1151.9999975 magnetization
augmentation part 77.2977247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.0259 0.9364 0.8858
free energy = -0.179009500653E+04 energy without entropy= -0.179010661469E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1763138E-03 (-0.3896032E-03)
number of electron 1151.9999975 magnetization
augmentation part 77.2982682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
2.1580 0.8436 0.8436 0.7512
free energy = -0.179009518284E+04 energy without entropy= -0.179010679003E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4741653E-04 (-0.6575408E-04)
number of electron 1151.9999975 magnetization
augmentation part 77.2985025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.2148 1.1266 1.1266 0.8781 0.8781
free energy = -0.179009513543E+04 energy without entropy= -0.179010674238E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3532358E-04 (-0.6887941E-05)
number of electron 1151.9999975 magnetization
augmentation part 77.2987532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
2.6644 1.5334 1.2816 0.8505 0.8704 0.8704
free energy = -0.179009510010E+04 energy without entropy= -0.179010670659E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1731511E-04 (-0.3443815E-05)
number of electron 1151.9999975 magnetization
augmentation part 77.2988458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.6443 1.7147 1.7147 0.9982 0.9133 0.8699 0.8699
free energy = -0.179009508279E+04 energy without entropy= -0.179010668915E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1203662E-05 (-0.4142272E-05)
number of electron 1151.9999975 magnetization
augmentation part 77.2988458 magnetization
free energy = -0.179009508158E+04 energy without entropy= -0.179010668801E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0381 2 -86.5117 3 -86.8533 4 -86.5661 5 -87.0301
6 -87.0248 7 -87.2212 8 -87.0241 9 -86.7664 10 -87.1058
11 -86.3865 12 -86.8815 13 -87.2673 14 -86.5533 15 -86.9694
16 -86.5245 17 -86.8923 18 -86.4470 19 -86.9380 20 -86.9343
21 -86.4906 22 -86.8701 23 -86.9749 24 -86.9274 25 -87.1350
26 -86.4138 27 -87.0759 28 -86.9361 29 -86.3766 30 -86.9960
31 -87.1199 32 -87.1602 33 -87.0055 34 -87.0702 35 -86.6543
36 -86.5711 37 -87.2399 38 -87.1410 39 -87.0970 40 -87.0917
41 -87.0461 42 -86.9467 43 -87.0860 44 -86.7342 45 -86.5919
46 -87.0172 47 -86.8663 48 -86.9141 49 -86.4377 50 -86.5491
51 -86.5430 52 -86.9612 53 -86.4801 54 -86.9362 55 -87.0686
56 -87.0693 57 -86.9884 58 -87.1486 59 -86.9800 60 -86.5405
61 -87.1644 62 -86.5681 63 -87.0714 64 -86.5182 65 -86.9770
66 -86.2994 67 -86.4570 68 -86.3649 69 -86.8710 70 -86.9553
71 -86.9540 72 -86.9637 73 -72.9649 74 -72.9329 75 -72.9555
76 -72.8477 77 -72.8506 78 -72.9003 79 -72.8923 80 -72.9632
81 -73.0395 82 -73.1279 83 -72.8652 84 -73.1145 85 -73.1391
86 -73.0217 87 -72.9842 88 -72.7668 89 -73.0316 90 -72.7540
91 -72.7858 92 -72.8854 93 -72.8146 94 -73.1189 95 -73.1321
96 -73.1597 97 -73.1608 98 -72.7917 99 -72.8809 100 -72.9914
101 -72.8418 102 -72.7963 103 -72.6793 104 -72.8801 105 -72.9628
106 -72.8229 107 -72.9993 108 -72.9060 109 -72.8071 110 -72.8113
111 -72.8359 112 -72.8781 113 -72.9160 114 -72.8724 115 -72.8928
116 -72.8840 117 -72.8979 118 -73.0785 119 -72.7640 120 -73.0673
121 -73.0392 122 -72.8779 123 -73.1016 124 -72.7552 125 -72.8078
126 -73.0306 127 -72.8029 128 -73.1038 129 -73.1255 130 -73.1355
131 -73.0820 132 -73.0023 133 -73.0658 134 -72.8348 135 -72.8848
136 -72.9270 137 -72.9723 138 -73.0812 139 -73.0985 140 -73.2349
141 -73.1300 142 -73.2286 143 -72.9766 144 -73.0658 145 -73.1559
146 -73.0871 147 -72.9244 148 -72.9415 149 -73.0128 150 -73.0203
151 -72.5713 152 -73.0127 153 -72.8834 154 -72.9197 155 -72.9522
156 -72.8800 157 -72.9592 158 -72.9582 159 -72.8335 160 -73.0050
161 -72.8983 162 -72.7255 163 -72.8423 164 -73.0838 165 -72.9051
166 -72.8629 167 -72.8708 168 -72.8975 169 -72.9619 170 -72.8690
171 -72.8997 172 -73.1702 173 -73.0935 174 -72.8839 175 -72.7391
176 -72.7667 177 -73.0149 178 -73.0091 179 -72.6505 180 -72.8544
181 -73.1255 182 -73.0919 183 -73.1501 184 -73.1098 185 -72.8166
186 -72.8461 187 -72.9800 188 -72.9251 189 -73.0807 190 -73.0136
191 -72.6076 192 -72.7331 193 -72.7695 194 -72.7886 195 -72.8276
196 -72.9615 197 -72.9453 198 -72.8884 199 -72.8492 200 -72.8744
201 -72.9205 202 -72.9534 203 -72.9604 204 -72.9771 205 -50.1171
206 -50.0425 207 -49.9559 208 -50.0059 209 -50.1725 210 -50.3129
211 -50.1617 212 -50.0433 213 -50.1229 214 -50.0912 215 -50.1055
216 -50.0234 217 -34.4315 218 -34.3959 219 -34.4178 220 -34.4439
221 -34.4644 222 -35.3612 223 -34.5317 224 -34.3068 225 -34.4984
226 -34.3875 227 -34.4087 228 -34.3254 229 -34.4428 230 -34.3974
231 -34.4383 232 -34.5031 233 -34.5770 234 -35.2632 235 -34.6081
236 -34.3625 237 -34.5838 238 -34.5009 239 -34.4109 240 -34.5484
E-fermi : 1.6264 XC(G=0): -8.8656 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7728 2.00000
2 -18.6016 2.00000
3 -18.5879 2.00000
4 -18.5360 2.00000
5 -18.5183 2.00000
6 -18.4966 2.00000
7 -18.4580 2.00000
8 -18.3932 2.00000
9 -18.3778 2.00000
10 -18.3694 2.00000
11 -18.3586 2.00000
12 -18.3391 2.00000
13 -18.3199 2.00000
14 -18.2970 2.00000
15 -18.2770 2.00000
16 -18.2577 2.00000
17 -18.2385 2.00000
18 -18.1859 2.00000
19 -18.1531 2.00000
20 -18.1293 2.00000
21 -18.1079 2.00000
22 -18.0841 2.00000
23 -18.0813 2.00000
24 -18.0656 2.00000
25 -18.0286 2.00000
26 -18.0171 2.00000
27 -18.0004 2.00000
28 -17.9031 2.00000
29 -17.8852 2.00000
30 -17.8545 2.00000
31 -17.8260 2.00000
32 -17.8010 2.00000
33 -17.7940 2.00000
34 -17.7766 2.00000
35 -17.7375 2.00000
36 -17.7137 2.00000
37 -17.6750 2.00000
38 -17.6405 2.00000
39 -17.5999 2.00000
40 -17.5706 2.00000
41 -17.5424 2.00000
42 -17.5139 2.00000
43 -17.5009 2.00000
44 -17.4677 2.00000
45 -17.4314 2.00000
46 -17.3867 2.00000
47 -17.3711 2.00000
48 -17.3646 2.00000
49 -17.3380 2.00000
50 -17.3222 2.00000
51 -17.3008 2.00000
52 -17.2717 2.00000
53 -17.2483 2.00000
54 -17.2142 2.00000
55 -17.2075 2.00000
56 -17.1891 2.00000
57 -17.1770 2.00000
58 -17.1656 2.00000
59 -17.1469 2.00000
60 -17.1366 2.00000
61 -17.1300 2.00000
62 -17.0833 2.00000
63 -17.0766 2.00000
64 -17.0445 2.00000
65 -17.0188 2.00000
66 -16.9631 2.00000
67 -16.9533 2.00000
68 -16.9369 2.00000
69 -16.9029 2.00000
70 -16.8973 2.00000
71 -16.8906 2.00000
72 -16.8780 2.00000
73 -16.8713 2.00000
74 -16.8649 2.00000
75 -16.8420 2.00000
76 -16.8400 2.00000
77 -16.8282 2.00000
78 -16.8125 2.00000
79 -16.8042 2.00000
80 -16.7961 2.00000
81 -16.7851 2.00000
82 -16.7783 2.00000
83 -16.7702 2.00000
84 -16.7651 2.00000
85 -16.7613 2.00000
86 -16.7515 2.00000
87 -16.7473 2.00000
88 -16.7298 2.00000
89 -16.7155 2.00000
90 -16.7122 2.00000
91 -16.7098 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14122.67172-14012.21422-12726.90948 122.86861 125.39488 -127.25124
Hartree 8793.06603 8920.12301 8883.95768 52.66837 47.13929 -49.68173
E(xc) -5289.45064 -5288.76731 -5287.93139 0.53990 0.15475 -0.26348
Local -11476.10574-11710.81053-12796.42211 -161.18130 -163.75149 168.14417
n-local -1042.32778 -1053.59036 -980.71886 -3.28911 3.27701 -0.16110
augment 555.72330 556.87848 541.15196 -0.18457 -0.30209 0.86130
Kinetic 21099.27468 21094.34434 20804.99937 -9.24386 -10.62446 13.44289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 54.7076928 43.1629719 -24.6732790 2.1780295 1.2878914 5.0908084
in kB 29.4769350 23.2565486 -13.2941567 1.1735394 0.6939260 2.7429676
external PRESSURE = 13.1464423 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.161E+02 -.583E+01 -.395E+02 -.194E+02 0.540E+01 0.443E+02 0.312E+01 0.372E+00 -.455E+01 0.157E-03 0.139E-03 -.216E-03
-----------------------------------------------------------------------------------------------
-.890E+01 0.674E+01 0.455E+02 0.892E-12 -.120E-11 0.576E-12 0.884E+01 -.677E+01 -.454E+02 0.832E-02 0.106E-02 -.446E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47308 1.40680 0.06527 0.044215 0.097141 0.102904
3.89747 0.85078 5.42351 0.130142 -0.368274 -0.217546
0.93204 3.86420 1.81243 -0.012917 0.137802 0.000626
3.33952 3.41368 3.58468 -0.101585 0.285049 -0.236954
1.51734 1.38129 7.18062 -0.018552 0.006127 0.182872
3.86314 0.92831 12.64980 0.257843 -0.101379 -0.099205
0.92138 3.72985 9.06739 -0.072717 0.176865 -0.087335
3.28178 3.31634 10.92435 -0.181226 -0.074512 0.259498
1.50577 6.21162 0.02129 -0.085371 -0.008557 0.298612
3.80111 5.74930 5.46397 0.068742 -0.056216 -0.047216
0.96043 8.64947 1.73398 0.223380 -0.069553 -0.221930
3.20774 8.13530 3.60645 -0.218823 -0.138535 0.224282
1.41183 6.19866 7.31519 0.147003 -0.003657 0.091146
3.87366 5.68996 12.61734 -0.050103 -0.187061 0.025249
0.91692 8.71100 9.09743 -0.168883 0.021505 -0.068960
3.34053 8.26265 10.78429 -0.205753 0.094335 0.234475
1.58012 11.03195 -0.00183 0.173506 -0.087086 0.115022
3.80544 10.47976 5.42181 -0.130777 -0.187134 -0.269989
0.87713 13.38411 1.84169 -0.087192 0.088926 0.040966
3.23531 12.85430 3.65475 -0.095199 0.307095 -0.255693
1.52888 10.96634 7.26988 0.129761 0.088211 0.048406
3.92969 10.60210 12.56610 0.079871 -0.056244 -0.151967
0.91117 13.38301 9.00567 -0.076380 -0.019069 0.346753
3.30946 12.96682 10.80744 0.057331 -0.031482 0.095451
6.23606 1.35827 0.09511 0.120993 -0.029448 0.160020
8.65684 1.19263 5.55082 0.123515 0.138502 -0.150211
5.72026 3.84529 1.81681 -0.131434 0.003028 0.054779
8.14999 3.48229 3.60681 -0.154473 0.027488 0.141391
6.15497 1.47825 7.31712 -0.241483 -0.124070 0.220032
8.61596 0.91989 12.64294 0.059577 0.133470 0.055944
5.60870 3.80807 9.08449 -0.144945 0.049862 0.050355
8.05827 3.41725 10.90332 -0.115418 -0.242499 0.227314
6.24705 6.21514 -0.00084 0.021060 0.045883 0.331925
8.70848 5.82765 5.49016 -0.115792 -0.199322 0.052700
5.63531 8.54552 1.80969 -0.112006 -0.064981 0.067043
8.20524 8.15647 3.69762 0.212205 0.083357 0.229476
6.22566 6.23033 7.26653 0.177333 -0.020125 -0.179949
8.63841 5.84004 12.61557 0.326166 -0.047712 0.063382
5.70545 8.71903 9.05685 -0.228660 0.040161 0.013426
8.07940 8.21371 10.83417 -0.101122 0.178305 0.066729
6.26912 10.96449 0.01273 -0.033706 -0.078947 -0.028834
8.68981 10.58214 5.45807 0.173531 0.143105 0.002608
5.58230 13.28077 1.77058 -0.148255 0.134618 0.204425
7.91087 12.77126 3.54915 0.014304 0.066320 -0.262464
6.34527 11.02256 7.23400 0.148117 0.014513 -0.137921
8.65975 10.58470 12.61306 0.042433 -0.040819 -0.043478
5.69167 13.40528 9.00451 -0.185647 -0.106958 0.313078
8.05258 12.97544 10.82795 -0.134347 -0.145319 -0.144388
10.96976 1.35736 -0.01331 0.036213 -0.082338 0.016054
13.51680 1.11912 5.36579 0.150368 0.179874 -0.105245
10.51120 3.97024 1.77828 -0.071763 0.247532 -0.097698
12.91491 3.47275 3.54053 -0.113530 0.161848 -0.044297
11.04981 1.48846 7.31103 -0.020999 0.127705 0.720281
13.44548 0.87999 12.67807 0.089646 -0.002294 -0.197850
10.47472 3.85215 9.15784 0.056068 0.104207 0.032014
12.89289 3.26812 10.89899 0.159530 -0.008302 0.211037
11.07251 6.32684 -0.01159 0.035921 -0.017805 0.278124
13.41246 5.88373 5.42546 0.007066 -0.135664 -0.108719
10.42941 8.64591 1.76307 -0.043019 0.320623 -0.206958
12.75417 8.31922 3.62422 -0.052984 0.066215 -0.034589
11.04517 6.20407 7.34347 0.141476 -0.078577 -0.108134
13.48176 5.68234 12.61739 -0.085556 -0.215354 0.001366
10.47714 8.66445 9.06399 -0.097139 0.281932 -0.337311
12.92925 8.22636 10.77635 -0.122124 0.059407 0.130453
11.03971 11.05587 14.33409 0.156716 0.061855 0.324811
13.35130 10.59839 5.47147 -0.179901 0.276214 -0.178212
10.31254 13.37268 1.76751 -0.137446 -0.068030 -0.111894
12.89873 13.02349 3.66950 0.257966 0.001052 0.027286
11.05261 11.08380 7.25338 -0.181580 0.038664 0.134551
13.50706 10.54449 12.62183 0.045040 -0.067135 0.112186
10.49802 13.44295 9.08147 -0.274530 -0.309810 -0.209886
12.90710 12.91705 10.83163 0.054320 -0.073100 0.087557
1.44545 0.45179 1.38154 0.047563 0.070488 -0.066081
0.94253 2.86114 0.54167 0.102046 -0.166243 -0.220403
3.35933 4.27479 4.96960 0.038704 0.018741 0.115945
4.22198 4.12991 2.37916 -0.052169 -0.110192 0.169970
1.79060 3.31774 3.07039 0.224255 -0.065258 0.155209
3.03250 1.45819 6.65058 -0.082502 0.150212 0.157842
0.66653 0.85121 5.89829 -0.073082 0.072092 0.002937
1.40578 0.46451 8.51823 -0.033931 0.045435 -0.078542
3.85761 1.86062 11.31651 0.012839 0.020202 -0.001583
1.04411 2.85103 7.71003 0.057537 -0.011044 -0.115434
3.26670 4.20379 12.28208 -0.026739 0.153539 0.066609
4.14786 4.02147 9.75755 0.186071 0.137378 -0.194933
1.78255 3.18728 10.32396 -0.042542 -0.082376 0.009349
2.99467 1.51590 13.88174 -0.205188 0.054381 0.192975
0.59540 0.83360 13.20942 0.006317 -0.011841 0.021057
1.53475 5.29041 1.35884 0.054767 0.093911 -0.104577
3.73650 6.70331 4.15186 0.078120 -0.193085 0.070034
0.91616 7.65653 0.44063 -0.022109 0.071676 0.044527
3.11921 9.06710 4.93097 0.090041 0.147683 0.123603
4.12340 8.71689 2.40991 0.208954 0.108444 -0.157476
1.72555 7.96629 2.99658 -0.035331 -0.111258 -0.003187
2.92596 6.26469 6.72867 -0.125735 0.077208 0.174385
0.51447 5.68960 6.05926 0.147990 0.039155 0.004590
1.35778 5.23498 8.63130 -0.007946 0.079218 -0.112934
0.95764 7.66476 7.84505 0.018712 -0.163038 -0.121802
3.37672 9.13586 12.15859 0.006807 0.081225 0.003181
4.17155 8.96278 9.54834 0.141471 0.059872 -0.074679
1.76480 8.13882 10.34939 0.244042 -0.106855 0.153707
3.00231 6.36020 13.81515 0.116606 0.114199 -0.076368
0.59058 5.54377 13.25361 -0.011484 -0.092507 -0.186536
1.74718 10.00177 1.24240 0.021043 0.008027 -0.094232
3.72372 11.38796 4.07073 0.035709 -0.220926 0.019567
0.93342 12.41032 0.54697 0.100046 0.069535 0.051813
3.35646 13.73918 5.01247 0.076717 0.128389 0.063626
4.06723 13.40146 2.35301 0.062150 -0.052922 -0.000634
1.70467 12.82392 3.12001 0.008228 -0.007042 0.114344
3.06467 11.10764 6.72279 -0.247279 0.116093 -0.010605
1.56460 10.12010 8.66633 -0.057621 0.006594 -0.071743
3.90243 11.51751 11.22446 -0.001480 -0.005110 -0.020226
0.98379 12.44033 7.69333 -0.110565 -0.078537 -0.173846
3.31459 13.86820 12.16649 0.086999 -0.071529 -0.109877
4.17701 13.57888 9.57909 0.104557 0.039639 -0.160971
1.78778 12.84684 10.27114 -0.115451 0.005867 -0.184632
3.05351 11.28184 13.74725 -0.062259 0.040069 0.106596
0.64617 10.46555 13.18295 -0.113899 -0.091025 -0.147114
6.11820 0.39542 1.40761 0.044784 -0.037341 0.044764
8.78240 2.10434 4.15681 -0.011244 0.203783 0.133217
5.71307 2.81943 0.56202 0.006168 -0.036254 -0.078238
8.03895 4.47553 4.88491 0.001565 0.438148 0.208326
9.00930 4.13256 2.41664 0.257599 0.091810 -0.266928
6.64120 3.25546 3.02681 0.052278 -0.084755 0.077266
5.39852 0.77538 6.06312 0.009541 -0.039826 -0.061339
6.29431 0.45845 8.58298 -0.021719 0.128228 -0.094089
8.56853 1.95808 11.39435 -0.066092 0.183304 -0.161942
5.34403 2.79066 7.86180 -0.143870 -0.007130 0.036222
8.09039 4.36608 12.22347 -0.100749 -0.046540 0.010828
8.97698 4.05767 9.73593 0.044578 0.086339 -0.052276
6.57071 3.26940 10.27597 0.030503 -0.074386 0.047170
7.77222 1.44854 13.94179 -0.019017 0.025929 0.073528
5.38163 0.81509 13.21702 -0.186479 -0.091766 -0.235911
6.33492 5.25042 1.31218 0.123642 0.165029 -0.169765
8.99370 6.83661 4.26129 0.053920 -0.018107 -0.005856
5.61339 7.64196 0.44096 0.049756 -0.187233 0.009348
8.16572 9.12371 5.02416 0.045748 -0.402989 -0.081859
8.93381 8.75475 2.36423 -0.056277 0.032584 0.092654
7.71545 6.40401 6.64583 0.044231 0.117871 0.130799
5.32241 5.70202 6.02877 0.019509 0.010704 -0.089351
6.22208 5.20344 8.52194 -0.051818 -0.049906 0.042276
8.59165 6.74446 11.26983 -0.016727 -0.201285 -0.055041
5.69775 7.65732 7.81976 -0.059890 0.013895 -0.033822
8.12888 9.11961 12.17408 0.055682 0.037099 0.027071
8.95188 8.79894 9.60226 0.030546 -0.030365 -0.057772
6.54132 8.12879 10.31488 0.237777 -0.105745 0.150026
7.76019 6.43621 13.83737 -0.028792 0.154108 -0.014133
5.38585 5.50724 13.21878 -0.115051 -0.076694 -0.115463
6.16792 10.00306 1.32332 0.092326 0.230338 -0.080243
8.58520 11.39132 4.04972 -0.058417 -0.162763 0.073439
5.66158 12.42278 0.40304 0.080791 -0.163941 0.016015
8.73902 13.33294 2.23275 0.073311 -0.168873 -0.264143
6.41063 12.56373 2.97570 -0.178983 0.037287 0.065671
7.88024 11.24093 6.70143 -0.142603 0.070611 0.003683
6.39679 10.09189 8.57607 -0.083538 -0.015049 0.052123
8.58875 11.52400 11.29214 0.027016 -0.129337 0.145326
5.71593 12.44327 7.70152 -0.074786 -0.039953 -0.186554
7.98971 13.90450 12.14812 -0.081449 -0.118076 0.042630
8.98669 13.60352 9.66042 0.098234 0.075671 -0.106657
6.55914 12.80466 10.23674 -0.001277 -0.084015 -0.041701
7.81384 11.10865 13.90267 0.026104 0.015680 -0.000526
5.45075 10.41302 13.10258 -0.026633 0.016530 0.027496
10.74882 0.51588 1.36539 -0.022797 -0.118089 0.166965
13.52010 2.04991 4.00793 0.034310 -0.121397 0.194471
12.89127 4.46526 4.83664 0.083993 0.082094 -0.001804
13.77888 4.06317 2.30341 0.079136 0.095318 0.019933
11.39795 3.33577 2.98915 0.051460 -0.093739 -0.013983
10.19064 0.92047 6.06932 -0.215846 -0.140309 -0.050450
11.08690 0.48110 8.59890 0.027875 0.257707 -0.098535
13.37940 1.79474 11.32975 -0.036118 -0.163812 0.133250
10.36130 2.86689 7.89047 0.012180 -0.139087 -0.076237
12.95573 4.16623 12.25768 0.003929 0.144189 0.002602
13.77282 3.77529 9.62130 -0.046578 -0.061577 -0.089110
11.37213 3.25588 10.36524 -0.312080 -0.118199 0.050317
12.54260 1.38797 13.91733 -0.128463 -0.011005 0.216989
10.15574 0.70085 13.09717 -0.019725 -0.113929 -0.041744
11.05395 5.46350 1.37075 -0.070103 -0.113922 -0.053089
13.41053 6.94996 4.21133 0.089498 -0.044401 -0.018941
10.51172 7.79466 0.38688 -0.001387 -0.133498 -0.154749
12.50189 9.31733 4.89441 0.031029 0.112871 -0.011613
11.30558 7.99050 2.95024 0.148168 -0.077505 0.125142
12.52435 6.36282 6.69207 -0.319640 0.097940 0.256485
10.11744 5.49148 6.21900 -0.049736 -0.021022 -0.025688
11.11350 5.26704 8.67172 0.022603 0.029354 0.088903
10.49068 7.65826 7.77921 0.005083 -0.001234 0.104255
13.03328 9.06273 12.16936 -0.011598 0.006362 0.067943
13.74746 8.93212 9.53907 0.107038 0.063222 -0.027238
11.36209 8.15866 10.31441 0.156906 -0.095477 0.119363
12.58007 6.36885 13.79118 0.052766 0.018776 -0.040234
10.17433 5.73788 13.14960 -0.337748 -0.074197 -0.230859
10.91116 10.13571 1.30599 0.010945 -0.027448 -0.071174
13.60360 11.66681 4.26235 -0.071281 0.157784 0.023216
10.51056 12.52802 0.36744 0.096425 -0.033893 0.022738
12.87174 14.09117 4.90026 -0.013152 -0.053490 0.014928
13.72331 13.52426 2.34764 0.020636 0.101495 0.043356
12.56689 11.27094 6.73260 0.058420 0.049861 -0.029290
10.21760 10.53585 5.97289 0.077076 -0.027797 -0.051305
11.01812 10.09721 8.53404 -0.151988 -0.296112 0.157721
13.44037 11.45277 11.27874 -0.076863 0.022564 -0.050752
10.46709 12.50119 7.75066 -0.080734 0.289666 0.237594
12.96858 13.79765 12.19518 -0.008609 -0.177769 -0.093182
13.77800 13.50317 9.59270 0.044803 -0.030058 -0.149097
11.37939 12.83281 10.29461 0.068934 -0.135182 0.118092
12.59357 11.08358 13.86041 0.058485 0.031583 -0.018693
10.21018 10.47474 13.07832 -0.185976 -0.088365 -0.175312
4.00893 1.76108 3.84925 0.132269 -0.055075 -0.065008
4.04230 6.62572 11.06468 0.126719 -0.106560 -0.096322
0.58047 10.05392 6.00739 0.168243 -0.052877 0.040124
7.75762 2.10379 6.82491 0.026482 0.085166 -0.007657
6.56212 7.69073 3.14523 -0.030480 -0.252240 -0.098557
8.09783 14.01645 4.82215 0.028075 -0.076447 -0.204585
5.49333 10.11930 5.89054 0.129893 -0.111607 0.016727
10.36523 3.04626 0.20761 -0.031072 0.181577 0.032014
12.66859 1.97817 6.73683 0.110780 0.066905 -0.216395
13.71286 9.15101 2.30818 -0.038361 0.289500 -0.035506
13.59400 6.56194 11.02680 0.059674 -0.107198 -0.200280
11.24419 12.58201 3.12884 -0.016948 -0.145879 -0.175917
3.57447 1.17409 3.03304 -0.002298 -0.152554 -0.042155
3.73055 6.01760 10.20867 -0.062809 -0.041247 0.033392
0.45126 9.04096 6.38956 0.099510 -0.223491 0.034244
7.59408 3.11887 6.45416 0.057861 0.145535 0.006169
6.73713 6.66712 2.76216 -0.171282 0.123824 0.086137
7.91985 0.29665 3.94126 0.131201 0.150031 -0.292392
5.44710 9.07369 6.23410 0.163703 0.043665 -0.062542
10.81002 3.62214 13.76489 -0.008099 0.013078 0.050985
12.46876 3.00121 6.38906 0.173630 0.085350 -0.031693
13.89462 10.18290 2.65540 -0.154808 -0.026824 -0.039878
13.16920 5.95769 10.21448 0.007840 -0.064719 0.026756
11.36112 11.53692 2.78909 -0.172558 0.103961 0.126596
5.09349 1.80150 3.66974 -0.035600 0.035569 -0.097284
5.13386 6.73396 10.96994 -0.095066 0.013761 -0.063212
1.15828 9.95625 5.08771 0.161529 -0.033838 -0.085808
8.37485 2.17875 7.71690 0.093720 0.071647 0.197558
5.93114 7.57170 4.02398 -0.233953 -0.070170 0.161713
9.19217 13.80352 4.73713 0.267228 0.090403 -0.292593
6.07542 10.11416 4.96784 0.146641 0.053566 -0.090235
9.27888 3.02956 0.03622 0.026073 -0.012348 -0.089254
13.31105 2.07785 7.60912 0.149800 0.000523 0.143316
13.09743 9.23660 1.40956 -0.161530 0.094203 -0.083762
0.29949 6.61082 10.85237 -0.057975 0.020972 -0.095192
10.62851 12.53032 4.02170 -0.188503 -0.056962 0.277818
-----------------------------------------------------------------------------------
total drift: -0.050352 -0.024575 0.068862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.0950815842 eV
energy without entropy= -1790.1066880147 energy(sigma->0) = -1790.09895039
d Force = 0.4811076E-01[-0.171E-02, 0.979E-01] d Energy = 0.4784859E-01 0.262E-03
d Force = 0.5400953E+01[ 0.543E+01, 0.537E+01] d Ewald = 0.5400915E+01 0.372E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.7375236E-01 (-0.4487930E+01)
number of electron 1152.0000010 magnetization
augmentation part 77.2811272 magnetization
free energy = -0.179016883514E+04 energy without entropy= -0.179018045139E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8132153E-01 (-0.9566230E-01)
number of electron 1152.0000010 magnetization
augmentation part 77.3031584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8748
0.8748
free energy = -0.179025015667E+04 energy without entropy= -0.179026177684E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.7680927E-02 (-0.2055484E-02)
number of electron 1152.0000010 magnetization
augmentation part 77.2945270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
1.0100 1.8377
free energy = -0.179024247574E+04 energy without entropy= -0.179025410426E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3324676E-02 (-0.1653800E-02)
number of electron 1152.0000010 magnetization
augmentation part 77.2883818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
2.0264 0.8979 0.8979
free energy = -0.179023915107E+04 energy without entropy= -0.179025078599E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1850863E-03 (-0.4338849E-03)
number of electron 1152.0000010 magnetization
augmentation part 77.2902989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
2.1927 0.8159 0.8568 0.8568
free energy = -0.179023933615E+04 energy without entropy= -0.179025096800E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5578686E-04 (-0.8428571E-04)
number of electron 1152.0000010 magnetization
augmentation part 77.2904132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.2287 1.0787 1.0787 0.9223 0.9223
free energy = -0.179023928037E+04 energy without entropy= -0.179025091137E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3284149E-04 (-0.8274648E-05)
number of electron 1152.0000010 magnetization
augmentation part 77.2910132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
2.6317 1.3737 1.3737 0.8426 0.9058 0.9058
free energy = -0.179023924752E+04 energy without entropy= -0.179025087701E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.1496600E-04 (-0.2772899E-05)
number of electron 1152.0000010 magnetization
augmentation part 77.2911205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
2.6229 1.6555 1.6555 0.9092 0.9092 1.0130 0.9004
free energy = -0.179023923256E+04 energy without entropy= -0.179025086161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1706154E-05 (-0.3664475E-05)
number of electron 1152.0000010 magnetization
augmentation part 77.2911205 magnetization
free energy = -0.179023923085E+04 energy without entropy= -0.179025086015E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 1.6017 XC(G=0): -8.8669 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
18.827 26.269 0.001 0.000 0.001 0.001 0.001 0.002
26.269 36.659 0.001 0.001 0.001 0.001 0.001 0.003
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0.000 0.001 0.000 4.227 0.000 0.001 7.880 0.001
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0.001 0.001 0.001 7.880 0.001 0.001 14.701 0.001
0.002 0.003 -0.000 0.001 7.879 -0.000 0.001 14.700
total augmentation occupancy for first ion, spin component: 1
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-7.186 3.950 -0.087 0.003 -0.068 0.030 -0.003 0.024
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0.005 -0.003 -0.056 -2.158 0.028 0.021 0.740 -0.010
-0.036 0.024 0.043 0.028 -1.982 -0.016 -0.010 0.673
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14142.95198-13987.84540-12742.70081 127.07216 123.81289 -125.30871
Hartree 8780.18391 8926.27986 8880.61254 54.15060 49.15905 -47.76023
E(xc) -5289.06316 -5288.39599 -5287.47425 0.52536 0.16165 -0.25673
Local -11443.37355-11739.16762-12778.36650 -166.55369 -165.15432 164.10017
n-local -1042.95439 -1052.89395 -982.49166 -3.06998 3.06176 -0.24491
augment 555.76235 556.79124 541.28082 -0.20987 -0.26606 0.86709
Kinetic 21097.44494 21091.27409 20804.10383 -9.28437 -9.74913 13.51965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 52.2476742 43.2417929 -27.8364797 2.6302241 1.0258407 4.9163452
in kB 28.1514576 23.2990180 -14.9985141 1.4171854 0.5527310 2.6489654
external PRESSURE = 12.1506538 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.103E+02 0.644E+01 0.444E+02 0.107E-13 -.308E-12 0.426E-12 0.103E+02 -.648E+01 -.444E+02 0.476E-02 0.378E-02 -.962E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47345 1.40961 0.06696 0.011298 -0.024494 -0.016864
3.90497 0.84245 5.42240 0.012078 -0.046556 -0.131951
0.93413 3.86599 1.81227 0.059840 0.181369 0.008243
3.34075 3.41881 3.58105 0.065137 0.067563 0.011500
1.52281 1.38372 7.17953 -0.053362 -0.054843 0.116629
3.86585 0.92477 12.64920 0.139213 -0.037585 -0.059810
0.92032 3.73227 9.06326 -0.126205 0.013422 0.017889
3.27693 3.31747 10.93149 -0.074855 -0.037348 0.040366
1.50775 6.21504 0.02143 -0.136406 -0.075749 0.053866
3.80336 5.74882 5.46533 0.059450 -0.038863 0.052157
0.96288 8.64783 1.72922 0.084833 -0.091025 -0.018360
3.20189 8.13139 3.60782 -0.042619 -0.053862 0.210607
1.41436 6.19775 7.31632 0.087280 0.193923 0.071667
3.87215 5.68493 12.61809 -0.017368 0.011663 -0.009823
0.91834 8.71264 9.09970 -0.054284 0.017723 -0.102038
3.33848 8.26468 10.78694 -0.017994 -0.048490 0.176639
1.58536 11.03016 -0.00015 0.112945 -0.062554 -0.081297
3.80264 10.47948 5.41807 -0.040512 -0.116929 -0.130572
0.87679 13.38633 1.84257 -0.055321 0.077707 0.091120
3.23414 12.85527 3.65109 -0.036005 0.264803 -0.097362
1.53077 10.96270 7.26631 0.053190 0.058710 0.114406
3.93156 10.60283 12.56068 0.102749 -0.010827 -0.006399
0.90887 13.38064 9.00369 0.008323 -0.019403 0.126118
3.30860 12.96549 10.80623 0.093749 -0.046086 -0.125399
6.23896 1.35717 0.10059 0.132237 -0.093246 -0.083420
8.65383 1.20106 5.55533 0.093716 0.021286 -0.038624
5.72073 3.84538 1.81647 -0.040621 0.150018 0.016956
8.14674 3.48357 3.60873 -0.088289 0.175575 0.093743
6.14542 1.47866 7.32424 -0.086885 -0.001090 0.120108
8.61599 0.91715 12.64015 0.012847 0.111716 0.105065
5.60340 3.81133 9.08674 -0.189113 -0.045971 0.064947
8.05315 3.41489 10.90839 -0.033330 -0.065324 0.000389
6.24858 6.21736 0.00026 -0.012929 -0.031029 0.152306
8.70943 5.82561 5.49418 -0.094533 -0.103997 0.102586
5.63136 8.54127 1.81388 0.016863 -0.012177 -0.007161
8.21014 8.15793 3.70313 0.073621 -0.034666 0.158037
6.22839 6.23343 7.26540 0.133656 0.057571 -0.030522
8.63816 5.83775 12.61545 0.248371 0.010102 0.030096
5.70341 8.72466 9.05713 -0.131721 -0.104025 0.166495
8.07667 8.21066 10.83609 -0.019851 0.148230 -0.067614
6.26683 10.96202 0.01451 0.059135 -0.099088 -0.145370
8.69583 10.58023 5.46011 0.134030 0.094333 -0.024161
5.57978 13.28039 1.77271 -0.152821 -0.036608 0.125186
7.90665 12.76436 3.54713 0.104924 0.022940 -0.172559
6.35095 11.01903 7.22975 0.024800 0.136954 -0.074331
8.66072 10.58151 12.61251 -0.099907 -0.037255 0.045410
5.68802 13.40202 9.00467 -0.073510 -0.069252 0.128335
8.04904 12.97109 10.82717 -0.115757 -0.099008 -0.250964
10.96399 1.35100 -0.00901 -0.072399 0.008748 -0.005752
13.52124 1.12389 5.36564 0.148432 0.144054 -0.041165
10.51184 3.97363 1.77927 -0.051573 0.058095 -0.087278
12.91448 3.47200 3.53719 0.056226 0.138090 0.065167
11.04779 1.48965 7.31921 0.049954 0.171267 0.362509
13.44233 0.87565 12.67899 0.052811 -0.034061 -0.065717
10.47473 3.85442 9.16171 -0.023155 0.027797 0.009952
12.89193 3.26521 10.90104 0.051225 -0.084516 0.104776
11.07416 6.32764 -0.01008 -0.104547 -0.073721 0.077366
13.41497 5.88649 5.42303 -0.046448 -0.109455 -0.040692
10.42529 8.64953 1.76119 0.071175 0.174122 -0.203842
12.74920 8.32549 3.62034 0.117790 0.100795 -0.015052
11.04751 6.19841 7.34452 0.021323 0.044046 -0.050205
13.47970 5.67748 12.61654 0.029445 -0.016842 -0.068146
10.47694 8.66596 9.06053 -0.186666 0.081337 -0.148060
12.93175 8.22925 10.77605 -0.063274 -0.023983 0.059238
11.03750 11.05788 14.33858 0.108437 -0.030864 0.078702
13.34817 10.60525 5.47047 0.011181 0.106320 -0.021181
10.30597 13.36748 1.77238 -0.098708 -0.066524 -0.073210
12.90385 13.02845 3.67295 0.077610 -0.010962 -0.048797
11.05520 11.08753 7.25521 -0.216815 0.049503 0.084849
13.50611 10.54255 12.62514 0.025872 -0.002377 0.058723
10.49591 13.44228 9.07869 -0.141795 -0.218722 0.000961
12.90899 12.91341 10.82985 -0.080333 -0.094422 0.010130
1.44453 0.45442 1.38145 0.027255 0.011086 -0.007150
0.94796 2.86266 0.54071 0.051866 -0.046062 -0.148737
3.36221 4.27444 4.97172 0.038776 0.006097 0.079743
4.22387 4.13432 2.38065 -0.000226 -0.065659 0.074001
1.79595 3.31741 3.07179 0.021081 -0.004119 -0.000225
3.03765 1.45736 6.65177 0.019784 0.079410 0.040543
0.67072 0.85553 5.89609 -0.059006 0.072956 0.008671
1.40364 0.46408 8.51319 -0.066929 -0.047583 -0.000303
3.85489 1.86045 11.31676 0.007552 0.015591 0.038158
1.04687 2.85198 7.70524 0.047265 0.094254 -0.029649
3.26244 4.20276 12.28938 -0.087481 0.053697 0.063596
4.14643 4.03375 9.76480 0.074972 0.024234 -0.048203
1.78149 3.18372 10.32199 -0.090382 -0.017792 -0.043431
2.99414 1.51218 13.88497 -0.083121 0.004743 0.061175
0.59379 0.83452 13.20966 0.002193 0.021450 0.077523
1.53807 5.29388 1.35459 0.029600 -0.065306 0.041145
3.73284 6.70038 4.15320 0.071024 -0.147559 0.038462
0.91133 7.65554 0.44020 -0.017349 0.063276 -0.006916
3.11751 9.06877 4.93005 0.062843 0.044387 0.072590
4.12259 8.71708 2.41096 0.050373 0.051976 -0.028907
1.72322 7.96048 2.99734 -0.131241 -0.069233 -0.121548
2.92747 6.26662 6.73253 -0.015174 0.025730 0.087702
0.51774 5.69190 6.05982 0.051809 0.042937 -0.066512
1.35308 5.23643 8.62926 0.001179 0.047399 -0.031174
0.96004 7.66777 7.84498 0.039760 -0.251106 -0.105452
3.37564 9.13819 12.15783 -0.008567 0.101653 0.071362
4.17125 8.96713 9.54996 0.080853 0.052299 -0.022321
1.76630 8.13688 10.35408 0.103640 -0.066086 0.046988
3.00383 6.36716 13.81252 0.049560 0.097644 -0.050108
0.58973 5.54249 13.25219 0.054736 -0.040573 -0.090074
1.74982 9.99576 1.23822 0.102940 0.056981 -0.080131
3.72243 11.38686 4.06748 0.014519 -0.146265 -0.029258
0.93957 12.40785 0.55216 0.088042 0.066321 0.057780
3.36725 13.73777 5.01345 -0.002521 -0.103214 -0.066538
4.06134 13.40208 2.34764 0.096994 -0.054806 -0.013005
1.70196 12.82650 3.12684 -0.068820 0.038113 0.030674
3.06191 11.11159 6.72015 -0.092747 0.074281 -0.134193
1.56874 10.12076 8.66490 -0.061080 -0.053002 -0.018165
3.90442 11.51645 11.21982 -0.012179 0.020982 -0.065471
0.98664 12.43603 7.68713 -0.163940 0.071711 -0.036304
3.32028 13.86370 12.16121 0.085976 0.052071 0.027024
4.17684 13.58314 9.57484 -0.059545 -0.024249 -0.028415
1.78646 12.84621 10.26786 -0.061664 0.001692 -0.133491
3.05620 11.28923 13.74364 -0.071109 -0.031530 0.076349
0.64653 10.46469 13.18088 -0.010510 -0.030330 -0.005585
6.11726 0.39156 1.40868 0.071443 0.016488 0.059611
8.78104 2.11417 4.16817 0.027314 0.261169 0.045539
5.71714 2.81860 0.56284 -0.026442 -0.008142 -0.051609
8.03436 4.48168 4.88506 -0.041949 0.359009 0.132670
9.01186 4.13136 2.41593 0.114742 0.055093 -0.121787
6.63932 3.25293 3.02717 0.076947 -0.065317 0.070277
5.40348 0.77641 6.06197 0.049808 -0.074390 -0.050800
6.29318 0.45703 8.58134 -0.042593 -0.030027 0.032803
8.56367 1.95798 11.39400 -0.027876 0.085644 -0.113126
5.32751 2.78464 7.87223 -0.136597 0.031733 0.041835
8.08482 4.36528 12.22634 -0.110123 -0.070125 0.033043
8.97672 4.06103 9.73900 -0.049785 0.025916 0.064253
6.56862 3.26843 10.27384 0.040723 -0.075706 0.070678
7.77692 1.44699 13.94424 -0.101307 -0.006043 0.076302
5.38247 0.81657 13.21550 -0.054453 -0.058632 -0.087046
6.34420 5.25216 1.31031 0.046505 -0.034289 -0.070269
8.99750 6.83774 4.26836 0.081188 -0.024231 -0.033921
5.61068 7.63877 0.44418 0.021042 -0.131663 0.033326
8.17002 9.11794 5.03061 0.084578 -0.260863 0.007697
8.93195 8.75290 2.36453 -0.048804 0.042909 0.109379
7.71921 6.41050 6.65014 0.051903 0.085489 0.112770
5.32780 5.70824 6.02615 -0.062237 -0.004829 -0.140794
6.21793 5.20023 8.51832 -0.007975 0.060705 -0.042750
8.58943 6.74030 11.26835 -0.006287 -0.201917 -0.055172
5.69592 7.66169 7.82224 -0.017917 -0.119129 -0.100069
8.13166 9.11537 12.17314 0.061785 0.116432 0.113491
8.94928 8.79526 9.60038 0.065491 -0.048918 -0.021792
6.53868 8.12734 10.32047 0.121480 -0.015297 -0.006844
7.75927 6.44531 13.83239 -0.053968 0.123029 -0.004152
5.38269 5.50627 13.21860 0.023493 -0.049509 0.025649
6.16251 10.00040 1.32120 0.079298 0.132228 0.009445
8.58034 11.38067 4.04764 -0.096375 -0.084296 0.063376
5.66086 12.41874 0.40313 0.041789 -0.013203 0.149497
8.73222 13.32158 2.23009 0.092279 -0.199082 -0.366098
6.40374 12.55992 2.98117 -0.235188 0.070928 0.031593
7.88537 11.24193 6.70297 -0.086157 0.049963 -0.046231
6.39740 10.09346 8.57372 -0.053896 -0.019934 0.085471
8.58534 11.52155 11.29400 0.028501 -0.106161 0.090595
5.71790 12.44117 7.69853 -0.056889 -0.061262 -0.182452
7.98488 13.90309 12.14459 -0.077411 -0.076900 0.063555
8.98680 13.60476 9.65976 -0.003236 0.027168 -0.025284
6.55534 12.79747 10.23244 0.098618 -0.082986 0.039329
7.81318 11.10930 13.90403 0.042393 -0.040648 -0.053126
5.45317 10.41319 13.09913 -0.078925 0.020152 0.017346
10.73489 0.51323 1.37050 -0.012128 -0.114088 0.164863
13.52505 2.04881 4.00755 -0.004065 0.039545 0.069013
12.89471 4.46571 4.83483 0.097147 0.121646 -0.028858
13.78143 4.06856 2.30229 0.068167 0.056731 0.043321
11.40120 3.33122 2.98891 -0.077216 -0.045760 -0.114736
10.18401 0.92082 6.07640 -0.121235 -0.087302 0.056886
11.09008 0.48219 8.59763 0.004161 0.057432 0.094656
13.37336 1.78828 11.33201 -0.055767 -0.054860 0.085539
10.35950 2.86522 7.89493 0.006561 -0.024492 -0.003666
12.95946 4.16520 12.25636 -0.054677 0.029339 0.023115
13.76832 3.77050 9.61985 0.058401 -0.066264 -0.115199
11.36601 3.25081 10.36934 -0.139527 -0.103219 0.123163
12.53497 1.37994 13.92264 0.033320 -0.063540 0.100517
10.15476 0.69419 13.09516 -0.000153 -0.079017 -0.001598
11.04993 5.46348 1.37080 0.006508 -0.000740 -0.056211
13.40579 6.95931 4.21332 0.130104 -0.132221 0.032140
10.51066 7.79580 0.38260 -0.000140 -0.074607 -0.057517
12.49854 9.32664 4.88678 0.010402 0.166965 0.030762
11.30863 7.98861 2.94637 -0.072975 -0.036342 -0.033242
12.52176 6.36410 6.69255 -0.151764 0.047292 0.110024
10.11447 5.48043 6.22733 -0.043093 -0.008122 -0.047296
11.11767 5.26640 8.67541 0.039456 0.017574 0.098787
10.49056 7.65543 7.78040 0.043370 -0.087552 0.054030
13.03717 9.06036 12.17042 -0.021555 0.026190 0.113087
13.75140 8.94006 9.53816 0.004778 0.020401 0.068004
11.36533 8.16190 10.31495 0.080308 -0.046407 0.014600
12.57977 6.37142 13.78759 0.016232 -0.009810 -0.009881
10.17124 5.73217 13.14786 -0.134681 -0.001833 -0.042892
10.90528 10.13980 1.30852 0.010790 -0.081876 -0.034134
13.60648 11.67452 4.26774 -0.018729 0.138610 0.000724
10.50854 12.52682 0.37251 0.096127 -0.001041 -0.022559
12.87638 14.09572 4.90078 -0.030843 -0.053235 0.034747
13.72205 13.52599 2.34719 0.071375 0.108497 0.007163
12.57035 11.27704 6.73808 0.046173 0.028111 -0.056038
10.22520 10.53816 5.97058 0.050882 -0.003599 -0.044273
11.00852 10.09602 8.53008 -0.070693 -0.154028 0.132110
13.43696 11.45052 11.27899 -0.039133 -0.088327 0.018423
10.46602 12.50497 7.75033 -0.066847 0.179721 0.137962
12.97364 13.79076 12.19186 0.006123 -0.064157 0.015237
13.77638 13.49716 9.58748 0.012654 -0.019190 -0.132566
11.37743 12.82817 10.29653 0.055256 -0.062200 0.008114
12.59205 11.08359 13.86438 0.064970 0.009702 -0.040604
10.20858 10.47243 13.07593 0.007170 -0.009930 0.017109
4.01408 1.75881 3.84881 0.009765 0.052903 -0.116429
4.04502 6.62286 11.06450 -0.068603 -0.018145 -0.083255
0.58145 10.04527 6.00997 -0.015428 0.098846 -0.172637
7.75134 2.11273 6.83423 -0.028989 -0.038322 0.011417
6.56361 7.68746 3.14764 -0.053441 -0.137064 0.096431
8.12732 14.02657 4.79356 0.052621 -0.008128 -0.183361
5.49477 10.11803 5.88838 0.097261 0.026232 -0.135602
10.36361 3.04786 0.20913 0.008366 0.074117 -0.011084
12.66941 1.98032 6.73370 0.046490 0.017005 0.000641
13.71316 9.15632 2.30418 -0.030705 0.183237 -0.116822
13.59737 6.55934 11.02165 -0.080709 -0.032751 -0.077859
11.24470 12.57873 3.13364 -0.051877 -0.007268 0.015013
3.57464 1.17688 3.02937 0.021870 -0.139524 0.000774
3.72456 6.02221 10.20606 -0.044733 -0.041510 0.048291
0.45267 9.03038 6.37963 0.088835 -0.271944 0.071981
7.58410 3.12816 6.46922 0.069228 0.165723 -0.016180
6.74077 6.66400 2.77432 -0.173253 0.049544 0.041341
7.94081 0.30644 3.91274 0.150249 0.079978 -0.220317
5.44780 9.07338 6.22154 0.180663 -0.070203 -0.018311
10.81423 3.61610 13.76282 -0.029892 0.008949 0.082522
12.46858 3.00481 6.39495 0.184975 0.114772 -0.040627
13.89906 10.18660 2.64622 -0.160834 0.038972 -0.015854
13.16702 5.96195 10.20947 -0.003778 -0.106944 -0.009527
11.36275 11.53370 2.80395 -0.175221 0.035574 0.095369
5.09732 1.79574 3.66793 -0.006424 0.044663 -0.110251
5.13294 6.72856 10.96794 0.005374 0.019804 -0.078092
1.15094 9.95913 5.08179 0.149398 -0.034924 -0.033453
8.36267 2.18208 7.73243 0.088913 0.067934 0.141648
5.93191 7.57593 4.03248 -0.148856 -0.064681 0.046073
9.22565 13.81905 4.70006 0.096130 0.135188 -0.261231
6.07347 10.12456 4.96067 0.112135 0.035435 -0.031790
9.27633 3.03665 0.03802 0.057155 -0.014276 -0.095626
13.30778 2.06949 7.61511 0.098912 0.011208 0.030512
13.09744 9.23695 1.40241 -0.112564 0.100823 -0.025152
0.29986 6.60449 10.85005 0.040723 0.023231 -0.118695
10.63443 12.53554 4.03763 -0.100757 -0.057485 0.119349
-----------------------------------------------------------------------------------
total drift: -0.054010 -0.034369 0.033745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.2392308527 eV
energy without entropy= -1790.2508601483 energy(sigma->0) = -1790.24310728
d Force = 0.1445022E+00[ 0.932E-01, 0.196E+00] d Energy = 0.1441493E+00 0.353E-03
d Force = 0.1170279E+02[ 0.118E+02, 0.116E+02] d Ewald = 0.1170306E+02-0.270E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.144149 1 .order -0.144502 -0.195826 -0.093178
(g-gl).g = 0.575E+00 g.g = 0.578E+00 gl.gl = 0.575E+00
g(Force) = 0.578E+00 g(Stress)= 0.000E+00 ortho =-0.499E-02
gamma = 0.99979
trial = 0.34181
opt step = 0.66507 (harmonic = 0.65210) maximal distance =0.06514250
next E = -1790.282992 (d E = -0.18791)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2133816E-01 (-0.4013446E+01)
number of electron 1152.0000036 magnetization
augmentation part 77.2729019 magnetization
free energy = -0.179021789440E+04 energy without entropy= -0.179022955179E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.7263935E-01 (-0.8549040E-01)
number of electron 1152.0000035 magnetization
augmentation part 77.2939174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
0.8749
free energy = -0.179029053375E+04 energy without entropy= -0.179030220243E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.6920594E-02 (-0.1841884E-02)
number of electron 1152.0000035 magnetization
augmentation part 77.2858225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
1.0106 1.8322
free energy = -0.179028361315E+04 energy without entropy= -0.179029530450E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3005477E-02 (-0.1478233E-02)
number of electron 1152.0000035 magnetization
augmentation part 77.2799340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
2.0238 0.8978 0.8978
free energy = -0.179028060768E+04 energy without entropy= -0.179029231769E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1677794E-03 (-0.3938423E-03)
number of electron 1152.0000035 magnetization
augmentation part 77.2817035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.1891 0.8142 0.8521 0.8521
free energy = -0.179028077546E+04 energy without entropy= -0.179029247834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5237793E-04 (-0.7537416E-04)
number of electron 1152.0000035 magnetization
augmentation part 77.2818401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.2262 1.0776 1.0776 0.9207 0.9207
free energy = -0.179028072308E+04 energy without entropy= -0.179029242400E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3230956E-04 (-0.7439596E-05)
number of electron 1152.0000035 magnetization
augmentation part 77.2823744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
2.6303 1.3734 1.3734 0.8429 0.9029 0.9029
free energy = -0.179028069077E+04 energy without entropy= -0.179029238804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1525907E-04 (-0.2650870E-05)
number of electron 1152.0000035 magnetization
augmentation part 77.2824893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
2.6230 1.6691 1.6691 0.9076 0.9076 1.0177 0.9000
free energy = -0.179028067551E+04 energy without entropy= -0.179029237213E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1935434E-05 (-0.3669952E-05)
number of electron 1152.0000035 magnetization
augmentation part 77.2824893 magnetization
free energy = -0.179028067357E+04 energy without entropy= -0.179029237119E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0454 2 -86.4713 3 -86.9585 4 -86.5873 5 -86.9652
6 -87.0723 7 -87.2724 8 -87.0560 9 -86.7889 10 -87.1312
11 -86.4393 12 -86.9262 13 -87.2586 14 -86.5155 15 -86.9427
16 -86.4951 17 -86.9493 18 -86.4560 19 -86.9984 20 -86.9820
21 -86.4002 22 -86.8787 23 -86.9795 24 -86.9561 25 -87.2079
26 -86.3333 27 -87.1569 28 -86.9728 29 -86.3260 30 -87.0152
31 -87.0710 32 -87.1425 33 -86.9865 34 -87.0571 35 -86.6462
36 -86.5860 37 -87.2397 38 -87.0852 39 -87.0614 40 -87.0070
41 -86.9942 42 -86.9783 43 -87.1499 44 -86.6914 45 -86.5765
46 -86.9797 47 -86.8314 48 -86.9373 49 -86.4562 50 -86.4954
51 -86.5644 52 -87.0014 53 -86.4099 54 -86.9731 55 -87.0232
56 -87.1121 57 -87.0533 58 -87.2022 59 -87.0508 60 -86.5255
61 -87.1428 62 -86.5764 63 -87.0383 64 -86.5059 65 -87.0097
66 -86.3319 67 -86.4622 68 -86.3739 69 -86.9127 70 -86.9643
71 -86.9569 72 -86.9296 73 -73.0023 74 -73.0087 75 -72.9560
76 -72.9412 77 -72.9295 78 -72.8223 79 -72.8329 80 -72.9170
81 -73.0522 82 -73.1166 83 -72.9341 84 -73.0388 85 -73.1384
86 -73.0268 87 -72.9808 88 -72.8225 89 -73.0689 90 -72.8334
91 -72.8138 92 -72.9001 93 -72.8708 94 -73.1237 95 -73.1499
96 -73.2338 97 -73.0963 98 -72.8140 99 -72.8392 100 -72.9859
101 -72.8324 102 -72.7589 103 -72.7819 104 -72.8845 105 -73.0069
106 -72.8630 107 -73.0609 108 -72.9528 109 -72.7759 110 -72.7454
111 -72.8655 112 -72.7999 113 -72.9739 114 -72.8653 115 -72.9102
116 -72.8814 117 -72.8867 118 -73.1768 119 -72.7834 120 -73.1443
121 -73.0438 122 -72.8929 123 -73.1529 124 -72.7581 125 -72.7748
126 -73.0652 127 -72.7555 128 -73.0875 129 -73.0215 130 -73.0999
131 -73.0758 132 -73.0138 133 -73.0652 134 -72.8200 135 -72.8758
136 -72.9385 137 -73.0304 138 -73.0645 139 -73.1124 140 -73.2153
141 -73.0482 142 -73.1696 143 -72.9406 144 -72.9650 145 -73.0636
146 -73.0439 147 -72.8754 148 -72.9150 149 -73.0016 150 -73.0041
151 -72.5673 152 -73.0589 153 -72.9214 154 -72.9190 155 -72.9527
156 -72.8009 157 -72.9618 158 -72.9422 159 -72.8377 160 -72.9250
161 -72.8606 162 -72.7407 163 -72.8402 164 -73.0821 165 -72.9708
166 -72.9173 167 -72.7564 168 -72.9067 169 -72.9931 170 -72.8275
171 -72.9860 172 -73.1700 173 -73.0563 174 -72.8982 175 -72.7408
176 -72.8568 177 -73.0183 178 -73.0374 179 -72.6532 180 -72.8939
181 -73.1230 182 -73.0847 183 -73.1448 184 -73.0472 185 -72.8207
186 -72.8298 187 -72.9295 188 -72.9717 189 -73.0440 190 -73.0820
191 -72.6639 192 -72.7718 193 -72.7638 194 -72.8281 195 -72.8545
196 -72.9867 197 -73.0009 198 -72.8578 199 -72.8984 200 -72.8825
201 -72.9445 202 -72.8799 203 -72.9759 204 -72.9497 205 -50.0866
206 -49.9696 207 -49.9207 208 -49.9788 209 -50.1754 210 -50.2475
211 -50.1656 212 -50.0412 213 -50.0840 214 -50.1045 215 -50.0759
216 -50.0456 217 -34.3700 218 -34.3157 219 -34.3835 220 -34.4095
221 -34.4862 222 -35.1303 223 -34.5749 224 -34.2720 225 -34.4614
226 -34.4224 227 -34.3897 228 -34.3581 229 -34.4140 230 -34.3558
231 -34.3773 232 -34.4162 233 -34.4933 234 -35.0174 235 -34.5704
236 -34.3262 237 -34.4803 238 -34.4699 239 -34.4176 240 -34.4614
E-fermi : 1.5797 XC(G=0): -8.8682 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7560 2.00000
2 -18.5954 2.00000
3 -18.5774 2.00000
4 -18.5204 2.00000
5 -18.5179 2.00000
6 -18.4828 2.00000
7 -18.4537 2.00000
8 -18.4024 2.00000
9 -18.3868 2.00000
10 -18.3734 2.00000
11 -18.3505 2.00000
12 -18.3400 2.00000
13 -18.3272 2.00000
14 -18.2827 2.00000
15 -18.2653 2.00000
16 -18.2480 2.00000
17 -18.2338 2.00000
18 -18.1847 2.00000
19 -18.1593 2.00000
20 -18.1275 2.00000
21 -18.1025 2.00000
22 -18.0835 2.00000
23 -18.0698 2.00000
24 -18.0658 2.00000
25 -18.0261 2.00000
26 -18.0139 2.00000
27 -17.9960 2.00000
28 -17.9031 2.00000
29 -17.8891 2.00000
30 -17.8585 2.00000
31 -17.8364 2.00000
32 -17.8080 2.00000
33 -17.8008 2.00000
34 -17.7761 2.00000
35 -17.7419 2.00000
36 -17.7208 2.00000
37 -17.6789 2.00000
38 -17.6323 2.00000
39 -17.6046 2.00000
40 -17.5630 2.00000
41 -17.5565 2.00000
42 -17.5296 2.00000
43 -17.5016 2.00000
44 -17.4591 2.00000
45 -17.4333 2.00000
46 -17.3809 2.00000
47 -17.3694 2.00000
48 -17.3578 2.00000
49 -17.3339 2.00000
50 -17.3200 2.00000
51 -17.3132 2.00000
52 -17.2733 2.00000
53 -17.2661 2.00000
54 -17.2136 2.00000
55 -17.2052 2.00000
56 -17.1983 2.00000
57 -17.1859 2.00000
58 -17.1687 2.00000
59 -17.1490 2.00000
60 -17.1333 2.00000
61 -17.1239 2.00000
62 -17.0952 2.00000
63 -17.0822 2.00000
64 -17.0582 2.00000
65 -17.0178 2.00000
66 -16.9610 2.00000
67 -16.9553 2.00000
68 -16.9398 2.00000
69 -16.9118 2.00000
70 -16.9020 2.00000
71 -16.8886 2.00000
72 -16.8776 2.00000
73 -16.8514 2.00000
74 -16.8379 2.00000
75 -16.8330 2.00000
76 -16.8263 2.00000
77 -16.8242 2.00000
78 -16.8127 2.00000
79 -16.8057 2.00000
80 -16.7907 2.00000
81 -16.7838 2.00000
82 -16.7798 2.00000
83 -16.7628 2.00000
84 -16.7558 2.00000
85 -16.7537 2.00000
86 -16.7386 2.00000
87 -16.7353 2.00000
88 -16.7301 2.00000
89 -16.7276 2.00000
90 -16.7175 2.00000
91 -16.7157 2.00000
92 -16.7122 2.00000
93 -16.7081 2.00000
94 -16.7018 2.00000
95 -16.6976 2.00000
96 -16.6955 2.00000
97 -16.6949 2.00000
98 -16.6847 2.00000
99 -16.6800 2.00000
100 -16.6774 2.00000
101 -16.6612 2.00000
102 -16.6568 2.00000
103 -16.6546 2.00000
104 -16.6516 2.00000
105 -16.6369 2.00000
106 -16.6311 2.00000
107 -16.6266 2.00000
108 -16.6167 2.00000
109 -16.6111 2.00000
110 -16.6065 2.00000
111 -16.6019 2.00000
112 -16.5985 2.00000
113 -16.5912 2.00000
114 -16.5851 2.00000
115 -16.5808 2.00000
116 -16.5760 2.00000
117 -16.5671 2.00000
118 -16.5586 2.00000
119 -16.5551 2.00000
120 -16.5470 2.00000
121 -16.5449 2.00000
122 -16.5351 2.00000
123 -16.5284 2.00000
124 -16.5254 2.00000
125 -16.5213 2.00000
126 -16.5180 2.00000
127 -16.5126 2.00000
128 -16.4942 2.00000
129 -16.4829 2.00000
130 -16.4783 2.00000
131 -16.4257 2.00000
132 -16.3935 2.00000
133 -10.7179 2.00000
134 -9.9298 2.00000
135 -9.8370 2.00000
136 -9.8014 2.00000
137 -9.7708 2.00000
138 -9.7519 2.00000
139 -9.7255 2.00000
140 -9.7217 2.00000
141 -9.6944 2.00000
142 -9.6550 2.00000
143 -9.6344 2.00000
144 -9.5787 2.00000
145 -8.4031 2.00000
146 -8.0237 2.00000
147 -8.0106 2.00000
148 -7.9375 2.00000
149 -7.8581 2.00000
150 -7.7949 2.00000
151 -7.7158 2.00000
152 -7.7083 2.00000
153 -7.6016 2.00000
154 -7.5734 2.00000
155 -7.5646 2.00000
156 -7.5315 2.00000
157 -7.4868 2.00000
158 -7.4687 2.00000
159 -7.4141 2.00000
160 -7.4014 2.00000
161 -7.3352 2.00000
162 -7.2873 2.00000
163 -7.2257 2.00000
164 -7.2074 2.00000
165 -7.1136 2.00000
166 -7.1098 2.00000
167 -7.0847 2.00000
168 -7.0361 2.00000
169 -7.0276 2.00000
170 -6.9870 2.00000
171 -6.9215 2.00000
172 -6.8622 2.00000
173 -6.8015 2.00000
174 -6.7611 2.00000
175 -6.6529 2.00000
176 -6.5374 2.00000
177 -6.5134 2.00000
178 -6.4969 2.00000
179 -6.4533 2.00000
180 -6.3942 2.00000
181 -6.3892 2.00000
182 -6.3123 2.00000
183 -6.2588 2.00000
184 -6.1962 2.00000
185 -6.1200 2.00000
186 -5.9395 2.00000
187 -5.9039 2.00000
188 -5.8712 2.00000
189 -5.8304 2.00000
190 -5.8244 2.00000
191 -5.8011 2.00000
192 -5.8004 2.00000
193 -5.7674 2.00000
194 -5.7407 2.00000
195 -5.7159 2.00000
196 -5.6758 2.00000
197 -5.6488 2.00000
198 -5.6309 2.00000
199 -5.6088 2.00000
200 -5.5609 2.00000
201 -5.5096 2.00000
202 -5.4227 2.00000
203 -5.3791 2.00000
204 -5.3395 2.00000
205 -5.3384 2.00000
206 -5.2967 2.00000
207 -5.2582 2.00000
208 -5.2194 2.00000
209 -5.2031 2.00000
210 -5.1828 2.00000
211 -5.1573 2.00000
212 -5.1316 2.00000
213 -5.0685 2.00000
214 -5.0304 2.00000
215 -4.9848 2.00000
216 -4.9623 2.00000
217 -4.9097 2.00000
218 -4.8753 2.00000
219 -4.8499 2.00000
220 -4.7860 2.00000
221 -4.7789 2.00000
222 -4.7734 2.00000
223 -4.7280 2.00000
224 -4.7080 2.00000
225 -4.6907 2.00000
226 -4.6815 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14161.99634-13964.90912-12757.80584 130.81146 122.13562 -123.79809
Hartree 8767.93531 8932.05323 8877.45922 55.35961 51.06784 -46.09665
E(xc) -5288.68263 -5288.03020 -5287.02765 0.51069 0.16833 -0.25158
Local -11412.44302-11765.81715-12761.14874 -171.19425 -166.34005 160.74225
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Kinetic 21095.62255 21088.33785 20803.23928 -9.35379 -8.88022 13.62592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 50.0404181 43.3231770 -30.7852549 3.0653391 0.7545254 4.7726726
in kB 26.9621707 23.3428684 -16.5873374 1.6516288 0.4065442 2.5715535
external PRESSURE = 11.2392339 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
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-----------------------------------------------------------------------------------------------
-.116E+02 0.619E+01 0.433E+02 0.622E-12 0.169E-12 0.110E-11 0.116E+02 -.620E+01 -.433E+02 0.466E-02 0.379E-02 -.157E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47380 1.41227 0.06855 -0.021035 -0.146485 -0.132535
3.91206 0.83458 5.42135 -0.096144 0.266330 -0.050435
0.93609 3.86769 1.81212 0.127607 0.225298 0.015233
3.34191 3.42365 3.57761 0.231285 -0.129626 0.241963
1.52798 1.38603 7.17849 -0.080436 -0.120645 0.056020
3.86840 0.92142 12.64864 0.036582 0.023855 -0.014363
0.91932 3.73456 9.05935 -0.173580 -0.135864 0.102562
3.27235 3.31853 10.93823 0.019316 -0.004950 -0.162994
1.50962 6.21827 0.02156 -0.177709 -0.149592 -0.172521
3.80549 5.74836 5.46662 0.054228 -0.023644 0.146324
0.96519 8.64628 1.72471 -0.040970 -0.115874 0.178166
3.19636 8.12769 3.60912 0.125991 0.030508 0.196018
1.41676 6.19688 7.31739 0.034379 0.378466 0.059336
3.87073 5.68017 12.61879 0.012585 0.208717 -0.039218
0.91967 8.71418 9.10184 0.054589 0.016487 -0.134359
3.33655 8.26660 10.78944 0.159236 -0.181344 0.115629
1.59031 11.02847 0.00144 0.054058 -0.036881 -0.269170
3.79998 10.47922 5.41453 0.043846 -0.048344 -0.012419
0.87646 13.38842 1.84341 -0.025763 0.069405 0.141630
3.23303 12.85618 3.64764 0.024954 0.225418 0.051580
1.53256 10.95927 7.26294 -0.021002 0.028764 0.172536
3.93333 10.60352 12.55555 0.128688 0.025278 0.134049
0.90669 13.37840 9.00180 0.093898 -0.018588 -0.083916
3.30779 12.96424 10.80509 0.124689 -0.057689 -0.335338
6.24170 1.35613 0.10578 0.142313 -0.144980 -0.313773
8.65099 1.20903 5.55958 0.063527 -0.104484 0.067389
5.72118 3.84547 1.81614 0.046863 0.284553 -0.015888
8.14367 3.48478 3.61055 -0.032114 0.314651 0.051937
6.13639 1.47905 7.33097 0.047301 0.125826 0.025563
8.61602 0.91455 12.63750 -0.036162 0.091143 0.149645
5.59839 3.81440 9.08886 -0.230422 -0.142348 0.073541
8.04831 3.41265 10.91319 0.038522 0.100209 -0.206831
6.25002 6.21946 0.00130 -0.040918 -0.104425 -0.015930
8.71033 5.82368 5.49799 -0.080307 -0.013314 0.148081
5.62763 8.53724 1.81784 0.141201 0.037812 -0.079935
8.21477 8.15932 3.70834 -0.051412 -0.144633 0.091737
6.23097 6.23636 7.26434 0.095906 0.132086 0.106049
8.63792 5.83558 12.61534 0.170181 0.069832 0.000211
5.70149 8.72998 9.05741 -0.044731 -0.231119 0.307167
8.07409 8.20778 10.83792 0.053111 0.112730 -0.196206
6.26466 10.95969 0.01619 0.136448 -0.132051 -0.252045
8.70152 10.57842 5.46203 0.076680 0.052644 -0.052527
5.57739 13.28003 1.77473 -0.164731 -0.195008 0.051253
7.90265 12.75784 3.54522 0.196569 -0.001991 -0.082092
6.35632 11.01570 7.22574 -0.097811 0.254707 -0.007310
8.66162 10.57848 12.61198 -0.237492 -0.035878 0.131563
5.68457 13.39894 9.00481 0.033850 -0.034673 -0.044074
8.04569 12.96698 10.82644 -0.093533 -0.059277 -0.345969
10.95854 1.34499 -0.00494 -0.185001 0.102398 -0.030861
13.52543 1.12840 5.36550 0.150336 0.110289 0.016034
10.51244 3.97684 1.78022 -0.042338 -0.126611 -0.076026
12.91408 3.47130 3.53402 0.222130 0.117138 0.179903
11.04588 1.49077 7.32694 0.112916 0.216997 0.021046
13.43936 0.87154 12.67986 0.020374 -0.070856 0.054357
10.47474 3.85657 9.16538 -0.099885 -0.046817 -0.008499
12.89103 3.26246 10.90299 -0.049468 -0.154817 0.000064
11.07572 6.32840 -0.00865 -0.232600 -0.122377 -0.106915
13.41734 5.88909 5.42072 -0.098567 -0.087109 0.022808
10.42140 8.65295 1.75941 0.168509 0.038531 -0.202521
12.74449 8.33142 3.61666 0.286607 0.136677 0.011384
11.04972 6.19305 7.34551 -0.098900 0.157643 0.007443
13.47776 5.67289 12.61574 0.144401 0.175886 -0.133871
10.47675 8.66738 9.05727 -0.273083 -0.101565 0.029309
12.93411 8.23199 10.77577 -0.010132 -0.100488 -0.003787
11.03540 11.05979 14.34283 0.068139 -0.114604 -0.145747
13.34520 10.61174 5.46953 0.186004 -0.059494 0.127685
10.29975 13.36256 1.77697 -0.055707 -0.063814 -0.037517
12.90868 13.03313 3.67622 -0.079233 -0.016831 -0.120005
11.05765 11.09106 7.25693 -0.244425 0.056274 0.042148
13.50522 10.54071 12.62827 0.008882 0.062204 -0.000569
10.49391 13.44164 9.07605 -0.016131 -0.133124 0.201235
12.91077 12.90997 10.82815 -0.199136 -0.111546 -0.065221
1.44366 0.45690 1.38136 0.007638 -0.045155 0.047672
0.95310 2.86409 0.53980 0.003647 0.068229 -0.079507
3.36494 4.27410 4.97373 0.038925 -0.006921 0.044992
4.22565 4.13850 2.38205 0.050656 -0.022589 -0.017064
1.80100 3.31709 3.07311 -0.173563 0.051888 -0.145797
3.04252 1.45659 6.65290 0.114064 0.013751 -0.066302
0.67469 0.85961 5.89400 -0.044783 0.072214 0.014570
1.40162 0.46368 8.50843 -0.097601 -0.134346 0.072942
3.85232 1.86028 11.31699 0.003441 0.011382 0.076589
1.04947 2.85287 7.70071 0.036715 0.193123 0.052410
3.25841 4.20179 12.29629 -0.145951 -0.040235 0.060822
4.14508 4.04536 9.77164 -0.025399 -0.082976 0.082286
1.78048 3.18035 10.32013 -0.131942 0.042332 -0.091929
2.99363 1.50867 13.88804 0.030420 -0.040562 -0.061949
0.59227 0.83539 13.20988 -0.002511 0.052157 0.130282
1.54120 5.29715 1.35056 0.007221 -0.215848 0.178382
3.72938 6.69762 4.15446 0.065340 -0.103057 0.009067
0.90676 7.65461 0.43979 -0.015214 0.053575 -0.056077
3.11590 9.07035 4.92918 0.037154 -0.055703 0.022880
4.12182 8.71726 2.41194 -0.099931 -0.000391 0.091251
1.72102 7.95498 2.99806 -0.222475 -0.029634 -0.233009
2.92890 6.26843 6.73619 0.088408 -0.022083 0.008438
0.52083 5.69407 6.06036 -0.039923 0.045317 -0.133990
1.34863 5.23781 8.62733 0.010565 0.017632 0.046996
0.96231 7.67062 7.84491 0.059140 -0.333690 -0.089013
3.37462 9.14040 12.15710 -0.022642 0.121575 0.136708
4.17096 8.97124 9.55149 0.023653 0.043879 0.026239
1.76773 8.13505 10.35851 -0.030469 -0.028648 -0.053393
3.00526 6.37375 13.81003 -0.012971 0.080345 -0.027583
0.58893 5.54128 13.25085 0.115217 0.007487 -0.001411
1.75232 9.99009 1.23426 0.179983 0.106100 -0.068822
3.72122 11.38582 4.06440 -0.005519 -0.075687 -0.076474
0.94538 12.40552 0.55708 0.077276 0.062130 0.063706
3.37746 13.73644 5.01438 -0.082761 -0.332362 -0.191490
4.05576 13.40266 2.34256 0.130748 -0.056422 -0.024551
1.69941 12.82895 3.13330 -0.140287 0.080456 -0.049414
3.05930 11.11532 6.71766 0.055091 0.035439 -0.250823
1.57266 10.12138 8.66355 -0.062977 -0.107671 0.032288
3.90629 11.51545 11.21543 -0.022354 0.045784 -0.109346
0.98934 12.43196 7.68128 -0.216101 0.214518 0.092538
3.32567 13.85946 12.15621 0.084769 0.171046 0.159626
4.17668 13.58717 9.57083 -0.215199 -0.084287 0.097242
1.78521 12.84561 10.26476 -0.010395 -0.002135 -0.085031
3.05874 11.29623 13.74023 -0.083636 -0.100775 0.049036
0.64686 10.46388 13.17893 0.085565 0.025804 0.125557
6.11636 0.38792 1.40969 0.096316 0.068008 0.072136
8.77975 2.12347 4.17890 0.062555 0.319069 -0.037125
5.72099 2.81781 0.56361 -0.056020 0.019664 -0.027732
8.03003 4.48748 4.88520 -0.082966 0.283331 0.061245
9.01428 4.13024 2.41525 -0.020057 0.021088 0.013560
6.63755 3.25054 3.02752 0.099820 -0.047012 0.063334
5.40817 0.77739 6.06088 0.089868 -0.104091 -0.037904
6.29211 0.45569 8.57979 -0.060254 -0.180198 0.153571
8.55908 1.95787 11.39368 0.009431 -0.009892 -0.066351
5.31188 2.77895 7.88208 -0.130521 0.068434 0.049202
8.07955 4.36451 12.22906 -0.122693 -0.092150 0.055323
8.97648 4.06420 9.74191 -0.136297 -0.029608 0.169682
6.56664 3.26752 10.27182 0.050203 -0.076562 0.092218
7.78136 1.44553 13.94656 -0.177596 -0.035908 0.077111
5.38327 0.81798 13.21406 0.068337 -0.028414 0.051029
6.35297 5.25381 1.30854 -0.028419 -0.218762 0.023210
9.00109 6.83879 4.27504 0.107583 -0.030963 -0.059647
5.60812 7.63575 0.44723 -0.006829 -0.078848 0.055334
8.17408 9.11249 5.03672 0.123619 -0.124477 0.091919
8.93018 8.75115 2.36481 -0.041256 0.051522 0.125576
7.72278 6.41663 6.65423 0.059645 0.055419 0.095447
5.33290 5.71413 6.02368 -0.140337 -0.021148 -0.189349
6.21400 5.19721 8.51489 0.034790 0.165483 -0.123379
8.58733 6.73637 11.26694 0.003371 -0.203547 -0.055803
5.69419 7.66582 7.82458 0.020924 -0.243030 -0.162537
8.13428 9.11136 12.17226 0.068984 0.192197 0.196813
8.94682 8.79178 9.59860 0.098526 -0.066347 0.011013
6.53618 8.12596 10.32575 0.014699 0.068406 -0.151444
7.75839 6.45391 13.82767 -0.077593 0.089815 0.005821
5.37969 5.50536 13.21842 0.155391 -0.025733 0.156170
6.15739 9.99788 1.31919 0.067570 0.039741 0.094831
8.57575 11.37060 4.04566 -0.133331 -0.012969 0.058473
5.66018 12.41491 0.40322 0.004212 0.129519 0.274699
8.72578 13.31082 2.22758 0.111570 -0.230662 -0.466256
6.39723 12.55631 2.98635 -0.284500 0.102188 0.003003
7.89023 11.24288 6.70443 -0.032004 0.030216 -0.095349
6.39798 10.09494 8.57150 -0.025663 -0.024105 0.116433
8.58212 11.51924 11.29575 0.029155 -0.084557 0.039280
5.71975 12.43918 7.69570 -0.040789 -0.080774 -0.177987
7.98032 13.90176 12.14125 -0.073366 -0.037793 0.083767
8.98690 13.60592 9.65913 -0.097671 -0.018080 0.049831
6.55175 12.79068 10.22837 0.193449 -0.082341 0.116890
7.81255 11.10991 13.90532 0.057037 -0.094010 -0.101030
5.45546 10.41335 13.09586 -0.128397 0.022744 0.009723
10.72172 0.51073 1.37533 -0.002521 -0.112598 0.163169
13.52974 2.04777 4.00720 -0.041499 0.192289 -0.051748
12.89796 4.46612 4.83311 0.109712 0.159071 -0.053525
13.78384 4.07366 2.30124 0.058161 0.019219 0.065713
11.40428 3.32693 2.98869 -0.201430 -0.000724 -0.210324
10.17773 0.92115 6.08310 -0.033019 -0.037745 0.157896
11.09309 0.48323 8.59644 -0.017364 -0.137754 0.282548
13.36765 1.78218 11.33415 -0.073366 0.048224 0.041633
10.35779 2.86364 7.89915 0.000736 0.086290 0.064763
12.96300 4.16422 12.25511 -0.109999 -0.083281 0.040567
13.76406 3.76598 9.61848 0.156075 -0.069086 -0.138880
11.36022 3.24601 10.37322 0.019528 -0.089928 0.191879
12.52775 1.37235 13.92767 0.185216 -0.111864 -0.007776
10.15382 0.68790 13.09326 0.017417 -0.045958 0.036458
11.04614 5.46346 1.37084 0.079277 0.107655 -0.059855
13.40132 6.96815 4.21520 0.167901 -0.215926 0.080741
10.50965 7.79688 0.37856 0.000700 -0.020235 0.034823
12.49537 9.33545 4.87956 -0.008894 0.216097 0.069259
11.31151 7.98681 2.94271 -0.282564 0.000346 -0.183410
12.51931 6.36531 6.69301 0.008062 0.000803 -0.027892
10.11166 5.46998 6.23521 -0.036541 0.005303 -0.068660
11.12160 5.26579 8.67890 0.055770 0.007299 0.108439
10.49045 7.65275 7.78154 0.079006 -0.167092 0.007503
13.04085 9.05812 12.17143 -0.030742 0.044853 0.156205
13.75513 8.94757 9.53730 -0.092522 -0.020574 0.156675
11.36839 8.16497 10.31546 0.009097 -0.002217 -0.082373
12.57950 6.37386 13.78420 -0.017636 -0.037210 0.018625
10.16832 5.72676 13.14622 0.053645 0.063082 0.129915
10.89973 10.14367 1.31092 0.010271 -0.134164 0.003118
13.60920 11.68181 4.27284 0.031447 0.119674 -0.021254
10.50663 12.52569 0.37730 0.095518 0.032430 -0.064134
12.88076 14.10002 4.90127 -0.047103 -0.052168 0.054352
13.72086 13.52762 2.34677 0.118798 0.114874 -0.027464
12.57363 11.28281 6.74327 0.033937 0.005107 -0.083564
10.23238 10.54035 5.96839 0.026078 0.019900 -0.038449
10.99944 10.09490 8.52633 0.007779 -0.013743 0.102866
13.43373 11.44840 11.27922 -0.003172 -0.194171 0.082769
10.46500 12.50855 7.75002 -0.053184 0.074463 0.040433
12.97843 13.78425 12.18872 0.020983 0.045003 0.119150
13.77485 13.49148 9.58256 -0.019244 -0.009957 -0.116670
11.37558 12.82378 10.29834 0.044213 0.004862 -0.093163
12.59060 11.08360 13.86813 0.070676 -0.010868 -0.061860
10.20706 10.47025 13.07368 0.187947 0.061336 0.195272
4.01895 1.75666 3.84839 -0.103859 0.150632 -0.167471
4.04760 6.62016 11.06433 -0.258203 0.061629 -0.073052
0.58238 10.03710 6.01242 -0.177853 0.241423 -0.374104
7.74540 2.12118 6.84306 -0.071308 -0.155162 0.026883
6.56502 7.68437 3.14992 -0.080006 -0.024010 0.275467
8.15521 14.03614 4.76652 0.076863 0.052772 -0.167691
5.49614 10.11683 5.88633 0.067649 0.161072 -0.281866
10.36209 3.04937 0.21058 0.046266 -0.026380 -0.053404
12.67019 1.98235 6.73073 -0.011093 -0.029717 0.203908
13.71345 9.16133 2.30039 -0.027100 0.079846 -0.191416
13.60055 6.55689 11.01677 -0.216947 0.040931 0.037424
11.24519 12.57562 3.13818 -0.083723 0.121763 0.195990
3.57480 1.17952 3.02590 0.045521 -0.127415 0.042253
3.71889 6.02658 10.20359 -0.026516 -0.039967 0.064898
0.45400 9.02038 6.37025 0.078897 -0.316347 0.105661
7.57465 3.13694 6.48347 0.079624 0.184402 -0.036947
6.74421 6.66106 2.78581 -0.174613 -0.020817 0.000457
7.96064 0.31570 3.88577 0.164937 0.013757 -0.149810
5.44846 9.07308 6.20965 0.196409 -0.178797 0.021716
10.81821 3.61040 13.76086 -0.051978 0.003961 0.114085
12.46841 3.00820 6.40053 0.195576 0.141277 -0.047925
13.90325 10.19010 2.63752 -0.166021 0.101323 0.006537
13.16496 5.96597 10.20474 -0.014590 -0.145886 -0.043150
11.36430 11.53066 2.81800 -0.177036 -0.029171 0.066689
5.10095 1.79030 3.66621 0.021134 0.052960 -0.122477
5.13207 6.72345 10.96605 0.102940 0.025125 -0.092886
1.14399 9.96186 5.07619 0.135929 -0.036673 0.021461
8.35115 2.18522 7.74711 0.083805 0.064694 0.086517
5.93264 7.57994 4.04053 -0.069536 -0.061484 -0.062559
9.25731 13.83374 4.66500 -0.067080 0.173125 -0.223942
6.07163 10.13438 4.95388 0.078700 0.016927 0.025983
9.27393 3.04336 0.03972 0.087578 -0.016150 -0.101728
13.30469 2.06159 7.62077 0.051244 0.022829 -0.078399
13.09746 9.23727 1.39564 -0.066433 0.107489 0.030371
0.30022 6.59850 10.84785 0.136064 0.024666 -0.141186
10.64003 12.54048 4.05269 -0.019748 -0.060387 -0.031559
-----------------------------------------------------------------------------------
total drift: -0.075651 -0.008440 0.005303
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.2806735742 eV
energy without entropy= -1790.2923711877 energy(sigma->0) = -1790.28457278
d Force = 0.4190539E-01[-0.431E-02, 0.881E-01] d Energy = 0.4144272E-01 0.463E-03
d Force = 0.1121279E+02[ 0.113E+02, 0.111E+02] d Ewald = 0.1121312E+02-0.332E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.4423725E-01 (-0.5336894E+01)
number of electron 1152.0000047 magnetization
augmentation part 77.2539308 magnetization
free energy = -0.179032491276E+04 energy without entropy= -0.179033672401E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.9810142E-01 (-0.1158663E+00)
number of electron 1152.0000046 magnetization
augmentation part 77.2774015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
0.8690
free energy = -0.179042301418E+04 energy without entropy= -0.179043485062E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.9149875E-02 (-0.2569433E-02)
number of electron 1152.0000046 magnetization
augmentation part 77.2680988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
1.0091 1.7962
free energy = -0.179041386430E+04 energy without entropy= -0.179042575862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3974985E-02 (-0.2163913E-02)
number of electron 1152.0000046 magnetization
augmentation part 77.2615918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
2.0149 0.8689 0.8689
free energy = -0.179040988932E+04 energy without entropy= -0.179042183445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1234425E-03 (-0.5127203E-03)
number of electron 1152.0000046 magnetization
augmentation part 77.2627075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
2.2037 0.8144 0.8493 0.8493
free energy = -0.179041001276E+04 energy without entropy= -0.179042194074E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.8118371E-04 (-0.1299729E-03)
number of electron 1152.0000046 magnetization
augmentation part 77.2630943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
2.2402 1.0570 1.0570 0.9182 0.9182
free energy = -0.179040993158E+04 energy without entropy= -0.179042185562E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4168291E-04 (-0.1267198E-04)
number of electron 1152.0000046 magnetization
augmentation part 77.2637393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
2.6547 1.3639 1.3639 0.8311 0.8953 0.8953
free energy = -0.179040988990E+04 energy without entropy= -0.179042180378E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1801093E-04 (-0.4499488E-05)
number of electron 1152.0000046 magnetization
augmentation part 77.2640035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
2.6428 1.5914 1.5914 0.9004 0.9004 0.9780 0.8937
free energy = -0.179040987188E+04 energy without entropy= -0.179042178336E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.6432965E-06 (-0.4823137E-05)
number of electron 1152.0000046 magnetization
augmentation part 77.2640035 magnetization
free energy = -0.179040987124E+04 energy without entropy= -0.179042178456E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -86.9986 2 -86.5022 3 -86.9266 4 -86.5924 5 -86.9937
6 -87.0532 7 -87.2583 8 -87.0889 9 -86.8069 10 -87.1137
11 -86.4206 12 -86.9455 13 -87.2369 14 -86.5372 15 -86.9938
16 -86.5330 17 -86.9110 18 -86.4447 19 -86.9523 20 -86.9710
21 -86.4305 22 -86.9070 23 -86.9755 24 -86.9791 25 -87.1791
26 -86.3190 27 -87.1464 28 -86.9559 29 -86.3605 30 -87.0245
31 -87.1031 32 -87.1238 33 -86.9832 34 -87.0377 35 -86.6454
36 -86.5472 37 -87.2339 38 -87.0857 39 -87.0898 40 -87.0735
41 -87.0209 42 -86.9969 43 -87.1035 44 -86.6942 45 -86.5847
46 -86.9776 47 -86.8987 48 -86.9520 49 -86.4696 50 -86.4954
51 -86.5465 52 -87.0105 53 -86.4124 54 -86.9640 55 -87.0439
56 -87.1237 57 -87.0547 58 -87.1879 59 -87.0196 60 -86.5392
61 -87.1455 62 -86.5907 63 -87.0657 64 -86.5102 65 -86.9970
66 -86.3212 67 -86.4252 68 -86.3484 69 -86.9530 70 -86.9486
71 -86.9738 72 -86.9439 73 -72.9611 74 -72.9494 75 -72.9535
76 -72.9487 77 -72.8975 78 -72.8370 79 -72.8584 80 -72.9425
81 -73.0563 82 -73.1085 83 -72.9463 84 -73.0778 85 -73.1413
86 -72.9817 87 -72.9629 88 -72.8329 89 -73.0606 90 -72.8271
91 -72.8437 92 -72.8701 93 -72.8729 94 -73.1235 95 -73.1062
96 -73.2089 97 -73.1434 98 -72.8461 99 -72.8749 100 -73.0016
101 -72.8309 102 -72.7785 103 -72.7345 104 -72.8263 105 -72.9376
106 -72.8887 107 -73.0648 108 -72.9267 109 -72.7853 110 -72.8067
111 -72.8912 112 -72.8039 113 -72.9560 114 -72.9325 115 -72.9315
116 -72.8754 117 -72.8677 118 -73.1159 119 -72.7512 120 -73.0789
121 -73.0545 122 -72.8731 123 -73.1312 124 -72.7750 125 -72.8122
126 -73.0581 127 -72.7960 128 -73.0576 129 -73.0261 130 -73.1035
131 -73.0889 132 -72.9994 133 -73.0815 134 -72.7724 135 -72.8847
136 -72.9135 137 -72.9761 138 -73.0754 139 -73.0951 140 -73.2135
141 -73.0512 142 -73.1684 143 -72.9785 144 -73.0316 145 -73.1306
146 -73.0218 147 -72.8744 148 -72.9103 149 -73.0171 150 -72.9712
151 -72.5652 152 -73.0351 153 -72.9420 154 -72.9072 155 -72.9501
156 -72.8342 157 -72.9125 158 -72.9761 159 -72.9023 160 -72.9568
161 -72.9239 162 -72.7126 163 -72.8526 164 -73.1022 165 -72.9487
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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
18.823 26.264 0.001 0.000 0.001 0.001 0.001 0.001
26.264 36.652 0.001 0.001 0.001 0.001 0.001 0.002
0.001 0.001 4.226 0.000 -0.000 7.879 0.001 -0.000
0.000 0.001 0.000 4.226 0.000 0.001 7.879 0.001
0.001 0.001 -0.000 0.000 4.226 -0.000 0.001 7.879
0.001 0.001 7.879 0.001 -0.000 14.699 0.001 -0.000
0.001 0.001 0.001 7.879 0.001 0.001 14.699 0.001
0.001 0.002 -0.000 0.001 7.879 -0.000 0.001 14.699
total augmentation occupancy for first ion, spin component: 1
13.620 -7.238 0.150 0.004 0.121 -0.057 0.000 -0.048
-7.238 3.980 -0.099 -0.004 -0.083 0.035 -0.000 0.030
0.150 -0.099 6.146 0.150 -0.117 -2.029 -0.058 0.046
0.004 -0.004 0.150 6.481 -0.092 -0.058 -2.162 0.029
0.121 -0.083 -0.117 -0.092 6.066 0.046 0.029 -1.998
-0.057 0.035 -2.029 -0.058 0.046 0.690 0.022 -0.018
0.000 -0.000 -0.058 -2.162 0.029 0.022 0.742 -0.011
-0.048 0.030 0.046 0.029 -1.998 -0.018 -0.011 0.679
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14169.53040-13957.16534-12773.39338 130.99299 123.91505 -129.88483
Hartree 8758.96771 8934.58228 8871.59660 55.85724 52.83188 -48.18052
E(xc) -5288.09615 -5287.42712 -5286.39183 0.50419 0.16327 -0.24214
Local -11395.26315-11776.09520-12740.34474 -171.86374 -170.11646 168.17849
n-local -1043.32018 -1052.01601 -985.24209 -2.84533 2.86051 -0.63703
