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 22:45:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = structure opt. KC3P 1.4%F (Si24C4O43FH9)3 SI 33.3% C 5.7% O 59.6% F 1.4% (Si-F, H-Si)
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 0.72 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 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 F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 F 08Apr2002 :
energy of atom 4 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: structure opt. KC3P 1.4%F (Si24C4O43FH9)
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 0.112 0.103 0.006- 87 1.86 73 1.86 86 1.86 74 1.89
2 0.280 0.056 0.377- 78 1.85 124 1.87 106 1.87 202 1.89
3 0.050 0.273 0.128- 77 1.85 163 1.86 74 1.87 88 1.87
4 0.214 0.226 0.255- 76 1.85 77 1.86 75 1.88 202 1.91
5 0.115 0.106 0.503- 78 1.85 79 1.86 80 1.87 82 1.89
6 0.280 0.059 0.880- 86 1.85 132 1.85 81 1.86 113 1.87
7 0.051 0.273 0.629- 85 1.84 96 1.86 170 1.87 82 1.87
8 0.219 0.228 0.756- 83 1.86 84 1.86 85 1.87 81 1.89
9 0.115 0.438 0.002- 101 1.85 102 1.86 88 1.87 90 1.88
10 0.281 0.390 0.380- 94 1.87 139 1.87 75 1.87 89 1.88
11 0.054 0.605 0.127- 93 1.86 90 1.87 103 1.87 211 1.89
12 0.217 0.559 0.256- 93 1.86 92 1.87 91 1.88 89 1.89
13 0.114 0.439 0.508- 96 1.86 95 1.86 94 1.87 97 1.89
14 0.281 0.393 0.879- 145 1.84 101 1.84 83 1.87 203 1.91
15 0.051 0.608 0.632- 100 1.84 184 1.87 97 1.88 110 1.88
16 0.220 0.565 0.756- 98 1.85 100 1.85 99 1.86 203 1.91
17 0.119 0.768 0.004- 116 1.85 103 1.86 117 1.87 105 1.90
18 0.277 0.727 0.377- 104 1.86 109 1.87 91 1.88 208 1.89
19 0.048 0.936 0.127- 108 1.85 192 1.85 73 1.88 105 1.89
20 0.211 0.891 0.254- 108 1.85 107 1.85 104 1.86 106 1.88
21 0.111 0.774 0.506- 109 1.86 110 1.87 204 1.89 112 1.89
22 0.284 0.729 0.878- 116 1.85 159 1.86 98 1.87 111 1.87
23 0.050 0.943 0.629- 115 1.86 80 1.87 198 1.87 112 1.87
24 0.217 0.896 0.755- 114 1.86 113 1.86 115 1.86 111 1.89
25 0.445 0.101 0.006- 132 1.84 131 1.86 118 1.87 120 1.88
26 0.617 0.073 0.377- 165 1.85 119 1.86 207 1.88 205 1.89
27 0.383 0.269 0.129- 123 1.86 133 1.86 120 1.87 76 1.87
28 0.554 0.237 0.252- 122 1.85 121 1.85 123 1.87 119 1.87
29 0.445 0.097 0.505- 127 1.83 125 1.85 124 1.85 205 1.89
30 0.615 0.057 0.882- 126 1.84 173 1.85 131 1.86 155 1.87
31 0.387 0.255 0.633- 130 1.85 127 1.85 140 1.86 84 1.86
32 0.548 0.216 0.765- 126 1.83 130 1.87 129 1.87 128 1.89
33 0.445 0.434 0.005- 144 1.82 145 1.84 133 1.85 135 1.89
34 0.613 0.401 0.381- 138 1.86 180 1.86 121 1.87 134 1.87
35 0.384 0.603 0.128- 92 1.86 135 1.88 206 1.89 146 1.89
36 0.554 0.566 0.255- 134 1.86 137 1.87 136 1.87 206 1.89
37 0.449 0.418 0.512- 243 1.41 140 1.83 139 1.85 138 1.87
38 0.607 0.381 0.882- 241 1.40 144 1.85 128 1.86 187 1.87
39 0.384 0.617 0.626- 215 1.82 152 1.85 143 1.86 99 1.86
40 0.555 0.579 0.747- 142 1.81 214 1.82 141 1.84 143 1.87