augment 555.68860 556.62260 541.40923 -0.24678 -0.22420 0.89353
Kinetic 21091.89810 21085.27820 20801.21607 -9.26237 -8.32748 14.21133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 47.5440905 40.9789753 -33.9505886 3.1362014 1.1025787 4.3388290
in kB 25.6171298 22.0797941 -18.2928441 1.6898100 0.5940781 2.3377952
external PRESSURE = 9.8013599 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.933E+01 0.375E+02 -.167E+01 -.981E+01 -.426E+02 0.339E+01 0.573E+00 0.518E+01 -.173E+01 0.894E-04 0.150E-03 0.604E-03
0.803E+01 -.332E+02 0.855E+01 -.873E+01 0.383E+02 -.103E+02 0.807E+00 -.512E+01 0.177E+01 -.191E-03 -.431E-03 0.503E-03
-.692E+01 0.367E+02 0.341E+01 0.758E+01 -.419E+02 -.519E+01 -.835E+00 0.509E+01 0.176E+01 -.359E-04 0.205E-03 -.160E-03
0.162E+02 -.248E+02 0.269E+02 -.170E+02 0.280E+02 -.310E+02 0.958E+00 -.322E+01 0.398E+01 0.508E-04 0.159E-03 0.503E-03
0.198E+01 0.383E+02 -.164E+01 -.197E+01 -.435E+02 0.321E+01 0.208E+00 0.521E+01 -.157E+01 0.269E-04 0.413E-03 0.993E-03
-.196E+02 -.130E+02 0.308E+02 0.218E+02 0.158E+02 -.349E+02 -.223E+01 -.274E+01 0.416E+01 0.170E-04 0.265E-03 -.226E-03
0.722E+01 -.364E+02 0.855E+01 -.794E+01 0.416E+02 -.102E+02 0.934E+00 -.511E+01 0.160E+01 0.201E-04 -.151E-03 0.217E-03
-.657E+01 -.391E+02 -.756E+01 0.733E+01 0.443E+02 0.922E+01 -.921E+00 -.511E+01 -.165E+01 -.115E-03 -.362E-03 0.303E-03
0.165E+02 0.157E+02 0.331E+02 -.187E+02 -.188E+02 -.372E+02 0.215E+01 0.293E+01 0.413E+01 0.105E-03 0.279E-03 -.748E-05
-.677E+01 0.341E+02 0.143E+01 0.712E+01 -.393E+02 -.289E+01 -.531E+00 0.519E+01 0.153E+01 -.242E-03 0.682E-04 0.329E-03
-.421E+02 0.648E+01 0.886E+00 0.474E+02 -.629E+01 -.192E+01 -.538E+01 -.131E+00 0.906E+00 0.363E-04 -.428E-04 0.751E-03
-.385E+02 0.486E+01 0.153E+01 0.440E+02 -.436E+01 -.212E+01 -.545E+01 -.502E+00 0.511E+00 0.686E-04 0.425E-03 -.189E-03
-.121E+02 0.243E+01 0.385E+02 0.151E+02 -.291E+01 -.432E+02 -.282E+01 0.454E+00 0.468E+01 -.500E-04 -.592E-04 0.836E-03
-.147E+02 0.276E+01 -.319E+02 0.178E+02 -.231E+01 0.364E+02 -.307E+01 -.404E+00 -.454E+01 -.331E-03 -.428E-03 0.174E-03
0.180E+02 0.338E+01 -.356E+02 -.212E+02 -.402E+01 0.400E+02 0.312E+01 0.567E+00 -.440E+01 -.421E-04 0.180E-03 0.200E-03
-.435E+02 0.637E+01 -.455E+01 0.482E+02 -.709E+01 0.414E+01 -.487E+01 0.906E+00 0.228E+00 0.120E-03 0.990E-04 0.606E-03
-.153E+02 -.278E+01 0.397E+02 0.183E+02 0.287E+01 -.444E+02 -.284E+01 -.762E-01 0.466E+01 0.335E-04 0.250E-03 0.869E-03
0.382E+02 -.508E+01 0.165E+01 -.434E+02 0.506E+01 -.260E+01 0.535E+01 0.332E-02 0.838E+00 0.964E-04 0.246E-03 -.213E-03
-.151E+02 0.505E+00 -.318E+02 0.183E+02 -.395E-01 0.361E+02 -.311E+01 -.421E+00 -.443E+01 0.151E-03 -.126E-03 0.813E-04
0.151E+02 -.882E+00 0.346E+02 -.182E+02 0.140E+01 -.391E+02 0.302E+01 -.412E+00 0.448E+01 -.510E-04 -.359E-03 -.729E-04
-.401E+02 0.654E+01 0.346E+01 0.455E+02 -.633E+01 -.443E+01 -.542E+01 -.188E+00 0.838E+00 0.298E-03 0.248E-03 -.185E-03
0.156E+02 -.685E+01 -.392E+02 -.185E+02 0.654E+01 0.436E+02 0.288E+01 0.248E+00 -.448E+01 -.238E-03 0.769E-04 0.604E-03
-----------------------------------------------------------------------------------------------
-.117E+02 0.706E+01 0.421E+02 0.205E-11 -.430E-12 0.284E-13 0.115E+02 -.708E+01 -.421E+02 0.674E-02 0.240E-02 -.856E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47374 1.41210 0.06757 0.000639 -0.092923 -0.029851
3.91739 0.83180 5.41930 -0.124259 0.250672 -0.086519
0.94060 3.87384 1.81226 0.042055 -0.051372 -0.035887
3.34763 3.42603 3.57886 0.068761 -0.148823 0.205066
1.53166 1.38600 7.17854 -0.031665 -0.008141 0.044659
3.87172 0.91848 12.64778 -0.038314 0.110422 0.110915
0.91490 3.73423 9.05739 -0.066213 -0.061523 0.050128
3.26808 3.31951 10.94190 -0.035644 -0.022944 -0.133937
1.50804 6.21863 0.01830 -0.070920 -0.100932 -0.075449
3.80872 5.74743 5.47081 -0.032916 -0.001498 0.105669
0.96674 8.64243 1.72362 -0.096700 0.104725 0.077820
3.19321 8.12453 3.61428 0.047286 -0.022759 -0.026203
1.41987 6.20343 7.31963 -0.019119 0.009128 -0.124626
3.86953 5.67943 12.61874 0.056283 0.182982 0.020884
0.92210 8.71607 9.10139 0.007835 -0.141399 -0.054999
3.33771 8.26500 10.79425 0.124633 -0.072484 0.051128
1.59641 11.02602 -0.00223 -0.104320 0.094853 -0.093843
3.79815 10.47800 5.41070 0.152168 0.067403 -0.049761
0.87563 13.39191 1.84703 0.057922 0.008237 0.012351
3.23240 12.86154 3.64514 -0.010961 -0.134533 -0.025757
1.53396 10.95634 7.26289 -0.085134 0.093282 0.019915
3.93765 10.60472 12.55296 -0.064603 0.182036 0.137267
0.90632 13.37576 8.99825 0.000421 -0.020672 -0.107597
3.30941 12.96183 10.79735 -0.038675 0.029215 -0.054845
6.24728 1.35223 0.10490 -0.098623 -0.045793 -0.114726
8.64934 1.21508 5.56524 0.020404 -0.110777 -0.011009
5.72255 3.85114 1.81549 0.103807 -0.007335 -0.022614
8.13993 3.49218 3.61341 0.034366 0.358037 0.006924
6.12813 1.48191 7.33832 0.074631 0.093252 -0.041317
8.61534 0.91370 12.63775 -0.113590 -0.018148 0.053676
5.58878 3.81474 9.09247 -0.009247 -0.007818 0.068197
8.04414 3.41234 10.91402 0.055708 0.127691 -0.106156
6.25069 6.21954 0.00205 0.024940 -0.127639 -0.051433
8.70967 5.82147 5.50476 0.015083 0.235125 0.055358
5.62660 8.53389 1.82030 0.118972 0.054939 0.023145
8.21847 8.15789 3.71544 -0.079860 -0.203969 -0.032042
6.23548 6.24193 7.26533 -0.036631 0.004264 -0.055583
8.64101 5.83474 12.61523 -0.102380 -0.023481 0.039546
5.69866 8.73086 9.06371 0.049201 -0.191637 -0.009159
8.07250 8.20706 10.83592 0.136208 -0.031882 0.016556
6.26513 10.95473 0.01297 0.077341 0.067978 -0.049319
8.70880 10.57761 5.46295 -0.067831 -0.106018 -0.062942
5.57174 13.27584 1.77779 -0.002360 -0.023591 -0.051064
7.90244 12.75118 3.54167 0.029951 -0.002025 -0.182327
6.35986 11.01730 7.22151 -0.126001 0.020654 0.015156
8.65789 10.57471 12.61402 0.061925 0.102559 0.141093
5.68172 13.39513 9.00410 0.042335 -0.118017 -0.115666
8.04045 12.96164 10.81891 0.115170 0.019054 0.029429
10.94938 1.34089 -0.00141 -0.040307 0.031943 0.044028
13.53265 1.13515 5.36567 -0.056063 -0.029675 -0.018162
10.51223 3.97762 1.77968 -0.010712 -0.130993 -0.067383
12.91803 3.47288 3.53433 0.054513 0.136631 0.005716
11.04615 1.49617 7.33521 0.089121 -0.006702 -0.145224
13.43674 0.86597 12.68182 0.024230 -0.046032 0.150259
10.47279 3.85783 9.16893 -0.074878 -0.043193 0.141202
12.88913 3.25662 10.90496 -0.062528 -0.078726 -0.113264
11.07275 6.32677 -0.00929 -0.100170 -0.028391 -0.134788
13.41782 5.89004 5.41883 -0.030879 0.031276 0.152771
10.42075 8.65719 1.75364 -0.012680 -0.147625 -0.043675
12.74533 8.34013 3.61315 0.140671 -0.004477 0.002561
11.05003 6.19069 7.34666 -0.097446 0.010131 0.015764
13.47861 5.67167 12.61230 0.098077 0.194073 -0.066768
10.47121 8.66683 9.05452 -0.033161 -0.238378 0.124693
12.93632 8.23280 10.77541 -0.009617 -0.044758 0.068008
11.03461 11.05948 14.34430 0.082404 -0.067544 -0.143047
13.34584 10.61717 5.47108 0.151824 -0.005695 0.093681
10.29233 13.35630 1.78091 0.136098 -0.083200 -0.043549
12.91204 13.03757 3.67719 -0.170772 0.026878 -0.139450
11.05534 11.09575 7.25951 -0.034041 0.029623 -0.042366
13.50449 10.54006 12.63144 0.069812 0.031505 0.041948
10.49156 13.43839 9.07732 0.051420 0.067297 0.260858
12.90868 12.90428 10.82515 -0.061032 -0.071113 -0.024725
1.44293 0.45854 1.38221 0.010952 -0.022240 0.049199
0.95839 2.86689 0.53732 -0.012571 0.129081 0.001703
3.36848 4.27362 4.97664 0.037864 -0.043164 0.044228
4.22846 4.14230 2.38314 0.043785 0.011704 -0.019871
1.80273 3.31778 3.07160 -0.022849 0.065017 -0.062772
3.04971 1.45606 6.65275 0.014248 -0.036166 -0.050119
0.67784 0.86518 5.89216 0.065668 0.060241 0.046203
1.39764 0.46063 8.50501 -0.058939 -0.052009 0.051783
3.84978 1.86034 11.31873 -0.000826 0.082208 0.022910
1.05284 2.85757 7.69713 0.077427 0.051028 0.004320
3.25145 4.20001 12.30450 -0.127751 -0.025745 -0.018379
4.14321 4.05554 9.78022 -0.114299 -0.113733 0.148018
1.77688 3.17775 10.31643 -0.020823 0.053242 -0.026269
2.99372 1.50431 13.88993 0.121301 -0.076278 -0.162729
0.59068 0.83729 13.21266 -0.080339 0.019273 0.039797
1.54453 5.29624 1.34997 0.080030 0.023320 0.037001
3.72714 6.69278 4.15592 0.020493 -0.020962 -0.017027
0.90181 7.65471 0.43827 0.005348 -0.058386 -0.118933
3.11500 9.07087 4.92874 -0.024606 -0.132123 0.054405
4.11908 8.71744 2.41474 -0.093970 -0.058297 0.137924
1.71442 7.94881 2.99422 0.042785 -0.045203 -0.024332
2.93209 6.26985 6.74007 0.123348 -0.031332 -0.004317
0.52319 5.69717 6.05828 -0.019138 0.092096 -0.060556
1.34432 5.23956 8.62629 0.007318 -0.017805 0.079936
0.96578 7.66698 7.84310 -0.025338 0.050180 0.123695
3.37314 9.14503 12.15904 -0.025609 0.016904 0.082595
4.17113 8.97628 9.55356 -0.090321 -0.013603 0.133933
1.76858 8.13262 10.36198 -0.064915 0.019770 -0.154907
3.00646 6.38202 13.80696 -0.108474 0.052187 -0.000105
0.59038 5.54019 13.24946 0.052941 -0.006984 -0.059070
1.75839 9.98639 1.22890 0.151578 0.001472 -0.016713
3.71987 11.38329 4.05977 -0.069861 0.076098 -0.134703
0.95281 12.40437 0.56332 0.092006 -0.002276 0.033861
3.38622 13.72857 5.01158 -0.033500 -0.077202 -0.014144
4.05266 13.40215 2.33692 -0.034009 -0.032631 0.039557
1.69406 12.83300 3.13890 -0.028703 0.097583 0.007833
3.05772 11.11982 6.71020 0.022192 0.014325 -0.176557
1.57541 10.11990 8.66281 -0.013627 -0.058553 0.025009
3.90777 11.51533 11.20883 0.007308 -0.037577 -0.048682
0.98784 12.43202 7.67713 -0.167997 0.095653 0.056192
3.33280 13.85849 12.15426 0.042327 0.004480 -0.008757
4.17229 13.58961 9.56866 -0.045592 -0.074463 -0.053238
1.78373 12.84496 10.25994 0.088571 -0.024829 -0.009563
3.05968 11.30137 13.73773 0.095950 -0.138320 -0.094801
0.64888 10.46356 13.17941 0.020748 0.032851 0.075759
6.11734 0.38554 1.41214 0.074778 0.020563 0.037183
8.77967 2.13918 4.18909 0.096871 0.244791 0.058158
5.72381 2.81740 0.56385 -0.030552 -0.005149 0.009200
8.02400 4.49894 4.88655 -0.179564 0.103566 -0.035462
9.01634 4.12950 2.41484 -0.131742 0.030067 0.093054
6.63770 3.24719 3.02912 0.029546 0.034934 -0.003586
5.41470 0.77634 6.05902 0.065859 -0.083694 0.000716
6.28985 0.45079 8.58122 -0.060451 -0.139586 0.140696
8.55459 1.95758 11.39205 0.041614 -0.085973 0.009346
5.29343 2.77450 7.89307 -0.107935 0.016995 0.005299
8.07179 4.36193 12.23291 -0.063030 0.002416 0.078023
8.97356 4.06685 9.74819 -0.028026 -0.005931 0.070015
6.56561 3.26509 10.27158 -0.096976 -0.037927 -0.023197
7.78239 1.44333 13.95043 0.000387 -0.049786 -0.027517
5.38542 0.81885 13.21360 0.103051 -0.036184 0.042815
6.36133 5.25120 1.30719 0.000573 -0.110528 -0.005125
9.00685 6.83926 4.28067 0.114684 -0.130789 0.020534
5.60538 7.63114 0.45141 -0.028945 -0.035421 0.060871
8.18064 9.10450 5.04472 0.172362 0.100308 0.214215
8.92758 8.75038 2.36756 0.055584 0.044249 0.077917
7.72757 6.42396 6.66025 0.055223 0.043608 0.104581
5.33532 5.71971 6.01746 0.075909 0.021874 -0.008572
6.21068 5.19737 8.50898 -0.019069 -0.030524 -0.010140
8.58527 6.72838 11.26442 -0.039231 0.044033 -0.163954
5.69284 7.66525 7.82377 -0.013489 -0.037116 0.020390
8.13831 9.11105 12.17521 -0.014159 -0.074720 0.010329
8.94625 8.78694 9.59700 -0.026032 -0.051551 0.043755
6.53393 8.12591 10.32815 0.045205 0.059706 -0.099196
7.75599 6.46442 13.82299 -0.022411 0.027854 -0.046303
5.37970 5.50392 13.22131 0.065372 -0.029117 0.097989
6.15351 9.99611 1.31901 0.080361 0.012647 0.049313
8.56847 11.36011 4.04480 -0.145039 0.067882 0.009718
5.65957 12.41357 0.40870 0.069934 -0.091685 0.105343
8.72142 13.29537 2.21589 -0.092791 -0.312416 -0.385971
6.38503 12.55465 2.99168 0.008339 0.093725 0.171891
7.89454 11.24444 6.70403 0.011290 0.022818 -0.110255
6.39806 10.09597 8.57152 -0.053163 -0.068029 0.084591
8.57942 11.51523 11.29831 0.003353 -0.003342 -0.040627
5.72084 12.43558 7.68933 -0.103693 0.129839 -0.009738
7.97424 13.89966 12.13950 -0.029585 -0.032374 -0.022747
8.98509 13.60675 9.65947 -0.100557 -0.043911 0.023482
6.55189 12.78215 10.22653 -0.055709 -0.070617 -0.045222
7.81304 11.10870 13.90465 -0.012748 -0.092633 -0.031011
5.45527 10.41395 13.09273 -0.025935 -0.001636 0.004822
10.70827 0.50597 1.38345 0.032413 0.034930 0.018625
13.53368 2.05048 4.00583 -0.026106 0.189354 -0.038203
12.90342 4.46967 4.83031 0.046553 0.071771 -0.062870
13.78744 4.07922 2.30145 0.033550 -0.001695 0.092365
11.40345 3.32254 2.98434 0.031633 0.029921 -0.102563
10.17071 0.92074 6.09300 0.101389 0.030913 0.291667
11.09582 0.48157 8.60076 -0.035629 -0.142201 0.284406
13.36040 1.77691 11.33714 -0.040542 0.034987 0.025788
10.35606 2.86372 7.90471 -0.032016 0.165017 0.088643
12.96443 4.16158 12.25464 -0.090855 -0.061784 0.038008
13.76279 3.76002 9.61437 -0.027320 -0.110735 0.005530
11.35472 3.23937 10.38093 0.018278 -0.021166 0.092411
12.52404 1.36245 13.93263 0.090629 -0.120292 -0.006600
10.15322 0.68060 13.09204 -0.014084 -0.002018 0.057624
11.04384 5.46555 1.36972 0.079396 0.054236 -0.023284
13.40006 6.97291 4.21870 0.114344 -0.051187 -0.011386
10.50864 7.79759 0.37513 -0.007460 -0.029527 -0.000881
12.49197 9.34865 4.87358 -0.025848 0.123767 0.008465
11.30889 7.98500 2.93539 -0.059259 0.061707 -0.072427
12.51698 6.36656 6.69294 0.071718 -0.038779 -0.098318
10.10809 5.45946 6.24187 0.031371 0.028651 -0.009423
11.12670 5.26531 8.68457 0.025926 -0.004878 0.070124
10.49189 7.64674 7.78284 0.015369 -0.035512 0.047311
13.04398 9.05672 12.17552 -0.046799 -0.041073 0.082132
13.75711 8.95480 9.53950 -0.010857 -0.062616 0.118597
11.37168 8.16805 10.31437 -0.110082 0.036442 -0.188546
12.57887 6.37560 13.78111 -0.059487 -0.085519 -0.005393
10.16640 5.72251 13.14710 0.124085 0.052390 0.139035
10.89429 10.14498 1.31342 0.067016 -0.000260 -0.064306
13.61259 11.69157 4.27761 0.078256 0.014958 0.018628
10.50656 12.52517 0.38092 0.132137 -0.020621 -0.119020
12.88430 14.10337 4.90284 -0.004673 0.076681 0.082289
13.72198 13.53153 2.34580 -0.005663 0.112749 0.016721
12.57762 11.28878 6.74690 -0.140085 -0.025080 0.002109
10.24019 10.54296 5.96541 -0.002517 0.047828 -0.024080
10.99036 10.09349 8.52453 0.027929 0.088619 0.048647
13.43039 11.44243 11.28107 -0.016187 -0.109397 0.006461
10.46293 12.51364 7.75050 -0.058374 -0.044413 -0.048125
12.98371 13.77852 12.18787 -0.001016 -0.017988 0.049272
13.77292 13.48551 9.57526 -0.083560 -0.048106 -0.017916
11.37456 12.81941 10.29836 -0.019019 -0.005253 -0.115712
12.59052 11.08339 13.87074 0.062625 -0.013051 -0.040235
10.20921 10.46924 13.07522 0.028944 0.062722 0.136458
4.02186 1.75743 3.84468 -0.073102 0.075326 -0.107778
4.04516 6.61861 11.06272 -0.096639 0.079789 -0.013022
0.57983 10.03352 6.00757 -0.113259 -0.035191 -0.136530
7.73795 2.12672 6.85255 -0.030740 -0.038726 0.077196
6.56488 7.68076 3.15764 -0.054617 0.079880 0.227212
8.18507 14.04690 4.73574 0.067601 0.131250 -0.160069
5.49886 10.11876 5.87873 0.001776 0.061298 -0.139703
10.36144 3.05039 0.21100 0.016397 -0.114260 -0.053613
12.67076 1.98384 6.73172 -0.031895 0.044829 0.201113
13.71322 9.16799 2.29278 -0.003230 0.008363 -0.134678
13.59953 6.55519 11.01255 -0.078691 0.049706 0.020013
11.24405 12.57486 3.14664 -0.098591 0.136734 0.180252
3.57585 1.17971 3.02319 0.043916 -0.109863 0.043619
3.71261 6.03024 10.20235 -0.044431 -0.069981 0.023583
0.45691 9.00400 6.36278 0.093476 0.022446 -0.005644
7.56661 3.14949 6.49723 0.110034 0.018781 -0.009572
6.74428 6.65766 2.79751 -0.174547 -0.056623 -0.013452
7.98403 0.32538 3.85541 0.158648 -0.015703 -0.099696
5.45299 9.06928 6.19800 0.219574 -0.047841 -0.010503
10.82124 3.60467 13.76111 -0.027987 0.033736 0.075232
12.47207 3.01443 6.40525 0.217591 0.063008 -0.009490
13.90426 10.19564 2.62882 -0.159259 0.136498 0.010161
13.16257 5.96720 10.19909 -0.018818 -0.153692 -0.035552
11.36240 11.52699 2.83360 -0.178795 -0.004529 0.064145
5.10505 1.78580 3.66207 -0.011619 0.060315 -0.122201
5.13321 6.71875 10.96230 -0.005571 0.007323 -0.083346
1.13960 9.96391 5.07091 0.157057 -0.029648 -0.005057
8.34108 2.18969 7.76373 0.026465 0.043405 -0.042616
5.93202 7.58281 4.04748 -0.084421 -0.070820 -0.042104
9.28819 13.85207 4.62497 -0.139379 0.186080 -0.176446
6.07130 10.14471 4.94749 0.119660 0.009618 -0.046352
9.27320 3.04986 0.03945 0.091129 -0.015574 -0.108516
13.30255 2.05401 7.62499 0.062559 0.045245 -0.088883
13.09617 9.23972 1.38935 -0.064487 0.109954 0.013899
0.30325 6.59290 10.84285 0.012456 0.026766 -0.125634
10.64534 12.54431 4.06739 0.000058 -0.053692 -0.072280
-----------------------------------------------------------------------------------
total drift: -0.142321 -0.008440 0.034543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.4098712415 eV
energy without entropy= -1790.4217845603 energy(sigma->0) = -1790.41384235
d Force = 0.1297488E+00[ 0.722E-01, 0.187E+00] d Energy = 0.1291977E+00 0.551E-03
d Force = 0.1537725E+02[ 0.154E+02, 0.153E+02] d Ewald = 0.1537795E+02-0.700E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.129198 1 .order -0.129749 -0.187274 -0.072224
(g-gl).g = 0.467E+00 g.g = 0.472E+00 gl.gl = 0.578E+00
g(Force) = 0.472E+00 g(Stress)= 0.000E+00 ortho =-0.133E-01
gamma = 0.80856
trial = 0.40647
opt step = 0.67441 (harmonic = 0.66163) maximal distance =0.05122853
next E = -1790.433518 (d E = -0.15284)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1471852E-01 (-0.2318934E+01)
number of electron 1152.0000027 magnetization
augmentation part 77.2445722 magnetization
free energy = -0.179039515336E+04 energy without entropy= -0.179040723936E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4254417E-01 (-0.5021180E-01)
number of electron 1152.0000026 magnetization
augmentation part 77.2581062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
0.8698
free energy = -0.179043769753E+04 energy without entropy= -0.179044981519E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.4017983E-02 (-0.1114367E-02)
number of electron 1152.0000026 magnetization
augmentation part 77.2533231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
1.0144 1.7819
free energy = -0.179043367955E+04 energy without entropy= -0.179044588691E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1757954E-02 (-0.9329168E-03)
number of electron 1152.0000026 magnetization
augmentation part 77.2496790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
2.0053 0.8832 0.8664
free energy = -0.179043192159E+04 energy without entropy= -0.179044421782E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5618985E-04 (-0.2274616E-03)
number of electron 1152.0000026 magnetization
augmentation part 77.2502388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.1928 0.8086 0.8477 0.8477
free energy = -0.179043197778E+04 energy without entropy= -0.179044425414E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3686170E-04 (-0.5654639E-04)
number of electron 1152.0000026 magnetization
augmentation part 77.2505492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.2367 1.0640 1.0640 0.9104 0.9104
free energy = -0.179043194092E+04 energy without entropy= -0.179044421205E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.2018441E-04 (-0.5250579E-05)
number of electron 1152.0000026 magnetization
augmentation part 77.2508030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
2.6630 1.3687 1.3687 0.8325 0.8911 0.8911
free energy = -0.179043192074E+04 energy without entropy= -0.179044417858E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.9721756E-05 (-0.1925260E-05)
number of electron 1152.0000026 magnetization
augmentation part 77.2508030 magnetization
free energy = -0.179043191101E+04 energy without entropy= -0.179044416716E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -86.9667 2 -86.5226 3 -86.9047 4 -86.5953 5 -87.0130
6 -87.0401 7 -87.2492 8 -87.1108 9 -86.8182 10 -87.1020
11 -86.4076 12 -86.9575 13 -87.2227 14 -86.5519 15 -87.0278
16 -86.5589 17 -86.8853 18 -86.4370 19 -86.9211 20 -86.9635
21 -86.4506 22 -86.9260 23 -86.9732 24 -86.9947 25 -87.1597
26 -86.3115 27 -87.1391 28 -86.9449 29 -86.3847 30 -87.0306
31 -87.1252 32 -87.1120 33 -86.9813 34 -87.0254 35 -86.6446
36 -86.5214 37 -87.2306 38 -87.0870 39 -87.1095 40 -87.1183
41 -87.0388 42 -87.0098 43 -87.0728 44 -86.6975 45 -86.5907
46 -86.9767 47 -86.9440 48 -86.9626 49 -86.4780 50 -86.4956
51 -86.5342 52 -87.0159 53 -86.4149 54 -86.9573 55 -87.0580
56 -87.1312 57 -87.0555 58 -87.1780 59 -86.9987 60 -86.5474
61 -87.1474 62 -86.6000 63 -87.0844 64 -86.5133 65 -86.9884
66 -86.3139 67 -86.4007 68 -86.3312 69 -86.9802 70 -86.9380
71 -86.9854 72 -86.9533 73 -72.9339 74 -72.9105 75 -72.9517
76 -72.9536 77 -72.8763 78 -72.8467 79 -72.8752 80 -72.9587
81 -73.0588 82 -73.1032 83 -72.9543 84 -73.1029 85 -73.1430
86 -72.9519 87 -72.9507 88 -72.8394 89 -73.0552 90 -72.8231
91 -72.8629 92 -72.8506 93 -72.8740 94 -73.1233 95 -73.0774
96 -73.1927 97 -73.1738 98 -72.8671 99 -72.8985 100 -73.0120
101 -72.8299 102 -72.7910 103 -72.7035 104 -72.7882 105 -72.8922
106 -72.9055 107 -73.0678 108 -72.9099 109 -72.7912 110 -72.8470
111 -72.9083 112 -72.8060 113 -72.9443 114 -72.9762 115 -72.9452
116 -72.8713 117 -72.8550 118 -73.0766 119 -72.7309 120 -73.0366
121 -73.0620 122 -72.8601 123 -73.1172 124 -72.7862 125 -72.8371
126 -73.0538 127 -72.8225 128 -73.0384 129 -73.0292 130 -73.1061
131 -73.0975 132 -72.9895 133 -73.0920 134 -72.7417 135 -72.8906
136 -72.8976 137 -72.9409 138 -73.0829 139 -73.0839 140 -73.2124
141 -73.0539 142 -73.1677 143 -73.0035 144 -73.0750 145 -73.1744
146 -73.0077 147 -72.8740 148 -72.9072 149 -73.0285 150 -72.9500
151 -72.5639 152 -73.0209 153 -72.9561 154 -72.9000 155 -72.9484
156 -72.8558 157 -72.8808 158 -72.9981 159 -72.9446 160 -72.9774
161 -72.9654 162 -72.6943 163 -72.8607 164 -73.1147 165 -72.9339
166 -72.8728 167 -72.7024 168 -72.8771 169 -73.0046 170 -72.8893
171 -72.9960 172 -73.1788 173 -73.0359 174 -72.8389 175 -72.7560
176 -72.8550 177 -72.9807 178 -73.0133 179 -72.6469 180 -72.8116
181 -73.1113 182 -73.0873 183 -73.1486 184 -73.0836 185 -72.7856
186 -72.8500 187 -72.9083 188 -72.9366 189 -73.1000 190 -73.1042
191 -72.6286 192 -72.7372 193 -72.6978 194 -72.8048 195 -72.8335
196 -73.0408 197 -73.0645 198 -72.8519 199 -72.9785 200 -72.8691
201 -72.9316 202 -72.9226 203 -72.9622 204 -72.9113 205 -50.0990
206 -50.0344 207 -49.9492 208 -50.0380 209 -50.1488 210 -50.2210
211 -50.1631 212 -50.0449 213 -50.1054 214 -50.0965 215 -50.1010
216 -50.0328 217 -34.3626 218 -34.3958 219 -34.2574 220 -34.3703
221 -34.4661 222 -34.9567 223 -34.5024 224 -34.2954 225 -34.4351
226 -34.4128 227 -34.3967 228 -34.3143 229 -34.3918 230 -34.3763
231 -34.3951 232 -34.3780 233 -34.4613 234 -34.8820 235 -34.5787
236 -34.3243 237 -34.4874 238 -34.4601 239 -34.3836 240 -34.4250
E-fermi : 1.5039 XC(G=0): -8.8710 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7544 2.00000
2 -18.5885 2.00000
3 -18.5740 2.00000
4 -18.5209 2.00000
5 -18.5090 2.00000
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7 -18.4551 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14174.42557-13952.18123-12783.66616 130.93622 124.96002 -134.08755
Hartree 8753.02772 8936.20380 8867.79453 56.08718 53.97697 -49.68877
E(xc) -5287.70147 -5287.02085 -5285.96347 0.49977 0.15975 -0.23692
Local -11383.95061-11782.68716-12726.69297 -172.02716 -172.47662 173.40295
n-local -1043.12197 -1051.83504 -985.92041 -2.84565 2.85503 -0.82045
augment 555.61478 556.56616 541.41308 -0.25343 -0.21860 0.90757
Kinetic 21089.43007 21083.24410 20799.87375 -9.21541 -7.93956 14.61381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 46.0725197 39.4893383 -35.9620983 3.1815272 1.3169901 4.0906327
in kB 24.8242358 21.2771660 -19.3766613 1.7142319 0.7096046 2.2040651
external PRESSURE = 8.9082468 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.117E+02 0.770E+01 0.413E+02 -.167E-12 -.901E-12 -.448E-12 0.116E+02 -.768E+01 -.413E+02 -.657E-02 -.869E-02 -.926E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47371 1.41199 0.06693 0.015302 -0.057626 0.038236
3.92090 0.82997 5.41795 -0.138844 0.240581 -0.110032
0.94356 3.87789 1.81236 -0.020701 -0.240031 -0.069407
3.35140 3.42760 3.57969 -0.033399 -0.161994 0.174131
1.53409 1.38599 7.17857 -0.001047 0.065036 0.033867
3.87390 0.91654 12.64722 -0.088712 0.170316 0.194995
0.91199 3.73401 9.05609 0.010216 -0.015998 0.014633
3.26526 3.32015 10.94431 -0.074697 -0.034213 -0.120855
1.50700 6.21886 0.01616 0.000059 -0.063955 -0.015043
3.81085 5.74682 5.47356 -0.088685 0.011536 0.081658
0.96776 8.63989 1.72290 -0.137590 0.249282 0.007153
3.19114 8.12245 3.61768 -0.001800 -0.056528 -0.174934
1.42193 6.20774 7.32112 -0.043636 -0.244136 -0.244970
3.86874 5.67894 12.61870 0.083445 0.165659 0.061550
0.92370 8.71732 9.10109 -0.029705 -0.243025 -0.000469
3.33848 8.26394 10.79743 0.102448 -0.000544 0.012654
1.60042 11.02441 -0.00465 -0.205025 0.174793 0.019475
3.79694 10.47719 5.40817 0.225763 0.148183 -0.083116
0.87508 13.39421 1.84942 0.112084 -0.039398 -0.075216
3.23198 12.86507 3.64349 -0.033924 -0.365453 -0.080554
1.53489 10.95440 7.26286 -0.125954 0.132683 -0.083621
3.94050 10.60550 12.55126 -0.188428 0.289254 0.138823
0.90607 13.37402 8.99590 -0.052833 -0.025439 -0.119400
3.31047 12.96024 10.79224 -0.149457 0.088420 0.135559
6.25096 1.34966 0.10433 -0.258990 0.019535 0.017561
8.64825 1.21907 5.56896 0.001675 -0.120051 -0.074694
5.72346 3.85487 1.81506 0.142903 -0.202614 -0.027956
8.13746 3.49705 3.61530 0.073704 0.387294 -0.027232
6.12269 1.48380 7.34317 0.092562 0.070719 -0.081427
8.61489 0.91313 12.63791 -0.164099 -0.088929 -0.007806
5.58244 3.81496 9.09484 0.144451 0.075588 0.063121
8.04139 3.41214 10.91456 0.070933 0.148497 -0.039195
6.25113 6.21960 0.00254 0.068901 -0.143202 -0.073601
8.70924 5.82000 5.50922 0.082822 0.403605 -0.002897
5.62593 8.53169 1.82193 0.101673 0.060295 0.095033
8.22091 8.15695 3.72012 -0.103430 -0.231567 -0.117167
6.23845 6.24561 7.26599 -0.125615 -0.080701 -0.162613
8.64306 5.83419 12.61515 -0.277530 -0.085444 0.061245
5.69680 8.73145 9.06786 0.110302 -0.161147 -0.220458
8.07146 8.20658 10.83461 0.194572 -0.123130 0.156994
6.26544 10.95146 0.01084 0.037053 0.196920 0.084353
8.71361 10.57707 5.46356 -0.158892 -0.212519 -0.065310
5.56801 13.27308 1.77980 0.103083 0.092095 -0.117847
7.90230 12.74678 3.53933 -0.064307 0.007304 -0.243315
6.36219 11.01836 7.21872 -0.140052 -0.133074 0.026469
8.65543 10.57222 12.61537 0.246965 0.198986 0.146640
5.67985 13.39262 9.00362 0.045243 -0.172259 -0.160224
8.03699 12.95812 10.81394 0.254539 0.073070 0.279112
10.94333 1.33819 0.00091 0.053077 -0.014831 0.091813
13.53740 1.13960 5.36579 -0.194232 -0.121585 -0.044723
10.51209 3.97813 1.77933 0.010021 -0.130215 -0.062755
12.92063 3.47392 3.53454 -0.044342 0.153460 -0.102496
11.04632 1.49973 7.34066 0.068200 -0.150285 -0.256261
13.43501 0.86230 12.68310 0.024363 -0.026099 0.216670
10.47150 3.85866 9.17127 -0.059435 -0.039862 0.245214
12.88789 3.25278 10.90627 -0.066236 -0.038572 -0.183874
11.07079 6.32570 -0.00971 -0.013081 0.035285 -0.152128
13.41814 5.89066 5.41758 0.012097 0.110491 0.235176
10.42032 8.65998 1.74983 -0.134077 -0.280216 0.072768
12.74588 8.34587 3.61084 0.044312 -0.098267 -0.002171
11.05023 6.18913 7.34742 -0.096959 -0.083763 0.020031
13.47918 5.67087 12.61003 0.069721 0.205847 -0.031296
10.46755 8.66647 9.05271 0.123796 -0.321974 0.175677
12.93777 8.23333 10.77518 -0.003511 -0.010653 0.112150
11.03409 11.05928 14.34526 0.092621 -0.034692 -0.143110
13.34625 10.62075 5.47210 0.133871 0.025245 0.067045
10.28744 13.35218 1.78351 0.263498 -0.094327 -0.048480
12.91426 13.04049 3.67782 -0.231618 0.055845 -0.153426
11.05383 11.09884 7.26121 0.103469 0.010454 -0.098628
13.50401 10.53963 12.63354 0.116852 0.009993 0.069745
10.49001 13.43624 9.07815 0.094609 0.189708 0.301785
12.90731 12.90054 10.82318 0.030799 -0.043584 0.002579
1.44245 0.45962 1.38277 0.013161 -0.007807 0.049881
0.96188 2.86874 0.53569 -0.024602 0.165234 0.054786
3.37081 4.27331 4.97857 0.035496 -0.066831 0.043082
4.23031 4.14480 2.38386 0.038311 0.033169 -0.021696
1.80388 3.31824 3.07060 0.075271 0.073326 -0.008966
3.05444 1.45572 6.65264 -0.053708 -0.069527 -0.041152
0.67991 0.86886 5.89095 0.138893 0.050724 0.067479
1.39502 0.45863 8.50276 -0.033162 0.003903 0.037760
3.84810 1.86037 11.31987 -0.003868 0.128966 -0.010162
1.05506 2.86067 7.69477 0.102811 -0.041886 -0.025505
3.24687 4.19884 12.30992 -0.114139 -0.016060 -0.070480
4.14198 4.06225 9.78587 -0.172186 -0.135370 0.190708
1.77450 3.17604 10.31399 0.052371 0.060504 0.018939
2.99377 1.50143 13.89118 0.181064 -0.099325 -0.227286
0.58963 0.83855 13.21450 -0.133291 -0.003617 -0.019463
1.54673 5.29565 1.34958 0.129055 0.185095 -0.056935
3.72566 6.68960 4.15688 -0.010328 0.033100 -0.034421
0.89855 7.65478 0.43727 0.019804 -0.131596 -0.158627
3.11440 9.07121 4.92845 -0.065555 -0.182739 0.074995
4.11728 8.71755 2.41658 -0.089883 -0.096583 0.168517
1.71007 7.94475 2.99169 0.213955 -0.056616 0.113588
2.93419 6.27078 6.74263 0.145958 -0.037937 -0.013957
0.52474 5.69921 6.05690 -0.006165 0.121962 -0.013249
1.34148 5.24071 8.62561 0.003944 -0.041869 0.100954
0.96807 7.66458 7.84190 -0.085574 0.313757 0.267568
3.37216 9.14808 12.16032 -0.029863 -0.054212 0.047900
4.17125 8.97960 9.55492 -0.166991 -0.051138 0.203678
1.76914 8.13103 10.36426 -0.087922 0.051295 -0.221482
3.00726 6.38747 13.80494 -0.171228 0.032239 0.018843
0.59134 5.53948 13.24854 0.010505 -0.017196 -0.096835
1.76239 9.98396 1.22536 0.131526 -0.065540 0.018696
3.71898 11.38161 4.05672 -0.111264 0.173725 -0.171578
0.95770 12.40361 0.56743 0.099818 -0.043281 0.014175
3.39199 13.72339 5.00973 0.000093 0.090859 0.105093
4.05061 13.40181 2.33319 -0.146078 -0.016674 0.081683
1.69054 12.83568 3.14259 0.047808 0.106667 0.043475
3.05668 11.12278 6.70529 -0.000544 -0.000341 -0.128506
1.57722 10.11893 8.66232 0.018409 -0.025505 0.020246
3.90873 11.51525 11.20448 0.026506 -0.091515 -0.006661
0.98686 12.43206 7.67440 -0.137106 0.017260 0.033307
3.33751 13.85786 12.15297 0.011592 -0.104635 -0.115876
4.16940 13.59122 9.56723 0.067401 -0.065296 -0.154480
1.78276 12.84454 10.25676 0.152441 -0.040003 0.043196
3.06030 11.30475 13.73608 0.214121 -0.161809 -0.187384
0.65021 10.46335 13.17972 -0.023618 0.038051 0.044615
6.11799 0.38398 1.41375 0.058922 -0.009037 0.014002
8.77962 2.14954 4.19581 0.117337 0.188627 0.120028
5.72567 2.81712 0.56401 -0.015587 -0.020965 0.034754
8.02002 4.50650 4.88743 -0.246279 -0.016850 -0.100172
9.01770 4.12902 2.41456 -0.207205 0.036247 0.146733
6.63780 3.24498 3.03017 -0.015220 0.089742 -0.048148
5.41901 0.77565 6.05780 0.048433 -0.068017 0.028739
6.28835 0.44757 8.58217 -0.060091 -0.111250 0.131021
8.55164 1.95738 11.39097 0.062838 -0.135733 0.060032
5.28127 2.77157 7.90031 -0.091402 -0.015997 -0.024100
8.06667 4.36022 12.23545 -0.023060 0.063017 0.092585
8.97163 4.06860 9.75234 0.044247 0.009424 0.002169
6.56494 3.26349 10.27142 -0.195421 -0.012044 -0.098628
7.78307 1.44189 13.95298 0.120735 -0.058762 -0.097341
5.38683 0.81942 13.21330 0.125293 -0.040791 0.039552
6.36684 5.24947 1.30630 0.019851 -0.037054 -0.023356
9.01065 6.83957 4.28437 0.118452 -0.196414 0.071267
5.60358 7.62810 0.45417 -0.042920 -0.007252 0.065692
8.18496 9.09924 5.05000 0.203089 0.248410 0.295019
8.92586 8.74988 2.36937 0.118274 0.038630 0.047957
7.73073 6.42878 6.66422 0.051638 0.035130 0.107399
5.33692 5.72338 6.01336 0.217487 0.048641 0.109267
6.20850 5.19748 8.50508 -0.054936 -0.157612 0.064863
8.58391 6.72311 11.26276 -0.066208 0.204559 -0.234468
5.69195 7.66488 7.82324 -0.037779 0.098185 0.138483
8.14096 9.11085 12.17716 -0.069325 -0.253960 -0.112571
8.94588 8.78374 9.59595 -0.109924 -0.041323 0.066848
6.53244 8.12587 10.32973 0.066196 0.052325 -0.064293
7.75440 6.47134 13.81991 0.013600 -0.017347 -0.079597
5.37970 5.50298 13.22321 0.006110 -0.032322 0.061016
6.15096 9.99493 1.31889 0.088054 -0.005264 0.019949
8.56366 11.35319 4.04423 -0.152135 0.122453 -0.021504
5.65917 12.41268 0.41231 0.112822 -0.235248 -0.006839
8.71855 13.28518 2.20818 -0.233444 -0.367219 -0.331152
6.37698 12.55356 2.99519 0.200680 0.087028 0.282759
7.89738 11.24546 6.70378 0.040318 0.017157 -0.120645
6.39812 10.09665 8.57153 -0.071565 -0.098556 0.063373
8.57763 11.51258 11.30000 -0.012820 0.051193 -0.092885
5.72156 12.43320 7.68513 -0.146907 0.269790 0.101917
7.97023 13.89828 12.13835 0.001214 -0.026156 -0.089160
8.98390 13.60730 9.65970 -0.101371 -0.060113 0.007303
6.55198 12.77653 10.22532 -0.224795 -0.061898 -0.151877
7.81335 11.10790 13.90420 -0.059158 -0.089774 0.018342
5.45515 10.41435 13.09067 0.043352 -0.017399 0.004311
10.69941 0.50284 1.38880 0.057574 0.128978 -0.075647
13.53629 2.05227 4.00492 -0.016759 0.185854 -0.029922
12.90702 4.47200 4.82846 0.002488 0.013121 -0.069419
13.78980 4.08288 2.30159 0.015979 -0.017780 0.108778
11.40291 3.31965 2.98147 0.182049 0.051745 -0.031242
10.16607 0.92048 6.09953 0.188498 0.074004 0.378031
11.09761 0.48049 8.60360 -0.048156 -0.144151 0.284553
13.35563 1.77344 11.33911 -0.018183 0.027208 0.015460
10.35492 2.86378 7.90837 -0.054206 0.218318 0.106258
12.96538 4.15985 12.25433 -0.079066 -0.047866 0.036234
13.76195 3.75610 9.61165 -0.148976 -0.136113 0.101298
11.35109 3.23499 10.38601 0.018224 0.025846 0.026911
12.52160 1.35591 13.93590 0.029456 -0.128577 -0.006332
10.15282 0.67579 13.09123 -0.036284 0.027200 0.072374
11.04232 5.46693 1.36898 0.079210 0.019657 0.002334
13.39923 6.97605 4.22100 0.078029 0.056314 -0.071629
10.50797 7.79805 0.37287 -0.012907 -0.035246 -0.022882
12.48973 9.35734 4.86963 -0.036078 0.062419 -0.032339
11.30717 7.98380 2.93056 0.085041 0.103584 -0.001876
12.51545 6.36738 6.69289 0.113835 -0.065345 -0.144360
10.10573 5.45253 6.24627 0.077308 0.046184 0.028449
11.13006 5.26500 8.68831 0.005858 -0.014037 0.045301
10.49284 7.64279 7.78369 -0.027557 0.052981 0.074464
13.04605 9.05580 12.17822 -0.057835 -0.096576 0.033159
13.75842 8.95957 9.54095 0.042224 -0.092650 0.093530
11.37385 8.17008 10.31365 -0.188620 0.060295 -0.256004
12.57845 6.37675 13.77908 -0.086899 -0.117303 -0.020051
10.16513 5.71970 13.14767 0.173104 0.045041 0.146354
10.89070 10.14584 1.31506 0.104968 0.092476 -0.108770
13.61482 11.69801 4.28076 0.108650 -0.056837 0.044854
10.50652 12.52483 0.38330 0.157487 -0.055144 -0.155281
12.88663 14.10558 4.90387 0.022852 0.160757 0.099476
13.72272 13.53410 2.34516 -0.088487 0.111691 0.045517
12.58025 11.29271 6.74929 -0.254325 -0.047026 0.054625
10.24534 10.54469 5.96345 -0.022474 0.066270 -0.014566
10.98437 10.09256 8.52335 0.042412 0.156580 0.012328
13.42818 11.43850 11.28230 -0.025150 -0.051221 -0.043858
10.46156 12.51700 7.75081 -0.062038 -0.124186 -0.109517
12.98719 13.77473 12.18730 -0.015250 -0.059147 0.003607
13.77164 13.48158 9.57044 -0.125708 -0.071102 0.048682
11.37389 12.81653 10.29837 -0.061779 -0.010438 -0.129948
12.59047 11.08326 13.87245 0.057912 -0.013967 -0.025812
10.21063 10.46857 13.07623 -0.073550 0.063441 0.099250
4.02378 1.75794 3.84224 -0.051855 0.027277 -0.070411
4.04355 6.61760 11.06166 0.010330 0.091728 0.028263
0.57815 10.03116 6.00438 -0.070190 -0.209098 0.013588
7.73305 2.13038 6.85881 -0.002803 0.032073 0.106490
6.56479 7.67838 3.16273 -0.039006 0.148828 0.193984
8.20476 14.05400 4.71545 0.060233 0.188008 -0.153784
5.50065 10.12004 5.87371 -0.042409 -0.005137 -0.043612
10.36101 3.05106 0.21128 -0.004511 -0.173014 -0.054329
12.67114 1.98482 6.73237 -0.046211 0.094251 0.200504
13.71306 9.17238 2.28777 0.016331 -0.037455 -0.097391
13.59886 6.55407 11.00976 0.010855 0.056022 0.010236
11.24330 12.57435 3.15222 -0.104642 0.143800 0.169485
3.57655 1.17984 3.02141 0.042501 -0.098439 0.044521
3.70847 6.03265 10.20154 -0.056512 -0.089621 -0.003469
0.45882 8.99321 6.35785 0.099863 0.237656 -0.074352
7.56131 3.15776 6.50631 0.129515 -0.088555 0.007139
6.74433 6.65542 2.80521 -0.174813 -0.080418 -0.022362
7.99945 0.33176 3.83540 0.151540 -0.034441 -0.066012
5.45597 9.06677 6.19032 0.233972 0.037789 -0.031116
10.82324 3.60089 13.76128 -0.012283 0.052810 0.049967
12.47449 3.01853 6.40836 0.231458 0.011247 0.015662
13.90492 10.19930 2.62308 -0.154766 0.159888 0.012639
13.16100 5.96802 10.19536 -0.021771 -0.158866 -0.030064
11.36115 11.52458 2.84388 -0.179735 0.012088 0.062690
5.10776 1.78283 3.65933 -0.033766 0.065177 -0.121964
5.13396 6.71565 10.95983 -0.077068 -0.004213 -0.076620
1.13670 9.96526 5.06744 0.170514 -0.025154 -0.021865
8.33444 2.19263 7.77469 -0.010097 0.029962 -0.126384
5.93161 7.58470 4.05206 -0.094316 -0.077033 -0.028880
9.30854 13.86415 4.59858 -0.188510 0.192847 -0.141114
6.07108 10.15152 4.94328 0.146059 0.005114 -0.093666
9.27272 3.05415 0.03927 0.093445 -0.015481 -0.112820
13.30114 2.04901 7.62777 0.068940 0.059878 -0.096658
13.09532 9.24133 1.38521 -0.063764 0.111535 0.003087
0.30524 6.58921 10.83955 -0.068572 0.028428 -0.115322
10.64884 12.54684 4.07708 0.013388 -0.049942 -0.100747
-----------------------------------------------------------------------------------
total drift: -0.111992 0.009820 0.002029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.4319110132 eV
energy without entropy= -1790.4441671569 energy(sigma->0) = -1790.43599639
d Force = 0.2211173E-01[-0.339E-02, 0.476E-01] d Energy = 0.2203977E-01 0.720E-04
d Force = 0.1018407E+02[ 0.102E+02, 0.102E+02] d Ewald = 0.1018430E+02-0.229E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2055157E-01 (-0.6932938E+01)
number of electron 1152.0000019 magnetization
augmentation part 77.2228151 magnetization
free energy = -0.179045247231E+04 energy without entropy= -0.179046555679E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1264318E+00 (-0.1480639E+00)
number of electron 1152.0000018 magnetization
augmentation part 77.2459096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
0.8685
free energy = -0.179057890408E+04 energy without entropy= -0.179059210803E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1161395E-01 (-0.3077910E-02)
number of electron 1152.0000018 magnetization
augmentation part 77.2355729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
1.0111 1.8258
free energy = -0.179056729013E+04 energy without entropy= -0.179058075396E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5368388E-02 (-0.2639533E-02)
number of electron 1152.0000018 magnetization
augmentation part 77.2280403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
2.0220 0.9214 0.8257
free energy = -0.179056192174E+04 energy without entropy= -0.179057566940E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2561404E-03 (-0.6559499E-03)
number of electron 1152.0000018 magnetization
augmentation part 77.2289404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
2.1743 0.8387 0.8039 0.8039
free energy = -0.179056217788E+04 energy without entropy= -0.179057589745E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1104716E-03 (-0.1291073E-03)
number of electron 1152.0000018 magnetization
augmentation part 77.2295334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.1948 1.0791 1.0791 0.9176 0.9176
free energy = -0.179056206741E+04 energy without entropy= -0.179057579102E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6335936E-04 (-0.1615580E-04)
number of electron 1152.0000018 magnetization
augmentation part 77.2302502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
2.6481 1.3682 1.3682 0.8469 0.8782 0.8782
free energy = -0.179056200405E+04 energy without entropy= -0.179057569798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.2268760E-04 (-0.8280705E-05)
number of electron 1152.0000018 magnetization
augmentation part 77.2306478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
2.6169 1.5810 1.5810 0.8909 0.8909 0.9608 0.9162
free energy = -0.179056198136E+04 energy without entropy= -0.179057568692E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.7310591E-06 (-0.7093564E-05)
number of electron 1152.0000018 magnetization
augmentation part 77.2306478 magnetization
free energy = -0.179056198209E+04 energy without entropy= -0.179057570648E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0224 2 -86.5328 3 -86.8917 4 -86.6065 5 -87.0214
6 -87.0502 7 -87.2574 8 -87.0881 9 -86.7827 10 -87.1273
11 -86.4083 12 -86.9289 13 -87.2680 14 -86.5683 15 -86.9915
16 -86.5340 17 -86.9166 18 -86.4475 19 -86.9502 20 -86.9467
21 -86.4709 22 -86.8916 23 -86.9751 24 -86.9610 25 -87.1705
26 -86.3117 27 -87.1260 28 -86.9087 29 -86.3767 30 -87.0270
31 -87.1396 32 -87.1530 33 -87.0029 34 -87.0478 35 -86.6747
36 -86.5780 37 -87.2573 38 -87.1429 39 -87.0957 40 -87.0951
41 -87.0537 42 -86.9708 43 -87.0993 44 -86.6770 45 -86.6095
46 -87.0016 47 -86.8807 48 -86.9480 49 -86.4963 50 -86.5038
51 -86.5573 52 -87.0018 53 -86.4148 54 -86.9535 55 -87.0632
56 -87.1099 57 -87.0452 58 -87.1840 59 -87.0001 60 -86.5649
61 -87.1736 62 -86.5981 63 -87.0613 64 -86.5261 65 -86.9871
66 -86.2929 67 -86.4249 68 -86.3585 69 -86.9109 70 -86.9530
71 -86.9463 72 -86.9626 73 -72.9753 74 -72.9187 75 -72.9765
76 -72.9203 77 -72.8581 78 -72.8487 79 -72.8718 80 -72.9714
81 -73.0416 82 -73.1113 83 -72.9102 84 -73.1074 85 -73.1426
86 -72.9986 87 -72.9898 88 -72.8082 89 -73.0392 90 -72.7742
91 -72.8389 92 -72.8310 93 -72.8549 94 -73.1808 95 -73.1171
96 -73.1933 97 -73.1909 98 -72.8149 99 -72.8636 100 -72.9657
101 -72.8051 102 -72.7887 103 -72.6892 104 -72.7919 105 -72.9332
106 -72.8699 107 -73.0872 108 -72.9191 109 -72.7812 110 -72.8180
111 -72.8677 112 -72.8278 113 -72.9232 114 -72.9257 115 -72.9397
116 -72.8938 117 -72.8965 118 -73.0839 119 -72.6673 120 -73.0293
121 -73.0577 122 -72.8742 123 -73.0958 124 -72.7529 125 -72.7754
126 -73.0432 127 -72.8164 128 -73.0821 129 -73.0816 130 -73.1240
131 -73.1039 132 -73.0163 133 -73.1191 134 -72.7901 135 -72.8910
136 -72.8963 137 -72.9582 138 -73.1219 139 -73.1129 140 -73.2218
141 -73.0617 142 -73.1869 143 -72.9866 144 -73.0672 145 -73.1505
146 -73.0473 147 -72.9039 148 -72.9111 149 -73.0108 150 -72.9847
151 -72.5627 152 -73.0218 153 -72.9229 154 -72.8753 155 -72.9455
156 -72.8458 157 -72.8690 158 -72.9892 159 -72.8896 160 -73.0219
161 -72.9544 162 -72.7042 163 -72.8545 164 -73.1190 165 -72.9212
166 -72.8716 167 -72.7006 168 -72.8304 169 -72.9751 170 -72.8680
171 -72.9394 172 -73.1946 173 -73.0348 174 -72.8314 175 -72.7394
176 -72.8439 177 -72.9633 178 -73.0256 179 -72.6130 180 -72.7913
181 -73.1362 182 -73.1181 183 -73.1433 184 -73.1008 185 -72.7829
186 -72.8201 187 -72.9118 188 -72.9164 189 -73.1406 190 -73.0976
191 -72.6075 192 -72.7446 193 -72.6963 194 -72.8339 195 -72.7956
196 -72.9879 197 -72.9847 198 -72.8519 199 -72.9039 200 -72.8564
201 -72.9179 202 -72.9369 203 -72.9898 204 -72.9504 205 -50.1230
206 -50.0476 207 -49.9531 208 -50.0518 209 -50.1981 210 -50.2045
211 -50.1923 212 -50.0671 213 -50.1197 214 -50.1147 215 -50.1184
216 -50.0743 217 -34.3904 218 -34.4012 219 -34.2408 220 -34.3441
221 -34.4781 222 -34.8854 223 -34.4963 224 -34.3197 225 -34.4310
226 -34.4026 227 -34.3814 228 -34.3140 229 -34.3968 230 -34.3793
231 -34.3743 232 -34.3621 233 -34.5172 234 -34.8412 235 -34.5931
236 -34.3579 237 -34.5184 238 -34.4781 239 -34.3726 240 -34.4840
E-fermi : 1.4538 XC(G=0): -8.8726 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7582 2.00000
2 -18.5957 2.00000
3 -18.5787 2.00000
4 -18.5238 2.00000
5 -18.5100 2.00000
6 -18.4799 2.00000
7 -18.4579 2.00000
8 -18.3891 2.00000
9 -18.3731 2.00000
10 -18.3660 2.00000
11 -18.3477 2.00000
12 -18.3379 2.00000
13 -18.3175 2.00000
14 -18.2891 2.00000
15 -18.2630 2.00000
16 -18.2524 2.00000
17 -18.2327 2.00000
18 -18.1796 2.00000
19 -18.1415 2.00000
20 -18.1169 2.00000
21 -18.1050 2.00000
22 -18.0847 2.00000
23 -18.0644 2.00000
24 -18.0501 2.00000
25 -18.0140 2.00000
26 -18.0049 2.00000
27 -17.9813 2.00000
28 -17.8860 2.00000
29 -17.8698 2.00000
30 -17.8407 2.00000
31 -17.8124 2.00000
32 -17.7960 2.00000
33 -17.7867 2.00000
34 -17.7576 2.00000
35 -17.7280 2.00000
36 -17.6989 2.00000
37 -17.6509 2.00000
38 -17.6185 2.00000
39 -17.5772 2.00000
40 -17.5439 2.00000
41 -17.5395 2.00000
42 -17.5037 2.00000
43 -17.4919 2.00000
44 -17.4615 2.00000
45 -17.4154 2.00000
46 -17.3679 2.00000
47 -17.3558 2.00000
48 -17.3378 2.00000
49 -17.3245 2.00000
50 -17.3083 2.00000
51 -17.2935 2.00000
52 -17.2584 2.00000
53 -17.2468 2.00000
54 -17.2085 2.00000
55 -17.1952 2.00000
56 -17.1809 2.00000
57 -17.1715 2.00000
58 -17.1539 2.00000
59 -17.1394 2.00000
60 -17.1196 2.00000
61 -17.1075 2.00000
62 -17.0776 2.00000
63 -17.0690 2.00000
64 -17.0432 2.00000
65 -17.0178 2.00000
66 -16.9481 2.00000
67 -16.9397 2.00000
68 -16.9303 2.00000
69 -16.8949 2.00000
70 -16.8805 2.00000
71 -16.8749 2.00000
72 -16.8633 2.00000
73 -16.8579 2.00000
74 -16.8500 2.00000
75 -16.8356 2.00000
76 -16.8305 2.00000
77 -16.8205 2.00000
78 -16.8170 2.00000
79 -16.8041 2.00000
80 -16.7895 2.00000
81 -16.7819 2.00000
82 -16.7777 2.00000
83 -16.7724 2.00000
84 -16.7636 2.00000
85 -16.7633 2.00000
86 -16.7490 2.00000
87 -16.7388 2.00000
88 -16.7312 2.00000
89 -16.7258 2.00000
90 -16.7222 2.00000
91 -16.7173 2.00000
92 -16.7111 2.00000
93 -16.7070 2.00000
94 -16.6889 2.00000
95 -16.6876 2.00000
96 -16.6805 2.00000
97 -16.6778 2.00000
98 -16.6748 2.00000
99 -16.6636 2.00000
100 -16.6610 2.00000
101 -16.6487 2.00000
102 -16.6431 2.00000
103 -16.6365 2.00000
104 -16.6301 2.00000
105 -16.6232 2.00000
106 -16.6196 2.00000
107 -16.6167 2.00000
108 -16.6125 2.00000
109 -16.6015 2.00000
110 -16.5878 2.00000
111 -16.5824 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14175.40895-13967.26521-12780.29768 125.91265 129.86378 -134.87557
Hartree 8750.17431 8932.84254 8865.38831 54.77261 55.23098 -49.24874
E(xc) -5287.06616 -5286.38072 -5285.41155 0.49207 0.12927 -0.23489
Local -11379.06040-11766.10226-12726.90360 -166.29145 -178.54919 173.31987
n-local -1043.65509 -1052.85086 -985.31253 -2.98787 3.43270 -0.90130
augment 555.48661 556.56795 541.26765 -0.23755 -0.24441 0.89972
Kinetic 21085.43133 21081.57093 20796.89836 -8.61623 -7.76175 14.96007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 43.1012017 35.5819333 -37.1714722 3.0442317 2.1013829 3.9191519
in kB 23.2232664 19.1718254 -20.0282815 1.6402560 1.1322416 2.1116699
external PRESSURE = 7.4556034 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.115E+02 0.688E+01 0.380E+02 0.231E-12 0.689E-12 0.831E-12 0.115E+02 -.691E+01 -.380E+02 0.365E-02 -.353E-02 0.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47396 1.41067 0.06673 0.054678 0.100829 0.060885
3.92338 0.83205 5.41371 -0.008847 0.044713 -0.053308
0.94760 3.87915 1.81111 -0.027863 -0.092838 -0.014778
3.35638 3.42670 3.58442 -0.101835 -0.025519 -0.050318
1.53771 1.38727 7.17929 0.072714 0.071361 0.019836
3.87540 0.91706 12.65028 0.018026 0.026186 -0.105336
0.90782 3.73336 9.05444 0.054190 -0.004851 0.009834
3.25953 3.32044 10.94551 -0.101645 0.001408 0.068264
1.50543 6.21793 0.01264 0.054031 0.001384 0.042725
3.81226 5.74614 5.47934 0.013064 0.020106 -0.113813
0.96653 8.64109 1.72197 -0.019802 0.103207 -0.128169
3.18799 8.11819 3.61928 -0.050561 -0.066444 -0.138079
1.42413 6.20931 7.31842 -0.067838 -0.211551 -0.067805
3.86922 5.68152 12.61988 -0.043460 0.002103 0.068552
0.92551 8.71432 9.10064 -0.058864 -0.066047 0.119236
3.34168 8.26234 10.80244 -0.101711 0.154451 -0.001713
1.60234 11.02550 -0.00788 -0.005204 0.078200 0.129144
3.79965 10.47896 5.40270 0.074037 0.069055 -0.166820
0.87651 13.39687 1.85150 0.053157 -0.086177 -0.025991
3.23067 12.86302 3.63940 -0.069010 -0.233082 0.032951
1.53375 10.95417 7.26113 -0.092205 0.019407 -0.127166
3.94099 10.61249 12.55148 -0.100764 0.048897 -0.127827
0.90464 13.37090 8.98999 -0.112972 -0.015607 0.071903
3.30907 12.95964 10.78731 -0.000731 0.056005 0.137348
6.25128 1.34619 0.10381 -0.163372 0.113177 0.160712
8.64665 1.22265 5.57305 0.035596 -0.005710 -0.082806
5.72769 3.85641 1.81386 0.041429 -0.296091 0.045981
8.13523 3.51215 3.61759 0.001754 0.084019 0.083296
6.11638 1.48805 7.34880 0.022028 -0.115986 0.037052
8.61092 0.91050 12.63799 -0.062752 -0.161519 -0.064640
5.57583 3.81681 9.09968 0.024554 0.057280 -0.025767
8.03869 3.41481 10.91459 -0.043365 -0.056185 0.089519
6.25317 6.21681 0.00180 0.043996 -0.013498 0.020877
8.71025 5.82591 5.51587 0.047547 0.156870 0.025212
5.62695 8.52958 1.82627 -0.048372 0.079971 0.123507
8.22250 8.15089 3.72478 0.004337 -0.039482 0.036771
6.24038 6.24950 7.26371 -0.129105 -0.108803 -0.022518
8.64055 5.83165 12.61627 -0.167294 0.027916 -0.065852
5.69622 8.72908 9.06967 -0.006262 -0.016874 -0.145939
8.07380 8.20340 10.83579 0.027451 -0.055210 0.111259
6.26665 10.95051 0.00934 -0.043279 0.058012 0.112954
8.71763 10.57201 5.46316 -0.038699 0.013538 0.019972
5.56449 13.27078 1.78046 0.161107 0.102740 0.011089
7.90080 12.74033 3.53093 -0.002745 0.056739 -0.125623
6.36289 11.01728 7.21507 -0.056453 -0.098763 0.106955
8.65670 10.57248 12.62033 0.202532 0.024648 -0.097640
5.67794 13.38539 8.99970 -0.020116 -0.082787 -0.034527
8.03692 12.95431 10.81209 -0.000453 0.064103 0.229036
10.93533 1.33383 0.00625 0.164442 -0.092878 -0.009994
13.54064 1.14384 5.36506 -0.163153 -0.006913 0.010817
10.51208 3.97628 1.77754 -0.015297 -0.021355 -0.009025
12.92364 3.47857 3.53279 -0.106946 0.120004 -0.134900
11.04796 1.50205 7.34370 0.014807 -0.164735 0.154452
13.43290 0.85627 12.68939 -0.092920 0.004204 0.007907
10.46838 3.85911 9.17971 0.078458 -0.004344 0.199529
12.88469 3.24623 10.90453 -0.046565 0.043386 0.001489
11.06759 6.32480 -0.01340 0.169455 0.077442 -0.000998
13.41886 5.89381 5.42042 0.025368 0.129703 0.013519
10.41699 8.65854 1.74558 -0.088426 -0.180060 0.090126
12.74760 8.35251 3.60733 -0.069654 -0.094936 0.036222
11.04859 6.18512 7.34897 0.045368 -0.127407 0.090406
13.48142 5.67379 12.60600 -0.033076 0.005291 0.002928
10.46455 8.65946 9.05352 0.134241 0.042401 -0.002725
12.93988 8.23392 10.77707 -0.082064 0.052760 0.022598
11.03516 11.05828 14.34384 0.124515 0.002275 -0.014083
13.34957 10.62663 5.47498 -0.046792 0.038383 0.066243
10.28540 13.34409 1.78643 0.186815 -0.035773 -0.087266
12.91294 13.04600 3.67570 -0.125018 0.036799 0.068554
11.05362 11.10369 7.26179 0.041356 -0.054102 -0.038346
13.50563 10.53918 12.63807 0.063433 -0.074688 -0.033013
10.48959 13.43683 9.08546 -0.039602 0.067613 -0.018685
12.90586 12.89404 10.82026 0.063978 -0.004412 0.048720
1.44199 0.46109 1.38460 0.035731 0.052386 0.002829
0.96662 2.87482 0.53434 0.023525 -0.063621 -0.058568
3.37503 4.27149 4.98232 0.046458 -0.053589 0.104000
4.23386 4.14923 2.38450 0.034649 -0.014270 0.036896
1.80710 3.32040 3.06893 0.178106 0.059199 0.065879
3.06047 1.45381 6.65166 -0.145726 -0.063910 0.001247
0.68582 0.87538 5.89049 0.039509 0.045872 -0.003429
1.39043 0.45569 8.50014 -0.002821 0.097026 0.006106
3.84550 1.86302 11.32138 0.013309 0.048654 0.055094
1.06045 2.86447 7.69072 0.100911 -0.065415 -0.001982
3.23769 4.19677 12.31663 -0.037790 0.124293 -0.103022
4.13668 4.06960 9.79819 -0.004525 -0.096063 0.036008
1.77198 3.17469 10.31071 0.015776 0.051622 0.017319
2.99749 1.49512 13.88850 -0.057831 -0.038415 -0.012031
0.58537 0.84036 13.21686 -0.000420 -0.010587 0.032338
1.55261 5.29847 1.34785 0.088802 0.104969 -0.037899
3.72324 6.68548 4.15763 -0.009667 -0.009652 0.037482
0.89406 7.65224 0.43258 -0.007959 -0.006573 -0.023698
3.11219 9.06805 4.92952 -0.017482 -0.077737 0.109800
4.11277 8.71578 2.42273 0.148809 -0.087229 0.035268
1.70783 7.93751 2.99017 0.156102 0.006573 0.066662
2.94027 6.27142 6.74619 0.036388 -0.027266 0.079306
0.52695 5.70472 6.05458 0.038439 0.117894 0.003059
1.33730 5.24159 8.62660 -0.002616 0.008243 0.014348
0.96978 7.66727 7.84548 -0.052684 0.086185 0.070304
3.37009 9.15157 12.16320 -0.006407 -0.042324 0.038779
4.16807 8.98356 9.56105 0.002616 -0.094568 0.113421
1.76822 8.12966 10.36324 0.075763 0.016578 -0.115116
3.00501 6.39630 13.80228 -0.103363 -0.012566 -0.039631
0.59298 5.53806 13.24522 -0.042172 -0.031053 -0.139397
1.77103 9.97899 1.22042 0.100341 -0.010845 -0.033595
3.71542 11.38259 4.04869 -0.060771 -0.025124 -0.097711
0.96705 12.40160 0.57389 0.054115 0.012154 0.004981
3.40066 13.71743 5.00906 0.025470 0.227551 0.084213
4.04461 13.40097 2.32925 -0.085536 0.003579 -0.005212
1.68620 12.84184 3.14901 0.039268 0.105215 0.023726
3.05511 11.12721 6.69533 -0.073974 -0.002205 -0.063391
1.58031 10.11696 8.66200 0.014132 0.037878 -0.068460
3.91072 11.51329 11.19781 -0.001673 -0.044351 0.015765
0.98263 12.43248 7.67097 -0.095713 -0.108001 -0.070486
3.34480 13.85480 12.14872 0.021987 0.010808 -0.042796
4.16641 13.59232 9.56198 0.079489 -0.101510 -0.159730
1.78437 12.84309 10.25286 -0.000234 -0.022261 -0.032986
3.06553 11.30658 13.72984 -0.056017 -0.045215 0.052515
0.65173 10.46380 13.18109 -0.035531 0.047610 0.012507
6.12014 0.38145 1.41645 0.028362 -0.028164 -0.028350
8.78190 2.16886 4.20829 0.116552 0.174601 0.182364
5.72814 2.81629 0.56495 -0.004959 -0.082118 -0.000091
8.00911 4.51750 4.88675 -0.220029 0.178551 0.039972
9.01558 4.12902 2.41709 -0.007948 0.128791 -0.036890
6.63765 3.24346 3.03078 0.014543 0.123332 -0.044916
5.42644 0.77325 6.05655 -0.081403 -0.000740 -0.004832
6.28491 0.44049 8.58622 -0.023715 0.125829 -0.045785
8.54846 1.95436 11.39056 0.020756 0.022814 0.020161
5.26119 2.76685 7.91070 -0.029959 -0.003487 -0.006760
8.05853 4.35893 12.24111 -0.003580 0.044717 0.046488
8.96963 4.07141 9.75859 0.041049 0.070357 -0.027024
6.56000 3.26085 10.26920 -0.042658 0.007221 -0.002726
7.78652 1.43854 13.95485 0.023326 -0.048298 -0.035625
5.39147 0.81947 13.21364 0.013482 -0.071336 -0.048981
6.37551 5.24614 1.30450 0.066851 0.041599 -0.054467
9.01873 6.83610 4.29137 0.107449 -0.028123 -0.060148
5.60001 7.62339 0.45963 0.004111 -0.049989 0.085712
8.19552 9.09633 5.06384 0.122742 -0.118254 0.020888
8.92566 8.74989 2.37305 0.046163 -0.017870 0.090151
7.73650 6.43673 6.67233 0.016637 0.038633 0.118513
5.34369 5.72987 6.00940 0.142707 0.032779 0.063626
6.20412 5.19448 8.50054 -0.051378 -0.117474 0.029786
8.58053 6.71931 11.25556 0.004943 -0.018167 -0.024476
5.68986 7.66630 7.82522 -0.038148 0.021760 0.075253
8.14355 9.10544 12.17782 0.004888 -0.069503 -0.010438
8.94311 8.77813 9.59571 -0.072076 -0.026934 0.014989
6.53154 8.12686 10.33082 0.130256 0.023290 -0.011092
7.75229 6.48139 13.81368 0.023076 -0.047750 -0.057852
5.37982 5.50091 13.22729 -0.072317 -0.059282 -0.021946
6.14889 9.99307 1.31911 0.100910 -0.018575 -0.000881
8.55340 11.34526 4.04295 -0.136848 0.131275 -0.022516
5.66083 12.40663 0.41760 0.085407 -0.154771 -0.029225
8.70956 13.26253 2.18996 -0.163893 -0.384994 -0.341543
6.36894 12.55366 3.00613 0.114985 0.141892 0.177788
7.90245 11.24735 6.70097 -0.114731 -0.000193 -0.049387
6.39676 10.09570 8.57283 -0.081577 -0.038611 -0.065627
8.57470 11.50965 11.30066 0.026019 -0.009774 -0.022569
5.71968 12.43505 7.68088 -0.101411 0.051565 -0.058176
7.96424 13.89569 12.13483 0.021109 0.026494 -0.038617
8.98007 13.60691 9.66018 -0.042750 -0.056392 -0.009852
6.54761 12.76686 10.22045 -0.041408 -0.065086 -0.054135
7.81264 11.10489 13.90391 -0.039435 -0.054484 0.085782
5.45583 10.41461 13.08766 0.100886 0.015476 0.058922
10.68727 0.50073 1.39530 0.056588 0.091960 -0.069484
13.53986 2.05868 4.00296 -0.000940 0.090431 0.060554
12.91247 4.47577 4.82430 -0.023435 0.061524 0.008844
13.79368 4.08802 2.30399 0.088660 -0.002901 0.015528
11.40574 3.31635 2.97653 0.212132 0.082463 -0.013157
10.16291 0.92156 6.11692 0.010933 0.028841 0.181468
11.09934 0.47596 8.61359 0.012955 0.185563 0.053538
13.34809 1.76878 11.34238 0.018787 -0.068280 0.090054
10.35213 2.86824 7.91600 0.006045 0.058310 0.032059
12.96522 4.15629 12.25458 -0.024663 0.064720 -0.018126
13.75770 3.74747 9.60962 -0.134946 -0.119877 0.057927
11.34602 3.22894 10.39417 -0.052411 0.071234 -0.041929
12.51853 1.34353 13.94067 -0.109242 -0.103186 0.094404
10.15149 0.66911 13.09148 -0.101294 0.064744 0.088982
11.04163 5.46939 1.36791 0.031422 -0.090801 0.025845
13.39955 6.98188 4.22302 0.055219 0.097199 -0.058091
10.50671 7.79804 0.36903 -0.045257 -0.014077 -0.044199
12.48565 9.37165 4.86307 -0.017803 -0.043754 -0.129490
11.30629 7.98409 2.92329 0.246402 0.114337 0.100783
12.51543 6.36730 6.68991 -0.048078 -0.059365 0.003912
10.10375 5.44305 6.25343 0.039982 0.060099 -0.004851
11.13522 5.26424 8.69483 -0.034134 -0.027539 0.020964
10.49371 7.63791 7.78647 -0.049419 0.017607 -0.001171
13.04799 9.05248 12.18293 -0.055213 -0.069781 0.042016
13.76122 8.96486 9.54501 0.042656 -0.135039 0.095991
11.37332 8.17433 10.30742 0.035494 -0.020615 -0.025587
12.57609 6.37613 13.77563 -0.060365 -0.117288 -0.053217
10.16671 5.71639 13.15148 -0.129406 -0.015987 -0.078286
10.88742 10.14899 1.31535 0.078071 -0.012725 -0.085689
13.62035 11.70652 4.28638 0.075083 0.027393 -0.006782
10.50961 12.52321 0.38376 0.192210 -0.019977 -0.144100
12.89059 14.11213 4.90742 -0.028792 0.019549 -0.041823
13.72205 13.54021 2.34511 -0.074832 0.095272 -0.005314
12.57910 11.29767 6.75398 -0.088675 -0.078229 -0.039200
10.25262 10.54860 5.96021 -0.132655 0.076315 -0.079039
10.97624 10.09431 8.52182 -0.012544 -0.028266 0.063401
13.42437 11.43157 11.28325 -0.025542 -0.012528 -0.062407
10.45826 12.51955 7.74908 -0.074700 0.006410 0.050611
12.99211 13.76787 12.18653 -0.016338 -0.072133 -0.025414
13.76721 13.47424 9.56420 -0.064139 -0.088021 0.067420
11.37164 12.81200 10.29577 0.041227 -0.085802 0.048221
12.59155 11.08277 13.87451 0.077656 -0.009019 -0.011838
10.21127 10.46884 13.07975 -0.115716 0.027306 -0.000049
4.02562 1.75924 3.83715 0.037764 -0.068487 -0.011901
4.04134 6.61792 11.06064 0.113754 -0.013679 0.042014
0.57423 10.02342 5.99986 0.123681 -0.170446 0.095851
7.72563 2.13651 6.87035 0.080348 0.055482 0.003480
6.56387 7.67779 3.17426 0.009373 0.056864 0.014043
8.23551 14.06842 4.68192 -0.023017 0.117652 -0.145924
5.50249 10.12185 5.86531 0.025348 -0.093073 0.004762
10.36028 3.04860 0.21060 0.002752 -0.147079 -0.022242
12.67078 1.98818 6.73737 0.007735 0.090536 0.021511
13.71315 9.17822 2.27829 -0.015609 0.028731 0.047802
13.59807 6.55352 11.00579 0.061497 -0.006740 -0.093858
11.24007 12.57648 3.16399 -0.063622 0.027368 -0.022392
3.57844 1.17805 3.01963 0.018335 -0.091206 0.023757
3.70112 6.03446 10.20025 -0.051769 -0.069174 0.033649
0.46369 8.98178 6.34897 0.077980 0.298764 -0.081751
7.55596 3.16839 6.52006 0.146879 -0.188955 0.007456
6.74089 6.65044 2.81633 -0.194939 0.019751 0.005841
8.02563 0.34065 3.80405 0.109263 0.033368 -0.099577
5.46514 9.06376 6.17816 0.220417 0.139459 -0.060523
10.82599 3.59629 13.76253 0.015108 0.062920 0.024333
12.48276 3.02491 6.41335 0.221833 -0.028329 0.047017
13.90281 10.20799 2.61472 -0.161365 0.085075 -0.006957
13.15820 5.96604 10.18917 0.003698 -0.102107 0.053914
11.35566 11.52120 2.86056 -0.176614 0.111869 0.074090
5.11114 1.77969 3.65278 -0.081765 0.074210 -0.104291
5.13354 6.71092 10.95459 -0.124997 -0.001908 -0.072890
1.13577 9.96678 5.06178 0.131689 -0.019477 0.027629
8.32428 2.19765 7.78860 0.003377 0.012067 -0.147237
5.92910 7.58599 4.05836 -0.149331 -0.078534 0.061261
9.33530 13.88615 4.55615 -0.130411 0.171878 -0.091080
6.07369 10.16183 4.93508 0.140356 0.006463 -0.082602
9.27387 3.06027 0.03674 0.043484 -0.033802 -0.122199
13.30040 2.04271 7.63000 0.126789 0.078241 -0.016100
13.09277 9.24598 1.37905 -0.071613 0.101660 -0.030614
0.30686 6.58424 10.83229 -0.149042 0.044529 -0.098216
10.65436 12.54963 4.08959 -0.067491 -0.032483 -0.000421
-----------------------------------------------------------------------------------
total drift: -0.034542 -0.031760 0.002257
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.5619820901 eV
energy without entropy= -1790.5757064779 energy(sigma->0) = -1790.56655689
d Force = 0.1299703E+00[ 0.717E-01, 0.188E+00] d Energy = 0.1300711E+00-0.101E-03
d Force = 0.1269787E+02[ 0.129E+02, 0.125E+02] d Ewald = 0.1269901E+02-0.114E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.130071 1 .order -0.129970 -0.188240 -0.071701
(g-gl).g = 0.456E+00 g.g = 0.465E+00 gl.gl = 0.472E+00
g(Force) = 0.465E+00 g(Stress)= 0.000E+00 ortho =-0.126E-01
gamma = 0.96617
trial = 0.41614
opt step = 0.67216 (harmonic = 0.67216) maximal distance =0.04966717
next E = -1790.583938 (d E = -0.15203)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1975611E-01 (-0.2624840E+01)
number of electron 1152.0000038 magnetization
augmentation part 77.2127592 magnetization
free energy = -0.179054222525E+04 energy without entropy= -0.179055719640E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4767754E-01 (-0.5580198E-01)
number of electron 1152.0000038 magnetization
augmentation part 77.2241136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
0.8697
free energy = -0.179058990280E+04 energy without entropy= -0.179060514031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.4450604E-02 (-0.1157914E-02)
number of electron 1152.0000038 magnetization
augmentation part 77.2196715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
1.0168 1.8150
free energy = -0.179058545219E+04 energy without entropy= -0.179060122845E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2093696E-02 (-0.9920281E-03)
number of electron 1152.0000038 magnetization
augmentation part 77.2161812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
2.0107 0.9321 0.8323
free energy = -0.179058335850E+04 energy without entropy= -0.179060004979E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.9418350E-04 (-0.2543385E-03)
number of electron 1152.0000038 magnetization
augmentation part 77.2164233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
2.1615 0.8347 0.8044 0.8044
free energy = -0.179058345268E+04 energy without entropy= -0.179060035481E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4870330E-04 (-0.4936556E-04)
number of electron 1152.0000038 magnetization
augmentation part 77.2168454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
2.1810 1.0855 1.0855 0.9094 0.9094
free energy = -0.179058340398E+04 energy without entropy= -0.179060049457E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.3799910E-04 (-0.5448419E-05)
number of electron 1152.0000038 magnetization
augmentation part 77.2170917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
2.6292 1.4469 1.3050 0.8441 0.8728 0.8728
free energy = -0.179058336598E+04 energy without entropy= -0.179060074565E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2812417E-04 (-0.4585898E-05)
number of electron 1152.0000038 magnetization
augmentation part 77.2173570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
2.5964 1.6215 1.6215 0.8873 0.8873 0.9463 0.9463
free energy = -0.179058333785E+04 energy without entropy= -0.179060127957E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1395102E-04 (-0.7217964E-05)
number of electron 1152.0000038 magnetization
augmentation part 77.2173659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
2.6070 1.4081 1.4081 0.8841 0.8841 0.8796 0.8796 0.7359
free energy = -0.179058332390E+04 energy without entropy= -0.179060184849E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1817461E-05 (-0.1825299E-05)
number of electron 1152.0000038 magnetization
augmentation part 77.2173659 magnetization
free energy = -0.179058332209E+04 energy without entropy= -0.179060192228E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 1.3953 XC(G=0): -8.8736 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
18.827 26.271 0.000 0.000 0.001 0.000 0.000 0.002
26.271 36.661 0.000 0.000 0.001 0.000 0.000 0.002
0.000 0.000 4.226 0.000 0.000 7.879 0.000 0.000
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0.002 0.002 0.000 0.001 7.879 0.000 0.001 14.699
total augmentation occupancy for first ion, spin component: 1
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-0.032 0.021 0.032 0.006 -1.972 -0.012 -0.002 0.669
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14176.06802-13976.60715-12778.26980 122.67818 132.86050 -135.72185
Hartree 8748.60911 8930.65258 8863.95429 53.88416 55.98389 -49.10343
E(xc) -5286.66583 -5285.97665 -5285.06209 0.48782 0.10985 -0.23325
Local -11376.35040-11755.58243-12726.95588 -162.48486 -182.24603 173.66885
n-local -1043.98789 -1053.44656 -984.86570 -3.09302 3.78834 -1.00272
augment 555.41331 556.55812 541.16932 -0.22816 -0.26369 0.89918
Kinetic 21083.16592 21080.38030 20794.98865 -8.31109 -7.65195 15.28640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 41.3157597 33.1777575 -37.8416553 2.9330316 2.5809179 3.7931668
in kB 22.2612562 17.8764366 -20.3893814 1.5803405 1.3906189 2.0437881
external PRESSURE = 6.5827704 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.113E+02 0.645E+01 0.359E+02 0.622E-12 0.719E-13 -.504E-12 0.112E+02 -.651E+01 -.359E+02 -.496E-02 -.123E-02 0.283E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47411 1.40986 0.06661 0.076973 0.201165 0.074787
3.92490 0.83333 5.41110 0.066026 -0.076158 -0.015614
0.95009 3.87992 1.81034 -0.033506 -0.001607 0.022103
3.35945 3.42615 3.58734 -0.154194 0.054920 -0.186519
1.53994 1.38806 7.17974 0.116690 0.075613 0.014598
3.87633 0.91737 12.65217 0.082942 -0.065948 -0.292815
0.90526 3.73296 9.05343 0.070921 0.002866 0.007071
3.25600 3.32061 10.94625 -0.127091 0.019442 0.185571
1.50447 6.21736 0.01047 0.086622 0.043700 0.080253
3.81313 5.74572 5.48289 0.080025 0.024405 -0.242676
0.96577 8.64183 1.72139 0.049056 0.014590 -0.208570
3.18605 8.11556 3.62026 -0.087783 -0.069915 -0.108541
1.42548 6.21028 7.31676 -0.084959 -0.191779 0.039167
3.86952 5.68312 12.62061 -0.123005 -0.090966 0.074450
0.92662 8.71247 9.10036 -0.076279 0.059752 0.191759
3.34365 8.26136 10.80553 -0.236702 0.251294 -0.009079
1.60351 11.02618 -0.00988 0.116132 0.012477 0.193892
3.80132 10.48005 5.39934 -0.011443 0.012512 -0.210122
0.87739 13.39850 1.85278 0.020648 -0.112777 0.001068
3.22986 12.86177 3.63688 -0.093227 -0.157036 0.114115
1.53305 10.95402 7.26007 -0.072048 -0.061409 -0.165856
3.94129 10.61680 12.55162 -0.043352 -0.102740 -0.303544
0.90376 13.36897 8.98635 -0.147086 -0.010714 0.193964
3.30821 12.95927 10.78427 0.091301 0.034255 0.142613
6.25148 1.34406 0.10349 -0.103904 0.171104 0.243775
8.64567 1.22485 5.57557 0.069166 0.086814 -0.079597
5.73029 3.85736 1.81312 -0.021930 -0.353351 0.095023
8.13386 3.52143 3.61900 -0.052884 -0.091187 0.132450
6.11250 1.49067 7.35227 -0.021639 -0.220858 0.121251
8.60848 0.90889 12.63804 0.000528 -0.207955 -0.103988
5.57177 3.81795 9.10265 -0.057719 0.041625 -0.075802
8.03703 3.41646 10.91461 -0.115782 -0.186232 0.165361
6.25443 6.21509 0.00134 0.038936 0.070702 0.073768
8.71087 5.82955 5.51995 0.024973 0.010251 0.051968
5.62758 8.52829 1.82894 -0.144057 0.088770 0.140724
8.22347 8.14716 3.72766 0.067553 0.074089 0.122819
6.24157 6.25189 7.26231 -0.131984 -0.128200 0.068796
8.63900 5.83009 12.61696 -0.102227 0.099932 -0.143271
5.69586 8.72763 9.07078 -0.079211 0.082044 -0.101952
8.07524 8.20144 10.83651 -0.073744 -0.012058 0.083906
6.26739 10.94993 0.00841 -0.096004 -0.029830 0.126609
8.72010 10.56889 5.46292 0.045536 0.151548 0.089380
5.56232 13.26937 1.78087 0.189946 0.114273 0.081555
7.89988 12.73636 3.52577 0.034261 0.071830 -0.077707
6.36331 11.01661 7.21283 -0.008205 -0.079601 0.160042
8.65748 10.57264 12.62339 0.176873 -0.082603 -0.254848
5.67677 13.38094 8.99728 -0.064249 -0.032655 0.053302
8.03687 12.95196 10.81096 -0.152041 0.058443 0.197915
10.93040 1.33115 0.00953 0.236473 -0.135367 -0.076636
13.54263 1.14644 5.36461 -0.141445 0.065746 0.045996
10.51207 3.97515 1.77644 -0.031111 0.046543 0.024301
12.92550 3.48142 3.53171 -0.145591 0.100505 -0.155631
11.04897 1.50348 7.34557 -0.007508 -0.168452 0.407300
13.43161 0.85256 12.69325 -0.165792 0.020002 -0.124117
10.46646 3.85939 9.18491 0.167317 0.013097 0.176950
12.88272 3.24220 10.90346 -0.030283 0.085576 0.110611
11.06562 6.32424 -0.01566 0.273868 0.111172 0.101899
13.41930 5.89575 5.42218 0.036650 0.149607 -0.120028
10.41493 8.65766 1.74296 -0.050591 -0.118484 0.109893
12.74866 8.35660 3.60516 -0.140909 -0.088614 0.064930
11.04758 6.18265 7.34991 0.125794 -0.151229 0.136155
13.48281 5.67559 12.60352 -0.091248 -0.112917 0.031248
10.46271 8.65515 9.05401 0.140215 0.268919 -0.114919
12.94118 8.23428 10.77824 -0.129256 0.091606 -0.035369
11.03583 11.05767 14.34296 0.149476 0.018342 0.061379
13.35161 10.63024 5.47675 -0.142557 0.024528 0.069589
10.28414 13.33912 1.78823 0.149805 -0.003603 -0.114758
12.91212 13.04939 3.67440 -0.058730 0.019255 0.207437
11.05350 11.10667 7.26214 0.010139 -0.099341 -0.005859
13.50663 10.53891 12.64087 0.034004 -0.130315 -0.102818
10.48933 13.43719 9.08996 -0.125219 -0.009042 -0.221763
12.90497 12.89004 10.81847 0.083120 0.011709 0.064468
1.44171 0.46199 1.38573 0.049780 0.089535 -0.026665
0.96954 2.87857 0.53350 0.053032 -0.204227 -0.128547
3.37762 4.27038 4.98463 0.053004 -0.046618 0.140387
4.23604 4.15195 2.38490 0.036140 -0.044029 0.070822
1.80909 3.32172 3.06789 0.241347 0.049594 0.111308
3.06418 1.45263 6.65106 -0.199916 -0.059706 0.025004
0.68945 0.87940 5.89021 -0.023007 0.042887 -0.047270
1.38760 0.45388 8.49853 0.016261 0.156981 -0.013632
3.84390 1.86465 11.32232 0.025030 -0.001481 0.095309
1.06377 2.86682 7.68823 0.098828 -0.079504 0.013894
3.23205 4.19549 12.32076 0.009337 0.206472 -0.123836
4.13341 4.07412 9.80576 0.099343 -0.073105 -0.060358
1.77043 3.17386 10.30869 -0.006476 0.046652 0.017588
2.99978 1.49124 13.88685 -0.205673 0.001005 0.124322
0.58276 0.84148 13.21831 0.081341 -0.013728 0.064344
1.55623 5.30020 1.34678 0.064308 0.056013 -0.027070
3.72175 6.68295 4.15809 -0.007733 -0.037649 0.081868
0.89129 7.65068 0.42970 -0.024944 0.067991 0.056349
3.11083 9.06611 4.93019 0.015253 -0.015504 0.124788
4.10999 8.71470 2.42651 0.296514 -0.080685 -0.047818
1.70645 7.93306 2.98924 0.122266 0.046106 0.035712
2.94401 6.27181 6.74838 -0.030170 -0.021242 0.136442
0.52831 5.70811 6.05315 0.065063 0.112825 0.012476
1.33472 5.24214 8.62722 -0.005504 0.036759 -0.037585
0.97084 7.66893 7.84768 -0.033225 -0.057391 -0.053667
3.36882 9.15371 12.16498 0.007908 -0.034518 0.034266
4.16611 8.98599 9.56483 0.106042 -0.122504 0.058715
1.76765 8.12881 10.36261 0.174104 -0.006016 -0.048391
3.00363 6.40173 13.80064 -0.061197 -0.040589 -0.073899
0.59399 5.53719 13.24318 -0.074547 -0.040397 -0.165912
1.77635 9.97594 1.21739 0.079765 0.022728 -0.066928
3.71322 11.38319 4.04375 -0.028400 -0.144963 -0.056312
0.97280 12.40036 0.57787 0.026636 0.047044 0.001916
3.40599 13.71376 5.00865 0.041452 0.311264 0.068607
4.04092 13.40045 2.32682 -0.043666 0.017537 -0.059761
1.68354 12.84562 3.15295 0.036517 0.105314 0.009344
3.05415 11.12994 6.68921 -0.113010 -0.002440 -0.023329
1.58221 10.11574 8.66180 0.011492 0.075223 -0.117112
3.91194 11.51209 11.19371 -0.018625 -0.016055 0.032404
0.98002 12.43273 7.66887 -0.071303 -0.180372 -0.132637
3.34928 13.85293 12.14610 0.028713 0.081359 0.003330
4.16458 13.59300 9.55875 0.088254 -0.122504 -0.162201
1.78535 12.84220 10.25046 -0.094949 -0.011087 -0.076555
3.06875 11.30771 13.72600 -0.224650 0.031083 0.207740
0.65267 10.46407 13.18193 -0.043807 0.053500 -0.007730
6.12146 0.37990 1.41811 0.010703 -0.042101 -0.052146
8.78330 2.18075 4.21598 0.116672 0.145351 0.217717
5.72967 2.81578 0.56552 0.002615 -0.121163 -0.020513
8.00240 4.52426 4.88634 -0.202852 0.292403 0.125547
9.01428 4.12902 2.41865 0.112950 0.182863 -0.148424
6.63756 3.24253 3.03116 0.038318 0.142542 -0.040273
5.43101 0.77177 6.05577 -0.154037 0.040322 -0.024421
6.28278 0.43613 8.58871 0.001411 0.273936 -0.153266
8.54651 1.95250 11.39031 -0.003882 0.117989 -0.002266
5.24884 2.76395 7.91709 0.012511 0.005909 0.002084
8.05352 4.35814 12.24460 0.009649 0.033807 0.018893
8.96840 4.07314 9.76244 0.040765 0.107952 -0.047040
6.55696 3.25922 10.26783 0.050787 0.017908 0.055918
7.78863 1.43647 13.95601 -0.036042 -0.042493 0.002829
5.39433 0.81949 13.21384 -0.054778 -0.090209 -0.102219
6.38084 5.24409 1.30339 0.096014 0.088600 -0.072238
9.02370 6.83396 4.29567 0.100959 0.072019 -0.142004
5.59781 7.62050 0.46298 0.034660 -0.076226 0.096803
8.20202 9.09453 5.07236 0.071077 -0.339798 -0.145769
8.92554 8.74990 2.37532 0.002696 -0.052130 0.115679
7.74006 6.44163 6.67732 -0.005481 0.038324 0.121215
5.34785 5.73387 6.00696 0.097557 0.021198 0.036139
6.20142 5.19263 8.49775 -0.049091 -0.094137 0.007550
8.57846 6.71698 11.25113 0.049556 -0.154923 0.102528
5.68857 7.66716 7.82644 -0.036565 -0.027381 0.033525
8.14514 9.10212 12.17823 0.049448 0.041025 0.052552
8.94141 8.77467 9.59557 -0.049780 -0.018752 -0.016837
6.53099 8.12748 10.33149 0.170684 0.004439 0.022475
7.75099 6.48757 13.80985 0.028595 -0.067027 -0.043704
5.37990 5.49964 13.22980 -0.119015 -0.076881 -0.072991
6.14761 9.99192 1.31924 0.109400 -0.025431 -0.012954
8.54709 11.34039 4.04216 -0.131770 0.154734 -0.025113
5.66186 12.40290 0.42085 0.069152 -0.102378 -0.038448
8.70402 13.24859 2.17876 -0.128838 -0.383007 -0.333738
6.36399 12.55372 3.01287 0.078355 0.177017 0.124136
7.90557 11.24851 6.69924 -0.205114 -0.008256 -0.010034
6.39593 10.09511 8.57362 -0.086269 -0.002784 -0.143622
8.57289 11.50784 11.30107 0.050862 -0.047065 0.021195
5.71853 12.43619 7.67826 -0.072788 -0.079846 -0.157846
7.96056 13.89409 12.13266 0.033420 0.062266 -0.004632
8.97772 13.60667 9.66048 -0.005331 -0.052296 -0.022142
6.54492 12.76090 10.21745 0.069591 -0.065755 0.004966
7.81221 11.10304 13.90373 -0.027649 -0.030318 0.130585
5.45625 10.41476 13.08581 0.138081 0.036032 0.094544
10.67980 0.49943 1.39931 0.054324 0.066835 -0.063566
13.54205 2.06263 4.00176 0.008419 0.032136 0.115524
12.91582 4.47809 4.82174 -0.040649 0.090107 0.057047
13.79606 4.09119 2.30546 0.133020 0.005714 -0.042714
11.40749 3.31432 2.97350 0.229046 0.100954 -0.002348
10.16096 0.92223 6.12762 -0.112346 -0.007103 0.047297
11.10040 0.47317 8.61974 0.051773 0.385703 -0.085259
13.34346 1.76592 11.34439 0.041795 -0.127039 0.135435
10.35041 2.87099 7.92069 0.042997 -0.039187 -0.015550
12.96511 4.15409 12.25474 0.007412 0.130706 -0.052167
13.75509 3.74217 9.60836 -0.126579 -0.108916 0.032472
11.34289 3.22522 10.39919 -0.095232 0.099647 -0.085206
12.51664 1.33591 13.94361 -0.193920 -0.087137 0.155915
10.15067 0.66500 13.09163 -0.140619 0.087997 0.100907
11.04121 5.47091 1.36726 0.001996 -0.159256 0.040174
13.39975 6.98547 4.22427 0.041033 0.118031 -0.049738
10.50593 7.79803 0.36666 -0.065414 -0.001872 -0.056642
12.48313 9.38045 4.85903 -0.008667 -0.108171 -0.196688
11.30575 7.98426 2.91881 0.339353 0.121527 0.160142
12.51541 6.36726 6.68808 -0.149218 -0.056434 0.096787
10.10253 5.43721 6.25784 0.013893 0.068883 -0.026788
11.13839 5.26378 8.69884 -0.059949 -0.037439 0.006344
10.49425 7.63491 7.78818 -0.063016 -0.004037 -0.050541
13.04919 9.05044 12.18583 -0.053197 -0.052377 0.048882
13.76295 8.96812 9.54750 0.041410 -0.162995 0.098416
11.37299 8.17695 10.30359 0.174830 -0.071066 0.118429
12.57463 6.37574 13.77350 -0.044449 -0.116607 -0.071918
10.16768 5.71436 13.15382 -0.315595 -0.056746 -0.218517
10.88540 10.15092 1.31553 0.061915 -0.075133 -0.072988
13.62376 11.71176 4.28983 0.048842 0.086667 -0.045133
10.51151 12.52222 0.38405 0.210220 0.005751 -0.134687
12.89302 14.11615 4.90960 -0.061827 -0.066530 -0.128766
13.72164 13.54397 2.34509 -0.066181 0.084380 -0.038193
12.57838 11.30072 6.75687 0.006000 -0.093536 -0.093016
10.25710 10.55101 5.95822 -0.206322 0.082802 -0.122818
10.97124 10.09539 8.52088 -0.044121 -0.137471 0.093775
13.42203 11.42731 11.28384 -0.026931 0.012239 -0.072099
10.45623 12.52112 7.74802 -0.084716 0.087668 0.146395
12.99513 13.76365 12.18606 -0.017427 -0.076894 -0.041634
13.76448 13.46973 9.56036 -0.029198 -0.097475 0.081654
11.37026 12.80921 10.29418 0.105934 -0.133895 0.160102
12.59222 11.08248 13.87577 0.087919 -0.004217 -0.001687
10.21167 10.46901 13.08191 -0.141511 0.005810 -0.060893
4.02675 1.76005 3.83403 0.095551 -0.127805 0.024077
4.03998 6.61811 11.06001 0.178173 -0.080787 0.049943
0.57181 10.01866 5.99707 0.233609 -0.135942 0.147537
7.72107 2.14028 6.87744 0.128955 0.065910 -0.059184
6.56330 7.67743 3.18135 0.041097 0.001621 -0.094849
8.25443 14.07729 4.66129 -0.069620 0.072404 -0.138932
5.50362 10.12296 5.86015 0.067243 -0.143708 0.034127
10.35983 3.04708 0.21019 0.005376 -0.132068 -0.000644
12.67056 1.99025 6.74044 0.038966 0.089192 -0.089985
13.71321 9.18182 2.27246 -0.034634 0.069141 0.135404
13.59758 6.55318 11.00334 0.092652 -0.044940 -0.160114
11.23808 12.57779 3.17124 -0.041389 -0.042279 -0.147241
3.57961 1.17694 3.01853 0.003637 -0.086663 0.011075
3.69660 6.03558 10.19945 -0.048300 -0.056369 0.056693
0.46669 8.97475 6.34351 0.064397 0.339911 -0.086999
7.55267 3.17493 6.52852 0.156909 -0.250584 0.005780
6.73877 6.64738 2.82318 -0.206521 0.080708 0.022859
8.04173 0.34612 3.78476 0.062499 0.086405 -0.127760
5.47078 9.06191 6.17069 0.211440 0.202984 -0.078725
10.82768 3.59346 13.76329 0.032379 0.069011 0.008738
12.48785 3.02884 6.41642 0.216044 -0.053682 0.066463
13.90151 10.21334 2.60958 -0.164910 0.038894 -0.018410
13.15648 5.96483 10.18535 0.019175 -0.067700 0.104809
11.35229 11.51911 2.87083 -0.173597 0.173226 0.081282
5.11322 1.77776 3.64875 -0.111108 0.080292 -0.093570
5.13328 6.70800 10.95136 -0.154688 -0.000185 -0.070483
1.13521 9.96772 5.05830 0.109064 -0.016001 0.062263
8.31803 2.20074 7.79715 0.013702 -0.000679 -0.161230
5.92756 7.58678 4.06223 -0.183915 -0.079051 0.117073
9.35176 13.89969 4.53004 -0.090986 0.148708 -0.048928
6.07529 10.16818 4.93003 0.137621 0.006701 -0.074502
9.27458 3.06404 0.03519 0.013828 -0.044756 -0.128171
13.29995 2.03884 7.63138 0.162240 0.088461 0.033307
13.09120 9.24884 1.37527 -0.076127 0.095109 -0.051108
0.30786 6.58118 10.82782 -0.197896 0.055136 -0.087467
10.65775 12.55134 4.09729 -0.115528 -0.022551 0.062957
-----------------------------------------------------------------------------------
total drift: -0.042051 -0.064448 0.012638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.5833220851 eV
energy without entropy= -1790.6019222781 energy(sigma->0) = -1790.58952215
d Force = 0.2142682E-01[-0.126E-02, 0.441E-01] d Energy = 0.2134000E-01 0.868E-04
d Force = 0.7972972E+01[ 0.803E+01, 0.791E+01] d Ewald = 0.7973290E+01-0.319E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.3963129E-02 (-0.8225866E+01)
number of electron 1152.0000044 magnetization
augmentation part 77.2039375 magnetization
free energy = -0.179057936077E+04 energy without entropy= -0.179060765339E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1502902E+00 (-0.1753681E+00)
number of electron 1152.0000045 magnetization
augmentation part 77.2306080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
0.8422
free energy = -0.179072965094E+04 energy without entropy= -0.179077160098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1833630E-01 (-0.4170808E-02)
number of electron 1152.0000045 magnetization
augmentation part 77.2190487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
1.0459 1.5677
free energy = -0.179071131464E+04 energy without entropy= -0.179076892520E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.7091213E-02 (-0.9730642E-02)
number of electron 1152.0000045 magnetization
augmentation part 77.2069436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
1.5364 1.0409 0.4148
free energy = -0.179070422343E+04 energy without entropy= -0.179077726098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3775164E-02 (-0.4466383E-02)
number of electron 1152.0000045 magnetization
augmentation part 77.2109624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
1.9837 0.8710 0.5646 0.5646
free energy = -0.179070044826E+04 energy without entropy= -0.179077280995E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1150326E-02 (-0.5133105E-03)
number of electron 1152.0000045 magnetization
augmentation part 77.2108825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.1753 1.0422 1.0422 0.8365 0.3987
free energy = -0.179069929794E+04 energy without entropy= -0.179077679324E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1325198E-02 (-0.3998372E-03)
number of electron 1152.0000045 magnetization
augmentation part 77.2124129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
2.2411 1.1920 1.1920 0.8640 0.8640 0.4031
free energy = -0.179069797274E+04 energy without entropy= -0.179078125693E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6908049E-03 (-0.2476806E-03)
number of electron 1152.0000045 magnetization
augmentation part 77.2127214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
2.2119 1.2000 1.2000 0.9006 0.9006 0.4042 0.6090
free energy = -0.179069728193E+04 energy without entropy= -0.179078610133E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2572208E-03 (-0.1126282E-03)
number of electron 1152.0000045 magnetization
augmentation part 77.2123592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0235
2.2264 1.2806 1.2806 0.8953 0.8953 0.4039 0.6030 0.6030
free energy = -0.179069702471E+04 energy without entropy= -0.179078795175E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 10) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2234670E-03 (-0.1080722E-04)
number of electron 1152.0000045 magnetization
augmentation part 77.2124838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
2.2245 1.3415 1.3415 0.9249 0.9249 0.8839 0.8839 0.4044 0.6961
free energy = -0.179069680125E+04 energy without entropy= -0.179078924799E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 11) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.9933359E-04 (-0.7481032E-05)
number of electron 1152.0000045 magnetization
augmentation part 77.2124387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
2.1971 1.3948 1.3948 0.8896 0.8896 0.8728 0.8728 0.7362 0.4045 0.1713
free energy = -0.179069670191E+04 energy without entropy= -0.179078984075E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 12) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1314828E-04 (-0.7550092E-06)
number of electron 1152.0000045 magnetization
augmentation part 77.2124368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0117
2.1840 1.0244 1.4340 1.4340 0.9076 0.9076 0.8771 0.8771 0.6941 0.4044
0.3843
free energy = -0.179069668876E+04 energy without entropy= -0.179078987305E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 13) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5886947E-03 (-0.1727453E-04)
number of electron 1152.0000045 magnetization
augmentation part 77.2122524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.5735 2.2134 1.4530 1.4530 0.9346 0.9346 0.8741 0.8741 0.7414 0.4045
0.4229 0.4229
free energy = -0.179069727746E+04 energy without entropy= -0.179078680677E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1937672E-02 (-0.1736031E-03)
number of electron 1152.0000045 magnetization
augmentation part 77.2114110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
1.9663 1.9663 2.1414 2.1414 1.1093 1.1093 1.0234 0.8671 0.8671 0.8305
0.4045 0.6295 0.6295
free energy = -0.179069921513E+04 energy without entropy= -0.179077592487E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2278110E-02 (-0.1773731E-03)
number of electron 1152.0000045 magnetization
augmentation part 77.2120341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
1.7628 1.7628 2.1316 2.1316 1.0756 1.0756 0.8748 0.8748 1.0222 0.8323
0.4045 0.6272 0.6272 0.3026
free energy = -0.179069693702E+04 energy without entropy= -0.179079002029E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 16) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.6393679E-03 (-0.4334105E-04)
number of electron 1152.0000045 magnetization
augmentation part 77.2116933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
6.9074 2.4414 2.4414 1.4598 1.4598 1.5358 0.9709 0.9709 0.9760 0.4045
0.7880 0.7880 0.7093 0.6475 0.6475
free energy = -0.179069757639E+04 energy without entropy= -0.179078304237E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 17) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.3047369E-02 (-0.1590481E-02)
number of electron 1152.0000045 magnetization
augmentation part 77.2129332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
7.9681 2.2691 2.2691 1.4767 1.4767 1.6978 0.9585 0.9585 0.9418 0.7972
0.7972 0.4045 0.6884 0.6465 0.6465 0.1154
free energy = -0.179070062376E+04 energy without entropy= -0.179077031434E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 18) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1662366E-02 (-0.6885376E-03)
number of electron 1152.0000045 magnetization
augmentation part 77.2126251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
6.7280 2.3931 2.3931 1.4708 1.4708 1.6238 0.9535 0.9535 0.9558 0.7978
0.7978 0.4045 0.7056 0.6472 0.6472 0.2219 0.1681
free energy = -0.179070228612E+04 energy without entropy= -0.179076835871E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 19) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3926664E-03 (-0.1260757E-03)
number of electron 1152.0000045 magnetization
augmentation part 77.2129197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
6.3958 2.3869 2.3869 1.4314 1.4314 1.7548 0.9552 0.9552 0.9664 0.7882
0.7882 0.6506 0.6506 0.6802 0.4045 0.3015 0.2181 0.2181
free energy = -0.179070189346E+04 energy without entropy= -0.179076924944E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 20) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1386314E-02 (-0.7873390E-04)
number of electron 1152.0000045 magnetization
augmentation part 77.2126877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
3.4995 2.2411 2.2411 2.1008 1.1899 1.1994 1.1994 0.9910 0.9910 0.7952
0.7952 0.8900 0.7839 0.6756 0.6756 0.4045 0.4804 0.4820 0.4820
free energy = -0.179070050714E+04 energy without entropy= -0.179077060207E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 21) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.4891340E-02 (-0.1088814E-02)
number of electron 1152.0000045 magnetization
augmentation part 77.2126787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.5020 2.5020 2.3382 2.3382 1.9569 0.7719 0.7719 1.0147 1.0147 0.9293
0.9293 0.9196 0.7837 0.7837 0.7351 0.4045 0.6142 0.6142 0.4768 0.4768
free energy = -0.179069561580E+04 energy without entropy= -0.179078746173E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 22) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2144569E-03 (-0.1398330E-02)
number of electron 1152.0000045 magnetization
augmentation part 77.2110318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.8736 2.8736 2.3763 2.3763 2.0875 1.0508 1.0508 0.7632 0.7632 0.9615
0.9615 0.9182 0.6959 0.6959 0.6749 0.6625 0.6625 0.4045 0.4835 0.4718
0.4718
free energy = -0.179069583026E+04 energy without entropy= -0.179079394388E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 23) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.4959428E-03 (-0.1337428E-03)
number of electron 1152.0000045 magnetization
augmentation part 77.2110704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
3.1059 3.1059 2.3820 2.2040 2.2040 0.7569 0.7569 0.9774 0.9774 0.9934
0.9934 0.7643 0.7643 0.8533 0.8533 0.7606 0.7606 0.5356 0.5356 0.4045
0.5022 0.5022
free energy = -0.179069632620E+04 energy without entropy= -0.179079227857E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 24) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.3190636E-03 (-0.9181551E-05)
number of electron 1152.0000045 magnetization
augmentation part 77.2110644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
3.0706 3.0706 2.4727 2.4727 2.2127 1.2828 1.2828 0.7946 0.7946 0.9650
0.9650 0.9321 0.8801 0.8801 0.7320 0.7320 0.7565 0.7565 0.5264 0.5264
0.4045 0.5132 0.5132
free energy = -0.179069600714E+04 energy without entropy= -0.179079453664E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 25) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.6447697E-03 (-0.8358210E-04)
number of electron 1152.0000045 magnetization
augmentation part 77.2107999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
3.0809 3.0809 2.4448 2.4448 2.2197 1.3540 1.3540 0.7948 0.7948 0.9063
0.9063 0.9281 0.8918 0.8918 0.7686 0.7686 0.7179 0.7179 0.5269 0.5269
0.4045 0.5102 0.5102 0.0840
free energy = -0.179069536237E+04 energy without entropy= -0.179079877605E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 26) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5306625E-04 (-0.5713035E-04)
number of electron 1152.0000045 magnetization
augmentation part 77.2106633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
3.0420 3.0420 2.4330 2.4330 2.1995 1.3485 1.3485 0.7990 0.7990 0.9170
0.9170 0.9338 0.8299 0.8299 0.8458 0.8458 0.6897 0.6897 0.5295 0.5295
0.4045 0.5251 0.5251 0.1509 0.1509
free energy = -0.179069541544E+04 energy without entropy= -0.179079881370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 27) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1150834E-03 (-0.1016638E-05)
number of electron 1152.0000045 magnetization
augmentation part 77.2106530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
3.1802 3.1802 2.4423 2.4423 2.2821 1.3297 1.3297 0.7910 0.7910 1.0073
1.0073 0.9436 0.8426 0.8426 0.7909 0.7909 0.7051 0.6086 0.4045 0.5802
0.5802 0.4935 0.4935 0.4569 0.4569 0.2779
free energy = -0.179069530035E+04 energy without entropy= -0.179079941735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 28) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3366158E-03 (-0.2443597E-04)
number of electron 1152.0000045 magnetization
augmentation part 77.2107505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
2.8126 2.8126 2.7849 2.7849 2.0751 0.7964 0.7964 1.3332 1.3332 1.3047
1.3047 0.7032 0.7032 0.9195 0.8341 0.8341 0.7979 0.7979 0.6856 0.6856
0.5432 0.5432 0.4045 0.4945 0.4435 0.4435 0.3092
free energy = -0.179069563697E+04 energy without entropy= -0.179079652079E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 29) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.7722743E-03 (-0.4756460E-04)
number of electron 1152.0000045 magnetization
augmentation part 77.2106068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
3.5818 2.6605 2.6605 2.8533 1.9502 1.4532 1.4532 0.7969 0.7969 1.2918
1.2918 0.8037 0.8037 0.9655 0.8591 0.8591 0.8299 0.8299 0.3191 0.6765
0.6765 0.5164 0.5164 0.4045 0.5021 0.5021 0.3680 0.3680
free energy = -0.179069486469E+04 energy without entropy= -0.179080023920E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 30) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.3470244E-03 (-0.3395722E-04)
number of electron 1152.0000045 magnetization
augmentation part 77.2104500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
3.5873 2.6586 2.6586 2.8544 1.9556 1.4480 1.4480 0.7969 0.7969 1.2947
1.2947 0.8033 0.8033 0.9656 0.8594 0.8594 0.8297 0.8297 0.6763 0.6763
0.5161 0.5161 0.4045 0.5032 0.5032 0.3188 0.3703 0.3703 0.0116
free energy = -0.179069451767E+04 energy without entropy= -0.179080147175E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 31) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.3312889E-04 (-0.7970142E-05)
number of electron 1152.0000045 magnetization
augmentation part 77.2104277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
3.6342 2.6580 2.6580 2.8082 1.9639 1.5144 1.5144 0.7973 0.7973 1.2398
1.2398 0.8060 0.8060 0.9823 0.8601 0.8601 0.8305 0.8305 0.6743 0.6743
0.5148 0.5148 0.4045 0.5003 0.5003 0.3146 0.3591 0.3591 0.1951 0.1957
free energy = -0.179069455080E+04 energy without entropy= -0.179080118438E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 32) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.9324605E-05 (-0.4469667E-06)
number of electron 1152.0000045 magnetization
augmentation part 77.2104277 magnetization
free energy = -0.179069456012E+04 energy without entropy= -0.179080120584E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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16 -86.4588 17 -86.8986 18 -86.5215 19 -86.9682 20 -86.9711
21 -86.5091 22 -86.8582 23 -86.9973 24 -86.9783 25 -87.1974
26 -86.4818 27 -87.1441 28 -86.9740 29 -86.4026 30 -86.9837
31 -87.1179 32 -87.1441 33 -86.9621 34 -87.0736 35 -86.6806
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181 -73.1627 182 -73.1422 183 -73.1231 184 -73.0916 185 -72.7299
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191 -72.5920 192 -72.7505 193 -72.7195 194 -72.8281 195 -72.8858
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206 -49.9591 207 -50.0640 208 -50.1395 209 -50.2352 210 -50.5615
211 -50.2945 212 -49.9166 213 -50.1549 214 -50.0641 215 -50.0028
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221 -34.4729 222 -35.1670 223 -34.5743 224 -34.1981 225 -34.4498
226 -34.3314 227 -34.2872 228 -34.3791 229 -34.4273 230 -34.3317
231 -34.4151 232 -34.4135 233 -34.5209 234 -35.0847 235 -34.6400
236 -34.2647 237 -34.5429 238 -34.4057 239 -34.3058 240 -34.5993
E-fermi : 1.0847 XC(G=0): -8.8746 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
18.823 26.264 0.001 0.000 0.001 0.001 0.000 0.002
26.264 36.652 0.001 0.000 0.002 0.001 0.001 0.003
0.001 0.001 4.226 0.000 0.000 7.878 0.000 0.000
0.000 0.000 0.000 4.226 0.000 0.000 7.879 0.001
0.001 0.002 0.000 0.000 4.226 0.000 0.001 7.878
0.001 0.001 7.878 0.000 0.000 14.698 0.001 0.000
0.000 0.001 0.000 7.879 0.001 0.001 14.699 0.001
0.002 0.003 0.000 0.001 7.878 0.000 0.001 14.698
total augmentation occupancy for first ion, spin component: 1
13.544 -7.192 0.093 -0.013 0.102 -0.035 0.006 -0.039
-7.192 3.952 -0.065 0.008 -0.074 0.022 -0.004 0.026
0.093 -0.065 6.108 0.138 -0.107 -2.013 -0.053 0.042
-0.013 0.008 0.138 6.458 -0.055 -0.053 -2.154 0.015
0.102 -0.074 -0.107 -0.055 6.038 0.042 0.015 -1.988
-0.035 0.022 -2.013 -0.053 0.042 0.684 0.021 -0.016
0.006 -0.004 -0.053 -2.154 0.015 0.021 0.739 -0.005
-0.039 0.026 0.042 0.015 -1.988 -0.016 -0.005 0.675
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14167.13853-13986.44475-12783.14942 116.41002 126.76694 -127.68853
Hartree 8750.84146 8927.81725 8861.73538 52.08952 56.61546 -48.51256
E(xc) -5286.36650 -5285.65228 -5284.74836 0.49736 0.12428 -0.24531
Local -11385.16405-11744.34938-12720.30621 -154.59224 -177.70627 166.44845
n-local -1043.81827 -1054.77191 -985.35322 -3.50978 3.42685 -0.58613
augment 555.32124 556.67990 541.12457 -0.19911 -0.28426 0.80773
Kinetic 21079.36208 21081.02179 20793.02563 -8.31110 -7.40190 14.53834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 40.2369913 31.5001816 -40.4720562 2.3846660 1.5410942 4.7619782
in kB 21.6800073 16.9725455 -21.8066621 1.2848768 0.8303537 2.5657913
external PRESSURE = 5.6152969 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.111E+02 0.488E+01 0.315E+02 0.639E-12 0.727E-12 -.419E-12 0.110E+02 -.495E+01 -.316E+02 0.737E-01 0.110E-01 0.610E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47610 1.41310 0.06810 0.003021 0.014243 -0.000416
3.92881 0.83364 5.40661 0.029761 -0.009469 0.064010
0.95327 3.88111 1.80962 0.114339 0.070666 -0.030464
3.36084 3.42652 3.58775 0.064536 0.062940 -0.107949
1.54610 1.39101 7.18077 -0.014943 -0.019143 -0.075408
3.87966 0.91639 12.64856 0.034618 -0.017532 -0.097519
0.90279 3.73239 9.05198 -0.014781 0.017987 -0.010428
3.24755 3.32132 10.95160 -0.003620 0.110979 0.164906
1.50489 6.21743 0.00885 -0.050677 0.044263 -0.088601
3.81631 5.74560 5.48305 0.099665 -0.022601 -0.033133
0.96568 8.64332 1.71578 0.036703 0.031595 -0.129052
3.18100 8.10983 3.61937 0.054470 -0.020883 -0.008723
1.42572 6.20749 7.31502 0.010901 0.049349 0.202164
3.86722 5.68359 12.62344 -0.063386 -0.058553 -0.055558
0.92666 8.71088 9.10424 -0.052576 0.159764 0.092511
3.34144 8.26547 10.81021 -0.092031 0.005136 -0.002525
1.60800 11.02752 -0.00866 0.070837 -0.096476 0.135209
3.80371 10.48206 5.38927 -0.135043 -0.103930 -0.019090
0.87924 13.39855 1.85483 -0.095960 0.079479 -0.022718
3.22648 12.85623 3.63546 -0.029959 0.238845 0.173682
1.53032 10.95241 7.25465 0.023313 -0.062967 0.045112
3.94079 10.62130 12.54500 0.096620 -0.212111 -0.004498
0.89905 13.36569 8.98495 -0.083819 0.065415 0.011968
3.30891 12.95945 10.78267 0.070821 0.000797 -0.017054
6.24945 1.34453 0.10849 0.121463 0.012553 -0.056829
8.64568 1.23030 5.57776 0.129266 0.301703 0.160924
5.73392 3.85089 1.81410 -0.084669 0.071682 -0.047610
8.13049 3.53410 3.62421 -0.017275 0.130935 -0.013576
6.10586 1.48984 7.36050 -0.144254 -0.021069 0.017313
8.60462 0.90163 12.63578 0.160313 0.032887 0.020121
5.56402 3.82070 9.10565 -0.083414 -0.071978 -0.014541
8.03179 3.41487 10.91837 -0.068859 -0.060533 0.138389
6.25730 6.21397 0.00228 -0.027402 0.080132 -0.039387
8.71242 5.83554 5.52760 0.032375 0.018410 0.086948
5.62534 8.52824 1.83635 0.031731 -0.011795 -0.031734
8.22654 8.14292 3.73498 0.050847 0.020320 0.043594
6.24048 6.25279 7.26164 -0.001036 -0.059399 0.215408
8.63425 5.82986 12.61482 0.002159 0.045495 -0.110812
5.69350 8.72717 9.07024 -0.093292 0.021312 0.147898
8.07586 8.19806 10.83955 -0.060827 -0.052852 0.038807
6.26640 10.94833 0.00980 0.016185 -0.211952 0.030184
8.72505 10.56736 5.46454 -0.173238 -0.003938 -0.013785
5.56316 13.26971 1.78335 -0.024850 -0.006613 0.022527
7.89919 12.73169 3.51583 0.099299 0.003029 -0.257738
6.36380 11.01376 7.21288 -0.064016 -0.035409 0.109967
8.66270 10.57103 12.62248 -0.130966 -0.150737 -0.091671
5.67346 13.37316 8.99466 0.055693 0.136282 0.024451
8.03337 12.94955 10.81362 -0.173568 -0.054560 0.066456
10.92793 1.32385 0.01301 -0.053908 0.051811 -0.179053
13.54260 1.15206 5.36493 0.029306 0.106300 0.054163
10.51136 3.97440 1.77525 0.017159 0.023030 -0.194834
12.92515 3.48822 3.52650 0.038260 0.013737 0.026806
11.05039 1.50194 7.35772 0.005472 0.185018 0.354312
13.42581 0.84712 12.69658 -0.075006 -0.044360 0.011070
10.46719 3.86013 9.19713 0.024887 0.055880 -0.035262
12.87891 3.23775 10.90426 -0.021869 0.046088 0.294508
11.06867 6.32587 -0.01696 0.024765 -0.126210 0.058831
13.42083 5.90219 5.42225 0.015442 0.096510 -0.159554
10.41054 8.65359 1.74130 0.104801 0.012732 0.075119
12.74716 8.36108 3.60320 0.052979 0.000494 -0.133524
11.04882 6.17532 7.35449 0.060429 -0.074997 0.165425
13.48294 5.67590 12.60029 -0.080205 -0.127142 -0.188538
10.46294 8.65438 9.05221 -0.044386 0.104833 0.005389
12.94032 8.23692 10.77929 0.041860 -0.124080 -0.020509
11.04025 11.05711 14.34295 0.108314 -0.081549 0.006529
13.35163 10.63653 5.48112 -0.147808 0.005509 -0.235778
10.28552 13.33116 1.78850 0.080544 0.087950 -0.253202
12.90951 13.05519 3.67700 0.084751 0.008712 0.089405
11.05353 11.10916 7.26256 -0.130434 -0.096853 0.128273
13.50898 10.53554 12.64297 -0.019837 -0.125609 -0.142051
10.48609 13.43756 9.09209 -0.004914 0.022248 -0.043820
12.90543 12.88396 10.81708 0.050396 -0.021397 0.146087
1.44238 0.46544 1.38693 0.024278 -0.000266 0.028731
0.97536 2.87990 0.52929 0.005174 -0.006095 0.023275
3.38292 4.26756 4.99145 0.060240 -0.091714 0.062527
4.24031 4.15527 2.38712 0.089271 -0.069105 0.055313
1.81768 3.32495 3.06877 0.000442 0.073258 -0.024037
3.06556 1.44942 6.65067 -0.008823 -0.078142 -0.073244
0.69469 0.88673 5.88869 -0.158256 0.049732 -0.077229
1.38348 0.45456 8.49567 -0.028617 0.012448 0.074816
3.84194 1.86719 11.32594 0.010086 0.026395 0.026306
1.07126 2.86874 7.68459 0.054126 0.032126 0.102597
3.22331 4.19811 12.32451 -0.013064 0.155841 -0.111712
4.13048 4.07965 9.81641 0.078495 -0.102878 -0.060034
1.76782 3.17359 10.30589 -0.048082 0.018980 0.040257
2.99877 1.48510 13.88703 -0.042691 -0.018526 0.016307
0.58044 0.84293 13.22206 0.004704 -0.011357 0.046826
1.56342 5.30422 1.34449 0.001823 -0.134762 0.076874
3.71921 6.67808 4.16067 -0.029390 0.071653 -0.016851
0.88635 7.64974 0.42640 -0.022526 0.054667 0.076337
3.10902 9.06268 4.93405 0.048409 -0.000016 0.043041
4.11227 8.71116 2.43143 0.144742 -0.057795 0.036190
1.70703 7.92704 2.98856 -0.053253 0.114189 -0.126757
2.94926 6.27196 6.75493 -0.011945 -0.076138 0.048547
0.53193 5.71603 6.05116 -0.035706 0.071454 -0.087620
1.33052 5.24383 8.62734 -0.045400 -0.050298 -0.009645
0.97176 7.67026 7.84996 -0.015550 -0.184400 -0.137629
3.36698 9.15634 12.16856 -0.004031 0.006246 0.051228
4.16540 8.98709 9.57214 0.209625 -0.059904 -0.046408
1.77068 8.12734 10.36052 0.138451 -0.005209 0.022359
3.00006 6.40942 13.79638 -0.024091 -0.037288 -0.056643
0.59391 5.53489 13.23620 0.051640 0.027499 0.015683
1.78658 9.97161 1.21107 0.067401 -0.022314 -0.005948
3.70911 11.38088 4.03466 0.028821 -0.270962 -0.045744
0.98252 12.39946 0.58421 -0.023695 0.075313 0.002680
3.41537 13.71497 5.00954 -0.019489 0.053530 -0.127816
4.03408 13.40003 2.32163 0.094255 -0.037358 -0.049265
1.68014 12.85400 3.15942 0.034256 0.046105 0.053812
3.05007 11.13422 6.67898 -0.066767 -0.054280 -0.124754
1.58548 10.11551 8.65884 -0.033481 0.032477 -0.170890
3.91346 11.50982 11.18794 -0.047310 0.108648 -0.062765
0.97429 12.42906 7.66253 -0.086308 -0.101948 -0.060942
3.35704 13.85178 12.14203 0.001161 0.049505 -0.004174
4.16365 13.59132 9.54997 -0.042876 -0.164260 -0.029922
1.78477 12.84055 10.24493 -0.010699 -0.010182 -0.000064
3.06879 11.31020 13.72460 -0.094041 0.055587 0.081755
0.65317 10.46572 13.18308 0.034785 0.082391 0.040317
6.12380 0.37648 1.41956 0.014295 -0.021220 -0.005902
8.78815 2.20288 4.23306 0.146738 -0.023735 0.203774
5.73214 2.81224 0.56598 -0.062072 -0.025024 0.034865
7.98718 4.54158 4.88850 -0.193136 0.156264 0.047443
9.01476 4.13315 2.41778 -0.012083 0.109189 0.060731
6.63827 3.24427 3.03085 0.168971 0.044161 0.097047
5.43479 0.77034 6.05400 -0.073320 0.094108 0.051758
6.27945 0.43541 8.58920 -0.005492 0.042676 -0.033921
8.54333 1.95222 11.38986 -0.000836 0.020780 0.047231
5.22953 2.75948 7.92726 0.136362 -0.085737 -0.066628
8.04580 4.35764 12.25055 -0.018930 -0.048970 -0.061629
8.96737 4.07831 9.76749 -0.033517 0.064439 0.032532
6.55329 3.25705 10.26693 0.057157 0.036426 0.034612
7.79118 1.43225 13.95790 -0.220468 -0.064797 0.051455
5.39762 0.81750 13.21187 -0.049985 -0.058063 -0.014550
6.39146 5.24284 1.30001 0.011562 -0.207266 0.087427
9.03386 6.83219 4.29929 0.091090 0.086283 -0.140836
5.59511 7.61419 0.47049 0.033813 0.006067 0.174220
8.21392 9.08403 5.08258 0.099155 -0.094111 -0.089314
8.92540 8.74874 2.38152 -0.004990 -0.061978 0.122163
7.74557 6.45024 6.68797 -0.062468 0.015046 0.109656
5.35665 5.74067 6.00391 -0.093139 -0.018327 -0.108002
6.19604 5.18758 8.49349 -0.018263 0.004635 -0.052109
8.57628 6.70978 11.24641 0.042496 -0.086270 0.062664
5.68570 7.66793 7.82913 -0.032004 -0.102168 -0.043073
8.14878 9.09777 12.18006 0.090077 0.109391 0.090312
8.93758 8.76877 9.59496 0.113503 0.007151 -0.079909
6.53396 8.12855 10.33305 0.024973 0.049105 -0.087184
7.74958 6.49586 13.80279 -0.051012 -0.046122 0.018502
5.37734 5.49590 13.23213 -0.082027 -0.045798 0.004525
6.14806 9.98953 1.31917 0.080248 -0.084875 0.070687
8.53412 11.33615 4.04035 -0.100500 0.138566 0.120283
5.66504 12.39469 0.42513 -0.008664 0.196444 0.156817
8.69235 13.21785 2.15347 -0.013229 -0.296929 -0.232088
6.35792 12.55781 3.02634 0.019658 0.224725 0.106254
7.90589 11.25016 6.69627 -0.201162 -0.003069 -0.003305
6.39267 10.09411 8.57165 -0.061139 0.043047 -0.172073
8.57118 11.50391 11.30219 0.036781 0.068719 -0.063195
5.71506 12.43619 7.67055 -0.021967 -0.149864 -0.183828
7.95547 13.89296 12.12912 -0.045533 -0.023254 0.001330
8.97387 13.60512 9.66045 -0.002040 -0.055120 0.001403
6.54222 12.74999 10.21282 0.126527 -0.034106 0.015338
7.81089 11.09942 13.90638 0.098679 -0.059537 0.008992
5.46003 10.41582 13.08500 -0.080419 0.056528 -0.013812
10.66918 0.49887 1.40422 0.000539 -0.144528 0.085754
13.54572 2.06961 4.00245 -0.034187 0.062258 0.119803
12.92022 4.48380 4.81897 -0.048910 0.118880 0.050660
13.80284 4.09633 2.30683 0.132342 0.023527 -0.091584
11.41542 3.31338 2.96863 0.023657 0.109630 -0.043147
10.15534 0.92312 6.14564 -0.236639 -0.111924 -0.105414
11.10325 0.47745 8.62755 0.017475 0.156379 0.057888
13.33706 1.75851 11.35063 -0.010621 0.032073 0.014212
10.34866 2.87446 7.92778 0.093590 -0.132964 -0.028963
12.96512 4.15357 12.25382 -0.009939 0.050402 -0.095691
13.74809 3.73130 9.60711 0.025092 -0.093643 -0.076451
11.33579 3.22157 10.40523 0.059285 0.028307 0.055269
12.50927 1.32187 13.95179 0.026216 -0.129429 0.050061
10.14621 0.66048 13.09415 -0.168388 0.020365 0.047831
11.04059 5.46972 1.36712 0.035309 -0.049273 -0.004808
13.40099 6.99382 4.22511 0.054130 0.090427 0.015534
10.50323 7.79798 0.36163 -0.074852 0.053511 0.019646
12.47895 9.39196 4.84819 0.050304 0.010636 0.019426
11.31255 7.98728 2.91532 0.109679 0.080559 0.075167
12.51203 6.36591 6.68736 -0.074213 -0.056374 0.073865
10.10091 5.42952 6.26422 0.003203 0.064884 -0.035052
11.14207 5.26220 8.70534 -0.048714 -0.050067 0.025095
10.49368 7.63007 7.78975 -0.035316 -0.023080 -0.078076
13.04988 9.04602 12.19152 -0.054731 -0.028397 0.047432
13.76662 8.96960 9.55368 0.028695 -0.073356 0.043622
11.37642 8.17949 10.30020 0.076590 -0.046642 0.105611
12.57132 6.37250 13.76851 0.052657 -0.069306 -0.069731
10.16210 5.70985 13.15261 -0.187583 0.029524 -0.090416
10.88360 10.15230 1.31416 -0.001711 -0.233071 0.012124
13.63025 11.72202 4.29430 0.020109 -0.019113 0.084020
10.51927 12.52077 0.38146 0.201420 0.121796 -0.047106
12.89549 14.12103 4.91015 -0.115221 -0.032839 -0.090846
13.71949 13.55183 2.34418 -0.054896 0.004343 0.014840
12.57739 11.30345 6.75935 0.043311 -0.081051 -0.054916
10.25954 10.55670 5.95229 -0.063643 0.147405 -0.025296
10.96232 10.09399 8.52151 0.024108 0.094801 -0.102441
13.41770 11.42082 11.28315 0.000572 -0.021719 -0.057539
10.45110 12.52558 7.74963 -0.017857 -0.063352 0.021635
12.99953 13.75523 12.18436 -0.005764 -0.009875 0.005811
13.75949 13.46038 9.55611 0.014919 -0.061659 0.037381
11.37045 12.80177 10.29526 -0.034331 -0.058024 0.026768
12.59526 11.08191 13.87774 0.106462 -0.010746 -0.023611
10.20911 10.46940 13.08396 0.078337 0.017679 -0.006524
4.03070 1.75844 3.82961 0.012413 -0.070890 0.058486
4.04184 6.61660 11.06014 -0.081834 -0.006981 0.052993
0.57324 10.00805 5.99599 0.243682 0.147052 -0.073825
7.71674 2.14775 6.88735 0.113319 -0.191165 -0.221784
6.56333 7.67690 3.19046 -0.030717 -0.001660 -0.004915
8.28285 14.09298 4.62545 -0.039674 0.051073 -0.037776
5.50692 10.12149 5.85273 0.164988 0.040803 -0.066394
10.35924 3.04170 0.20952 0.093753 -0.105399 0.108190
12.67109 1.99554 6.74329 0.050958 -0.050347 -0.042917
13.71252 9.18907 2.26627 -0.051458 0.024282 0.158124
13.59890 6.55163 10.99586 -0.097106 0.019717 0.001926
11.23399 12.57892 3.17940 -0.076704 0.009321 -0.083692
3.58154 1.17325 3.01705 -0.009291 -0.079144 0.010699
3.68835 6.03608 10.19947 -0.024283 -0.009709 0.126320
0.47290 8.97127 6.33288 0.030206 0.051836 0.026475
7.55098 3.17965 6.54207 0.114965 -0.147197 -0.060891
6.73076 6.64435 2.83454 -0.191342 0.092742 0.004864
8.06867 0.35673 3.75130 -0.133489 0.229452 -0.239535
5.48450 9.06356 6.15706 0.178875 0.061842 -0.049591
10.83109 3.59052 13.76471 0.032275 0.052112 0.045785
12.50078 3.03385 6.42278 0.160993 0.027887 0.051877
13.89574 10.22269 2.60101 -0.141890 0.017736 -0.019727
13.15419 5.96138 10.18167 0.012272 -0.057748 0.112334
11.34302 11.51972 2.88894 -0.144858 0.087690 0.030439
5.11401 1.77650 3.64025 -0.048886 0.081875 -0.089360
5.12938 6.70338 10.94466 -0.005679 0.011957 -0.076248
1.13676 9.96884 5.05419 0.033491 -0.019761 0.088748
8.30843 2.20562 7.80708 0.092031 -0.024226 -0.080035
5.92096 7.58626 4.07102 -0.095753 -0.052453 0.036013
9.37580 13.92450 4.48756 0.023289 0.041759 0.058496
6.08094 10.17839 4.92035 0.075008 -0.002283 0.014719
9.27602 3.06900 0.02983 -0.016533 -0.082331 -0.133364
13.30290 2.03469 7.63431 0.143448 0.084459 0.017457
13.08699 9.25553 1.36811 -0.017311 0.065488 0.017295
0.30498 6.57758 10.81876 -0.100155 0.070842 -0.099797
10.66053 12.55356 4.11091 -0.114742 0.003805 0.038904
-----------------------------------------------------------------------------------
total drift: -0.028253 -0.063459 -0.008238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.6945601223 eV
energy without entropy= -1790.8012058401 energy(sigma->0) = -1790.73010869
d Force = 0.1303323E+00[ 0.673E-01, 0.193E+00] d Energy = 0.1112380E+00 0.191E-01
d Force = 0.5786354E+01[ 0.610E+01, 0.548E+01] d Ewald = 0.5788201E+01-0.185E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.111238 1 .order -0.130332 -0.193391 -0.067273
(g-gl).g = 0.403E+00 g.g = 0.418E+00 gl.gl = 0.465E+00
g(Force) = 0.418E+00 g(Stress)= 0.000E+00 ortho =-0.492E-02
gamma = 0.86841
trial = 0.46734
opt step = 0.71663 (harmonic = 0.71663) maximal distance =0.04357792
next E = -1790.731597 (d E = -0.14827)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1928267E-01 (-0.2338285E+01)
number of electron 1152.0000036 magnetization
augmentation part 77.1999464 magnetization
free energy = -0.179067526813E+04 energy without entropy= -0.179078289165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4419581E-01 (-0.5208013E-01)
number of electron 1152.0000037 magnetization
augmentation part 77.2161131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
0.7988
free energy = -0.179071946394E+04 energy without entropy= -0.179082912157E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3297678E-02 (-0.5885785E-02)
number of electron 1152.0000036 magnetization
augmentation part 77.2071117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
0.8946 0.5281
free energy = -0.179071616626E+04 energy without entropy= -0.179082897430E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3416148E-02 (-0.2356033E-02)
number of electron 1152.0000036 magnetization
augmentation part 77.2088078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
2.0687 0.9488 0.3802
free energy = -0.179071275011E+04 energy without entropy= -0.179082576032E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1408753E-02 (-0.8108939E-03)
number of electron 1152.0000036 magnetization
augmentation part 77.2065625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
2.0904 0.9108 0.7343 0.3767
free energy = -0.179071134136E+04 energy without entropy= -0.179082719750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2540385E-04 (-0.3193323E-03)
number of electron 1152.0000036 magnetization
augmentation part 77.2063716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
2.1573 0.8583 0.8583 0.3795 0.4709
free energy = -0.179071136676E+04 energy without entropy= -0.179082813821E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1076626E-03 (-0.4139199E-04)
number of electron 1152.0000036 magnetization
augmentation part 77.2067313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
2.2526 1.0027 1.0027 0.3773 0.7160 0.7160
free energy = -0.179071125910E+04 energy without entropy= -0.179082859720E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1235094E-03 (-0.1173046E-04)
number of electron 1152.0000036 magnetization
augmentation part 77.2067612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.5032 1.5055 1.2535 0.3778 0.7728 0.7728 0.6522
free energy = -0.179071113559E+04 energy without entropy= -0.179082941746E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1264001E-03 (-0.2170503E-04)
number of electron 1152.0000036 magnetization
augmentation part 77.2069897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.5798 1.9279 1.0412 1.0412 1.0114 0.3777 0.7043 0.7043
free energy = -0.179071100919E+04 energy without entropy= -0.179083080627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.5302079E-04 (-0.2974095E-04)
number of electron 1152.0000036 magnetization
augmentation part 77.2070018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.6040 2.0908 1.1963 1.1963 0.3777 0.7312 0.7312 0.7813 0.6499
free energy = -0.179071095617E+04 energy without entropy= -0.179083193692E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1745409E-04 (-0.1523261E-04)
number of electron 1152.0000036 magnetization
augmentation part 77.2069056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.4369 2.4369 1.1333 1.1333 0.8590 0.8590 0.3777 0.8175 0.6872 0.6872
free energy = -0.179071093871E+04 energy without entropy= -0.179083259901E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.7971554E-05 (-0.2551252E-05)
number of electron 1152.0000036 magnetization
augmentation part 77.2069056 magnetization
free energy = -0.179071093074E+04 energy without entropy= -0.179083278899E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -86.9865 2 -86.5050 3 -86.9183 4 -86.5805 5 -86.9726
6 -87.0583 7 -87.2843 8 -87.0428 9 -86.6919 10 -87.1533
11 -86.4192 12 -86.9485 13 -87.2745 14 -86.4396 15 -86.8839
16 -86.3822 17 -86.9090 18 -86.5439 19 -86.9809 20 -86.9778
21 -86.5176 22 -86.8477 23 -87.0143 24 -86.9979 25 -87.2017
26 -86.5085 27 -87.1401 28 -86.9955 29 -86.4375 30 -86.9910
31 -87.1209 32 -87.1425 33 -86.9213 34 -87.0804 35 -86.6766
36 -86.6383 37 -87.2742 38 -87.0613 39 -87.0484 40 -86.9813
41 -86.9768 42 -87.0661 43 -87.2059 44 -86.8132 45 -86.6988
46 -86.9762 47 -86.8838 48 -86.9902 49 -86.4152 50 -86.5229
51 -86.5185 52 -86.9778 53 -86.4712 54 -86.9303 55 -87.0244
56 -87.0792 57 -86.9958 58 -87.2225 59 -87.0449 60 -86.5724
61 -87.1902 62 -86.4708 63 -87.0213 64 -86.4248 65 -86.9669
66 -86.4328 67 -86.5442 68 -86.4327 69 -87.0213 70 -86.9253
71 -87.0041 72 -86.9413 73 -72.9381 74 -72.9221 75 -72.9691
76 -72.8445 77 -72.8595 78 -72.8236 79 -72.8014 80 -72.9605
81 -73.0427 82 -73.1155 83 -72.7788 84 -73.0447 85 -73.1514
86 -72.9850 87 -72.9309 88 -72.7461 89 -73.0658 90 -72.6992
91 -72.8608 92 -72.8560 93 -72.8765 94 -73.1789 95 -73.1892
96 -73.1809 97 -73.1045 98 -72.7149 99 -72.7214 100 -72.8616
101 -72.7021 102 -72.6693 103 -72.6534 104 -72.9333 105 -72.9868
106 -72.7986 107 -73.0899 108 -72.9711 109 -72.8054 110 -72.7324
111 -72.8796 112 -72.8467 113 -72.9619 114 -72.9246 115 -72.9645
116 -72.8674 117 -72.8939 118 -73.1800 119 -72.8476 120 -73.1077
121 -73.1047 122 -72.8846 123 -73.1713 124 -72.7431 125 -72.7797
126 -72.9994 127 -72.8133 128 -73.0249 129 -73.0538 130 -73.0928
131 -73.0298 132 -73.0238 133 -73.0441 134 -72.8395 135 -72.7967
136 -72.9432 137 -73.0089 138 -73.1333 139 -73.1496 140 -73.2296
141 -72.9864 142 -73.1832 143 -72.9107 144 -72.9776 145 -73.0227
146 -72.9902 147 -72.7925 148 -72.8814 149 -73.1629 150 -73.0286
151 -72.6780 152 -73.1559 153 -73.0052 154 -72.9022 155 -72.9572
156 -72.8984 157 -72.9341 158 -73.0334 159 -72.8890 160 -72.9466
161 -72.8623 162 -72.7175 163 -72.8118 164 -73.1085 165 -72.9370
166 -72.8963 167 -72.8331 168 -72.9068 169 -72.9304 170 -72.8269
171 -72.7798 172 -73.1972 173 -73.0503 174 -72.8087 175 -72.6111
176 -72.7462 177 -72.9903 178 -73.0384 179 -72.6757 180 -72.8033
181 -73.1773 182 -73.1473 183 -73.1260 184 -73.0816 185 -72.7216
186 -72.6975 187 -72.8711 188 -72.8725 189 -73.0243 190 -73.0655
191 -72.6265 192 -72.7749 193 -72.7472 194 -72.8341 195 -72.9436
196 -73.1010 197 -73.0044 198 -72.8084 199 -72.9575 200 -72.8174
201 -72.9480 202 -72.9411 203 -72.9965 204 -72.9759 205 -50.0852
206 -49.8489 207 -50.1014 208 -50.1904 209 -50.2399 210 -50.5385
211 -50.3101 212 -49.9342 213 -50.1820 214 -50.1019 215 -49.9438
216 -50.2162 217 -34.3734 218 -34.2079 219 -34.4177 220 -34.4536
221 -34.4695 222 -35.1365 223 -34.5998 224 -34.1884 225 -34.4783
226 -34.3586 227 -34.2271 228 -34.4319 229 -34.4139 230 -34.2576
231 -34.4369 232 -34.4564 233 -34.5084 234 -35.0713 235 -34.6382
236 -34.2622 237 -34.5599 238 -34.4228 239 -34.2529 240 -34.6394
E-fermi : 1.0581 XC(G=0): -8.8752 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7469 2.00000
2 -18.6008 2.00000
3 -18.5680 2.00000
4 -18.5217 2.00000
5 -18.5050 2.00000
6 -18.4687 2.00000
7 -18.4495 2.00000
8 -18.3984 2.00000
9 -18.3841 2.00000
10 -18.3718 2.00000
11 -18.3505 2.00000
12 -18.3338 2.00000
13 -18.3128 2.00000
14 -18.2682 2.00000
15 -18.2441 2.00000
16 -18.2224 2.00000
17 -18.2106 2.00000
18 -18.1708 2.00000
19 -18.1574 2.00000
20 -18.1029 2.00000
21 -18.0755 2.00000
22 -18.0682 2.00000
23 -18.0524 2.00000
24 -18.0341 2.00000
25 -17.9992 2.00000
26 -17.9896 2.00000
27 -17.9687 2.00000
28 -17.8702 2.00000
29 -17.8636 2.00000
30 -17.8290 2.00000
31 -17.8154 2.00000
32 -17.8018 2.00000
33 -17.7856 2.00000
34 -17.7492 2.00000
35 -17.7193 2.00000
36 -17.6951 2.00000
37 -17.6600 2.00000
38 -17.6089 2.00000
39 -17.5663 2.00000
40 -17.5332 2.00000
41 -17.5294 2.00000
42 -17.4954 2.00000
43 -17.4735 2.00000
44 -17.4595 2.00000
45 -17.4133 2.00000
46 -17.3654 2.00000
47 -17.3582 2.00000
48 -17.3388 2.00000
49 -17.3155 2.00000
50 -17.2853 2.00000
51 -17.2788 2.00000
52 -17.2474 2.00000
53 -17.2292 2.00000
54 -17.1961 2.00000
55 -17.1889 2.00000
56 -17.1771 2.00000
57 -17.1543 2.00000
58 -17.1470 2.00000
59 -17.1221 2.00000
60 -17.1093 2.00000
61 -17.1028 2.00000
62 -17.0750 2.00000
63 -17.0707 2.00000
64 -17.0248 2.00000
65 -16.9999 2.00000
66 -16.9548 2.00000
67 -16.9375 2.00000
68 -16.9245 2.00000
69 -16.9015 2.00000
70 -16.8935 2.00000
71 -16.8882 2.00000
72 -16.8798 2.00000
73 -16.8723 2.00000
74 -16.8553 2.00000
75 -16.8474 2.00000
76 -16.8209 2.00000
77 -16.8044 2.00000
78 -16.8010 2.00000
79 -16.7925 2.00000
80 -16.7795 2.00000
81 -16.7686 2.00000
82 -16.7619 2.00000
83 -16.7578 2.00000
84 -16.7545 2.00000
85 -16.7477 2.00000
86 -16.7385 2.00000
87 -16.7342 2.00000
88 -16.7294 2.00000
89 -16.7226 2.00000
90 -16.7189 2.00000
91 -16.7135 2.00000
92 -16.7051 2.00000
93 -16.7016 2.00000
94 -16.6922 2.00000
95 -16.6775 2.00000
96 -16.6737 2.00000
97 -16.6719 2.00000
98 -16.6593 2.00000
99 -16.6500 2.00000
100 -16.6457 2.00000
101 -16.6403 2.00000
102 -16.6328 2.00000
103 -16.6221 2.00000
104 -16.6190 2.00000
105 -16.6135 2.00000
106 -16.6082 2.00000
107 -16.6013 2.00000
108 -16.5914 2.00000
109 -16.5847 2.00000
110 -16.5809 2.00000
111 -16.5758 2.00000
112 -16.5744 2.00000
113 -16.5670 2.00000
114 -16.5612 2.00000
115 -16.5575 2.00000
116 -16.5447 2.00000
117 -16.5398 2.00000
118 -16.5355 2.00000
119 -16.5260 2.00000
120 -16.5251 2.00000
121 -16.5123 2.00000
122 -16.5088 2.00000
123 -16.5042 2.00000
124 -16.4922 2.00000
125 -16.4799 2.00000
126 -16.4588 2.00000
127 -16.4511 2.00000
128 -16.4392 2.00000
129 -16.4225 2.00000
130 -16.4070 2.00000
131 -16.4016 2.00000
132 -16.3512 2.00000
133 -10.6518 2.00000
134 -9.9620 2.00000
135 -9.8698 2.00000
136 -9.8223 2.00000
137 -9.7747 2.00000
138 -9.7425 2.00000
139 -9.6809 2.00000
140 -9.6692 2.00000
141 -9.6453 2.00000
142 -9.5760 2.00000
143 -9.5579 2.00000
144 -9.5501 2.00000
145 -8.3815 2.00000
146 -8.0179 2.00000
147 -7.9954 2.00000
148 -7.9320 2.00000
149 -7.8268 2.00000
150 -7.7837 2.00000
151 -7.6944 2.00000
152 -7.6858 2.00000
153 -7.5976 2.00000
154 -7.5673 2.00000
155 -7.5483 2.00000
156 -7.5127 2.00000
157 -7.4746 2.00000
158 -7.4600 2.00000
159 -7.3997 2.00000
160 -7.3705 2.00000
161 -7.3099 2.00000
162 -7.2747 2.00000
163 -7.2175 2.00000
164 -7.1494 2.00000
165 -7.1083 2.00000
166 -7.0932 2.00000
167 -7.0644 2.00000
168 -7.0084 2.00000
169 -6.9965 2.00000
170 -6.9684 2.00000
171 -6.8948 2.00000
172 -6.8287 2.00000
173 -6.7777 2.00000
174 -6.7177 2.00000
175 -6.6446 2.00000
176 -6.5250 2.00000
177 -6.5006 2.00000
178 -6.4677 2.00000
179 -6.4405 2.00000
180 -6.3852 2.00000
181 -6.3617 2.00000
182 -6.2810 2.00000
183 -6.2279 2.00000
184 -6.1801 2.00000
185 -6.1047 2.00000
186 -5.9305 2.00000
187 -5.8855 2.00000
188 -5.8524 2.00000
189 -5.8326 2.00000
190 -5.8145 2.00000
191 -5.7971 2.00000
192 -5.7760 2.00000
193 -5.7531 2.00000
194 -5.7186 2.00000
195 -5.6953 2.00000
196 -5.6521 2.00000
197 -5.6289 2.00000
198 -5.6100 2.00000
199 -5.5847 2.00000
200 -5.5322 2.00000
201 -5.4988 2.00000
202 -5.3998 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
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Hartree 8751.13462 8925.68710 8861.25771 51.03193 57.25830 -48.12309
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Total 39.4942866 31.3426383 -41.5695677 2.0671758 0.7778386 5.1980326
in kB 21.2798321 16.8876599 -22.3980099 1.1138106 0.4191056 2.8007409
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.110E+02 0.330E+01 0.298E+02 0.739E-12 0.325E-12 0.711E-13 0.110E+02 -.332E+01 -.298E+02 0.588E-02 0.521E-02 -.767E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47715 1.41483 0.06889 -0.022422 -0.070556 -0.041205
3.93089 0.83380 5.40422 0.031539 0.020408 0.062665
0.95497 3.88175 1.80924 0.211212 0.102980 -0.058625
3.36157 3.42671 3.58797 0.214141 0.045779 -0.075116
1.54938 1.39259 7.18132 -0.081318 -0.068881 -0.111394
3.88144 0.91586 12.64664 0.011468 0.012972 0.010047
0.90147 3.73208 9.05120 -0.054481 0.037575 -0.008904
3.24304 3.32170 10.95445 0.056843 0.180978 0.199465
1.50512 6.21747 0.00798 -0.085746 0.021969 -0.202154
3.81801 5.74553 5.48314 0.110984 -0.055929 0.079787
0.96563 8.64412 1.71279 0.068943 -0.023664 -0.096320
3.17830 8.10677 3.61889 0.153646 0.016136 0.081044
1.42584 6.20600 7.31409 0.071401 0.184470 0.304545
3.86600 5.68384 12.62495 -0.022970 -0.027035 -0.172928
0.92669 8.71004 9.10630 -0.006570 0.204632 0.054793
3.34026 8.26766 10.81271 0.015850 -0.167620 -0.019256
1.61039 11.02824 -0.00801 0.057041 -0.125581 0.060294
3.80498 10.48313 5.38390 -0.180235 -0.170196 0.099754
0.88024 13.39858 1.85592 -0.133164 0.198744 -0.028234
3.22468 12.85328 3.63470 0.034734 0.461974 0.223432
1.52886 10.95155 7.25176 0.086767 -0.096576 0.126440
3.94053 10.62370 12.54147 0.174804 -0.299489 0.124467
0.89654 13.36393 8.98421 -0.038662 0.095065 -0.083412
3.30928 12.95954 10.78182 0.064385 -0.024360 -0.100766
6.24836 1.34479 0.11115 0.216390 -0.080174 -0.191919
8.64568 1.23320 5.57893 0.108351 0.234393 0.147055
5.73585 3.84745 1.81461 -0.131219 0.293681 -0.111436
8.12870 3.54085 3.62700 0.000141 0.169976 -0.048345
6.10232 1.48940 7.36489 -0.206130 0.001662 -0.087727
8.60256 0.89777 12.63458 0.180913 0.170326 0.078613
5.55989 3.82216 9.10726 -0.097649 -0.093484 0.051332
8.02900 3.41402 10.92037 -0.052565 0.028496 0.132189
6.25883 6.21336 0.00278 -0.086916 0.063717 -0.112012
8.71324 5.83874 5.53168 0.017543 0.010639 0.113967
5.62414 8.52822 1.84030 0.133787 -0.059068 -0.143786
8.22818 8.14066 3.73888 0.030812 0.014770 0.027586
6.23990 6.25328 7.26128 0.062463 0.010483 0.293462
8.63172 5.82974 12.61368 0.037688 0.032587 -0.096696
5.69224 8.72693 9.06996 -0.135726 -0.001650 0.296869
8.07619 8.19626 10.84117 -0.072117 -0.077921 0.006749
6.26588 10.94747 0.01055 0.066018 -0.297042 -0.010848
8.72768 10.56655 5.46541 -0.316717 -0.020374 -0.107913
5.56362 13.26989 1.78467 -0.099762 -0.090937 0.034423
7.89882 12.72920 3.51052 0.148303 0.089373 -0.208471
6.36406 11.01223 7.21291 -0.075844 -0.012991 0.065592
8.66549 10.57017 12.62200 -0.313115 -0.193977 -0.006152
5.67169 13.36900 8.99326 0.116121 0.204815 -0.015121
8.03150 12.94827 10.81504 -0.190447 -0.135477 -0.028445
10.92661 1.31996 0.01486 -0.142912 0.086618 -0.191212
13.54258 1.15505 5.36511 0.119214 0.127242 0.057067
10.51098 3.97400 1.77461 0.024227 0.004972 -0.204785
12.92497 3.49184 3.52371 0.161253 -0.026007 0.110877
11.05115 1.50113 7.36420 -0.010269 0.339752 0.284094
13.42272 0.84423 12.69835 -0.001709 -0.078366 0.069050
10.46757 3.86052 9.20365 -0.049366 0.091966 -0.129718
12.87688 3.23537 10.90469 -0.007572 0.039232 0.381312
11.07030 6.32674 -0.01766 -0.102886 -0.232583 -0.012575
13.42164 5.90563 5.42228 0.012348 0.068072 -0.161236
10.40820 8.65142 1.74041 0.151018 0.087142 0.041586
12.74636 8.36346 3.60215 0.144502 0.035340 -0.159951
11.04948 6.17141 7.35693 0.023337 -0.022786 0.182050
13.48301 5.67606 12.59857 -0.058863 -0.132612 -0.267152
10.46307 8.65397 9.05125 -0.139497 0.019032 0.078575
12.93986 8.23833 10.77985 0.101250 -0.211142 -0.009506
11.04260 11.05681 14.34295 0.073155 -0.127027 -0.036624
13.35164 10.63988 5.48345 -0.093937 -0.046297 -0.337518
10.28626 13.32691 1.78864 -0.086214 0.126713 -0.290612
12.90811 13.05829 3.67839 0.155716 0.007441 0.020265
11.05355 11.11049 7.26279 -0.221531 -0.099427 0.191754
13.51023 10.53374 12.64410 -0.053927 -0.141134 -0.181181
10.48436 13.43776 9.09323 0.049769 0.027083 0.036540
12.90568 12.88072 10.81634 0.029184 -0.042024 0.169958
1.44274 0.46728 1.38756 0.003316 -0.055833 0.057846
0.97847 2.88061 0.52704 -0.024557 0.094688 0.105549
3.38575 4.26605 4.99509 0.060366 -0.105672 0.031409
4.24259 4.15704 2.38831 0.115208 -0.075180 0.044558
1.82226 3.32667 3.06924 -0.147307 0.091093 -0.102372
3.06629 1.44771 6.65046 0.082035 -0.082635 -0.108532
0.69749 0.89065 5.88788 -0.236777 0.053647 -0.093533
1.38129 0.45492 8.49415 -0.054323 -0.060080 0.117232
3.84089 1.86855 11.32787 0.004581 0.036629 -0.017733
1.07525 2.86976 7.68265 0.028745 0.088450 0.144756
3.21865 4.19952 12.32651 -0.029469 0.101115 -0.110165
4.12891 4.08259 9.82209 0.083523 -0.135259 -0.087522
1.76644 3.17345 10.30440 -0.071478 0.000859 0.039903
2.99823 1.48183 13.88713 0.037187 -0.034507 -0.039280
0.57921 0.84371 13.22407 -0.051501 -0.014575 0.036326
1.56725 5.30636 1.34326 -0.040339 -0.231553 0.135199
3.71786 6.67549 4.16205 -0.044406 0.134984 -0.078333
0.88371 7.64923 0.42464 -0.034355 0.083014 0.113045
3.10805 9.06085 4.93610 0.062293 -0.005874 -0.020703
4.11349 8.70927 2.43405 0.053322 -0.046865 0.078645
1.70734 7.92383 2.98820 -0.174359 0.163541 -0.230080
2.95206 6.27203 6.75842 -0.007329 -0.105465 0.000699
0.53387 5.72026 6.05010 -0.098365 0.048273 -0.152262
1.32827 5.24473 8.62741 -0.069591 -0.105032 -0.000785
0.97225 7.67097 7.85118 -0.008682 -0.255045 -0.190626
3.36600 9.15774 12.17047 -0.014246 0.056959 0.081956
4.16502 8.98768 9.57603 0.271059 -0.010022 -0.113547
1.77229 8.12656 10.35941 0.103772 0.006633 0.047549
2.99815 6.41352 13.79411 -0.025477 -0.031196 -0.024845
0.59387 5.53367 13.23247 0.106348 0.063930 0.116322
1.79203 9.96930 1.20770 0.042290 -0.051312 0.043705
3.70691 11.37964 4.02981 0.050919 -0.342955 -0.049868
0.98771 12.39898 0.58760 -0.051127 0.072320 0.003817
3.42038 13.71561 5.01002 -0.064069 -0.090040 -0.222939
4.03043 13.39980 2.31886 0.147683 -0.068245 -0.046904
1.67833 12.85847 3.16287 0.008769 0.012826 0.068219
3.04789 11.13649 6.67352 -0.046738 -0.073197 -0.168358
1.58723 10.11539 8.65726 -0.059792 0.016240 -0.194781
3.91427 11.50861 11.18486 -0.065124 0.185415 -0.110258
0.97123 12.42711 7.65915 -0.100384 -0.049137 -0.020775
3.36118 13.85117 12.13985 -0.015281 0.032713 -0.007076
4.16316 13.59042 9.54529 -0.115228 -0.181822 0.041430
1.78447 12.83966 10.24198 0.030024 -0.006391 0.037844
3.06881 11.31152 13.72385 -0.044433 0.067594 0.038312
0.65343 10.46659 13.18370 0.079642 0.099166 0.082844
6.12505 0.37466 1.42034 0.015023 0.003739 -0.002917
8.79073 2.21468 4.24218 0.151962 -0.006695 0.207014
5.73346 2.81035 0.56622 -0.091804 0.022559 0.055335
7.97907 4.55082 4.88966 -0.187556 0.119092 0.017454
9.01502 4.13535 2.41731 -0.038399 0.084941 0.127276
6.63865 3.24519 3.03068 0.238623 0.001994 0.164041
5.43680 0.76957 6.05305 -0.029207 0.143299 0.124797
6.27768 0.43502 8.58947 -0.003665 -0.060046 0.032907
8.54163 1.95207 11.38962 0.010105 -0.043778 0.083274
5.21923 2.75710 7.93269 0.206246 -0.124360 -0.109453
8.04168 4.35738 12.25372 -0.027876 -0.101063 -0.109872
8.96682 4.08107 9.77018 -0.071977 0.036901 0.073244
6.55133 3.25589 10.26645 0.065053 0.040366 0.018483
7.79254 1.42999 13.95890 -0.286295 -0.078717 0.057658
5.39938 0.81644 13.21082 -0.044066 -0.040830 0.025944
6.39712 5.24218 1.29820 -0.022855 -0.352198 0.172443
9.03928 6.83125 4.30122 0.095546 0.095932 -0.149255
5.59367 7.61082 0.47449 0.035431 0.056078 0.224243
8.22027 9.07843 5.08802 0.111708 0.003012 -0.066419
8.92533 8.74812 2.38482 0.011927 -0.075167 0.115506
7.74851 6.45484 6.69365 -0.086797 0.000795 0.102846
5.36135 5.74431 6.00228 -0.192473 -0.043459 -0.185775
6.19317 5.18489 8.49122 -0.002303 0.034738 -0.081921
8.57513 6.70594 11.24390 0.043930 -0.059168 0.049866
5.68417 7.66833 7.83057 -0.021747 -0.158277 -0.095060
8.15073 9.09545 12.18104 0.117828 0.150926 0.114835
8.93555 8.76562 9.59464 0.204472 0.021289 -0.112702
6.53555 8.12912 10.33388 -0.030415 0.071030 -0.140148
7.74883 6.50028 13.79903 -0.076911 -0.035468 0.046959
5.37598 5.49390 13.23338 -0.043328 -0.026779 0.067732
6.14830 9.98825 1.31912 0.062105 -0.125851 0.118179
8.52719 11.33389 4.03938 -0.051331 0.054218 0.199201
5.66673 12.39031 0.42742 -0.056732 0.349206 0.243133
8.68612 13.20146 2.13998 0.126465 -0.284669 -0.228394
6.35468 12.55999 3.03353 -0.055145 0.244002 0.045768
7.90606 11.25104 6.69469 -0.199629 -0.011804 0.015112
6.39093 10.09358 8.57059 -0.042046 0.067185 -0.184493
8.57027 11.50182 11.30279 0.030518 0.137337 -0.106211
5.71321 12.43619 7.66644 -0.001075 -0.174428 -0.184341
7.95276 13.89236 12.12724 -0.074994 -0.054834 0.019056
8.97181 13.60429 9.66044 -0.004706 -0.053301 0.022764
6.54078 12.74416 10.21034 0.166265 -0.012217 0.032935
7.81019 11.09750 13.90780 0.175386 -0.076608 -0.061163
5.46204 10.41638 13.08457 -0.195640 0.069533 -0.068000
10.66352 0.49858 1.40684 -0.009000 -0.221997 0.129398
13.54768 2.07333 4.00282 -0.059357 0.075391 0.125796
12.92257 4.48684 4.81749 -0.056197 0.132093 0.043594
13.80646 4.09908 2.30756 0.119791 0.031607 -0.111669
11.41965 3.31288 2.96604 -0.098065 0.116101 -0.088617
10.15234 0.92360 6.15525 -0.258772 -0.122524 -0.132804
11.10477 0.47974 8.63172 0.004740 0.037825 0.144169
13.33364 1.75456 11.35396 -0.042944 0.109854 -0.044019
10.34772 2.87632 7.93156 0.118870 -0.172777 -0.032529
12.96512 4.15328 12.25332 -0.024707 0.003894 -0.120813
13.74436 3.72551 9.60644 0.099646 -0.093290 -0.132248
11.33201 3.21962 10.40845 0.139114 -0.014250 0.128711
12.50533 1.31438 13.95615 0.115463 -0.146828 0.002831
10.14383 0.65806 13.09549 -0.166709 0.004618 0.031064
11.04025 5.46908 1.36705 0.047430 -0.016450 -0.029853
13.40165 6.99828 4.22557 0.056766 0.093192 0.029724
10.50179 7.79795 0.35894 -0.073316 0.078239 0.071079
12.47672 9.39810 4.84241 0.074874 0.064176 0.082137
11.31617 7.98889 2.91346 0.006109 0.059725 0.018118
12.51023 6.36519 6.68698 -0.032337 -0.056908 0.052972
10.10005 5.42542 6.26762 0.002411 0.063648 -0.039090
11.14403 5.26136 8.70881 -0.046774 -0.067541 0.033847
10.49337 7.62749 7.79059 -0.019363 -0.040424 -0.097237
13.05025 9.04366 12.19456 -0.057962 -0.003732 0.056579
13.76858 8.97040 9.55697 0.006304 -0.024897 0.013580
11.37825 8.18085 10.29838 0.021374 -0.031012 0.099943
12.56956 6.37077 13.76585 0.084117 -0.044600 -0.049538
10.15913 5.70745 13.15196 -0.114825 0.070418 -0.008029
10.88264 10.15303 1.31343 -0.024565 -0.322036 0.064269
13.63372 11.72749 4.29668 -0.003017 -0.062575 0.129131
10.52341 12.51999 0.38008 0.215341 0.178451 -0.007278
12.89680 14.12364 4.91045 -0.141383 -0.022052 -0.070604
13.71835 13.55602 2.34370 -0.055139 -0.041847 0.044154
12.57686 11.30490 6.76067 0.060890 -0.072263 -0.042396
10.26085 10.55973 5.94913 0.036906 0.173888 0.034809
10.95756 10.09325 8.52184 0.062193 0.217015 -0.204543
13.41540 11.41736 11.28278 0.017043 -0.037992 -0.044507
10.44837 12.52796 7.75049 0.022445 -0.137812 -0.035923
13.00188 13.75073 12.18346 -0.003619 0.029341 0.039774
13.75683 13.45540 9.55385 0.033163 -0.040001 0.018045
11.37056 12.79780 10.29583 -0.102070 -0.018692 -0.034334
12.59688 11.08161 13.87879 0.118281 -0.015655 -0.027652
10.20775 10.46961 13.08506 0.206528 0.027148 0.033140
4.03281 1.75759 3.82726 -0.042259 -0.033020 0.086820
4.04284 6.61579 11.06021 -0.232894 0.030399 0.076645
0.57401 10.00239 5.99541 0.199378 0.348530 -0.197454
7.71444 2.15173 6.89264 0.094551 -0.267550 -0.257152
6.56335 7.67661 3.19531 -0.068295 -0.008746 0.039268
8.29801 14.10136 4.60634 -0.097955 0.057319 0.003170
5.50869 10.12070 5.84877 0.202059 0.143297 -0.124464
10.35893 3.03883 0.20916 0.115460 -0.058270 0.101239
12.67137 1.99836 6.74481 0.060500 -0.122601 -0.005106
13.71215 9.19294 2.26296 -0.064183 0.023374 0.141991
13.59960 6.55081 10.99187 -0.181576 0.030898 0.052912
11.23182 12.57951 3.18375 -0.074359 0.023034 -0.047441
3.58257 1.17127 3.01625 -0.016763 -0.077122 0.010371
3.68394 6.03635 10.19948 -0.013617 0.018802 0.163828
0.47621 8.96942 6.32721 0.013726 -0.106522 0.089390
7.55009 3.18217 6.54930 0.103698 -0.084116 -0.089553
6.72649 6.64273 2.84059 -0.185456 0.096692 -0.006488
8.08304 0.36239 3.73345 -0.150320 0.259420 -0.271463
5.49181 9.06443 6.14979 0.162006 -0.015491 -0.032890
10.83291 3.58896 13.76546 0.028341 0.031648 0.063292
12.50768 3.03653 6.42617 0.134095 0.071114 0.043508
13.89265 10.22768 2.59644 -0.134882 0.005630 -0.017070
13.15296 5.95954 10.17971 0.003520 -0.052537 0.103220
11.33808 11.52004 2.89859 -0.129233 0.045553 0.001700
5.11443 1.77584 3.63572 -0.011816 0.082546 -0.086970
5.12730 6.70092 10.94108 0.074741 0.019884 -0.080298
1.13759 9.96944 5.05200 0.003712 -0.022397 0.114372
8.30331 2.20822 7.81238 0.123339 -0.024561 -0.032518
5.91745 7.58598 4.07570 -0.048179 -0.037980 -0.003814
9.38863 13.93773 4.46489 0.073334 0.034527 0.069600
6.08395 10.18384 4.91519 0.045885 -0.004938 0.062960
9.27679 3.07165 0.02697 -0.027395 -0.094341 -0.132041
13.30447 2.03248 7.63587 0.135942 0.083877 0.006221
13.08475 9.25909 1.36429 0.017176 0.051860 0.055120
0.30344 6.57565 10.81393 -0.031984 0.073549 -0.106002
10.66201 12.55474 4.11818 -0.120744 0.022303 0.015707
-----------------------------------------------------------------------------------
total drift: -0.003366 -0.016410 -0.023594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.7109307431 eV
energy without entropy= -1790.8327889921 energy(sigma->0) = -1790.75155016
d Force = 0.1886644E-01[ 0.185E-02, 0.359E-01] d Energy = 0.1637062E-01 0.250E-02
d Force = 0.3336570E+01[ 0.342E+01, 0.325E+01] d Ewald = 0.3336897E+01-0.328E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1026894E-01 (-0.7818754E+01)
number of electron 1152.0000058 magnetization
augmentation part 77.1961910 magnetization
free energy = -0.179070066978E+04 energy without entropy= -0.179082175404E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1501393E+00 (-0.1708131E+00)
number of electron 1152.0000058 magnetization
augmentation part 77.2201231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
0.8372
free energy = -0.179085080912E+04 energy without entropy= -0.179096799633E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1120585E-01 (-0.5299255E-02)
number of electron 1152.0000058 magnetization
augmentation part 77.2066715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0291
1.0291 1.0291
free energy = -0.179083960327E+04 energy without entropy= -0.179095545225E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3505003E-02 (-0.5089629E-02)
number of electron 1152.0000058 magnetization
augmentation part 77.2082419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.0443 0.9625 0.3937
free energy = -0.179083609826E+04 energy without entropy= -0.179094572691E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5583262E-02 (-0.2601520E-02)
number of electron 1152.0000058 magnetization
augmentation part 77.2016908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
2.1101 0.8305 0.8305 0.3907
free energy = -0.179083051500E+04 energy without entropy= -0.179093338325E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.5224627E-03 (-0.7022497E-03)
number of electron 1152.0000058 magnetization
augmentation part 77.2028557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
2.1723 0.7770 0.7770 0.6915 0.3861
free energy = -0.179082999254E+04 energy without entropy= -0.179092790339E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.7134855E-03 (-0.1256498E-03)
number of electron 1152.0000058 magnetization
augmentation part 77.2027670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
2.1560 1.0583 1.0583 0.3906 0.7322 0.7322
free energy = -0.179082927905E+04 energy without entropy= -0.179092374209E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1219544E-02 (-0.5072681E-04)
number of electron 1152.0000058 magnetization
augmentation part 77.2031679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0103
2.1626 1.1210 1.1210 0.8571 0.8571 0.3897 0.5635
free energy = -0.179082805951E+04 energy without entropy= -0.179091677299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1745555E-03 (-0.6600389E-04)
number of electron 1152.0000058 magnetization
augmentation part 77.2037592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
2.1547 1.1164 1.1164 0.9529 0.9529 0.3902 0.5372 0.1177
free energy = -0.179082788495E+04 energy without entropy= -0.179091555674E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.4263007E-03 (-0.2793489E-05)
number of electron 1152.0000058 magnetization
augmentation part 77.2035834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0954
1.9687 1.8440 1.8440 1.0637 1.0637 0.6517 0.6517 0.4006 0.3699
free energy = -0.179082745865E+04 energy without entropy= -0.179091340003E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2470849E-02 (-0.7613552E-04)
number of electron 1152.0000058 magnetization
augmentation part 77.2021868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.6793 2.6793 2.0439 0.9669 0.9669 0.8486 0.8486 0.3812 0.4412 0.4412
free energy = -0.179082498780E+04 energy without entropy= -0.179090143042E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3372299E-02 (-0.4165650E-03)
number of electron 1152.0000058 magnetization
augmentation part 77.2006740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.8037 2.8037 2.0816 1.3071 1.3071 0.9206 0.8829 0.8829 0.6065 0.3707
0.4032
free energy = -0.179082161551E+04 energy without entropy= -0.179088694927E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 13) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.5187409E-03 (-0.7228186E-03)
number of electron 1152.0000058 magnetization
augmentation part 77.2008388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
2.5522 2.1798 2.1798 1.5859 1.5859 0.9600 0.8975 0.8975 0.5975 0.3743
0.4099 0.4743
free energy = -0.179082109676E+04 energy without entropy= -0.179088256579E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 14) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3789144E-03 (-0.3915230E-03)
number of electron 1152.0000058 magnetization
augmentation part 77.2022963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
3.2299 2.5168 1.8237 1.4357 1.4357 0.8085 0.8085 0.9603 0.7683 0.7683
0.6038 0.3718 0.4043
free energy = -0.179082147568E+04 energy without entropy= -0.179088477313E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 15) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1108716E-03 (-0.2755077E-04)
number of electron 1152.0000058 magnetization
augmentation part 77.2028465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
3.6941 2.2799 2.2799 2.0924 1.5093 1.1544 0.9467 0.9467 0.7838 0.7838
0.6410 0.5795 0.4054 0.3724
free energy = -0.179082136481E+04 energy without entropy= -0.179088385715E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 16) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.5603179E-04 (-0.4871389E-04)
number of electron 1152.0000058 magnetization
augmentation part 77.2040847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
4.5779 2.1859 2.1859 2.2892 2.2892 0.9279 0.9279 0.9782 0.9782 0.8372
0.8372 0.6143 0.6143 0.4052 0.3723
free energy = -0.179082142084E+04 energy without entropy= -0.179088421081E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 17) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1198174E-03 (-0.1055789E-04)
number of electron 1152.0000058 magnetization
augmentation part 77.2038553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
4.7189 3.0069 2.0900 2.0900 2.0931 1.0347 1.0347 1.2642 0.9400 0.9400
0.7682 0.6879 0.6879 0.6086 0.4052 0.3723
free energy = -0.179082130102E+04 energy without entropy= -0.179088293340E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 18) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3283740E-04 (-0.2386132E-04)
number of electron 1152.0000058 magnetization
augmentation part 77.2034653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
4.8077 2.9593 2.0981 2.0981 2.0718 1.2714 1.0338 1.0338 0.9374 0.9374
0.7831 0.6741 0.6741 0.6089 0.4052 0.3723 0.0754
free energy = -0.179082126818E+04 energy without entropy= -0.179088209007E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 19) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1162686E-04 (-0.1428567E-04)
number of electron 1152.0000058 magnetization
augmentation part 77.2035677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
4.8232 2.9583 2.1019 2.1019 2.0713 1.2639 1.0314 1.0314 0.9385 0.9385
0.7760 0.6768 0.6768 0.6089 0.4052 0.3723 0.1169 0.1169
free energy = -0.179082127981E+04 energy without entropy= -0.179088202033E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 20) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.8222414E-06 (-0.2762148E-06)
number of electron 1152.0000058 magnetization
augmentation part 77.2035677 magnetization
free energy = -0.179082128063E+04 energy without entropy= -0.179088204119E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 1.2255 XC(G=0): -8.8760 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14159.63709-13991.06390-12789.65327 112.34634 117.60204 -127.23411
Hartree 8754.69527 8918.73212 8863.58844 49.53903 57.60637 -50.02628
E(xc) -5285.97259 -5285.25641 -5284.29850 0.49179 0.13123 -0.25175
Local -11397.81117-11727.23313-12716.58686 -148.16062 -172.61159 168.06746
n-local -1044.43800 -1054.81215 -986.49658 -3.50787 2.82958 -0.44915
augment 555.41787 556.62042 541.22117 -0.20791 -0.17058 0.72992
Kinetic 21079.00481 21077.45848 20791.55721 -8.66090 -5.04219 13.89969
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 38.4586631 31.6449999 -43.4688240 1.8398683 0.3448633 4.7357757