41 0.449 0.772 0.003- 159 1.84 158 1.87 148 1.88 146 1.88
42 0.614 0.734 0.376- 194 1.86 151 1.86 136 1.86 147 1.87
43 0.379 0.934 0.128- 150 1.85 107 1.86 148 1.86 118 1.88
44 0.548 0.892 0.243- 150 1.84 149 1.85 147 1.87 207 1.88
45 0.448 0.777 0.502- 154 1.84 152 1.85 151 1.86 208 1.89
46 0.616 0.733 0.877- 141 1.84 153 1.85 158 1.86 201 1.86
47 0.385 0.936 0.629- 125 1.84 157 1.86 154 1.86 114 1.87
48 0.553 0.895 0.757- 153 1.84 156 1.84 155 1.86 157 1.88
49 0.780 0.110 0.005- 173 1.86 160 1.86 172 1.87 209 1.90
50 0.945 0.068 0.377- 79 1.87 161 1.87 191 1.88 210 1.89
51 0.716 0.281 0.123- 122 1.86 174 1.86 164 1.86 209 1.89
52 0.882 0.237 0.252- 163 1.85 164 1.86 162 1.88 161 1.89
53 0.779 0.110 0.508- 165 1.83 166 1.86 168 1.88 210 1.89
54 0.946 0.070 0.882- 172 1.83 197 1.83 167 1.85 87 1.86
55 0.714 0.271 0.637- 171 1.86 168 1.87 129 1.88 181 1.90
56 0.885 0.231 0.757- 167 1.84 170 1.85 171 1.86 169 1.86
57 0.780 0.443 0.997- 186 1.86 174 1.87 176 1.88 187 1.89
58 0.945 0.400 0.382- 179 1.86 95 1.87 162 1.88 175 1.88
59 0.719 0.609 0.123- 178 1.86 137 1.87 176 1.88 188 1.89
60 0.883 0.568 0.253- 178 1.86 177 1.87 211 1.88 175 1.89
61 0.777 0.441 0.511- 180 1.85 179 1.88 182 1.88 181 1.89
62 0.947 0.395 0.876- 169 1.84 186 1.85 102 1.87 212 1.89
63 0.717 0.614 0.629- 142 1.85 195 1.86 185 1.87 182 1.87
64 0.882 0.560 0.756- 183 1.86 185 1.86 184 1.86 212 1.88
65 0.787 0.772 0.997- 201 1.85 200 1.87 188 1.87 190 1.88
66 0.943 0.735 0.377- 193 1.84 189 1.86 177 1.88 204 1.89
67 0.715 0.939 0.119- 149 1.85 190 1.87 213 1.89 160 1.89
68 0.882 0.900 0.251- 192 1.84 189 1.88 191 1.88 213 1.89
69 0.780 0.777 0.504- 193 1.84 194 1.86 195 1.86 196 1.88
70 0.956 0.713 0.876- 183 1.83 216 1.83 117 1.85 200 1.86
71 0.719 0.941 0.632- 199 1.86 156 1.87 196 1.87 166 1.88
72 0.884 0.912 0.759- 242 1.40 197 1.82 198 1.85 199 1.86
73 0.126 0.041 0.119- 1 1.86 19 1.88
74 0.036 0.209 0.016- 3 1.87 1 1.89
75 0.204 0.285 0.371- 10 1.87 4 1.88
76 0.266 0.307 0.170- 4 1.85 27 1.87
77 0.095 0.193 0.217- 3 1.85 4 1.86
78 0.232 0.140 0.463- 5 1.85 2 1.85
79 0.061 0.026 0.416- 5 1.86 50 1.87
80 0.129 0.046 0.617- 23 1.87 5 1.87
81 0.293 0.120 0.766- 6 1.86 8 1.89
82 0.041 0.215 0.513- 7 1.87 5 1.89
83 0.204 0.289 0.869- 8 1.86 14 1.87
84 0.277 0.309 0.673- 31 1.86 8 1.86
85 0.102 0.191 0.713- 7 1.84 8 1.87
86 0.230 0.141 0.966- 6 1.85 1 1.86
87 0.059 0.021 0.921- 54 1.86 1 1.86
88 0.129 0.376 0.116- 3 1.87 9 1.87
89 0.292 0.451 0.265- 10 1.88 12 1.89
90 0.040 0.544 0.013- 11 1.87 9 1.88
91 0.205 0.618 0.371- 12 1.88 18 1.88
92 0.268 0.641 0.170- 35 1.86 12 1.87
93 0.100 0.523 0.215- 11 1.86 12 1.86
94 0.233 0.473 0.468- 10 1.87 13 1.87
95 0.061 0.357 0.422- 13 1.86 58 1.87
96 0.126 0.379 0.622- 13 1.86 7 1.86
97 0.039 0.546 0.518- 15 1.88 13 1.89
98 0.210 0.622 0.871- 16 1.85 22 1.87
99 0.269 0.651 0.673- 16 1.86 39 1.86
100 0.102 0.528 0.718- 15 1.84 16 1.85