in kB 20.7218301 17.0505748 -23.4213441 0.9913355 0.1858151 2.5516732
external PRESSURE = 4.7836869 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.103E+02 0.427E+01 0.287E+02 0.320E-13 0.487E-12 0.101E-11 0.103E+02 -.428E+01 -.287E+02 -.109E-01 -.478E-02 0.703E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47850 1.41640 0.06944 -0.031157 -0.167662 0.018821
3.93500 0.83447 5.40139 0.126749 -0.034816 0.206488
0.96185 3.88478 1.80748 0.124262 -0.007781 0.021183
3.36690 3.42791 3.58691 0.120107 0.060680 0.122253
1.55336 1.39392 7.18013 -0.161523 -0.108978 -0.121004
3.88464 0.91523 12.64359 0.002614 -0.029293 0.152386
0.89823 3.73229 9.04974 -0.053965 -0.049177 -0.036344
3.23654 3.32579 10.96305 0.080347 -0.014206 -0.161040
1.50387 6.21796 0.00267 -0.130155 0.104697 0.121801
3.82298 5.74436 5.48480 0.005968 -0.009238 0.102307
0.96686 8.64501 1.70592 -0.079980 0.149145 0.211271
3.17670 8.10194 3.61963 0.020066 0.198228 0.132334
1.42741 6.20701 7.31833 0.093938 0.073426 -0.034596
3.86350 5.68375 12.62419 0.027911 0.010790 0.044153
0.92660 8.71252 9.11082 0.190401 0.158411 -0.374502
3.33857 8.26815 10.81654 0.090664 -0.023762 0.026164
1.61550 11.02705 -0.00577 -0.033592 -0.045873 0.128582
3.80369 10.48168 5.37678 -0.016800 -0.263426 0.192195
0.87936 13.40242 1.85722 -0.150573 0.123937 0.100864
3.22232 12.85713 3.63769 0.164811 0.089176 -0.000342
1.52806 10.94826 7.24931 0.088663 -0.049675 -0.245647
3.94341 10.62202 12.53791 0.025283 0.102666 0.236669
0.89158 13.36280 8.98136 0.060005 -0.028869 -0.212431
3.31113 12.95924 10.77847 -0.073364 0.039839 -0.180497
6.25067 1.34368 0.11197 0.033920 -0.236287 -0.089844
8.64774 1.24255 5.58370 -0.039044 0.000944 0.093341
5.73661 3.84725 1.81336 0.084363 0.140151 0.035834
8.12568 3.55544 3.63075 0.194276 -0.090046 0.288693
6.09244 1.48868 7.37059 0.197485 0.233532 -0.225538
8.60256 0.89451 12.63405 -0.180173 0.154974 0.041421
5.55108 3.82284 9.11093 0.065516 -0.297940 -0.182423
8.02330 3.41314 10.92626 0.003375 0.039121 -0.118961
6.25974 6.21357 0.00149 -0.085935 0.008282 0.141045
8.71497 5.84431 5.54071 -0.057729 0.045858 -0.051343
5.62467 8.52705 1.84420 0.143759 -0.081586 0.109248
8.23152 8.13714 3.74597 -0.021035 -0.014939 -0.005045
6.24012 6.25429 7.26627 0.076609 -0.038326 -0.002526
8.62818 5.83016 12.60992 -0.033397 -0.115402 0.025897
5.68754 8.72649 9.07514 0.213297 0.048711 -0.131082
8.07537 8.19174 10.84403 0.063512 0.032710 -0.095793
6.26625 10.94037 0.01159 0.080380 -0.002053 0.122410
8.72608 10.56480 5.46481 -0.250772 0.054954 -0.063860
5.56247 13.26846 1.78755 -0.053950 -0.058990 0.224865
7.90103 12.72672 3.49764 0.206983 0.298594 0.031193
6.36306 11.00943 7.21420 -0.051164 0.036242 -0.313554
8.66420 10.56503 12.62108 -0.105615 0.095651 0.085907
5.67094 13.36593 8.99062 0.147792 0.100107 -0.194724
8.02474 12.94353 10.81688 0.010436 -0.057437 -0.212661
10.92167 1.31507 0.01433 -0.102481 -0.169828 0.144813
13.54482 1.16251 5.36649 -0.050633 -0.032013 0.045749
10.51080 3.97342 1.76964 -0.072200 -0.033946 0.188535
12.92774 3.49744 3.52115 0.212667 0.008396 0.205451
11.05224 1.50623 7.38050 -0.129242 0.181517 -0.315636
13.41750 0.83786 12.70265 0.162047 -0.113477 0.055736
10.46728 3.86293 9.21212 -0.198668 -0.106865 -0.276234
12.87333 3.23213 10.91268 0.029814 -0.116563 -0.089431
11.07107 6.32377 -0.01906 -0.295964 -0.027246 -0.040883
13.42324 5.91271 5.41927 -0.034854 0.116963 -0.085670
10.40714 8.64943 1.73970 0.109269 0.073304 0.238013
12.74777 8.36815 3.59734 0.190453 0.272703 -0.018541
11.05103 6.16442 7.36450 -0.034856 0.043108 -0.061869
13.48201 5.67381 12.59058 0.038669 -0.053131 0.055602
10.46062 8.65365 9.05113 -0.031535 0.012092 -0.130141
12.94103 8.23667 10.78061 -0.060855 -0.011731 0.100378
11.04796 11.05388 14.34225 -0.005096 -0.071265 0.125902
13.34986 10.64463 5.48094 0.115215 -0.256495 -0.183862
10.28586 13.32219 1.78333 -0.335659 -0.064510 -0.008590
12.90874 13.06363 3.68111 0.083580 -0.138875 -0.010301
11.04935 11.11083 7.26683 -0.045326 0.097085 -0.194189
13.51131 10.52803 12.64253 0.055084 0.041592 0.022398
10.48241 13.43860 9.09584 0.052430 0.027019 -0.045734
12.90665 12.87448 10.81833 -0.120796 -0.014481 -0.047717
1.44341 0.46930 1.38973 0.009185 0.041193 -0.004316
0.98322 2.88361 0.52527 -0.025300 0.107045 0.086888
3.39166 4.26151 5.00181 0.061188 -0.146350 -0.090936
4.24862 4.15859 2.39115 0.045363 -0.049734 0.020619
1.82715 3.33129 3.06807 -0.097807 0.069168 -0.087217
3.06908 1.44325 6.64804 0.049105 -0.072276 -0.098085
0.69767 0.89824 5.88474 -0.103701 0.045565 -0.023165
1.37656 0.45439 8.49382 -0.046476 -0.005618 0.056060
3.83921 1.87153 11.33078 -0.029748 0.148002 -0.059221
1.08251 2.87317 7.68215 0.042585 0.047978 0.127729
3.21026 4.20380 12.32777 -0.042521 0.179288 0.025650
4.12787 4.08496 9.82996 -0.095806 -0.087132 0.074688
1.76274 3.17322 10.30265 0.015430 0.025274 0.152237
2.99803 1.47568 13.88654 0.086990 -0.010133 -0.091046
0.57616 0.84474 13.22812 -0.135967 -0.009639 -0.006894
1.57293 5.30554 1.34378 0.012414 0.008070 -0.117868
3.71474 6.67370 4.16287 -0.033229 -0.010070 -0.032307
0.87862 7.64997 0.42384 0.002924 -0.159245 -0.096770
3.10761 9.05766 4.93917 0.055327 -0.135604 -0.139613
4.11655 8.70520 2.43996 0.027021 -0.028761 0.023828
1.70453 7.92155 2.98321 -0.072294 0.165702 -0.224028
2.95663 6.27015 6.76430 -0.035782 -0.148067 -0.012135
0.53524 5.72827 6.04542 0.016977 0.061926 -0.003676
1.32318 5.24425 8.62751 -0.078183 -0.097536 0.084550
0.97291 7.66730 7.84959 -0.073308 0.063495 0.145530
3.36408 9.16118 12.17524 -0.059128 -0.185027 -0.078747
4.16955 8.98847 9.58042 -0.027738 -0.046462 0.074865
1.77698 8.12537 10.35845 0.000193 -0.008783 0.072287
2.99447 6.41982 13.78982 0.065527 -0.052622 -0.101180
0.59583 5.53283 13.22844 -0.072466 0.036793 -0.026368
1.80201 9.96444 1.20286 0.052191 -0.059159 0.031354
3.70419 11.37103 4.02071 -0.047395 0.003723 -0.164648
0.99544 12.39955 0.59335 -0.063086 0.026337 -0.029968
3.42756 13.71497 5.00657 -0.046409 0.007807 -0.105401
4.02712 13.39812 2.31331 0.045019 -0.067819 0.062715
1.67545 12.86622 3.16996 -0.038382 0.051541 0.010909
3.04334 11.13893 6.66113 -0.022520 -0.030469 -0.046841
1.58902 10.11549 8.65090 -0.088905 -0.185948 0.102413
3.91439 11.51011 11.17759 -0.013915 -0.049094 0.068595
0.96418 12.42289 7.65308 -0.084842 0.069522 0.138977
3.36784 13.85077 12.13607 -0.037173 0.007654 -0.031618
4.16014 13.58545 9.53822 -0.070473 -0.160002 0.051692
1.78452 12.83805 10.23774 0.038282 0.015204 0.061030
3.06799 11.31504 13.72332 0.188692 0.003052 -0.189570
0.65539 10.46996 13.18632 -0.012479 0.059483 -0.011876
6.12743 0.37167 1.42159 0.004153 0.097967 -0.076153
8.79798 2.23438 4.26144 0.092464 0.334081 -0.044995
5.73392 2.80760 0.56768 -0.123320 0.054376 0.045928
7.96186 4.56861 4.89193 -0.139773 0.126869 -0.041848
9.01472 4.14066 2.41895 0.132283 0.099268 -0.015492
6.64384 3.24679 3.03353 -0.003005 0.017020 -0.020418
5.43963 0.77102 6.05384 -0.180368 0.089954 0.021999
6.27462 0.43322 8.59054 -0.026986 -0.179077 0.141327
8.53897 1.95098 11.39081 0.036511 -0.070538 0.139679
5.20587 2.75072 7.93972 0.158430 0.019431 0.041271
8.03423 4.35501 12.25696 -0.007191 0.011372 -0.001072
8.96452 4.08641 9.77609 -0.071628 -0.007946 0.164981
6.54928 3.25471 10.26599 0.040042 0.067907 0.039179
7.78937 1.42471 13.96170 -0.038680 -0.065559 -0.090776
5.40149 0.81388 13.20954 -0.035395 0.004956 0.048948
6.40620 5.23434 1.29846 -0.023105 -0.118510 -0.060260
9.05020 6.83149 4.30162 0.078761 -0.038350 0.003704
5.59192 7.60623 0.48549 0.053717 -0.075846 0.030250
8.23307 9.06908 5.09591 0.084155 0.089847 -0.018657
8.92544 8.74565 2.39258 0.095363 -0.069870 -0.015539
7.75179 6.46258 6.70515 -0.092469 -0.016306 0.091983
5.36556 5.74958 5.99601 -0.055445 -0.002049 -0.032905
6.18831 5.18103 8.48584 -0.036760 -0.045641 0.060102
8.57402 6.69837 11.24063 0.007237 0.093398 -0.051941
5.68119 7.66600 7.83116 -0.083097 0.023785 0.116548
8.15623 9.09443 12.18487 0.028246 -0.151621 -0.067110
8.93602 8.76074 9.59194 0.039884 -0.022888 0.087122
6.53763 8.13143 10.33261 -0.053588 0.023298 -0.034599
7.74609 6.50703 13.79360 -0.088938 -0.048921 0.014347
5.37286 5.49003 13.23676 -0.117001 -0.006722 0.008629
6.14989 9.98371 1.32131 0.068902 -0.076729 0.040738
8.51459 11.33113 4.04155 -0.018114 -0.035699 0.178255
5.66850 12.38961 0.43589 0.037727 0.028809 0.007299
8.67806 13.16849 2.11296 0.286469 -0.259193 -0.270605
6.34818 12.56831 3.04647 -0.128832 0.238439 -0.057564
7.90255 11.25229 6.69232 -0.126839 -0.053135 0.057528
6.38720 10.09397 8.56531 -0.112434 -0.192546 0.101207
8.56931 11.50091 11.30178 0.048778 -0.008568 0.005371
5.71008 12.43287 7.65602 -0.041251 0.037790 0.077592
7.94677 13.89030 12.12443 -0.035837 0.059471 0.129576
8.96827 13.60188 9.66085 -0.035132 -0.068883 0.116240
6.54153 12.73414 10.20681 -0.014280 0.018897 -0.046365
7.81235 11.09280 13.90901 0.092496 -0.101769 -0.077922
5.46170 10.41866 13.08256 -0.133813 0.025788 -0.074457
10.65383 0.49385 1.41371 0.050850 0.084917 -0.137289
13.54984 2.08102 4.00584 -0.056359 0.101742 0.065593
12.92544 4.49447 4.81584 -0.087728 0.040028 -0.062419
13.81481 4.10429 2.30667 0.049785 0.012638 -0.099675
11.42489 3.31425 2.95999 -0.152267 0.141382 -0.179901
10.14237 0.92207 6.16888 0.164204 -0.053166 0.182084
11.10742 0.48429 8.64148 -0.007526 -0.148204 0.310125
13.32708 1.75001 11.35871 -0.051750 0.121646 0.023868
10.34841 2.87613 7.93730 0.089462 0.110368 0.216435
12.96465 4.15288 12.25019 0.003051 0.112506 0.025693
13.73999 3.71399 9.60279 0.014596 -0.074923 0.037837
11.32830 3.21607 10.41632 0.178872 0.015198 0.189976
12.50093 1.29900 13.96353 0.090225 -0.104288 -0.023988
10.13665 0.65409 13.09834 0.010532 0.006799 0.041316
11.04060 5.46771 1.36636 0.069136 -0.007968 -0.128498
13.40384 7.00754 4.22689 0.065771 0.043106 0.031670
10.49797 7.79940 0.35579 0.001331 -0.156487 -0.009261
12.47440 9.40964 4.83426 0.035076 -0.044077 -0.003349
11.32238 7.99273 2.91068 -0.172970 -0.033793 -0.108598
12.50658 6.36290 6.68734 0.049440 -0.077171 0.031533
10.09864 5.41974 6.27260 0.072692 0.069676 0.061464
11.14644 5.25865 8.71528 0.003578 -0.034702 0.116594
10.49249 7.62237 7.79015 -0.007615 0.045675 0.046186
13.04977 9.03963 12.20074 -0.061408 -0.204487 -0.106074
13.77199 8.97126 9.56276 -0.045325 -0.041778 0.056098
11.38172 8.18254 10.29724 0.012662 -0.033528 0.098738
12.56820 6.36701 13.76044 0.129197 -0.078406 -0.129027
10.15194 5.70476 13.15072 0.056858 0.078213 0.095315
10.88055 10.14813 1.31343 0.004977 -0.150164 -0.059728
13.63948 11.73549 4.30314 -0.034469 0.080024 -0.011493
10.53447 12.52210 0.37762 0.306291 0.053929 -0.143627
12.89632 14.12759 4.90960 -0.076155 0.189059 0.021204
13.71538 13.56227 2.34373 0.007813 -0.050959 -0.005682
12.57714 11.30597 6.76208 -0.088915 -0.084658 0.051899
10.26374 10.56814 5.94448 -0.067191 0.166242 0.066057
10.95075 10.09614 8.51850 0.028083 -0.061492 0.046042
13.41185 11.41083 11.28131 0.055960 -0.125396 -0.022447
10.44420 12.52933 7.75125 0.042087 -0.078238 0.050900
13.00576 13.74374 12.18270 -0.003051 0.084888 0.116149
13.75300 13.44625 9.55038 -0.007723 -0.021288 0.094874
11.36879 12.79078 10.29615 -0.021878 0.013297 0.019778
12.60186 11.08080 13.88003 0.145890 -0.059225 -0.098377
10.20939 10.47048 13.08753 0.100645 -0.001838 -0.081591
4.03554 1.75552 3.82496 -0.080875 -0.000014 -0.038134
4.04007 6.61502 11.06178 -0.129037 0.052569 -0.014485
0.57910 9.99953 5.99068 -0.112536 0.415979 -0.067331
7.71236 2.15332 6.89662 -0.120247 -0.366665 -0.093940
6.56207 7.67596 3.20422 -0.096058 0.023205 0.073199
8.32161 14.11652 4.57428 -0.180719 0.149613 -0.093681
5.51550 10.12212 5.83974 0.039953 0.178802 -0.060610
10.36060 3.03290 0.21049 -0.001675 0.090172 -0.098502
12.67300 2.00077 6.74726 0.045510 -0.116049 0.116417
13.71031 9.19988 2.26012 0.050830 -0.042945 -0.053595
13.59732 6.55000 10.98617 -0.085438 -0.055009 0.022679
11.22674 12.58096 3.19016 -0.044733 0.102848 0.004658
3.58398 1.16649 3.01512 -0.012868 -0.046681 0.026362
3.67629 6.03716 10.20261 -0.023200 0.013271 0.135441
0.48204 8.96427 6.31940 -0.001057 -0.054126 0.064876
7.55055 3.18480 6.55973 0.068673 -0.049409 -0.115683
6.71578 6.64185 2.85065 -0.143594 0.058159 -0.016445
8.10432 0.37685 3.69829 -0.115471 0.191179 -0.169470
5.50719 9.06561 6.13695 0.137621 -0.043453 -0.043464
10.83651 3.58693 13.76794 0.017336 -0.015360 0.083364
12.52183 3.04238 6.43270 0.092960 0.054745 0.050139
13.88491 10.23617 2.58843 -0.096509 0.018520 0.011043
13.15098 5.95545 10.17838 -0.028712 -0.053520 0.040542
11.32731 11.52146 2.91485 -0.092535 -0.045067 -0.044681
5.11491 1.77629 3.62645 0.034280 0.057235 -0.063520
5.12523 6.69715 10.93355 0.039587 0.008964 -0.057721
1.13906 9.97002 5.05049 0.089625 -0.010876 0.015162
8.29705 2.21213 7.82065 0.116299 -0.058768 -0.098132
5.91062 7.58478 4.08350 0.011053 -0.000615 -0.064033
9.41157 13.96062 4.42815 0.071740 0.050606 0.080454
6.08988 10.19289 4.90771 0.070921 0.016213 0.040037
9.27755 3.07430 0.01965 0.036395 -0.102639 -0.098769
13.30970 2.03036 7.63861 0.112867 0.067727 -0.050462
13.08130 9.26607 1.35893 0.060111 0.022957 0.141074
0.30025 6.57383 10.80379 -0.011960 0.055506 -0.090424
10.66220 12.55714 4.13069 -0.101612 0.064786 -0.066360
-----------------------------------------------------------------------------------
total drift: -0.024697 -0.017564 -0.018155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.8212806334 eV
energy without entropy= -1790.8820411879 energy(sigma->0) = -1790.84153415
d Force = 0.1111004E+00[ 0.390E-01, 0.183E+00] d Energy = 0.1103499E+00 0.750E-03
d Force = 0.2836368E+00[ 0.537E+00, 0.302E-01] d Ewald = 0.2849461E+00-0.131E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.110350 1 .order -0.111100 -0.183153 -0.039048
(g-gl).g = 0.443E+00 g.g = 0.456E+00 gl.gl = 0.418E+00
g(Force) = 0.456E+00 g(Stress)= 0.000E+00 ortho = 0.741E-02
gamma = 1.05995
trial = 0.39514
opt step = 0.50667 (harmonic = 0.50221) maximal distance =0.03026345
next E = -1790.826775 (d E = -0.11584)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.4359298E-02 (-0.6240059E+00)
number of electron 1152.0000081 magnetization
augmentation part 77.2001391 magnetization
free energy = -0.179081692051E+04 energy without entropy= -0.179087706805E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1173995E-01 (-0.1344336E-01)
number of electron 1152.0000081 magnetization
augmentation part 77.2041121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
0.8407
free energy = -0.179082866047E+04 energy without entropy= -0.179088818539E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.9388217E-03 (-0.3440993E-03)
number of electron 1152.0000081 magnetization
augmentation part 77.2025246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
1.1271 1.1271
free energy = -0.179082772164E+04 energy without entropy= -0.179088691928E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3790562E-03 (-0.2568203E-03)
number of electron 1152.0000081 magnetization
augmentation part 77.2029280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
2.0816 0.9664 0.4943
free energy = -0.179082734259E+04 energy without entropy= -0.179088631278E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2270284E-03 (-0.1593163E-03)
number of electron 1152.0000081 magnetization
augmentation part 77.2020794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
2.1295 0.8356 0.8356 0.4722
free energy = -0.179082711556E+04 energy without entropy= -0.179088551254E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.9654279E-05 (-0.3352652E-04)
number of electron 1152.0000081 magnetization
augmentation part 77.2022989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
2.2025 0.8327 0.8327 0.6689 0.4699
free energy = -0.179082710591E+04 energy without entropy= -0.179088526209E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1608850E-04 (-0.6919359E-05)
number of electron 1152.0000081 magnetization
augmentation part 77.2022139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
2.2598 1.1956 1.1956 0.4753 0.7666 0.7666
free energy = -0.179082708982E+04 energy without entropy= -0.179088507340E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2277362E-04 (-0.1176004E-05)
number of electron 1152.0000081 magnetization
augmentation part 77.2022343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
2.5843 1.7352 1.1297 0.8163 0.8163 0.4766 0.7963
free energy = -0.179082706704E+04 energy without entropy= -0.179088467002E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1423762E-04 (-0.3650695E-05)
number of electron 1152.0000081 magnetization
augmentation part 77.2022935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
2.6745 1.5955 1.2061 0.8964 0.8964 0.4777 0.7100 0.7100
free energy = -0.179082705281E+04 energy without entropy= -0.179088425428E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.6136295E-05 (-0.3317327E-05)
number of electron 1152.0000081 magnetization
augmentation part 77.2022935 magnetization
free energy = -0.179082704667E+04 energy without entropy= -0.179088396653E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0168 2 -86.5044 3 -86.9337 4 -86.6246 5 -86.9801
6 -87.0856 7 -87.3147 8 -87.1386 9 -86.8093 10 -87.1197
11 -86.3738 12 -86.8785 13 -87.2637 14 -86.6172 15 -87.0203
16 -86.5810 17 -86.8895 18 -86.4019 19 -86.9555 20 -86.9323
21 -86.4036 22 -86.9354 23 -87.0078 24 -87.0071 25 -87.1988
26 -86.2206 27 -87.1610 28 -86.9190 29 -86.3037 30 -87.0809
31 -87.1243 32 -87.1811 33 -87.0276 34 -87.0239 35 -86.6476
36 -86.5442 37 -87.2453 38 -87.1521 39 -87.1211 40 -87.1219
41 -87.0264 42 -86.9508 43 -87.1032 44 -86.6109 45 -86.5744
46 -87.0136 47 -86.8871 48 -86.9847 49 -86.5630 50 -86.4664
51 -86.6182 52 -86.9776 53 -86.3669 54 -87.0288 55 -87.0491
56 -87.1871 57 -87.1265 58 -87.1700 59 -87.0095 60 -86.4591
61 -87.1798 62 -86.6927 63 -87.0842 64 -86.6099 65 -86.9634
66 -86.2544 67 -86.4772 68 -86.3535 69 -86.9300 70 -86.9856
71 -86.9739 72 -86.9786 73 -72.9368 74 -72.9791 75 -72.9484
76 -72.9382 77 -72.8850 78 -72.8196 79 -72.7684 80 -72.9594
81 -73.1122 82 -73.1157 83 -72.9836 84 -73.0929 85 -73.2036
86 -73.0165 87 -72.9751 88 -72.8137 89 -73.0310 90 -72.7551
91 -72.7130 92 -72.7968 93 -72.7901 94 -73.1368 95 -73.1291
96 -73.2415 97 -73.1188 98 -72.8793 99 -72.9062 100 -73.0521
101 -72.8403 102 -72.8359 103 -72.6342 104 -72.8168 105 -72.9644
106 -72.8261 107 -73.0015 108 -72.9111 109 -72.6697 110 -72.7753
111 -72.9331 112 -72.7720 113 -72.9960 114 -72.9304 115 -72.9496
116 -72.8596 117 -72.9109 118 -73.1139 119 -72.6326 120 -73.1458
121 -72.9964 122 -72.8835 123 -73.1284 124 -72.6673 125 -72.7361
126 -73.0674 127 -72.6977 128 -73.1075 129 -73.0443 130 -73.1004
131 -73.0767 132 -73.0318 133 -73.0784 134 -72.7401 135 -72.8601
136 -72.8541 137 -72.9417 138 -73.0780 139 -73.0945 140 -73.2477
141 -73.1274 142 -73.1768 143 -73.0374 144 -73.0436 145 -73.1522
146 -73.0890 147 -72.9352 148 -72.9059 149 -73.0142 150 -72.9787
151 -72.5063 152 -73.0170 153 -72.8651 154 -72.9077 155 -72.9824
156 -72.8183 157 -72.9816 158 -72.9775 159 -72.9170 160 -72.9586
161 -72.9657 162 -72.7374 163 -72.7859 164 -73.0678 165 -72.9491
166 -72.9108 167 -72.5738 168 -72.8722 169 -73.0339 170 -72.7677
171 -73.0378 172 -73.2386 173 -73.1133 174 -72.9402 175 -72.8067
176 -72.8907 177 -72.9335 178 -73.0660 179 -72.4767 180 -72.7264
181 -73.1321 182 -73.1022 183 -73.1965 184 -73.0688 185 -72.8601
186 -72.9099 187 -72.9864 188 -73.0247 189 -73.1273 190 -73.0304
191 -72.5171 192 -72.7536 193 -72.6597 194 -72.7877 195 -72.7858
196 -72.9634 197 -73.0341 198 -72.8863 199 -72.8698 200 -72.9097
201 -72.9631 202 -72.9164 203 -73.0127 204 -72.9791 205 -50.1291
206 -50.0727 207 -49.8816 208 -49.9388 209 -50.1803 210 -50.2294
211 -50.1649 212 -50.1333 213 -50.1092 214 -50.0111 215 -50.2012
216 -50.1391 217 -34.3800 218 -34.3904 219 -34.2379 220 -34.2573
221 -34.4233 222 -34.7239 223 -34.4737 224 -34.3502 225 -34.3998
226 -34.2739 227 -34.4537 228 -34.3608 229 -34.4325 230 -34.4315
231 -34.2935 232 -34.2303 233 -34.4081 234 -34.7425 235 -34.5093
236 -34.3970 237 -34.4783 238 -34.3142 239 -34.4842 240 -34.5001
E-fermi : 1.2515 XC(G=0): -8.8763 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7666 2.00000
2 -18.6059 2.00000
3 -18.5870 2.00000
4 -18.5276 2.00000
5 -18.5160 2.00000
6 -18.4857 2.00000
7 -18.4566 2.00000
8 -18.3878 2.00000
9 -18.3705 2.00000
10 -18.3645 2.00000
11 -18.3517 2.00000
12 -18.3317 2.00000
13 -18.3225 2.00000
14 -18.2918 2.00000
15 -18.2711 2.00000
16 -18.2501 2.00000
17 -18.2365 2.00000
18 -18.1801 2.00000
19 -18.1410 2.00000
20 -18.1198 2.00000
21 -18.0978 2.00000
22 -18.0776 2.00000
23 -18.0602 2.00000
24 -18.0541 2.00000
25 -18.0070 2.00000
26 -17.9809 2.00000
27 -17.9769 2.00000
28 -17.8920 2.00000
29 -17.8698 2.00000
30 -17.8421 2.00000
31 -17.8107 2.00000
32 -17.7969 2.00000
33 -17.7763 2.00000
34 -17.7448 2.00000
35 -17.7245 2.00000
36 -17.6813 2.00000
37 -17.6513 2.00000
38 -17.6055 2.00000
39 -17.5841 2.00000
40 -17.5438 2.00000
41 -17.5276 2.00000
42 -17.5069 2.00000
43 -17.4781 2.00000
44 -17.4488 2.00000
45 -17.4019 2.00000
46 -17.3723 2.00000
47 -17.3624 2.00000
48 -17.3285 2.00000
49 -17.3167 2.00000
50 -17.3078 2.00000
51 -17.2923 2.00000
52 -17.2526 2.00000
53 -17.2436 2.00000
54 -17.2024 2.00000
55 -17.1858 2.00000
56 -17.1824 2.00000
57 -17.1644 2.00000
58 -17.1472 2.00000
59 -17.1374 2.00000
60 -17.1215 2.00000
61 -17.1006 2.00000
62 -17.0672 2.00000
63 -17.0570 2.00000
64 -17.0205 2.00000
65 -17.0068 2.00000
66 -16.9578 2.00000
67 -16.9340 2.00000
68 -16.9286 2.00000
69 -16.9089 2.00000
70 -16.8925 2.00000
71 -16.8754 2.00000
72 -16.8682 2.00000
73 -16.8620 2.00000
74 -16.8488 2.00000
75 -16.8385 2.00000
76 -16.8203 2.00000
77 -16.8179 2.00000
78 -16.8142 2.00000
79 -16.8081 2.00000
80 -16.7944 2.00000
81 -16.7834 2.00000
82 -16.7813 2.00000
83 -16.7734 2.00000
84 -16.7653 2.00000
85 -16.7531 2.00000
86 -16.7514 2.00000
87 -16.7452 2.00000
88 -16.7404 2.00000
89 -16.7339 2.00000
90 -16.7296 2.00000
91 -16.7150 2.00000
92 -16.7120 2.00000
93 -16.7105 2.00000
94 -16.7069 2.00000
95 -16.7011 2.00000
96 -16.6950 2.00000
97 -16.6869 2.00000
98 -16.6846 2.00000
99 -16.6791 2.00000
100 -16.6780 2.00000
101 -16.6694 2.00000
102 -16.6634 2.00000
103 -16.6566 2.00000
104 -16.6469 2.00000
105 -16.6387 2.00000
106 -16.6318 2.00000
107 -16.6099 2.00000
108 -16.6018 2.00000
109 -16.5976 2.00000
110 -16.5853 2.00000
111 -16.5789 2.00000
112 -16.5747 2.00000
113 -16.5698 2.00000
114 -16.5666 2.00000
115 -16.5660 2.00000
116 -16.5613 2.00000
117 -16.5558 2.00000
118 -16.5489 2.00000
119 -16.5312 2.00000
120 -16.5259 2.00000
121 -16.5223 2.00000
122 -16.4986 2.00000
123 -16.4908 2.00000
124 -16.4809 2.00000
125 -16.4734 2.00000
126 -16.4517 2.00000
127 -16.4425 2.00000
128 -16.4282 2.00000
129 -16.4147 2.00000
130 -16.4052 2.00000
131 -16.3746 2.00000
132 -16.2334 2.00000
133 -10.2774 2.00000
134 -9.8211 2.00000
135 -9.8044 2.00000
136 -9.7831 2.00000
137 -9.7792 2.00000
138 -9.7553 2.00000
139 -9.7157 2.00000
140 -9.6786 2.00000
141 -9.6601 2.00000
142 -9.5672 2.00000
143 -9.4982 2.00000
144 -9.4501 2.00000
145 -8.3962 2.00000
146 -8.0292 2.00000
147 -8.0044 2.00000
148 -7.9424 2.00000
149 -7.8519 2.00000
150 -7.7851 2.00000
151 -7.7081 2.00000
152 -7.7011 2.00000
153 -7.5999 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14158.90651-13990.86168-12790.75746 112.14737 115.95424 -128.31751
Hartree 8755.39761 8917.27037 8864.11332 49.05942 57.69980 -50.59130
E(xc) -5285.90780 -5285.20238 -5284.22645 0.48962 0.13202 -0.25058
Local -11399.34056-11725.53959-12716.20055 -147.36942 -171.54781 169.60063
n-local -1044.49030 -1054.67216 -986.69075 -3.45385 2.73239 -0.51204
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Kinetic 21078.75300 21077.07922 20791.30777 -8.84800 -4.62944 13.99133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 38.1295274 31.8879486 -44.0208132 1.8082278 0.1910132 4.6489445
in kB 20.5444892 17.1814774 -23.7187603 0.9742873 0.1029194 2.5048879
external PRESSURE = 4.6690688 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.101E+02 0.442E+01 0.282E+02 -.753E-12 0.729E-12 0.576E-12 0.101E+02 -.442E+01 -.282E+02 0.403E-03 -.178E-02 0.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47888 1.41684 0.06960 -0.034908 -0.184340 0.024702
3.93615 0.83466 5.40059 0.143363 -0.047552 0.211627
0.96379 3.88563 1.80698 0.112684 -0.036529 0.033619
3.36840 3.42825 3.58661 0.106705 0.052580 0.161659
1.55448 1.39430 7.17979 -0.187568 -0.116311 -0.113665
3.88554 0.91505 12.64274 -0.002752 -0.036336 0.193408
0.89731 3.73234 9.04932 -0.059100 -0.067259 -0.030471
3.23471 3.32695 10.96548 0.083340 -0.058709 -0.238635
1.50352 6.21810 0.00118 -0.138483 0.102543 0.192344
3.82438 5.74403 5.48527 -0.029616 -0.004314 0.113237
0.96720 8.64526 1.70398 -0.090097 0.148082 0.279318
3.17625 8.10058 3.61984 -0.007427 0.238786 0.151739
1.42785 6.20730 7.31952 0.099446 0.043633 -0.116639
3.86280 5.68373 12.62398 0.043295 0.028881 0.073418
0.92657 8.71322 9.11210 0.224566 0.136465 -0.468214
3.33810 8.26828 10.81762 0.130013 -0.008917 0.028380
1.61694 11.02672 -0.00514 -0.064484 -0.000480 0.109303
3.80332 10.48128 5.37477 0.026956 -0.278035 0.220188
0.87911 13.40350 1.85758 -0.150406 0.113702 0.135028
3.22165 12.85822 3.63854 0.204381 0.000611 -0.056507
1.52784 10.94733 7.24862 0.093355 -0.026575 -0.314656
3.94423 10.62155 12.53690 -0.017426 0.201614 0.249729
0.89018 13.36248 8.98056 0.085469 -0.063091 -0.239966
3.31165 12.95916 10.77752 -0.111141 0.054919 -0.192533
6.25132 1.34337 0.11220 -0.014612 -0.271909 -0.067653
8.64833 1.24519 5.58505 -0.074462 -0.067586 0.058245
5.73682 3.84719 1.81301 0.132538 0.101188 0.071813
8.12483 3.55956 3.63181 0.244354 -0.146275 0.353548
6.08965 1.48848 7.37220 0.280338 0.269225 -0.262946
8.60255 0.89359 12.63390 -0.259676 0.148312 0.040976
5.54860 3.82303 9.11196 0.112370 -0.331996 -0.220313
8.02169 3.41289 10.92792 0.020385 0.037184 -0.174840
6.26000 6.21363 0.00112 -0.091542 -0.022316 0.198099
8.71545 5.84589 5.54325 -0.079680 0.047703 -0.091462
5.62483 8.52672 1.84530 0.153819 -0.091164 0.160384
8.23246 8.13615 3.74797 -0.038168 -0.022731 -0.011941
6.24018 6.25457 7.26768 0.074726 -0.042740 -0.083761
8.62718 5.83028 12.60885 -0.047442 -0.157034 0.066845
5.68622 8.72637 9.07660 0.289458 0.063864 -0.228811
8.07514 8.19047 10.84483 0.099788 0.061070 -0.125684
6.26636 10.93837 0.01188 0.083607 0.081777 0.149707
8.72563 10.56430 5.46464 -0.239144 0.072346 -0.046751
5.56215 13.26805 1.78837 -0.049390 -0.043785 0.268219
7.90165 12.72602 3.49400 0.218053 0.348119 0.083173
6.36277 11.00864 7.21457 -0.048118 0.047802 -0.401215
8.66384 10.56358 12.62081 -0.047921 0.178386 0.109382
5.67073 13.36506 8.98987 0.152137 0.063889 -0.233092
8.02283 12.94220 10.81740 0.069105 -0.030734 -0.254147
10.92027 1.31369 0.01418 -0.104372 -0.211481 0.215189
13.54545 1.16461 5.36688 -0.087881 -0.068953 0.035924
10.51075 3.97326 1.76823 -0.094583 -0.045519 0.257423
12.92852 3.49902 3.52043 0.223145 0.020570 0.217804
11.05254 1.50767 7.38510 -0.158707 0.128375 -0.468056
13.41603 0.83607 12.70387 0.200088 -0.114659 0.052152
10.46720 3.86361 9.21452 -0.231954 -0.152293 -0.295293
12.87232 3.23121 10.91493 0.048036 -0.147933 -0.193172
11.07129 6.32293 -0.01945 -0.338967 0.007647 -0.052076
13.42370 5.91470 5.41842 -0.045712 0.113651 -0.052751
10.40684 8.64887 1.73950 0.079175 0.070911 0.255848
12.74816 8.36948 3.59599 0.201483 0.296077 0.047805
11.05147 6.16244 7.36664 -0.050732 0.065840 -0.117642
13.48172 5.67318 12.58833 0.068046 -0.030856 0.096839
10.45993 8.65356 9.05110 0.008232 0.004912 -0.167761
12.94135 8.23620 10.78083 -0.074731 0.010405 0.118173
11.04947 11.05306 14.34205 -0.022396 -0.058570 0.154782
13.34936 10.64597 5.48023 0.174326 -0.275367 -0.128930
10.28574 13.32086 1.78184 -0.393239 -0.104251 0.055216
12.90891 13.06514 3.68188 0.059031 -0.167053 -0.024116
11.04817 11.11092 7.26797 -0.001547 0.149195 -0.286195
13.51161 10.52642 12.64209 0.074611 0.081270 0.061128
10.48186 13.43884 9.09657 0.054443 0.022066 -0.055709
12.90692 12.87271 10.81889 -0.160893 -0.010044 -0.099053
1.44360 0.46987 1.39035 0.008912 0.059209 -0.016579
0.98456 2.88445 0.52477 -0.025116 0.107656 0.084198
3.39332 4.26023 5.00370 0.061593 -0.149403 -0.120105
4.25032 4.15903 2.39196 0.028491 -0.037865 0.014041
1.82853 3.33260 3.06774 -0.086560 0.063268 -0.080637
3.06987 1.44200 6.64736 0.041246 -0.069573 -0.091197
0.69772 0.90038 5.88385 -0.069479 0.043132 -0.003219
1.37523 0.45423 8.49372 -0.043868 0.009765 0.035687
3.83874 1.87237 11.33161 -0.037576 0.175628 -0.073246
1.08456 2.87413 7.68201 0.045864 0.030478 0.116047
3.20789 4.20501 12.32813 -0.047772 0.188654 0.062845
4.12758 4.08563 9.83218 -0.136543 -0.079668 0.104510
1.76170 3.17316 10.30216 0.040447 0.029945 0.178473
2.99798 1.47394 13.88638 0.102319 -0.005767 -0.104824
0.57529 0.84503 13.22927 -0.155138 -0.010599 -0.017034
1.57453 5.30531 1.34393 0.026073 0.078105 -0.182266
3.71386 6.67320 4.16310 -0.031766 -0.040962 -0.024951
0.87719 7.65018 0.42362 0.004833 -0.199735 -0.134724
3.10749 9.05676 4.94004 0.050462 -0.170501 -0.173425
4.11742 8.70405 2.44163 0.011599 -0.021440 0.010973
1.70374 7.92091 2.98180 -0.054984 0.174147 -0.225197
2.95792 6.26962 6.76596 -0.040425 -0.160472 -0.020863
0.53562 5.73054 6.04410 0.043596 0.066004 0.030496
1.32174 5.24411 8.62754 -0.078664 -0.096557 0.101991
0.97310 7.66627 7.84914 -0.089874 0.149583 0.225509
3.36354 9.16215 12.17659 -0.071438 -0.237168 -0.112219
4.17083 8.98870 9.58165 -0.103271 -0.045816 0.118814
1.77831 8.12503 10.35817 -0.031660 -0.006208 0.072359
2.99343 6.42160 13.78861 0.085127 -0.054020 -0.112423
0.59638 5.53260 13.22730 -0.113606 0.033532 -0.050602
1.80482 9.96306 1.20150 0.044917 -0.068343 0.050296
3.70343 11.36860 4.01814 -0.074115 0.093156 -0.194489
0.99762 12.39971 0.59498 -0.065845 0.002885 -0.037635
3.42959 13.71479 5.00560 -0.042752 0.027860 -0.068687
4.02619 13.39764 2.31174 0.016935 -0.072042 0.094513
1.67463 12.86841 3.17196 -0.053980 0.058060 -0.005011
3.04206 11.13961 6.65764 -0.018850 -0.022924 -0.020896
1.58952 10.11552 8.64910 -0.094643 -0.234158 0.166354
3.91442 11.51053 11.17553 0.000585 -0.109857 0.120271
0.96218 12.42169 7.65137 -0.079485 0.097887 0.176355
3.36972 13.85066 12.13500 -0.044164 -0.000641 -0.039607
4.15928 13.58404 9.53622 -0.053026 -0.152251 0.049284
1.78454 12.83760 10.23655 0.039857 0.021734 0.064424
3.06776 11.31603 13.72317 0.245693 -0.015270 -0.237095
0.65595 10.47091 13.18706 -0.028831 0.049109 -0.024073
6.12810 0.37083 1.42194 0.000708 0.116781 -0.091332
8.80002 2.23994 4.26687 0.076991 0.414431 -0.100119
5.73405 2.80683 0.56809 -0.131142 0.060596 0.044729
7.95700 4.57363 4.89258 -0.122991 0.126811 -0.054678
9.01463 4.14216 2.41941 0.168400 0.101706 -0.037844
6.64531 3.24724 3.03433 -0.062233 0.018120 -0.063218
5.44043 0.77143 6.05406 -0.205714 0.080792 0.007039
6.27376 0.43271 8.59084 -0.029152 -0.201189 0.163653
8.53822 1.95067 11.39114 0.040372 -0.073284 0.148038
5.20209 2.74892 7.94170 0.152525 0.053851 0.069313
8.03212 4.35434 12.25788 -0.002716 0.041771 0.024805
8.96387 4.08792 9.77776 -0.069802 -0.021676 0.182226
6.54871 3.25438 10.26586 0.029049 0.074479 0.035918
7.78847 1.42321 13.96249 0.025212 -0.063038 -0.130588
5.40208 0.81315 13.20918 -0.033503 0.016145 0.056284
6.40877 5.23213 1.29853 -0.020334 -0.049951 -0.119366
9.05328 6.83156 4.30174 0.074472 -0.072227 0.040944
5.59143 7.60494 0.48860 0.058180 -0.103384 -0.014310
8.23668 9.06644 5.09814 0.078450 0.115562 -0.006567
8.92547 8.74495 2.39477 0.122556 -0.068558 -0.045855
7.75272 6.46476 6.70839 -0.090910 -0.023614 0.083582
5.36675 5.75107 5.99423 -0.016132 0.009569 0.009479
6.18693 5.17994 8.48432 -0.045419 -0.074619 0.096761
8.57370 6.69623 11.23970 -0.003065 0.137803 -0.082841
5.68035 7.66534 7.83133 -0.095932 0.068947 0.167552
8.15779 9.09414 12.18595 0.003434 -0.235125 -0.115187
8.93615 8.75936 9.59118 -0.006437 -0.034022 0.139078
6.53822 8.13208 10.33226 -0.053916 0.011683 -0.006690
7.74532 6.50893 13.79207 -0.091970 -0.049865 0.007501
5.37198 5.48893 13.23771 -0.127859 0.001176 0.004402
6.15033 9.98243 1.32192 0.070291 -0.065422 0.025059
8.51103 11.33035 4.04216 -0.010939 -0.055294 0.173525
5.66900 12.38941 0.43828 0.063510 -0.061927 -0.056629
8.67579 13.15918 2.10533 0.324197 -0.249554 -0.269467
6.34635 12.57066 3.05013 -0.138431 0.236494 -0.079066
7.90156 11.25265 6.69165 -0.103530 -0.065402 0.062845
6.38615 10.09408 8.56381 -0.127554 -0.258545 0.171505
8.56904 11.50066 11.30149 0.054002 -0.049924 0.036017
5.70920 12.43193 7.65308 -0.051048 0.097176 0.147230
7.94508 13.88972 12.12364 -0.027879 0.086127 0.154318
8.96727 13.60120 9.66096 -0.040754 -0.071894 0.135830
6.54175 12.73132 10.20582 -0.066854 0.028751 -0.074514
7.81297 11.09147 13.90935 0.067949 -0.108706 -0.079068
5.46160 10.41930 13.08199 -0.113423 0.015391 -0.070093
10.65110 0.49251 1.41565 0.065187 0.152172 -0.196070
13.55045 2.08319 4.00669 -0.055752 0.103130 0.056256
12.92625 4.49663 4.81537 -0.095910 0.020369 -0.087970
13.81717 4.10576 2.30641 0.027254 0.007448 -0.089984
11.42637 3.31464 2.95828 -0.161678 0.146179 -0.191694
10.13955 0.92164 6.17272 0.270481 -0.033036 0.266683
11.10816 0.48558 8.64423 -0.011846 -0.195092 0.348510
13.32523 1.74873 11.36005 -0.053543 0.119891 0.038556
10.34861 2.87608 7.93892 0.074336 0.182909 0.272233
12.96452 4.15277 12.24931 0.006630 0.128738 0.067955
13.73876 3.71074 9.60177 -0.006266 -0.072810 0.075912
11.32725 3.21507 10.41854 0.179545 0.021917 0.194188
12.49969 1.29466 13.96561 0.090097 -0.097516 -0.031026
10.13462 0.65297 13.09914 0.055197 -0.001637 0.040508
11.04069 5.46732 1.36617 0.075979 0.007776 -0.148095
13.40446 7.01016 4.22727 0.064005 0.049435 0.019336
10.49689 7.79980 0.35490 0.020105 -0.206236 -0.018188
12.47375 9.41290 4.83196 0.025288 -0.077244 -0.036335
11.32413 7.99381 2.90990 -0.204643 -0.054230 -0.133813
12.50555 6.36225 6.68744 0.073148 -0.081130 0.018337
10.09824 5.41814 6.27400 0.088811 0.071597 0.083823
11.14712 5.25789 8.71711 0.014402 -0.027890 0.133044
10.49224 7.62093 7.79002 -0.004861 0.066850 0.079133
13.04963 9.03849 12.20249 -0.061964 -0.245094 -0.139509
13.77295 8.97150 9.56440 -0.055388 -0.034947 0.058902
11.38270 8.18302 10.29692 -0.006873 -0.028618 0.089112
12.56781 6.36595 13.75891 0.134029 -0.082101 -0.138580
10.14991 5.70400 13.15036 0.100487 0.083605 0.122356
10.87997 10.14674 1.31343 0.017699 -0.107701 -0.082810
13.64111 11.73775 4.30496 -0.041614 0.105895 -0.047521
10.53759 12.52269 0.37693 0.329628 0.015828 -0.175691
12.89618 14.12871 4.90936 -0.059021 0.244209 0.048522
13.71454 13.56404 2.34374 0.023419 -0.058698 -0.014776
12.57721 11.30627 6.76248 -0.123282 -0.092824 0.067559
10.26456 10.57051 5.94317 -0.095797 0.163812 0.070317
10.94882 10.09695 8.51756 0.018456 -0.132006 0.106330
13.41084 11.40899 11.28089 0.067055 -0.146770 -0.014384
10.44303 12.52972 7.75147 0.048903 -0.063090 0.069187
13.00685 13.74177 12.18249 -0.003052 0.096901 0.135220
13.75192 13.44367 9.54941 -0.016798 -0.015391 0.111114
11.36829 12.78880 10.29624 -0.004257 0.024273 0.027986
12.60326 11.08057 13.88038 0.151972 -0.071157 -0.108287
10.20986 10.47073 13.08823 0.072277 -0.009573 -0.109228
4.03631 1.75494 3.82431 -0.095400 0.011498 -0.057764
4.03928 6.61480 11.06223 -0.108174 0.064822 -0.025196
0.58054 9.99872 5.98934 -0.194394 0.421188 -0.039185
7.71178 2.15377 6.89775 -0.168232 -0.378127 -0.044291
6.56171 7.67578 3.20674 -0.106142 0.031029 0.087116
8.32827 14.12080 4.56523 -0.200260 0.176339 -0.115655
5.51743 10.12251 5.83720 -0.001537 0.185518 -0.046350
10.36107 3.03122 0.21086 -0.028432 0.123545 -0.136306
12.67346 2.00145 6.74796 0.041821 -0.109902 0.150042
13.70979 9.20184 2.25932 0.070604 -0.038957 -0.113739
13.59668 6.54978 10.98456 -0.070640 -0.067593 0.035112
11.22530 12.58137 3.19197 -0.034537 0.124298 0.023042
3.58438 1.16514 3.01480 -0.011655 -0.038090 0.032973
3.67413 6.03739 10.20350 -0.026608 0.012361 0.130996
0.48368 8.96281 6.31719 -0.004107 -0.041592 0.060649
7.55069 3.18554 6.56267 0.060601 -0.038761 -0.124605
6.71276 6.64160 2.85349 -0.133672 0.045906 -0.021396
8.11033 0.38093 3.68837 -0.112560 0.175828 -0.143755
5.51153 9.06594 6.13333 0.131307 -0.051571 -0.045271
10.83752 3.58636 13.76864 0.015753 -0.026981 0.090720
12.52583 3.04403 6.43455 0.082575 0.049930 0.051686
13.88272 10.23857 2.58618 -0.090444 0.024770 0.021036
13.15041 5.95430 10.17800 -0.037510 -0.055002 0.026787
11.32427 11.52185 2.91944 -0.083857 -0.070783 -0.057804
5.11505 1.77641 3.62383 0.045435 0.052116 -0.057992
5.12465 6.69609 10.93142 0.026752 0.007244 -0.051143
1.13947 9.97019 5.05007 0.112389 -0.008472 -0.016024
8.29529 2.21323 7.82299 0.111442 -0.067771 -0.111310
5.90869 7.58445 4.08570 0.029013 0.008969 -0.079068
9.41805 13.96708 4.41777 0.071546 0.051841 0.087447
6.09156 10.19545 4.90561 0.076250 0.021952 0.032696
9.27777 3.07504 0.01759 0.054830 -0.107968 -0.089988
13.31117 2.02976 7.63939 0.104452 0.063561 -0.064353
13.08033 9.26804 1.35742 0.074884 0.015962 0.160399
0.29935 6.57331 10.80093 -0.008820 0.053747 -0.086441
10.66225 12.55782 4.13422 -0.095885 0.075610 -0.088547
-----------------------------------------------------------------------------------
total drift: -0.014677 0.005256 -0.025896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.8270466700 eV
energy without entropy= -1790.8839665308 energy(sigma->0) = -1790.84601996
d Force = 0.5808296E-02[ 0.594E-03, 0.110E-01] d Energy = 0.5766037E-02 0.423E-04
d Force = 0.1713818E+00[ 0.191E+00, 0.152E+00] d Ewald = 0.1714149E+00-0.331E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.8911184E-02 (-0.7266404E+01)
number of electron 1152.0000084 magnetization
augmentation part 77.1967113 magnetization
free energy = -0.179081814162E+04 energy without entropy= -0.179087875968E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1384045E+00 (-0.1570751E+00)
number of electron 1152.0000084 magnetization
augmentation part 77.2139006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
0.8497
free energy = -0.179095654611E+04 energy without entropy= -0.179101935069E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1121602E-01 (-0.3106704E-02)
number of electron 1152.0000084 magnetization
augmentation part 77.2046031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
1.0073 1.8171
free energy = -0.179094533009E+04 energy without entropy= -0.179101111137E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6720485E-02 (-0.2799600E-02)
number of electron 1152.0000084 magnetization
augmentation part 77.2003781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.0392 0.9435 0.7543
free energy = -0.179093860961E+04 energy without entropy= -0.179101035950E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2927056E-03 (-0.1109681E-02)
number of electron 1152.0000084 magnetization
augmentation part 77.1999822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0711
2.1291 0.8415 0.6569 0.6569
free energy = -0.179093890231E+04 energy without entropy= -0.179101224555E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2621147E-03 (-0.1598486E-03)
number of electron 1152.0000084 magnetization
augmentation part 77.2000191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
2.1302 0.9007 0.9007 0.7546 0.7546
free energy = -0.179093864020E+04 energy without entropy= -0.179101256145E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2328564E-03 (-0.4902222E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2006584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.2916 1.1818 1.1818 0.8723 0.8723 0.5038
free energy = -0.179093840734E+04 energy without entropy= -0.179101312680E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3083315E-03 (-0.5214686E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2009368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
2.5381 1.3478 1.3478 0.7927 0.7927 0.8017 0.4534
free energy = -0.179093809901E+04 energy without entropy= -0.179101495055E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1287667E-03 (-0.3324481E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2012412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.5720 1.4256 1.4256 1.0233 1.0233 0.8118 0.8118 0.4491
free energy = -0.179093797024E+04 energy without entropy= -0.179101655906E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1192078E-03 (-0.2714531E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2008991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.8962 1.9669 1.3543 1.3543 1.0726 0.8747 0.7877 0.7877 0.4503
free energy = -0.179093785104E+04 energy without entropy= -0.179101871895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.7540411E-04 (-0.1633195E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2013294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
3.6494 2.2716 1.5279 1.5279 0.7983 0.7983 0.9790 0.9790 0.4513 0.6709
free energy = -0.179093777563E+04 energy without entropy= -0.179102058499E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9010889E-04 (-0.8159740E-05)
number of electron 1152.0000084 magnetization
augmentation part 77.2012571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
4.3346 2.3454 1.4270 1.4270 1.0216 1.0216 0.7930 0.7930 0.4508 0.7715
0.7715
free energy = -0.179093768552E+04 energy without entropy= -0.179102322708E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1541694E-04 (-0.2882970E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2008372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3174
4.5347 2.3561 1.5313 1.5313 0.9470 0.9470 0.8687 0.8687 0.7742 0.7742
0.4508 0.2241
free energy = -0.179093767011E+04 energy without entropy= -0.179102462111E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.2330955E-04 (-0.3152843E-05)
number of electron 1152.0000084 magnetization
augmentation part 77.2010279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
4.5665 2.3481 1.5242 1.5242 0.9545 0.9545 0.8618 0.8618 0.7684 0.7684
0.4508 0.2718 0.2718
free energy = -0.179093764680E+04 energy without entropy= -0.179102562941E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.1696697E-04 (-0.3066080E-05)
number of electron 1152.0000084 magnetization
augmentation part 77.2010812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6099
7.7376 2.4067 2.0087 2.0087 1.2519 1.2519 0.8076 0.8076 0.9209 0.9209
0.7721 0.7721 0.4508 0.4212
free energy = -0.179093762983E+04 energy without entropy= -0.179102642191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1854674E-03 (-0.2664442E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2012709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7859
11.6192 2.4672 1.9267 1.9267 1.3196 1.3196 0.9824 0.9824 0.7928 0.7928
0.7920 0.4509 0.5410 0.5410 0.3347
free energy = -0.179093744436E+04 energy without entropy= -0.179103329933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2604091E-04 (-0.5141412E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2012508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
12.2564 2.4986 1.8341 1.8341 1.3035 1.3035 0.9995 0.9995 0.7891 0.7891
0.7742 0.4512 0.4797 0.4797 0.3578 0.3578
free energy = -0.179093741832E+04 energy without entropy= -0.179103554198E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1829887E-04 (-0.1410253E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2011419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
11.7149 2.5163 1.7936 1.7936 1.3093 1.3093 0.9782 0.9782 0.7925 0.7925
0.7655 0.6002 0.4506 0.4375 0.3710 0.3710 0.2200
free energy = -0.179093743662E+04 energy without entropy= -0.179103533486E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3633651E-04 (-0.2257600E-06)
number of electron 1152.0000084 magnetization
augmentation part 77.2010744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6231
11.4612 1.8695 2.4796 1.7420 1.7420 1.5838 1.1295 0.9950 0.9950 0.7921
0.7921 0.7845 0.6700 0.6700 0.4508 0.4243 0.3174 0.3174
free energy = -0.179093747296E+04 energy without entropy= -0.179103364748E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5953264E-04 (-0.1398367E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2009272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7002
8.3082 7.2218 2.4918 1.6994 1.6994 1.6877 1.0978 1.0430 1.0430 0.7912
0.7912 0.7272 0.7272 0.7293 0.7293 0.4508 0.4222 0.3220 0.3220
free energy = -0.179093753249E+04 energy without entropy= -0.179103033896E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7712301E-04 (-0.3701536E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2006963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
7.7401 6.7757 2.5082 1.7506 1.6559 1.6559 1.1027 1.0456 1.0456 0.7922
0.7922 0.7454 0.7454 0.7383 0.7383 0.4508 0.4242 0.3233 0.3233 0.2240
free energy = -0.179093760961E+04 energy without entropy= -0.179102437070E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 22) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.8298097E-04 (-0.6848403E-04)
number of electron 1152.0000084 magnetization
augmentation part 77.2008436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
7.7448 6.7352 2.5245 1.6881 1.6091 1.6091 1.2403 1.0013 1.0013 0.7916
0.7916 0.7432 0.7432 0.7488 0.7488 0.4508 0.4222 0.3229 0.3229 0.2498
0.0813
free energy = -0.179093769259E+04 energy without entropy= -0.179102365159E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 23) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.3232635E-05 (-0.2843980E-05)
number of electron 1152.0000084 magnetization
augmentation part 77.2008436 magnetization
free energy = -0.179093769583E+04 energy without entropy= -0.179102369888E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 1.1291 XC(G=0): -8.8766 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14150.07443-13999.93494-12784.74046 117.05734 121.03873 -138.70056
Hartree 8764.35502 8911.15421 8867.95371 48.52665 58.51839 -54.75553
E(xc) -5285.80272 -5285.16064 -5284.15519 0.46730 0.11112 -0.23767
Local -11416.77682-11710.66690-12726.37695 -150.78145 -176.62429 183.55105
n-local -1044.57856 -1054.33566 -986.41428 -2.90821 3.14746 -0.99454
augment 555.41155 556.67051 541.22139 -0.28150 -0.18831 0.75063
Kinetic 21077.01973 21077.53050 20790.98464 -9.83089 -4.87619 14.49313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 36.7533420 32.4566432 -44.3275862 2.2492232 1.1269026 4.1065086
in kB 19.8029896 17.4878945 -23.8840519 1.2118991 0.6071840 2.2126191
external PRESSURE = 4.4689441 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.900E+01 0.676E+01 0.275E+02 0.136E-11 0.264E-12 -.398E-12 0.902E+01 -.667E+01 -.276E+02 -.127E-01 0.190E-02 0.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47951 1.41529 0.07047 -0.048090 -0.020597 -0.029851
3.94202 0.83449 5.40147 -0.006778 -0.052761 -0.038276
0.97160 3.88771 1.80597 -0.001667 0.003823 -0.022145
3.37476 3.43013 3.58824 -0.035913 -0.045474 0.054439
1.55499 1.39363 7.17694 -0.140512 -0.036932 0.002104
3.88831 0.91391 12.64313 -0.038663 -0.018549 0.054314
0.89352 3.73146 9.04755 -0.056659 -0.101509 0.188478
3.23034 3.32960 10.96924 -0.017238 -0.044443 -0.146678
1.50022 6.22015 -0.00043 -0.032511 -0.026076 0.074404
3.82826 5.74294 5.48853 -0.145488 -0.073362 -0.000994
0.96685 8.64839 1.70239 -0.126684 0.069534 0.041681
3.17473 8.10013 3.62290 -0.116693 0.058175 -0.136302
1.43081 6.20888 7.32140 -0.018261 -0.072360 -0.099375
3.86129 5.68411 12.62448 0.016952 0.104788 0.053232
0.93005 8.71756 9.10865 0.035818 -0.158819 -0.094460
3.33869 8.26857 10.82143 0.132719 -0.023485 0.013214
1.62039 11.02567 -0.00145 -0.005933 0.097587 -0.051962
3.80262 10.47560 5.37202 0.107035 -0.083641 -0.042611
0.87597 13.40866 1.86086 -0.027489 0.025063 0.080742
3.22281 12.86160 3.64026 0.099742 -0.192646 -0.238879
1.52862 10.94403 7.24149 -0.010605 0.182839 -0.015683
3.94648 10.62327 12.53774 -0.199205 0.153591 0.007412
0.88719 13.36048 8.97427 0.057625 -0.080561 0.033229
3.31151 12.95976 10.77153 -0.112311 -0.048874 -0.003958
6.25311 1.33810 0.11184 -0.150899 -0.068625 0.005266
8.64896 1.25232 5.59015 0.012538 -0.231276 -0.204214
5.73958 3.84863 1.81304 0.162762 -0.098032 0.070894
8.12606 3.57003 3.64070 0.146422 0.079794 0.022785
6.08543 1.49212 7.37303 0.213165 -0.008284 -0.062642
8.59843 0.89309 12.63408 -0.172611 0.009778 0.065367
5.54266 3.81836 9.11169 0.098275 -0.129189 0.047952
8.01701 3.41270 10.93031 0.095024 -0.050525 -0.063158
6.25935 6.21345 0.00313 -0.082787 -0.177601 0.118068
8.71570 5.85153 5.54972 -0.050431 0.076007 -0.081455
5.62773 8.52425 1.85125 0.096566 -0.116135 0.157678
8.23478 8.13271 3.75400 -0.033349 -0.053496 -0.094493
6.24155 6.25478 7.27073 -0.061078 -0.000834 -0.123677
8.62332 5.82816 12.60662 -0.018402 -0.109577 0.127216
5.68668 8.72700 9.07751 0.162227 -0.035882 -0.149026
8.07601 8.18748 10.84534 0.090642 0.066518 -0.127060
6.26801 10.93344 0.01516 0.033298 0.197360 0.032720
8.72043 10.56391 5.46338 0.006481 0.055678 0.128031
5.56036 13.26610 1.79514 -0.039193 0.124268 0.036618
7.90705 12.72936 3.48403 0.098167 0.208324 0.006081
6.36113 11.00694 7.20935 -0.106580 0.047617 -0.179320
8.66195 10.56190 12.62173 0.190951 0.135246 0.023171
5.67248 13.36338 8.98386 -0.038493 -0.149163 -0.032121
8.01799 12.93756 10.81499 0.144755 0.071401 -0.045097
10.91429 1.30605 0.01712 -0.018092 -0.049764 0.120126
13.54603 1.17006 5.36866 -0.173798 -0.084410 -0.035666
10.50910 3.97203 1.76795 -0.046422 0.029165 0.041393
12.93448 3.50425 3.52163 0.038598 0.107567 -0.091147
11.05098 1.51418 7.39197 0.023206 -0.112253 -0.240291
13.41462 0.82868 12.70846 0.087140 0.022780 -0.013356
10.46327 3.86331 9.21727 -0.078758 -0.102084 0.195963
12.86997 3.22603 10.91887 0.113614 -0.043872 -0.210859
11.06660 6.32044 -0.02151 -0.071575 0.033500 -0.094831
13.42438 5.92271 5.41495 -0.037233 0.006287 0.085801
10.40716 8.64825 1.74294 -0.004669 -0.090659 -0.038709
12.75259 8.37828 3.59253 0.059971 0.105406 -0.079964
11.05203 6.15735 7.37141 -0.017978 0.125190 -0.055540
13.48192 5.67071 12.58286 0.107699 0.050710 0.102679
10.45791 8.65335 9.04834 0.143912 -0.050308 0.010843
12.94119 8.23491 10.78337 -0.019635 -0.054830 0.060785
11.05381 11.04956 14.34389 0.034743 -0.022601 0.023066
13.35057 10.64578 5.47598 -0.005823 0.027145 0.046248
10.27916 13.31507 1.77806 -0.085035 -0.075740 -0.021246
12.91040 13.06718 3.68389 -0.083248 -0.037622 -0.055055
11.04447 11.11358 7.26698 0.068179 0.104357 -0.199842
13.51374 10.52270 12.64169 0.064387 -0.025699 0.042901
10.48101 13.43994 9.09797 0.004211 -0.070484 0.081991
12.90522 12.86708 10.81907 -0.136953 -0.032722 -0.022831
1.44433 0.47259 1.39199 -0.003613 0.036172 0.019260
0.98832 2.88879 0.52455 0.034111 -0.078936 -0.007845
3.39948 4.25388 5.00769 0.095033 0.003734 -0.034784
4.25605 4.15978 2.39467 -0.014652 0.010551 0.031726
1.83144 3.33765 3.06544 0.116317 0.020299 0.081943
3.07298 1.43699 6.64379 -0.099501 -0.044823 0.031506
0.69678 0.90773 5.88105 0.017338 0.008799 0.016333
1.37039 0.45392 8.49400 -0.022880 0.078047 -0.085927
3.83667 1.87777 11.33300 0.005878 0.054732 0.019588
1.09165 2.87760 7.68341 0.080088 -0.146549 -0.043257
3.19978 4.21175 12.33023 -0.066233 0.054889 0.013884
4.12451 4.08645 9.84074 0.035325 -0.048715 -0.074363
1.75910 3.17344 10.30345 0.000185 0.049753 0.125187
2.99943 1.46846 13.88420 -0.002792 0.019014 -0.016899
0.57016 0.84576 13.23255 0.000632 -0.009318 0.042947
1.57991 5.30583 1.34149 0.058189 0.158640 -0.212231
3.71062 6.67098 4.16342 -0.056361 -0.071899 0.034191
0.87280 7.64766 0.42078 -0.049395 0.009650 0.022677
3.10790 9.05127 4.93997 0.008421 -0.082077 -0.009125
4.12028 8.70014 2.44698 -0.016035 0.004806 0.027885
1.70041 7.92167 2.97386 0.170778 0.147859 0.018501
2.96128 6.26543 6.77078 -0.009576 -0.156012 -0.038329
0.53751 5.73861 6.04048 0.072440 0.089190 0.077237
1.31602 5.24216 8.62924 -0.050786 0.043169 -0.001941
0.97225 7.66542 7.85132 -0.068912 0.171632 0.159774
3.36073 9.16140 12.17900 -0.010950 -0.109349 -0.045448
4.17316 8.98867 9.58738 -0.094826 -0.018835 0.073640
1.78192 8.12389 10.35848 -0.160338 0.063966 -0.080443
2.99154 6.42627 13.78306 -0.011966 -0.022318 -0.012651
0.59629 5.53239 13.22295 -0.070575 0.048219 -0.001233
1.81427 9.95772 1.19806 0.035473 -0.058045 0.085832
3.69987 11.36252 4.00708 -0.092782 0.078347 -0.010966
1.00336 12.40026 0.59943 -0.076176 0.017353 0.034169
3.43522 13.71468 5.00149 0.006943 0.081889 0.092613
4.02355 13.39503 2.30838 -0.048694 -0.052414 0.135096
1.67125 12.87613 3.17810 0.008255 0.071131 0.004998
3.03778 11.14138 6.64646 0.023563 -0.034261 0.024829
1.58960 10.11191 8.64615 0.023454 0.057492 -0.075177
3.91454 11.51010 11.17106 -0.002173 -0.140853 0.189724
0.95474 12.41954 7.64884 0.018621 -0.092942 0.036864
3.37486 13.85029 12.13105 -0.050412 -0.000860 -0.081004
4.15579 13.57727 9.53080 0.157298 -0.085394 -0.120335
1.78522 12.83653 10.23385 -0.091304 0.057419 -0.059270
3.07094 11.31888 13.71896 0.097499 0.007429 -0.093258
0.65721 10.47463 13.18897 0.009957 0.027942 -0.004997
6.13020 0.37006 1.42159 -0.044020 -0.025514 0.006310
8.80759 2.26378 4.28217 0.157106 0.176801 0.093554
5.73239 2.80538 0.57008 -0.087097 -0.064910 0.012979
7.93996 4.59124 4.89371 -0.077963 0.093066 -0.017510
9.01703 4.14843 2.42025 -0.003073 0.049658 0.164873
6.64887 3.24892 3.03583 0.001499 0.007908 -0.012496
5.43965 0.77398 6.05486 -0.011163 0.072565 0.083253
6.27062 0.42795 8.59437 0.039532 0.139566 -0.078381
8.53653 1.94856 11.39452 -0.010441 0.099032 0.023778
5.19279 2.74418 7.94897 0.166745 -0.030798 -0.064583
8.02555 4.35292 12.26111 -0.017329 0.021111 0.012123
8.96076 4.09226 9.78584 0.018063 -0.042058 0.082334
6.54737 3.25452 10.26603 -0.055309 0.057243 -0.048858
7.78609 1.41758 13.96287 0.083367 -0.018365 -0.108306
5.40340 0.81116 13.20896 -0.021704 0.009621 0.041032
6.41641 5.22447 1.29686 0.025666 0.165829 -0.202519
9.06404 6.83063 4.30273 0.027163 -0.101862 0.129681
5.59082 7.59928 0.49802 0.040089 -0.052062 -0.002256
8.24914 9.06007 5.10495 0.022044 0.134636 0.015601
8.92750 8.74170 2.40084 0.056938 -0.053131 -0.026903
7.75416 6.47117 6.71980 0.026628 -0.052873 -0.019112
5.37019 5.75584 5.98888 0.110904 0.036082 0.127760
6.18195 5.17537 8.48114 -0.058567 -0.143672 0.106985
8.57268 6.69177 11.23552 -0.013460 0.126308 -0.072862
5.67621 7.66438 7.83451 -0.082318 0.005496 0.108156
8.16267 9.08953 12.18749 -0.012710 -0.229010 -0.131026
8.93646 8.75454 9.59102 -0.042543 -0.015352 0.131396
6.53919 8.13430 10.33104 -0.005775 -0.015498 0.044668
7.74147 6.51406 13.78743 -0.113701 -0.067107 0.000376
5.36722 5.48556 13.24075 -0.020206 0.049414 0.093027
6.15284 9.97741 1.32423 0.083732 -0.038612 0.021059
8.49980 11.32705 4.04681 -0.085140 0.150501 0.002534
5.67156 12.38781 0.44482 0.119025 -0.194288 -0.077890
8.67386 13.12633 2.07738 0.066825 -0.234495 -0.036791
6.33846 12.58170 3.06022 0.154398 0.180431 0.089829
7.89683 11.25271 6.69057 0.000376 -0.066603 0.041555
6.38086 10.09032 8.56189 -0.049504 -0.031710 -0.020676
8.56906 11.49908 11.30117 0.036010 -0.097851 0.072277
5.70564 12.43056 7.64628 -0.033090 0.083479 0.133754
7.93939 13.88928 12.12362 -0.041167 -0.000370 0.038497
8.96352 13.59795 9.66347 0.070116 -0.038331 0.032471
6.54135 12.72299 10.20154 -0.196799 0.055513 -0.187519
7.81594 11.08563 13.90917 -0.095773 -0.080009 0.048541
5.45950 10.42153 13.07911 0.141783 0.020884 0.121355
10.64364 0.49078 1.41856 -0.010324 0.031362 -0.084391
13.55146 2.09157 4.01023 -0.019817 -0.000817 0.106457
12.92724 4.50364 4.81253 -0.094928 0.070441 -0.050053
13.82493 4.11045 2.30420 -0.073817 -0.036760 0.034164
11.42840 3.31815 2.94995 0.123506 0.092071 0.046500
10.13510 0.91977 6.18889 0.160050 -0.026305 0.181316
11.11029 0.48649 8.65830 -0.013093 0.036080 0.093750
13.31863 1.74664 11.36483 -0.000392 -0.035159 0.139981
10.35040 2.87882 7.94826 -0.028234 0.098844 0.093623
12.96422 4.15446 12.24764 -0.003788 0.000925 0.042097
13.73483 3.69949 9.59977 0.003054 -0.061337 0.068083
11.32684 3.21231 10.42851 -0.110310 0.116980 -0.068884
12.49725 1.27963 13.97159 0.026044 -0.090142 -0.011615
10.12920 0.64947 13.10228 0.028120 -0.037360 -0.004023
11.04220 5.46623 1.36322 0.055148 -0.013026 -0.115293
13.40739 7.01906 4.22874 0.040730 0.162526 -0.043117
10.49386 7.79780 0.35184 0.002403 -0.105005 0.137927
12.47212 9.42179 4.82424 0.015887 -0.099197 0.016094
11.32633 7.99632 2.90534 0.005856 -0.089624 0.072098
12.50351 6.35895 6.68805 0.115740 -0.073543 -0.022548
10.09842 5.41429 6.27969 -0.030766 0.043189 0.026264
11.14946 5.25508 8.72489 0.001088 0.029998 0.050482
10.49139 7.61751 7.79088 0.006774 0.027895 0.045015
13.04823 9.03107 12.20570 0.001805 -0.097818 -0.041198
13.77506 8.97170 9.57041 0.080021 -0.004810 -0.043083
11.38564 8.18405 10.29733 -0.192407 0.021454 -0.064650
12.56874 6.36136 13.75197 -0.111797 -0.038245 -0.006922
10.14520 5.70296 13.15121 0.034030 0.047916 0.050267
10.87842 10.14073 1.31212 0.057458 0.049069 -0.079956
13.64550 11.74644 4.30987 -0.009145 -0.010176 -0.011685
10.55250 12.52478 0.37199 0.331709 -0.010379 -0.111742
12.89482 14.13604 4.90939 -0.057765 0.199895 0.009785
13.71230 13.56858 2.34353 -0.031459 -0.076308 0.024157
12.57550 11.30574 6.76478 0.012706 -0.179682 -0.083013
10.26558 10.58048 5.94021 -0.302385 0.129610 -0.042607
10.94315 10.09739 8.51631 0.018770 -0.096962 0.044188
13.40879 11.40093 11.27937 0.054131 -0.073065 -0.049834
10.44015 12.52992 7.75323 0.033981 0.011468 0.068942
13.01020 13.73717 12.18396 -0.022526 -0.034700 0.034461
13.74829 13.43542 9.54813 0.065189 0.010928 0.055113
11.36667 12.78303 10.29695 -0.042514 0.046991 -0.001575
12.61004 11.07874 13.87974 0.007432 -0.085560 -0.010308
10.21244 10.47134 13.08866 -0.022413 -0.002686 -0.125173
4.03720 1.75331 3.82138 -0.035338 0.004667 -0.010108
4.03514 6.61515 11.06321 0.082904 0.063505 0.000152
0.58192 10.00288 5.98457 -0.198754 0.000263 0.014124
7.70729 2.14918 6.90053 -0.081673 -0.108595 0.070958
6.55891 7.67571 3.21593 -0.015262 0.041653 0.093856
8.34579 14.13688 4.53530 -0.071471 0.320808 -0.124678
5.52338 10.12669 5.82855 -0.113363 0.016323 -0.007249
10.36208 3.02798 0.20987 -0.082030 0.084815 -0.053225
12.67555 2.00181 6.75249 -0.012040 0.011930 0.136532
13.70929 9.20732 2.25503 0.102048 0.030436 -0.099537
13.59356 6.54801 10.98012 0.014321 -0.072474 0.061954
11.22031 12.58460 3.19795 -0.014427 0.094381 0.026773
3.58543 1.16034 3.01433 -0.024939 -0.020104 0.032060
3.66699 6.03829 10.20833 -0.059569 -0.015717 0.076508
0.48872 8.95764 6.31130 -0.001042 0.191039 0.005527
7.55206 3.18723 6.56985 0.056079 -0.135291 -0.125164
6.70125 6.64156 2.86197 -0.099942 0.008538 -0.034655
8.12720 0.39639 3.65527 -0.126488 0.154397 -0.081889
5.52709 9.06616 6.12135 0.117710 0.021036 -0.057871
10.84093 3.58416 13.77224 0.053553 -0.011427 0.050812
12.53954 3.04995 6.44109 0.063296 -0.037032 0.074000
13.87449 10.24641 2.57949 -0.056728 0.014813 0.021074
13.14808 5.94984 10.17726 -0.068375 -0.062084 -0.010359
11.31350 11.52197 2.93278 -0.070580 -0.058902 -0.072655
5.11619 1.77763 3.61478 0.009025 0.039981 -0.039216
5.12326 6.69291 10.92400 -0.078534 -0.000537 -0.023489
1.14254 9.97056 5.04849 0.119908 0.009912 -0.091820
8.29157 2.21558 7.82848 0.058625 -0.108814 -0.169720
5.90317 7.58354 4.09128 0.019629 0.027533 -0.043752
9.43930 13.98797 4.38694 -0.024898 0.061235 0.121883
6.09796 10.20374 4.89957 0.077438 0.047826 -0.026115
9.27931 3.07566 0.00975 0.078506 -0.116305 -0.076339
13.31741 2.02891 7.64077 0.088165 0.040259 -0.040283
13.07850 9.27441 1.35526 0.063061 -0.012573 0.133397
0.29641 6.57256 10.79068 -0.042924 0.051451 -0.063851
10.66089 12.56113 4.14378 -0.076740 0.097153 -0.113839
-----------------------------------------------------------------------------------
total drift: 0.012887 0.095103 -0.027802
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.9376958258 eV
energy without entropy= -1791.0236988823 energy(sigma->0) = -1790.96636351
d Force = 0.1097394E+00[ 0.482E-01, 0.171E+00] d Energy = 0.1106492E+00-0.910E-03
d Force =-0.5776926E+01[-0.555E+01,-0.600E+01] d Ewald =-0.5775615E+01-0.131E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.110649 1 .order -0.109739 -0.171263 -0.048216
(g-gl).g = 0.481E+00 g.g = 0.516E+00 gl.gl = 0.456E+00
g(Force) = 0.516E+00 g(Stress)= 0.000E+00 ortho = 0.533E-02
gamma = 1.05494
trial = 0.32835
opt step = 0.44965 (harmonic = 0.45702) maximal distance =0.03264072
next E = -1790.946647 (d E = -0.11960)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.6606203E-02 (-0.9912461E+00)
number of electron 1152.0000087 magnetization
augmentation part 77.1985872 magnetization
free energy = -0.179093108639E+04 energy without entropy= -0.179102018662E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1839171E-01 (-0.2125303E-01)
number of electron 1152.0000087 magnetization
augmentation part 77.2021393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
0.8516
free energy = -0.179094947810E+04 energy without entropy= -0.179104258980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1852486E-02 (-0.4714417E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2006215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
1.0269 1.7290
free energy = -0.179094762562E+04 energy without entropy= -0.179104524356E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2002521E-02 (-0.3431014E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2008533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
2.0481 0.9667 0.7058
free energy = -0.179094562310E+04 energy without entropy= -0.179105332725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.4487787E-03 (-0.3484322E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.1999442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
2.0531 0.8999 0.5399 0.5399
free energy = -0.179094517432E+04 energy without entropy= -0.179105800664E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1836340E-03 (-0.5473011E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2000850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
2.0599 0.8415 0.8415 0.4208 0.4208
free energy = -0.179094499068E+04 energy without entropy= -0.179105903946E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.2446075E-04 (-0.2551724E-05)
number of electron 1152.0000087 magnetization
augmentation part 77.2000031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7795
2.0657 0.8392 0.8392 0.4399 0.4399 0.0531
free energy = -0.179094496622E+04 energy without entropy= -0.179105916983E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.7372889E-04 (-0.4083235E-06)
number of electron 1152.0000087 magnetization
augmentation part 77.2000158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
2.0624 0.7133 0.7636 0.7636 0.8320 0.8320 0.3909
free energy = -0.179094503995E+04 energy without entropy= -0.179105863095E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.6978739E-03 (-0.1117928E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2007671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
2.0710 0.9865 0.9865 0.9184 0.9184 0.8850 0.6215 0.5026
free energy = -0.179094573783E+04 energy without entropy= -0.179105369355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4035514E-03 (-0.1575216E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2008667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.1007 1.4185 1.4185 1.0018 1.0018 0.8859 0.6236 0.4548 0.4548
free energy = -0.179094614138E+04 energy without entropy= -0.179105174495E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1068466E-03 (-0.7434340E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2015690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
2.1728 1.5034 1.5034 1.5358 1.5358 1.0132 1.0132 0.7544 0.4784 0.4784
free energy = -0.179094624822E+04 energy without entropy= -0.179105326272E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4637465E-02 (-0.1728284E-02)
number of electron 1152.0000087 magnetization
augmentation part 77.2046963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
2.1530 1.4418 1.4418 1.5853 1.5853 1.0296 1.0296 0.7586 0.4782 0.4782
0.0478
free energy = -0.179095088569E+04 energy without entropy= -0.179107154757E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7801314E-04 (-0.1420937E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2045110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
2.0878 1.7632 1.7632 1.1348 1.1348 1.0655 1.0655 0.7301 0.4728 0.4728
0.4296 0.4296
free energy = -0.179095096370E+04 energy without entropy= -0.179106730632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.2214447E-02 (-0.1569580E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2056348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.3212 1.7455 1.7455 1.6390 1.6390 0.9094 1.0507 1.0507 0.6453 0.6453
0.5281 0.5281 0.4252
free energy = -0.179095317815E+04 energy without entropy= -0.179106938303E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5283460E-03 (-0.1117724E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2050161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
2.3496 1.8432 1.8432 2.3852 1.3153 1.3153 1.4489 1.0771 0.7529 0.7529
0.6911 0.4828 0.4828 0.3633
free energy = -0.179095370649E+04 energy without entropy= -0.179106045317E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 16) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3014052E-02 (-0.5446337E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2023441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.4717 1.8237 1.8237 2.3837 1.3210 1.3210 1.4287 1.0841 0.7475 0.7475
0.6852 0.4823 0.4823 0.3619 0.0650
free energy = -0.179095069244E+04 energy without entropy= -0.179104376471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 17) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.9213350E-03 (-0.3887587E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2017378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
2.4703 1.8239 1.8239 2.3836 1.3213 1.3213 1.4283 1.0838 0.7474 0.7474
0.6855 0.4824 0.4824 0.3621 0.0429 0.0429
free energy = -0.179095161378E+04 energy without entropy= -0.179103995253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 18) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1461230E-03 (-0.7266287E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2019327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0703
1.9669 1.9054 1.9054 2.4230 1.3080 1.3080 1.3138 1.2140 0.4888 0.4888
0.7555 0.7555 0.7067 0.4788 0.4788 0.3492 0.3492
free energy = -0.179095146765E+04 energy without entropy= -0.179103976589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 19) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3950505E-03 (-0.1821791E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2023105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
2.0237 1.8588 1.8588 2.4323 1.3019 1.3019 1.3772 0.6647 1.1803 0.6111
0.6111 0.7487 0.7487 0.7281 0.4799 0.4799 0.3633 0.3633
free energy = -0.179095186271E+04 energy without entropy= -0.179104134262E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 20) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1674474E-03 (-0.2689718E-05)
number of electron 1152.0000087 magnetization
augmentation part 77.2021525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
2.3263 2.3349 2.3349 2.4036 1.2397 1.2397 1.4401 1.2700 1.2700 1.1396
0.8420 0.8420 0.7724 0.7030 0.7030 0.4805 0.4805 0.3751 0.3751
free energy = -0.179095203015E+04 energy without entropy= -0.179104057215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 21) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2777666E-02 (-0.2762499E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2040606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
2.8630 2.2744 2.2744 2.4026 1.2556 1.2556 1.3835 1.2421 1.2421 1.1470
0.8232 0.8232 0.7558 0.7268 0.7268 0.4800 0.4800 0.3714 0.3714 0.2884
free energy = -0.179095480782E+04 energy without entropy= -0.179104071731E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 22) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2936893E-02 (-0.1129625E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2037965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.7915 2.2294 2.2294 2.4137 1.2328 1.2328 1.2251 1.2251 1.4281 0.8583
0.8583 1.1375 0.7334 0.7334 0.7594 0.4792 0.4792 0.3792 0.3920 0.3920
0.2219
free energy = -0.179095774471E+04 energy without entropy= -0.179103656937E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 23) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.7370566E-03 (-0.1420863E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2039101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
2.7696 2.2380 2.2380 2.4145 1.2337 1.2337 1.4310 1.2207 1.2207 1.1358
0.8611 0.8611 0.7624 0.7331 0.7331 0.4792 0.4792 0.3907 0.3907 0.3782
0.1470 0.0808
free energy = -0.179095700766E+04 energy without entropy= -0.179103685977E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 24) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.1512462E-04 (-0.4634104E-05)
number of electron 1152.0000087 magnetization
augmentation part 77.2038563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
2.6717 2.2544 2.2544 2.3961 1.2317 1.2317 1.5044 1.2280 1.2280 1.1044
0.8716 0.8716 0.7685 0.7312 0.7312 0.4793 0.4793 0.3856 0.3856 0.3680
0.3186 0.3186 0.1756
free energy = -0.179095699253E+04 energy without entropy= -0.179103699260E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 25) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1124695E-03 (-0.5856124E-06)
number of electron 1152.0000087 magnetization
augmentation part 77.2039025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
2.5811 2.2819 2.2819 2.3949 1.2849 1.2849 1.6502 1.2427 1.2427 0.7437
0.7437 0.9570 0.9570 1.1053 0.7286 0.7286 0.7408 0.5911 0.4818 0.4818
0.3692 0.3692 0.3778 0.3778
free energy = -0.179095688006E+04 energy without entropy= -0.179103744632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 26) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1612437E-02 (-0.4251608E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2033043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0981
2.9683 2.4094 2.4094 2.3701 1.3560 1.3560 1.7692 1.2406 1.2406 1.0262
1.0262 0.7737 0.7737 1.0755 0.7269 0.7269 0.7541 0.4191 0.4191 0.4816
0.4816 0.4599 0.4599 0.3638 0.3638
free energy = -0.179095526762E+04 energy without entropy= -0.179103737812E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 27) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6423918E-03 (-0.1177865E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2034664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
3.1934 2.5255 2.5255 2.3773 1.3833 1.3833 1.7351 1.2518 1.2518 1.0218
1.0218 0.7877 0.7877 1.0773 0.7582 0.7236 0.7236 0.5421 0.5421 0.5459
0.4810 0.4810 0.3690 0.3690 0.3560 0.3560
free energy = -0.179095591002E+04 energy without entropy= -0.179103665421E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 28) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2520199E-02 (-0.1247497E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2044611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
2.6004 2.5892 2.5892 2.4022 1.4707 1.3561 1.3561 1.7180 1.1430 1.1430
1.2248 1.2248 0.7192 0.7192 1.0599 0.7799 0.7799 0.6965 0.6965 0.6549
0.6549 0.4819 0.4819 0.3684 0.3684 0.3777 0.3777
free energy = -0.179095843022E+04 energy without entropy= -0.179103710736E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 29) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2514374E-02 (-0.6254264E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2039511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
2.6403 2.6403 2.2771 2.2771 2.4080 1.3686 1.3686 1.6836 1.1736 1.1736
1.2250 1.2250 0.7156 0.7156 1.0775 0.7584 0.7584 0.7041 0.7041 0.6926
0.6926 0.4820 0.4820 0.3684 0.3684 0.3774 0.3774 0.2285
free energy = -0.179095591584E+04 energy without entropy= -0.179103719078E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 30) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1926715E-02 (-0.1227671E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2036332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
2.6296 2.6296 2.1700 2.1700 2.4128 1.3642 1.3642 1.6815 1.1657 1.1657
1.2322 1.2322 0.7145 0.7145 1.0762 0.7586 0.7586 0.7019 0.7019 0.6938
0.6938 0.4820 0.4820 0.3684 0.3684 0.3778 0.3778 0.1782 0.2731
free energy = -0.179095398913E+04 energy without entropy= -0.179103783157E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 31) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3055583E-03 (-0.2981515E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2037485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.8198 2.8198 2.6788 2.6788 2.4482 1.3851 1.3851 1.6999 1.2241 1.2241
1.1641 1.1641 0.7107 0.7107 1.0846 0.6957 0.6957 0.7371 0.7371 0.7052
0.7052 0.4820 0.4820 0.3681 0.3681 0.3764 0.3764 0.3699 0.3699 0.2541
free energy = -0.179095368357E+04 energy without entropy= -0.179103816000E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 32) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.4244757E-02 (-0.3730083E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2022299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
2.9170 2.9170 2.7827 2.7827 2.5087 1.3875 1.3875 1.8220 1.2387 1.2387
1.1153 1.1153 0.7109 0.7109 1.1067 0.6411 0.6411 0.7695 0.7695 0.6942
0.6942 0.6723 0.6723 0.4819 0.4819 0.3685 0.3685 0.3783 0.3783 0.2379
0.2379
free energy = -0.179094943881E+04 energy without entropy= -0.179104191072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 33) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.7216678E-03 (-0.1183393E-03)
number of electron 1152.0000087 magnetization
augmentation part 77.2032772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
2.9662 2.9662 3.0262 3.0262 2.5990 1.3907 1.3907 1.8963 1.2695 1.2695
0.7073 0.7073 1.0568 1.0568 0.8527 0.8527 1.0863 0.8193 0.8193 0.7495
0.7495 0.6958 0.5753 0.5753 0.4829 0.4829 0.3686 0.3686 0.3807 0.3807
0.2323 0.2323
free energy = -0.179095016048E+04 energy without entropy= -0.179104402633E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 34) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4253984E-03 (-0.2550182E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2036476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.9508 2.9508 3.0736 3.0736 2.6635 1.3912 1.3912 1.9591 1.2537 1.2537
0.9802 0.9802 0.7053 0.7053 1.0665 1.0665 1.0858 0.7981 0.7981 0.7821
0.7381 0.7381 0.6442 0.4816 0.4816 0.3685 0.3685 0.3837 0.3837 0.4097
0.4097 0.2421 0.2421
free energy = -0.179094973508E+04 energy without entropy= -0.179104768732E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 35) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2960995E-04 (-0.3058812E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2035967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.9573 2.9573 3.0773 3.0773 2.6531 1.3911 1.3911 1.9428 1.2568 1.2568
0.9712 0.9712 1.0672 1.0672 0.7055 0.7055 1.0862 0.7891 0.7891 0.7916
0.7390 0.7390 0.6333 0.4814 0.4814 0.3685 0.3685 0.4281 0.4281 0.3823
0.3823 0.0592 0.2394 0.2394
free energy = -0.179094970547E+04 energy without entropy= -0.179104838483E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 36) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.3787781E-04 (-0.1869900E-05)
number of electron 1152.0000087 magnetization
augmentation part 77.2035806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0585
2.9561 2.9561 3.0680 3.0680 2.6623 1.3911 1.3911 1.9207 1.2664 1.2664
0.9382 0.9382 1.0513 1.0513 0.7056 0.7056 1.0983 0.7993 0.7993 0.8223
0.7240 0.7240 0.6097 0.4811 0.4811 0.4395 0.4395 0.3685 0.3685 0.3815
0.3815 0.1611 0.1611 0.2352 0.2352
free energy = -0.179094966759E+04 energy without entropy= -0.179104854167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 37) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3399300E-04 (-0.2864115E-06)
number of electron 1152.0000087 magnetization
augmentation part 77.2035586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
2.9563 2.9563 3.0685 3.0685 2.6621 1.3911 1.3911 1.9196 1.2667 1.2667
0.9340 0.9340 1.0510 1.0510 1.0989 0.7056 0.7056 0.7987 0.7987 0.8223
0.7243 0.7243 0.6104 0.4811 0.4811 0.4406 0.4406 0.3685 0.3685 0.3815
0.3815 0.2124 0.2124 0.0781 0.2363 0.2363
free energy = -0.179094963360E+04 energy without entropy= -0.179104859625E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 38) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2950215E-03 (-0.5828458E-06)
number of electron 1152.0000087 magnetization
augmentation part 77.2035856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
2.9510 2.9510 2.9291 2.9291 2.6417 1.3915 1.3915 1.3980 1.9021 1.3179
1.3179 1.0613 1.0613 0.7050 0.7050 1.0085 1.0085 1.0983 0.7519 0.7519
0.7439 0.7439 0.7456 0.7456 0.5853 0.5853 0.5377 0.5377 0.4816 0.4816
0.3791 0.3791 0.3695 0.3695 0.3253 0.2239 0.2239
free energy = -0.179094992862E+04 energy without entropy= -0.179104820845E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 39) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5878404E-03 (-0.1151321E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2034652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
3.2242 3.2242 2.9000 2.9000 2.6276 1.9361 1.3927 1.3927 1.2496 1.2496
1.2586 1.2586 1.0490 1.0490 1.0700 1.0700 0.7057 0.7057 1.0552 0.7977
0.7977 0.8097 0.8097 0.6902 0.6902 0.5910 0.5910 0.5177 0.5177 0.4819
0.4819 0.3789 0.3789 0.3699 0.3699 0.3345 0.2237 0.2237
free energy = -0.179095051646E+04 energy without entropy= -0.179104535850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 40) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2146421E-03 (-0.2705485E-04)
number of electron 1152.0000087 magnetization
augmentation part 77.2037832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
3.2706 3.2706 2.8936 2.8936 2.6307 1.9415 1.3950 1.3950 1.3249 1.3249
1.2602 1.2602 1.0480 1.0480 1.0648 1.0648 0.7057 0.7057 1.0478 0.7957
0.7957 0.8116 0.8116 0.6912 0.6912 0.5921 0.5921 0.5250 0.5250 0.4819
0.4819 0.3789 0.3789 0.3699 0.3699 0.0920 0.3345 0.2237 0.2237
free energy = -0.179095073110E+04 energy without entropy= -0.179104697128E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 41) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.4953006E-05 (-0.1850200E-05)
number of electron 1152.0000087 magnetization
augmentation part 77.2037832 magnetization
free energy = -0.179095072615E+04 energy without entropy= -0.179104641481E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0036 2 -86.5347 3 -86.8435 4 -86.6206 5 -87.0391
6 -87.0445 7 -87.2732 8 -87.0793 9 -86.7439 10 -87.1697
11 -86.3963 12 -86.9454 13 -87.2969 14 -86.5311 15 -87.0110
16 -86.5016 17 -86.8846 18 -86.5251 19 -86.9543 20 -86.9439
21 -86.5351 22 -86.8811 23 -87.0126 24 -86.9432 25 -87.1475
26 -86.3512 27 -87.1088 28 -86.9407 29 -86.4529 30 -87.0038
31 -87.1853 32 -87.1817 33 -87.0244 34 -87.1003 35 -86.6783
36 -86.5886 37 -87.2905 38 -87.1277 39 -87.0892 40 -87.1073
41 -87.0757 42 -87.0062 43 -87.0856 44 -86.7113 45 -86.6356
46 -86.9890 47 -86.9127 48 -86.9441 49 -86.4628 50 -86.4793
51 -86.5054 52 -86.9639 53 -86.4476 54 -86.9554 55 -87.0770
56 -87.0978 57 -87.0425 58 -87.1952 59 -86.9893 60 -86.5385
61 -87.2069 62 -86.5722 63 -87.0707 64 -86.5163 65 -86.9292
66 -86.3712 67 -86.4633 68 -86.3844 69 -86.9264 70 -86.9332
71 -86.9636 72 -86.9453 73 -72.9374 74 -72.9316 75 -72.9719
76 -72.9466 77 -72.8676 78 -72.8681 79 -72.8186 80 -72.9920
81 -73.0838 82 -73.1253 83 -72.9396 84 -73.0901 85 -73.1453
86 -73.0054 87 -72.9665 88 -72.7676 89 -73.0558 90 -72.7199
91 -72.8312 92 -72.8072 93 -72.8114 94 -73.1887 95 -73.1291
96 -73.2434 97 -73.1648 98 -72.8201 99 -72.8783 100 -73.0079
101 -72.7653 102 -72.7753 103 -72.6395 104 -72.7961 105 -72.9459
106 -72.8826 107 -72.9903 108 -72.8736 109 -72.8092 110 -72.8764
111 -72.8462 112 -72.8099 113 -72.9564 114 -72.9059 115 -72.9120
116 -72.8112 117 -72.8748 118 -73.0721 119 -72.7329 120 -73.0745
121 -73.0245 122 -72.8386 123 -73.0884 124 -72.7724 125 -72.7944
126 -73.0557 127 -72.8239 128 -73.0938 129 -73.0668 130 -73.1250
131 -73.0542 132 -73.0075 133 -73.0689 134 -72.7567 135 -72.8973
136 -72.8966 137 -72.9507 138 -73.1182 139 -73.1276 140 -73.3026
141 -73.1102 142 -73.1868 143 -73.0222 144 -73.0403 145 -73.1461
146 -73.0710 147 -72.9141 148 -72.9579 149 -73.0854 150 -72.9700
151 -72.5413 152 -73.0408 153 -72.9246 154 -72.9374 155 -72.9544
156 -72.8460 157 -72.9009 158 -72.9522 159 -72.9083 160 -72.9777
161 -72.9768 162 -72.6927 163 -72.8068 164 -73.0883 165 -72.8823
166 -72.8616 167 -72.6711 168 -72.8516 169 -72.9921 170 -72.8784
171 -73.0124 172 -73.1950 173 -73.0381 174 -72.8650 175 -72.7289
176 -72.8047 177 -72.9824 178 -72.9860 179 -72.5836 180 -72.7280
181 -73.1458 182 -73.1487 183 -73.2133 184 -73.0789 185 -72.8169
186 -72.8869 187 -72.9448 188 -72.9328 189 -73.1010 190 -73.0340
191 -72.5494 192 -72.6927 193 -72.6556 194 -72.8026 195 -72.7687
196 -72.9562 197 -73.0304 198 -72.8519 199 -72.8656 200 -72.8781
201 -72.9367 202 -72.8677 203 -72.9576 204 -72.9105 205 -50.1339
206 -50.0298 207 -50.0243 208 -50.0862 209 -50.2203 210 -50.3291
211 -50.2639 212 -50.0389 213 -50.1457 214 -50.0426 215 -50.1478
216 -50.1425 217 -34.3734 218 -34.3682 219 -34.2893 220 -34.3722
221 -34.4685 222 -34.7232 223 -34.5355 224 -34.2608 225 -34.3996
226 -34.3324 227 -34.3990 228 -34.3554 229 -34.4152 230 -34.3490
231 -34.4616 232 -34.3450 233 -34.4653 234 -34.7532 235 -34.6276
236 -34.2874 237 -34.5071 238 -34.3646 239 -34.3918 240 -34.4960
E-fermi : 1.1061 XC(G=0): -8.8767 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7610 2.00000
2 -18.5907 2.00000
3 -18.5780 2.00000
4 -18.5179 2.00000
5 -18.5088 2.00000
6 -18.4848 2.00000
7 -18.4501 2.00000
8 -18.3726 2.00000
9 -18.3626 2.00000
10 -18.3513 2.00000
11 -18.3424 2.00000
12 -18.3290 2.00000
13 -18.3045 2.00000
14 -18.2754 2.00000
15 -18.2576 2.00000
16 -18.2417 2.00000
17 -18.2316 2.00000
18 -18.1723 2.00000
19 -18.1286 2.00000
20 -18.1047 2.00000
21 -18.0853 2.00000
22 -18.0705 2.00000
23 -18.0566 2.00000
24 -18.0423 2.00000
25 -18.0106 2.00000
26 -17.9924 2.00000
27 -17.9812 2.00000
28 -17.8757 2.00000
29 -17.8617 2.00000
30 -17.8281 2.00000
31 -17.8044 2.00000
32 -17.7936 2.00000
33 -17.7845 2.00000
34 -17.7523 2.00000
35 -17.7266 2.00000
36 -17.6921 2.00000
37 -17.6540 2.00000
38 -17.6099 2.00000
39 -17.5736 2.00000
40 -17.5468 2.00000
41 -17.5379 2.00000
42 -17.5036 2.00000
43 -17.4865 2.00000
44 -17.4504 2.00000
45 -17.4096 2.00000
46 -17.3668 2.00000
47 -17.3601 2.00000
48 -17.3323 2.00000
49 -17.3220 2.00000
50 -17.3059 2.00000
51 -17.2877 2.00000
52 -17.2534 2.00000
53 -17.2347 2.00000
54 -17.2013 2.00000
55 -17.1895 2.00000
56 -17.1761 2.00000
57 -17.1573 2.00000
58 -17.1442 2.00000
59 -17.1309 2.00000
60 -17.1155 2.00000
61 -17.1091 2.00000
62 -17.0653 2.00000
63 -17.0575 2.00000
64 -17.0339 2.00000
65 -17.0081 2.00000
66 -16.9511 2.00000
67 -16.9411 2.00000
68 -16.9322 2.00000
69 -16.9077 2.00000
70 -16.8876 2.00000
71 -16.8745 2.00000
72 -16.8710 2.00000
73 -16.8621 2.00000
74 -16.8518 2.00000
75 -16.8287 2.00000
76 -16.8231 2.00000
77 -16.8181 2.00000
78 -16.8071 2.00000
79 -16.7891 2.00000
80 -16.7821 2.00000
81 -16.7745 2.00000
82 -16.7635 2.00000
83 -16.7577 2.00000
84 -16.7561 2.00000
85 -16.7442 2.00000
86 -16.7419 2.00000
87 -16.7297 2.00000
88 -16.7281 2.00000
89 -16.7202 2.00000
90 -16.7130 2.00000
91 -16.7093 2.00000
92 -16.7054 2.00000
93 -16.6981 2.00000
94 -16.6881 2.00000
95 -16.6855 2.00000
96 -16.6767 2.00000
97 -16.6732 2.00000
98 -16.6663 2.00000
99 -16.6640 2.00000
100 -16.6538 2.00000
101 -16.6504 2.00000
102 -16.6427 2.00000
103 -16.6413 2.00000
104 -16.6282 2.00000
105 -16.6219 2.00000
106 -16.6144 2.00000
107 -16.6057 2.00000
108 -16.6029 2.00000
109 -16.5949 2.00000
110 -16.5916 2.00000
111 -16.5871 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14146.87323-14003.26632-12782.58782 118.87217 122.96799 -142.50878
Hartree 8767.94969 8909.37308 8869.39310 48.31793 58.95931 -56.23069
E(xc) -5285.72638 -5285.10823 -5284.09154 0.46024 0.10232 -0.23361
Local -11423.12646-11705.43079-12729.81702 -152.01165 -178.77915 188.52686
n-local -1044.72183 -1054.29570 -986.42261 -2.69561 3.32623 -1.16770
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Kinetic 21076.53714 21078.10389 20791.16831 -10.21200 -4.85882 14.72125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 36.6955511 33.3464413 -43.8741903 2.4223282 1.5192596 3.8674323
in kB 19.7718514 17.9673247 -23.6397587 1.3051695 0.8185890 2.0838029
external PRESSURE = 4.6998058 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.846E+01 0.750E+01 0.273E+02 -.114E-12 0.290E-12 0.441E-12 0.852E+01 -.756E+01 -.274E+02 -.483E-01 0.147E+00 0.804E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47974 1.41472 0.07080 -0.053025 0.042667 -0.054603
3.94419 0.83443 5.40179 -0.062575 -0.052031 -0.131401
0.97449 3.88848 1.80559 -0.052255 0.012278 -0.038568
3.37711 3.43083 3.58884 -0.088333 -0.077814 0.016004
1.55518 1.39338 7.17589 -0.121908 -0.015430 0.042424
3.88933 0.91350 12.64328 -0.046059 -0.014792 -0.001086
0.89213 3.73113 9.04690 -0.052946 -0.115388 0.267695
3.22873 3.33059 10.97062 -0.052785 -0.042056 -0.108020
1.49901 6.22091 -0.00102 0.009539 -0.083554 0.026024
3.82970 5.74253 5.48973 -0.189982 -0.098184 -0.041910
0.96672 8.64954 1.70180 -0.126683 0.023626 -0.039850
3.17417 8.09996 3.62403 -0.147024 -0.009989 -0.230693
1.43190 6.20946 7.32209 -0.062861 -0.117232 -0.095084
3.86074 5.68425 12.62466 0.016106 0.126350 0.043590
0.93134 8.71916 9.10737 -0.036902 -0.267554 0.038390
3.33890 8.26868 10.82284 0.131297 -0.028080 0.006162
1.62167 11.02528 -0.00008 0.005274 0.152420 -0.129279
3.80235 10.47351 5.37100 0.144383 -0.014809 -0.133311
0.87480 13.41057 1.86207 0.015861 -0.004863 0.060157
3.22324 12.86285 3.64090 0.067954 -0.259408 -0.298114
1.52891 10.94281 7.23886 -0.046519 0.252242 0.083711
3.94731 10.62391 12.53804 -0.251657 0.133473 -0.084593
0.88608 13.35975 8.97195 0.047300 -0.085849 0.132183
3.31146 12.95999 10.76932 -0.113274 -0.081642 0.062795
6.25377 1.33615 0.11171 -0.195781 0.003809 0.029480
8.64919 1.25495 5.59204 0.040646 -0.299811 -0.303117
5.74059 3.84916 1.81306 0.174366 -0.174211 0.073395
8.12652 3.57390 3.64399 0.116861 0.150778 -0.103408
6.08388 1.49346 7.37334 0.199709 -0.109337 0.004484
8.59691 0.89291 12.63415 -0.129810 -0.041721 0.075907
5.54047 3.81664 9.11159 0.098848 -0.051367 0.146650
8.01529 3.41264 10.93119 0.123407 -0.085171 -0.018768
6.25912 6.21339 0.00387 -0.075105 -0.236567 0.087728
8.71579 5.85361 5.55211 -0.039825 0.077464 -0.075731
5.62881 8.52333 1.85345 0.082621 -0.123467 0.150280
8.23564 8.13143 3.75622 -0.032185 -0.069771 -0.122400
6.24205 6.25486 7.27186 -0.110620 0.010504 -0.136021
8.62190 5.82737 12.60579 -0.003241 -0.097819 0.150788
5.68686 8.72723 9.07785 0.115454 -0.069453 -0.121769
8.07632 8.18637 10.84553 0.086383 0.070931 -0.124089
6.26862 10.93162 0.01637 0.017924 0.249230 -0.014820
8.71851 10.56376 5.46291 0.090307 0.055105 0.188301
5.55970 13.26538 1.79764 -0.030016 0.191722 -0.048265
7.90904 12.73059 3.48034 0.070244 0.162583 -0.024538
6.36052 11.00631 7.20742 -0.133690 0.045948 -0.107530
8.66125 10.56128 12.62207 0.277568 0.121822 -0.012327
5.67313 13.36276 8.98164 -0.106273 -0.225340 0.042376
8.01620 12.93584 10.81410 0.177424 0.113976 0.037259
10.91208 1.30323 0.01821 -0.001377 0.018635 0.077037
13.54624 1.17207 5.36931 -0.207304 -0.083250 -0.062772
10.50849 3.97158 1.76784 -0.031827 0.052859 -0.046576
12.93668 3.50618 3.52208 -0.032734 0.137083 -0.205818
11.05040 1.51658 7.39451 0.089302 -0.202795 -0.171229
13.41410 0.82594 12.71016 0.040942 0.073346 -0.028118
10.46182 3.86320 9.21829 -0.029315 -0.084261 0.373132
12.86910 3.22411 10.92033 0.134702 -0.011598 -0.212406
11.06486 6.31952 -0.02227 0.013286 0.030540 -0.097250
13.42463 5.92566 5.41366 -0.040615 -0.040957 0.137661
10.40728 8.64802 1.74421 -0.044987 -0.141740 -0.154859
12.75423 8.38153 3.59125 0.009932 0.019693 -0.109810
11.05223 6.15547 7.37317 -0.005300 0.141391 -0.029054
13.48199 5.66980 12.58084 0.121134 0.072279 0.118926
10.45717 8.65327 9.04732 0.192356 -0.071129 0.074854
12.94113 8.23444 10.78430 -0.008295 -0.074313 0.034359
11.05541 11.04827 14.34456 0.049341 0.000813 -0.031534
13.35101 10.64570 5.47442 -0.056251 0.133361 0.128153
10.27673 13.31293 1.77667 0.020615 -0.059707 -0.050726
12.91094 13.06793 3.68463 -0.141016 0.024229 -0.068889
11.04310 11.11456 7.26661 0.091774 0.089491 -0.165365
13.51452 10.52132 12.64154 0.058398 -0.065087 0.034611
10.48070 13.44034 9.09849 -0.015596 -0.099952 0.133546
12.90460 12.86500 10.81914 -0.135569 -0.042989 0.002770
1.44460 0.47359 1.39259 -0.007241 0.028586 0.027998
0.98971 2.89039 0.52447 0.059193 -0.146512 -0.035288
3.40175 4.25154 5.00916 0.105888 0.056031 -0.006180
4.25817 4.16006 2.39567 -0.028667 0.024193 0.040492
1.83252 3.33952 3.06459 0.191120 0.009380 0.135113
3.07412 1.43514 6.64248 -0.149805 -0.035342 0.075079
0.69644 0.91044 5.88001 0.051300 -0.004842 0.022621
1.36861 0.45380 8.49410 -0.016192 0.101759 -0.128204
3.83591 1.87976 11.33351 0.017617 0.015031 0.056000
1.09427 2.87888 7.68393 0.091490 -0.205687 -0.095288
3.19678 4.21424 12.33101 -0.068650 0.013011 -0.006895
4.12337 4.08675 9.84390 0.090640 -0.036828 -0.131352
1.75814 3.17354 10.30393 -0.012207 0.059157 0.104566
2.99996 1.46643 13.88340 -0.045168 0.023837 0.011448
0.56826 0.84603 13.23377 0.052611 -0.006395 0.068600
1.58190 5.30602 1.34059 0.066662 0.190203 -0.231662
3.70942 6.67017 4.16354 -0.064995 -0.086769 0.051801
0.87118 7.64673 0.41973 -0.070132 0.085251 0.077224
3.10806 9.04924 4.93995 -0.015023 -0.060132 0.054933
4.12134 8.69870 2.44896 -0.028563 0.018739 0.026982
1.69918 7.92195 2.97093 0.236087 0.134794 0.099603
2.96252 6.26388 6.77257 -0.001494 -0.153100 -0.041661
0.53821 5.74159 6.03914 0.084704 0.099874 0.096558
1.31391 5.24143 8.62987 -0.043582 0.090053 -0.040696
0.97194 7.66511 7.85212 -0.062070 0.181093 0.144878
3.35969 9.16113 12.17989 0.010637 -0.063093 -0.025013
4.17402 8.98865 9.58949 -0.092617 -0.014764 0.065451
1.78325 8.12346 10.35859 -0.202115 0.094486 -0.139637
2.99085 6.42800 13.78102 -0.053981 -0.013975 0.020757
0.59626 5.53232 13.22135 -0.065329 0.065027 0.020052
1.81777 9.95575 1.19679 0.038077 -0.055765 0.110282
3.69855 11.36028 4.00299 -0.099839 0.075486 0.041742
1.00548 12.40046 0.60108 -0.078488 0.015663 0.058162
3.43730 13.71463 4.99997 0.024194 0.103578 0.151638
4.02258 13.39406 2.30713 -0.078410 -0.044594 0.144903
1.67000 12.87898 3.18037 0.024030 0.073101 0.009339
3.03620 11.14204 6.64232 0.044202 -0.029883 0.046481
1.58962 10.11057 8.64507 0.063177 0.155561 -0.151969
3.91458 11.50995 11.16941 -0.004742 -0.152719 0.218963
0.95199 12.41875 7.64790 0.049928 -0.156973 -0.012514
3.37676 13.85016 12.12959 -0.051297 0.000567 -0.097899
4.15451 13.57477 9.52879 0.226404 -0.061573 -0.179302
1.78547 12.83614 10.23286 -0.136412 0.070964 -0.102274
3.07211 11.31993 13.71740 0.042535 0.015914 -0.036088
0.65768 10.47601 13.18968 0.022348 0.021205 0.005152
6.13098 0.36977 1.42146 -0.060758 -0.074740 0.039721
8.81039 2.27258 4.28782 0.191266 0.097032 0.158074
5.73177 2.80485 0.57081 -0.070853 -0.109541 0.006166
7.93367 4.59774 4.89412 -0.069723 0.084905 -0.001409
9.01792 4.15075 2.42056 -0.058816 0.034390 0.235302
6.65019 3.24954 3.03638 0.018260 0.006800 0.001516
5.43936 0.77492 6.05516 0.056774 0.064915 0.103880
6.26946 0.42619 8.59567 0.066667 0.258887 -0.157001
8.53590 1.94777 11.39577 -0.031480 0.161603 -0.018194
5.18935 2.74243 7.95165 0.154408 -0.057172 -0.114275
8.02312 4.35240 12.26230 -0.021567 0.018397 0.007285
8.95960 4.09386 9.78882 0.049358 -0.048976 0.048216
6.54688 3.25458 10.26609 -0.085328 0.052050 -0.077691
7.78520 1.41550 13.96301 0.101343 -0.004810 -0.102765
5.40389 0.81043 13.20887 -0.021726 0.007303 0.035073
6.41923 5.22164 1.29624 0.039906 0.245030 -0.236151
9.06801 6.83028 4.30310 0.019508 -0.109919 0.154105
5.59060 7.59719 0.50149 0.033890 -0.036344 0.001377
8.25375 9.05772 5.10747 0.001177 0.134260 0.028322
8.92825 8.74050 2.40309 0.033600 -0.046249 -0.022726
7.75469 6.47354 6.72401 0.071069 -0.056991 -0.048963
5.37147 5.75760 5.98691 0.157030 0.044865 0.167193
6.18011 5.17368 8.47996 -0.064360 -0.166138 0.110764
8.57230 6.69012 11.23398 -0.017888 0.125209 -0.068173
5.67468 7.66403 7.83568 -0.079503 -0.013837 0.091218
8.16448 9.08782 12.18806 -0.017779 -0.226957 -0.139628
8.93658 8.75276 9.59096 -0.052636 -0.009392 0.129775
6.53955 8.13511 10.33059 0.013288 -0.023248 0.062081
7.74005 6.51596 13.78571 -0.124177 -0.075411 -0.004554
5.36546 5.48431 13.24187 0.009185 0.073251 0.126223
6.15376 9.97555 1.32509 0.088397 -0.028605 0.022238
8.49565 11.32583 4.04853 -0.109304 0.218307 -0.064248
5.67250 12.38722 0.44723 0.137621 -0.244284 -0.085996
8.67315 13.11419 2.06705 -0.023595 -0.234179 0.040288
6.33555 12.58577 3.06395 0.249059 0.155413 0.151007
7.89509 11.25274 6.69017 0.042186 -0.061214 0.041151
6.37891 10.08894 8.56119 -0.022560 0.045000 -0.084013
8.56907 11.49849 11.30105 0.030232 -0.117087 0.087101
5.70433 12.43005 7.64376 -0.030385 0.080717 0.124821
7.93728 13.88912 12.12361 -0.044371 -0.028382 -0.005175
8.96214 13.59675 9.66440 0.108150 -0.027405 -0.004098
6.54120 12.71992 10.19997 -0.244574 0.061003 -0.226973
7.81704 11.08347 13.90910 -0.155421 -0.070171 0.095136
5.45873 10.42236 13.07804 0.229050 0.023588 0.189535
10.64088 0.49014 1.41964 -0.035480 -0.013507 -0.049099
13.55183 2.09466 4.01154 -0.006687 -0.033119 0.123914
12.92761 4.50623 4.81148 -0.093799 0.091167 -0.036358
13.82780 4.11218 2.30338 -0.099405 -0.053466 0.078691
11.42915 3.31945 2.94687 0.230060 0.079744 0.127456
10.13345 0.91908 6.19486 0.130702 -0.030429 0.152060
11.11108 0.48682 8.66350 -0.011455 0.113861 0.012739
13.31620 1.74587 11.36660 0.016418 -0.082780 0.184517
10.35106 2.87983 7.95171 -0.067347 0.075367 0.031220
12.96411 4.15509 12.24702 0.001668 -0.031940 0.017617
13.73338 3.69533 9.59904 0.007871 -0.060436 0.074555
11.32669 3.21129 10.43219 -0.202063 0.151326 -0.155089
12.49635 1.27408 13.97380 0.002583 -0.093256 -0.015201
10.12720 0.64818 13.10344 0.010369 -0.044703 -0.012164
11.04275 5.46583 1.36213 0.046584 -0.017948 -0.114150
13.40848 7.02235 4.22928 0.038046 0.205150 -0.073184
10.49274 7.79706 0.35072 -0.000476 -0.073359 0.191676
12.47152 9.42507 4.82139 -0.010304 -0.111994 0.030525
11.32714 7.99725 2.90366 0.083172 -0.108001 0.148079
12.50276 6.35774 6.68828 0.131138 -0.068900 -0.037794
10.09848 5.41287 6.28179 -0.069316 0.032720 0.008289
11.15032 5.25404 8.72776 -0.002644 0.051817 0.022390
10.49108 7.61624 7.79120 0.011224 0.017060 0.034509
13.04771 9.02833 12.20689 0.027655 -0.044518 -0.016076
13.77584 8.97177 9.57263 0.136286 -0.009548 -0.066217
11.38673 8.18443 10.29748 -0.245052 0.043253 -0.121973
12.56908 6.35966 13.74940 -0.196798 -0.030056 0.026903
10.14346 5.70257 13.15153 0.008752 0.043601 0.030342
10.87785 10.13851 1.31164 0.075762 0.104293 -0.075071
13.64712 11.74965 4.31168 0.013503 -0.052583 -0.009873
10.55801 12.52556 0.37016 0.339837 -0.025203 -0.090372
12.89432 14.13875 4.90940 -0.058621 0.184186 -0.002725
13.71148 13.57026 2.34346 -0.050021 -0.082471 0.032969
12.57486 11.30554 6.76564 0.062755 -0.203422 -0.127639
10.26596 10.58416 5.93912 -0.365233 0.112286 -0.088421
10.94105 10.09755 8.51585 0.017980 -0.090817 0.027065
13.40804 11.39796 11.27881 0.049077 -0.049064 -0.055573
10.43908 12.53000 7.75388 0.024637 0.040733 0.065797
13.01144 13.73547 12.18451 -0.025694 -0.078977 -0.005253
13.74695 13.43237 9.54766 0.094309 0.016192 0.039196
11.36607 12.78090 10.29722 -0.051683 0.051731 -0.009262
12.61254 11.07806 13.87951 -0.036108 -0.094327 0.021258
10.21340 10.47157 13.08883 -0.055908 0.000116 -0.129154
4.03753 1.75270 3.82029 -0.012506 0.002833 0.001311
4.03361 6.61527 11.06357 0.151997 0.063319 0.007976
0.58243 10.00442 5.98280 -0.205375 -0.132338 0.039903
7.70564 2.14748 6.90156 -0.056389 -0.017654 0.112132
6.55788 7.67568 3.21932 0.014809 0.044519 0.093749
8.35226 14.14282 4.52424 -0.030538 0.369950 -0.123756
5.52557 10.12823 5.82536 -0.155579 -0.040073 0.009230
10.36246 3.02678 0.20950 -0.102748 0.075316 -0.023225
12.67632 2.00195 6.75416 -0.027305 0.054773 0.130549
13.70911 9.20934 2.25344 0.112234 0.061214 -0.105177
13.59241 6.54735 10.97848 0.050259 -0.081533 0.059991
11.21846 12.58580 3.20016 -0.005425 0.082600 0.027909
3.58582 1.15857 3.01415 -0.026302 -0.010075 0.036500
3.66436 6.03863 10.21011 -0.066828 -0.021308 0.066612
0.49058 8.95573 6.30912 -0.004083 0.257815 -0.010084
7.55256 3.18785 6.57249 0.051507 -0.154889 -0.130311
6.69700 6.64155 2.86510 -0.087558 -0.008218 -0.040234
8.13343 0.40210 3.64304 -0.132083 0.149594 -0.065488
5.53284 9.06624 6.11693 0.112301 0.041175 -0.061427
10.84218 3.58334 13.77357 0.058257 -0.014758 0.051134
12.54461 3.05213 6.44351 0.055155 -0.066563 0.081547
13.87146 10.24930 2.57702 -0.044716 0.024335 0.026967
13.14721 5.94819 10.17699 -0.069211 -0.051636 -0.006178
11.30953 11.52201 2.93770 -0.065816 -0.060789 -0.079953
5.11662 1.77808 3.61144 -0.010809 0.035332 -0.030955
5.12275 6.69173 10.92126 -0.128643 -0.003270 -0.011867
1.14367 9.97070 5.04791 0.135062 0.017649 -0.133884
8.29020 2.21645 7.83051 0.047816 -0.123383 -0.177227
5.90113 7.58321 4.09334 0.014588 0.034536 -0.027049
9.44714 13.99569 4.37555 -0.053506 0.063926 0.132042
6.10033 10.20680 4.89734 0.083279 0.058615 -0.053075
9.27988 3.07588 0.00685 0.106100 -0.121962 -0.068409
13.31971 2.02859 7.64129 0.084211 0.031589 -0.029954
13.07782 9.27676 1.35446 0.052784 -0.021067 0.111350
0.29533 6.57228 10.78689 -0.077906 0.049714 -0.052357
10.66039 12.56235 4.14732 -0.073520 0.105309 -0.116974
-----------------------------------------------------------------------------------
total drift: 0.012457 0.092984 -0.028589
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1790.9507261509 eV
energy without entropy= -1791.0464148075 energy(sigma->0) = -1790.98262237
d Force = 0.1010168E-01[ 0.239E-02, 0.178E-01] d Energy = 0.1303033E-01-0.293E-02
d Force =-0.2022380E+01[-0.199E+01,-0.205E+01] d Ewald =-0.2022308E+01-0.721E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2770574E-01 (-0.4020121E+01)
number of electron 1152.0000104 magnetization
augmentation part 77.2085686 magnetization
free energy = -0.179097843684E+04 energy without entropy= -0.179107663730E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.6871728E-01 (-0.8897640E-01)
number of electron 1152.0000104 magnetization
augmentation part 77.2124197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
0.9105
free energy = -0.179104715412E+04 energy without entropy= -0.179115852422E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.8129669E-02 (-0.4011121E-02)
number of electron 1152.0000104 magnetization
augmentation part 77.2056474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
1.2012 1.2012
free energy = -0.179103902445E+04 energy without entropy= -0.179116223004E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.4842152E-02 (-0.2190042E-02)
number of electron 1152.0000104 magnetization
augmentation part 77.2077065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
1.9408 0.9894 0.5589
free energy = -0.179103418230E+04 energy without entropy= -0.179116806702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2878823E-02 (-0.1978035E-02)
number of electron 1152.0000104 magnetization
augmentation part 77.2048377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
2.1287 0.8756 0.8756 0.3923
free energy = -0.179103130348E+04 energy without entropy= -0.179117072439E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1059212E-02 (-0.5825404E-03)
number of electron 1152.0000104 magnetization
augmentation part 77.2048573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
2.0061 0.9552 0.9552 0.6642 0.4312
free energy = -0.179103024426E+04 energy without entropy= -0.179117243915E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.5222766E-03 (-0.1889201E-03)
number of electron 1152.0000104 magnetization
augmentation part 77.2054111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0402
1.7891 1.2465 1.2465 0.7731 0.7731 0.4132
free energy = -0.179102972199E+04 energy without entropy= -0.179117419060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6534125E-03 (-0.7556411E-04)
number of electron 1152.0000104 magnetization
augmentation part 77.2051173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
2.3080 1.3968 1.3968 0.9109 0.9109 0.7004 0.4226
free energy = -0.179102906857E+04 energy without entropy= -0.179117579621E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4710667E-03 (-0.1175766E-03)
number of electron 1152.0000104 magnetization
augmentation part 77.2049981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.9016 1.8264 1.8264 1.0555 0.9909 0.7453 0.7453 0.4202
free energy = -0.179102859751E+04 energy without entropy= -0.179117783639E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7157042E-04 (-0.9910856E-04)
number of electron 1152.0000104 magnetization
augmentation part 77.2049562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.2931 2.2931 1.2391 1.2391 0.7255 0.7255 0.8430 0.4207 0.5550
free energy = -0.179102852594E+04 energy without entropy= -0.179117892648E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5632287E-04 (-0.2399601E-04)
number of electron 1152.0000104 magnetization
augmentation part 77.2051839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
2.1496 2.1496 1.7465 1.0075 0.8439 0.8439 0.8166 0.4205 0.6669 0.6669
free energy = -0.179102846961E+04 energy without entropy= -0.179117938514E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 12) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2895584E-04 (-0.6373888E-05)
number of electron 1152.0000104 magnetization
augmentation part 77.2052093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.5552 2.5552 1.3673 1.3673 1.0198 1.0198 0.8592 0.7593 0.7593 0.4206
0.5436
free energy = -0.179102844066E+04 energy without entropy= -0.179117953030E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 13) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.2286940E-04 (-0.2878258E-05)
number of electron 1152.0000104 magnetization
augmentation part 77.2051956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
3.4967 2.2808 1.8998 1.3311 1.1341 1.1341 0.4206 0.6713 0.6713 0.8310
0.8310 0.7627
free energy = -0.179102841779E+04 energy without entropy= -0.179117978061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 14) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.3276805E-04 (-0.1234538E-04)
number of electron 1152.0000104 magnetization
augmentation part 77.2052135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
3.3417 2.5817 1.6914 1.4588 0.9357 0.9357 0.9987 0.9987 0.7230 0.7230
0.4206 0.6763 0.5524
free energy = -0.179102838502E+04 energy without entropy= -0.179118037178E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 15) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.3218287E-05 (-0.5218212E-05)
number of electron 1152.0000104 magnetization
augmentation part 77.2052135 magnetization
free energy = -0.179102838824E+04 energy without entropy= -0.179118039865E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
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E-fermi : 1.0010 XC(G=0): -8.8764 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14127.74130-14029.15560-12766.69347 117.23893 125.27160 -147.57379
Hartree 8776.76273 8901.78831 8876.40438 46.11194 59.52244 -59.53858
E(xc) -5285.84557 -5285.22555 -5284.28653 0.45285 0.09667 -0.23821
Local -11448.19339-11675.60445-12752.78569 -147.84425 -180.72596 196.95019
n-local -1044.12655 -1055.47501 -985.32371 -2.55397 3.59231 -1.23841
augment 555.25062 556.95425 541.17605 -0.35559 -0.25312 0.76427
Kinetic 21072.99433 21081.66888 20791.49382 -10.73325 -6.07836 14.99999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 36.3004237 32.1503984 -42.8155957 2.3166688 1.4255790 4.1254635
in kB 19.5589537 17.3228874 -23.0693796 1.2482394 0.7681132 2.2228321
external PRESSURE = 4.6041538 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.893E+01 0.612E+01 0.289E+02 -.952E-12 0.259E-12 0.746E-12 0.895E+01 -.601E+01 -.289E+02 0.469E-02 0.268E-04 -.351E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47925 1.41443 0.07044 0.005036 0.084829 -0.017493
3.94695 0.83344 5.40012 -0.124343 0.034455 -0.256376
0.97870 3.89004 1.80428 0.030180 0.105327 -0.036627
3.37975 3.43073 3.59017 0.046398 -0.185473 -0.057012
1.55344 1.39268 7.17476 0.025298 -0.006217 0.002075
3.89035 0.91250 12.64352 -0.089699 0.037859 -0.081063
0.88876 3.72859 9.05030 0.057892 -0.062322 0.093788
3.22498 3.33160 10.97124 0.000600 0.093603 0.086820
1.49703 6.22082 -0.00163 0.103832 -0.014358 -0.152227
3.82900 5.74015 5.49114 -0.056117 -0.104302 -0.062627
0.96434 8.65198 1.70008 0.035136 -0.143345 -0.179201
3.17068 8.09950 3.62210 0.001954 -0.165172 -0.148867
1.43275 6.20850 7.32169 -0.076613 0.016901 0.066032
3.86003 5.68664 12.62573 -0.003882 0.144565 -0.042543
0.93298 8.71743 9.10577 -0.066254 -0.125821 0.204425
3.34152 8.26838 10.82543 0.021165 -0.110264 -0.065776
1.62401 11.02719 0.00013 0.056237 0.111423 -0.101922
3.80435 10.46956 5.36694 -0.002011 0.102565 -0.198671
0.87302 13.41385 1.86523 0.097956 0.013643 0.026971
3.22515 12.86065 3.63695 -0.051260 -0.082433 0.021097
1.52863 10.94494 7.23563 -0.033106 0.151714 0.175709
3.94450 10.62731 12.53715 -0.008830 -0.192876 -0.086843
0.88493 13.35699 8.97009 -0.005106 0.030175 0.075759
3.30944 12.95899 10.76649 0.009306 -0.147988 0.019275
6.25160 1.33278 0.11198 -0.127556 0.123786 0.029678
8.65030 1.25449 5.59021 0.104712 -0.245466 -0.275952
5.74536 3.84712 1.81433 -0.007882 -0.051128 0.035792
8.12931 3.58329 3.64802 -0.079965 0.173714 -0.092979
6.08452 1.49398 7.37396 -0.047101 -0.278317 0.059992
8.59202 0.89187 12.63557 0.006320 -0.072142 -0.010515
5.53828 3.81272 9.11391 0.022539 0.060072 0.156619
8.01434 3.41107 10.93243 -0.000790 0.009287 0.036624
6.25742 6.20925 0.00667 -0.073914 -0.107139 -0.098128
8.71527 5.85861 5.55503 -0.016691 -0.013224 0.077219
5.63211 8.51962 1.85989 0.027180 -0.039286 -0.042816
8.23660 8.12800 3.75807 0.026787 -0.039828 -0.004495
6.24107 6.25517 7.27153 -0.091664 -0.006852 0.056207
8.61933 5.82433 12.60690 -0.067637 0.101901 0.010159
5.68912 8.72646 9.07638 -0.111423 -0.095290 0.127219
8.07836 8.18563 10.84376 -0.021319 -0.010840 -0.056479
6.27001 10.93265 0.01826 -0.005824 -0.001941 -0.036751
8.71666 10.56444 5.46529 -0.017447 0.074793 0.035008
5.55803 13.26738 1.80124 -0.015126 0.044333 -0.136581
7.91375 12.73553 3.47342 -0.034424 0.048717 0.034423
6.35718 11.00598 7.20219 -0.140708 0.060290 0.113489
8.66474 10.56226 12.62246 0.062552 -0.185188 -0.017498
5.67246 13.35783 8.97845 -0.080792 0.004189 0.003624
8.01607 12.93476 10.81316 -0.022860 -0.001896 0.072998
10.90815 1.29857 0.02144 0.099897 0.117349 -0.069996
13.54309 1.17420 5.36940 -0.039533 0.054021 0.013531
10.50687 3.97168 1.76687 0.049713 0.090338 -0.059819
12.94001 3.51192 3.51936 -0.016757 0.074524 -0.144384
11.05090 1.51737 7.39608 0.158560 -0.108406 0.201036
13.41387 0.82237 12.71267 -0.028794 0.030560 -0.015310
10.45876 3.86157 9.22643 0.059997 0.096793 0.299873
12.86986 3.22053 10.91928 0.016341 0.050205 -0.007152
11.06203 6.31842 -0.02526 0.139295 0.003168 -0.113881
13.42438 5.93018 5.41374 0.051148 -0.029791 0.063973
10.40673 8.64520 1.74382 -0.036156 -0.128875 -0.198580
12.75728 8.38760 3.58713 -0.028973 -0.107713 -0.080698
11.05251 6.15455 7.37579 0.015912 0.053354 0.047253
13.48418 5.66943 12.57930 0.052148 0.079659 0.015859
10.45913 8.65192 9.04679 0.026140 -0.062987 0.136770
12.94088 8.23233 10.78654 0.039702 -0.134448 -0.123639
11.05908 11.04601 14.34522 0.072021 -0.048058 -0.205968
13.35084 10.64784 5.47383 -0.085976 0.153427 0.082794
10.27279 13.30814 1.77334 0.156993 -0.032551 -0.160087
12.90951 13.06967 3.68476 -0.106843 0.138059 0.002972
11.04225 11.11782 7.26315 0.021707 -0.060315 0.038933
13.51690 10.51779 12.64187 0.011482 -0.126095 -0.064526
10.47988 13.43935 9.10168 0.024729 0.000028 0.111383
12.90118 12.86060 10.81930 0.001984 -0.059976 0.048705
1.44495 0.47584 1.39414 -0.034199 -0.018416 0.043029
0.99317 2.89072 0.52373 0.041554 -0.128734 -0.021332
3.40756 4.24835 5.01165 0.093923 0.090616 0.047323
4.26142 4.16096 2.39813 0.071224 0.062906 -0.011933
1.83767 3.34298 3.06539 0.047394 0.043024 0.064969
3.07360 1.43128 6.64143 -0.160370 -0.039395 0.097480
0.69670 0.91514 5.87857 -0.070270 -0.035894 -0.036334
1.36518 0.45532 8.49210 -0.063356 -0.058710 -0.051049
3.83486 1.88353 11.33537 0.047639 -0.085799 0.093645
1.10045 2.87764 7.68322 0.017147 -0.073821 0.024047
3.19033 4.21886 12.33226 -0.067062 -0.099695 -0.087646
4.12291 4.08665 9.84724 0.097455 -0.054658 -0.197427
1.75624 3.17473 10.30655 -0.085604 0.032346 0.067675
3.00014 1.46326 13.88218 -0.071493 0.014108 0.044096
0.56581 0.84640 13.23707 0.094655 -0.038922 0.038925
1.58655 5.30960 1.33507 0.003043 -0.019093 -0.032918
3.70621 6.66725 4.16463 -0.103374 0.013371 0.021928
0.86713 7.64654 0.41920 -0.107707 0.172881 0.161022
3.10807 9.04463 4.94085 -0.010228 0.006035 0.090544
4.12273 8.69647 2.45290 0.013163 0.036688 0.012067
1.70102 7.92474 2.96744 0.088904 0.137347 0.080351
2.96469 6.25854 6.77500 -0.030239 -0.123336 -0.006152
0.54089 5.74856 6.03842 -0.023129 0.077873 -0.005170
1.30945 5.24169 8.63028 -0.073014 0.013859 -0.032719
0.97033 7.66764 7.85601 0.005638 -0.081321 -0.117276
3.35803 9.15957 12.18103 0.047133 0.113669 0.087845
4.17397 8.98838 9.59434 0.067501 0.040867 -0.071320
1.78217 8.12433 10.35641 -0.058698 0.085891 -0.051528
2.98870 6.43080 13.77776 -0.125287 0.031337 0.094637
0.59510 5.53329 13.21886 0.018137 0.056722 0.088740
1.82458 9.95132 1.19642 -0.005230 0.078565 0.031265
3.69454 11.35760 3.99649 -0.059294 -0.057571 0.144223
1.00789 12.40109 0.60497 -0.078136 -0.004452 0.077100
3.44137 13.71632 4.99987 -0.016495 -0.147427 0.007501
4.01953 13.39160 2.30740 0.032282 -0.019136 -0.007293
1.66821 12.88525 3.18453 0.033747 0.050159 -0.002027
3.03415 11.14268 6.63582 0.089189 -0.072334 -0.014854
1.59074 10.11086 8.64056 0.059497 0.157767 -0.205170
3.91457 11.50707 11.17022 -0.067166 0.042292 0.073175
0.94799 12.41468 7.64604 0.036446 -0.045557 -0.003655
3.37924 13.84993 12.12535 -0.059831 0.005271 -0.096861
4.15608 13.56930 9.52221 0.064734 -0.074404 -0.069952
1.78359 12.83665 10.22936 -0.071460 0.043327 -0.048814
3.07491 11.32205 13.71404 -0.139179 0.083026 0.148291
0.65888 10.47880 13.19101 0.065240 0.007092 0.023151
6.13131 0.36800 1.42190 -0.050284 -0.072631 0.049281
8.81858 2.28977 4.30048 0.211037 0.027929 0.242927
5.72948 2.80204 0.57221 -0.026247 -0.151626 -0.006992
7.92138 4.61067 4.89483 -0.021210 0.009910 -0.037397
9.01849 4.15542 2.42511 0.001569 0.054766 0.187834
6.65282 3.25076 3.03738 0.183830 -0.022208 0.089543
5.43982 0.77769 6.05745 0.150627 0.067027 0.121611
6.26855 0.42749 8.59530 0.060339 0.130705 -0.117267
8.53426 1.94914 11.39767 -0.013997 0.070152 -0.001818
5.18591 2.73837 7.95444 0.203081 -0.053547 -0.152272
8.01846 4.35178 12.26453 -0.026071 -0.063022 -0.033925
8.95841 4.09585 9.79490 0.030650 -0.045726 0.004850
6.54455 3.25556 10.26488 0.043898 -0.015754 0.012382
7.78537 1.41175 13.96151 -0.046089 0.037964 0.049449
5.40438 0.80925 13.20932 -0.031062 -0.025324 0.001414
6.42489 5.22082 1.29114 0.039859 0.023800 -0.004489
9.07535 6.82781 4.30637 -0.031303 0.038743 0.052005
5.59078 7.59288 0.50766 0.030050 0.011203 0.078337
8.26189 9.05585 5.11239 -0.033170 0.069822 -0.067493
8.93015 8.73759 2.40666 0.015854 -0.044354 -0.015890
7.75683 6.47675 6.73062 0.062347 -0.055400 -0.076385
5.37638 5.76148 5.98626 -0.014548 0.022093 0.058788
6.17576 5.16788 8.47977 -0.024329 -0.048802 -0.017532
8.57133 6.68934 11.23009 0.016449 -0.048346 0.076449
5.67063 7.66317 7.83931 -0.040064 -0.127530 -0.039909
8.16736 9.08095 12.18668 0.069794 0.082072 0.021342
8.93589 8.74946 9.59307 0.120101 0.062429 -0.065791
6.54041 8.13616 10.33085 0.012858 -0.012707 0.025588
7.73543 6.51802 13.78261 -0.083063 -0.090859 -0.004352
5.36251 5.48336 13.24599 0.025493 0.041534 0.118384
6.15690 9.97180 1.32697 0.080685 -0.031077 0.034995
8.48648 11.32739 4.05046 -0.095020 0.250437 -0.021039
5.67651 12.38203 0.45003 0.058472 0.027326 0.116820
8.67150 13.08879 2.04951 -0.045685 -0.173139 0.126934
6.33464 12.59561 3.07311 0.265441 0.187692 0.099791
7.89273 11.25174 6.69017 0.022835 -0.037994 0.067799
6.37507 10.08726 8.55851 0.034940 0.207148 -0.244464
8.56960 11.49547 11.30233 -0.015417 0.037401 -0.013460
5.70150 12.43053 7.64145 0.011239 -0.037198 -0.010916
7.93282 13.88835 12.12351 -0.054632 -0.069522 -0.061827
8.96153 13.59416 9.66597 0.116193 0.005035 -0.043889
6.53678 12.71552 10.19332 0.043779 0.040200 -0.042142
7.81633 11.07847 13.91059 -0.026032 -0.048156 0.048578
5.46126 10.42422 13.07939 0.066029 0.042992 0.134876
10.63541 0.48877 1.42071 -0.104194 -0.135361 0.082034
13.55238 2.09956 4.01595 -0.035962 0.028221 0.076237
12.92667 4.51236 4.80901 -0.078168 0.111252 -0.033229
13.83116 4.11432 2.30328 -0.039519 -0.029734 0.027766
11.43439 3.32310 2.94360 0.143400 0.061793 0.111708
10.13277 0.91735 6.20798 -0.124957 -0.073182 -0.070110
11.11228 0.48935 8.67289 -0.045242 0.120202 -0.098834
13.31218 1.74310 11.37285 0.018502 -0.058028 0.093416
10.35107 2.88290 7.95833 -0.070886 -0.095840 -0.111067
12.96394 4.15564 12.24623 -0.013838 -0.154921 -0.042607
13.73095 3.68697 9.59901 0.024220 -0.044316 -0.006731
11.32299 3.21207 10.43605 -0.089614 0.085173 -0.070275
12.49481 1.26269 13.97744 -0.073573 -0.065309 0.041845
10.12384 0.64513 13.10528 -0.028723 -0.055016 -0.036869
11.04453 5.46482 1.35826 0.013189 -0.052063 -0.048601
13.41104 7.03164 4.22899 0.049499 0.142869 -0.005881
10.49075 7.79451 0.35199 -0.013117 -0.018993 0.203867
12.47028 9.42897 4.81688 0.021428 -0.038989 0.052070
11.32999 7.99705 2.90321 0.109326 -0.067562 0.135729
12.50366 6.35442 6.68804 0.060903 -0.030946 0.020098
10.09742 5.41092 6.28564 -0.120615 0.039722 -0.031092
11.15180 5.25309 8.73322 -0.043736 0.043906 -0.039733
10.49071 7.61430 7.79235 0.018555 0.014488 -0.016575
13.04726 9.02274 12.20870 0.057328 0.078326 0.094238
13.77954 8.97174 9.57542 0.045845 0.014062 -0.054408
11.38448 8.18584 10.29568 -0.127942 0.023075 -0.026768
12.56634 6.35616 13.74533 -0.243115 0.022509 0.090364
10.14054 5.70264 13.15260 -0.033780 -0.003344 -0.025513
10.87813 10.13637 1.30951 0.060831 0.064174 0.000164
13.65022 11.75442 4.31472 -0.041037 -0.051228 -0.015261
10.57352 12.52649 0.36541 0.278223 0.064204 0.035086
12.89243 14.14667 4.90937 -0.140310 -0.071690 -0.128184
13.70917 13.57182 2.34388 -0.086203 -0.097921 0.052491
12.57481 11.30173 6.76497 0.051240 -0.171062 -0.128605
10.26041 10.59257 5.93568 -0.166236 0.136761 -0.016185
10.93765 10.09630 8.51550 0.050406 0.093197 -0.171267
13.40753 11.39187 11.27688 0.021258 0.004230 -0.050587
10.43763 12.53082 7.75615 0.048847 0.036257 0.021673
13.01318 13.73114 12.18538 -0.031140 -0.107222 -0.039638
13.74619 13.42726 9.54750 0.069683 0.015532 0.038237
11.36414 12.77801 10.29753 -0.071400 0.030831 0.012012
12.61634 11.07526 13.87946 -0.081394 -0.106014 0.065725
10.21413 10.47197 13.08691 0.080644 0.030364 -0.021801
4.03789 1.75169 3.81840 0.014986 0.034485 0.087965
4.03350 6.61658 11.06435 0.090382 0.002838 0.066102
0.57983 10.00488 5.98037 -0.031266 -0.161388 -0.108470
7.70175 2.14418 6.90529 0.152979 0.131779 -0.005247
6.55630 7.67639 3.22691 0.086274 -0.023753 0.062951
8.36316 14.15960 4.50262 0.034504 0.257364 -0.179382
5.52681 10.13027 5.81988 -0.066899 -0.112346 -0.074560
10.36137 3.02595 0.20845 -0.044758 0.001299 0.069701
12.67721 2.00312 6.75933 -0.006420 0.073706 0.049388
13.71069 9.21395 2.24885 0.042007 0.147683 0.007330
13.59123 6.54481 10.97661 -0.000974 -0.061563 0.074108
11.21511 12.58931 3.20454 -0.006909 -0.050933 -0.021592
3.58605 1.15527 3.01447 -0.042629 -0.003620 0.033711
3.65857 6.03885 10.21439 -0.073644 -0.019667 0.047220
0.49380 8.95674 6.30511 -0.017496 0.226757 0.014563
7.55433 3.18632 6.57495 0.054289 -0.197088 -0.126696
6.68800 6.64138 2.86994 -0.074464 0.002386 -0.035237
8.14218 0.41472 3.62035 -0.108821 0.167145 -0.061036
5.54489 9.06708 6.10808 0.091506 0.054931 -0.053515
10.84539 3.58165 13.77680 0.095756 0.014320 -0.008072
12.55448 3.05486 6.44916 0.028704 -0.075522 0.081192
13.86533 10.25482 2.57313 -0.024950 0.013863 0.021091
13.14451 5.94440 10.17640 -0.085686 -0.050595 -0.012528
11.30139 11.52106 2.94504 -0.068723 0.033018 -0.066979
5.11718 1.77948 3.60501 -0.042134 0.034418 -0.014418
5.11965 6.68960 10.91622 -0.048055 0.005665 -0.020679
1.14797 9.97124 5.04461 0.024804 0.026564 -0.024107
8.28859 2.21588 7.83108 0.048736 -0.128484 -0.133990
5.89777 7.58321 4.09652 -0.010621 0.037991 0.042817
9.46009 14.01040 4.35770 -0.115979 0.103955 0.117986
6.10593 10.21320 4.89251 0.024054 0.067642 -0.008836
9.28269 3.07421 0.00058 -0.002140 -0.108337 -0.084480
13.32521 2.02858 7.64168 0.077422 0.011981 0.013059
13.07753 9.28056 1.35495 0.022730 -0.028077 0.025510
0.29208 6.57264 10.77931 -0.021871 0.054371 -0.049378
10.65826 12.56630 4.15156 -0.082848 0.111677 -0.103359
-----------------------------------------------------------------------------------
total drift: 0.032822 0.104182 -0.034293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.0283882390 eV
energy without entropy= -1791.1803986548 energy(sigma->0) = -1791.07905838
d Force = 0.9159055E-01[ 0.507E-01, 0.133E+00] d Energy = 0.7766209E-01 0.139E-01
d Force =-0.9137024E+01[-0.902E+01,-0.926E+01] d Ewald =-0.9136799E+01-0.225E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.077662 1 .order -0.091591 -0.132505 -0.050676
(g-gl).g = 0.313E+00 g.g = 0.364E+00 gl.gl = 0.516E+00
g(Force) = 0.364E+00 g(Stress)= 0.000E+00 ortho = 0.197E-01
gamma = 0.60711
trial = 0.35261
opt step = 0.57098 (harmonic = 0.57098) maximal distance =0.02783634
next E = -1791.058008 (d E = -0.10728)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.9157941E-02 (-0.1541738E+01)
number of electron 1152.0000098 magnetization
augmentation part 77.2078840 magnetization
free energy = -0.179101922708E+04 energy without entropy= -0.179117192120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2927247E-01 (-0.3343596E-01)
number of electron 1152.0000098 magnetization
augmentation part 77.2096818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
0.8654
free energy = -0.179104849955E+04 energy without entropy= -0.179120093539E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2356047E-02 (-0.6674900E-03)
number of electron 1152.0000098 magnetization
augmentation part 77.2081801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
1.0167 1.7845
free energy = -0.179104614351E+04 energy without entropy= -0.179119845921E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1165772E-02 (-0.5487692E-03)
number of electron 1152.0000098 magnetization
augmentation part 77.2086133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.0266 0.9582 0.7389
free energy = -0.179104497773E+04 energy without entropy= -0.179119752611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4960992E-04 (-0.1909805E-03)
number of electron 1152.0000098 magnetization
augmentation part 77.2080240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
2.1211 0.8025 0.8025 0.5248
free energy = -0.179104502734E+04 energy without entropy= -0.179119724908E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4270142E-04 (-0.3494110E-04)
number of electron 1152.0000098 magnetization
augmentation part 77.2080679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0741
2.2405 0.9620 0.9620 0.6030 0.6030
free energy = -0.179104498464E+04 energy without entropy= -0.179119721426E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1496416E-04 (-0.1211194E-04)
number of electron 1152.0000098 magnetization
augmentation part 77.2079645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.3728 1.1784 1.1784 0.8227 0.8227 0.4377
free energy = -0.179104496968E+04 energy without entropy= -0.179119709370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.7584487E-05 (-0.2329664E-05)
number of electron 1152.0000098 magnetization
augmentation part 77.2079645 magnetization
free energy = -0.179104496209E+04 energy without entropy= -0.179119703933E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -86.9922 2 -86.4373 3 -86.8413 4 -86.5244 5 -86.9811
6 -87.0549 7 -87.2926 8 -87.0322 9 -86.6550 10 -87.1676
11 -86.4375 12 -86.9593 13 -87.3030 14 -86.3876 15 -86.8923
16 -86.3591 17 -86.9407 18 -86.6065 19 -86.9805 20 -86.9396
21 -86.5609 22 -86.8288 23 -87.0379 24 -86.9803 25 -87.1821
26 -86.5011 27 -87.0921 28 -86.9921 29 -86.4742 30 -87.0083
31 -87.1564 32 -87.1851 33 -86.9241 34 -87.1211 35 -86.6737
36 -86.6730 37 -87.2871 38 -87.0796 39 -87.0105 40 -86.9566
41 -87.0074 42 -87.0309 43 -87.1440 44 -86.7756 45 -86.6921
46 -86.9697 47 -86.8844 48 -87.0027 49 -86.4625 50 -86.4809
51 -86.5163 52 -86.9576 53 -86.5050 54 -86.9273 55 -87.0456
56 -87.0864 57 -87.0015 58 -87.2296 59 -87.0451 60 -86.6156
61 -87.2123 62 -86.4519 63 -87.0210 64 -86.4446 65 -86.9549
66 -86.4759 67 -86.5658 68 -86.4891 69 -87.0095 70 -86.9301
71 -86.9989 72 -86.9525 73 -72.9331 74 -72.8878 75 -72.9464
76 -72.8154 77 -72.8048 78 -72.7934 79 -72.7987 80 -72.9758
81 -73.0442 82 -73.0950 83 -72.8018 84 -73.0685 85 -73.1509
86 -72.9799 87 -72.9547 88 -72.6991 89 -73.0417 90 -72.6684
91 -72.9426 92 -72.8334 93 -72.8913 94 -73.2071 95 -73.1439
96 -73.1975 97 -73.1186 98 -72.7061 99 -72.7206 100 -72.8415
101 -72.6061 102 -72.6621 103 -72.7066 104 -72.8421 105 -72.9650
106 -72.7762 107 -73.0703 108 -72.8832 109 -72.8745 110 -72.8168
111 -72.8309 112 -72.8661 113 -72.9630 114 -72.9035 115 -72.9486
116 -72.8500 117 -72.8865 118 -73.1451 119 -72.8478 120 -73.0492
121 -73.0880 122 -72.8912 123 -73.0968 124 -72.7733 125 -72.7818
126 -73.0640 127 -72.9259 128 -73.0732 129 -73.0918 130 -73.1271
131 -73.0822 132 -73.0496 133 -73.0483 134 -72.8492 135 -72.8199
136 -72.9589 137 -73.0280 138 -73.1455 139 -73.1315 140 -73.2511
141 -72.9819 142 -73.1753 143 -72.8946 144 -72.9590 145 -73.0251
146 -72.9699 147 -72.7923 148 -72.9041 149 -73.1159 150 -72.9719
151 -72.6927 152 -73.0863 153 -73.0134 154 -72.9307 155 -72.9673
156 -72.9019 157 -72.9184 158 -73.0133 159 -72.9196 160 -72.9445
161 -72.8637 162 -72.7512 163 -72.7892 164 -73.0943 165 -72.8659
166 -72.8366 167 -72.8215 168 -72.8570 169 -72.9533 170 -72.9085
171 -72.8554 172 -73.2283 173 -73.0219 174 -72.7987 175 -72.6722
176 -72.7424 177 -73.0355 178 -72.9980 179 -72.7681 180 -72.8271
181 -73.1706 182 -73.1530 183 -73.1552 184 -73.0795 185 -72.7669
186 -72.7041 187 -72.8622 188 -72.8159 189 -73.0634 190 -73.1111
191 -72.6986 192 -72.7460 193 -72.7257 194 -72.8758 195 -72.9037
196 -73.0655 197 -73.0077 198 -72.8115 199 -72.9488 200 -72.8365
201 -72.9162 202 -72.9133 203 -72.9616 204 -72.9091 205 -49.9930
206 -49.8511 207 -50.1624 208 -50.2693 209 -50.2911 210 -50.4337
211 -50.3797 212 -49.9979 213 -50.1992 214 -50.1797 215 -49.9835
216 -50.2729 217 -34.2847 218 -34.2530 219 -34.3771 220 -34.4672
221 -34.5209 222 -34.7766 223 -34.6167 224 -34.2646 225 -34.4304
226 -34.4427 227 -34.2940 228 -34.4166 229 -34.3154 230 -34.2470
231 -34.4891 232 -34.4692 233 -34.5485 234 -34.8140 235 -34.6885
236 -34.3140 237 -34.5546 238 -34.5047 239 -34.2940 240 -34.6035
E-fermi : 0.9987 XC(G=0): -8.8762 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7504 2.00000
2 -18.5877 2.00000
3 -18.5685 2.00000
4 -18.5171 2.00000
5 -18.5059 2.00000
6 -18.4691 2.00000
7 -18.4438 2.00000
8 -18.3891 2.00000
9 -18.3712 2.00000
10 -18.3642 2.00000
11 -18.3390 2.00000
12 -18.3297 2.00000
13 -18.3072 2.00000
14 -18.2690 2.00000
15 -18.2359 2.00000
16 -18.2237 2.00000
17 -18.2181 2.00000
18 -18.1663 2.00000
19 -18.1318 2.00000
20 -18.0910 2.00000
21 -18.0770 2.00000
22 -18.0665 2.00000
23 -18.0579 2.00000
24 -18.0383 2.00000
25 -18.0000 2.00000
26 -17.9891 2.00000
27 -17.9784 2.00000
28 -17.8686 2.00000
29 -17.8562 2.00000
30 -17.8233 2.00000
31 -17.8127 2.00000
32 -17.7936 2.00000
33 -17.7756 2.00000
34 -17.7536 2.00000
35 -17.7248 2.00000
36 -17.6944 2.00000
37 -17.6632 2.00000
38 -17.6193 2.00000
39 -17.5717 2.00000
40 -17.5442 2.00000
41 -17.5394 2.00000
42 -17.4938 2.00000
43 -17.4810 2.00000
44 -17.4606 2.00000
45 -17.4167 2.00000
46 -17.3629 2.00000
47 -17.3571 2.00000
48 -17.3434 2.00000
49 -17.3276 2.00000
50 -17.2864 2.00000
51 -17.2784 2.00000
52 -17.2553 2.00000
53 -17.2275 2.00000
54 -17.1975 2.00000
55 -17.1845 2.00000
56 -17.1754 2.00000
57 -17.1584 2.00000
58 -17.1431 2.00000
59 -17.1185 2.00000
60 -17.1085 2.00000
61 -17.0993 2.00000
62 -17.0722 2.00000
63 -17.0616 2.00000
64 -17.0294 2.00000
65 -17.0065 2.00000
66 -16.9530 2.00000
67 -16.9392 2.00000
68 -16.9287 2.00000
69 -16.8964 2.00000
70 -16.8868 2.00000
71 -16.8828 2.00000
72 -16.8674 2.00000
73 -16.8650 2.00000
74 -16.8492 2.00000
75 -16.8417 2.00000
76 -16.8188 2.00000
77 -16.8142 2.00000
78 -16.8024 2.00000
79 -16.7913 2.00000
80 -16.7776 2.00000
81 -16.7646 2.00000
82 -16.7551 2.00000
83 -16.7536 2.00000
84 -16.7470 2.00000
85 -16.7426 2.00000
86 -16.7367 2.00000
87 -16.7304 2.00000
88 -16.7250 2.00000
89 -16.7188 2.00000
90 -16.7144 2.00000
91 -16.7048 2.00000
92 -16.7011 2.00000
93 -16.6890 2.00000
94 -16.6873 2.00000
95 -16.6779 2.00000
96 -16.6690 2.00000
97 -16.6642 2.00000
98 -16.6598 2.00000
99 -16.6536 2.00000
100 -16.6452 2.00000
101 -16.6402 2.00000
102 -16.6247 2.00000
103 -16.6233 2.00000
104 -16.6200 2.00000
105 -16.6172 2.00000
106 -16.6128 2.00000
107 -16.6016 2.00000
108 -16.5991 2.00000
109 -16.5928 2.00000
110 -16.5872 2.00000
111 -16.5786 2.00000
112 -16.5727 2.00000
113 -16.5650 2.00000
114 -16.5566 2.00000
115 -16.5490 2.00000
116 -16.5433 2.00000
117 -16.5404 2.00000
118 -16.5352 2.00000
119 -16.5304 2.00000
120 -16.5260 2.00000
121 -16.5121 2.00000
122 -16.5083 2.00000
123 -16.5011 2.00000
124 -16.4836 2.00000
125 -16.4762 2.00000
126 -16.4679 2.00000
127 -16.4652 2.00000
128 -16.4568 2.00000
129 -16.4440 2.00000
130 -16.4106 2.00000
131 -16.3932 2.00000
132 -16.3866 2.00000
133 -10.3536 2.00000
134 -10.0014 2.00000
135 -9.8460 2.00000
136 -9.8221 2.00000
137 -9.8096 2.00000
138 -9.7572 2.00000
139 -9.7258 2.00000
140 -9.6800 2.00000
141 -9.6237 2.00000
142 -9.6056 2.00000
143 -9.6018 2.00000
144 -9.5915 2.00000
145 -8.3846 2.00000
146 -8.0135 2.00000
147 -7.9973 2.00000
148 -7.9398 2.00000
149 -7.8427 2.00000
150 -7.7726 2.00000
151 -7.6943 2.00000
152 -7.6830 2.00000
153 -7.5869 2.00000
154 -7.5649 2.00000
155 -7.5478 2.00000
156 -7.5028 2.00000
157 -7.4692 2.00000
158 -7.4583 2.00000
159 -7.4095 2.00000
160 -7.3743 2.00000
161 -7.3174 2.00000
162 -7.2787 2.00000
163 -7.2076 2.00000
164 -7.1418 2.00000
165 -7.0972 2.00000
166 -7.0947 2.00000
167 -7.0693 2.00000
168 -7.0127 2.00000
169 -7.0114 2.00000
170 -6.9772 2.00000
171 -6.9040 2.00000
172 -6.8224 2.00000
173 -6.7677 2.00000
174 -6.7259 2.00000
175 -6.6428 2.00000
176 -6.5202 2.00000
177 -6.4978 2.00000
178 -6.4687 2.00000
179 -6.4383 2.00000
180 -6.3943 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
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Hartree 8782.91915 8896.43465 8880.88807 44.75402 60.12691 -61.36459
E(xc) -5285.90111 -5285.27839 -5284.38416 0.44919 0.09154 -0.24213
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Total 36.5792478 31.6040016 -41.7634836 2.1927225 1.5011873 4.1941898
in kB 19.7091863 17.0284845 -22.5024933 1.1814561 0.8088515 2.2598624
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
-.909E+01 0.538E+01 0.302E+02 0.810E-12 0.504E-12 -.391E-12 0.915E+01 -.528E+01 -.303E+02 -.972E-02 0.363E-02 0.254E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47895 1.41426 0.07022 0.039802 0.080986 0.002822
3.94866 0.83282 5.39909 -0.142222 0.075854 -0.212099
0.98130 3.89101 1.80346 0.049527 0.138103 -0.027840
3.38138 3.43067 3.59100 0.090198 -0.194002 -0.058949
1.55236 1.39224 7.17405 0.097966 -0.008825 -0.027342
3.89098 0.91189 12.64367 -0.105502 0.057629 -0.136451
0.88667 3.72702 9.05240 0.125473 -0.041526 -0.032465
3.22266 3.33223 10.97161 0.041497 0.148289 0.156823
1.49580 6.22077 -0.00200 0.133754 0.077971 -0.244698
3.82857 5.73867 5.49201 0.040959 -0.074104 -0.074216
0.96287 8.65349 1.69902 0.096777 -0.175074 -0.206099
3.16852 8.09921 3.62090 0.086547 -0.222525 -0.088890
1.43328 6.20790 7.32144 -0.090605 0.099028 0.140844
3.85959 5.68812 12.62639 -0.005370 0.126129 -0.052800
0.93400 8.71637 9.10478 -0.059486 -0.007556 0.247831
3.34314 8.26820 10.82703 -0.085825 -0.097551 -0.105282
1.62546 11.02837 0.00025 0.084249 0.064441 -0.042086
3.80558 10.46711 5.36442 -0.076878 0.142648 -0.215791
0.87191 13.41589 1.86719 0.128189 -0.008067 0.008450
3.22634 12.85928 3.63451 -0.126228 -0.031220 0.180306
1.52845 10.94627 7.23363 -0.028988 0.056614 0.164584
3.94276 10.62941 12.53659 0.149483 -0.362502 -0.060497
0.88422 13.35528 8.96894 -0.040704 0.094256 0.023166
3.30819 12.95838 10.76473 0.081350 -0.177175 -0.030164
6.25026 1.33069 0.11215 -0.066028 0.179116 0.033540
8.65098 1.25421 5.58908 0.140182 -0.194639 -0.234520
5.74831 3.84587 1.81512 -0.058352 0.014287 0.007219
8.13103 3.58911 3.65053 -0.161062 0.153584 -0.032748
6.08492 1.49429 7.37434 -0.121945 -0.311841 0.101290
8.58898 0.89123 12.63644 0.099571 -0.095353 -0.077610
5.53692 3.81030 9.11534 -0.006758 0.091852 0.107751
8.01375 3.41010 10.93320 -0.075220 0.059176 0.047814
6.25636 6.20669 0.00840 -0.061757 0.012891 -0.188360
8.71495 5.86170 5.55684 -0.002312 -0.070610 0.147806
5.63415 8.51733 1.86388 -0.016692 0.027579 -0.123861
8.23720 8.12588 3.75921 0.070726 -0.022996 0.072368
6.24045 6.25537 7.27133 -0.058400 -0.031867 0.166904
8.61774 5.82244 12.60758 -0.097441 0.214548 -0.077516
5.69053 8.72598 9.07546 -0.199249 -0.096232 0.239640
8.07961 8.18517 10.84266 -0.078684 -0.052307 -0.012228
6.27086 10.93329 0.01943 -0.003822 -0.155322 -0.029355
8.71552 10.56487 5.46676 -0.085185 0.099969 -0.073203
5.55699 13.26861 1.80346 0.022525 -0.071987 -0.173528
7.91666 12.73859 3.46913 -0.073458 0.006234 0.105613
6.35510 11.00578 7.19895 -0.126223 0.075653 0.198721
8.66690 10.56287 12.62271 -0.064023 -0.356770 -0.012490
5.67205 13.35478 8.97647 -0.047316 0.154588 -0.042205
8.01598 12.93409 10.81258 -0.139169 -0.066755 0.082983
10.90572 1.29568 0.02344 0.138040 0.156413 -0.137893
13.54114 1.17552 5.36946 0.041960 0.134247 0.081497
10.50587 3.97174 1.76626 0.080888 0.110897 -0.052191
12.94207 3.51548 3.51768 -0.034768 0.017101 -0.061898
11.05121 1.51786 7.39706 0.181992 -0.050733 0.395580
13.41374 0.82016 12.71423 -0.080491 -0.006506 0.002456
10.45687 3.86057 9.23148 0.089023 0.197077 0.207325
12.87033 3.21831 10.91864 -0.083962 0.065083 0.088471
11.06028 6.31774 -0.02712 0.187539 0.010791 -0.097378
13.42423 5.93298 5.41379 0.093670 -0.000169 -0.001617
10.40639 8.64346 1.74357 -0.007177 -0.114456 -0.169674
12.75917 8.39136 3.58457 -0.058338 -0.135931 -0.071812
11.05268 6.15398 7.37741 0.023937 -0.007199 0.071995
13.48554 5.66920 12.57835 -0.012499 0.073570 0.007771
10.46034 8.65109 9.04647 -0.089286 -0.041063 0.133776
12.94073 8.23103 10.78793 0.015192 -0.118220 -0.217100
11.06136 11.04461 14.34563 0.078688 -0.074634 -0.279195
13.35074 10.64917 5.47346 -0.078606 0.112170 0.045378
10.27035 13.30517 1.77129 0.239567 -0.030263 -0.182140
12.90862 13.07075 3.68484 -0.105969 0.163032 0.058651
11.04172 11.11983 7.26100 -0.010306 -0.142856 0.122106
13.51837 10.51560 12.64207 -0.012615 -0.141715 -0.093672
10.47937 13.43874 9.10365 0.048782 0.068147 0.060113
12.89907 12.85787 10.81940 0.073959 -0.063059 0.062378
1.44517 0.47724 1.39509 -0.042764 -0.023846 0.042539
0.99532 2.89093 0.52327 0.035877 -0.098219 -0.005255
3.41116 4.24638 5.01319 0.085856 0.075919 0.053403
4.26343 4.16152 2.39966 0.116407 0.062340 -0.033604
1.84086 3.34512 3.06588 -0.022847 0.060233 0.017588
3.07327 1.42888 6.64078 -0.158591 -0.042048 0.086031
0.69686 0.91805 5.87767 -0.129731 -0.054067 -0.074935
1.36306 0.45627 8.49086 -0.088898 -0.153438 -0.000905
3.83422 1.88587 11.33652 0.058360 -0.136255 0.125404
1.10428 2.87687 7.68278 -0.024923 0.019088 0.110547
3.18633 4.22172 12.33304 -0.060110 -0.131688 -0.128627
4.12262 4.08659 9.84932 0.076224 -0.052806 -0.200086
1.75506 3.17546 10.30817 -0.129068 0.021698 0.057385
3.00025 1.46129 13.88142 -0.094376 0.016295 0.066766
0.56429 0.84663 13.23912 0.119492 -0.050269 0.023227
1.58943 5.31181 1.33164 -0.027157 -0.149406 0.080121
3.70421 6.66544 4.16530 -0.124103 0.041209 0.010936
0.86462 7.64642 0.41887 -0.113244 0.168706 0.167705
3.10808 9.04178 4.94140 -0.005767 0.033649 0.103739
4.12359 8.69509 2.45535 0.049063 0.046086 -0.012467
1.70216 7.92647 2.96528 0.001174 0.120358 0.059875
2.96603 6.25524 6.77651 -0.051936 -0.109306 0.022812
0.54254 5.75287 6.03797 -0.077111 0.061268 -0.056594
1.30668 5.24185 8.63054 -0.090703 -0.035082 -0.016018
0.96934 7.66920 7.85841 0.046342 -0.245182 -0.253857
3.35701 9.15861 12.18174 0.067496 0.189322 0.135939
4.17394 8.98822 9.59734 0.145257 0.047818 -0.125968
1.78149 8.12486 10.35506 0.046231 0.067032 0.018870
2.98737 6.43254 13.77574 -0.162674 0.051684 0.126551
0.59437 5.53390 13.21732 0.066898 0.052187 0.119723
1.82880 9.94857 1.19620 -0.011918 0.166469 -0.044786
3.69205 11.35594 3.99247 -0.039216 -0.108987 0.191875
1.00938 12.40147 0.60738 -0.075268 -0.004675 0.084151
3.44390 13.71736 4.99981 -0.033603 -0.262770 -0.089523
4.01763 13.39007 2.30757 0.091944 0.013999 -0.101161
1.66710 12.88914 3.18711 0.051139 0.047695 -0.004292
3.03289 11.14308 6.63180 0.126449 -0.080098 -0.037796
1.59144 10.11104 8.63777 0.050030 0.132145 -0.189129
3.91457 11.50529 11.17072 -0.105010 0.149497 -0.017955
0.94551 12.41216 7.64489 0.025242 0.042050 0.021603
3.38078 13.84979 12.12273 -0.063677 0.012531 -0.092344
4.15706 13.56592 9.51813 -0.051787 -0.083963 0.011571
1.78243 12.83697 10.22720 -0.024171 0.025879 -0.005532
3.07664 11.32336 13.71195 -0.239319 0.124047 0.240365
0.65963 10.48052 13.19184 0.080903 -0.004576 0.015977
6.13152 0.36690 1.42218 -0.050557 -0.054917 0.046763
8.82365 2.30042 4.30832 0.216326 0.014852 0.261258
5.72806 2.80030 0.57308 -0.010684 -0.162211 -0.006342
7.91376 4.61867 4.89528 -0.005231 -0.025232 -0.063760
9.01884 4.15832 2.42793 0.050670 0.074399 0.134772
6.65445 3.25151 3.03800 0.242515 -0.033412 0.119467
5.44010 0.77940 6.05887 0.152584 0.050951 0.078367
6.26798 0.42830 8.59507 0.044408 0.028653 -0.077472
8.53325 1.94999 11.39884 -0.003345 0.013073 0.017383
5.18379 2.73586 7.95617 0.200333 -0.037772 -0.152455
8.01558 4.35141 12.26592 -0.029542 -0.101493 -0.049623
8.95767 4.09709 9.79867 0.015517 -0.039265 -0.006797
6.54311 3.25616 10.26413 0.127464 -0.052279 0.085743
7.78548 1.40942 13.96058 -0.145313 0.069038 0.146727
5.40468 0.80853 13.20960 -0.045374 -0.041103 -0.021019
6.42839 5.22030 1.28798 0.024188 -0.123668 0.133659
9.07990 6.82627 4.30840 -0.057461 0.125126 -0.007802
5.59089 7.59022 0.51147 0.028076 0.014125 0.099485
8.26693 9.05469 5.11544 -0.059747 0.018727 -0.123382
8.93133 8.73579 2.40887 -0.002381 -0.042046 -0.025499
7.75816 6.47874 6.73471 0.047300 -0.047845 -0.075943
5.37942 5.76388 5.98586 -0.130790 0.003282 -0.012612
6.17307 5.16429 8.47966 -0.003443 0.037904 -0.087601
8.57073 6.68886 11.22769 0.034662 -0.153961 0.169089
5.66813 7.66264 7.84155 -0.026649 -0.188584 -0.100214
8.16914 9.07670 12.18583 0.118720 0.261615 0.113772
8.93546 8.74741 9.59437 0.224998 0.100868 -0.177884
6.54095 8.13681 10.33101 -0.002222 -0.010297 0.006872
7.73256 6.51929 13.78069 -0.068524 -0.106493 -0.006294
5.36068 5.48277 13.24855 0.003565 0.021251 0.090414
6.15884 9.96947 1.32814 0.074633 -0.031137 0.030942
8.48079 11.32836 4.05167 -0.086649 0.253799 0.000161
5.67899 12.37881 0.45176 0.003935 0.199400 0.236630
8.67047 13.07306 2.03865 -0.065735 -0.135411 0.156829
6.33408 12.60171 3.07877 0.242098 0.209056 0.047455
7.89126 11.25112 6.69016 0.005841 -0.020066 0.104435
6.37270 10.08621 8.55685 0.056856 0.282970 -0.309518
8.56992 11.49360 11.30311 -0.044722 0.127554 -0.072399
5.69975 12.43083 7.64002 0.029224 -0.105689 -0.087846
7.93005 13.88787 12.12345 -0.059664 -0.089570 -0.092587
8.96116 13.59256 9.66694 0.113941 0.021196 -0.056056
6.53404 12.71281 10.18920 0.220054 0.021282 0.082730
7.81590 11.07537 13.91152 0.053077 -0.037976 0.011854
5.46282 10.42537 13.08023 -0.045012 0.049232 0.087741
10.63203 0.48793 1.42137 -0.138913 -0.188865 0.137651
13.55271 2.10259 4.01868 -0.047352 0.079640 0.028804
12.92608 4.51615 4.80748 -0.064176 0.111551 -0.043340
13.83325 4.11565 2.30321 0.029008 -0.010524 -0.024981
11.43764 3.32536 2.94157 0.096060 0.058123 0.088379
10.13235 0.91628 6.21611 -0.256226 -0.109128 -0.205848
11.11302 0.49091 8.67871 -0.061088 0.113676 -0.146091
13.30969 1.74139 11.37673 0.019541 -0.026100 0.045483
10.35108 2.88480 7.96243 -0.063034 -0.178121 -0.171512
12.96383 4.15599 12.24575 -0.005953 -0.196208 -0.086585
13.72945 3.68179 9.59899 0.035106 -0.029834 -0.040130
11.32069 3.21254 10.43845 0.007983 0.045271 0.008998
12.49386 1.25564 13.97969 -0.112711 -0.048482 0.062727
10.12176 0.64324 13.10641 -0.056290 -0.050599 -0.048491
11.04563 5.46419 1.35587 -0.002782 -0.077505 -0.025305
13.41262 7.03740 4.22882 0.068326 0.067194 0.052017
10.48952 7.79293 0.35277 -0.016580 -0.011912 0.183524
12.46951 9.43138 4.81409 0.020631 -0.000067 0.067317
11.33175 7.99692 2.90293 0.099415 -0.055001 0.109316
12.50421 6.35236 6.68788 0.018089 -0.010923 0.066615
10.09676 5.40971 6.28802 -0.141482 0.046973 -0.043242
11.15271 5.25250 8.73659 -0.062258 0.045232 -0.063771
10.49049 7.61310 7.79306 0.023906 0.018141 -0.032810
13.04699 9.01927 12.20983 0.078641 0.127928 0.136466
13.78183 8.97172 9.57715 -0.011921 -0.003665 -0.018601
11.38308 8.18671 10.29456 -0.019220 0.000484 0.049994
12.56464 6.35399 13.74281 -0.246750 0.039926 0.096840
10.13873 5.70268 13.15326 -0.058460 -0.029304 -0.059866
10.87831 10.13505 1.30819 0.048074 0.044066 0.029172
13.65213 11.75737 4.31660 -0.063993 -0.020958 -0.031700
10.58312 12.52707 0.36246 0.244496 0.114520 0.095286
12.89127 14.15157 4.90935 -0.184227 -0.213880 -0.201241
13.70774 13.57279 2.34414 -0.089492 -0.093706 0.045232
12.57478 11.29937 6.76456 0.025937 -0.139597 -0.101036
10.25697 10.59778 5.93356 -0.035327 0.147978 0.037370
10.93555 10.09552 8.51528 0.068469 0.182366 -0.265479
13.40722 11.38811 11.27568 0.006447 0.028383 -0.042746
10.43672 12.53133 7.75756 0.060847 0.035891 0.007183
13.01426 13.72845 12.18592 -0.028419 -0.117106 -0.059683
13.74572 13.42409 9.54739 0.055058 0.014860 0.048627
11.36294 12.77623 10.29772 -0.069484 0.012147 0.040921
12.61869 11.07353 13.87943 -0.095736 -0.119221 0.071825
10.21459 10.47222 13.08573 0.160502 0.044878 0.035321
4.03812 1.75106 3.81723 0.048666 0.035777 0.085016
4.03343 6.61738 11.06483 0.066983 -0.046769 0.072560
0.57823 10.00516 5.97887 0.058278 -0.147801 -0.174652
7.69935 2.14214 6.90760 0.246988 0.187320 -0.084257
6.55533 7.67683 3.23161 0.131731 -0.068650 0.033911
8.36991 14.16999 4.48923 0.060004 0.169926 -0.221078
5.52757 10.13154 5.81649 -0.025233 -0.145300 -0.119108
10.36070 3.02543 0.20781 -0.004419 -0.043022 0.115433
12.67777 2.00384 6.76254 0.009097 0.081996 0.002736
13.71168 9.21680 2.24601 0.022051 0.169536 0.072249
13.59050 6.54323 10.97545 -0.012303 -0.064450 0.052395
11.21303 12.59149 3.20725 -0.008354 -0.118793 -0.071978
3.58620 1.15322 3.01466 -0.049956 0.003533 0.028996
3.65498 6.03899 10.21704 -0.074148 -0.017850 0.038560
0.49579 8.95737 6.30262 -0.027887 0.201976 0.027820
7.55543 3.18537 6.57648 0.051399 -0.215675 -0.126121
6.68243 6.64128 2.87294 -0.061226 0.010799 -0.026656
8.14760 0.42254 3.60629 -0.081516 0.179918 -0.054875
5.55236 9.06760 6.10260 0.075928 0.062145 -0.051257
10.84738 3.58061 13.77879 0.111021 0.027136 -0.034016
12.56060 3.05655 6.45266 0.010441 -0.080791 0.081440
13.86154 10.25824 2.57071 -0.005903 0.012797 0.020348
13.14284 5.94206 10.17603 -0.088770 -0.040817 -0.007355
11.29635 11.52046 2.94958 -0.062045 0.087172 -0.056444
5.11753 1.78035 3.60103 -0.060884 0.027090 -0.000905
5.11774 6.68828 10.91310 -0.000485 0.009341 -0.023734
1.15063 9.97158 5.04257 -0.031224 0.034153 0.040108
8.28759 2.21553 7.83143 0.061604 -0.134295 -0.109186
5.89570 7.58321 4.09849 -0.030271 0.042810 0.085373
9.46810 14.01950 4.34664 -0.152797 0.135481 0.104881
6.10939 10.21716 4.88951 -0.004704 0.074320 0.019196
9.28442 3.07317 -0.00331 -0.057125 -0.100601 -0.091795
13.32862 2.02857 7.64192 0.077946 -0.001123 0.036170
13.07734 9.28291 1.35525 -0.007132 -0.032729 -0.028398
0.29008 6.57286 10.77462 -0.001265 0.052312 -0.045169