101 0.232 0.476 0.964- 14 1.84 9 1.85
102 0.065 0.358 0.914- 9 1.86 62 1.87
103 0.133 0.708 0.117- 17 1.86 11 1.87
104 0.284 0.784 0.261- 18 1.86 20 1.86
105 0.039 0.872 0.012- 19 1.89 17 1.90
106 0.203 0.951 0.370- 2 1.87 20 1.88
107 0.261 0.971 0.166- 20 1.85 43 1.86
108 0.093 0.856 0.217- 19 1.85 20 1.85
109 0.228 0.810 0.464- 21 1.86 18 1.87
110 0.125 0.714 0.621- 21 1.87 15 1.88
111 0.292 0.788 0.763- 22 1.87 24 1.89
112 0.035 0.881 0.515- 23 1.87 21 1.89
113 0.205 0.954 0.870- 24 1.86 6 1.87
114 0.270 0.979 0.671- 24 1.86 47 1.87
115 0.099 0.861 0.716- 23 1.86 24 1.86
116 0.235 0.809 0.965- 22 1.85 17 1.85
117 0.074 0.682 0.917- 70 1.85 17 1.87
118 0.455 0.041 0.121- 25 1.87 43 1.88
119 0.639 0.141 0.268- 26 1.86 28 1.87
120 0.370 0.208 0.014- 27 1.87 25 1.88
121 0.534 0.300 0.363- 28 1.85 34 1.87
122 0.598 0.318 0.163- 28 1.85 51 1.86
123 0.440 0.189 0.213- 27 1.86 28 1.87
124 0.398 0.018 0.415- 29 1.85 2 1.87
125 0.465 0.035 0.615- 47 1.84 29 1.85
126 0.624 0.114 0.768- 32 1.83 30 1.84
127 0.361 0.191 0.525- 29 1.83 31 1.85
128 0.541 0.269 0.884- 38 1.86 32 1.89
129 0.595 0.303 0.681- 32 1.87 55 1.88
130 0.430 0.177 0.725- 31 1.85 32 1.87
131 0.563 0.138 0.968- 25 1.86 30 1.86
132 0.396 0.021 0.919- 25 1.84 6 1.85
133 0.457 0.374 0.118- 33 1.85 27 1.86
134 0.634 0.466 0.270- 36 1.86 34 1.87
135 0.371 0.542 0.014- 35 1.88 33 1.89
136 0.538 0.629 0.368- 42 1.86 36 1.87
137 0.602 0.647 0.166- 36 1.87 59 1.87
138 0.556 0.477 0.468- 34 1.86 37 1.87
139 0.398 0.348 0.417- 37 1.85 10 1.87
140 0.479 0.343 0.611- 37 1.83 31 1.86
141 0.535 0.635 0.861- 46 1.84 40 1.84
142 0.603 0.661 0.665- 40 1.81 63 1.85
143 0.443 0.530 0.702- 39 1.86 40 1.87
144 0.561 0.467 0.966- 33 1.82 38 1.85
145 0.395 0.353 0.919- 33 1.84 14 1.84
146 0.461 0.709 0.117- 41 1.88 35 1.89
147 0.626 0.790 0.259- 42 1.87 44 1.87
148 0.370 0.875 0.013- 43 1.86 41 1.88
149 0.591 0.964 0.145- 44 1.85 67 1.85
150 0.429 0.853 0.214- 44 1.84 43 1.85
151 0.563 0.818 0.461- 45 1.86 42 1.86
152 0.460 0.720 0.616- 39 1.85 45 1.85
153 0.631 0.794 0.765- 48 1.84 46 1.85
154 0.369 0.878 0.514- 45 1.84 47 1.86
155 0.541 0.950 0.873- 48 1.86 30 1.87
156 0.602 0.979 0.674- 48 1.84 71 1.87
157 0.436 0.853 0.715- 47 1.86 48 1.88
158 0.566 0.813 0.965- 46 1.86 41 1.87
159 0.402 0.692 0.915- 41 1.84 22 1.86
160 0.782 0.052 0.120- 49 1.86 67 1.89
161 0.959 0.131 0.263- 50 1.87 52 1.89
162 0.866 0.298 0.366- 52 1.88 58 1.88
163 0.934 0.317 0.166- 52 1.85 3 1.86
164 0.766 0.198 0.209- 52 1.86 51 1.86
165 0.730 0.030 0.422- 53 1.83 26 1.85
166 0.794 0.047 0.621- 53 1.86 71 1.88
167 0.965 0.132 0.771- 56 1.84 54 1.85
168 0.701 0.214 0.521- 55 1.87 53 1.88
169 0.871 0.292 0.870- 62 1.84 56 1.86
170 0.933 0.310 0.668- 56 1.85 7 1.87
171 0.769 0.188 0.719- 56 1.86 55 1.86
172 0.900 0.148 0.972- 54 1.83 49 1.87
173 0.734 0.026 0.918- 30 1.85 49 1.86
174 0.791 0.385 0.113- 51 1.86 57 1.87
175 0.962 0.465 0.269- 58 1.88 60 1.89
176 0.705 0.550 0.007- 57 1.88 59 1.88
177 0.862 0.633 0.364- 60 1.87 66 1.88
178 0.769 0.525 0.207- 60 1.86 59 1.86
179 0.895 0.479 0.472- 58 1.86 61 1.88
180 0.727 0.358 0.426- 61 1.85 34 1.86
181 0.787 0.381 0.628- 61 1.89 55 1.90
182 0.702 0.547 0.518- 63 1.87 61 1.88
183 0.882 0.610 0.875- 70 1.83 64 1.86
184 0.933 0.645 0.673- 64 1.86 15 1.87
185 0.760 0.533 0.721- 64 1.86 63 1.87
186 0.898 0.480 0.960- 62 1.85 57 1.86
187 0.732 0.360 0.909- 38 1.87 57 1.89
188 0.796 0.715 0.113- 65 1.87 59 1.89
189 0.960 0.797 0.265- 66 1.86 68 1.88
190 0.718 0.883 0.001- 67 1.87 65 1.88
191 0.866 0.965 0.364- 50 1.88 68 1.88
192 0.931 0.978 0.162- 68 1.84 19 1.85
193 0.895 0.817 0.462- 69 1.84 66 1.84
194 0.730 0.695 0.417- 69 1.86 42 1.86
195 0.799 0.714 0.616- 69 1.86 63 1.86
196 0.703 0.881 0.518- 71 1.87 69 1.88
197 0.859 0.978 0.865- 72 1.82 54 1.83
198 0.935 0.987 0.669- 72 1.85 23 1.87
199 0.774 0.860 0.716- 71 1.86 72 1.86
200 0.906 0.803 0.954- 70 1.86 65 1.87
201 0.731 0.689 0.915- 65 1.85 46 1.86
202 0.288 0.115 0.260- 229 1.08 217 1.08 2 1.89 4 1.91
203 0.295 0.456 0.762- 230 1.08 218 1.09 14 1.91 16 1.91
204 0.059 0.691 0.419- 219 1.08 231 1.09 66 1.89 21 1.89
205 0.559 0.150 0.466- 220 1.09 232 1.09 29 1.89 26 1.89
206 0.438 0.521 0.215- 221 1.08 233 1.09 35 1.89 36 1.89
207 0.544 0.969 0.348- 234 1.09 222 1.09 44 1.88 26 1.88
208 0.399 0.693 0.412- 223 1.07 235 1.09 18 1.89 45 1.89
209 0.706 0.220 0.007- 236 1.07 224 1.08 51 1.89 49 1.90
210 0.896 0.151 0.466- 225 1.09 237 1.09 53 1.89 50 1.89
211 0.936 0.649 0.165- 226 1.08 238 1.09 60 1.88 11 1.89
212 0.953 0.450 0.757- 227 1.08 239 1.08 64 1.88 62 1.89
213 0.764 0.858 0.210- 228 1.08 240 1.09 67 1.89 68 1.89
214 0.642 0.488 0.760- 40 1.82
215 0.367 0.568 0.510- 39 1.82
216 0.964 0.754 0.756- 70 1.83
217 0.263 0.068 0.207- 202 1.08
218 0.275 0.409 0.706- 203 1.09
219 0.049 0.624 0.452- 204 1.08
220 0.545 0.217 0.435- 205 1.09
221 0.447 0.454 0.183- 206 1.08
222 0.519 0.017 0.296- 207 1.09
223 0.399 0.625 0.441- 208 1.07
224 0.729 0.266 0.953- 209 1.08
225 0.889 0.220 0.436- 210 1.09
226 0.943 0.717 0.195- 211 1.08
227 0.925 0.403 0.706- 212 1.08
228 0.771 0.789 0.181- 213 1.08
229 0.359 0.133 0.246- 202 1.08
230 0.367 0.475 0.753- 203 1.08
231 0.105 0.683 0.360- 204 1.09
232 0.604 0.158 0.525- 205 1.09
233 0.392 0.514 0.275- 206 1.09
234 0.611 0.935 0.359- 207 1.09
235 0.444 0.694 0.351- 208 1.09
236 0.634 0.202 0.995- 209 1.07
237 0.943 0.155 0.525- 210 1.09
238 0.891 0.653 0.104- 211 1.09
239 0.024 0.466 0.741- 212 1.08
240 0.717 0.856 0.269- 213 1.09
241 0.597 0.416 0.792- 38 1.40
242 0.948 0.842 0.782- 72 1.40
243 0.383 0.483 0.543- 37 1.41
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)
0.112485900 0.102508710 0.005987930
0.279575380 0.055978640 0.377355500
0.049616830 0.273421440 0.128030040
0.214204300 0.226219830 0.254920470
0.114754480 0.106304440 0.502747040