10.65694 12.56875 4.15419 -0.092595 0.117812 -0.092231
-----------------------------------------------------------------------------------
total drift: 0.052258 0.110797 -0.054891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.0449620937 eV
energy without entropy= -1791.1970393320 energy(sigma->0) = -1791.09565451
d Force = 0.1652744E-01[ 0.167E-02, 0.314E-01] d Energy = 0.1657385E-01-0.464E-04
d Force =-0.5537007E+01[-0.549E+01,-0.558E+01] d Ewald =-0.5536937E+01-0.707E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1729354E-01 (-0.4300417E+01)
number of electron 1152.0000101 magnetization
augmentation part 77.2204497 magnetization
free energy = -0.179106226321E+04 energy without entropy= -0.179121219642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8149537E-01 (-0.9326495E-01)
number of electron 1152.0000101 magnetization
augmentation part 77.2254173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
0.8688
free energy = -0.179114375858E+04 energy without entropy= -0.179129082983E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.6839160E-02 (-0.1924407E-02)
number of electron 1152.0000101 magnetization
augmentation part 77.2213109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
1.0186 1.7116
free energy = -0.179113691942E+04 energy without entropy= -0.179128251436E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3764352E-02 (-0.1627235E-02)
number of electron 1152.0000101 magnetization
augmentation part 77.2206942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.0622 0.9765 0.6595
free energy = -0.179113315507E+04 energy without entropy= -0.179127436925E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1090332E-03 (-0.8558627E-03)
number of electron 1152.0000101 magnetization
augmentation part 77.2207061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
2.1256 0.8100 0.8100 0.4451
free energy = -0.179113304604E+04 energy without entropy= -0.179127204205E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2351409E-03 (-0.1318857E-03)
number of electron 1152.0000101 magnetization
augmentation part 77.2202530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
2.1783 0.7859 0.7859 0.6970 0.5249
free energy = -0.179113281090E+04 energy without entropy= -0.179127057274E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2239094E-03 (-0.3503775E-04)
number of electron 1152.0000101 magnetization
augmentation part 77.2202304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.3240 1.1627 1.1627 0.7446 0.7446 0.4486
free energy = -0.179113258699E+04 energy without entropy= -0.179126880512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3532677E-03 (-0.1540203E-04)
number of electron 1152.0000101 magnetization
augmentation part 77.2202346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
2.4732 1.6650 1.1733 0.9025 0.9025 0.6465 0.4542
free energy = -0.179113223372E+04 energy without entropy= -0.179126529586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3750127E-03 (-0.4321557E-04)
number of electron 1152.0000101 magnetization
augmentation part 77.2202993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1360
2.5411 1.6632 1.2071 0.9795 0.9795 0.7238 0.4636 0.5301
free energy = -0.179113185871E+04 energy without entropy= -0.179126092302E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2935682E-03 (-0.6384393E-04)
number of electron 1152.0000101 magnetization
augmentation part 77.2204842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
2.5757 1.8195 1.2346 1.2346 1.1083 0.8206 0.8206 0.6270 0.4534
free energy = -0.179113156514E+04 energy without entropy= -0.179125674995E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2327587E-03 (-0.3155920E-04)
number of electron 1152.0000101 magnetization
augmentation part 77.2203853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
4.3053 2.7576 1.4237 1.4237 1.0899 1.0899 0.7793 0.7793 0.4526 0.6035
free energy = -0.179113133238E+04 energy without entropy= -0.179125317092E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.3683435E-03 (-0.6548860E-04)
number of electron 1152.0000101 magnetization
augmentation part 77.2204091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
5.6809 2.5974 1.3405 1.3405 1.1162 1.1162 0.7674 0.7674 0.4524 0.6071
0.6071
free energy = -0.179113096404E+04 energy without entropy= -0.179124583364E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.9574721E-04 (-0.1421797E-03)
number of electron 1152.0000101 magnetization
augmentation part 77.2207261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
5.7709 2.6015 1.3453 1.3453 1.0992 1.0992 0.7689 0.7689 0.4523 0.6102
0.6102 0.0403
free energy = -0.179113105978E+04 energy without entropy= -0.179124465706E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6787261E-05 (-0.9116376E-05)
number of electron 1152.0000101 magnetization
augmentation part 77.2207261 magnetization
free energy = -0.179113106657E+04 energy without entropy= -0.179124485850E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0146 2 -86.5527 3 -86.9291 4 -86.6494 5 -86.9809
6 -87.0860 7 -87.3138 8 -87.1030 9 -86.7499 10 -87.1709
11 -86.3979 12 -86.9245 13 -87.2889 14 -86.5413 15 -86.9062
16 -86.4810 17 -86.9130 18 -86.5568 19 -86.9768 20 -86.9751
21 -86.5073 22 -86.8802 23 -87.0290 24 -87.0112 25 -87.1995
26 -86.4081 27 -87.1822 28 -86.9705 29 -86.4144 30 -87.0048
31 -87.1540 32 -87.1770 33 -86.9746 34 -87.0708 35 -86.6631
36 -86.6312 37 -87.2792 38 -87.1053 39 -87.0663 40 -87.0100
41 -87.0089 42 -86.9604 43 -87.1367 44 -86.6776 45 -86.6428
46 -86.9825 47 -86.8906 48 -86.9970 49 -86.4485 50 -86.4622
51 -86.5118 52 -86.9470 53 -86.4466 54 -86.9386 55 -87.0164
56 -87.0964 57 -87.0042 58 -87.1985 59 -87.0081 60 -86.5236
61 -87.1922 62 -86.4888 63 -87.0153 64 -86.4601 65 -86.9115
66 -86.3928 67 -86.5038 68 -86.4357 69 -86.9700 70 -86.9190
71 -86.9654 72 -86.9399 73 -72.9501 74 -72.9571 75 -73.0024
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81 -73.0960 82 -73.0994 83 -72.9191 84 -73.1191 85 -73.2014
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91 -72.8651 92 -72.8083 93 -72.8677 94 -73.1946 95 -73.1254
96 -73.2027 97 -73.1099 98 -72.8023 99 -72.8192 100 -72.9250
101 -72.7646 102 -72.7519 103 -72.6357 104 -72.8674 105 -72.9459
106 -72.8747 107 -73.1011 108 -72.8953 109 -72.8145 110 -72.7807
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131 -73.0796 132 -73.0725 133 -73.1175 134 -72.7918 135 -72.8544
136 -72.9011 137 -72.9847 138 -73.1116 139 -73.1119 140 -73.2470
141 -73.0194 142 -73.1941 143 -72.9354 144 -72.9855 145 -73.1077
146 -73.0160 147 -72.9264 148 -72.8860 149 -73.0312 150 -72.9849
151 -72.6096 152 -73.0288 153 -72.9424 154 -72.9246 155 -72.9599
156 -72.8983 157 -72.9194 158 -72.9872 159 -72.9199 160 -72.9362
161 -72.8972 162 -72.7038 163 -72.7774 164 -73.0671 165 -72.9231
166 -72.8233 167 -72.7299 168 -72.8221 169 -72.9636 170 -72.8020
171 -72.8459 172 -73.2482 173 -73.0323 174 -72.8040 175 -72.6395
176 -72.7286 177 -72.9741 178 -73.0119 179 -72.6611 180 -72.7442
181 -73.1419 182 -73.1038 183 -73.1293 184 -73.0630 185 -72.7676
186 -72.6916 187 -72.8862 188 -72.8608 189 -73.0797 190 -73.0519
191 -72.6288 192 -72.6966 193 -72.7038 194 -72.8427 195 -72.8750
196 -73.0095 197 -72.9757 198 -72.7936 199 -72.8954 200 -72.8217
201 -72.8957 202 -72.9012 203 -72.9285 204 -72.9177 205 -50.1778
206 -50.0124 207 -50.0832 208 -50.1779 209 -50.2734 210 -50.3395
211 -50.3309 212 -49.9872 213 -50.1619 214 -50.0954 215 -49.9793
216 -50.2038 217 -34.4190 218 -34.3815 219 -34.3474 220 -34.4125
221 -34.5168 222 -34.6877 223 -34.5930 224 -34.2487 225 -34.4152
226 -34.3918 227 -34.2908 228 -34.3463 229 -34.4632 230 -34.4082
231 -34.4094 232 -34.4027 233 -34.5306 234 -34.7536 235 -34.6383
236 -34.3167 237 -34.5310 238 -34.4525 239 -34.3161 240 -34.5395
E-fermi : 1.0731 XC(G=0): -8.8756 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
18.824 26.266 0.001 -0.000 0.001 0.002 -0.000 0.002
26.266 36.654 0.001 -0.000 0.002 0.003 -0.000 0.003
0.001 0.001 4.226 0.000 0.000 7.879 0.001 0.000
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0.002 0.003 7.879 0.001 0.000 14.699 0.001 0.000
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0.002 0.003 0.000 0.001 7.879 0.000 0.001 14.699
total augmentation occupancy for first ion, spin component: 1
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-7.241 3.980 -0.065 0.023 -0.061 0.022 -0.008 0.020
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0.014 -0.008 -0.063 -2.159 0.005 0.024 0.740 -0.002
-0.030 0.020 0.043 0.005 -2.007 -0.016 -0.002 0.682
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14095.04346-14064.07571-12747.71682 109.23978 122.81109 -153.61776
Hartree 8793.00894 8887.49572 8889.15003 41.28012 59.21371 -64.41695
E(xc) -5286.18069 -5285.54334 -5284.67048 0.45720 0.09141 -0.24879
Local -11495.37820-11627.88665-12784.39387 -135.42505 -179.09402 208.12246
n-local -1043.57545 -1056.88496 -984.62017 -2.61120 3.57479 -1.14519
augment 555.20180 557.14020 541.22138 -0.39088 -0.20659 0.75945
Kinetic 21072.90775 21084.67651 20793.44125 -11.24353 -5.15101 14.99459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 38.1402585 32.1213292 -40.3891131 1.3064336 1.2393789 4.4478075
in kB 20.5502712 17.3072247 -21.7619717 0.7039167 0.6677871 2.3965136
external PRESSURE = 5.3651747 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.266E+01 0.996E+00 0.655E+01 -.368E+01 -.357E+01 -.818E+01 0.108E+01 0.257E+01 0.162E+01 0.742E-02 0.439E-02 0.368E-02
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-----------------------------------------------------------------------------------------------
-.985E+01 0.497E+01 0.327E+02 0.115E-11 0.119E-11 0.313E-12 0.999E+01 -.487E+01 -.328E+02 -.162E-01 -.158E-02 -.700E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47913 1.41531 0.06992 0.035486 -0.072706 0.054703
3.94895 0.83312 5.39407 -0.040168 0.002941 0.236530
0.98608 3.89474 1.80177 -0.038162 -0.006237 -0.005306
3.38534 3.42742 3.59130 0.005593 0.068779 0.059190
1.55231 1.39144 7.17254 -0.036588 -0.036613 -0.003711
3.89023 0.91190 12.64167 -0.075437 -0.044025 -0.042361
0.88554 3.72395 9.05508 0.096014 0.027153 -0.182327
3.21980 3.33560 10.97475 0.082729 -0.019126 -0.024852
1.49610 6.22196 -0.00656 -0.093483 0.238839 -0.059401
3.82858 5.73521 5.49213 0.141060 0.111891 0.016123
0.96220 8.65294 1.69404 0.093515 0.135510 0.041250
3.16664 8.09515 3.61763 0.144476 -0.052927 0.116920
1.43261 6.20861 7.32336 -0.056604 0.049002 0.056379
3.85884 5.69244 12.62653 -0.027932 -0.046941 0.035683
0.93458 8.71462 9.10731 -0.062501 0.235608 -0.071002
3.34421 8.26634 10.82776 -0.192179 0.096680 -0.071798
1.62904 11.03122 -0.00023 -0.030164 -0.021361 0.142177
3.80621 10.46571 5.35707 -0.104439 -0.013447 -0.024690
0.87232 13.41885 1.87030 -0.023998 -0.069337 -0.005394
3.22609 12.85669 3.63372 -0.152739 -0.092639 0.108698
1.52771 10.94921 7.23327 0.017794 -0.107773 -0.131373
3.94254 10.62671 12.53476 0.185495 -0.116813 0.176576
0.88248 13.35421 8.96757 -0.095597 0.065784 -0.039090
3.30761 12.95455 10.76156 0.034113 -0.056526 -0.088786
6.24715 1.33043 0.11295 0.055255 -0.006530 0.005364
8.65431 1.25061 5.58353 0.093517 -0.015681 -0.028265
5.75185 3.84419 1.81644 0.089127 -0.015999 -0.032025
8.13104 3.60047 3.65380 0.038101 -0.064068 0.222315
6.08354 1.48970 7.37658 0.085505 -0.017217 0.061080
8.58599 0.88870 12.63651 0.110761 -0.089141 -0.086071
5.53474 3.80810 9.11929 0.083437 -0.038345 -0.139582
8.01163 3.40958 10.93515 -0.056371 0.047912 0.027645
6.25375 6.20299 0.00797 0.063131 0.202320 -0.029743
8.71443 5.86526 5.56201 -0.000763 -0.098843 0.046793
5.63699 8.51428 1.86794 -0.033027 0.117874 -0.022359
8.23927 8.12226 3.76213 0.131494 0.017038 0.120981
6.23857 6.25514 7.27374 0.077365 -0.108005 0.092801
8.61373 5.82306 12.60736 -0.048496 0.083808 -0.079435
5.68942 8.72368 9.07798 -0.024348 0.108164 -0.036518
8.08025 8.18362 10.84078 0.024149 -0.043159 0.033153
6.27211 10.93173 0.02074 0.034953 -0.162763 0.115870
8.71238 10.56714 5.46781 -0.164582 0.129069 -0.195604
5.55578 13.26931 1.80403 0.150017 -0.166976 0.025525
7.91991 12.74336 3.46433 0.004029 0.060369 0.165159
6.34989 11.00670 7.19725 -0.016282 0.038536 -0.029492
8.66915 10.55798 12.62287 -0.062027 -0.167999 0.013923
5.67065 13.35265 8.97277 0.079644 0.204594 -0.081821
8.01359 12.93197 10.81305 -0.095401 -0.060307 -0.020896
10.90427 1.29383 0.02424 0.009375 0.062080 -0.054691
13.53885 1.17972 5.37088 -0.018172 0.073792 0.094817
10.50566 3.97364 1.76449 0.059579 0.045581 0.047228
12.94464 3.52117 3.51411 -0.051386 -0.035991 0.169548
11.05464 1.51778 7.40498 -0.008627 0.030015 0.217229
13.41222 0.81668 12.71665 -0.096662 -0.134273 0.040877
10.45543 3.86224 9.24254 0.056306 0.108090 -0.240142
12.86967 3.21600 10.91909 -0.136022 -0.005714 0.112566
11.06066 6.31687 -0.03153 -0.000443 0.006442 0.072436
13.42552 5.93724 5.41383 0.073927 0.115925 -0.101526
10.40575 8.63894 1.74044 0.097326 0.039688 0.132651
12.76111 8.39487 3.57952 -0.033261 0.008419 0.008086
11.05332 6.15300 7.38105 0.005806 -0.090432 -0.035951
13.48740 5.67004 12.57702 -0.180170 -0.037578 -0.059449
10.46073 8.64915 9.04815 -0.030351 0.127544 -0.104822
12.94074 8.22712 10.78651 0.025170 -0.051272 -0.169780
11.06610 11.04126 14.34171 0.044673 0.014114 -0.080420
13.34930 10.65301 5.47365 0.002865 -0.062309 -0.125351
10.27053 13.30016 1.76519 0.142848 -0.109874 -0.015333
12.90555 13.07505 3.68593 -0.123666 -0.017025 0.041000
11.04075 11.12057 7.25973 -0.039580 -0.053325 0.044132
13.52041 10.50996 12.64085 -0.008306 0.000914 -0.013396
10.47940 13.43892 9.10763 0.075810 0.124585 -0.089074
12.89705 12.85269 10.82057 0.094713 -0.048774 -0.010913
1.44480 0.47898 1.39724 -0.021788 0.047416 0.007687
0.99917 2.88964 0.52249 0.013062 0.085201 0.093475
3.41804 4.24461 5.01641 0.049756 -0.149789 -0.111324
4.26840 4.16339 2.40143 0.072660 -0.011158 0.014229
1.84535 3.34936 3.06692 -0.028254 0.059234 -0.030428
3.07020 1.42455 6.64119 0.046380 -0.082321 -0.101505
0.69499 0.92161 5.87509 -0.078423 -0.068806 -0.054922
1.35838 0.45521 8.48896 -0.072633 -0.135903 -0.014244
3.83418 1.88721 11.34032 0.010367 0.031063 0.023994
1.10970 2.87602 7.68391 -0.036936 0.059069 0.151561
3.17926 4.22393 12.33213 0.019118 0.081125 -0.007460
4.12343 4.08564 9.84921 -0.114032 -0.045445 -0.040489
1.75117 3.17694 10.31158 -0.026541 0.007116 0.138481
2.99888 1.45857 13.88136 -0.030388 0.023039 0.035427
0.56392 0.84616 13.24262 0.053486 -0.060235 -0.029134
1.59337 5.31275 1.32774 0.007453 -0.091366 0.053119
3.69916 6.66336 4.16651 -0.110199 -0.049823 0.012454
0.85896 7.64899 0.42109 -0.039004 -0.162607 -0.077197
3.10800 9.03799 4.94394 0.002081 -0.034295 -0.019818
4.12569 8.69374 2.45887 0.100474 0.039939 -0.067699
1.70392 7.93106 2.96297 -0.118045 0.055799 -0.019125
2.96723 6.24842 6.77918 -0.074077 -0.112793 0.036882
0.54381 5.76043 6.03637 -0.050408 0.021488 -0.055382
1.30099 5.24152 8.63067 -0.096512 -0.103833 0.039841
0.96858 7.66760 7.85794 0.051961 -0.141227 -0.151919
3.35655 9.16022 12.18503 0.026462 -0.039284 -0.008072
4.17625 8.98874 9.59986 0.044606 0.013139 -0.037790
1.78122 8.12676 10.35331 0.239920 -0.005580 0.187970
2.98270 6.43603 13.77472 0.030117 0.070695 0.024936
0.59436 5.53566 13.21692 0.079484 0.028270 0.117964
1.83503 9.94710 1.19512 -0.031749 0.182275 -0.128434
3.68762 11.35164 3.98946 -0.049394 0.020644 0.060139
1.01042 12.40198 0.61242 -0.056511 -0.006545 0.074304
3.44720 13.71467 4.99826 0.013914 -0.145343 -0.086737
4.01625 13.38797 2.30617 0.056133 0.026436 -0.075760
1.66624 12.89583 3.19097 0.083540 0.040144 0.028001
3.03302 11.14239 6.62505 0.088424 -0.051996 -0.013635
1.59331 10.11346 8.63044 -0.012839 -0.153098 0.063202
3.91285 11.50502 11.17119 -0.077432 0.059994 -0.020932
0.94215 12.40900 7.64348 -0.001580 0.214553 0.076014
3.38208 13.84978 12.11723 -0.060661 0.029634 -0.088404
4.15770 13.55940 9.51211 -0.174283 -0.076217 0.093968
1.78026 12.83788 10.22381 0.091686 -0.006278 0.073072
3.07538 11.32739 13.71270 -0.015882 0.082383 0.046272
0.66208 10.48308 13.19336 0.034122 -0.025787 -0.043652
6.13101 0.36433 1.42336 -0.051762 0.076782 -0.017296
8.83489 2.31688 4.32452 0.128210 0.223529 0.096339
5.72572 2.79501 0.57430 -0.067304 0.044271 0.115341
7.90209 4.63044 4.89491 0.004569 -0.011774 -0.053366
9.02020 4.16394 2.43442 0.161739 0.110034 0.005707
6.66088 3.25211 3.04089 0.034817 -0.052249 -0.014477
5.44302 0.78284 6.06231 -0.156247 -0.056983 -0.225879
6.26784 0.42999 8.59346 0.006048 -0.234559 0.101833
8.53165 1.95150 11.40092 0.001779 -0.061274 0.046212
5.18380 2.73141 7.95632 0.155372 0.080192 -0.025723
8.01071 4.34918 12.26721 -0.017083 0.013124 0.020663
8.95680 4.09833 9.80429 -0.032460 -0.007718 0.011132
6.54300 3.25624 10.26438 0.105917 -0.070886 0.122527
7.78327 1.40700 13.96155 -0.179587 0.079107 0.152008
5.40441 0.80675 13.20968 -0.107081 -0.034377 -0.038587
6.43412 5.21751 1.28534 -0.022470 -0.220260 0.179906
9.08589 6.82598 4.31136 -0.073969 0.115244 0.009219
5.59152 7.58639 0.51891 0.021235 -0.085953 -0.003453
8.27364 9.05323 5.11807 -0.085561 0.023131 -0.155445
8.93308 8.73236 2.41183 -0.013260 -0.047291 -0.057241
7.76096 6.48099 6.73970 -0.116355 -0.019653 0.028495
5.38193 5.76759 5.98505 -0.212587 -0.010419 -0.057905
6.16892 5.15943 8.47805 0.012340 0.092956 -0.078549
8.57038 6.68562 11.22678 -0.002190 -0.073524 0.116706
5.66388 7.65876 7.84334 -0.047397 -0.068737 0.013163
8.17379 9.07448 12.18638 0.077814 0.135415 0.031504
8.93847 8.74594 9.59346 0.067184 0.087595 -0.098359
6.54172 8.13763 10.33137 -0.015992 -0.024669 0.034438
7.72709 6.51950 13.77766 -0.073102 -0.084612 -0.002582
5.35796 5.48222 13.25391 -0.183616 -0.048287 -0.072146
6.16301 9.96542 1.33042 0.057416 -0.000118 -0.021118
8.47072 11.33396 4.05350 -0.038624 0.125857 0.114417
5.68284 12.37715 0.45825 0.001002 0.135236 0.154092
8.66784 13.04689 2.02466 0.054665 -0.054257 0.124355
6.33717 12.61439 3.08818 -0.010830 0.239100 -0.109413
7.88913 11.24985 6.69186 -0.058785 -0.001016 0.152246
6.37001 10.08923 8.54928 -0.057850 -0.050057 -0.037107
8.56969 11.49283 11.30314 -0.045627 0.049502 -0.000991
5.69755 12.42956 7.63641 -0.018909 0.014847 -0.065947
7.92487 13.88569 12.12185 -0.060034 -0.027491 -0.053208
8.96244 13.59046 9.66750 -0.007424 0.020475 0.026178
6.53345 12.70901 10.18428 0.228250 0.032669 0.094007
7.81609 11.07003 13.91312 0.130496 -0.050762 -0.061367
5.46448 10.42793 13.08293 -0.186051 0.014951 -0.027442
10.62461 0.48357 1.42461 -0.116717 -0.031550 0.017697
13.55246 2.10851 4.02332 -0.040445 0.138692 -0.042872
12.92414 4.52374 4.80444 -0.032184 0.066585 -0.097842
13.83690 4.11750 2.30271 0.178877 0.029534 -0.137861
11.44414 3.32975 2.93993 -0.058153 0.067168 -0.030035
10.12753 0.91286 6.22514 -0.093560 -0.108239 -0.103584
11.11315 0.49515 8.68518 -0.058277 -0.047783 -0.038374
13.30621 1.73835 11.38337 0.002280 0.058180 -0.047285
10.35008 2.88479 7.96588 -0.037080 -0.043708 0.019457
12.96357 4.15332 12.24359 0.057792 -0.055458 0.016615
13.72773 3.67342 9.59830 0.040455 -0.024695 -0.055012
11.31733 3.21401 10.44224 0.158120 -0.029549 0.167416
12.49057 1.24411 13.98415 -0.031842 -0.026764 0.031810
10.11768 0.63955 13.10736 -0.032746 -0.029472 -0.029205
11.04725 5.46197 1.35181 0.010038 -0.010690 -0.054243
13.41615 7.04726 4.22939 0.117004 -0.104580 0.156672
10.48738 7.79033 0.35696 0.001095 -0.146230 -0.027732
12.46868 9.43505 4.81093 0.020642 0.014366 0.052084
11.33606 7.99584 2.90428 -0.075238 -0.039626 -0.065340
12.50536 6.34905 6.68874 -0.043760 0.004135 0.125350
10.09345 5.40864 6.29095 -0.036042 0.054187 0.038747
11.15309 5.25234 8.74070 -0.068444 0.045450 -0.034709
10.49053 7.61157 7.79361 0.025944 0.059126 0.002732
13.04785 9.01608 12.21377 0.057865 -0.025003 -0.005118
13.78512 8.97163 9.57948 -0.084124 -0.009338 0.021740
11.38064 8.18804 10.29367 0.125873 -0.027277 0.168914
12.55804 6.35133 13.74055 0.020710 0.029096 -0.038768
10.13503 5.70226 13.15329 -0.101867 -0.027287 -0.090335
10.87935 10.13374 1.30665 0.003346 -0.014110 0.005457
13.65401 11.76153 4.31894 -0.095729 0.072826 -0.065664
10.60172 12.52982 0.35953 0.227299 0.031135 0.021060
12.88649 14.15555 4.90604 -0.145999 -0.069736 -0.094448
13.70411 13.57274 2.34528 0.045109 -0.059769 -0.030712
12.57516 11.29350 6.76228 -0.090008 -0.041300 0.056032
10.25116 10.60812 5.93093 0.117298 0.147278 0.087908
10.93346 10.09730 8.51063 0.026854 -0.021049 -0.131853
13.40685 11.38283 11.27316 0.004847 -0.006947 -0.001564
10.43634 12.53269 7.75982 0.107876 0.033764 0.008175
13.01545 13.72245 12.18577 0.002195 -0.024554 -0.000701
13.74589 13.41952 9.54803 -0.012194 0.012188 0.080997
11.35998 12.77371 10.29868 0.023293 -0.013826 0.119458
12.62072 11.06895 13.88055 0.054889 -0.155127 -0.039191
10.21790 10.47333 13.08450 0.078040 0.002924 -0.047427
4.03925 1.75069 3.81684 0.074236 -0.046733 -0.092816
4.03441 6.61785 11.06674 -0.014469 -0.081030 0.002589
0.57673 10.00319 5.97373 0.148119 0.097482 -0.131734
7.69971 2.14208 6.90974 0.168740 -0.037309 -0.185469
6.55599 7.67638 3.23932 0.081216 -0.084254 -0.021180
8.38117 14.18858 4.46524 -0.035020 -0.029763 -0.251667
5.52832 10.13110 5.80938 0.015792 -0.035007 -0.114534
10.35960 3.02394 0.20870 0.068196 -0.044440 0.083320
12.67876 2.00628 6.76746 0.060858 -0.007517 -0.009140
13.71353 9.22391 2.24286 0.034304 0.032310 0.080181
13.58919 6.53978 10.97453 -0.045878 -0.034289 0.018799
11.20974 12.59287 3.21020 -0.027320 -0.108704 -0.122292
3.58561 1.15017 3.01543 -0.036756 0.033873 0.041799
3.64832 6.03892 10.22170 -0.061707 -0.016319 0.050468
0.49837 8.96162 6.29929 -0.051547 0.035207 0.065586
7.55794 3.18041 6.57674 0.030675 -0.091056 -0.156392
6.67295 6.64130 2.87707 -0.025348 -0.004355 -0.008874
8.15453 0.43738 3.58400 -0.030420 0.206836 -0.088913
5.56497 9.06941 6.09342 0.045703 -0.003566 -0.041827
10.85222 3.57946 13.78127 0.085864 0.004888 0.000427
12.57009 3.05780 6.45932 -0.035240 -0.010158 0.061931
13.85567 10.26366 2.56737 0.037922 0.078647 0.037550
13.13884 5.93783 10.17536 -0.073649 -0.025147 0.031015
11.28766 11.52098 2.95558 -0.037164 0.074338 -0.050116
5.11707 1.78210 3.59496 -0.034009 0.000635 0.020788
5.11481 6.68642 10.90797 0.098898 0.009101 -0.024034
1.15417 9.97265 5.04010 -0.059493 0.031097 0.046826
8.28707 2.21281 7.83019 0.129548 -0.122718 -0.030711
5.89204 7.58390 4.10288 -0.016513 0.057408 0.094168
9.47782 14.03558 4.33151 -0.105706 0.169472 0.046426
6.11459 10.22441 4.88526 -0.019015 0.080302 0.030329
9.28614 3.06995 -0.01072 -0.093664 -0.090863 -0.085340
13.33508 2.02853 7.64289 0.067249 -0.018990 0.040295
13.07695 9.28595 1.35524 -0.035232 -0.029281 -0.067099
0.28700 6.57405 10.76673 0.007373 0.038563 -0.036092
10.65342 12.57439 4.15669 -0.101427 0.121367 -0.087183
-----------------------------------------------------------------------------------
total drift: 0.123408 0.099516 -0.071823
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.1310665704 eV
energy without entropy= -1791.2448585015 energy(sigma->0) = -1791.16899721
d Force = 0.8312137E-01[ 0.352E-01, 0.131E+00] d Energy = 0.8610448E-01-0.298E-02
d Force =-0.1121693E+02[-0.111E+02,-0.114E+02] d Ewald =-0.1121705E+02 0.121E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.086104 1 .order -0.083121 -0.131065 -0.035178
(g-gl).g = 0.358E+00 g.g = 0.381E+00 gl.gl = 0.364E+00
g(Force) = 0.381E+00 g(Stress)= 0.000E+00 ortho = 0.766E-02
gamma = 0.98519
trial = 0.33759
opt step = 0.43732 (harmonic = 0.46144) maximal distance =0.02410286
next E = -1791.136340 (d E = -0.09138)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.4005032E-03 (-0.3754741E+00)
number of electron 1152.0000099 magnetization
augmentation part 77.2244074 magnetization
free energy = -0.179113146029E+04 energy without entropy= -0.179124216769E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6607671E-02 (-0.8064642E-02)
number of electron 1152.0000099 magnetization
augmentation part 77.2239540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
0.8677
free energy = -0.179113806796E+04 energy without entropy= -0.179124538898E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.9904362E-03 (-0.2023604E-03)
number of electron 1152.0000099 magnetization
augmentation part 77.2237980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
1.0451 1.5883
free energy = -0.179113707752E+04 energy without entropy= -0.179124088837E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1285532E-02 (-0.1334268E-03)
number of electron 1152.0000099 magnetization
augmentation part 77.2240443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
1.9468 0.9979 0.5991
free energy = -0.179113579199E+04 energy without entropy= -0.179123207858E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4702389E-03 (-0.2193127E-03)
number of electron 1152.0000099 magnetization
augmentation part 77.2243077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
1.9560 0.8964 0.6474 0.3830
free energy = -0.179113532175E+04 energy without entropy= -0.179122764304E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2428486E-03 (-0.4259051E-04)
number of electron 1152.0000099 magnetization
augmentation part 77.2240238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
1.9715 0.8829 0.6368 0.3686 0.3686
free energy = -0.179113507890E+04 energy without entropy= -0.179122568131E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.2333104E-04 (-0.7185005E-05)
number of electron 1152.0000099 magnetization
augmentation part 77.2241486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
1.9799 0.8845 0.6169 0.3938 0.3938 0.0359
free energy = -0.179113505557E+04 energy without entropy= -0.179122549444E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.8034971E-05 (-0.1294340E-06)
number of electron 1152.0000099 magnetization
augmentation part 77.2241486 magnetization
free energy = -0.179113506361E+04 energy without entropy= -0.179122559055E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0174 2 -86.5553 3 -86.9423 4 -86.6557 5 -86.9748
6 -87.0926 7 -87.3255 8 -87.1220 9 -86.7740 10 -87.1640
11 -86.3785 12 -86.9053 13 -87.2893 14 -86.5771 15 -86.9324
16 -86.5192 17 -86.9047 18 -86.5291 19 -86.9706 20 -86.9683
21 -86.4835 22 -86.8951 23 -87.0279 24 -87.0202 25 -87.2005
26 -86.3673 27 -87.1918 28 -86.9535 29 -86.3788 30 -87.0173
31 -87.1499 32 -87.1798 33 -86.9817 34 -87.0543 35 -86.6542
36 -86.6160 37 -87.2758 38 -87.1170 39 -87.0834 40 -87.0284
41 -87.0075 42 -86.9350 43 -87.1259 44 -86.6386 45 -86.6232
46 -86.9904 47 -86.8886 48 -86.9996 49 -86.4712 50 -86.4543
51 -86.5294 52 -86.9418 53 -86.4289 54 -86.9552 55 -87.0162
56 -87.1215 57 -87.0199 58 -87.1896 59 -86.9995 60 -86.4876
61 -87.1923 62 -86.5463 63 -87.0243 64 -86.5171 65 -86.9084
66 -86.3493 67 -86.4914 68 -86.4145 69 -86.9579 70 -86.9326
71 -86.9596 72 -86.9484 73 -72.9477 74 -72.9682 75 -72.9999
76 -72.9580 77 -72.9036 78 -72.8182 79 -72.7822 80 -72.9815
81 -73.1077 82 -73.0996 83 -72.9452 84 -73.1309 85 -73.2191
86 -73.0306 87 -72.9865 88 -72.8333 89 -73.0311 90 -72.7413
91 -72.8262 92 -72.7916 93 -72.8517 94 -73.1889 95 -73.1209
96 -73.2114 97 -73.1206 98 -72.8295 99 -72.8480 100 -72.9617
101 -72.7950 102 -72.8020 103 -72.6053 104 -72.8582 105 -72.9380
106 -72.8683 107 -73.0953 108 -72.8865 109 -72.7821 110 -72.7839
111 -72.9031 112 -72.8566 113 -72.9915 114 -72.9272 115 -72.9670
116 -72.8493 117 -72.8813 118 -73.1534 119 -72.7103 120 -73.1358
121 -73.0180 122 -72.8907 123 -73.1452 124 -72.7791 125 -72.7790
126 -73.0696 127 -72.8461 128 -73.0888 129 -73.0948 130 -73.1472
131 -73.0839 132 -73.0757 133 -73.1232 134 -72.7718 135 -72.8565
136 -72.8809 137 -72.9714 138 -73.1016 139 -73.1008 140 -73.2437
141 -73.0339 142 -73.1988 143 -72.9499 144 -72.9996 145 -73.1311
146 -73.0265 147 -72.9532 148 -72.8762 149 -72.9959 150 -72.9832
151 -72.5877 152 -73.0010 153 -72.9156 154 -72.9218 155 -72.9626
156 -72.8915 157 -72.9313 158 -72.9834 159 -72.9207 160 -72.9356
161 -72.9050 162 -72.7071 163 -72.7710 164 -73.0583 165 -72.9311
166 -72.8243 167 -72.6914 168 -72.8155 169 -72.9879 170 -72.7740
171 -72.8981 172 -73.2699 173 -73.0517 174 -72.8244 175 -72.6689
176 -72.7531 177 -72.9517 178 -73.0256 179 -72.6033 180 -72.7143
181 -73.1384 182 -73.0920 183 -73.1332 184 -73.0662 185 -72.8013
186 -72.7593 187 -72.9220 188 -72.8980 189 -73.0965 190 -73.0413
191 -72.5951 192 -72.6971 193 -72.6935 194 -72.8303 195 -72.8595
196 -72.9895 197 -72.9745 198 -72.8115 199 -72.8807 200 -72.8352
201 -72.8971 202 -72.9078 203 -72.9331 204 -72.9288 205 -50.1853
206 -50.0523 207 -50.0290 208 -50.1291 209 -50.2621 210 -50.2932
211 -50.3048 212 -50.0274 213 -50.1519 214 -50.0615 215 -50.0695
216 -50.1803 217 -34.4242 218 -34.4155 219 -34.3253 220 -34.3848
221 -34.5105 222 -34.6464 223 -34.5791 224 -34.2725 225 -34.4120
226 -34.3700 227 -34.3427 228 -34.3239 229 -34.4712 230 -34.4503
231 -34.3679 232 -34.3730 233 -34.5196 234 -34.7239 235 -34.6148
236 -34.3417 237 -34.5256 238 -34.4346 239 -34.3750 240 -34.5174
E-fermi : 1.1190 XC(G=0): -8.8754 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7649 2.00000
2 -18.5918 2.00000
3 -18.5886 2.00000
4 -18.5251 2.00000
5 -18.5176 2.00000
6 -18.4824 2.00000
7 -18.4445 2.00000
8 -18.3900 2.00000
9 -18.3768 2.00000
10 -18.3614 2.00000
11 -18.3453 2.00000
12 -18.3281 2.00000
13 -18.3165 2.00000
14 -18.2903 2.00000
15 -18.2524 2.00000
16 -18.2427 2.00000
17 -18.2315 2.00000
18 -18.1751 2.00000
19 -18.1316 2.00000
20 -18.1068 2.00000
21 -18.0926 2.00000
22 -18.0775 2.00000
23 -18.0538 2.00000
24 -18.0481 2.00000
25 -18.0047 2.00000
26 -17.9946 2.00000
27 -17.9692 2.00000
28 -17.8787 2.00000
29 -17.8649 2.00000
30 -17.8459 2.00000
31 -17.8095 2.00000
32 -17.7904 2.00000
33 -17.7845 2.00000
34 -17.7498 2.00000
35 -17.7213 2.00000
36 -17.6961 2.00000
37 -17.6485 2.00000
38 -17.6125 2.00000
39 -17.5704 2.00000
40 -17.5333 2.00000
41 -17.5301 2.00000
42 -17.5025 2.00000
43 -17.4828 2.00000
44 -17.4561 2.00000
45 -17.4156 2.00000
46 -17.3678 2.00000
47 -17.3549 2.00000
48 -17.3378 2.00000
49 -17.3206 2.00000
50 -17.3087 2.00000
51 -17.2855 2.00000
52 -17.2544 2.00000
53 -17.2388 2.00000
54 -17.1972 2.00000
55 -17.1867 2.00000
56 -17.1768 2.00000
57 -17.1656 2.00000
58 -17.1463 2.00000
59 -17.1325 2.00000
60 -17.1163 2.00000
61 -17.1001 2.00000
62 -17.0753 2.00000
63 -17.0608 2.00000
64 -17.0378 2.00000
65 -17.0099 2.00000
66 -16.9458 2.00000
67 -16.9364 2.00000
68 -16.9263 2.00000
69 -16.9097 2.00000
70 -16.8801 2.00000
71 -16.8699 2.00000
72 -16.8659 2.00000
73 -16.8592 2.00000
74 -16.8556 2.00000
75 -16.8532 2.00000
76 -16.8214 2.00000
77 -16.8202 2.00000
78 -16.8046 2.00000
79 -16.7954 2.00000
80 -16.7896 2.00000
81 -16.7845 2.00000
82 -16.7696 2.00000
83 -16.7639 2.00000
84 -16.7595 2.00000
85 -16.7536 2.00000
86 -16.7451 2.00000
87 -16.7385 2.00000
88 -16.7349 2.00000
89 -16.7252 2.00000
90 -16.7221 2.00000
91 -16.7122 2.00000
92 -16.7105 2.00000
93 -16.6987 2.00000
94 -16.6915 2.00000
95 -16.6875 2.00000
96 -16.6820 2.00000
97 -16.6746 2.00000
98 -16.6704 2.00000
99 -16.6657 2.00000
100 -16.6546 2.00000
101 -16.6456 2.00000
102 -16.6353 2.00000
103 -16.6345 2.00000
104 -16.6251 2.00000
105 -16.6215 2.00000
106 -16.6157 2.00000
107 -16.6014 2.00000
108 -16.5965 2.00000
109 -16.5915 2.00000
110 -16.5864 2.00000
111 -16.5687 2.00000
112 -16.5648 2.00000
113 -16.5583 2.00000
114 -16.5564 2.00000
115 -16.5513 2.00000
116 -16.5479 2.00000
117 -16.5443 2.00000
118 -16.5401 2.00000
119 -16.5302 2.00000
120 -16.5275 2.00000
121 -16.5222 2.00000
122 -16.5206 2.00000
123 -16.5142 2.00000
124 -16.4962 2.00000
125 -16.4812 2.00000
126 -16.4645 2.00000
127 -16.4574 2.00000
128 -16.4548 2.00000
129 -16.4284 2.00000
130 -16.4195 2.00000
131 -16.4132 2.00000
132 -16.3106 2.00000
133 -10.2336 2.00000
134 -9.9378 2.00000
135 -9.8245 2.00000
136 -9.8092 2.00000
137 -9.7762 2.00000
138 -9.7534 2.00000
139 -9.7286 2.00000
140 -9.7060 2.00000
141 -9.6704 2.00000
142 -9.6367 2.00000
143 -9.5960 2.00000
144 -9.5383 2.00000
145 -8.3981 2.00000
146 -8.0223 2.00000
147 -8.0109 2.00000
148 -7.9434 2.00000
149 -7.8521 2.00000
150 -7.7928 2.00000
151 -7.7098 2.00000
152 -7.6876 2.00000
153 -7.5846 2.00000
154 -7.5763 2.00000
155 -7.5587 2.00000
156 -7.5081 2.00000
157 -7.4762 2.00000
158 -7.4649 2.00000
159 -7.4141 2.00000
160 -7.3885 2.00000
161 -7.3382 2.00000
162 -7.2849 2.00000
163 -7.2163 2.00000
164 -7.1879 2.00000
165 -7.1081 2.00000
166 -7.0912 2.00000
167 -7.0748 2.00000
168 -7.0116 2.00000
169 -6.9935 2.00000
170 -6.9666 2.00000
171 -6.8947 2.00000
172 -6.8165 2.00000
173 -6.7678 2.00000
174 -6.7462 2.00000
175 -6.6381 2.00000
176 -6.5266 2.00000
177 -6.5088 2.00000
178 -6.4708 2.00000
179 -6.4368 2.00000
180 -6.3925 2.00000
181 -6.3568 2.00000
182 -6.2908 2.00000
183 -6.2394 2.00000
184 -6.1839 2.00000
185 -6.1140 2.00000
186 -5.9185 2.00000
187 -5.8996 2.00000
188 -5.8615 2.00000
189 -5.8411 2.00000
190 -5.8297 2.00000
191 -5.8061 2.00000
192 -5.7819 2.00000
193 -5.7508 2.00000
194 -5.7470 2.00000
195 -5.7141 2.00000
196 -5.6652 2.00000
197 -5.6224 2.00000
198 -5.6164 2.00000
199 -5.5874 2.00000
200 -5.5237 2.00000
201 -5.4864 2.00000
202 -5.4118 2.00000
203 -5.3779 2.00000
204 -5.3343 2.00000
205 -5.3165 2.00000
206 -5.2901 2.00000
207 -5.2418 2.00000
208 -5.2305 2.00000
209 -5.1934 2.00000
210 -5.1844 2.00000
211 -5.1407 2.00000
212 -5.1337 2.00000
213 -5.0586 2.00000
214 -5.0102 2.00000
215 -4.9655 2.00000
216 -4.9393 2.00000
217 -4.9115 2.00000
218 -4.8518 2.00000
219 -4.8458 2.00000
220 -4.7966 2.00000
221 -4.7744 2.00000
222 -4.7594 2.00000
223 -4.7355 2.00000
224 -4.7029 2.00000
225 -4.6881 2.00000
226 -4.6650 2.00000
227 -4.6614 2.00000
228 -4.6443 2.00000
229 -4.6413 2.00000
230 -4.6165 2.00000
231 -4.6061 2.00000
232 -4.5846 2.00000
233 -4.5634 2.00000
234 -4.5602 2.00000
235 -4.5499 2.00000
236 -4.5405 2.00000
237 -4.5241 2.00000
238 -4.5068 2.00000
239 -4.5002 2.00000
240 -4.4959 2.00000
241 -4.4849 2.00000
242 -4.4808 2.00000
243 -4.4545 2.00000
244 -4.4434 2.00000
245 -4.4348 2.00000
246 -4.4191 2.00000
247 -4.4080 2.00000
248 -4.3945 2.00000
249 -4.3831 2.00000
250 -4.3682 2.00000
251 -4.3575 2.00000
252 -4.3471 2.00000
253 -4.3420 2.00000
254 -4.3328 2.00000
255 -4.3109 2.00000
256 -4.3006 2.00000
257 -4.2912 2.00000
258 -4.2789 2.00000
259 -4.2558 2.00000
260 -4.2539 2.00000
261 -4.2422 2.00000
262 -4.2373 2.00000
263 -4.2256 2.00000
264 -4.2181 2.00000
265 -4.2103 2.00000
266 -4.1924 2.00000
267 -4.1868 2.00000
268 -4.1644 2.00000
269 -4.1557 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14088.91877-14069.62505-12745.04058 107.14674 121.68840 -154.50229
Hartree 8795.75401 8883.92063 8892.27749 40.28560 58.98343 -65.20751
E(xc) -5286.26257 -5285.61363 -5284.74802 0.45916 0.09005 -0.25201
Local -11504.80173-11618.03944-12790.26410 -132.54697 -178.28328 209.81120
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Kinetic 21073.97714 21084.30523 20793.92233 -11.29685 -4.73861 14.94670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 38.6259581 32.2981690 -40.0232141 0.9809422 1.0804124 4.4431150
in kB 20.8119699 17.4025074 -21.5648224 0.5285394 0.5821347 2.3939853
external PRESSURE = 5.5498850 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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-----------------------------------------------------------------------------------------------
-.990E+01 0.477E+01 0.337E+02 -.184E-11 0.707E-12 -.234E-11 0.101E+02 -.469E+01 -.338E+02 -.368E-01 0.182E-01 0.444E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47918 1.41562 0.06984 0.043600 -0.111355 0.084251
3.94903 0.83320 5.39258 -0.002417 -0.019135 0.333879
0.98749 3.89584 1.80127 -0.051316 -0.048548 0.016216
3.38651 3.42646 3.59139 -0.001733 0.124042 0.080696
1.55230 1.39120 7.17209 -0.060024 -0.047608 -0.007026
3.89000 0.91190 12.64108 -0.066238 -0.070911 -0.010155
0.88521 3.72304 9.05587 0.105112 0.036689 -0.237385
3.21895 3.33660 10.97567 0.099842 -0.062956 -0.070987
1.49620 6.22231 -0.00791 -0.125845 0.301151 0.028817
3.82858 5.73419 5.49217 0.168351 0.157433 0.029833
0.96200 8.65278 1.69257 0.086511 0.232759 0.119459
3.16608 8.09395 3.61667 0.162511 0.004766 0.186636
1.43241 6.20882 7.32393 -0.036731 0.023834 0.015874
3.85862 5.69371 12.62658 -0.035494 -0.094348 0.075713
0.93475 8.71410 9.10806 0.013865 0.304789 -0.199059
3.34452 8.26579 10.82797 -0.213035 0.153424 -0.054440
1.63010 11.03207 -0.00038 -0.053909 -0.047797 0.217000
3.80640 10.46530 5.35490 -0.107576 -0.064345 0.029165
0.87244 13.41973 1.87122 -0.063128 -0.088078 0.003231
3.22602 12.85592 3.63349 -0.152576 -0.099359 0.105038
1.52750 10.95007 7.23317 0.034645 -0.167828 -0.284920
3.94248 10.62591 12.53422 0.199989 -0.040797 0.250757
0.88196 13.35389 8.96717 -0.101530 0.061986 -0.068283
3.30744 12.95342 10.76063 0.025526 -0.017822 -0.109093
6.24623 1.33035 0.11318 0.077165 -0.057307 0.010608
8.65529 1.24955 5.58189 0.077441 0.063689 0.030154
5.75290 3.84369 1.81683 0.115023 -0.027928 -0.024154
8.13104 3.60383 3.65477 0.094180 -0.163706 0.328237
6.08314 1.48834 7.37724 0.170240 0.089849 0.032850
8.58510 0.88795 12.63653 0.072295 -0.081392 -0.096251
5.53410 3.80745 9.12045 0.103572 -0.089521 -0.235829
8.01101 3.40943 10.93572 -0.061139 0.051312 0.015712
6.25298 6.20190 0.00785 0.093599 0.247558 0.022328
8.71428 5.86632 5.56354 -0.010848 -0.113234 0.004531
5.63783 8.51337 1.86914 -0.046699 0.140747 0.013578
8.23988 8.12120 3.76299 0.145067 0.027247 0.137429
6.23802 6.25508 7.27445 0.116935 -0.133931 0.065036
8.61255 5.82325 12.60730 -0.050538 0.051154 -0.080146
5.68910 8.72300 9.07872 0.031285 0.164768 -0.120237
8.08044 8.18316 10.84023 0.046320 -0.040290 0.049678
6.27247 10.93127 0.02112 0.038348 -0.162854 0.165804
8.71146 10.56781 5.46812 -0.191595 0.145249 -0.239366
5.55542 13.26952 1.80419 0.180808 -0.193261 0.095881
7.92087 12.74476 3.46290 0.022008 0.090661 0.218582
6.34835 11.00698 7.19674 0.015794 0.028156 -0.114537
8.66982 10.55653 12.62292 -0.070958 -0.111262 0.022490
5.67024 13.35202 8.97167 0.119053 0.229402 -0.102235
8.01288 12.93135 10.81319 -0.086356 -0.063399 -0.063568
10.90384 1.29328 0.02447 0.005813 -0.008148 -0.004044
13.53817 1.18096 5.37129 -0.032918 0.051985 0.098044
10.50560 3.97420 1.76397 0.041583 0.025399 0.145657
12.94540 3.52285 3.51306 -0.040083 -0.049356 0.235844
11.05566 1.51776 7.40732 -0.070919 0.049094 0.144839
13.41177 0.81566 12.71736 -0.080175 -0.174865 0.062479
10.45501 3.86273 9.24580 0.033518 0.078525 -0.383755
12.86948 3.21531 10.91923 -0.157433 -0.057056 0.072861
11.06077 6.31662 -0.03283 -0.076474 0.026688 0.112303
13.42591 5.93850 5.41384 0.067913 0.150117 -0.145580
10.40556 8.63760 1.73951 0.130971 0.085137 0.249240
12.76168 8.39591 3.57802 -0.027025 0.080835 0.046739
11.05352 6.15271 7.38213 -0.002595 -0.114217 -0.078290
13.48795 5.67029 12.57663 -0.226344 -0.076748 0.046397
10.46085 8.64858 9.04865 -0.034707 0.183159 -0.199769
12.94074 8.22596 10.78609 -0.055195 0.053751 -0.113092
11.06750 11.04027 14.34055 0.025387 0.028949 -0.015613
13.34887 10.65415 5.47370 0.062910 -0.159175 -0.177965
10.27059 13.29868 1.76338 0.103926 -0.148427 0.058084
12.90464 13.07632 3.68625 -0.125198 -0.087543 0.041639
11.04046 11.12079 7.25935 -0.042822 -0.021893 -0.000297
13.52101 10.50830 12.64049 0.011066 0.063151 0.030948
10.47940 13.43897 9.10881 0.078875 0.144251 -0.145208
12.89646 12.85116 10.82092 0.094924 -0.034990 -0.050075
1.44469 0.47949 1.39788 -0.018632 0.066920 -0.007567
1.00030 2.88926 0.52226 0.001223 0.135312 0.113867
3.42007 4.24409 5.01736 0.037244 -0.202967 -0.146038
4.26986 4.16394 2.40195 0.063805 -0.020727 0.019446
1.84667 3.35061 3.06723 -0.045000 0.063103 -0.048902
3.06929 1.42327 6.64132 0.094288 -0.091631 -0.141808
0.69444 0.92266 5.87433 -0.070632 -0.071969 -0.047988
1.35699 0.45489 8.48840 -0.071887 -0.133801 -0.012919
3.83417 1.88760 11.34144 -0.004448 0.079467 -0.008880
1.11130 2.87576 7.68425 -0.045422 0.077997 0.171464
3.17717 4.22458 12.33186 0.038459 0.139918 0.026557
4.12367 4.08536 9.84918 -0.172957 -0.040947 0.009763
1.75001 3.17737 10.31259 -0.003778 0.004292 0.160132
2.99847 1.45776 13.88134 -0.011736 0.023227 0.022561
0.56381 0.84602 13.24366 0.021075 -0.066413 -0.054282
1.59453 5.31303 1.32658 0.009842 -0.072317 0.034357
3.69766 6.66274 4.16687 -0.104926 -0.075605 0.015659
0.85729 7.64975 0.42175 -0.021621 -0.263591 -0.157580
3.10798 9.03687 4.94468 0.008393 -0.058985 -0.063159
4.12631 8.69335 2.45991 0.118995 0.037675 -0.086860
1.70444 7.93241 2.96229 -0.154400 0.038861 -0.044758
2.96759 6.24641 6.77997 -0.087631 -0.109969 0.050041
0.54419 5.76267 6.03590 -0.042416 0.011378 -0.049493
1.29931 5.24142 8.63071 -0.103078 -0.120996 0.060992
0.96835 7.66712 7.85780 0.043911 -0.099451 -0.104921
3.35641 9.16070 12.18601 0.010198 -0.108728 -0.052590
4.17693 8.98889 9.60060 0.007310 0.005565 -0.013502
1.78114 8.12733 10.35279 0.273645 -0.027259 0.233989
2.98132 6.43706 13.77442 0.081467 0.075764 -0.010798
0.59436 5.53619 13.21680 0.048033 0.014614 0.075012
1.83687 9.94667 1.19481 -0.037757 0.191300 -0.163103
3.68631 11.35037 3.98857 -0.052136 0.054033 0.018042
1.01073 12.40213 0.61391 -0.053370 -0.009194 0.064774
3.44817 13.71388 4.99780 0.022361 -0.125920 -0.083004
4.01585 13.38735 2.30576 0.049028 0.026912 -0.076911
1.66598 12.89781 3.19211 0.085272 0.036418 0.029886
3.03306 11.14218 6.62305 0.079986 -0.041218 0.006172
1.59386 10.11417 8.62828 -0.042290 -0.249223 0.168098
3.91234 11.50493 11.17133 -0.069374 0.032289 -0.022721
0.94115 12.40807 7.64307 -0.012668 0.268336 0.103139
3.38246 13.84978 12.11560 -0.061550 0.031874 -0.087723
4.15789 13.55747 9.51033 -0.213940 -0.075840 0.123049
1.77962 12.83814 10.22281 0.122606 -0.016876 0.098015
3.07501 11.32858 13.71292 0.049505 0.070231 -0.014387
0.66281 10.48384 13.19381 0.007154 -0.034688 -0.072531
6.13086 0.36357 1.42371 -0.047387 0.116071 -0.041908
8.83822 2.32174 4.32931 0.098152 0.305362 0.037237
5.72503 2.79345 0.57466 -0.078596 0.099415 0.141684
7.89863 4.63392 4.89480 0.010836 0.006334 -0.046735
9.02060 4.16560 2.43633 0.215803 0.125616 -0.055337
6.66279 3.25229 3.04174 -0.017688 -0.055486 -0.056352
5.44388 0.78385 6.06332 -0.242835 -0.089476 -0.305486
6.26780 0.43049 8.59299 -0.006376 -0.322948 0.166047
8.53117 1.95194 11.40153 0.010544 -0.090582 0.060846
5.18381 2.73010 7.95636 0.137013 0.124159 0.029285
8.00927 4.34852 12.26760 -0.008678 0.044644 0.041212
8.95654 4.09870 9.80596 -0.042082 0.001440 0.018627
6.54297 3.25626 10.26445 0.107450 -0.076531 0.139000
7.78262 1.40629 13.96184 -0.172474 0.080879 0.145224
5.40433 0.80622 13.20971 -0.122323 -0.033949 -0.047151
6.43582 5.21669 1.28456 -0.028258 -0.242864 0.188744
9.08766 6.82589 4.31224 -0.077318 0.112964 0.016819
5.59170 7.58525 0.52110 0.021890 -0.112524 -0.034930
8.27562 9.05280 5.11885 -0.091053 0.022171 -0.165190
8.93360 8.73135 2.41270 -0.013120 -0.048691 -0.072224
7.76178 6.48165 6.74117 -0.163342 -0.010879 0.061919
5.38267 5.76868 5.98481 -0.232977 -0.011853 -0.066320
6.16769 5.15799 8.47758 0.018602 0.112106 -0.075064
8.57028 6.68466 11.22651 -0.009012 -0.051298 0.101251
5.66262 7.65761 7.84387 -0.054057 -0.031923 0.048543
8.17517 9.07382 12.18655 0.068598 0.098728 0.006768
8.93936 8.74551 9.59319 0.029109 0.083598 -0.075008
6.54195 8.13787 10.33147 -0.016871 -0.028740 0.043098
7.72547 6.51956 13.77676 -0.064074 -0.078265 -0.006491
5.35716 5.48205 13.25550 -0.236227 -0.069928 -0.124471
6.16425 9.96422 1.33110 0.054155 0.011520 -0.039819
8.46775 11.33562 4.05404 -0.020935 0.077503 0.146752
5.68397 12.37666 0.46017 0.002806 0.112279 0.124189
8.66706 13.03916 2.02053 0.097667 -0.025195 0.105376
6.33808 12.61814 3.09096 -0.084094 0.245711 -0.161874
7.88850 11.24947 6.69236 -0.077018 0.003783 0.170329
6.36922 10.09013 8.54704 -0.090555 -0.150664 0.048960
8.56962 11.49260 11.30314 -0.043669 0.028041 0.021225
5.69690 12.42918 7.63534 -0.031151 0.049346 -0.054434
7.92334 13.88504 12.12138 -0.052488 -0.004511 -0.034746
8.96282 13.58985 9.66767 -0.041870 0.020405 0.054362
6.53328 12.70789 10.18283 0.236281 0.035605 0.103857
7.81615 11.06845 13.91360 0.158909 -0.054583 -0.085985
5.46496 10.42868 13.08372 -0.227714 0.004745 -0.063586
10.62242 0.48228 1.42557 -0.106690 0.031409 -0.032366
13.55238 2.11026 4.02469 -0.041818 0.157039 -0.063105
12.92357 4.52598 4.80354 -0.025686 0.052537 -0.111116
13.83798 4.11805 2.30256 0.211993 0.040667 -0.170345
11.44606 3.33105 2.93944 -0.114472 0.070462 -0.078015
10.12611 0.91186 6.22781 -0.032882 -0.107889 -0.068398
11.11319 0.49640 8.68710 -0.056467 -0.097664 -0.001120
13.30518 1.73746 11.38533 -0.007778 0.091189 -0.070132
10.34978 2.88479 7.96690 -0.021953 0.001226 0.085808
12.96350 4.15253 12.24295 0.084113 0.020075 0.037197
13.72722 3.67095 9.59810 0.032571 -0.016197 -0.045671
11.31634 3.21444 10.44336 0.213928 -0.050391 0.225740
12.48959 1.24071 13.98546 -0.021941 -0.015025 0.024104
10.11647 0.63846 13.10764 -0.010998 -0.013615 -0.018999
11.04773 5.46132 1.35061 0.014206 -0.004404 -0.071206
13.41719 7.05017 4.22956 0.131180 -0.163929 0.192294
10.48675 7.78956 0.35820 0.010787 -0.196255 -0.096498
12.46843 9.43613 4.80999 0.015331 0.015206 0.031569
11.33733 7.99552 2.90468 -0.134657 -0.037394 -0.129146
12.50570 6.34807 6.68899 -0.064967 0.008035 0.148673
10.09247 5.40832 6.29182 0.000573 0.058082 0.069541
11.15321 5.25229 8.74191 -0.067127 0.045709 -0.021410
10.49055 7.61111 7.79378 0.029302 0.072636 0.019421
13.04810 9.01514 12.21493 0.050844 -0.096725 -0.067864
13.78609 8.97160 9.58017 -0.127167 -0.036518 0.049570
11.37992 8.18844 10.29340 0.202740 -0.048406 0.221389
12.55609 6.35055 13.73989 0.114254 0.021650 -0.100967
10.13393 5.70214 13.15330 -0.103274 -0.030104 -0.095022
10.87966 10.13336 1.30620 -0.009523 -0.025363 -0.009096
13.65456 11.76276 4.31963 -0.110391 0.115917 -0.082459
10.60722 12.53063 0.35866 0.220668 0.009920 -0.004832
12.88508 14.15673 4.90507 -0.134475 -0.024074 -0.062755
13.70303 13.57272 2.34562 0.082420 -0.048648 -0.057435
12.57527 11.29177 6.76161 -0.141669 -0.008531 0.114569
10.24945 10.61118 5.93015 0.162325 0.147307 0.108933
10.93284 10.09783 8.50926 0.016488 -0.090130 -0.081319
13.40675 11.38127 11.27242 0.005631 -0.027262 0.010344
10.43623 12.53310 7.76048 0.122104 0.034267 0.015451
13.01580 13.72068 12.18573 0.008227 0.000334 0.016839
13.74595 13.41817 9.54822 -0.037790 0.008962 0.097693
11.35911 12.77296 10.29896 0.056940 -0.023818 0.149357
12.62132 11.06759 13.88088 0.101483 -0.167591 -0.079282
10.21887 10.47365 13.08414 0.058300 -0.008023 -0.070824
4.03959 1.75057 3.81672 0.075024 -0.062688 -0.130212
4.03470 6.61799 11.06731 -0.038942 -0.092854 -0.021886
0.57629 10.00261 5.97221 0.143645 0.197714 -0.108965
7.69982 2.14206 6.91037 0.120412 -0.123916 -0.209029
6.55619 7.67624 3.24159 0.069999 -0.088455 -0.037731
8.38450 14.19407 4.45815 -0.070944 -0.121667 -0.286941
5.52854 10.13096 5.80728 0.022262 0.001149 -0.115320
10.35928 3.02350 0.20897 0.079569 -0.029145 0.039941
12.67906 2.00700 6.76891 0.069555 -0.031700 -0.002827
13.71408 9.22601 2.24193 0.043246 -0.015919 0.079725
13.58880 6.53877 10.97426 -0.024803 -0.054894 -0.055885
11.20876 12.59328 3.21107 -0.031553 -0.100909 -0.143855
3.58544 1.14926 3.01565 -0.034760 0.040818 0.044592
3.64635 6.03889 10.22308 -0.057714 -0.015314 0.048856
0.49913 8.96287 6.29831 -0.057601 -0.007619 0.073541
7.55868 3.17894 6.57682 0.024503 -0.060116 -0.165268
6.67015 6.64130 2.87829 -0.014739 -0.008486 -0.003809
8.15658 0.44176 3.57741 -0.005165 0.216041 -0.085648
5.56869 9.06994 6.09070 0.036939 -0.020767 -0.039863
10.85365 3.57912 13.78201 0.078471 -0.004467 0.003123
12.57289 3.05818 6.46129 -0.048140 0.009333 0.055519
13.85394 10.26526 2.56638 0.051935 0.095440 0.042340
13.13766 5.93657 10.17516 -0.071643 -0.018526 0.030336
11.28509 11.52113 2.95735 -0.026706 0.072730 -0.047184
5.11693 1.78262 3.59316 -0.023445 -0.005416 0.026590
5.11394 6.68587 10.90645 0.130562 0.008451 -0.026156
1.15522 9.97297 5.03938 -0.063653 0.032128 0.060529
8.28692 2.21200 7.82982 0.153438 -0.121932 -0.019769
5.89096 7.58411 4.10418 -0.012861 0.062015 0.095655
9.48069 14.04033 4.32704 -0.097190 0.188103 0.029044
6.11613 10.22655 4.88401 -0.021839 0.082362 0.037259
9.28665 3.06900 -0.01291 -0.109548 -0.081578 -0.082556
13.33699 2.02852 7.64317 0.065506 -0.024510 0.037473
13.07683 9.28685 1.35524 -0.042753 -0.029362 -0.073918
0.28609 6.57440 10.76441 0.020427 0.025994 -0.031880
10.65238 12.57606 4.15743 -0.106295 0.124264 -0.088951
-----------------------------------------------------------------------------------
total drift: 0.118249 0.099621 -0.063293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.1350636060 eV
energy without entropy= -1791.2255905505 energy(sigma->0) = -1791.16523925
d Force = 0.5706338E-02[ 0.102E-02, 0.104E-01] d Energy = 0.3997036E-02 0.171E-02
d Force =-0.3251569E+01[-0.324E+01,-0.327E+01] d Ewald =-0.3251571E+01 0.187E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1810282E-01 (-0.4414914E+01)
number of electron 1152.0000033 magnetization
augmentation part 77.2379176 magnetization
free energy = -0.179115315839E+04 energy without entropy= -0.179125075416E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8265007E-01 (-0.9495839E-01)
number of electron 1152.0000034 magnetization
augmentation part 77.2433146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8686
0.8686
free energy = -0.179123580847E+04 energy without entropy= -0.179133272707E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.6748568E-02 (-0.2074171E-02)
number of electron 1152.0000034 magnetization
augmentation part 77.2383771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
1.0236 1.6232
free energy = -0.179122905990E+04 energy without entropy= -0.179132365711E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3301919E-02 (-0.1956222E-02)
number of electron 1152.0000034 magnetization
augmentation part 77.2381127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
2.0352 0.9724 0.5873
free energy = -0.179122575798E+04 energy without entropy= -0.179131631850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.4510371E-03 (-0.1231228E-02)
number of electron 1152.0000034 magnetization
augmentation part 77.2375828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
2.1427 0.8463 0.8463 0.4446
free energy = -0.179122530694E+04 energy without entropy= -0.179131407022E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2016979E-03 (-0.1453352E-03)
number of electron 1152.0000034 magnetization
augmentation part 77.2371982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
2.2193 0.9213 0.9213 0.7030 0.4862
free energy = -0.179122510524E+04 energy without entropy= -0.179131256133E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1723296E-03 (-0.4407199E-04)
number of electron 1152.0000034 magnetization
augmentation part 77.2371869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.4077 1.2367 1.2367 0.7542 0.7542 0.4694
free energy = -0.179122493291E+04 energy without entropy= -0.179131086957E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2195249E-03 (-0.1211587E-04)
number of electron 1152.0000034 magnetization
augmentation part 77.2371713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.5208 1.8118 0.9404 0.9404 1.0260 0.7411 0.4823
free energy = -0.179122471339E+04 energy without entropy= -0.179130801683E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1889623E-03 (-0.2820235E-04)
number of electron 1152.0000034 magnetization
augmentation part 77.2373245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
2.7550 1.9242 1.0640 1.0640 0.9950 0.7098 0.7098 0.4820
free energy = -0.179122452443E+04 energy without entropy= -0.179130495474E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1639812E-03 (-0.2671544E-04)
number of electron 1152.0000033 magnetization
augmentation part 77.2373895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
3.2973 2.7426 1.4362 1.4362 0.9943 0.9943 0.7849 0.7849 0.4817
free energy = -0.179122436045E+04 energy without entropy= -0.179130180908E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1726168E-03 (-0.1891952E-04)
number of electron 1152.0000033 magnetization
augmentation part 77.2373979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
6.6587 2.5849 1.8062 1.1146 1.1146 0.4818 1.0277 0.8900 0.7849 0.7849
free energy = -0.179122418783E+04 energy without entropy= -0.179129786172E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 12) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.3849171E-04 (-0.6382216E-04)
number of electron 1152.0000033 magnetization
augmentation part 77.2374276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6094
6.5043 2.6572 1.8334 1.1653 1.1653 1.0393 0.8908 0.7889 0.7889 0.4819
0.3878
free energy = -0.179122414934E+04 energy without entropy= -0.179129483140E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 13) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.4151060E-04 (-0.4508394E-04)
number of electron 1152.0000033 magnetization
augmentation part 77.2376191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
6.5372 2.6600 1.8352 1.1655 1.1655 1.0414 0.8868 0.7895 0.7895 0.4819
0.4181 0.0322
free energy = -0.179122419085E+04 energy without entropy= -0.179129519394E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 14) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2158195E-05 (-0.9699391E-06)
number of electron 1152.0000033 magnetization
augmentation part 77.2376191 magnetization
free energy = -0.179122419301E+04 energy without entropy= -0.179129518911E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -86.9855 2 -86.5336 3 -86.8885 4 -86.6087 5 -87.0156
6 -87.0607 7 -87.3221 8 -87.1150 9 -86.7689 10 -87.1478
11 -86.3821 12 -86.8972 13 -87.2900 14 -86.5777 15 -87.0218
16 -86.5452 17 -86.8844 18 -86.4913 19 -86.9450 20 -86.9191
21 -86.4935 22 -86.9035 23 -87.0162 24 -86.9781 25 -87.1485
26 -86.3106 27 -87.1372 28 -86.9160 29 -86.3771 30 -87.0444
31 -87.1758 32 -87.1841 33 -86.9977 34 -87.0581 35 -86.6564
36 -86.5823 37 -87.2760 38 -87.1421 39 -87.1013 40 -87.1036
41 -87.0469 42 -86.9182 43 -87.0483 44 -86.5711 45 -86.5919
46 -87.0061 47 -86.9000 48 -86.9754 49 -86.5268 50 -86.4784
51 -86.5521 52 -86.9361 53 -86.4521 54 -86.9883 55 -87.0624
56 -87.1382 57 -87.0543 58 -87.1762 59 -87.0016 60 -86.4783
61 -87.2134 62 -86.6315 63 -87.0627 64 -86.5977 65 -86.9139
66 -86.2929 67 -86.4696 68 -86.3739 69 -86.9174 70 -86.9476
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647 9.7721 0.00000
648 9.7799 0.00000
649 9.8239 0.00000
650 9.8335 0.00000
651 9.8498 0.00000
652 9.8596 0.00000
653 9.8820 0.00000
654 9.8925 0.00000
655 9.9153 0.00000
656 9.9354 0.00000
657 9.9479 0.00000
658 9.9724 0.00000
659 9.9813 0.00000
660 10.0065 0.00000
661 10.0093 0.00000
662 10.0558 0.00000
663 10.0592 0.00000
664 10.0664 0.00000
665 10.0824 0.00000
666 10.0895 0.00000
667 10.1102 0.00000
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673 10.1897 0.00000
674 10.2115 0.00000
675 10.2156 0.00000
676 10.2396 0.00000
677 10.2499 0.00000
678 10.2735 0.00000
679 10.2939 0.00000
680 10.3069 0.00000
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682 10.3417 0.00000
683 10.3473 0.00000
684 10.3615 0.00000
685 10.3688 0.00000
686 10.3934 0.00000
687 10.3984 0.00000
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689 10.4170 0.00000
690 10.4323 0.00000
691 10.4498 0.00000
692 10.4791 0.00000
693 10.4948 0.00000
694 10.4970 0.00000
695 10.5125 0.00000
696 10.5267 0.00000
697 10.5443 0.00000
698 10.5477 0.00000
699 10.5634 0.00000
700 10.5754 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
18.821 26.262 0.001 -0.000 0.001 0.002 -0.001 0.002
26.262 36.649 0.001 -0.001 0.002 0.003 -0.001 0.003
0.001 0.001 4.226 0.000 0.000 7.878 0.001 0.000
-0.000 -0.001 0.000 4.226 0.000 0.001 7.879 0.001
0.001 0.002 0.000 0.000 4.226 0.000 0.001 7.879
0.002 0.003 7.878 0.001 0.000 14.698 0.001 0.000
-0.001 -0.001 0.001 7.879 0.001 0.001 14.699 0.001
0.002 0.003 0.000 0.001 7.879 0.000 0.001 14.699
total augmentation occupancy for first ion, spin component: 1
13.682 -7.275 0.083 -0.040 0.100 -0.030 0.016 -0.038
-7.275 4.000 -0.059 0.027 -0.073 0.020 -0.010 0.025
0.083 -0.059 6.150 0.164 -0.099 -2.029 -0.063 0.039
-0.040 0.027 0.164 6.497 -0.039 -0.063 -2.169 0.009
0.100 -0.073 -0.099 -0.039 6.119 0.039 0.009 -2.019
-0.030 0.020 -2.029 -0.063 0.039 0.690 0.024 -0.015
0.016 -0.010 -0.063 -2.169 0.009 0.024 0.744 -0.003
-0.038 0.025 0.039 0.009 -2.019 -0.015 -0.003 0.687
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14072.80935-14071.37738-12747.59779 103.59641 118.44866 -156.77213
Hartree 8804.78853 8878.31915 8899.23547 38.25769 58.10278 -67.54787
E(xc) -5286.57775 -5285.96705 -5285.00817 0.46065 0.08684 -0.25189
Local -11529.62272-11609.20264-12796.21292 -127.11957 -174.68980 214.43132
n-local -1043.06959 -1056.23676 -985.64927 -2.62705 3.47911 -1.12532
augment 555.24279 557.08610 541.42624 -0.41583 -0.16021 0.74339
Kinetic 21075.10022 21084.61041 20796.58343 -11.88526 -4.15533 14.84456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 40.2516874 34.4313829 -40.0234500 0.2670462 1.1120671 4.3220700
in kB 21.6879256 18.5518998 -21.5649496 0.1438866 0.5991905 2.3287653
external PRESSURE = 6.2249586 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.272E+02 0.117E+01 -.601E+02 -.321E+02 -.359E+01 0.661E+02 0.479E+01 0.234E+01 -.617E+01 0.207E-02 0.296E-03 -.715E-02
-.495E+01 -.166E+01 0.190E+02 0.359E+01 0.395E+01 -.176E+02 0.136E+01 -.221E+01 -.139E+01 0.680E-03 -.107E-02 -.911E-03
-.994E+01 0.135E+01 -.679E+01 0.114E+02 -.277E+01 0.892E+01 -.143E+01 0.145E+01 -.220E+01 0.195E-02 -.248E-02 -.160E-02
0.357E+01 0.115E+01 0.681E+01 -.472E+01 -.374E+01 -.834E+01 0.118E+01 0.252E+01 0.161E+01 0.351E-02 0.130E-02 -.653E-03
0.217E+01 -.841E+01 0.349E+01 -.109E+01 0.583E+01 -.225E+01 -.110E+01 0.253E+01 -.123E+01 -.899E-03 -.120E-03 -.500E-02
-.281E+00 0.126E+02 0.124E+02 -.113E+01 -.115E+02 -.106E+02 0.140E+01 -.106E+01 -.199E+01 -.166E-02 -.233E-02 0.362E-02
0.334E+01 -.255E+02 -.239E+02 -.220E+01 0.284E+02 0.221E+02 -.118E+01 -.287E+01 0.171E+01 0.211E-02 0.217E-02 -.788E-02
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0.184E+02 0.125E+02 0.358E+02 -.204E+02 -.155E+02 -.400E+02 0.189E+01 0.299E+01 0.426E+01 -.234E-03 -.451E-03 0.343E-03
0.856E+01 0.379E+02 -.170E+01 -.896E+01 -.433E+02 0.341E+01 0.332E+00 0.531E+01 -.164E+01 0.246E-04 0.729E-03 -.781E-03
0.612E+01 -.326E+02 0.889E+01 -.676E+01 0.378E+02 -.107E+02 0.648E+00 -.518E+01 0.164E+01 0.110E-03 -.489E-03 0.439E-03
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0.114E+02 -.272E+02 0.288E+02 -.124E+02 0.306E+02 -.331E+02 0.107E+01 -.321E+01 0.419E+01 0.403E-03 -.331E-03 -.196E-02
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0.162E+02 0.161E+02 0.324E+02 -.185E+02 -.191E+02 -.364E+02 0.221E+01 0.297E+01 0.401E+01 -.807E-03 -.132E-02 -.939E-04
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-.114E+02 0.112E+01 0.385E+02 0.144E+02 -.137E+01 -.431E+02 -.293E+01 0.269E+00 0.462E+01 -.913E-03 0.730E-05 0.173E-03
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0.179E+02 0.172E+01 -.338E+02 -.212E+02 -.220E+01 0.381E+02 0.333E+01 0.556E+00 -.428E+01 0.188E-03 -.500E-03 -.104E-02
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0.371E+02 -.613E+01 0.271E+01 -.425E+02 0.629E+01 -.391E+01 0.531E+01 -.220E+00 0.115E+01 -.159E-02 -.533E-03 -.789E-03
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0.150E+02 0.674E-01 0.328E+02 -.182E+02 0.281E+00 -.373E+02 0.316E+01 -.375E+00 0.441E+01 0.179E-03 0.137E-04 -.843E-04
-.389E+02 0.691E+01 0.513E+01 0.442E+02 -.673E+01 -.622E+01 -.535E+01 -.189E+00 0.108E+01 0.984E-03 -.597E-03 0.639E-03
0.161E+02 -.887E+01 -.398E+02 -.189E+02 0.881E+01 0.443E+02 0.266E+01 0.182E+00 -.465E+01 0.101E-02 0.110E-03 -.200E-02
-----------------------------------------------------------------------------------------------
-.921E+01 0.772E+01 0.359E+02 -.147E-11 -.606E-12 0.284E-13 0.928E+01 -.763E+01 -.359E+02 0.461E-04 0.769E-02 0.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48010 1.41465 0.07103 0.010263 -0.045835 0.106011
3.94925 0.83315 5.39377 0.006259 -0.156408 0.109190
0.99095 3.89839 1.80001 0.048897 -0.093906 0.032357
3.39009 3.42565 3.59305 0.001133 0.122754 -0.046766
1.55122 1.38965 7.17059 -0.074725 -0.039503 0.010610
3.88817 0.91068 12.63909 -0.052121 -0.101798 0.081792
0.88599 3.72088 9.05421 0.042163 0.026948 0.003519
3.21807 3.33858 10.97730 0.044084 -0.104077 -0.044397
1.49430 6.22859 -0.01155 -0.040837 0.079880 0.243168
3.83149 5.73376 5.49279 0.005300 0.035152 0.034819
0.96288 8.65630 1.69010 0.082002 0.246697 0.093080
3.16717 8.09034 3.61691 0.072342 0.100105 0.144012
1.43117 6.20987 7.32595 0.021101 -0.163715 -0.086441
3.85732 5.69601 12.62801 -0.123871 -0.114624 0.075192
0.93552 8.71777 9.10692 0.094933 0.088322 -0.199092
3.34182 8.26674 10.82769 0.046343 0.135034 0.040559
1.63243 11.03383 0.00292 -0.102491 0.057344 0.070300
3.80512 10.46291 5.34872 -0.046607 -0.146313 0.110487
0.87172 13.42091 1.87412 -0.071191 -0.017106 0.028677
3.22316 12.85185 3.63458 0.007414 0.041758 -0.056689
1.52742 10.94985 7.22792 0.043589 -0.073261 -0.319211
3.94573 10.62275 12.53688 -0.056582 0.189152 0.172556
0.87862 13.35399 8.96474 -0.031820 -0.034067 0.089673
3.30736 12.94964 10.75586 -0.029317 0.054831 0.015561
6.24472 1.32912 0.11410 -0.064535 -0.107075 0.023964
8.65965 1.24738 5.57737 0.012572 0.177197 0.023267
5.75811 3.84168 1.81761 0.029857 -0.100602 0.061463
8.13267 3.61134 3.66341 0.121314 -0.201936 0.138108
6.08482 1.48571 7.37984 0.212592 0.111273 -0.159269
8.58363 0.88424 12.63493 -0.129650 -0.030909 0.041272
5.53391 3.80391 9.11997 0.081011 -0.045843 -0.136281
8.00802 3.40984 10.93776 0.033750 -0.009117 0.083430
6.25222 6.20281 0.00785 0.006029 -0.024991 0.160308
8.71361 5.86760 5.56832 -0.070779 -0.043354 -0.090227
5.63961 8.51303 1.87306 0.025652 0.048245 0.065393
8.24425 8.11838 3.76802 0.058946 0.059130 0.001236
6.23832 6.25257 7.27777 0.031106 -0.057531 -0.101256
8.60803 5.82469 12.60572 -0.035888 -0.124647 0.022509
5.68863 8.72376 9.07893 0.070192 0.138408 -0.205512
8.08181 8.18105 10.83938 0.070204 0.000854 0.023733
6.27426 10.92704 0.02517 0.041091 0.031365 0.122114
8.70530 10.57238 5.46495 -0.049880 0.088581 -0.039577
5.55744 13.26683 1.80636 0.078631 0.048365 0.207755
7.92420 12.75066 3.46230 -0.026989 0.123594 0.074733
6.34388 11.00830 7.19322 0.015767 -0.037183 -0.194757
8.67064 10.55017 12.62346 0.041777 0.185319 -0.030054
5.67102 13.35403 8.96654 0.013308 -0.059761 0.078718
8.00921 12.92834 10.81251 0.088533 -0.022307 -0.080921
10.90261 1.29146 0.02513 -0.073766 -0.147320 0.120002
13.53552 1.18568 5.37427 -0.107966 -0.087231 -0.068672
10.50612 3.97637 1.76487 -0.010822 -0.029917 0.200719
12.94705 3.52718 3.51388 0.041265 0.073658 0.054668
11.05756 1.51853 7.41703 -0.222723 0.010689 -0.171654
13.40900 0.80948 12.72064 0.041030 -0.137330 0.043163
10.45428 3.86561 9.24924 0.010732 -0.048853 -0.292011
12.86617 3.21222 10.92090 0.034260 -0.081973 -0.008386
11.05980 6.31629 -0.03491 -0.178444 -0.037238 0.058680
13.42825 5.94497 5.41137 -0.015485 0.073465 -0.034022
10.40724 8.63496 1.74096 0.066839 0.156657 0.212269
12.76297 8.40050 3.57423 0.012200 0.054972 0.171208
11.05406 6.14985 7.38409 -0.025757 -0.019770 -0.114975
13.48574 5.66973 12.57622 -0.089002 -0.147467 0.099344
10.46061 8.64998 9.04673 0.101883 0.165117 -0.183720
12.93980 8.22333 10.78284 -0.038581 0.106652 0.116084
11.07225 11.03772 14.33671 0.001118 0.035129 0.109013
13.34864 10.65490 5.47080 0.088256 -0.123576 -0.157333
10.27255 13.29156 1.75883 -0.051496 -0.142663 0.154226
12.89968 13.07872 3.68795 -0.084981 -0.154945 -0.086336
11.03884 11.12109 7.25819 -0.035413 0.113765 -0.054985
13.52306 10.50426 12.63991 0.089460 0.080759 0.040325
10.48079 13.44162 9.10993 0.007788 -0.004563 -0.074677
12.89626 12.84584 10.82112 0.053383 -0.014203 -0.059080
1.44404 0.48223 1.39971 -0.045286 -0.008583 0.037380
1.00383 2.89043 0.52351 0.002273 0.073800 0.053940
3.42697 4.23898 5.01778 0.052694 -0.073768 -0.042448
4.27548 4.16528 2.40390 0.047604 -0.042526 0.051307
1.84998 3.35556 3.06733 -0.033228 0.052426 -0.034991
3.06811 1.41775 6.63925 0.006462 -0.049184 -0.044104
0.69152 0.92466 5.87115 -0.005635 -0.059702 0.018226
1.35149 0.45162 8.48645 -0.036553 0.021305 -0.084784
3.83406 1.89019 11.34474 -0.011252 0.135690 -0.069974
1.11545 2.87633 7.68824 -0.000544 -0.080173 0.003146
3.17140 4.22900 12.33149 0.057082 0.147842 0.034582
4.12142 4.08379 9.84926 -0.077821 -0.032726 -0.046413
1.74641 3.17879 10.31845 -0.004815 0.022655 0.099899
2.99702 1.45568 13.88167 0.048528 0.010362 -0.031990
0.56384 0.84445 13.24590 -0.095261 -0.075541 -0.095066
1.59828 5.31264 1.32362 0.025101 0.078053 -0.095232
3.69126 6.65954 4.16824 -0.087243 -0.103497 -0.013030
0.85176 7.64754 0.42106 -0.068015 -0.070770 -0.083801
3.10805 9.03239 4.94590 0.008094 -0.077768 -0.092834
4.13028 8.69277 2.46162 0.021877 0.023596 -0.041517
1.70338 7.93726 2.95942 -0.059170 0.011759 -0.009191
2.96716 6.23831 6.78327 -0.080293 -0.104329 0.043591
0.54461 5.76975 6.03359 0.000786 -0.020657 -0.004444
1.29236 5.23904 8.63188 -0.075760 -0.005013 0.013996
0.96842 7.66394 7.85556 -0.006459 0.163335 0.117342
3.35617 9.16029 12.18809 0.009553 -0.151064 -0.079223
4.17917 8.98947 9.60266 -0.070421 0.010024 0.026777
1.78562 8.12859 10.35524 -0.040958 0.014626 0.033474
2.97847 6.44154 13.77331 0.134742 0.107612 -0.050056
0.59518 5.53805 13.21774 -0.141206 -0.007823 -0.072113
1.84188 9.94863 1.19101 -0.053325 0.037824 -0.057419
3.68138 11.34739 3.98615 -0.043203 0.015786 -0.048296
1.01076 12.40244 0.61961 -0.041925 -0.057093 0.014676
3.45156 13.70926 4.99495 0.058177 0.022024 0.033498
4.01543 13.38591 2.30317 -0.009732 -0.043812 0.021718
1.66667 12.90453 3.19613 -0.035029 0.016227 -0.006575
3.03457 11.14084 6.61702 0.007433 -0.015381 0.096922
1.59484 10.11208 8.62451 -0.027621 -0.166742 0.150094
3.90958 11.50524 11.17137 -0.009702 -0.148074 0.086133
0.93787 12.40982 7.64357 0.047749 0.082603 -0.001908
3.38258 13.85032 12.10908 -0.066984 0.027197 -0.089846
4.15479 13.55023 9.50697 -0.035245 -0.019537 -0.005865
1.77977 12.83868 10.22142 0.020364 -0.013423 0.021746
3.07471 11.33345 13.71334 0.135537 0.014640 -0.091652
0.66516 10.48556 13.19394 -0.000178 -0.032190 -0.064893
6.12958 0.36324 1.42407 -0.051576 0.094539 -0.044749
8.85014 2.34198 4.34469 0.126663 0.222406 0.038033
5.72155 2.79035 0.57821 -0.070706 0.096050 0.103803
7.88820 4.64475 4.89366 0.019607 0.085654 0.047988
9.02556 4.17288 2.44128 0.148785 0.099038 0.000403
6.66833 3.25188 3.04340 0.007377 -0.072779 -0.051796
5.44234 0.78544 6.06118 -0.136204 -0.070554 -0.157925
6.26757 0.42646 8.59439 0.045861 -0.149956 0.124855
8.52990 1.95175 11.40446 0.016347 -0.062406 0.038572
5.18619 2.72820 7.95700 0.099438 0.089152 0.029895
8.00469 4.34726 12.26949 0.008037 0.112600 0.073739
8.95502 4.09985 9.81140 0.045429 0.019400 -0.032452
6.54471 3.25501 10.26708 -0.066414 -0.055112 0.020221
7.77764 1.40549 13.96523 0.067891 0.032500 -0.061124
5.40197 0.80402 13.20897 -0.091645 -0.013111 -0.013316
6.44054 5.20996 1.28542 0.017765 -0.008177 -0.009018
9.09178 6.82757 4.31522 -0.025948 -0.017827 0.125101
5.59265 7.57983 0.52726 -0.020653 0.002763 -0.014394
8.28016 9.05186 5.11839 -0.078012 0.146913 -0.087139
8.93496 8.72739 2.41414 -0.005081 -0.045034 -0.074227
7.76151 6.48351 6.74678 -0.140233 -0.014936 0.052673
5.38093 5.77185 5.98293 -0.050988 0.018322 0.049652
6.16423 5.15551 8.47482 0.026032 0.019632 0.026187
8.56981 6.68083 11.22742 -0.036596 0.103395 -0.043380
5.65782 7.65353 7.84633 -0.037334 0.012273 0.100046
8.18058 9.07350 12.18717 0.002210 -0.148749 -0.116844
8.94260 8.74561 9.59107 -0.126624 0.042352 0.060334
6.54236 8.13812 10.33254 0.026988 -0.010374 0.040677
7.71938 6.51840 13.77390 0.031157 -0.022700 -0.043077
5.35061 5.48034 13.25823 -0.101528 -0.037627 -0.039691
6.16898 9.96073 1.33248 0.045587 0.008906 -0.032900
8.45823 11.34206 4.05823 -0.005054 0.015021 0.127437
5.68752 12.37710 0.46821 0.093183 -0.183601 -0.109151
8.66635 13.01492 2.00962 0.211937 0.018610 0.102570
6.33944 12.63392 3.09672 -0.067478 0.149266 -0.084928
7.88523 11.24838 6.69684 -0.007593 -0.008886 0.096701
6.36521 10.09028 8.54100 -0.104682 -0.221501 0.136069
8.56866 11.49238 11.30353 -0.022726 -0.093663 0.124614
5.69437 12.42888 7.63112 -0.057664 0.137633 -0.008893
7.91772 13.88298 12.11932 -0.022266 0.055276 0.019945
8.96327 13.58829 9.66912 -0.037500 0.032120 0.070122
6.53682 12.70505 10.18014 -0.007255 0.068242 -0.065824
7.81908 11.06266 13.91357 0.067636 -0.058773 -0.042645
5.46254 10.43109 13.08508 -0.025329 -0.021317 0.045462
10.61383 0.47886 1.42797 -0.084779 0.128732 -0.140015
13.55142 2.11835 4.02781 -0.012218 0.034552 0.018322
12.92136 4.53380 4.79886 -0.007089 0.087634 -0.057805
13.84495 4.12044 2.29916 -0.018372 0.003273 -0.003832
11.45001 3.33626 2.93660 -0.113753 0.040240 -0.085571
10.12116 0.90689 6.23484 0.211241 -0.065576 0.117696
11.11233 0.49856 8.69297 0.002065 -0.088664 0.058551
13.30189 1.73627 11.39016 -0.016293 0.025280 -0.014198
10.34848 2.88480 7.97151 -0.001838 0.055127 0.136699
12.96472 4.15045 12.24164 0.105676 0.119964 0.104732
13.72622 3.66305 9.59669 0.006345 -0.016643 -0.005461
11.31697 3.21491 10.45070 -0.010612 0.012370 0.068031
12.48622 1.22996 13.98993 0.016378 0.004328 -0.001633
10.11257 0.63486 13.10817 0.066318 0.018800 0.028717
11.04946 5.45923 1.34569 0.040016 0.006785 -0.073253
13.42267 7.05631 4.23340 0.078332 -0.026873 0.063706
10.48499 7.78381 0.36034 -0.007935 -0.100405 -0.092668
12.46794 9.43973 4.80766 -0.029349 -0.045100 -0.044055
11.33892 7.99389 2.90369 -0.075505 -0.066627 -0.109624
12.50562 6.34520 6.69233 -0.013990 -0.006335 0.086713
10.08947 5.40834 6.29568 0.045568 0.018375 0.098123
11.15240 5.25293 8.74528 -0.049990 0.053472 0.005587
10.49110 7.61097 7.79461 0.057416 0.004419 0.011158
13.04976 9.01056 12.21735 0.058637 -0.178529 -0.186686
13.78689 8.97089 9.58314 -0.068398 -0.036341 -0.010254
11.38120 8.18882 10.29641 0.067381 -0.011809 0.085859
12.55205 6.34850 13.73609 0.171099 0.038756 -0.129449
10.12878 5.70124 13.15170 -0.036945 -0.006494 -0.038315
10.88045 10.13173 1.30464 -0.025959 -0.039002 -0.047915
13.65437 11.76854 4.32035 -0.114073 0.080429 -0.052856
10.62795 12.53331 0.35591 0.192298 -0.037086 -0.059496