0.279777860 0.059403480 0.880026980
0.051281350 0.273147930 0.628975520
0.218699710 0.228059700 0.755702420
0.115387650 0.437906790 0.002264460
0.280975290 0.390278770 0.380110690
0.053832980 0.604968500 0.127080240
0.217203760 0.558503550 0.255819410
0.113979340 0.438587100 0.507657130
0.280699220 0.393251590 0.878587390
0.050813110 0.607768180 0.631907480
0.219654480 0.565164990 0.755870170
0.119081550 0.768129530 0.003564640
0.277352250 0.727037520 0.376997080
0.048122880 0.936321780 0.127093520
0.211227330 0.890936020 0.254223510
0.111463860 0.773969660 0.505531550
0.283982670 0.728562750 0.878089950
0.050130430 0.943146860 0.628931920
0.216954790 0.895744090 0.754931610
0.445286950 0.101255390 0.005607890
0.617436520 0.073176280 0.376542260
0.383255340 0.268546070 0.128568610
0.553574640 0.237308000 0.251960050
0.444907550 0.097208350 0.505171720
0.614833660 0.056659230 0.881802470
0.387041750 0.254977430 0.632828950
0.547841670 0.215733560 0.764667910
0.444570340 0.433551490 0.004791360
0.613028760 0.401113340 0.381125600
0.384474230 0.603150050 0.127775180
0.554334330 0.566446950 0.255311640
0.448573520 0.417908740 0.511931410
0.606726030 0.380680740 0.882475750
0.384351660 0.616748380 0.625629340
0.554761490 0.578953830 0.747076720
0.449165420 0.771984480 0.003093390
0.613632260 0.734138640 0.376287320
0.378713200 0.934223840 0.128239580
0.547795310 0.892220010 0.242645530
0.447568110 0.777366730 0.501595480
0.615810580 0.733488440 0.876703880
0.385004100 0.935650320 0.628622100
0.552608530 0.894678030 0.756635050
0.780071020 0.110311030 0.004503330
0.945288340 0.068494120 0.376517080
0.715786910 0.280570560 0.123338940
0.881891340 0.236572900 0.251565670
0.778526990 0.109861230 0.508242200
0.945740400 0.069897770 0.881878960
0.713769230 0.270925450 0.636956380
0.884840580 0.230595270 0.757349840
0.780057000 0.443302660 0.997450100
0.944793080 0.400331290 0.381635540
0.718674230 0.609110210 0.122959470
0.882549690 0.567760570 0.252688800
0.777017580 0.440578480 0.511220960
0.946825330 0.394813230 0.876301340
0.717097670 0.613887120 0.628969380
0.881896790 0.560173130 0.756232060
0.787286800 0.771887380 0.996580570
0.942535110 0.735060120 0.376715180
0.714829420 0.938823430 0.118750190
0.881617640 0.900334550 0.251086220
0.780418570 0.776665910 0.503827870
0.955804430 0.712616030 0.876438790
0.718537370 0.941059340 0.631593700
0.884241290 0.911778210 0.759416510
0.125719530 0.040971250 0.119046350
0.036323890 0.209394170 0.015538690
0.204320310 0.285239180 0.370829600
0.265763780 0.307241030 0.169650510
0.095447590 0.192849540 0.217107420
0.232238400 0.140425080 0.462550300
0.061395530 0.025901750 0.416384300
0.128601460 0.045786820 0.617013680
0.292662190 0.120311310 0.766252650
0.041234850 0.214724460 0.512941190
0.203668240 0.288650000 0.868975670
0.276858790 0.308905850 0.672844380
0.101632990 0.190782610 0.713307990
0.229744460 0.140504410 0.966032920
0.058619840 0.021321810 0.921272910
0.128758070 0.376172400 0.116162270
0.292384150 0.451259930 0.264991940
0.040057650 0.543903540 0.012909780
0.205174220 0.618456590 0.371068490
0.267825390 0.641239400 0.169693120
0.099755620 0.522596800 0.215330170
0.232914020 0.473253460 0.467760870
0.060645440 0.357215650 0.422065790
0.125642870 0.379101420 0.621895590
0.038909430 0.545809040 0.517527600
0.209910320 0.621840660 0.871327810
0.268582040 0.651457260 0.672551950
0.101913400 0.528093510 0.718436580
0.232010280 0.475683970 0.963963550
0.065465360 0.357555260 0.913797150
0.132836190 0.708083100 0.117293910
0.284244560 0.783978190 0.261037310
0.038686920 0.872360710 0.012437300
0.203097440 0.950650860 0.370182130
0.260641420 0.971249990 0.166291300
0.092904120 0.856250760 0.217259270
0.228373340 0.810370580 0.463602320
0.125322080 0.714477740 0.620702200
0.291731840 0.788260000 0.762557260
0.035489160 0.880873410 0.515334640
0.204795630 0.953828880 0.870024710
0.269744500 0.978540290 0.670570660
0.098547680 0.860626880 0.715518890
0.234811770 0.809373570 0.964884430
0.073958110 0.681974650 0.917281980
0.454520820 0.040735610 0.120540630
0.639344110 0.141009900 0.268220540
0.370127040 0.207861030 0.014209740
0.534197810 0.299726860 0.363038640
0.598443540 0.318086680 0.162645570
0.439565760 0.188657320 0.212984410
0.398304150 0.017977780 0.414799250
0.465244390 0.034532390 0.615476800
0.623548430 0.113721360 0.767604300
0.360972650 0.190577870 0.524726440
0.541426510 0.269324990 0.884273700
0.595420310 0.303377820 0.681072890
0.430255930 0.176742740 0.725020530
0.563223960 0.138228360 0.967800710
0.396401000 0.020721180 0.918842040
0.457003620 0.374316970 0.118364740
0.634404160 0.465682300 0.270223210
0.370654340 0.541591970 0.013565070
0.537610260 0.629480720 0.367769400
0.601950450 0.647425530 0.165618410
0.556023960 0.477498700 0.468314730
0.398234500 0.347808870 0.416719610
0.478876700 0.342799170 0.610533240
0.535145980 0.635115330 0.860749770
0.602850840 0.660781190 0.664770780
0.442759050 0.530209160 0.702148240
0.560517150 0.466675480 0.966085970
0.395164230 0.352729600 0.918918000
0.461187160 0.709342760 0.117053950
0.626242810 0.789576960 0.259454960
0.369705740 0.875077310 0.013198230
0.591285710 0.964024340 0.145063750
0.429107870 0.853193610 0.214369970
0.563199220 0.818236750 0.460935840
0.460229060 0.720046790 0.616449860
0.631289410 0.794375920 0.764791860
0.368665270 0.877765650 0.513888510
0.541180900 0.950013350 0.873113870
0.602049210 0.979322440 0.674140310
0.435646470 0.853443030 0.714806920
0.566435600 0.813394900 0.965173300
0.402338790 0.692042910 0.914527110
0.781913240 0.052035500 0.120190570
0.959405810 0.131194100 0.263169390
0.865747730 0.297669970 0.365669560
0.933792780 0.316738240 0.165652200
0.765770810 0.197902330 0.209477780
0.729578560 0.029773260 0.421897780