12.87841 14.15993 4.90098 -0.076078 0.205907 0.077691
13.70115 13.57183 2.34566 0.072356 -0.038167 -0.035428
12.57317 11.28628 6.76152 -0.076777 0.012629 0.111683
10.24696 10.62313 5.92964 -0.012879 0.090634 -0.015537
10.93123 10.09790 8.50362 0.008921 -0.196790 0.055573
13.40651 11.37600 11.27030 0.008035 -0.064107 0.032380
10.43798 12.53493 7.76280 0.147480 0.032467 0.021052
13.01702 13.71522 12.18589 0.007804 0.004328 0.033923
13.74546 13.41416 9.55048 -0.071900 0.029175 0.082240
11.35740 12.77026 10.30241 0.068620 0.005919 0.117961
12.62491 11.06053 13.88054 0.132698 -0.159739 -0.091030
10.22289 10.47453 13.08180 -0.018607 -0.030808 -0.120338
4.04192 1.74915 3.81411 -0.016385 -0.065446 -0.040730
4.03492 6.61681 11.06867 -0.053961 0.005300 -0.054013
0.57740 10.00422 5.96565 0.071831 0.242238 0.047660
7.70222 2.13987 6.90871 0.041257 -0.269336 -0.150638
6.55799 7.67431 3.24795 -0.007488 -0.013672 -0.018068
8.39352 14.20889 4.43138 -0.132893 -0.083035 -0.140616
5.52961 10.13058 5.79882 0.004274 0.074276 -0.033942
10.35965 3.02165 0.21047 0.029297 0.029676 -0.064629
12.68116 2.00868 6.77335 0.039487 -0.063284 0.075827
13.71651 9.23220 2.24044 -0.022426 -0.047658 0.005722
13.58718 6.53468 10.97247 -0.010298 -0.010042 -0.119786
11.20522 12.59280 3.21128 -0.048058 -0.008994 -0.085439
3.58430 1.14719 3.01712 -0.039304 0.024811 0.012467
3.63929 6.03856 10.22817 -0.051893 -0.031484 0.024205
0.50049 8.96660 6.29654 -0.061766 -0.036909 0.060641
7.56138 3.17339 6.57421 0.010874 0.029490 -0.183852
6.66128 6.64117 2.88199 0.015730 -0.067001 -0.007197
8.16279 0.45899 3.55564 0.026958 0.224027 -0.113758
5.58080 9.07122 6.08166 0.018392 -0.061582 -0.038623
10.85940 3.57799 13.78432 0.041637 -0.043729 0.042444
12.58069 3.05948 6.46830 -0.073978 0.061246 0.037642
13.84949 10.27184 2.56406 0.069702 0.113957 0.048519
13.13279 5.93240 10.17507 -0.056525 -0.015301 0.031512
11.27673 11.52285 2.96200 -0.002484 -0.031774 -0.058014
5.11610 1.78413 3.58809 0.049557 -0.026688 0.022535
5.11353 6.68433 10.90132 0.111334 -0.002189 -0.020385
1.15734 9.97449 5.03818 -0.001909 0.025087 -0.041803
8.28910 2.20742 7.82835 0.167866 -0.113588 -0.025886
5.88741 7.58581 4.10982 0.049827 0.073762 0.042706
9.48786 14.05820 4.31378 -0.003935 0.193766 -0.039602
6.12049 10.23456 4.88078 -0.003459 0.087357 -0.019690
9.28633 3.06466 -0.02108 -0.029415 -0.063041 -0.044691
13.34399 2.02807 7.64469 0.046095 -0.035859 0.029676
13.07573 9.28912 1.35396 -0.007256 -0.026722 -0.038752
0.28364 6.57593 10.75668 0.003086 -0.009543 -0.012184
10.64734 12.58333 4.15817 -0.091798 0.120140 -0.125617
-----------------------------------------------------------------------------------
total drift: 0.068716 0.096276 -0.040925
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.2241930061 eV
energy without entropy= -1791.2951891103 energy(sigma->0) = -1791.24785837
d Force = 0.9139412E-01[ 0.501E-01, 0.133E+00] d Energy = 0.8912940E-01 0.226E-02
d Force =-0.1179978E+02[-0.116E+02,-0.120E+02] d Ewald =-0.1179994E+02 0.160E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.089129 1 .order -0.091394 -0.132675 -0.050113
(g-gl).g = 0.327E+00 g.g = 0.362E+00 gl.gl = 0.381E+00
g(Force) = 0.362E+00 g(Stress)= 0.000E+00 ortho = 0.102E-01
gamma = 0.85904
trial = 0.35753
opt step = 0.67168 (harmonic = 0.57455) maximal distance =0.03895189
next E = -1791.244673 (d E = -0.10961)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.4453486E-01 (-0.3411002E+01)
number of electron 1151.9999977 magnetization
augmentation part 77.2489981 magnetization
free energy = -0.179117965599E+04 energy without entropy= -0.179124933613E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6384761E-01 (-0.7275019E-01)
number of electron 1151.9999977 magnetization
augmentation part 77.2534307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8653
0.8653
free energy = -0.179124350360E+04 energy without entropy= -0.179131431387E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.5265575E-02 (-0.1546342E-02)
number of electron 1151.9999977 magnetization
augmentation part 77.2492240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.0229 1.5555
free energy = -0.179123823802E+04 energy without entropy= -0.179130971246E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2301472E-02 (-0.1711224E-02)
number of electron 1151.9999977 magnetization
augmentation part 77.2492738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.0575 0.9737 0.5426
free energy = -0.179123593655E+04 energy without entropy= -0.179130956132E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.5394828E-03 (-0.1032418E-02)
number of electron 1151.9999977 magnetization
augmentation part 77.2485147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.1360 0.8602 0.8602 0.4575
free energy = -0.179123539707E+04 energy without entropy= -0.179131007528E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.8037698E-04 (-0.1108548E-03)
number of electron 1151.9999977 magnetization
augmentation part 77.2482787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
2.2001 0.9073 0.9073 0.4893 0.6788
free energy = -0.179123531669E+04 energy without entropy= -0.179131088866E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6893618E-04 (-0.3268372E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2483528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.3796 1.2172 1.2172 0.7527 0.7527 0.4798
free energy = -0.179123524776E+04 energy without entropy= -0.179131176890E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.8500798E-04 (-0.4726725E-05)
number of electron 1151.9999977 magnetization
augmentation part 77.2483896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
2.5212 1.7477 1.0780 0.8883 0.8883 0.7667 0.4912
free energy = -0.179123516275E+04 energy without entropy= -0.179131334456E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.7256502E-04 (-0.1268585E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2485323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
2.6213 1.6794 1.1359 0.9733 0.9733 0.4886 0.6932 0.6932
free energy = -0.179123509018E+04 energy without entropy= -0.179131536244E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5692073E-04 (-0.1200323E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2485335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.5245 2.1533 1.4232 1.4232 0.4898 0.9405 0.9405 0.8124 0.8124
free energy = -0.179123503326E+04 energy without entropy= -0.179131747191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.5917763E-04 (-0.4689418E-05)
number of electron 1151.9999977 magnetization
augmentation part 77.2485496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
4.9281 2.5051 1.7117 1.0712 1.0712 1.1282 0.4897 0.7726 0.7726 0.8008
free energy = -0.179123497409E+04 energy without entropy= -0.179131978243E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1134076E-03 (-0.1484225E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2485580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
4.7163 2.5022 1.7113 1.0786 1.0786 1.1335 0.4897 0.7762 0.7762 0.8138
0.1323
free energy = -0.179123486068E+04 energy without entropy= -0.179132443680E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6283555E-04 (-0.1950992E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2483557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
4.2525 2.4917 1.4321 1.4321 1.0909 1.0909 0.8534 0.7831 0.7831 0.4897
0.7626 0.2174
free energy = -0.179123492351E+04 energy without entropy= -0.179132263279E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 14) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1564881E-04 (-0.2476685E-05)
number of electron 1151.9999977 magnetization
augmentation part 77.2483673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
2.9840 3.9139 2.4065 1.6795 1.0992 1.0992 1.1423 0.8492 0.7927 0.7927
0.4897 0.5213 0.5213
free energy = -0.179123493916E+04 energy without entropy= -0.179132169085E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 15) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.8421954E-04 (-0.2016154E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2483495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6657
7.9856 3.0501 2.3456 1.1298 1.1298 1.4117 1.2936 0.8909 0.8909 0.8008
0.8008 0.6581 0.4896 0.4427
free energy = -0.179123502338E+04 energy without entropy= -0.179131675840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2029596E-03 (-0.9860356E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2484072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
4.8372 3.3226 2.6604 0.7220 1.6160 1.1603 1.1603 1.2372 0.9754 0.9754
0.7920 0.7920 0.4899 0.5017 0.5017
free energy = -0.179123522634E+04 energy without entropy= -0.179130997328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 17) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.8800214E-04 (-0.6691920E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2487527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
2.7932 3.7018 2.0391 2.6178 1.5324 1.2859 1.1581 1.1581 0.9682 0.9682
0.7930 0.7930 0.4898 0.5178 0.5178 0.2349
free energy = -0.179123513834E+04 energy without entropy= -0.179131421393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8584074E-04 (-0.2950887E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2486802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
3.7088 2.5782 2.5782 2.6263 1.4998 1.3300 1.1469 1.1469 0.9722 0.9722
0.7931 0.7931 0.4898 0.5104 0.5104 0.2550 0.2550
free energy = -0.179123505250E+04 energy without entropy= -0.179131673645E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 19) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3636886E-04 (-0.1408631E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2486053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
4.0370 3.1647 3.1647 2.7210 1.5713 1.5713 1.1179 1.1179 0.9816 0.9816
0.7913 0.7913 0.5561 0.5561 0.4897 0.5367 0.5367 0.3996
free energy = -0.179123501613E+04 energy without entropy= -0.179131822900E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 20) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1828155E-03 (-0.2689008E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2486796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
7.2573 2.9032 2.4794 2.4794 1.7880 1.7880 1.1625 1.1625 0.6899 0.6899
0.9941 0.9941 0.7897 0.7897 0.6583 0.4896 0.4353 0.4377 0.4377
free energy = -0.179123483331E+04 energy without entropy= -0.179132494392E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 21) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.8122962E-04 (-0.8416040E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2485473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
6.8956 2.5924 2.5924 2.8041 1.5929 1.5929 1.2567 1.2567 0.7112 0.7112
0.9968 0.9968 0.7900 0.7900 0.6502 0.4896 0.4367 0.4363 0.4363 0.1184
free energy = -0.179123475208E+04 energy without entropy= -0.179133002163E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 22) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.5335038E-04 (-0.3601324E-04)
number of electron 1151.9999977 magnetization
augmentation part 77.2483483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
7.1641 2.5383 2.5383 2.8043 1.6003 1.6003 1.2549 1.2549 1.0010 1.0010
0.7009 0.7009 0.7896 0.7896 0.6589 0.4896 0.4338 0.4320 0.4320 0.1586
0.0475
free energy = -0.179123480544E+04 energy without entropy= -0.179132930179E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 23) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5907059E-06 (-0.6301156E-06)
number of electron 1151.9999977 magnetization
augmentation part 77.2483483 magnetization
free energy = -0.179123480603E+04 energy without entropy= -0.179132929418E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -86.9309 2 -86.5268 3 -86.8118 4 -86.5527 5 -87.0557
6 -87.0166 7 -87.2979 8 -87.0927 9 -86.7246 10 -87.1469
11 -86.4074 12 -86.9297 13 -87.2863 14 -86.5436 15 -87.0684
16 -86.5353 17 -86.8629 18 -86.5202 19 -86.9263 20 -86.8976
21 -86.5634 22 -86.8975 23 -87.0098 24 -86.9375 25 -87.0853
26 -86.3680 27 -87.0807 28 -86.9200 29 -86.4562 30 -87.0147
31 -87.2238 32 -87.1714 33 -86.9936 34 -87.0938 35 -86.6746
36 -86.5842 37 -87.2960 38 -87.1302 39 -87.1156 40 -87.1512
41 -87.0820 42 -86.9568 43 -86.9977 44 -86.5810 45 -86.6071
46 -87.0053 47 -86.9347 48 -86.9438 49 -86.4819 50 -86.5072
51 -86.4984 52 -86.9143 53 -86.5091 54 -86.9658 55 -87.0956
56 -87.0965 57 -87.0249 58 -87.1781 59 -87.0117 60 -86.5255
61 -87.2361 62 -86.6066 63 -87.0789 64 -86.5802 65 -86.9014
66 -86.3432 67 -86.4487 68 -86.3727 69 -86.9184 70 -86.9225
71 -86.9596 72 -86.9442 73 -72.8769 74 -72.8662 75 -72.9427
76 -72.8243 77 -72.7980 78 -72.8815 79 -72.8366 80 -73.0265
81 -73.0796 82 -73.1596 83 -72.9034 84 -73.1525 85 -73.1689
86 -72.9541 87 -72.9289 88 -72.7139 89 -73.0604 90 -72.7748
91 -72.8305 92 -72.8193 93 -72.8507 94 -73.1612 95 -73.1073
96 -73.2194 97 -73.1861 98 -72.8423 99 -72.8712 100 -73.0488
101 -72.7776 102 -72.7978 103 -72.6320 104 -72.8899 105 -72.9071
106 -72.7925 107 -72.9503 108 -72.8663 109 -72.8016 110 -72.8962
111 -72.8538 112 -72.8824 113 -72.9068 114 -72.9222 115 -72.9110
116 -72.7840 117 -72.8374 118 -73.0217 119 -72.6917 120 -73.0476
121 -73.0482 122 -72.8291 123 -73.0764 124 -72.7833 125 -72.9185
126 -73.0574 127 -72.9506 128 -73.0773 129 -73.1324 130 -73.1989
131 -73.0072 132 -72.9756 133 -73.0517 134 -72.7797 135 -72.8955
136 -72.9032 137 -72.9542 138 -73.1385 139 -73.1052 140 -73.3140
141 -73.1330 142 -73.1936 143 -73.0555 144 -73.0783 145 -73.1977
146 -73.0827 147 -72.9514 148 -72.9542 149 -73.0495 150 -72.9697
151 -72.4998 152 -72.9506 153 -72.9059 154 -72.9409 155 -72.9203
156 -72.9225 157 -72.9091 158 -72.9350 159 -72.9166 160 -72.9557
161 -72.9847 162 -72.6526 163 -72.7805 164 -73.0496 165 -72.8503
166 -72.8026 167 -72.6906 168 -72.9130 169 -72.9672 170 -72.8379
171 -72.9174 172 -73.2171 173 -73.0896 174 -72.8495 175 -72.6744
176 -72.7556 177 -72.9665 178 -73.0537 179 -72.6162 180 -72.7627
181 -73.1405 182 -73.1525 183 -73.2225 184 -73.0914 185 -72.7994
186 -72.8906 187 -72.9858 188 -72.9610 189 -73.0884 190 -73.0310
191 -72.5782 192 -72.6957 193 -72.6967 194 -72.7676 195 -72.8438
196 -72.9555 197 -73.0167 198 -72.8262 199 -72.8579 200 -72.8408
201 -72.9126 202 -72.8887 203 -72.9365 204 -72.9494 205 -50.0911
206 -50.0481 207 -50.0584 208 -50.1756 209 -50.2445 210 -50.2858
211 -50.3031 212 -50.0391 213 -50.2222 214 -50.0882 215 -50.1448
216 -50.1485 217 -34.3442 218 -34.4330 219 -34.3611 220 -34.4479
221 -34.4972 222 -34.6152 223 -34.5853 224 -34.2532 225 -34.4919
226 -34.3920 227 -34.4126 228 -34.3480 229 -34.4228 230 -34.4528
231 -34.4428 232 -34.3935 233 -34.4660 234 -34.7766 235 -34.6374
236 -34.2985 237 -34.5782 238 -34.4250 239 -34.4394 240 -34.4855
E-fermi : 1.1009 XC(G=0): -8.8743 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7807 2.00000
2 -18.6078 2.00000
3 -18.5753 2.00000
4 -18.5408 2.00000
5 -18.5176 2.00000
6 -18.4895 2.00000
7 -18.4703 2.00000
8 -18.3862 2.00000
9 -18.3668 2.00000
10 -18.3457 2.00000
11 -18.3409 2.00000
12 -18.3285 2.00000
13 -18.3085 2.00000
14 -18.2916 2.00000
15 -18.2703 2.00000
16 -18.2526 2.00000
17 -18.2461 2.00000
18 -18.1740 2.00000
19 -18.1353 2.00000
20 -18.1101 2.00000
21 -18.0930 2.00000
22 -18.0857 2.00000
23 -18.0625 2.00000
24 -18.0434 2.00000
25 -18.0316 2.00000
26 -17.9946 2.00000
27 -17.9802 2.00000
28 -17.8917 2.00000
29 -17.8717 2.00000
30 -17.8344 2.00000
31 -17.8032 2.00000
32 -17.7991 2.00000
33 -17.7847 2.00000
34 -17.7538 2.00000
35 -17.7267 2.00000
36 -17.7047 2.00000
37 -17.6497 2.00000
38 -17.6161 2.00000
39 -17.5716 2.00000
40 -17.5538 2.00000
41 -17.5408 2.00000
42 -17.4985 2.00000
43 -17.4895 2.00000
44 -17.4537 2.00000
45 -17.4215 2.00000
46 -17.3816 2.00000
47 -17.3669 2.00000
48 -17.3495 2.00000
49 -17.3313 2.00000
50 -17.3132 2.00000
51 -17.2806 2.00000
52 -17.2584 2.00000
53 -17.2357 2.00000
54 -17.2094 2.00000
55 -17.2006 2.00000
56 -17.1797 2.00000
57 -17.1562 2.00000
58 -17.1486 2.00000
59 -17.1330 2.00000
60 -17.1230 2.00000
61 -17.1132 2.00000
62 -17.0771 2.00000
63 -17.0627 2.00000
64 -17.0418 2.00000
65 -17.0120 2.00000
66 -16.9672 2.00000
67 -16.9466 2.00000
68 -16.9320 2.00000
69 -16.9204 2.00000
70 -16.9006 2.00000
71 -16.8894 2.00000
72 -16.8781 2.00000
73 -16.8645 2.00000
74 -16.8575 2.00000
75 -16.8445 2.00000
76 -16.8392 2.00000
77 -16.8288 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14058.79049-14072.83731-12750.08278 100.40929 115.67775 -158.81031
Hartree 8812.20187 8874.23831 8905.02345 36.43655 57.21865 -69.77799
E(xc) -5286.84416 -5286.26487 -5285.23090 0.46185 0.08373 -0.24897
Local -11549.62418-11603.51436-12800.90863 -122.18025 -171.21158 218.83362
n-local -1042.37319 -1055.74115 -986.44054 -2.62476 3.47282 -1.16448
augment 555.18202 557.13427 541.54180 -0.43198 -0.15995 0.73272
Kinetic 21074.44934 21086.30363 20798.87755 -12.37982 -3.92781 14.75095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 41.4007821 36.5180798 -40.0204860 -0.3091084 1.1536051 4.3155425
in kB 22.3070669 19.6762285 -21.5633525 -0.1665500 0.6215715 2.3252482
external PRESSURE = 6.8066476 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.969E+01 -.834E+01 -.723E+01 -.100E+02 0.804E+01 0.730E+01 0.321E+00 0.335E+00 0.319E-01 0.307E-02 -.712E-02 0.123E-02
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-.152E+02 0.309E+01 -.299E+02 0.185E+02 -.295E+01 0.342E+02 -.328E+01 -.182E+00 -.433E+01 -.102E-02 -.921E-03 -.160E-02
0.150E+02 0.269E+00 0.326E+02 -.181E+02 0.636E-01 -.370E+02 0.316E+01 -.358E+00 0.439E+01 0.323E-02 0.914E-03 0.791E-02
-.388E+02 0.679E+01 0.531E+01 0.441E+02 -.661E+01 -.640E+01 -.534E+01 -.212E+00 0.110E+01 0.320E-02 0.696E-03 -.191E-02
0.162E+02 -.911E+01 -.398E+02 -.189E+02 0.908E+01 0.443E+02 0.266E+01 0.148E+00 -.463E+01 0.128E-02 -.153E-02 -.193E-02
-----------------------------------------------------------------------------------------------
-.887E+01 0.105E+02 0.375E+02 -.529E-12 0.160E-13 0.185E-12 0.898E+01 -.104E+02 -.375E+02 0.263E-02 0.535E-03 0.157E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48091 1.41380 0.07207 -0.036320 0.030760 0.103578
3.94945 0.83309 5.39481 -0.023424 -0.260829 -0.147471
0.99398 3.90063 1.79890 0.141175 -0.119724 0.017676
3.39323 3.42493 3.59451 0.006268 0.097567 -0.193958
1.55028 1.38828 7.16927 -0.100697 -0.024198 0.034473
3.88656 0.90961 12.63734 -0.047218 -0.122736 0.171743
0.88667 3.71898 9.05276 -0.042557 0.033595 0.255418
3.21730 3.34033 10.97872 -0.031594 -0.128232 0.021756
1.49264 6.23411 -0.01476 0.006925 -0.162803 0.377913
3.83405 5.73339 5.49334 -0.165003 -0.093969 0.043916
0.96365 8.65938 1.68794 0.103539 0.231218 0.018596
3.16813 8.08716 3.61713 0.003746 0.129502 0.060873
1.43008 6.21079 7.32772 0.064232 -0.339828 -0.138584
3.85618 5.69803 12.62928 -0.210386 -0.134742 0.057481
0.93619 8.72099 9.10593 0.083163 -0.139355 -0.116008
3.33945 8.26757 10.82745 0.267103 0.095514 0.132435
1.63447 11.03539 0.00582 -0.153541 0.157065 -0.104906
3.80399 10.46082 5.34329 0.007709 -0.178033 0.147668
0.87109 13.42194 1.87666 -0.073704 0.071272 0.019420
3.22064 12.84828 3.63555 0.150884 0.214762 -0.205616
1.52736 10.94966 7.22332 0.059752 0.057766 -0.216419
3.94859 10.61997 12.53922 -0.296652 0.367062 0.092377
0.87569 13.35408 8.96261 0.014724 -0.103169 0.265887
3.30728 12.94631 10.75168 -0.083708 0.106556 0.152515
6.24340 1.32804 0.11490 -0.165836 -0.129766 0.006375
8.66348 1.24546 5.57340 -0.019485 0.239884 -0.012083
5.76268 3.83991 1.81830 -0.073820 -0.149645 0.110952
8.13411 3.61794 3.67100 0.134230 -0.144211 -0.150053
6.08630 1.48340 7.38212 0.162987 0.055193 -0.311698
8.58233 0.88098 12.63353 -0.212129 -0.002493 0.187775
5.53374 3.80080 9.11954 0.062648 0.044872 0.033061
8.00540 3.41021 10.93956 0.148358 -0.075350 0.195037
6.25156 6.20361 0.00784 -0.064698 -0.281454 0.251065
8.71303 5.86874 5.57252 -0.106043 0.032608 -0.146143
5.64118 8.51272 1.87651 0.105918 -0.042600 0.078051
8.24810 8.11591 3.77244 -0.025017 0.080891 -0.142590
6.23859 6.25036 7.28068 -0.053521 0.024602 -0.228997
8.60405 5.82596 12.60433 -0.000215 -0.285798 0.128816
5.68822 8.72442 9.07911 0.079187 0.102346 -0.231495
8.08302 8.17920 10.83863 0.101805 0.027433 0.009336
6.27584 10.92332 0.02872 0.051203 0.196783 0.044331
8.69989 10.57640 5.46216 0.086647 0.002215 0.156241
5.55921 13.26447 1.80827 -0.028369 0.286636 0.266539
7.92713 12.75584 3.46177 -0.078177 0.107011 -0.171862
6.33995 11.00947 7.19013 0.007989 -0.098846 -0.210269
8.67136 10.54457 12.62393 0.154775 0.444690 -0.075215
5.67171 13.35581 8.96203 -0.093977 -0.344097 0.288080
8.00599 12.92569 10.81192 0.251037 0.024700 -0.033098
10.90154 1.28985 0.02571 -0.207319 -0.169624 0.159072
13.53319 1.18982 5.37689 -0.157147 -0.176715 -0.228326
10.50659 3.97827 1.76566 -0.028768 -0.078983 0.088187
12.94850 3.53099 3.51460 0.103669 0.178795 -0.144433
11.05923 1.51922 7.42556 -0.295092 0.010775 -0.375304
13.40657 0.80405 12.72351 0.115005 -0.083639 0.035303
10.45364 3.86814 9.25227 0.020907 -0.144152 -0.152722
12.86326 3.20951 10.92237 0.230787 -0.070419 -0.007012
11.05895 6.31601 -0.03673 -0.240881 -0.162152 0.027198
13.43032 5.95065 5.40920 -0.083908 -0.039184 0.085852
10.40871 8.63264 1.74223 0.006085 0.205818 0.100354
12.76410 8.40453 3.57089 0.045706 -0.037859 0.219447
11.05454 6.14734 7.38581 -0.028345 0.074199 -0.108809
13.48380 5.66924 12.57587 0.024687 -0.210570 0.070626
10.46040 8.65120 9.04505 0.242454 0.124135 -0.110759
12.93898 8.22102 10.77999 0.035080 0.081099 0.304264
11.07643 11.03548 14.33333 -0.008237 0.060817 0.196421
13.34845 10.65557 5.46825 0.036467 0.007214 -0.140634
10.27427 13.28530 1.75484 -0.140596 -0.077095 0.157026
12.89532 13.08082 3.68945 -0.049939 -0.153295 -0.221105
11.03741 11.12136 7.25716 -0.048808 0.217845 -0.032537
13.52486 10.50071 12.63941 0.136217 0.067370 0.011651
10.48200 13.44395 9.11092 -0.045198 -0.138945 0.047250
12.89609 12.84117 10.82130 0.032029 0.004188 -0.016925
1.44346 0.48463 1.40131 -0.070126 -0.096688 0.095541
1.00692 2.89145 0.52461 0.009627 0.012356 0.008816
3.43304 4.23449 5.01814 0.070853 0.055980 0.063845
4.28041 4.16646 2.40561 0.044804 -0.053980 0.086190
1.85288 3.35991 3.06742 -0.014983 0.041619 -0.010749
3.06708 1.41290 6.63743 -0.054524 -0.015165 0.046770
0.68896 0.92641 5.86836 0.052255 -0.055166 0.076066
1.34666 0.44874 8.48473 -0.003231 0.152013 -0.155665
3.83396 1.89247 11.34764 -0.011349 0.183354 -0.132821
1.11909 2.87683 7.69174 0.044476 -0.235219 -0.166684
3.16634 4.23289 12.33116 0.078653 0.143544 0.030865
4.11944 4.08241 9.84932 0.030605 -0.036698 -0.132125
1.74323 3.18003 10.32360 0.007774 0.033533 0.036177
2.99575 1.45386 13.88196 0.110423 -0.006421 -0.081989
0.56387 0.84307 13.24788 -0.174653 -0.088738 -0.121592
1.60158 5.31229 1.32101 0.043854 0.213041 -0.190133
3.68562 6.65673 4.16944 -0.072730 -0.100991 -0.041857
0.84690 7.64559 0.42045 -0.113212 0.142729 0.023491
3.10812 9.02847 4.94697 -0.002179 -0.073074 -0.092741
4.13377 8.69226 2.46311 -0.080690 0.015606 0.020350
1.70244 7.94152 2.95689 0.029812 -0.003728 0.046797
2.96679 6.23120 6.78616 -0.061882 -0.096356 0.024129
0.54498 5.77597 6.03156 0.033399 -0.041368 0.022471
1.28625 5.23694 8.63291 -0.042756 0.101147 -0.047595
0.96848 7.66115 7.85360 -0.041913 0.398596 0.269917
3.35596 9.15993 12.18993 0.014613 -0.172931 -0.095029
4.18113 8.98997 9.60447 -0.119979 0.026469 0.040681
1.78955 8.12970 10.35739 -0.302188 0.062623 -0.155154
2.97597 6.44547 13.77234 0.190990 0.142552 -0.078723
0.59590 5.53968 13.21856 -0.272566 -0.021275 -0.163316
1.84629 9.95035 1.18768 -0.072183 -0.107632 0.064564
3.67705 11.34478 3.98402 -0.032962 -0.044815 -0.090307
1.01078 12.40271 0.62462 -0.031528 -0.102016 -0.015670
3.45454 13.70520 4.99245 0.091484 0.128591 0.144518
4.01507 13.38464 2.30089 -0.055313 -0.118621 0.117200
1.66728 12.91043 3.19966 -0.138116 -0.014663 -0.024486
3.03588 11.13966 6.61172 -0.074174 -0.015608 0.150255
1.59569 10.11024 8.62120 -0.000250 -0.060565 0.057268
3.90716 11.50551 11.17140 0.043735 -0.296153 0.174597
0.93499 12.41137 7.64401 0.105449 -0.110512 -0.134451
3.38269 13.85080 12.10335 -0.071716 0.018373 -0.101638
4.15206 13.54387 9.50402 0.138661 0.037335 -0.142014
1.77990 12.83914 10.22020 -0.066950 -0.011087 -0.058495
3.07446 11.33773 13.71372 0.209839 -0.031931 -0.146610
0.66723 10.48708 13.19406 0.012547 -0.023470 -0.035682
6.12846 0.36295 1.42438 -0.057948 0.053394 -0.022753
8.86062 2.35976 4.35820 0.149166 0.078736 0.106216
5.71849 2.78763 0.58133 -0.065808 0.093223 0.082920
7.87902 4.65426 4.89266 0.030447 0.127839 0.142301
9.02992 4.17927 2.44563 0.033988 0.063472 0.128566
6.67321 3.25151 3.04486 0.061420 -0.099625 -0.009013
5.44099 0.78683 6.05929 0.008558 -0.040019 0.005075
6.26736 0.42292 8.59562 0.109502 0.047023 0.054174
8.52878 1.95158 11.40704 0.001371 -0.015979 -0.011937
5.18828 2.72653 7.95756 0.103625 0.035093 -0.012870
8.00066 4.34615 12.27115 0.010377 0.169361 0.086262
8.95368 4.10087 9.81618 0.113780 0.033965 -0.099684
6.54625 3.25390 10.26939 -0.244953 -0.039339 -0.121172
7.77326 1.40478 13.96821 0.240896 -0.010921 -0.222735
5.39989 0.80209 13.20832 -0.070801 0.000445 0.017299
6.44470 5.20404 1.28617 0.060639 0.198672 -0.165972
9.09540 6.82904 4.31784 0.015435 -0.134927 0.223635
5.59349 7.57506 0.53268 -0.062356 0.123960 0.032548
8.28414 9.05103 5.11800 -0.066033 0.278963 -0.012180
8.93617 8.72391 2.41541 -0.005756 -0.036760 -0.048284
7.76127 6.48514 6.75171 -0.117416 -0.023877 0.033213
5.37940 5.77464 5.98127 0.119317 0.044057 0.151958
6.16119 5.15332 8.47240 0.031590 -0.078475 0.102923
8.56939 6.67746 11.22823 -0.068785 0.250600 -0.184819
5.65360 7.64994 7.84849 -0.015476 0.043603 0.126436
8.18534 9.07322 12.18772 -0.062278 -0.366873 -0.225896
8.94545 8.74570 9.58920 -0.272366 0.013554 0.165279
6.54273 8.13834 10.33348 0.061757 0.011646 0.023581
7.71403 6.51738 13.77138 0.101273 0.034944 -0.069317
5.34485 5.47884 13.26063 0.027709 -0.007500 0.043803
6.17313 9.95767 1.33371 0.037323 0.001361 -0.007524
8.44986 11.34772 4.06192 0.001016 -0.005934 0.120300
5.69064 12.37748 0.47528 0.171237 -0.441491 -0.299025
8.66572 12.99362 2.00003 0.282116 0.050827 0.161478
6.34063 12.64779 3.10179 -0.018678 0.066887 0.021866
7.88236 11.24743 6.70078 0.056307 -0.019450 0.011884
6.36169 10.09041 8.53569 -0.111125 -0.263917 0.178078
8.56781 11.49218 11.30387 -0.008504 -0.199659 0.204145
5.69214 12.42861 7.62740 -0.077749 0.211936 0.008855
7.91278 13.88116 12.11751 -0.017419 0.084885 0.038311
8.96366 13.58693 9.67040 -0.028997 0.044235 0.057116
6.53994 12.70256 10.17778 -0.237661 0.099413 -0.243581
7.82164 11.05756 13.91355 -0.022213 -0.061376 0.006783
5.46041 10.43320 13.08628 0.162448 -0.039631 0.154036
10.60628 0.47585 1.43007 -0.078985 0.148312 -0.174305
13.55058 2.12546 4.03056 0.015292 -0.090261 0.108883
12.91943 4.54066 4.79475 0.012373 0.143198 0.004535
13.85108 4.12254 2.29618 -0.224526 -0.028864 0.156185
11.45347 3.34083 2.93411 -0.097122 0.007909 -0.043343
10.11681 0.90253 6.24102 0.350493 -0.028815 0.249141
11.11158 0.50047 8.69813 0.042886 -0.074407 0.084222
13.29899 1.73522 11.39440 -0.018980 -0.043913 0.017451
10.34734 2.88481 7.97557 -0.008476 0.072883 0.144552
12.96578 4.14862 12.24048 0.115847 0.173346 0.159923
13.72534 3.65611 9.59545 -0.002228 -0.027499 -0.001098
11.31752 3.21532 10.45715 -0.240258 0.064373 -0.104813
12.48326 1.22052 13.99386 0.086520 0.003104 -0.028874
10.10914 0.63170 13.10864 0.105315 0.017624 0.053144
11.05098 5.45739 1.34137 0.061848 0.055761 -0.046928
13.42747 7.06171 4.23678 0.026056 0.136912 -0.059805
10.48344 7.77875 0.36223 -0.037095 0.027025 -0.057856
12.46750 9.44290 4.80561 -0.044867 -0.081379 -0.070391
11.34033 7.99245 2.90281 -0.000061 -0.075312 -0.046871
12.50555 6.34268 6.69527 0.032086 -0.013541 0.016335
10.08684 5.40837 6.29907 0.067238 -0.022828 0.103541
11.15168 5.25350 8.74824 -0.046065 0.059158 0.004656
10.49158 7.61084 7.79535 0.076979 -0.059751 -0.020549
13.05122 9.00655 12.21947 0.064200 -0.212874 -0.264097
13.78759 8.97026 9.58576 0.009346 -0.001653 -0.100744
11.38233 8.18915 10.29906 -0.099509 0.039158 -0.062516
12.54850 6.34671 13.73275 0.208491 0.070330 -0.130432
10.12425 5.70046 13.15028 -0.002663 0.026156 -0.002500
10.88115 10.13031 1.30328 -0.039720 -0.064732 -0.050714
13.65419 11.77362 4.32097 -0.108767 -0.009905 0.008613
10.64617 12.53565 0.35349 0.165339 -0.094757 -0.081258
12.87256 14.16275 4.89738 -0.036318 0.381541 0.199071
13.69949 13.57105 2.34570 0.052742 -0.046002 0.008706
12.57132 11.28147 6.76144 0.019018 0.013742 0.071684
10.24478 10.63362 5.92918 -0.165345 0.043278 -0.142533
10.92981 10.09796 8.49867 0.002674 -0.258826 0.134435
13.40630 11.37137 11.26844 0.009573 -0.081968 0.046141
10.43953 12.53654 7.76484 0.171996 0.023854 -0.004091
13.01809 13.71043 12.18602 0.009510 -0.006019 0.033666
13.74503 13.41064 9.55247 -0.089261 0.048307 0.043097
11.35590 12.76788 10.30544 0.059652 0.039157 0.060226
12.62807 11.05433 13.88023 0.155987 -0.151152 -0.079644
10.22641 10.47529 13.07974 -0.093122 -0.050922 -0.159775
4.04396 1.74790 3.81182 -0.099312 -0.067106 0.067024
4.03512 6.61578 11.06987 -0.064797 0.091619 -0.080686
0.57838 10.00564 5.95990 0.059053 0.227238 0.148832
7.70434 2.13795 6.90726 0.014097 -0.351902 -0.095601
6.55958 7.67261 3.25354 -0.073044 0.053955 0.009000
8.40144 14.22191 4.40785 -0.157589 0.006562 0.023428
5.53055 10.13025 5.79139 0.002058 0.125573 0.033539
10.35998 3.02002 0.21179 0.004101 0.045317 -0.089845
12.68301 2.01015 6.77724 0.008548 -0.101213 0.130773
13.71865 9.23764 2.23913 -0.093982 -0.058983 -0.034522
13.58576 6.53109 10.97089 -0.015419 0.050682 -0.143257
11.20210 12.59237 3.21146 -0.066795 0.057888 -0.012525
3.58331 1.14537 3.01841 -0.043592 0.011660 -0.012160
3.63308 6.03827 10.23264 -0.049251 -0.043102 0.006014
0.50168 8.96988 6.29499 -0.066437 -0.065689 0.053779
7.56375 3.16852 6.57192 0.004318 0.108765 -0.201245
6.65347 6.64106 2.88524 0.039367 -0.118197 -0.014154
8.16825 0.47412 3.53652 0.028944 0.227178 -0.150554
5.59143 9.07235 6.07372 0.003879 -0.094895 -0.036229
10.86445 3.57701 13.78636 0.012541 -0.068917 0.085737
12.58755 3.06062 6.47447 -0.097418 0.106659 0.023310
13.84558 10.27761 2.56203 0.083236 0.130882 0.049064
13.12851 5.92874 10.17499 -0.044578 -0.017417 0.035391
11.26938 11.52437 2.96608 0.010315 -0.127958 -0.068946
5.11538 1.78545 3.58364 0.110121 -0.042157 0.015590
5.11317 6.68297 10.89682 0.093002 -0.011126 -0.014389
1.15921 9.97584 5.03713 0.039736 0.015055 -0.143613
8.29101 2.20340 7.82705 0.170906 -0.100160 -0.022935
5.88429 7.58730 4.11478 0.105669 0.081102 -0.001001
9.49416 14.07391 4.30212 0.079744 0.181166 -0.091645
6.12431 10.24161 4.87795 0.003826 0.090585 -0.072850
9.28604 3.06085 -0.02826 0.041493 -0.057230 -0.014299
13.35014 2.02767 7.64603 0.022895 -0.045938 0.027455
13.07477 9.29111 1.35284 0.026448 -0.024368 -0.011318
0.28149 6.57727 10.74990 -0.013329 -0.036998 0.004507
10.64292 12.58973 4.15883 -0.072292 0.110546 -0.151003
-----------------------------------------------------------------------------------
total drift: 0.109626 0.100996 0.007790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.2348060258 eV
energy without entropy= -1791.3292941767 energy(sigma->0) = -1791.26630208
d Force = 0.1047190E-01[-0.231E-01, 0.440E-01] d Energy = 0.1061302E-01-0.141E-03
d Force =-0.1007383E+02[-0.994E+01,-0.102E+02] d Ewald =-0.1007387E+02 0.414E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2549829E-02 (-0.4035175E+00)
number of electron 1151.9999995 magnetization
augmentation part 77.2443139 magnetization
free energy = -0.179123225561E+04 energy without entropy= -0.179132684822E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.7558900E-02 (-0.8641679E-02)
number of electron 1151.9999995 magnetization
augmentation part 77.2457672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
0.8611
free energy = -0.179123981451E+04 energy without entropy= -0.179133409895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.6115337E-03 (-0.1916248E-03)
number of electron 1151.9999995 magnetization
augmentation part 77.2452795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
1.0533 1.4528
free energy = -0.179123920297E+04 energy without entropy= -0.179133354087E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.2443390E-03 (-0.1523804E-03)
number of electron 1151.9999995 magnetization
augmentation part 77.2443485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
2.0155 0.9881 0.5172
free energy = -0.179123895863E+04 energy without entropy= -0.179133297996E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.8532887E-04 (-0.8225352E-04)
number of electron 1151.9999995 magnetization
augmentation part 77.2443780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.1317 0.9029 0.9029 0.4457
free energy = -0.179123887330E+04 energy without entropy= -0.179133291024E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4643312E-05 (-0.1462912E-04)
number of electron 1151.9999995 magnetization
augmentation part 77.2446564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0594
2.2048 0.9764 0.9764 0.6843 0.4552
free energy = -0.179123886866E+04 energy without entropy= -0.179133280577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.4078000E-05 (-0.4070468E-05)
number of electron 1151.9999995 magnetization
augmentation part 77.2446564 magnetization
free energy = -0.179123886458E+04 energy without entropy= -0.179133269495E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 1.1038 XC(G=0): -8.8745 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
18.816 26.255 0.001 -0.000 0.001 0.002 -0.001 0.002
26.255 36.639 0.001 -0.001 0.002 0.002 -0.001 0.003
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0.002 0.003 0.000 0.001 7.877 0.000 0.001 14.696
total augmentation occupancy for first ion, spin component: 1
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-7.287 4.007 -0.051 0.026 -0.081 0.016 -0.009 0.029
0.069 -0.051 6.148 0.158 -0.093 -2.028 -0.061 0.037
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0.114 -0.081 -0.093 -0.044 6.131 0.036 0.011 -2.024
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0.015 -0.009 -0.061 -2.174 0.011 0.024 0.746 -0.003
-0.044 0.029 0.037 0.011 -2.024 -0.014 -0.003 0.688
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14063.59848-14072.34341-12749.20277 101.51219 116.62335 -158.10456
Hartree 8809.66904 8875.72652 8902.98710 37.06658 57.48181 -69.01878
E(xc) -5286.75368 -5286.16331 -5285.15630 0.46119 0.08453 -0.24954
Local -11542.60171-11605.73372-12799.27960 -123.87963 -172.32296 217.32869
n-local -1042.60704 -1055.96376 -986.17359 -2.61868 3.47913 -1.15431
augment 555.19411 557.13514 541.49812 -0.42622 -0.16354 0.73710
Kinetic 21074.38007 21085.98913 20798.08709 -12.20348 -4.02455 14.79397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 40.8818739 35.8461473 -40.0403779 -0.0880565 1.1577730 4.3325681
in kB 22.0274751 19.3141860 -21.5740704 -0.0474455 0.6238172 2.3344218
external PRESSURE = 6.5891969 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.905E+01 0.955E+01 0.369E+02 -.369E-12 -.139E-12 -.753E-12 0.914E+01 -.946E+01 -.368E+02 0.657E-02 0.121E-01 -.166E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48063 1.41410 0.07171 -0.021419 0.008034 0.101494
3.94938 0.83311 5.39446 -0.020534 -0.221216 -0.073776
0.99294 3.89986 1.79928 0.105949 -0.113359 0.023748
3.39215 3.42517 3.59401 0.004880 0.102618 -0.150945
1.55060 1.38875 7.16972 -0.092231 -0.029763 0.024638
3.88712 0.90998 12.63794 -0.048961 -0.114520 0.145195
0.88644 3.71963 9.05326 -0.018380 0.032937 0.173906
3.21757 3.33973 10.97823 -0.010485 -0.122256 0.007385
1.49321 6.23221 -0.01366 -0.010605 -0.086581 0.331136
3.83317 5.73352 5.49315 -0.109498 -0.056959 0.039732
0.96339 8.65832 1.68868 0.100849 0.232465 0.033562
3.16780 8.08825 3.61705 0.028691 0.108282 0.083533
1.43045 6.21047 7.32711 0.049153 -0.281664 -0.115788
3.85657 5.69733 12.62884 -0.182717 -0.128463 0.064071
0.93596 8.71988 9.10627 0.078057 -0.068214 -0.132578
3.34026 8.26729 10.82753 0.191610 0.103970 0.103244
1.63377 11.03485 0.00482 -0.136904 0.127379 -0.050809
3.80438 10.46154 5.34516 -0.011746 -0.158107 0.127630
0.87131 13.42159 1.87578 -0.071260 0.048793 0.016288
3.22151 12.84951 3.63522 0.102445 0.167393 -0.155731
1.52738 10.94973 7.22490 0.056069 0.023883 -0.230421
3.94760 10.62093 12.53842 -0.212339 0.305063 0.118152
0.87670 13.35405 8.96335 -0.003496 -0.074832 0.213619
3.30731 12.94746 10.75312 -0.066595 0.090799 0.113722
6.24386 1.32841 0.11462 -0.125617 -0.118456 0.007433
8.66216 1.24612 5.57476 -0.007849 0.205260 -0.005283
5.76111 3.84052 1.81806 -0.046014 -0.130765 0.088852
8.13361 3.61567 3.66839 0.119036 -0.146776 -0.079439
6.08579 1.48419 7.38133 0.159476 0.055802 -0.259622
8.58277 0.88210 12.63401 -0.160733 -0.012919 0.147527
5.53380 3.80187 9.11969 0.068797 0.023501 -0.008972
8.00630 3.41008 10.93894 0.113751 -0.057915 0.167942
6.25178 6.20334 0.00784 -0.038031 -0.198706 0.218433
8.71323 5.86835 5.57107 -0.092534 0.010210 -0.122276
5.64064 8.51283 1.87533 0.080437 -0.014202 0.063750
8.24678 8.11676 3.77092 0.001005 0.072952 -0.097042
6.23849 6.25112 7.27968 -0.028140 -0.001676 -0.186786
8.60542 5.82553 12.60480 -0.001940 -0.234118 0.101926
5.68836 8.72419 9.07905 0.073342 0.112714 -0.215175
8.08261 8.17984 10.83889 0.094047 0.017306 0.019749
6.27530 10.92460 0.02750 0.047348 0.144100 0.069758
8.70175 10.57501 5.46312 0.040432 0.028628 0.090122
5.55860 13.26528 1.80761 0.004473 0.212727 0.235992
7.92612 12.75406 3.46195 -0.064260 0.107237 -0.105862
6.34131 11.00907 7.19119 0.009046 -0.076768 -0.195888
8.67111 10.54650 12.62377 0.119391 0.354218 -0.059972
5.67147 13.35520 8.96358 -0.058164 -0.249511 0.225474
8.00710 12.92660 10.81213 0.194999 0.012913 -0.036533
10.90191 1.29041 0.02551 -0.176125 -0.142222 0.131032
13.53399 1.18840 5.37599 -0.137960 -0.141211 -0.175436
10.50643 3.97762 1.76539 -0.018139 -0.063823 0.094383
12.94801 3.52968 3.51435 0.081718 0.142464 -0.083828
11.05865 1.51898 7.42262 -0.257429 0.020838 -0.295461
13.40741 0.80592 12.72252 0.083764 -0.098403 0.043475
10.45386 3.86727 9.25123 0.020041 -0.108013 -0.191921
12.86426 3.21044 10.92186 0.167786 -0.071752 0.004770
11.05924 6.31610 -0.03610 -0.217107 -0.134126 0.044204
13.42961 5.94869 5.40995 -0.062471 -0.012963 0.049153
10.40821 8.63344 1.74179 0.025719 0.185958 0.124993
12.76371 8.40315 3.57204 0.033255 -0.024359 0.191973
11.05437 6.14820 7.38522 -0.026003 0.041726 -0.105076
13.48447 5.66941 12.57599 -0.015043 -0.190507 0.072652
10.46047 8.65078 9.04563 0.196085 0.133871 -0.127587
12.93926 8.22181 10.78097 0.014833 0.079862 0.242118
11.07499 11.03625 14.33450 -0.004499 0.059070 0.162186
13.34851 10.65534 5.46913 0.041987 -0.019662 -0.148553
10.27368 13.28745 1.75621 -0.104317 -0.087305 0.139720
12.89682 13.08010 3.68893 -0.060932 -0.139082 -0.183333
11.03790 11.12127 7.25751 -0.048189 0.179924 -0.028761
13.52424 10.50193 12.63958 0.118047 0.069381 0.016248
10.48158 13.44315 9.11058 -0.027126 -0.095722 0.017527
12.89615 12.84277 10.82124 0.040833 -0.001752 -0.021777
1.44366 0.48381 1.40076 -0.062306 -0.071222 0.078596
1.00586 2.89110 0.52423 0.007819 0.032877 0.025275
3.43095 4.23603 5.01801 0.065890 0.016900 0.031814
4.27871 4.16606 2.40502 0.047805 -0.047845 0.074805
1.85188 3.35841 3.06739 -0.021358 0.046138 -0.017295
3.06744 1.41457 6.63805 -0.031533 -0.027392 0.018240
0.68984 0.92580 5.86932 0.032771 -0.058015 0.057248
1.34832 0.44973 8.48532 -0.014392 0.105140 -0.131866
3.83400 1.89168 11.34664 -0.010692 0.167722 -0.114447
1.11784 2.87666 7.69053 0.029680 -0.183161 -0.109087
3.16808 4.23155 12.33127 0.072106 0.144509 0.029945
4.12012 4.08289 9.84930 -0.002337 -0.036458 -0.109673
1.74432 3.17960 10.32183 0.004988 0.029732 0.055812
2.99619 1.45448 13.88186 0.090382 -0.001692 -0.065838
0.56386 0.84354 13.24720 -0.144453 -0.085041 -0.112102
1.60045 5.31241 1.32191 0.038105 0.169682 -0.157148
3.68756 6.65770 4.16903 -0.077894 -0.095677 -0.033106
0.84857 7.64626 0.42066 -0.098562 0.077325 -0.006670
3.10809 9.02982 4.94660 -0.000939 -0.071196 -0.087804
4.13257 8.69243 2.46260 -0.047776 0.019067 0.002567
1.70277 7.94006 2.95776 -0.000995 0.004421 0.029882
2.96692 6.23365 6.78516 -0.066616 -0.097989 0.029986
0.54485 5.77383 6.03226 0.021235 -0.032608 0.011533
1.28835 5.23766 8.63256 -0.052450 0.066021 -0.029158
0.96846 7.66211 7.85427 -0.028797 0.319241 0.212401
3.35603 9.16006 12.18930 0.013360 -0.163905 -0.089075
4.18045 8.98980 9.60385 -0.100695 0.022864 0.032232
1.78820 8.12932 10.35665 -0.210285 0.048433 -0.092868
2.97683 6.44412 13.77267 0.172463 0.131800 -0.068685
0.59565 5.53912 13.21827 -0.223351 -0.014150 -0.127803
1.84477 9.94976 1.18883 -0.067775 -0.060018 0.026553
3.67854 11.34568 3.98475 -0.035252 -0.030746 -0.071905
1.01077 12.40262 0.62290 -0.034656 -0.089594 -0.003607
3.45352 13.70660 4.99331 0.079595 0.087336 0.108580
4.01520 13.38508 2.30167 -0.039238 -0.096411 0.086032
1.66707 12.90840 3.19845 -0.102818 -0.007469 -0.015972
3.03543 11.14006 6.61354 -0.049799 -0.019099 0.129213
1.59540 10.11087 8.62234 -0.008209 -0.092768 0.078348
3.90799 11.50541 11.17139 0.025334 -0.244702 0.143122
0.93598 12.41084 7.64386 0.086422 -0.050254 -0.095591
3.38265 13.85063 12.10532 -0.070300 0.019124 -0.100353
4.15300 13.54606 9.50503 0.081347 0.018460 -0.099047
1.77985 12.83898 10.22062 -0.037012 -0.012498 -0.034109
3.07455 11.33626 13.71359 0.183769 -0.017031 -0.125874
0.66652 10.48656 13.19402 0.011466 -0.026391 -0.042178
6.12885 0.36305 1.42427 -0.056198 0.062761 -0.026243
8.85701 2.35364 4.35355 0.144017 0.116851 0.095944
5.71954 2.78857 0.58026 -0.067377 0.094202 0.091914
7.88218 4.65099 4.89300 0.028456 0.107210 0.113309
9.02842 4.17707 2.44413 0.062259 0.073047 0.101128
6.67153 3.25164 3.04436 0.049812 -0.092663 -0.016417
5.44146 0.78635 6.05994 -0.030355 -0.047521 -0.042866
6.26743 0.42414 8.59519 0.090436 -0.014355 0.073363
8.52917 1.95164 11.40615 0.002050 -0.025659 -0.001969
5.18756 2.72710 7.95737 0.108683 0.050273 -0.006131
8.00205 4.34653 12.27057 0.007564 0.151029 0.078259
8.95414 4.10052 9.81453 0.089898 0.029212 -0.080840
6.54572 3.25428 10.26859 -0.187777 -0.044445 -0.079326
7.77477 1.40502 13.96719 0.173863 0.002971 -0.166037
5.40060 0.80275 13.20854 -0.079849 -0.005232 0.005859
6.44327 5.20608 1.28591 0.046494 0.130172 -0.111121
9.09415 6.82853 4.31694 0.000047 -0.094422 0.190606
5.59320 7.57670 0.53081 -0.048491 0.085906 0.020536
8.28277 9.05131 5.11813 -0.069925 0.235356 -0.037165
8.93575 8.72511 2.41497 -0.006441 -0.039760 -0.052740
7.76135 6.48458 6.75002 -0.124244 -0.021137 0.038344
5.37993 5.77368 5.98184 0.062626 0.035634 0.117397
6.16224 5.15407 8.47323 0.029813 -0.046877 0.074290
8.56953 6.67862 11.22795 -0.059316 0.201455 -0.138603
5.65505 7.65118 7.84775 -0.022144 0.032197 0.114944
8.18370 9.07332 12.18753 -0.040733 -0.291104 -0.188728
8.94447 8.74567 9.58984 -0.222198 0.023821 0.126696
6.54260 8.13827 10.33316 0.049408 0.004916 0.027183
7.71587 6.51773 13.77224 0.074924 0.016668 -0.059720
5.34683 5.47936 13.25981 -0.016178 -0.016350 0.016087
6.17170 9.95872 1.33329 0.039532 0.002786 -0.012967
8.45274 11.34577 4.06065 -0.001756 0.004101 0.125680
5.68956 12.37734 0.47285 0.144794 -0.353935 -0.231139
8.66594 13.00095 2.00333 0.254616 0.036279 0.151178
6.34022 12.64302 3.10004 -0.030254 0.094834 -0.007398
7.88335 11.24775 6.69942 0.034593 -0.015405 0.038938
6.36290 10.09036 8.53752 -0.107996 -0.246504 0.158168
8.56810 11.49225 11.30375 -0.014016 -0.164811 0.175464
5.69291 12.42870 7.62868 -0.070553 0.184893 -0.001780
7.91448 13.88179 12.11813 -0.023592 0.069254 0.024875
8.96352 13.58740 9.66996 -0.030333 0.040003 0.056262
6.53887 12.70342 10.17859 -0.160977 0.088998 -0.188130
7.82076 11.05932 13.91356 0.006691 -0.061018 -0.008975
5.46114 10.43248 13.08587 0.097725 -0.033290 0.117635
10.60888 0.47689 1.42935 -0.082861 0.127800 -0.150773
13.55087 2.12301 4.02961 0.005715 -0.050254 0.081485
12.92009 4.53830 4.79616 0.006539 0.129224 -0.012440
13.84897 4.12182 2.29720 -0.153218 -0.017645 0.104069
11.45228 3.33926 2.93497 -0.099143 0.018520 -0.047796
10.11831 0.90403 6.23889 0.292633 -0.040227 0.201360
11.11184 0.49981 8.69636 0.027737 -0.078173 0.070088
13.29999 1.73558 11.39294 -0.017468 -0.019819 0.002423
10.34773 2.88481 7.97418 -0.010902 0.062897 0.136114
12.96542 4.14925 12.24088 0.112012 0.151977 0.138921
13.72564 3.65850 9.59588 0.003386 -0.024670 -0.007752
11.31733 3.21518 10.45493 -0.165321 0.047174 -0.051965
12.48428 1.22377 13.99251 0.070522 -0.001482 -0.022018
10.11032 0.63278 13.10848 0.085756 0.011853 0.040831
11.05046 5.45802 1.34286 0.055543 0.050058 -0.052650
13.42582 7.05986 4.23562 0.043351 0.089493 -0.019403
10.48397 7.78049 0.36158 -0.028521 -0.009589 -0.065306
12.46765 9.44181 4.80632 -0.035810 -0.065966 -0.054650
11.33984 7.99294 2.90311 -0.020932 -0.068401 -0.060963
12.50557 6.34354 6.69426 0.016337 -0.009516 0.038657
10.08774 5.40836 6.29790 0.057232 -0.009258 0.099291
11.15193 5.25330 8.74722 -0.048758 0.057898 0.001090
10.49141 7.61089 7.79509 0.069720 -0.037868 -0.012927
13.05072 9.00793 12.21874 0.062287 -0.198083 -0.235464
13.78735 8.97048 9.58486 -0.013955 -0.008537 -0.075736
11.38194 8.18903 10.29815 -0.047932 0.023979 -0.016404
12.54972 6.34733 13.73390 0.195271 0.062562 -0.129352
10.12581 5.70073 13.15077 -0.018896 0.018822 -0.018336
10.88091 10.13080 1.30375 -0.034572 -0.059486 -0.044045
13.65425 11.77188 4.32076 -0.108636 0.009861 -0.006246
10.63991 12.53485 0.35432 0.174992 -0.079838 -0.069913
12.87457 14.16178 4.89862 -0.051462 0.315926 0.156841
13.70006 13.57132 2.34569 0.056076 -0.047203 -0.001255
12.57195 11.28312 6.76146 -0.006053 0.010308 0.079581
10.24553 10.63001 5.92934 -0.112273 0.060435 -0.101893
10.93030 10.09794 8.50037 0.005885 -0.233352 0.101771
13.40637 11.37296 11.26908 0.009472 -0.075176 0.040295
10.43900 12.53598 7.76414 0.164308 0.025094 -0.001150
13.01772 13.71208 12.18598 0.009421 -0.005669 0.029569
13.74518 13.41185 9.55179 -0.081015 0.041672 0.051692
11.35642 12.76870 10.30440 0.060331 0.028025 0.075034
12.62698 11.05646 13.88034 0.147667 -0.155020 -0.081122
10.22520 10.47503 13.08045 -0.068466 -0.044890 -0.145802
4.04326 1.74833 3.81261 -0.070234 -0.067172 0.034821
4.03505 6.61614 11.06946 -0.061028 0.062533 -0.071178
0.57805 10.00515 5.96188 0.072212 0.222667 0.108775
7.70361 2.13861 6.90776 0.034381 -0.313775 -0.114973
6.55904 7.67319 3.25162 -0.050744 0.031928 0.000650
8.39872 14.21743 4.41594 -0.144663 -0.010975 -0.026150
5.53023 10.13036 5.79395 0.004692 0.107511 0.011599
10.35987 3.02058 0.21134 0.016676 0.033266 -0.067201
12.68237 2.00964 6.77590 0.019066 -0.091010 0.109466
13.71791 9.23577 2.23958 -0.071484 -0.051492 -0.017042
13.58625 6.53233 10.97143 -0.016553 0.031996 -0.132567
11.20318 12.59252 3.21140 -0.060931 0.030761 -0.033941
3.58365 1.14599 3.01797 -0.042471 0.015925 -0.003835
3.63522 6.03837 10.23110 -0.050632 -0.039145 0.012285
0.50127 8.96875 6.29553 -0.065027 -0.057401 0.056939
7.56294 3.17019 6.57271 0.007330 0.082336 -0.195336
6.65616 6.64110 2.88412 0.030879 -0.100916 -0.012589
8.16637 0.46892 3.54310 0.025582 0.224299 -0.141185
5.58778 9.07196 6.07645 0.009278 -0.084123 -0.036837
10.86272 3.57735 13.78566 0.023359 -0.058539 0.072747
12.58519 3.06023 6.47235 -0.089461 0.090963 0.028348
13.84693 10.27563 2.56273 0.078246 0.124131 0.047429
13.12999 5.93000 10.17501 -0.048723 -0.017464 0.034438
11.27191 11.52385 2.96467 0.004483 -0.094100 -0.065247
5.11563 1.78500 3.58517 0.089305 -0.036401 0.017161
5.11330 6.68344 10.89837 0.099437 -0.008008 -0.016509
1.15857 9.97537 5.03749 0.023364 0.017902 -0.110756
8.29035 2.20478 7.82750 0.167737 -0.103333 -0.021015
5.88537 7.58679 4.11307 0.086837 0.078143 0.013956
9.49199 14.06850 4.30613 0.052047 0.183052 -0.074358
6.12300 10.23918 4.87892 0.000047 0.089243 -0.055642
9.28614 3.06216 -0.02579 0.017162 -0.061734 -0.025689
13.34803 2.02781 7.64557 0.029881 -0.042515 0.028990
13.07510 9.29042 1.35323 0.015810 -0.025128 -0.020303
0.28223 6.57681 10.75223 -0.007520 -0.027250 -0.001443
10.64444 12.58753 4.15860 -0.077542 0.112939 -0.142062
-----------------------------------------------------------------------------------
total drift: 0.094078 0.105522 0.013504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.2388645831 eV
energy without entropy= -1791.3326949472 energy(sigma->0) = -1791.27014137
d Force = 0.4099914E-02[ 0.258E-03, 0.794E-02] d Energy = 0.4058557E-02 0.414E-04
d Force = 0.3434143E+01[ 0.345E+01, 0.342E+01] d Ewald = 0.3434143E+01-0.109E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3390450E-02 (-0.4984649E+01)
number of electron 1151.9999920 magnetization
augmentation part 77.2515028 magnetization
free energy = -0.179124225911E+04 energy without entropy= -0.179134525256E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.9153018E-01 (-0.1061615E+00)
number of electron 1151.9999920 magnetization
augmentation part 77.2615535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
0.8544
free energy = -0.179133378929E+04 energy without entropy= -0.179144951289E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1023946E-01 (-0.2332967E-02)
number of electron 1151.9999920 magnetization
augmentation part 77.2550587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
1.0597 1.4101
free energy = -0.179132354984E+04 energy without entropy= -0.179145149071E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.8310999E-02 (-0.3674129E-02)
number of electron 1151.9999920 magnetization
augmentation part 77.2547353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.0078 0.9884 0.4629
free energy = -0.179131523884E+04 energy without entropy= -0.179145738825E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3275918E-02 (-0.3534577E-02)
number of electron 1151.9999920 magnetization
augmentation part 77.2530324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
2.0019 0.9227 0.5760 0.3974
free energy = -0.179131196292E+04 energy without entropy= -0.179145750687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6659159E-03 (-0.7176873E-03)
number of electron 1151.9999920 magnetization
augmentation part 77.2528937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
2.0537 0.8450 0.5944 0.5944 0.4806
free energy = -0.179131129700E+04 energy without entropy= -0.179145979265E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6729786E-03 (-0.1469706E-03)
number of electron 1151.9999920 magnetization
augmentation part 77.2531910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
2.1806 1.1470 1.1470 0.6880 0.6880 0.4577
free energy = -0.179131062402E+04 energy without entropy= -0.179146038958E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.9482415E-03 (-0.1294725E-03)
number of electron 1151.9999920 magnetization
augmentation part 77.2533067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
2.4090 1.6343 1.2742 0.9323 0.6773 0.6773 0.4774
free energy = -0.179130967578E+04 energy without entropy= -0.179146192337E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3182263E-03 (-0.1100434E-03)
number of electron 1151.9999920 magnetization
augmentation part 77.2535043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
2.3606 1.6806 1.6806 0.9630 0.7662 0.7662 0.6071 0.4757
free energy = -0.179130935756E+04 energy without entropy= -0.179146310128E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2988134E-05 (-0.7164014E-04)
number of electron 1151.9999920 magnetization
augmentation part 77.2532494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0862
2.1919 2.0994 1.3908 1.0950 0.4806 0.5970 0.5970 0.6619 0.6619
free energy = -0.179130936054E+04 energy without entropy= -0.179146357299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2046500E-04 (-0.6856530E-05)
number of electron 1151.9999920 magnetization
augmentation part 77.2533190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
2.3889 1.7972 1.7972 0.9749 0.7349 0.7349 0.4765 0.6124 0.8249 0.8249
free energy = -0.179130934008E+04 energy without entropy= -0.179146372217E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2629329E-04 (-0.1416981E-05)
number of electron 1151.9999920 magnetization
augmentation part 77.2533185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
3.0753 3.0753 1.8578 1.0101 1.0101 1.0276 0.8700 0.8700 0.4754 0.6068
0.6068
free energy = -0.179130931379E+04 energy without entropy= -0.179146384302E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 13) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.3908355E-04 (-0.9752280E-05)
number of electron 1151.9999920 magnetization
augmentation part 77.2534380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
3.1400 2.7709 1.7168 1.0743 0.8920 0.8920 0.8718 0.8718 0.4755 0.6602
0.6128 0.6128
free energy = -0.179130927470E+04 energy without entropy= -0.179146454172E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 14) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2242887E-05 (-0.4728680E-05)
number of electron 1151.9999920 magnetization
augmentation part 77.2534380 magnetization
free energy = -0.179130927246E+04 energy without entropy= -0.179146465128E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -86.9434 2 -86.4716 3 -86.7686 4 -86.4876 5 -87.0216
6 -87.0246 7 -87.2700 8 -87.0369 9 -86.6271 10 -87.1513
11 -86.4546 12 -86.9802 13 -87.2792 14 -86.3823 15 -86.9635
16 -86.3850 17 -86.9150 18 -86.6041 19 -86.9641 20 -86.9186
21 -86.6153 22 -86.8483 23 -87.0215 24 -86.9438 25 -87.1157
26 -86.5054 27 -87.0539 28 -86.9766 29 -86.5386 30 -87.0174
31 -87.2090 32 -87.1679 33 -86.9266 34 -87.1265 35 -86.6876
36 -86.6460 37 -87.2812 38 -87.0618 39 -87.0320 40 -87.0205
41 -87.0565 42 -87.0154 43 -87.0558 44 -86.6756 45 -86.6687
46 -86.9749 47 -86.9269 48 -86.9772 49 -86.4708 50 -86.5029
51 -86.4786 52 -86.9076 53 -86.5637 54 -86.9340 55 -87.0714
56 -87.0489 57 -86.9690 58 -87.1987 59 -87.0564 60 -86.6260
61 -87.2176 62 -86.4580 63 -87.0315 64 -86.4552 65 -86.9437
66 -86.4628 67 -86.5408 68 -86.4726 69 -86.9709 70 -86.9062
71 -86.9917 72 -86.9374 73 -72.9020 74 -72.8347 75 -72.9118
76 -72.7614 77 -72.7656 78 -72.8533 79 -72.8126 80 -73.0128
81 -73.0526 82 -73.1355 83 -72.8032 84 -73.1102 85 -73.1312
86 -72.9606 87 -72.9142 88 -72.6252 89 -73.0852 90 -72.7205
91 -72.9368 92 -72.8638 93 -72.8886 94 -73.1656 95 -73.1188
96 -73.1962 97 -73.1320 98 -72.7349 99 -72.7403 100 -72.9102
101 -72.6284 102 -72.6638 103 -72.7303 104 -72.9212 105 -72.9644
106 -72.7584 107 -72.9925 108 -72.9000 109 -72.8782 110 -72.8681
111 -72.8181 112 -72.8837 113 -72.9315 114 -72.9242 115 -72.9275
116 -72.8074 117 -72.8479 118 -73.0782 119 -72.8101 120 -73.0376
121 -73.0986 122 -72.8486 123 -73.0931 124 -72.7955 125 -72.9211
126 -73.0558 127 -73.0259 128 -73.0656 129 -73.1012 130 -73.1791
131 -73.0252 132 -72.9969 133 -73.0114 134 -72.8465 135 -72.8546
136 -72.9622 137 -73.0145 138 -73.1507 139 -73.1209 140 -73.2953
141 -73.0323 142 -73.1497 143 -72.9600 144 -72.9882 145 -73.0651
146 -73.0112 147 -72.8241 148 -72.9647 149 -73.1345 150 -72.9834
151 -72.6080 152 -73.0481 153 -72.9784 154 -72.9466 155 -72.9383
156 -72.9375 157 -72.9279 158 -72.9716 159 -72.9341 160 -72.9417
161 -72.9272 162 -72.6963 163 -72.7743 164 -73.0617 165 -72.8054
166 -72.7976 167 -72.8099 168 -72.9310 169 -72.9236 170 -72.8998
171 -72.8317 172 -73.1738 173 -73.0348 174 -72.8172 175 -72.6663
176 -72.7266 177 -73.0293 178 -73.0180 179 -72.7661 180 -72.8585
181 -73.1435 182 -73.1718 183 -73.1893 184 -73.0621 185 -72.7336
186 -72.7653 187 -72.8922 188 -72.8574 189 -73.0397 190 -73.1037
191 -72.7004 192 -72.7664 193 -72.7390 194 -72.8284 195 -72.8935
196 -73.0181 197 -73.0365 198 -72.8116 199 -72.9253 200 -72.8264
201 -72.9327 202 -72.8904 203 -72.9512 204 -72.9410 205 -49.9966
206 -49.8695 207 -50.1742 208 -50.3305 209 -50.2893 210 -50.4081
211 -50.3941 212 -50.0220 213 -50.2448 214 -50.1922 215 -49.9974
216 -50.2622 217 -34.2883 218 -34.2866 219 -34.4206 220 -34.5354
221 -34.5169 222 -34.7035 223 -34.6444 224 -34.2307 225 -34.4870
226 -34.4593 227 -34.2911 228 -34.4646 229 -34.3522 230 -34.2684
231 -34.5507 232 -34.4954 233 -34.5067 234 -34.8889 235 -34.7244
236 -34.2640 237 -34.5877 238 -34.4989 239 -34.2963 240 -34.6014
E-fermi : 0.9877 XC(G=0): -8.8742 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.5843 2.00000
3 -18.5765 2.00000
4 -18.5321 2.00000
5 -18.5107 2.00000
6 -18.4763 2.00000
7 -18.4611 2.00000
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10 -18.3673 2.00000
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12 -18.3337 2.00000
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19 -18.1412 2.00000
20 -18.0988 2.00000
21 -18.0959 2.00000
22 -18.0765 2.00000
23 -18.0647 2.00000
24 -18.0344 2.00000
25 -18.0164 2.00000
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114 -16.5673 2.00000
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130 -16.4253 2.00000
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135 -9.8607 2.00000
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137 -9.8014 2.00000
138 -9.7665 2.00000
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170 -6.9797 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14057.44010-14075.65284-12741.62502 103.75896 114.58173 -160.23196
Hartree 8817.32661 8870.16056 8910.82659 35.70632 56.86710 -71.15602
E(xc) -5286.89725 -5286.41236 -5285.35879 0.44359 0.08940 -0.24944
Local -11555.15650-11597.48787-12815.55890 -123.95925 -169.12466 221.72547
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Kinetic 21072.74294 21087.74338 20799.99640 -13.28122 -4.61909 14.64791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 40.2730671 37.8216738 -38.8909057 0.0694924 1.0266138 4.3206219
in kB 21.6994452 20.3786152 -20.9547257 0.0374430 0.5531476 2.3279850
external PRESSURE = 7.0411116 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.831E+01 0.125E+02 0.402E+02 0.144E-11 0.586E-13 0.469E-12 0.839E+01 -.125E+02 -.401E+02 0.768E-02 -.234E-02 -.619E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48116 1.41330 0.07464 -0.100233 0.086500 -0.029912
3.94924 0.82919 5.39433 -0.083289 -0.111314 -0.294967
0.99816 3.90037 1.79846 0.098372 0.107491 -0.020047
3.39572 3.42617 3.59300 0.054304 -0.061058 -0.174694
1.54794 1.38672 7.16869 -0.034339 -0.019391 -0.037998
3.88448 0.90679 12.63853 -0.053060 0.025531 -0.015923
0.88688 3.71810 9.05468 -0.056229 -0.012378 0.243278
3.21652 3.33953 10.97995 -0.065126 0.112372 0.100248
1.49118 6.23682 -0.01144 0.099851 -0.226383 0.009957
3.83410 5.73210 5.49445 -0.193365 -0.175653 0.053349
0.96601 8.66581 1.68686 0.053629 -0.087790 -0.118445
3.16936 8.08662 3.61875 -0.055220 -0.011134 -0.115304
1.43010 6.20658 7.32706 -0.035182 -0.091379 0.040603
3.85211 5.69733 12.63136 -0.110592 0.065939 -0.086496
0.93807 8.72226 9.10285 -0.051804 -0.256849 0.190052
3.34097 8.27003 10.82906 0.225475 -0.106179 0.037981
1.63365 11.03880 0.00715 -0.024252 0.128144 -0.300419
3.80292 10.45645 5.34136 -0.003108 -0.039026 0.084039
0.86936 13.42359 1.87889 -0.003406 0.075840 -0.004511
3.22051 12.84846 3.63357 0.137681 0.237993 -0.042636
1.52829 10.94993 7.21576 0.015450 0.117842 0.224189
3.94707 10.62317 12.54307 -0.187817 -0.001691 -0.066779
0.87338 13.35284 8.96471 0.038520 -0.052941 0.139378
3.30606 12.94535 10.75046 -0.002371 -0.050457 0.101945
6.24020 1.32514 0.11564 -0.119128 0.062905 -0.083208
8.66628 1.24758 5.57026 0.091575 0.121196 -0.077260
5.76538 3.83627 1.82038 -0.116822 0.027334 0.102205
8.13728 3.62044 3.67543 0.022838 0.085567 -0.269479
6.09022 1.48260 7.37934 -0.093013 -0.198250 -0.180392
8.57853 0.87826 12.63503 -0.090614 0.040558 0.143972
5.53481 3.79882 9.11906 -0.021558 0.176623 0.196583
8.00538 3.40948 10.94386 0.097064 0.002076 0.090406
6.25038 6.20076 0.01165 -0.119065 -0.280733 0.023026
8.71097 5.86978 5.57360 -0.042234 0.070096 0.092634
5.64378 8.51224 1.88027 0.114520 -0.083047 -0.052800
8.25107 8.11528 3.77413 -0.078004 0.047690 -0.136287
6.23830 6.24864 7.27965 -0.146213 0.120178 -0.029279
8.60098 5.82285 12.60504 0.017381 -0.043938 -0.001260
5.68919 8.72689 9.07550 -0.093149 -0.180912 0.157228
8.08559 8.17809 10.83840 -0.027778 0.003927 -0.057302
6.27787 10.92299 0.03266 0.097999 0.030466 -0.157241
8.69646 10.57997 5.46160 0.120627 -0.043456 0.263085
5.56064 13.26637 1.81384 -0.142173 0.198978 -0.083949
7.92825 12.76169 3.45951 -0.064378 -0.033157 -0.206475
6.33710 11.00902 7.18434 -0.065437 -0.052051 0.106760
8.67400 10.54647 12.62324 0.031437 0.053461 -0.064969
5.67122 13.35281 8.96251 -0.134952 -0.266196 0.195312
8.00692 12.92388 10.81083 0.145548 -0.029452 0.032732
10.89764 1.28614 0.02844 -0.069341 -0.055537 0.009221
13.52900 1.19053 5.37583 0.000185 -0.014744 -0.117399
10.50662 3.97862 1.76791 0.010903 -0.017477 -0.090631
12.95104 3.53639 3.51369 0.066454 0.113947 -0.195182
11.05601 1.52010 7.42693 -0.068483 0.029692 -0.122351
13.40617 0.79818 12.72647 0.034114 0.032979 -0.046098
10.45350 3.86819 9.25123 0.060729 -0.001637 0.142486
12.86396 3.20617 10.92358 0.165378 0.066469 0.065330
11.05450 6.31345 -0.03735 0.011934 -0.137276 -0.178382
13.43081 5.95477 5.40840 -0.088811 -0.088619 0.206242
10.41029 8.63410 1.74538 -0.063478 0.012866 -0.202536
12.76555 8.40720 3.57169 0.031309 -0.189893 0.097034
11.05445 6.14614 7.38530 -0.009145 0.122824 0.057905
13.48205 5.66554 12.57686 0.118742 -0.017810 -0.111261
10.46366 8.65448 9.04153 0.037932 -0.158841 0.192765
12.93860 8.22064 10.78203 0.113906 -0.083600 0.117529
11.07955 11.03480 14.33358 0.048436 -0.101556 -0.048760
13.34903 10.65573 5.46370 -0.053006 0.128927 0.070598
10.27377 13.27899 1.75421 -0.036204 0.072546 -0.061166
12.89092 13.08001 3.68739 0.012171 0.111274 -0.108188
11.03548 11.12470 7.25587 -0.025637 0.042082 0.083409
13.52829 10.49920 12.63931 0.073340 -0.184249 -0.150977
10.48245 13.44406 9.11198 -0.010207 -0.139549 0.199808
12.89667 12.83756 10.82105 0.012665 -0.025115 0.100518
1.44194 0.48523 1.40391 -0.066807 -0.111794 0.089167
1.00943 2.89281 0.52589 0.027335 -0.108949 -0.055824
3.43883 4.23134 5.01897 0.067787 0.115107 0.098919
4.28502 4.16653 2.40823 0.067860 -0.002395 0.059523
1.85473 3.36404 3.06719 0.007433 0.032996 0.027656
3.06574 1.40871 6.63635 -0.062694 -0.017774 0.078047
0.68756 0.92674 5.86722 -0.027483 -0.057564 0.037735
1.34271 0.44837 8.48111 -0.037434 0.029520 -0.041433
3.83370 1.89714 11.34787 0.050203 -0.067475 0.021255
1.12241 2.87401 7.69252 0.017964 -0.133633 -0.104624
3.16371 4.23839 12.33143 0.015322 -0.108900 -0.070465
4.11789 4.08072 9.84746 0.068478 -0.080201 -0.179804
1.74089 3.18150 10.32852 -0.009674 0.027260 -0.013647
2.99635 1.45243 13.88103 0.018515 -0.021460 -0.010841
0.56137 0.84052 13.24744 0.005180 -0.053336 0.026721
1.60477 5.31499 1.31628 -0.004422 0.000008 0.015626
3.67995 6.65291 4.16978 -0.067789 -0.033351 -0.061781
0.84146 7.64545 0.41987 -0.132949 0.365438 0.199163
3.10815 9.02422 4.94625 -0.006175 0.005910 0.031624
4.13560 8.69220 2.46431 -0.125979 0.019063 0.081981
1.70171 7.94486 2.95548 0.098285 0.027702 0.099426
2.96535 6.22404 6.78890 0.014649 -0.079258 -0.020248
0.54563 5.78016 6.03021 -0.005996 -0.057591 -0.029862
1.28065 5.23649 8.63319 -0.033704 0.094537 -0.069859
0.96802 7.66458 7.85580 0.034961 0.080898 0.014026
3.35603 9.15680 12.18978 0.078983 0.122107 0.101645
4.18087 8.99075 9.60642 -0.009984 0.082435 -0.061911
1.78889 8.13140 10.35741 -0.267351 0.099089 -0.178010
2.97706 6.45079 13.77039 -0.021418 0.162760 0.053562
0.59255 5.54069 13.21695 -0.090155 0.033461 0.007001
1.84849 9.95063 1.18560 -0.028107 -0.017721 0.076661
3.67312 11.34223 3.98113 -0.031262 -0.089056 -0.044103
1.01020 12.40135 0.62840 -0.052679 -0.044769 0.015990
3.45821 13.70362 4.99244 0.048536 -0.040671 0.087880
4.01411 13.38199 2.30064 0.004555 -0.116250 0.044340
1.66595 12.91483 3.20209 -0.141840 -0.040446 -0.022619
3.03603 11.13842 6.60992 0.001350 -0.046192 0.078424
1.59621 10.10721 8.62003 0.058185 0.228940 -0.233431
3.90575 11.50144 11.17393 -0.005546 -0.089107 0.061999
0.93429 12.41167 7.64268 0.123514 -0.171063 -0.141146
3.38155 13.85149 12.09721 -0.072887 0.052061 -0.026273
4.15139 13.53932 9.50003 0.081988 0.033748 -0.088928
1.77935 12.83928 10.21867 -0.065608 -0.026891 -0.027470
3.07747 11.34071 13.71181 -0.055553 0.033939 0.097926
0.66902 10.48779 13.19341 0.103286 0.004739 0.033934
6.12662 0.36382 1.42416 -0.048539 -0.018815 0.034737
8.87116 2.37542 4.37023 0.207876 -0.084600 0.176316
5.71497 2.78719 0.58533 -0.010083 -0.092679 -0.029640
7.87249 4.66342 4.89387 -0.001557 -0.048026 0.041878
9.03434 4.18545 2.45072 -0.070373 0.033890 0.210436
6.67781 3.24962 3.04569 0.160989 -0.126525 0.055763
5.43943 0.78707 6.05710 0.188224 -0.001433 0.142183
6.26878 0.41995 8.59784 0.119593 0.198092 -0.088336
8.52796 1.95100 11.40898 0.002438 -0.050494 0.009999
5.19178 2.72612 7.95789 0.163679 -0.079575 -0.146065
7.99771 4.34794 12.27378 -0.033778 -0.005119 0.021125
8.95423 4.10216 9.81843 0.055318 -0.017483 -0.066222
6.54415 3.25229 10.26977 -0.118685 -0.052694 -0.064734
7.77294 1.40429 13.96760 0.097993 -0.014693 -0.128710
5.39691 0.80051 13.20792 -0.000105 -0.013019 0.062171
6.44869 5.20179 1.28480 0.060016 0.071642 -0.028670
9.09817 6.82852 4.32317 0.026293 -0.021354 0.130625
5.59328 7.57290 0.53718 -0.047232 0.158976 0.098282
8.28597 9.05450 5.11704 -0.069403 0.241841 -0.022260
8.93697 8.72055 2.41546 -0.013703 -0.007583 -0.004768
7.75892 6.48602 6.75616 0.024052 -0.030930 -0.071333
5.37932 5.77739 5.98205 0.082152 0.026894 0.077298
6.15939 5.15083 8.47184 0.060808 -0.056259 0.044274
8.56803 6.67840 11.22643 -0.023116 0.046411 -0.059237
5.64998 7.64776 7.85215 0.021140 -0.052724 -0.006735
8.18827 9.06793 12.18484 0.024088 -0.046539 -0.021547
8.94376 8.74618 9.58998 -0.039689 0.049430 -0.002194
6.54387 8.13860 10.33468 0.009661 0.072658 -0.098083
7.71124 6.51689 13.76840 0.046892 0.045603 0.004320
5.34016 5.47741 13.26275 0.145615 0.014241 0.159436
6.17701 9.95537 1.33441 0.038090 -0.024734 0.078673
8.44342 11.35212 4.06694 -0.040291 0.122691 0.009998
5.69555 12.37159 0.47667 0.094199 -0.098971 -0.001275
8.66969 12.97793 1.99533 0.205673 0.058102 0.178707
6.34102 12.66006 3.10554 0.054785 -0.006424 0.131120
7.88077 11.24642 6.70447 0.088195 -0.013299 -0.032762
6.35711 10.08621 8.53439 0.005895 0.102341 -0.113901
8.56692 11.48916 11.30719 -0.049180 0.002217 0.028103
5.68920 12.43163 7.62453 -0.018988 0.041043 -0.081977
7.90858 13.88098 12.11656 -0.026213 0.020756 0.000494
8.96343 13.58658 9.67236 0.029938 0.044143 -0.002293
6.53951 12.70220 10.17269 -0.084732 0.030069 -0.099048
7.82373 11.05260 13.91338 -0.037740 -0.027503 0.060620
5.46048 10.43424 13.08925 0.151641 -0.020509 0.187736
10.59905 0.47578 1.42905 -0.135106 -0.066692 -0.007805
13.55004 2.13003 4.03409 -0.010199 -0.047280 0.074666
12.91806 4.54818 4.79138 0.001845 0.128469 0.012249
13.85310 4.12384 2.29571 -0.171100 -0.028856 0.139645
11.45440 3.34466 2.93136 0.017811 -0.040214 0.077586
10.11859 0.89848 6.24927 0.079190 -0.052374 0.031768
11.11149 0.50056 8.70331 0.033936 0.007661 -0.007050
13.29647 1.73408 11.39770 -0.001532 -0.155237 0.076751
10.34628 2.88592 7.98106 -0.042142 -0.089701 -0.069777
12.96856 4.14987 12.24202 0.035291 -0.087418 0.041746
13.72472 3.65037 9.59437 -0.011099 -0.042062 -0.003297
11.31506 3.21646 10.46118 -0.207456 0.072720 -0.157747
12.48222 1.21326 13.99648 0.007771 -0.001954 0.011949
10.10800 0.62948 13.10971 0.020620 -0.000886 0.025686
11.05311 5.45685 1.33714 0.031028 -0.051017 0.081218
13.43191 7.06741 4.23903 0.001380 0.207033 -0.103019
10.48175 7.77471 0.36253 -0.067269 0.213117 0.110784
12.46655 9.44417 4.80309 -0.053090 -0.023178 -0.020976
11.34103 7.99016 2.90108 0.142944 -0.048154 0.080683
12.50578 6.34058 6.69819 0.101953 -0.005334 -0.079937
10.08582 5.40822 6.30340 -0.060842 -0.058764 -0.019057
11.15029 5.25494 8.75052 -0.046580 0.042155 -0.046396
10.49316 7.61008 7.79568 0.072924 -0.061342 -0.068350
13.05342 9.00001 12.21698 0.135401 0.071058 -0.033227
13.78789 8.96963 9.58644 0.043915 0.024230 -0.137548
11.38235 8.18982 10.30080 -0.193870 0.093244 -0.166582
12.54919 6.34643 13.72794 -0.083849 0.115065 0.055363
10.12045 5.70018 13.14888 0.042468 0.000843 0.027794
10.88107 10.12818 1.30146 -0.022169 0.006546 -0.013095
13.65217 11.77769 4.32134 -0.103421 -0.059121 0.009277
10.66318 12.53606 0.35041 0.073407 0.040172 0.071101
12.86717 14.17043 4.89737 -0.126157 0.043447 -0.020266
13.69920 13.56963 2.34571 -0.053884 -0.055792 0.053538
12.56980 11.27795 6.76276 0.131895 -0.023444 -0.070786
10.24115 10.64272 5.92706 -0.132542 0.038565 -0.151735
10.92882 10.09393 8.49665 0.067909 0.084651 -0.078003
13.40630 11.36651 11.26772 0.003463 -0.017913 0.018477
10.44358 12.53821 7.76638 0.126533 0.052645 -0.024426
13.01908 13.70666 12.18664 0.005084 -0.065628 0.006130
13.74329 13.40867 9.55490 -0.046382 0.066493 -0.027190
11.35580 12.76655 10.30908 -0.012840 0.056156 -0.017846
12.63306 11.04687 13.87859 0.009425 -0.109220 0.056239
10.22792 10.47509 13.07563 0.051147 0.020037 0.000466
4.04430 1.74577 3.81067 -0.100689 0.013791 0.153467
4.03420 6.61608 11.06955 -0.001048 0.085768 -0.011644
0.58040 10.01062 5.95738 0.005604 0.001860 0.060931
7.70656 2.13100 6.90414 0.117316 -0.079943 -0.042414
6.55992 7.67186 3.25784 -0.047811 0.030037 0.022059
8.40499 14.23169 4.38937 -0.066234 0.193302 0.111302
5.53135 10.13187 5.78590 0.014482 0.019958 0.031047
10.36053 3.01935 0.21163 -0.066904 0.011211 -0.031836
12.68476 2.00968 6.78213 -0.057897 -0.032924 0.066239
13.71904 9.24091 2.23783 -0.123992 0.079494 0.012809
13.58438 6.52890 10.96737 -0.023999 0.051763 -0.030875
11.19866 12.59258 3.21101 -0.039724 0.021393 0.025236
3.58180 1.14425 3.01933 -0.052714 -0.003669 -0.039317
3.62745 6.03736 10.23628 -0.046226 -0.036002 -0.017483
0.50145 8.97139 6.29480 -0.048386 0.041789 0.026088
7.56570 3.16622 6.56675 0.029979 -0.026041 -0.146056
6.64804 6.63921 2.88750 0.040437 -0.087560 0.000237
8.17288 0.48963 3.51941 0.035524 0.177309 -0.101253
5.59975 9.07175 6.06699 -0.001267 -0.035141 -0.046348
10.86874 3.57523 13.78918 0.023583 -0.058353 0.057768
12.59124 3.06309 6.47969 -0.092089 0.038598 0.043943
13.84396 10.28420 2.56130 0.059442 0.042905 0.016221
13.12439 5.92562 10.17553 -0.051909 -0.024254 -0.000390
11.26383 11.52389 2.96807 0.002109 -0.133156 -0.062933