0.794183990 0.047239540 0.620698170
0.965095960 0.132024000 0.771017560
0.700646690 0.213737860 0.521292130
0.870841700 0.291688600 0.870487860
0.932671930 0.310072120 0.667983040
0.769401750 0.187528940 0.718887920
0.900041890 0.147572130 0.971614890
0.734241320 0.025522980 0.918356740
0.791084530 0.385234550 0.113283860
0.962276970 0.465030890 0.269329950
0.704902790 0.550017420 0.006918170
0.862305490 0.632716140 0.363532230
0.769312210 0.525449320 0.207480020
0.895303270 0.478878390 0.471720120
0.726618340 0.358170930 0.426124680
0.786897370 0.380801710 0.627846330
0.701622770 0.547474680 0.517886290
0.881668700 0.609598720 0.875388910
0.933070380 0.644895060 0.672527750
0.760279590 0.532864000 0.721086480
0.898193660 0.479562660 0.960266370
0.732088240 0.359684450 0.908517260
0.795966780 0.714986750 0.113261050
0.960079410 0.796996120 0.264579080
0.718279660 0.882742660 0.001110430
0.866006400 0.964983360 0.363955960
0.931170940 0.977899870 0.162081180
0.894523260 0.817260180 0.462369330
0.730283890 0.695425250 0.416951930
0.798563640 0.713758870 0.615619980
0.702599890 0.880591810 0.517611740
0.859382970 0.977868470 0.864813400
0.934765310 0.987498340 0.668963980
0.773874530 0.860058580 0.715802840
0.906034880 0.803024400 0.953872680
0.731056680 0.689390380 0.915151980
0.287729050 0.115424990 0.260177850
0.295145010 0.455754820 0.762066780
0.058541100 0.690669050 0.419005540
0.558532610 0.149578310 0.465582250
0.437712480 0.521088480 0.215180620
0.544398600 0.968619130 0.348434690
0.399359280 0.693459570 0.412414930
0.705581850 0.219635240 0.007026670
0.895981730 0.151204480 0.466417150
0.935876940 0.648705440 0.164548300
0.952544880 0.450157560 0.757330310
0.763827090 0.858051340 0.210228000
0.641988480 0.488258320 0.759880150
0.366589470 0.568213120 0.510110870
0.963896710 0.754166210 0.756423000
0.263328120 0.067961760 0.206967910
0.274912370 0.409079350 0.706342640
0.048756070 0.623748530 0.451761430
0.545330530 0.217479300 0.435263420
0.447060330 0.453573730 0.183428100
0.518565160 0.017160550 0.296238850
0.398945970 0.624559150 0.440581580
0.729182510 0.266231550 0.952670890
0.888567470 0.219757570 0.435761150
0.943390450 0.717342830 0.194953420
0.924699220 0.402770840 0.706353270
0.770848370 0.789007500 0.181363380
0.359473220 0.132687340 0.246447700
0.367418010 0.474890890 0.753198660
0.105205990 0.682889010 0.360000600
0.604091740 0.157532190 0.525425810
0.391602540 0.514469170 0.274793840
0.611356150 0.934921410 0.359145010
0.443667710 0.694490190 0.351177040
0.634158600 0.201855460 0.994690050
0.943278630 0.155246300 0.525296220
0.890672950 0.653100360 0.103966890
0.024011340 0.465773700 0.740522440
0.716595090 0.855724450 0.269239610
0.597186770 0.416187040 0.792077480
0.948332840 0.841794690 0.782392130
0.383085890 0.483354170 0.543243100
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
241 241
242 242
243 243