5.11638 1.78583 3.58053 0.064899 -0.053723 0.026014
5.11463 6.68179 10.89308 -0.003502 -0.021662 -0.003009
1.16105 9.97718 5.03439 0.028392 0.009220 -0.155743
8.29541 2.19851 7.82569 0.102676 -0.093010 -0.073157
5.88342 7.58981 4.11882 0.124335 0.074635 0.001521
9.49989 14.08913 4.29189 0.058417 0.171342 -0.117091
6.12724 10.24856 4.87481 -0.013831 0.088746 -0.095733
9.28612 3.05686 -0.03421 0.090846 -0.035166 0.003201
13.35538 2.02662 7.64755 0.005714 -0.055060 0.051301
13.07431 9.29219 1.35162 0.047983 -0.022620 -0.011666
0.27971 6.57783 10.74468 -0.020033 -0.048238 0.008227
10.63817 12.59660 4.15685 -0.074251 0.094147 -0.132955
-----------------------------------------------------------------------------------
total drift: 0.093473 0.064168 0.014344
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.3092724603 eV
energy without entropy= -1791.4646512845 energy(sigma->0) = -1791.36106540
d Force = 0.7968400E-01[ 0.292E-01, 0.130E+00] d Energy = 0.7040788E-01 0.928E-02
d Force =-0.1042675E+02[-0.102E+02,-0.106E+02] d Ewald =-0.1042677E+02 0.154E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.070408 1 .order -0.079684 -0.130157 -0.029211
(g-gl).g = 0.349E+00 g.g = 0.362E+00 gl.gl = 0.362E+00
g(Force) = 0.362E+00 g(Stress)= 0.000E+00 ortho =-0.239E-02
gamma = 0.96396
trial = 0.36178
opt step = 0.46646 (harmonic = 0.46646) maximal distance =0.03001396
next E = -1791.322775 (d E = -0.08391)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2052595E-02 (-0.4172618E+00)
number of electron 1151.9999898 magnetization
augmentation part 77.2551553 magnetization
free energy = -0.179130722211E+04 energy without entropy= -0.179146154946E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7916639E-02 (-0.8930120E-02)
number of electron 1151.9999898 magnetization
augmentation part 77.2561395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
0.8610
free energy = -0.179131513875E+04 energy without entropy= -0.179146977767E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.6220970E-03 (-0.1700752E-03)
number of electron 1151.9999898 magnetization
augmentation part 77.2556470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
1.0131 1.7608
free energy = -0.179131451665E+04 energy without entropy= -0.179146869202E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3209579E-03 (-0.1282178E-03)
number of electron 1151.9999898 magnetization
augmentation part 77.2560739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
2.0520 0.9636 0.7672
free energy = -0.179131419569E+04 energy without entropy= -0.179146852709E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1223899E-04 (-0.4274592E-04)
number of electron 1151.9999898 magnetization
augmentation part 77.2558275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
2.1555 0.8510 0.8510 0.6368
free energy = -0.179131420793E+04 energy without entropy= -0.179146834893E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.7070121E-05 (-0.7137912E-05)
number of electron 1151.9999898 magnetization
augmentation part 77.2558275 magnetization
free energy = -0.179131420086E+04 energy without entropy= -0.179146834548E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -86.9539 2 -86.4685 3 -86.7684 4 -86.4879 5 -87.0171
6 -87.0320 7 -87.2694 8 -87.0330 9 -86.6181 10 -87.1539
11 -86.4542 12 -86.9824 13 -87.2810 14 -86.3681 15 -86.9520
16 -86.3744 17 -86.9246 18 -86.6097 19 -86.9707 20 -86.9225
21 -86.6167 22 -86.8444 23 -87.0233 24 -86.9467 25 -87.1248
26 -86.5161 27 -87.0540 28 -86.9802 29 -86.5433 30 -87.0202
31 -87.2035 32 -87.1686 33 -86.9220 34 -87.1268 35 -86.6869
36 -86.6487 37 -87.2768 38 -87.0522 39 -87.0212 40 -86.9976
41 -87.0535 42 -87.0165 43 -87.0656 44 -86.6839 45 -86.6744
46 -86.9692 47 -86.9205 48 -86.9831 49 -86.4696 50 -86.4986
51 -86.4740 52 -86.9073 53 -86.5680 54 -86.9333 55 -87.0665
56 -87.0478 57 -86.9607 58 -87.1979 59 -87.0574 60 -86.6285
61 -87.2113 62 -86.4474 63 -87.0249 64 -86.4475 65 -86.9512
66 -86.4624 67 -86.5506 68 -86.4808 69 -86.9705 70 -86.9077
71 -86.9940 72 -86.9387 73 -72.9125 74 -72.8381 75 -72.9089
76 -72.7639 77 -72.7689 78 -72.8501 79 -72.8061 80 -73.0123
81 -73.0544 82 -73.1345 83 -72.8014 84 -73.1035 85 -73.1281
86 -72.9709 87 -72.9167 88 -72.6184 89 -73.0898 90 -72.7116
91 -72.9435 92 -72.8648 93 -72.8841 94 -73.1683 95 -73.1204
96 -73.1986 97 -73.1251 98 -72.7273 99 -72.7373 100 -72.8967
101 -72.6108 102 -72.6519 103 -72.7408 104 -72.9245 105 -72.9772
106 -72.7608 107 -72.9998 108 -72.9052 109 -72.8826 110 -72.8647
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670 10.1533 0.00000
671 10.1739 0.00000
672 10.1888 0.00000
673 10.1997 0.00000
674 10.2169 0.00000
675 10.2260 0.00000
676 10.2402 0.00000
677 10.2546 0.00000
678 10.2811 0.00000
679 10.2922 0.00000
680 10.3145 0.00000
681 10.3287 0.00000
682 10.3509 0.00000
683 10.3574 0.00000
684 10.3600 0.00000
685 10.3681 0.00000
686 10.3875 0.00000
687 10.4044 0.00000
688 10.4214 0.00000
689 10.4297 0.00000
690 10.4369 0.00000
691 10.4527 0.00000
692 10.4742 0.00000
693 10.4913 0.00000
694 10.5033 0.00000
695 10.5295 0.00000
696 10.5376 0.00000
697 10.5461 0.00000
698 10.5520 0.00000
699 10.5599 0.00000
700 10.5885 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
18.816 26.255 0.000 -0.000 0.001 0.001 -0.001 0.003
26.255 36.640 0.000 -0.000 0.002 0.001 -0.001 0.003
0.000 0.000 4.225 0.000 0.000 7.876 0.000 0.000
-0.000 -0.000 0.000 4.225 0.000 0.000 7.877 0.001
0.001 0.002 0.000 0.000 4.225 0.000 0.001 7.877
0.001 0.001 7.876 0.000 0.000 14.695 0.000 0.000
-0.001 -0.001 0.000 7.877 0.001 0.000 14.696 0.001
0.003 0.003 0.000 0.001 7.877 0.000 0.001 14.695
total augmentation occupancy for first ion, spin component: 1
13.601 -7.226 0.064 0.023 0.146 -0.023 -0.009 -0.057
-7.226 3.971 -0.047 -0.010 -0.101 0.015 0.005 0.036
0.064 -0.047 6.123 0.127 -0.096 -2.019 -0.049 0.038
0.023 -0.010 0.127 6.475 -0.076 -0.049 -2.161 0.023
0.146 -0.101 -0.096 -0.076 6.074 0.037 0.023 -2.002
-0.023 0.015 -2.019 -0.049 0.037 0.686 0.019 -0.014
-0.009 0.005 -0.049 -2.161 0.023 0.019 0.741 -0.008
-0.057 0.036 0.038 0.023 -2.002 -0.014 -0.008 0.680
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14055.64514-14076.61572-12739.52147 104.43228 114.00255 -160.80607
Hartree 8819.81639 8867.93108 8913.19866 35.32464 56.78585 -71.65847
E(xc) -5286.93998 -5286.48314 -5285.41450 0.43836 0.08977 -0.25021
Local -11559.77697-11593.82214-12820.24091 -124.05469 -168.63305 222.79307
n-local -1042.76192 -1054.53385 -985.88912 -1.94884 3.37644 -1.09842
augment 555.20039 557.19390 541.60485 -0.50210 -0.18287 0.72150
Kinetic 21073.14100 21087.46470 20800.52928 -13.59478 -4.41964 14.60528
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 40.2333332 38.3343827 -38.5336726 0.0948676 1.0190446 4.3066811
in kB 21.6780363 20.6548668 -20.7622458 0.0511154 0.5490692 2.3204736
external PRESSURE = 7.1902191 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.216E+01 -.861E+01 0.282E+01 -.101E+01 0.610E+01 -.171E+01 -.129E+01 0.261E+01 -.110E+01 0.286E-03 0.612E-02 0.208E-02
-.883E+00 0.132E+02 0.130E+02 -.476E+00 -.122E+02 -.110E+02 0.135E+01 -.967E+00 -.206E+01 -.938E-04 0.379E-03 -.331E-02
0.289E+01 -.254E+02 -.251E+02 -.172E+01 0.283E+02 0.233E+02 -.120E+01 -.286E+01 0.182E+01 -.305E-02 -.875E-03 -.229E-02
0.181E+02 0.134E+02 0.289E+02 -.204E+02 -.164E+02 -.330E+02 0.226E+01 0.300E+01 0.400E+01 0.234E-03 -.123E-02 -.108E-02
0.188E+02 0.127E+02 0.357E+02 -.209E+02 -.158E+02 -.400E+02 0.197E+01 0.300E+01 0.422E+01 -.941E-03 0.470E-04 -.187E-03
0.870E+01 0.377E+02 -.201E+01 -.909E+01 -.429E+02 0.368E+01 0.339E+00 0.525E+01 -.166E+01 0.269E-03 0.116E-02 -.344E-03
0.627E+01 -.323E+02 0.865E+01 -.688E+01 0.374E+02 -.104E+02 0.645E+00 -.515E+01 0.164E+01 -.253E-03 0.138E-02 -.597E-03
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0.107E+02 -.276E+02 0.289E+02 -.118E+02 0.310E+02 -.331E+02 0.109E+01 -.323E+01 0.417E+01 -.469E-03 -.202E-02 -.237E-02
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-.388E+02 0.677E+01 0.540E+01 0.441E+02 -.659E+01 -.650E+01 -.533E+01 -.235E+00 0.111E+01 -.103E-02 0.183E-03 -.679E-03
0.162E+02 -.944E+01 -.400E+02 -.190E+02 0.943E+01 0.445E+02 0.267E+01 0.999E-01 -.464E+01 -.380E-03 -.376E-03 -.109E-02
-----------------------------------------------------------------------------------------------
-.798E+01 0.135E+02 0.413E+02 0.544E-12 0.103E-11 -.398E-12 0.807E+01 -.135E+02 -.413E+02 -.192E-01 0.207E-03 0.399E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.48131 1.41306 0.07549 -0.121096 0.092949 -0.063287
3.94919 0.82806 5.39429 -0.089411 -0.084874 -0.310344
0.99967 3.90051 1.79822 0.084608 0.158630 -0.025351
3.39675 3.42646 3.59270 0.054412 -0.082332 -0.163016
1.54717 1.38613 7.16839 -0.024113 -0.023436 -0.061681
3.88371 0.90586 12.63870 -0.050290 0.056368 -0.062866
0.88701 3.71765 9.05509 -0.065473 -0.034212 0.250461
3.21622 3.33947 10.98044 -0.073101 0.165622 0.097738
1.49060 6.23816 -0.01079 0.120382 -0.241524 -0.069049
3.83436 5.73169 5.49483 -0.210347 -0.194173 0.054744
0.96676 8.66797 1.68633 0.021737 -0.150275 -0.130752
3.16981 8.08615 3.61924 -0.084765 -0.023318 -0.163820
1.43000 6.20546 7.32704 -0.064166 -0.036471 0.071199
3.85082 5.69733 12.63209 -0.094667 0.108521 -0.089735
0.93868 8.72295 9.10186 -0.071163 -0.296600 0.246041
3.34118 8.27082 10.82951 0.210399 -0.131557 0.023100
1.63362 11.03994 0.00783 0.011646 0.121572 -0.339689
3.80250 10.45498 5.34026 -0.001300 -0.022987 0.078554
0.86880 13.42417 1.87979 0.005983 0.068702 -0.001946
3.22022 12.84816 3.63309 0.141808 0.232234 -0.021625
1.52855 10.94998 7.21312 0.000473 0.130796 0.301038
3.94691 10.62382 12.54442 -0.177002 -0.070688 -0.101438
0.87242 13.35248 8.96510 0.049130 -0.050551 0.105253
3.30570 12.94474 10.74969 0.014811 -0.084051 0.087189
6.23914 1.32420 0.11593 -0.111264 0.103358 -0.112297
8.66747 1.24800 5.56895 0.125101 0.121844 -0.080249
5.76662 3.83504 1.82105 -0.111437 0.058687 0.110086
8.13835 3.62181 3.67747 0.018928 0.128187 -0.295363
6.09150 1.48214 7.37876 -0.121182 -0.226593 -0.158349
8.57730 0.87715 12.63532 -0.069258 0.058563 0.137601
5.53510 3.79794 9.11888 -0.043872 0.192113 0.224104
8.00511 3.40930 10.94529 0.092604 0.014038 0.058808
6.24997 6.20001 0.01275 -0.130487 -0.283481 -0.018214
8.71031 5.87020 5.57433 -0.026502 0.085481 0.141598
5.64469 8.51207 1.88170 0.118923 -0.097433 -0.065057
8.25231 8.11486 3.77505 -0.097557 0.039186 -0.145859
6.23824 6.24792 7.27964 -0.171872 0.147044 0.008105
8.59969 5.82208 12.60511 0.024230 0.006308 -0.032053
5.68942 8.72767 9.07447 -0.110320 -0.261321 0.238686
8.08646 8.17758 10.83826 -0.054550 0.006039 -0.078928
6.27862 10.92253 0.03415 0.122321 0.000658 -0.210139
8.69492 10.58141 5.46116 0.138639 -0.057031 0.318455
5.56124 13.26668 1.81565 -0.174323 0.188497 -0.171122
7.92887 12.76389 3.45881 -0.051384 -0.070121 -0.223097
6.33589 11.00901 7.18236 -0.079663 -0.039093 0.166947
8.67483 10.54646 12.62309 0.008969 -0.024827 -0.061356
5.67115 13.35212 8.96220 -0.149097 -0.263197 0.175540
8.00687 12.92310 10.81046 0.132140 -0.036894 0.045181
10.89641 1.28491 0.02929 -0.048436 -0.038821 -0.012941
13.52755 1.19115 5.37578 0.030871 0.013196 -0.094345
10.50668 3.97891 1.76864 0.007741 -0.006759 -0.135902
12.95192 3.53833 3.51350 0.048709 0.107873 -0.211754
11.05525 1.52042 7.42818 -0.030868 0.028483 -0.090485
13.40581 0.79593 12.72762 0.018361 0.061426 -0.063707
10.45340 3.86846 9.25124 0.062472 0.019754 0.218455
12.86387 3.20494 10.92407 0.155081 0.090648 0.052228
11.05313 6.31268 -0.03772 0.057233 -0.128799 -0.225311
13.43115 5.95653 5.40795 -0.102640 -0.091744 0.235396
10.41089 8.63430 1.74642 -0.078344 -0.033241 -0.267515
12.76608 8.40837 3.57158 0.026695 -0.206576 0.072418
11.05447 6.14554 7.38532 -0.008201 0.143670 0.089937
13.48135 5.66442 12.57711 0.146486 0.031690 -0.126543
10.46458 8.65555 9.04035 -0.011248 -0.237266 0.263862
12.93841 8.22030 10.78234 0.113090 -0.095757 0.089358
11.08087 11.03438 14.33332 0.058237 -0.144607 -0.090200
13.34917 10.65584 5.46213 -0.059796 0.142679 0.122623
10.27379 13.27653 1.75363 -0.017068 0.105967 -0.095641
12.88921 13.07999 3.68695 0.025415 0.153378 -0.079726
11.03478 11.12569 7.25540 -0.009800 0.008938 0.091931
13.52947 10.49841 12.63923 0.063833 -0.241291 -0.183108
10.48271 13.44433 9.11238 -0.008780 -0.151094 0.235042
12.89682 12.83605 10.82100 -0.004149 -0.027316 0.124596
1.44144 0.48565 1.40482 -0.064047 -0.112026 0.087413
1.01046 2.89330 0.52637 0.033672 -0.140488 -0.079221
3.44111 4.22999 5.01924 0.066974 0.129662 0.108528
4.28685 4.16667 2.40915 0.065021 0.002819 0.056645
1.85556 3.36567 3.06713 0.021917 0.026282 0.040633
3.06525 1.40701 6.63586 -0.071026 -0.014927 0.086266
0.68691 0.92701 5.86661 -0.039407 -0.055817 0.032448
1.34108 0.44798 8.47990 -0.042419 0.010403 -0.013478
3.83362 1.89871 11.34822 0.065000 -0.130810 0.063424
1.12373 2.87325 7.69309 0.015290 -0.114261 -0.097232
3.16245 4.24037 12.33148 0.000485 -0.164701 -0.094119
4.11724 4.08009 9.84692 0.077595 -0.083317 -0.181047
1.73990 3.18205 10.33046 -0.013709 0.028997 -0.026054
2.99640 1.45183 13.88079 -0.004743 -0.021536 0.007311
0.56064 0.83965 13.24750 0.049925 -0.040053 0.066205
1.60603 5.31573 1.31465 -0.011711 -0.048108 0.060944
3.67775 6.65152 4.17000 -0.063828 -0.029995 -0.065590
0.83940 7.64522 0.41964 -0.135688 0.423894 0.237423
3.10817 9.02259 4.94615 -0.003516 0.023059 0.056642
4.13648 8.69213 2.46480 -0.141618 0.015848 0.097622
1.70141 7.94625 2.95482 0.131379 0.028030 0.112780
2.96489 6.22126 6.78998 0.036693 -0.076553 -0.030242
0.54586 5.78200 6.02962 -0.008064 -0.067911 -0.034486
1.27842 5.23615 8.63338 -0.027284 0.103882 -0.075229
0.96789 7.66530 7.85624 0.052140 0.011587 -0.028174
3.35603 9.15586 12.18992 0.096340 0.185315 0.147717
4.18100 8.99103 9.60716 0.004017 0.085642 -0.074771
1.78909 8.13200 10.35764 -0.276178 0.103453 -0.190525
2.97713 6.45272 13.76973 -0.071062 0.169159 0.081870
0.59165 5.54114 13.21657 -0.053336 0.042577 0.033397
1.84956 9.95088 1.18466 -0.011093 -0.002678 0.074368
3.67155 11.34124 3.98008 -0.031609 -0.090787 -0.040341
1.01003 12.40099 0.62999 -0.055979 -0.026634 0.018265
3.45957 13.70276 4.99218 0.042017 -0.060748 0.078631
4.01380 13.38110 2.30035 0.015134 -0.114682 0.032974
1.66562 12.91669 3.20315 -0.146647 -0.043441 -0.024470
3.03620 11.13794 6.60887 0.020981 -0.046536 0.071219
1.59644 10.10615 8.61936 0.075237 0.309334 -0.295545
3.90510 11.50029 11.17466 -0.013507 -0.053367 0.038884
0.93380 12.41192 7.64233 0.134334 -0.196595 -0.141735
3.38122 13.85174 12.09487 -0.073333 0.062440 -0.002493
4.15092 13.53737 9.49858 0.075838 0.035545 -0.077998
1.77920 12.83937 10.21810 -0.071166 -0.031628 -0.020060
3.07831 11.34200 13.71129 -0.118823 0.046874 0.151301
0.66974 10.48814 13.19323 0.125627 0.010748 0.045845
6.12597 0.36404 1.42412 -0.049326 -0.036166 0.048782
8.87525 2.38173 4.37505 0.221135 -0.130033 0.180237
5.71364 2.78679 0.58679 0.000571 -0.139273 -0.063886
7.86969 4.66701 4.89412 -0.013331 -0.086282 0.018441
9.03606 4.18787 2.45263 -0.104598 0.026631 0.231121
6.67963 3.24904 3.04607 0.174336 -0.133303 0.064854
5.43884 0.78728 6.05628 0.226145 0.004216 0.172963
6.26917 0.41874 8.59860 0.119928 0.246511 -0.127760
8.52761 1.95082 11.40980 0.002897 -0.055722 0.014768
5.19300 2.72584 7.95804 0.165085 -0.110051 -0.169853
7.99646 4.34835 12.27471 -0.047478 -0.046239 0.009593
8.95425 4.10263 9.81956 0.045329 -0.028346 -0.054856
6.54370 3.25171 10.27011 -0.097197 -0.051485 -0.051780
7.77241 1.40408 13.96772 0.073172 -0.017198 -0.117461
5.39584 0.79987 13.20774 0.019863 -0.013013 0.077392
6.45026 5.20054 1.28448 0.057115 0.054074 -0.010916
9.09933 6.82852 4.32498 0.033476 -0.000420 0.117522
5.59330 7.57180 0.53902 -0.047025 0.168247 0.106259
8.28690 9.05542 5.11673 -0.069989 0.241223 -0.019488
8.93733 8.71924 2.41560 -0.018042 0.000338 0.002768
7.75821 6.48644 6.75793 0.061533 -0.030888 -0.095114
5.37915 5.77847 5.98212 0.083010 0.023337 0.066584
6.15856 5.14989 8.47144 0.068133 -0.050458 0.040673
8.56760 6.67833 11.22599 -0.013403 0.001118 -0.036819
5.64851 7.64677 7.85343 0.027942 -0.071937 -0.029758
8.18960 9.06637 12.18407 0.039837 0.019037 0.025010
8.94355 8.74633 9.59002 0.010363 0.054549 -0.034364
6.54424 8.13869 10.33512 -0.010843 0.088563 -0.130265
7.70990 6.51665 13.76729 0.035249 0.052323 0.022895
5.33823 5.47684 13.26360 0.180143 0.020408 0.185586
6.17854 9.95440 1.33474 0.037259 -0.031702 0.097338
8.44073 11.35396 4.06876 -0.053592 0.154624 -0.025369
5.69728 12.36992 0.47777 0.076817 -0.024747 0.060540
8.67077 12.97128 1.99301 0.184756 0.068417 0.180568
6.34125 12.66500 3.10713 0.070970 -0.034947 0.164543
7.88002 11.24604 6.70593 0.100548 -0.013879 -0.046137
6.35543 10.08501 8.53348 0.033108 0.193203 -0.175936
8.56658 11.48827 11.30818 -0.059472 0.047157 -0.013270
5.68813 12.43248 7.62333 -0.005991 0.000784 -0.097668
7.90688 13.88075 12.11611 -0.026861 0.007882 -0.004455
8.96340 13.58634 9.67305 0.045609 0.043261 -0.013010
6.53970 12.70185 10.17098 -0.062420 0.010830 -0.066911
7.82459 11.05065 13.91333 -0.052119 -0.019507 0.076954
5.46029 10.43475 13.09022 0.161752 -0.020703 0.200160
10.59621 0.47546 1.42897 -0.147148 -0.113367 0.022263
13.54980 2.13206 4.03538 -0.010942 -0.041377 0.065809
12.91747 4.55104 4.79000 0.002262 0.122504 0.015134
13.85430 4.12442 2.29527 -0.165001 -0.029484 0.139600
11.45501 3.34622 2.93032 0.057002 -0.056495 0.110247
10.11867 0.89688 6.25227 0.034753 -0.058056 -0.017057
11.11139 0.50078 8.70532 0.038217 0.029736 -0.021949
13.29545 1.73364 11.39907 0.004005 -0.188177 0.099606
10.34586 2.88624 7.98305 -0.042718 -0.125486 -0.116471
12.96947 4.15005 12.24235 0.019617 -0.142033 0.013570
13.72446 3.64801 9.59393 -0.016096 -0.041557 0.005762
11.31440 3.21683 10.46299 -0.208296 0.081183 -0.177145
12.48162 1.21022 13.99763 -0.004480 -0.000325 0.016924
10.10733 0.62853 13.11006 0.002443 -0.001584 0.019749
11.05388 5.45651 1.33549 0.027945 -0.080692 0.114165
13.43368 7.06960 4.24001 -0.007310 0.222431 -0.118517
10.48111 7.77304 0.36280 -0.076797 0.266990 0.147431
12.46623 9.44485 4.80216 -0.062513 -0.014509 -0.017896
11.34138 7.98935 2.90049 0.180358 -0.045649 0.109867
12.50584 6.33972 6.69933 0.126522 -0.006013 -0.108087
10.08526 5.40818 6.30500 -0.090158 -0.070949 -0.045832
11.14981 5.25541 8.75148 -0.041773 0.040509 -0.052984
10.49367 7.60985 7.79585 0.074232 -0.065962 -0.075562
13.05421 8.99772 12.21647 0.157093 0.132096 0.016091
13.78804 8.96939 9.58690 0.054242 0.020193 -0.143170
11.38247 8.19005 10.30156 -0.220388 0.104591 -0.198360
12.54903 6.34616 13.72621 -0.149641 0.126395 0.094519
10.11890 5.70002 13.14833 0.063033 -0.004762 0.038515
10.88112 10.12742 1.30080 -0.021041 0.027531 -0.015433
13.65156 11.77937 4.32151 -0.101613 -0.062087 0.009568
10.66992 12.53641 0.34928 0.043839 0.073462 0.104006
12.86503 14.17293 4.89701 -0.142065 -0.024640 -0.068341
13.69895 13.56914 2.34572 -0.076134 -0.051560 0.060766
12.56917 11.27646 6.76314 0.157583 -0.028620 -0.101955
10.23988 10.64640 5.92640 -0.142652 0.031775 -0.160354
10.92840 10.09277 8.49557 0.085635 0.167471 -0.116898
13.40628 11.36464 11.26733 0.003248 -0.007597 0.012301
10.44490 12.53885 7.76703 0.115314 0.061208 -0.021573
13.01947 13.70510 12.18684 0.005604 -0.081193 -0.000097
13.74274 13.40774 9.55580 -0.036222 0.073747 -0.044777
11.35563 12.76593 10.31043 -0.028005 0.062052 -0.037238
12.63482 11.04410 13.87808 -0.025653 -0.099464 0.085921
10.22871 10.47511 13.07423 0.083848 0.035652 0.037275
4.04461 1.74503 3.81011 -0.102712 0.029564 0.164906
4.03396 6.61606 11.06957 0.027768 0.083658 -0.012575
0.58107 10.01220 5.95608 -0.029316 -0.045765 0.060558
7.70741 2.12879 6.90309 0.118542 -0.039155 -0.024965
6.56017 7.67148 3.25964 -0.046484 0.028450 0.023073
8.40680 14.23582 4.38168 -0.046981 0.239333 0.142862
5.53168 10.13230 5.78358 0.011028 -0.000841 0.040658
10.36072 3.01899 0.21172 -0.088717 0.004828 -0.025764
12.68545 2.00970 6.78394 -0.079918 -0.016125 0.058365
13.71937 9.24240 2.23732 -0.129566 0.102442 0.017712
13.58384 6.52791 10.96619 -0.013577 0.046760 -0.019217
11.19735 12.59260 3.21090 -0.035952 0.027226 0.030894
3.58127 1.14374 3.01973 -0.056087 -0.010012 -0.052975
3.62520 6.03707 10.23777 -0.044193 -0.035158 -0.029619
0.50151 8.97215 6.29459 -0.043351 0.073578 0.014733
7.56650 3.16507 6.56503 0.034516 -0.059727 -0.131203
6.64569 6.63867 2.88848 0.045719 -0.082113 0.006856
8.17476 0.49563 3.51255 0.040758 0.164794 -0.085723
5.60321 9.07169 6.06425 -0.005858 -0.019273 -0.050859
10.87048 3.57462 13.79020 0.022647 -0.058106 0.054077
12.59299 3.06392 6.48181 -0.093318 0.022650 0.048494
13.84310 10.28669 2.56089 0.056745 0.017845 0.007318
13.12277 5.92436 10.17567 -0.053283 -0.026165 -0.013454
11.26149 11.52390 2.96905 0.006071 -0.143231 -0.059235
5.11660 1.78607 3.57918 0.061474 -0.060923 0.029184
5.11502 6.68131 10.89155 -0.030372 -0.027133 0.001375
1.16177 9.97770 5.03349 0.033211 0.008132 -0.162799
8.29687 2.19670 7.82517 0.088564 -0.093182 -0.096255
5.88286 7.59069 4.12048 0.134119 0.075077 -0.003875
9.50217 14.09510 4.28777 0.057591 0.169337 -0.128467
6.12847 10.25127 4.87362 -0.015066 0.089233 -0.103745
9.28612 3.05532 -0.03664 0.112473 -0.026996 0.012601
13.35751 2.02628 7.64813 0.000612 -0.059100 0.055138
13.07408 9.29270 1.35116 0.055234 -0.022450 -0.005206
0.27899 6.57812 10.74249 -0.021482 -0.056508 0.010650
10.63636 12.59922 4.15634 -0.073687 0.089993 -0.131747
-----------------------------------------------------------------------------------
total drift: 0.069279 0.056311 -0.012928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.3142008616 eV
energy without entropy= -1791.4683454752 energy(sigma->0) = -1791.36558240
d Force = 0.4918100E-02[ 0.138E-02, 0.845E-02] d Energy = 0.4928401E-02-0.103E-04
d Force =-0.2935529E+01[-0.292E+01,-0.295E+01] d Ewald =-0.2935531E+01 0.126E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.3386378E-02 (-0.5278904E+01)
number of electron 1151.9999861 magnetization
augmentation part 77.2557616 magnetization
free energy = -0.179131082155E+04 energy without entropy= -0.179145988260E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1008615E+00 (-0.1170247E+00)
number of electron 1151.9999861 magnetization
augmentation part 77.2676774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8683
0.8683
free energy = -0.179141168310E+04 energy without entropy= -0.179155527064E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.9076359E-02 (-0.3197175E-02)
number of electron 1151.9999861 magnetization
augmentation part 77.2618015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
1.1153 1.1153
free energy = -0.179140260674E+04 energy without entropy= -0.179154354207E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.3261364E-02 (-0.4186539E-02)
number of electron 1151.9999861 magnetization
augmentation part 77.2606481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.0430 0.9751 0.4337
free energy = -0.179139934537E+04 energy without entropy= -0.179153496468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3310300E-02 (-0.2504035E-02)
number of electron 1151.9999861 magnetization
augmentation part 77.2600616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
2.1115 0.8858 0.8858 0.4188
free energy = -0.179139603507E+04 energy without entropy= -0.179152716719E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2064635E-03 (-0.4712156E-03)
number of electron 1151.9999861 magnetization
augmentation part 77.2603760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
2.1604 0.9090 0.9090 0.4916 0.4279
free energy = -0.179139582861E+04 energy without entropy= -0.179152455634E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3175252E-03 (-0.8388193E-04)
number of electron 1151.9999861 magnetization
augmentation part 77.2600222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
2.2188 1.2257 1.2257 0.4247 0.7071 0.7071
free energy = -0.179139551109E+04 energy without entropy= -0.179152271770E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.6134341E-03 (-0.1918327E-04)
number of electron 1151.9999861 magnetization
augmentation part 77.2602052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
2.6082 1.9028 1.0187 0.4272 0.8202 0.8202 0.8031
free energy = -0.179139489765E+04 energy without entropy= -0.179151886184E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5544319E-03 (-0.4835441E-04)
number of electron 1151.9999861 magnetization
augmentation part 77.2602908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
2.8486 1.6559 1.4877 0.4274 0.9271 0.9271 0.7811 0.7811
free energy = -0.179139434322E+04 energy without entropy= -0.179151424861E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1436894E-03 (-0.1125661E-03)
number of electron 1151.9999861 magnetization
augmentation part 77.2601076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
3.1221 2.1117 1.1429 1.1429 0.4272 0.8778 0.8778 0.8270 0.8270
free energy = -0.179139419953E+04 energy without entropy= -0.179151148177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 11) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2014046E-04 (-0.5723564E-04)
number of electron 1151.9999861 magnetization
augmentation part 77.2604267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
3.3860 2.0806 1.1815 1.1815 0.4273 0.7381 0.7224 0.7224 0.8193 0.8193
free energy = -0.179139421967E+04 energy without entropy= -0.179151095516E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 12) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1790161E-04 (-0.1664049E-05)
number of electron 1151.9999861 magnetization
augmentation part 77.2604086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
3.4478 2.3601 1.2916 1.2916 1.4815 1.2655 0.4273 0.7717 0.7717 0.8182
0.8182
free energy = -0.179139420177E+04 energy without entropy= -0.179151062372E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 13) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2492941E-04 (-0.9832416E-05)
number of electron 1151.9999861 magnetization
augmentation part 77.2603130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
4.9394 2.5894 1.1783 1.1783 1.4360 1.4360 0.4273 0.7638 0.7638 0.8917
0.8917 0.6859
free energy = -0.179139417684E+04 energy without entropy= -0.179151029834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 14) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.6452305E-05 (-0.1084451E-05)
number of electron 1151.9999861 magnetization
augmentation part 77.2603130 magnetization
free energy = -0.179139417039E+04 energy without entropy= -0.179150989211E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -87.0958 7 -87.3022 8 -87.0846 9 -86.7386 10 -87.1561
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21 -86.5198 22 -86.8703 23 -87.0253 24 -87.0004 25 -87.2066
26 -86.4703 27 -87.1831 28 -86.9881 29 -86.4658 30 -87.0129
31 -87.1459 32 -87.1709 33 -86.9547 34 -87.0667 35 -86.6628
36 -86.6331 37 -87.2337 38 -87.0551 39 -86.9964 40 -86.9612
41 -87.0267 42 -86.9385 43 -87.1276 44 -86.6544 45 -86.6297
46 -86.9766 47 -86.8851 48 -87.0072 49 -86.4470 50 -86.4747
51 -86.4697 52 -86.9345 53 -86.5076 54 -86.9478 55 -87.0176
56 -87.0799 57 -86.9536 58 -87.1759 59 -87.0161 60 -86.5316
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101 -72.7405 102 -72.7069 103 -72.7006 104 -72.8992 105 -73.0019
106 -72.9036 107 -73.1049 108 -72.9266 109 -72.8319 110 -72.7510
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131 -73.0772 132 -73.0774 133 -73.0967 134 -72.8057 135 -72.8498
136 -72.9247 137 -72.9993 138 -73.1088 139 -73.1013 140 -73.2440
141 -72.9966 142 -73.1187 143 -72.9163 144 -72.9352 145 -73.0319
146 -72.9945 147 -72.8698 148 -72.9356 149 -73.0817 150 -73.0032
151 -72.6373 152 -73.0901 153 -72.9240 154 -72.9099 155 -72.9855
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161 -72.9071 162 -72.6908 163 -72.7855 164 -73.0624 165 -72.9139
166 -72.8029 167 -72.7778 168 -72.8504 169 -72.9396 170 -72.8567
171 -72.8454 172 -73.1988 173 -73.0029 174 -72.8011 175 -72.6255
176 -72.7026 177 -72.9916 178 -72.9654 179 -72.6868 180 -72.7795
181 -73.1299 182 -73.1206 183 -73.1502 184 -73.0275 185 -72.7481
186 -72.6571 187 -72.8566 188 -72.8337 189 -73.0569 190 -73.0989
191 -72.6607 192 -72.7598 193 -72.7276 194 -72.8560 195 -72.8214
196 -72.9715 197 -73.0082 198 -72.8273 199 -72.9117 200 -72.8391
201 -72.9414 202 -72.8870 203 -72.9332 204 -72.9438 205 -50.1957
206 -49.8981 207 -50.0974 208 -50.2702 209 -50.2867 210 -50.4229
211 -50.3674 212 -49.9993 213 -50.2072 214 -50.1105 215 -49.9340
216 -50.2236 217 -34.4547 218 -34.3028 219 -34.3282 220 -34.4402
221 -34.4975 222 -34.6653 223 -34.6044 224 -34.2263 225 -34.4224
226 -34.3608 227 -34.2483 228 -34.4200 229 -34.4896 230 -34.2722
231 -34.4602 232 -34.4224 233 -34.5084 234 -34.8748 235 -34.6860
236 -34.2598 237 -34.5385 238 -34.4247 239 -34.2542 240 -34.5899
E-fermi : 1.0465 XC(G=0): -8.8740 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14053.81785-14092.65797-12719.59211 105.56383 111.58801 -163.49384
Hartree 8825.76721 8857.72930 8922.05110 33.06885 55.19106 -73.50340
E(xc) -5286.96384 -5286.58961 -5285.57625 0.41687 0.09306 -0.25086
Local -11567.97179-11568.39414-12848.17039 -122.27635 -164.78796 227.27683
n-local -1043.58411 -1054.34147 -984.38556 -1.44532 3.23349 -1.10894
augment 555.26431 557.23021 541.57713 -0.55183 -0.17278 0.73494
Kinetic 21073.22355 21087.99633 20800.82511 -14.43377 -4.21194 14.63692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 39.1170452 38.1722042 -36.0714094 0.3422850 0.9329482 4.2916532
in kB 21.0765715 20.5674838 -19.4355590 0.1844258 0.5026798 2.3123765
external PRESSURE = 7.4028321 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.900E+01 0.134E+02 0.446E+02 0.342E-11 0.124E-12 0.298E-12 0.907E+01 -.134E+02 -.447E+02 -.724E-02 -.217E-02 -.410E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47956 1.41403 0.07707 -0.078125 -0.146157 -0.127503
3.94741 0.82281 5.38844 0.047017 0.061782 0.251907
1.00614 3.90392 1.79699 -0.184962 0.070758 0.012418
3.40111 3.42587 3.58874 -0.052579 0.069927 0.202811
1.54423 1.38378 7.16628 -0.023803 -0.059289 -0.061677
3.88031 0.90391 12.63810 0.022252 0.087042 -0.159957
0.88621 3.71558 9.06104 -0.044917 -0.054542 -0.072356
3.21390 3.34234 10.98386 0.049806 0.095084 -0.132590
1.49091 6.23803 -0.00998 -0.147208 0.186961 -0.239941
3.83135 5.72678 5.49706 -0.019119 0.044484 0.070420
0.96963 8.67223 1.68221 -0.146294 0.014705 0.185188
3.16971 8.08418 3.61781 -0.087146 -0.001641 -0.074446
1.42848 6.20113 7.32831 -0.110706 0.220202 0.047871
3.84489 5.69934 12.63281 0.157626 0.149406 -0.144403
0.93935 8.71972 9.10319 -0.115394 0.095106 0.018554
3.34573 8.27097 10.83137 -0.058200 -0.057895 -0.106399
1.63372 11.04590 0.00375 0.035938 -0.069202 -0.067278
3.80111 10.44978 5.33814 0.003269 0.008422 0.069017
0.86708 13.42731 1.88267 -0.087887 -0.130230 0.002301
3.22190 12.85146 3.63114 -0.054740 -0.175223 0.022968
1.52941 10.95259 7.21010 0.000146 -0.015110 0.263271
3.94314 10.62462 12.54692 0.099365 -0.144970 0.027786
0.87021 13.35041 8.96833 0.006674 -0.060476 -0.215408
3.30480 12.94121 10.74880 0.037526 -0.113658 -0.084894
6.23365 1.32304 0.11482 0.098369 0.069361 -0.133868
8.67365 1.25163 5.56324 0.189509 0.058968 0.064094
5.76858 3.83214 1.82526 0.216709 0.060830 0.018737
8.14214 3.62866 3.67863 0.130998 0.081107 0.127435
6.09342 1.47646 7.37396 0.020067 -0.055106 0.097340
8.57203 0.87463 12.63881 0.142902 0.008790 -0.023452
5.53524 3.79863 9.12243 -0.006647 -0.022573 -0.061719
8.00595 3.40899 10.95100 -0.021730 -0.034744 -0.185283
6.24625 6.19235 0.01599 0.016787 0.134610 -0.057584
8.70770 5.87312 5.57932 0.006578 0.025381 0.158907
5.64983 8.50972 1.88514 -0.027960 0.017071 0.056150
8.25454 8.11420 3.77538 -0.040288 0.019118 0.013877
6.23489 6.24831 7.27977 -0.051845 0.063669 0.121884
8.59597 5.81968 12.60474 0.041301 0.164478 -0.109184
5.68816 8.72539 9.07555 -0.080400 -0.141015 0.137550
8.08825 8.17604 10.83635 -0.081024 0.039662 -0.105838
6.28329 10.92103 0.03512 0.112034 -0.143468 -0.054129
8.69251 10.58501 5.46561 0.020499 0.049966 0.134935
5.55994 13.27119 1.81834 -0.041735 -0.104008 -0.245235
7.92992 12.76976 3.45240 0.114976 -0.076341 -0.063390
6.33047 11.00824 7.17900 -0.005483 0.039717 0.140564
8.67771 10.54598 12.62147 -0.020349 -0.222104 0.047601
5.66815 13.34502 8.96444 0.047585 0.103531 -0.191203
8.00915 12.91987 10.81008 -0.041026 0.037565 0.004177
10.89150 1.28019 0.03180 -0.009407 0.024860 -0.074329
13.52343 1.19340 5.37389 0.039434 0.042856 0.104067
10.50701 3.97972 1.76851 -0.046752 -0.009219 -0.173876
12.95567 3.54662 3.50897 -0.146350 -0.044207 0.145695
11.05220 1.52200 7.43056 0.103599 -0.038493 0.077029
13.40499 0.78980 12.73015 -0.112600 0.024418 -0.017890
10.45421 3.86969 9.25528 -0.020355 0.031638 0.056227
12.86645 3.20260 10.92665 -0.105615 0.026244 0.016444
11.04974 6.30780 -0.04305 0.079346 0.109599 -0.031710
13.43038 5.96055 5.41084 -0.036821 0.102998 0.059594
10.41141 8.63431 1.74486 0.014989 -0.135311 -0.056966
12.76831 8.40836 3.57259 -0.011317 0.013209 -0.084344
11.05440 6.14626 7.38706 0.005428 0.030209 0.016826
13.48178 5.66138 12.57559 -0.001088 0.210111 -0.266654
10.46736 8.65464 9.04137 -0.147681 -0.158184 0.108379
12.93988 8.21743 10.78498 0.075475 -0.126899 -0.236511
11.08622 11.03034 14.33079 0.076196 -0.084133 -0.055174
13.34855 10.65884 5.45930 -0.046350 0.015082 0.140679
10.27356 13.27054 1.74999 0.133172 0.101166 -0.080589
12.88414 13.08274 3.68403 -0.025823 0.099913 0.091816
11.03232 11.12908 7.25556 0.093744 -0.070613 -0.095297
13.53446 10.49139 12.63559 0.025384 -0.166133 -0.070362
10.48337 13.44239 9.11803 0.054679 0.013747 0.093505
12.89724 12.83064 10.82313 -0.048447 -0.038268 0.068343
1.43863 0.48492 1.40940 0.003299 0.109005 -0.053353
1.01444 2.89231 0.52647 0.012544 0.035250 0.013337
3.44975 4.22798 5.02215 0.007353 -0.165496 -0.127954
4.29398 4.16716 2.41321 -0.025708 0.006750 0.048888
1.85864 3.37144 3.06769 0.065541 0.009131 0.026796
3.06235 1.40123 6.63586 0.079176 -0.076350 -0.103693
0.68404 0.92685 5.86524 -0.072592 -0.067623 -0.036894
1.33503 0.44690 8.47570 -0.057973 -0.094872 0.090590
3.83454 1.90142 11.35054 0.031536 -0.105988 0.093278
1.12830 2.86865 7.69316 -0.033784 0.110776 0.108468
3.15835 4.24375 12.32989 -0.019982 -0.121680 0.030893
4.11657 4.07652 9.84185 -0.147130 -0.093187 0.012961
1.73642 3.18437 10.33626 0.035618 0.016579 0.037771
2.99646 1.44950 13.88015 -0.125354 -0.002532 0.110795
0.55922 0.83607 13.24895 0.151656 -0.002897 0.150468
1.60987 5.31727 1.31048 0.032462 -0.102268 0.176007
3.66942 6.64647 4.16950 -0.042396 -0.100437 -0.016168
0.83022 7.65229 0.42328 0.034857 -0.087045 -0.036912
3.10815 9.01776 4.94688 0.002489 0.002530 0.065018
4.13672 8.69221 2.46821 0.023412 0.009549 0.009433
1.70284 7.95128 2.95476 0.043054 0.004660 0.012530
2.96409 6.21082 6.79293 0.015167 -0.068209 0.006079
0.54644 5.78669 6.02705 0.018883 -0.098641 -0.025508
1.27069 5.23696 8.63258 -0.044887 -0.065767 0.045401
0.96844 7.66783 7.85715 0.118381 -0.239326 -0.172308
3.35780 9.15622 12.19310 0.066934 0.119561 0.129961
4.18146 8.99351 9.60820 -0.026148 0.070350 -0.026033
1.78464 8.13586 10.35484 0.140191 0.022613 0.115563
2.97604 6.46211 13.76910 -0.123823 0.130846 0.122725
0.58776 5.54340 13.21594 0.187905 0.060327 0.214234
1.85284 9.95164 1.18300 0.035500 0.161077 -0.085588
3.66588 11.33633 3.97594 -0.068272 0.092126 -0.052641
1.00845 12.39931 0.63549 -0.065037 0.069503 0.022708
3.46475 13.69883 4.99281 0.034956 -0.067848 0.022474
4.01306 13.37608 2.29999 0.009960 -0.014856 -0.045667
1.66186 12.92192 3.20612 0.034254 -0.023918 0.048948
3.03715 11.13554 6.60677 0.088057 -0.023033 0.024153
1.59859 10.10843 8.61174 -0.008461 0.060897 -0.115720
3.90273 11.49557 11.17776 -0.037404 0.090150 -0.061189
0.93470 12.40907 7.63861 0.071341 0.073820 0.049915
3.37883 13.85371 12.08720 -0.074460 0.064425 0.073890
4.15081 13.53169 9.49244 -0.141786 -0.001678 0.110153
1.77741 12.83907 10.21590 0.038945 -0.068170 0.102903
3.07886 11.34705 13.71242 -0.094638 0.090727 0.136784
0.67441 10.48949 13.19351 0.050923 -0.014781 -0.072263
6.12297 0.36410 1.42492 -0.034532 0.072205 -0.002324
8.89262 2.39978 4.39404 0.159982 0.060233 -0.056165
5.70936 2.78293 0.59037 -0.027577 -0.050125 -0.009242
7.86035 4.67709 4.89527 -0.021962 -0.202698 -0.099239
9.03969 4.19623 2.46309 0.017391 0.059523 0.047034
6.68875 3.24468 3.04852 -0.027594 -0.142308 -0.072982
5.44112 0.78803 6.05681 -0.076822 -0.104703 -0.163811
6.27265 0.41937 8.59873 -0.006321 -0.041678 -0.057401
8.52653 1.94919 11.41273 -0.010696 -0.035862 0.033588
5.20001 2.72289 7.95539 0.155881 -0.004142 -0.078232
7.99151 4.34882 12.27790 -0.071913 -0.106554 0.019891
8.95517 4.10364 9.82220 -0.064528 -0.052096 0.047311
6.54043 3.24888 10.27026 0.126432 -0.040448 0.129410
7.77205 1.40307 13.96594 -0.193528 0.024895 0.087171
5.39273 0.79752 13.20859 -0.013833 -0.031721 0.053302
6.45641 5.19751 1.28324 -0.008018 -0.157598 0.162312
9.10372 6.82850 4.33300 -0.004783 0.158071 0.016406
5.59251 7.57135 0.54696 0.021065 -0.111456 -0.060661
8.28861 9.06287 5.11534 -0.101710 0.051933 -0.118793
8.93814 8.71496 2.41611 -0.009620 0.026917 -0.019291
7.75706 6.48722 6.76194 0.004535 0.012550 -0.039840
5.38012 5.78239 5.98354 -0.102068 -0.015021 -0.075663
6.15714 5.14592 8.47088 0.095645 0.073849 -0.014488
8.56595 6.67814 11.22388 0.007642 -0.133737 0.039080
5.64427 7.64223 7.85702 0.002877 0.000118 -0.004214
8.19462 9.06166 12.18200 0.066923 0.166377 0.109235
8.94307 8.74783 9.58952 0.089289 0.052268 -0.099894
6.54522 8.14064 10.33414 -0.004883 0.068146 -0.094055
7.70620 6.51683 13.76411 -0.081940 0.026702 0.098464
5.33529 5.47538 13.26980 -0.061920 -0.045417 0.053992
6.18421 9.95066 1.33760 0.050577 0.026371 0.057185
8.43099 11.36278 4.07420 -0.044800 0.127385 0.034172
5.70432 12.36406 0.48247 0.007087 0.224755 0.237402
8.67771 12.95093 1.98883 0.040668 0.106811 0.084457
6.34331 12.68036 3.11532 -0.130257 -0.011062 0.030195
7.87945 11.24453 6.70983 -0.014906 0.018571 0.046174
6.35060 10.08467 8.52729 -0.004863 0.085370 -0.082272
8.56436 11.48623 11.31117 -0.059990 0.104407 -0.110803
5.68454 12.43525 7.61762 0.005003 -0.052948 -0.086368
7.90085 13.88014 12.11455 -0.028448 -0.025928 -0.012672
8.96416 13.58638 9.67506 0.019186 0.010156 0.009256
6.53915 12.70091 10.16420 0.163064 -0.093965 0.178935
7.82641 11.04398 13.91458 0.072464 -0.001870 0.017980
5.46266 10.43603 13.09709 -0.104708 -0.037203 0.011222
10.58427 0.47232 1.42910 -0.149017 -0.104847 0.051093
13.54882 2.13788 4.04080 -0.017290 0.128296 -0.091606
12.91560 4.56258 4.78579 -0.003541 -0.027975 -0.100152
13.85513 4.12577 2.29644 0.204454 0.046674 -0.138316
11.45805 3.35026 2.92897 0.086746 -0.074519 0.106615
10.11957 0.89060 6.26170 -0.109017 -0.094844 -0.194811
11.11177 0.50204 8.71145 0.009155 -0.008626 -0.032578
13.29222 1.72875 11.40538 -0.008434 -0.086145 0.013726
10.34370 2.88497 7.98736 -0.050664 -0.045235 -0.083130
12.97278 4.14801 12.24367 0.004214 -0.232757 0.019444
13.72330 3.63961 9.59262 -0.047280 -0.042370 0.043684
11.30842 3.21952 10.46560 0.155657 0.014522 0.022608
12.47961 1.20034 14.00168 -0.011258 -0.001619 0.014575
10.10521 0.62539 13.11158 -0.096196 -0.017317 -0.020395
11.05688 5.45393 1.33222 0.027112 -0.049767 0.088312
13.43927 7.08080 4.24102 0.070376 -0.100387 0.101157
10.47761 7.77254 0.36642 -0.017981 0.040534 -0.028011
12.46403 9.44680 4.79880 -0.047551 0.063392 0.048125
11.34583 7.98589 2.90061 0.043796 0.004986 -0.012155
12.50837 6.33682 6.70103 0.022709 0.016248 -0.021705
10.08178 5.40674 6.30932 -0.044715 -0.060940 -0.019277
11.14750 5.25770 8.75360 -0.018106 0.010570 -0.035691
10.49669 7.60788 7.79501 0.030861 0.078389 -0.005759
13.05965 8.99272 12.21512 0.158785 0.140369 0.107924
13.78955 8.96897 9.58574 -0.049722 -0.003309 -0.042550
11.37879 8.19272 10.30039 0.012757 0.072292 -0.019139
12.54577 6.34765 13.72236 -0.112546 0.082433 0.051618
10.11503 5.69942 13.14727 0.024624 -0.050891 -0.024163
10.88089 10.12547 1.29837 -0.034427 0.088841 -0.025225
13.64772 11.78368 4.32224 -0.096389 0.031528 -0.042306
10.69259 12.53890 0.34754 -0.006341 0.014751 0.093908
12.85546 14.18059 4.89457 -0.147646 -0.140622 -0.170840
13.69674 13.56660 2.34686 -0.039144 0.017975 -0.028548
12.57006 11.27107 6.76247 0.039858 0.012366 -0.040659
10.23313 10.65892 5.92130 0.130949 0.059546 0.000832
10.92859 10.09210 8.48992 0.040372 0.093869 -0.051779
13.40628 11.35844 11.26628 0.008615 0.017081 -0.008601
10.45134 12.54207 7.76874 0.070153 0.110742 0.026718
13.02084 13.69851 12.18746 0.036493 -0.038679 0.059849
13.74029 13.40612 9.55789 -0.013297 0.057731 -0.046482
11.35453 12.76506 10.31413 0.027447 0.008382 0.034821
12.64006 11.03325 13.87802 0.018557 -0.118784 0.030875
10.23281 10.47583 13.07038 0.055545 0.054085 0.039213
4.04369 1.74318 3.81134 0.012998 0.010368 -0.086773
4.03367 6.61756 11.06942 0.033930 -0.006058 0.022610
0.58274 10.01648 5.95298 -0.037071 -0.093626 -0.055899
7.71236 2.12092 6.89922 0.031225 0.089848 -0.010920
6.56014 7.67075 3.26590 -0.004244 -0.064904 -0.054035
8.41183 14.25363 4.35935 0.030650 0.247759 0.046323
5.53294 10.13370 5.77677 0.032712 -0.046605 0.008932
10.35969 3.01792 0.21152 -0.039360 -0.071889 0.060481
12.68621 2.00944 6.79087 -0.062061 0.051560 -0.028399
13.71803 9.24912 2.23600 -0.003908 0.068798 0.052862
13.58183 6.52556 10.96202 -0.039720 -0.000692 0.103825
11.19244 12.59316 3.21110 0.016366 -0.021413 -0.064810
3.57849 1.14192 3.02003 -0.035415 0.014141 -0.046100
3.61708 6.03547 10.24209 -0.020021 -0.014924 -0.012262
0.50088 8.97599 6.29418 -0.029254 0.112570 -0.004204
7.56973 3.16023 6.55702 0.051922 -0.174908 -0.067227
6.63890 6.63538 2.89179 0.058219 0.001906 0.062607
8.18163 0.51812 3.48871 0.052269 0.090019 0.011215
5.61435 9.07113 6.05442 -0.019680 0.034903 -0.067859
10.87655 3.57156 13.79451 0.023948 -0.041536 0.030746
12.59694 3.06702 6.48960 -0.092536 -0.050591 0.070826
13.84135 10.29507 2.55968 0.044431 -0.037331 -0.013715
13.11652 5.91976 10.17591 -0.046847 -0.013389 -0.022907
11.25401 11.52129 2.97114 0.013179 -0.065661 -0.017391
5.11845 1.78573 3.57536 -0.035939 -0.091261 0.067652
5.11571 6.67927 10.88661 -0.074657 -0.036909 0.019564
1.16471 9.97954 5.02758 -0.029138 0.006351 -0.075512
8.30325 2.18909 7.82170 0.056484 -0.087395 -0.135317
5.88351 7.59491 4.12581 0.110713 0.070233 0.031164
9.51065 14.11760 4.27203 -0.008581 0.161261 -0.146347
6.13219 10.26172 4.86784 -0.051411 0.084228 -0.066717
9.28817 3.04984 -0.04432 0.075571 -0.000195 0.012190
13.36443 2.02407 7.65102 -0.038019 -0.073592 0.042219
13.07435 9.29395 1.34956 0.037434 -0.011683 -0.016408
0.27622 6.57803 10.73559 -0.025744 -0.064357 0.005062
10.62911 12.60940 4.15226 -0.096372 0.071337 -0.068625
-----------------------------------------------------------------------------------
total drift: 0.063756 0.046479 -0.011832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.3941703880 eV
energy without entropy= -1791.5098921136 energy(sigma->0) = -1791.43274430
d Force = 0.7915428E-01[ 0.118E-01, 0.147E+00] d Energy = 0.7996953E-01-0.815E-03
d Force =-0.5713881E+01[-0.558E+01,-0.585E+01] d Ewald =-0.5714157E+01 0.276E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.079970 1 .order -0.079154 -0.146554 -0.011755
(g-gl).g = 0.321E+00 g.g = 0.371E+00 gl.gl = 0.362E+00
g(Force) = 0.371E+00 g(Stress)= 0.000E+00 ortho = 0.132E-01
gamma = 0.88781
trial = 0.38271
opt step = 0.41482 (harmonic = 0.41609) maximal distance =0.02457422
next E = -1791.394664 (d E = -0.08046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1027090E-03 (-0.3712841E-01)
number of electron 1151.9999860 magnetization
augmentation part 77.2603268 magnetization
free energy = -0.179139407413E+04 energy without entropy= -0.179150892592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.7006717E-03 (-0.8181520E-03)
number of electron 1151.9999860 magnetization
augmentation part 77.2606345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
0.8648
free energy = -0.179139477480E+04 energy without entropy= -0.179150901586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.6967994E-04 (-0.2107149E-04)
number of electron 1151.9999860 magnetization
augmentation part 77.2606334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
1.0591 1.3497
free energy = -0.179139470512E+04 energy without entropy= -0.179150856947E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3320149E-04 (-0.1759212E-04)
number of electron 1151.9999860 magnetization
augmentation part 77.2607203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
2.0061 0.9825 0.4594
free energy = -0.179139467192E+04 energy without entropy= -0.179150793948E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2232201E-04 (-0.1382474E-04)
number of electron 1151.9999860 magnetization
augmentation part 77.2607912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
2.1030 0.8812 0.8812 0.4114
free energy = -0.179139464960E+04 energy without entropy= -0.179150756503E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.4399262E-05 (-0.3023008E-05)
number of electron 1151.9999860 magnetization
augmentation part 77.2607912 magnetization
free energy = -0.179139464520E+04 energy without entropy= -0.179150731766E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.0634 2 -86.5787 3 -86.9398 4 -86.6604 5 -86.9806
6 -87.0999 7 -87.3054 8 -87.0906 9 -86.7459 10 -87.1556
11 -86.3966 12 -86.9320 13 -87.2700 14 -86.4654 15 -86.8607
16 -86.4038 17 -86.9336 18 -86.5683 19 -86.9962 20 -86.9899
21 -86.5119 22 -86.8748 23 -87.0256 24 -87.0055 25 -87.2116
26 -86.4658 27 -87.1904 28 -86.9882 29 -86.4583 30 -87.0130
31 -87.1428 32 -87.1726 33 -86.9584 34 -87.0625 35 -86.6614
36 -86.6325 37 -87.2323 38 -87.0569 39 -87.0000 40 -86.9606
41 -87.0248 42 -86.9323 43 -87.1308 44 -86.6512 45 -86.6276
46 -86.9780 47 -86.8826 48 -87.0098 49 -86.4464 50 -86.4717
51 -86.4703 52 -86.9343 53 -86.5027 54 -86.9480 55 -87.0143
56 -87.0827 57 -86.9540 58 -87.1737 59 -87.0132 60 -86.5232
61 -87.1738 62 -86.4304 63 -86.9929 64 -86.4083 65 -86.9380
66 -86.3840 67 -86.5195 68 -86.4614 69 -86.9305 70 -86.9147
71 -86.9625 72 -86.9397 73 -73.0040 74 -72.9965 75 -72.9685
76 -72.9888 77 -72.9364 78 -72.8462 79 -72.7861 80 -72.9910
81 -73.0935 82 -73.1097 83 -72.9131 84 -73.1034 85 -73.1889
86 -73.0682 87 -72.9779 88 -72.8315 89 -73.0721 90 -72.7470
91 -72.8936 92 -72.8228 93 -72.8402 94 -73.1692 95 -73.1094
96 -73.2155 97 -73.0585 98 -72.7606 99 -72.7215 100 -72.8712
101 -72.7514 102 -72.7109 103 -72.6962 104 -72.8957 105 -73.0026
106 -72.9109 107 -73.1121 108 -72.9266 109 -72.8270 110 -72.7424
111 -72.8684 112 -72.8256 113 -73.0207 114 -72.9461 115 -72.9708
116 -72.8583 117 -72.8842 118 -73.1857 119 -72.7713 120 -73.1482
121 -73.0404 122 -72.8696 123 -73.1819 124 -72.8142 125 -72.8155
126 -73.0424 127 -72.9163 128 -73.1067 129 -73.0485 130 -73.1343
131 -73.0811 132 -73.0832 133 -73.1049 134 -72.8021 135 -72.8511
136 -72.9209 137 -72.9976 138 -73.1063 139 -73.1001 140 -73.2416
141 -72.9968 142 -73.1204 143 -72.9155 144 -72.9336 145 -73.0351
146 -72.9954 147 -72.8794 148 -72.9334 149 -73.0756 150 -73.0041
151 -72.6380 152 -73.0913 153 -72.9194 154 -72.9100 155 -72.9897
156 -72.8869 157 -72.9365 158 -72.9787 159 -72.9461 160 -72.9428
161 -72.9075 162 -72.6898 163 -72.7849 164 -73.0610 165 -72.9197
166 -72.8024 167 -72.7727 168 -72.8429 169 -72.9402 170 -72.8516
171 -72.8460 172 -73.2012 173 -73.0007 174 -72.7996 175 -72.6238
176 -72.7020 177 -72.9870 178 -72.9620 179 -72.6780 180 -72.7716
181 -73.1286 182 -73.1160 183 -73.1472 184 -73.0254 185 -72.7501
186 -72.6492 187 -72.8552 188 -72.8325 189 -73.0599 190 -73.0970
191 -72.6555 192 -72.7579 193 -72.7254 194 -72.8564 195 -72.8148
196 -72.9670 197 -73.0052 198 -72.8278 199 -72.9093 200 -72.8391
201 -72.9410 202 -72.8864 203 -72.9307 204 -72.9443 205 -50.2058
206 -49.9150 207 -50.0896 208 -50.2623 209 -50.2869 210 -50.4221
211 -50.3650 212 -49.9997 213 -50.2033 214 -50.1022 215 -49.9296
216 -50.2191 217 -34.4604 218 -34.3137 219 -34.3212 220 -34.4325
221 -34.4965 222 -34.6603 223 -34.6021 224 -34.2277 225 -34.4173
226 -34.3526 227 -34.2463 228 -34.4153 229 -34.4936 230 -34.2829
231 -34.4519 232 -34.4163 233 -34.5090 234 -34.8715 235 -34.6826
236 -34.2616 237 -34.5343 238 -34.4187 239 -34.2531 240 -34.5878
E-fermi : 1.0525 XC(G=0): -8.8740 alpha+bet : -9.7590
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7614 2.00000
2 -18.6084 2.00000
3 -18.5781 2.00000
4 -18.5314 2.00000
5 -18.5252 2.00000
6 -18.4703 2.00000
7 -18.4489 2.00000
8 -18.4164 2.00000
9 -18.3904 2.00000
10 -18.3716 2.00000
11 -18.3481 2.00000
12 -18.3337 2.00000
13 -18.3216 2.00000
14 -18.2864 2.00000
15 -18.2519 2.00000
16 -18.2384 2.00000
17 -18.2304 2.00000
18 -18.1774 2.00000
19 -18.1608 2.00000
20 -18.1060 2.00000
21 -18.0920 2.00000
22 -18.0832 2.00000
23 -18.0592 2.00000
24 -18.0423 2.00000
25 -18.0082 2.00000
26 -18.0025 2.00000
27 -17.9780 2.00000
28 -17.8836 2.00000
29 -17.8680 2.00000
30 -17.8452 2.00000
31 -17.8220 2.00000
32 -17.8102 2.00000
33 -17.7985 2.00000
34 -17.7550 2.00000
35 -17.7398 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1537.19956 1537.19956 1537.19956
Ewald -14053.65989-14094.00370-12717.93683 105.66893 111.38955 -163.71633
Hartree 8826.25255 8856.82252 8922.83194 32.89286 55.06015 -73.66607
E(xc) -5286.96460 -5286.59702 -5285.58818 0.41508 0.09321 -0.25114
Local -11568.68046-11566.15524-12850.53533 -122.15722 -164.49259 227.66958
n-local -1043.66033 -1054.32163 -984.25677 -1.40433 3.23758 -1.09571
augment 555.27291 557.23192 541.57741 -0.55565 -0.17193 0.73441
Kinetic 21073.28244 21087.98344 20800.87023 -14.50057 -4.18386 14.62121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 39.0421821 38.1598625 -35.8379686 0.3591052 0.9321093 4.2959354
in kB 21.0362347 20.5608339 -19.3097792 0.1934887 0.5022278 2.3146837
external PRESSURE = 7.4290964 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2973.56
direct lattice vectors reciprocal lattice vectors
14.380000000 0.000000000 0.000000000 0.069541029 0.000000000 0.000000000
0.000000000 14.380000000 0.000000000 0.000000000 0.069541029 0.000000000
0.000000000 0.000000000 14.380000000 0.000000000 0.000000000 0.069541029
length of vectors
14.380000000 14.380000000 14.380000000 0.069541029 0.069541029 0.069541029
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.435E+02 0.269E+00 -.315E+01 0.486E+02 -.762E+00 0.269E+01 -.514E+01 0.653E+00 0.313E+00 0.549E-04 0.272E-03 -.851E-03
-.153E+02 -.629E+01 0.382E+02 0.182E+02 0.697E+01 -.428E+02 -.293E+01 -.592E+00 0.453E+01 -.987E-04 -.217E-04 -.393E-04
0.365E+02 -.618E+01 0.291E+01 -.417E+02 0.634E+01 -.415E+01 0.523E+01 -.162E+00 0.126E+01 -.110E-02 0.120E-03 -.750E-04
-.151E+02 0.318E+01 -.294E+02 0.184E+02 -.308E+01 0.337E+02 -.335E+01 -.172E+00 -.429E+01 0.798E-03 0.154E-03 0.174E-03
0.151E+02 0.810E+00 0.323E+02 -.182E+02 -.515E+00 -.367E+02 0.317E+01 -.306E+00 0.441E+01 0.126E-03 -.997E-04 -.127E-02
-.388E+02 0.685E+01 0.544E+01 0.441E+02 -.666E+01 -.656E+01 -.532E+01 -.249E+00 0.112E+01 0.270E-02 -.293E-03 0.514E-03
0.164E+02 -.975E+01 -.402E+02 -.192E+02 0.978E+01 0.448E+02 0.271E+01 0.474E-01 -.467E+01 -.277E-03 0.506E-03 -.439E-03
-----------------------------------------------------------------------------------------------
-.908E+01 0.134E+02 0.449E+02 0.151E-11 0.115E-11 -.711E-13 0.915E+01 -.134E+02 -.450E+02 -.892E-02 0.109E-02 0.195E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47942 1.41411 0.07720 -0.074640 -0.163400 -0.129856
3.94726 0.82237 5.38795 0.058957 0.075461 0.288723
1.00668 3.90421 1.79689 -0.205458 0.063934 0.015944
3.40148 3.42582 3.58841 -0.055286 0.076465 0.223434
1.54398 1.38359 7.16610 -0.024980 -0.065480 -0.067833
3.88002 0.90375 12.63805 0.028454 0.090369 -0.164129
0.88615 3.71541 9.06154 -0.043711 -0.056857 -0.101214
3.21370 3.34258 10.98414 0.058888 0.084467 -0.154470
1.49094 6.23802 -0.00991 -0.169669 0.219176 -0.247846
3.83110 5.72637 5.49725 -0.004792 0.061292 0.067025
0.96987 8.67259 1.68186 -0.160629 0.028238 0.210311
3.16971 8.08402 3.61769 -0.087821 -0.000710 -0.066815
1.42835 6.20077 7.32842 -0.114930 0.239321 0.042860
3.84439 5.69950 12.63287 0.172909 0.150888 -0.129195
0.93940 8.71945 9.10330 -0.122422 0.128384 -0.003734
3.34611 8.27098 10.83153 -0.093047 -0.040497 -0.111839
1.63373 11.04640 0.00340 0.036675 -0.083152 -0.042419
3.80099 10.44934 5.33796 0.003132 0.014087 0.066657
0.86694 13.42758 1.88291 -0.093050 -0.142640 0.003690
3.22204 12.85174 3.63098 -0.070849 -0.204607 0.030481
1.52948 10.95281 7.20985 -0.000470 -0.027585 0.256199
3.94283 10.62468 12.54713 0.121982 -0.146107 0.042719
0.87003 13.35024 8.96860 0.002922 -0.060002 -0.242628
3.30473 12.94091 10.74873 0.037194 -0.113966 -0.099097
6.23319 1.32294 0.11472 0.114164 0.067282 -0.133284
8.67416 1.25193 5.56276 0.194389 0.055161 0.077606
5.76875 3.83190 1.82561 0.236860 0.059440 0.013827
8.14246 3.62923 3.67873 0.139816 0.075401 0.162035
6.09358 1.47598 7.37356 0.031408 -0.041187 0.115639
8.57159 0.87441 12.63911 0.158633 0.005066 -0.036889
5.53525 3.79868 9.12273 -0.002748 -0.043739 -0.087969
8.00602 3.40897 10.95148 -0.030269 -0.038933 -0.206305
6.24593 6.19171 0.01627 0.031089 0.170297 -0.056084
8.70748 5.87337 5.57974 0.006422 0.021041 0.163344
5.65026 8.50952 1.88543 -0.040002 0.028652 0.070558
8.25472 8.11414 3.77540 -0.036443 0.017372 0.027104
6.23461 6.24834 7.27978 -0.040713 0.054101 0.128411
8.59566 5.81948 12.60471 0.040523 0.175724 -0.113288
5.68806 8.72519 9.07564 -0.067777 -0.131641 0.124462
8.08840 8.17592 10.83619 -0.080291 0.042908 -0.106644
6.28368 10.92090 0.03521 0.114553 -0.153997 -0.035630
8.69230 10.58531 5.46599 0.011624 0.058953 0.117745
5.55983 13.27156 1.81857 -0.032693 -0.126626 -0.249844
7.93001 12.77025 3.45186 0.128400 -0.074687 -0.051368
6.33002 11.00818 7.17872 0.001530 0.049158 0.134846
8.67795 10.54594 12.62133 -0.022258 -0.237405 0.057703
5.66790 13.34442 8.96463 0.063930 0.135564 -0.222818
8.00934 12.91960 10.81005 -0.055576 0.045027 0.000612
10.89109 1.27980 0.03201 -0.003419 0.025608 -0.072451
13.52309 1.19359 5.37374 0.041060 0.047095 0.118933
10.50704 3.97979 1.76850 -0.050426 -0.010227 -0.172209
12.95599 3.54732 3.50859 -0.156637 -0.057426 0.168651
11.05195 1.52213 7.43076 0.115255 -0.044687 0.089838
13.40492 0.78928 12.73037 -0.120528 0.022090 -0.013808
10.45428 3.86979 9.25561 -0.025641 0.032929 0.042830
12.86667 3.20241 10.92686 -0.126697 0.020142 0.013401
11.04946 6.30739 -0.04350 0.081577 0.131019 -0.018151
13.43032 5.96089 5.41108 -0.031069 0.117511 0.042292
10.41145 8.63431 1.74473 0.022300 -0.144389 -0.039443
12.76849 8.40836 3.57268 -0.014109 0.032956 -0.097297
11.05439 6.14632 7.38720 0.006238 0.020259 0.009884
13.48182 5.66112 12.57547 -0.012118 0.223844 -0.276496
10.46760 8.65456 9.04146 -0.158566 -0.151206 0.093702
12.94000 8.21719 10.78521 0.071934 -0.129773 -0.262387
11.08667 11.03000 14.33058 0.076994 -0.078060 -0.051621
13.34850 10.65910 5.45907 -0.044028 0.001567 0.139872
10.27354 13.27004 1.74969 0.144677 0.100990 -0.078503
12.88372 13.08297 3.68379 -0.028299 0.095249 0.106323
11.03211 11.12936 7.25557 0.102891 -0.077153 -0.112122
13.53487 10.49080 12.63528 0.022549 -0.158416 -0.059836
10.48342 13.44223 9.11851 0.059441 0.030693 0.088298
12.89727 12.83019 10.82331 -0.052083 -0.037480 0.064124
1.43840 0.48486 1.40978 0.008770 0.126501 -0.066235
1.01478 2.89223 0.52647 0.011312 0.047636 0.020712
3.45048 4.22781 5.02239 0.002481 -0.186265 -0.146003
4.29458 4.16720 2.41355 -0.030310 0.008799 0.047112
1.85890 3.37193 3.06774 0.068925 0.008972 0.025209
3.06210 1.40075 6.63586 0.089338 -0.081261 -0.117493
0.68380 0.92684 5.86512 -0.075768 -0.068359 -0.042105
1.33452 0.44681 8.47535 -0.059332 -0.104375 0.099335
3.83462 1.90165 11.35073 0.028428 -0.101772 0.095436
1.12868 2.86827 7.69317 -0.038065 0.130688 0.126367
3.15801 4.24404 12.32976 -0.018774 -0.112256 0.038769
4.11652 4.07622 9.84142 -0.166624 -0.090606 0.031218
1.73613 3.18457 10.33675 0.041282 0.015771 0.043257
2.99647 1.44931 13.88010 -0.134551 -0.001529 0.117163
0.55911 0.83577 13.24907 0.159395 0.000191 0.156986
1.61020 5.31740 1.31013 0.035503 -0.106568 0.183666
3.66872 6.64604 4.16946 -0.040005 -0.105818 -0.011068
0.82945 7.65288 0.42358 0.049184 -0.128840 -0.060184
3.10815 9.01735 4.94694 0.003729 0.000245 0.065552
4.13674 8.69222 2.46849 0.038312 0.008809 0.001732
1.70296 7.95171 2.95475 0.036595 0.002693 0.004739
2.96402 6.20995 6.79318 0.013290 -0.066688 0.009848
0.54649 5.78709 6.02684 0.022313 -0.101051 -0.023793
1.27004 5.23703 8.63252 -0.045416 -0.079637 0.056343
0.96849 7.66805 7.85723 0.124611 -0.259811 -0.183054
3.35795 9.15625 12.19337 0.065392 0.108430 0.124230
4.18150 8.99372 9.60828 -0.030687 0.064660 -0.018933
1.78427 8.13618 10.35460 0.180836 0.013598 0.143828
2.97595 6.46289 13.76905 -0.124207 0.126993 0.119237
0.58743 5.54359 13.21589 0.207712 0.062149 0.227645
1.85311 9.95171 1.18286 0.040139 0.175330 -0.099183
3.66540 11.33592 3.97559 -0.070960 0.105807 -0.052827
1.00832 12.39917 0.63595 -0.065308 0.076497 0.022532
3.46519 13.69851 4.99286 0.033456 -0.071544 0.018120
4.01299 13.37565 2.29996 0.011261 -0.007677 -0.053067
1.66154 12.92236 3.20637 0.049403 -0.022693 0.054227
3.03723 11.13534 6.60660 0.094171 -0.021461 0.021203
1.59877 10.10862 8.61110 -0.014207 0.038818 -0.097982
3.90254 11.49518 11.17802 -0.038878 0.099193 -0.069939
0.93477 12.40883 7.63830 0.066028 0.096463 0.066471
3.37863 13.85387 12.08656 -0.074037 0.063502 0.078810
4.15080 13.53122 9.49193 -0.160292 -0.005051 0.126196
1.77726 12.83905 10.21571 0.049556 -0.071693 0.113742
3.07891 11.34747 13.71251 -0.090907 0.093020 0.133403
0.67480 10.48960 13.19353 0.044888 -0.017248 -0.083067
6.12272 0.36410 1.42498 -0.033399 0.081086 -0.007927
8.89408 2.40130 4.39564 0.154792 0.076640 -0.078195
5.70900 2.78260 0.59067 -0.028414 -0.043046 -0.005376
7.85956 4.67794 4.89537 -0.023119 -0.212026 -0.108184
9.03999 4.19693 2.46396 0.028607 0.062866 0.029813
6.68951 3.24432 3.04872 -0.043096 -0.141820 -0.084986
5.44131 0.78809 6.05686 -0.100816 -0.113424 -0.188714
6.27295 0.41942 8.59874 -0.016830 -0.066010 -0.050534
8.52644 1.94905 11.41297 -0.011709 -0.034127 0.034962
5.20060 2.72264 7.95517 0.153442 0.006407 -0.069117
7.99109 4.34886 12.27817 -0.074757 -0.111284 0.021067
8.95525 4.10373 9.82243 -0.075225 -0.053359 0.055988
6.54015 3.24864 10.27028 0.144365 -0.039220 0.144983
7.77202 1.40299 13.96579 -0.214989 0.028555 0.103674
5.39247 0.79733 13.20866 -0.017024 -0.033022 0.050724
6.45692 5.19726 1.28314 -0.013511 -0.173724 0.173274
9.10409 6.82850 4.33368 -0.007945 0.171308 0.007604
5.59244 7.57131 0.54763 0.026962 -0.135682 -0.075744
8.28875 9.06350 5.11523 -0.104807 0.035101 -0.126863
8.93821 8.71461 2.41615 -0.009847 0.029088 -0.021614
7.75696 6.48729 6.76228 -0.001378 0.016970 -0.033760
5.38020 5.78272 5.98366 -0.117170 -0.017685 -0.086286
6.15702 5.14558 8.47083 0.097706 0.085789 -0.018308
8.56581 6.67813 11.22370 0.008422 -0.144666 0.044865
5.64391 7.64185 7.85732 -0.000987 0.008402 0.001053
8.19505 9.06127 12.18183 0.068018 0.177560 0.115667
8.94303 8.74795 9.58948 0.094046 0.051852 -0.105018
6.54531 8.14080 10.33406 -0.008406 0.066329 -0.091655
7.70589 6.51684 13.76384 -0.093067 0.024484 0.103927
5.33504 5.47526 13.27032 -0.085249 -0.050072 0.037232
6.18469 9.95035 1.33784 0.051349 0.030785 0.053229
8.43017 11.36352 4.07465 -0.043767 0.124509 0.039296
5.70491 12.36357 0.48287 0.001672 0.244167 0.251828
8.67829 12.94922 1.98848 0.028428 0.110038 0.076285
6.34348 12.68165 3.11601 -0.146788 -0.009615 0.018497
7.87940 11.24440 6.71015 -0.025664 0.021004 0.055646
6.35020 10.08464 8.52677 -0.010198 0.073772 -0.071344
8.56418 11.48606 11.31142 -0.060467 0.108628 -0.119640
5.68424 12.43548 7.61715 0.005972 -0.058452 -0.084695
7.90034 13.88009 12.11442 -0.028441 -0.028868 -0.013254
8.96422 13.58638 9.67523 0.016104 0.007554 0.011217
6.53911 12.70083 10.16363 0.181988 -0.103601 0.199841
7.82656 11.04342 13.91468 0.082656 -0.000899 0.012600
5.46286 10.43614 13.09767 -0.128232 -0.040179 -0.006298
10.58326 0.47206 1.42911 -0.149035 -0.103114 0.053000
13.54873 2.13837 4.04125 -0.018160 0.142118 -0.103599
12.91544 4.56354 4.78543 -0.004266 -0.040391 -0.108916
13.85520 4.12589 2.29654 0.233989 0.051994 -0.160025
11.45830 3.35059 2.92885 0.087580 -0.075853 0.105297
10.11965 0.89007 6.26249 -0.119960 -0.098739 -0.210590
11.11180 0.50214 8.71196 0.007263 -0.011645 -0.032722
13.29195 1.72834 11.40591 -0.009786 -0.076874 0.006063
10.34352 2.88486 7.98772 -0.051934 -0.037706 -0.080660
12.97306 4.14784 12.24378 0.002624 -0.240144 0.020022
13.72320 3.63890 9.59251 -0.049623 -0.042357 0.046610
11.30792 3.21975 10.46582 0.185268 0.008060 0.039691
12.47944 1.19951 14.00202 -0.013213 -0.001288 0.014726
10.10503 0.62513 13.11171 -0.103987 -0.017961 -0.024142
11.05714 5.45371 1.33195 0.026561 -0.047916 0.085441
13.43974 7.08174 4.24111 0.077828 -0.128171 0.119701
10.47732 7.77250 0.36672 -0.013566 0.021189 -0.043854
12.46385 9.44697 4.79852 -0.046611 0.069726 0.053587
11.34620 7.98560 2.90062 0.031190 0.008415 -0.022951
12.50858 6.33658 6.70117 0.013754 0.018598 -0.013285
10.08149 5.40662 6.30968 -0.041032 -0.060393 -0.017367
11.14730 5.25789 8.75378 -0.015819 0.008575 -0.033450
10.49694 7.60772 7.79494 0.026375 0.091331 0.000382
13.06011 8.99230 12.21501 0.158522 0.140088 0.115401
13.78968 8.96894 9.58564 -0.057079 -0.005168 -0.034470
11.37848 8.19295 10.30029 0.032077 0.069025 -0.003502
12.54550 6.34778 13.72203 -0.109941 0.078807 0.048216
10.11471 5.69937 13.14718 0.020731 -0.054809 -0.029792
10.88087 10.12530 1.29817 -0.035731 0.094100 -0.025908
13.64740 11.78405 4.32230 -0.096116 0.039814 -0.046732
10.69449 12.53911 0.34739 -0.011530 0.009545 0.092723
12.85465 14.18123 4.89436 -0.147740 -0.150439 -0.178902
13.69655 13.56639 2.34696 -0.036163 0.023399 -0.035866
12.57013 11.27062 6.76242 0.029405 0.016112 -0.034613
10.23256 10.65998 5.92087 0.154304 0.061371 0.014721
10.92861 10.09204 8.48944 0.036397 0.086953 -0.045394
13.40628 11.35792 11.26619 0.009130 0.018519 -0.010952
10.45188 12.54234 7.76888 0.065996 0.114992 0.030615
13.02096 13.69796 12.18751 0.038433 -0.035438 0.064843
13.74009 13.40598 9.55807 -0.011049 0.056494 -0.047605
11.35444 12.76498 10.31444 0.031634 0.003499 0.041047
12.64050 11.03234 13.87801 0.022563 -0.120062 0.026483
10.23316 10.47589 13.07006 0.052503 0.054779 0.038655
4.04361 1.74302 3.81144 0.021720 0.010646 -0.104481
4.03365 6.61768 11.06941 0.041316 -0.018115 0.016809
0.58288 10.01684 5.95272 -0.038718 -0.096966 -0.064264
7.71278 2.12026 6.89890 0.022992 0.100017 -0.009603
6.56014 7.67069 3.26643 -0.000601 -0.072841 -0.061175
8.41225 14.25513 4.35748 0.037056 0.247254 0.041094
5.53304 10.13382 5.77620 0.034152 -0.051073 0.007575
10.35961 3.01784 0.21150 -0.036016 -0.077376 0.065580
12.68628 2.00942 6.79145 -0.059709 0.056866 -0.035274
13.71792 9.24968 2.23589 0.006893 0.064953 0.056147
13.58166 6.52536 10.96167 -0.041503 -0.004280 0.114794
11.19203 12.59321 3.21112 0.021142 -0.025664 -0.073034
3.57826 1.14176 3.02005 -0.033350 0.016961 -0.044330
3.61640 6.03534 10.24245 -0.017500 -0.012334 -0.012315
0.50083 8.97631 6.29415 -0.028161 0.115837 -0.006043
7.57001 3.15982 6.55634 0.052908 -0.184103 -0.061840
6.63833 6.63510 2.89206 0.059157 0.008858 0.067132
8.18220 0.52001 3.48671 0.052745 0.083833 0.018950
5.61528 9.07108 6.05360 -0.020843 0.039545 -0.069596
10.87706 3.57130 13.79488 0.024097 -0.040440 0.028565
12.59728 3.06728 6.49025 -0.092323 -0.056713 0.072372
13.84121 10.29578 2.55958 0.043477 -0.041852 -0.015563
13.11600 5.91938 10.17593 -0.046178 -0.012482 -0.023797
11.25338 11.52107 2.97131 0.013818 -0.059341 -0.013927
5.11860 1.78570 3.57504 -0.045400 -0.093619 0.071159
5.11577 6.67910 10.88619 -0.078294 -0.038463 0.020764
1.16496 9.97970 5.02708 -0.033870 0.006348 -0.068108
8.30378 2.18845 7.82141 0.054210 -0.086938 -0.138217
5.88356 7.59527 4.12626 0.108606 0.069628 0.033859
9.51137 14.11949 4.27071 -0.014078 0.160210 -0.147846
6.13250 10.26260 4.86735 -0.054358 0.083804 -0.063443
9.28835 3.04938 -0.04496 0.072224 0.002300 0.012236
13.36501 2.02389 7.65126 -0.041007 -0.074876 0.041321
13.07437 9.29406 1.34943 0.036035 -0.010972 -0.017356
0.27599 6.57802 10.73501 -0.026431 -0.065252 0.004653
10.62851 12.61025 4.15191 -0.098435 0.069784 -0.063199
-----------------------------------------------------------------------------------
total drift: 0.060738 0.060047 -0.005466
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.3946452003 eV
energy without entropy= -1791.5073176583 energy(sigma->0) = -1791.43220269
d Force = 0.5103352E-03[ 0.344E-04, 0.986E-03] d Energy = 0.4748123E-03 0.355E-04
d Force =-0.4674080E+00[-0.466E+00,-0.468E+00] d Ewald =-0.4674108E+00 0.276E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.7434070E-02 (-0.3582520E+01)
number of electron 1151.9999831 magnetization
augmentation part 77.2598370 magnetization
free energy = -0.179140208367E+04 energy without entropy= -0.179151097277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6746185E-01 (-0.7886343E-01)
number of electron 1151.9999831 magnetization
augmentation part 77.2671039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
0.8824
free energy = -0.179146954552E+04 energy without entropy= -0.179157450925E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.7603580E-02 (-0.1671383E-02)
number of electron 1151.9999831 magnetization
augmentation part 77.2627318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
1.0113 1.8498
free energy = -0.179146194194E+04 energy without entropy= -0.179156149826E+04
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----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6735636E-02 (-0.1321117E-02)
number of electron 1151.9999831 magnetization
augmentation part 77.2602800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.0416 0.9707 0.7516
free energy = -0.179145520631E+04 energy without entropy= -0.179154050061E+04
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----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7173975E-03 (-0.1229391E-02)
number of electron 1151.9999831 magnetization
augmentation part 77.2609024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0012
2.0462 0.8324 0.8324 0.2939
free energy = -0.179145448891E+04 energy without entropy= -0.179153293344E+04
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----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5456978E-03 (-0.1578012E-03)
number of electron 1151.9999831 magnetization
augmentation part 77.2608795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
2.0473 0.9176 0.9176 0.5049 0.5049
free energy = -0.179145394321E+04 energy without entropy= -0.179153029666E+04
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----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7775919E-03 (-0.1092961E-04)
number of electron 1151.9999831 magnetization
augmentation part 77.2609348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.0040 0.9344 0.9344 1.0103 1.0103 0.6017
free energy = -0.179145316562E+04 energy without entropy= -0.179152680599E+04
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----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.2798140E-02 (-0.9021926E-04)
number of electron 1151.9999831 magnetization
augmentation part 77.2609227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
2.1669 2.1669 1.2125 0.8655 0.6573 0.6573 0.5106
free energy = -0.179145036748E+04 energy without entropy= -0.179151473073E+04
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----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3340050E-02 (-0.4544960E-03)
number of electron 1151.9999831 magnetization
augmentation part 77.2609538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.1822 1.9006 1.9006 0.9416 0.9416 0.7208 0.7208 0.4443
free energy = -0.179144702743E+04 energy without entropy= -0.179150102728E+04
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----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3908377E-03 (-0.6642646E-03)
number of electron 1151.9999831 magnetization
augmentation part 77.2617652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
2.2277 2.0229 2.0229 0.7148 0.7148 1.0218 0.8208 0.4891 0.4891
free energy = -0.179144741827E+04 energy without entropy= -0.179150061725E+04
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----------------------------------------- Iteration 51( 11) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2491265E-03 (-0.2140453E-04)
number of electron 1151.9999831 magnetization
augmentation part 77.2615739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
2.5844 2.1867 1.6428 1.6428 0.7378 0.7378 0.9669 0.8265 0.8265 0.4499
free energy = -0.179144716914E+04 energy without entropy= -0.179149934328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.3691954E-03 (-0.5222317E-04)
number of electron 1151.9999831 magnetization
augmentation part 77.2614545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
3.2491 2.9284 1.7078 1.7078 0.7302 0.7302 1.0282 1.0282 0.7424 0.7424
0.4505
free energy = -0.179144679994E+04 energy without entropy= -0.179149659867E+04
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----------------------------------------- Iteration 51( 13) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2893366E-04 (-0.4467606E-04)
number of electron 1151.9999831 magnetization
augmentation part 77.2613399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
3.7296 2.7756 1.7189 1.7189 0.7202 0.7202 1.0001 1.0001 0.6903 0.6903
0.7228 0.4511
free energy = -0.179144677101E+04 energy without entropy= -0.179149575669E+04
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----------------------------------------- Iteration 51( 14) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.5423863E-05 (-0.1607424E-04)
number of electron 1151.9999831 magnetization
augmentation part 77.2614826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
3.6764 2.7865 1.6695 1.6695 1.1093 1.1093 0.7103 0.7103 0.7039 0.6522
0.6522 0.4578 0.4256
free energy = -0.179144677643E+04 energy without entropy= -0.179149560552E+04
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----------------------------------------- Iteration 51( 15) ---------------------------------------