----------------------------------------------------------------------------------------
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= 702
number of dos NEDOS = 301 number of ions NIONS = 243
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 = 72 129 12 3 27
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 1.4%F (Si24C4O43FH9)
POSCAR = structure opt. KC3P 1.4%F (Si24C4O43FH9)
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
ROPT = -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 19.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1158.0000 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. = 12.24 82.58
Fermi-wavevector in a.u.,A,eV,Ry = 1.195507 2.259181 19.445950 1.429237
Thomas-Fermi vector in A = 2.331471
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 123
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)
0.11248590 0.10250871 0.00598793
0.27957538 0.05597864 0.37735550
0.04961683 0.27342144 0.12803004
0.21420430 0.22621983 0.25492047
0.11475448 0.10630444 0.50274704
0.27977786 0.05940348 0.88002698
0.05128135 0.27314793 0.62897552
0.21869971 0.22805970 0.75570242
0.11538765 0.43790679 0.00226446
0.28097529 0.39027877 0.38011069
0.05383298 0.60496850 0.12708024
0.21720376 0.55850355 0.25581941
0.11397934 0.43858710 0.50765713
0.28069922 0.39325159 0.87858739
0.05081311 0.60776818 0.63190748
0.21965448 0.56516499 0.75587017
0.11908155 0.76812953 0.00356464
0.27735225 0.72703752 0.37699708
0.04812288 0.93632178 0.12709352
0.21122733 0.89093602 0.25422351
0.11146386 0.77396966 0.50553155
0.28398267 0.72856275 0.87808995
0.05013043 0.94314686 0.62893192
0.21695479 0.89574409 0.75493161
0.44528695 0.10125539 0.00560789
0.61743652 0.07317628 0.37654226
0.38325534 0.26854607 0.12856861
0.55357464 0.23730800 0.25196005
0.44490755 0.09720835 0.50517172
0.61483366 0.05665923 0.88180247
0.38704175 0.25497743 0.63282895
0.54784167 0.21573356 0.76466791
0.44457034 0.43355149 0.00479136
0.61302876 0.40111334 0.38112560
0.38447423 0.60315005 0.12777518
0.55433433 0.56644695 0.25531164
0.44857352 0.41790874 0.51193141
0.60672603 0.38068074 0.88247575
0.38435166 0.61674838 0.62562934
0.55476149 0.57895383 0.74707672
0.44916542 0.77198448 0.00309339
0.61363226 0.73413864 0.37628732
0.37871320 0.93422384 0.12823958
0.54779531 0.89222001 0.24264553
0.44756811 0.77736673 0.50159548
0.61581058 0.73348844 0.87670388
0.38500410 0.93565032 0.62862210
0.55260853 0.89467803 0.75663505
0.78007102 0.11031103 0.00450333
0.94528834 0.06849412 0.37651708
0.71578691 0.28057056 0.12333894
0.88189134 0.23657290 0.25156567
0.77852699 0.10986123 0.50824220
0.94574040 0.06989777 0.88187896
0.71376923 0.27092545 0.63695638
0.88484058 0.23059527 0.75734984
0.78005700 0.44330266 0.99745010
0.94479308 0.40033129 0.38163554
0.71867423 0.60911021 0.12295947
0.88254969 0.56776057 0.25268880
0.77701758 0.44057848 0.51122096
0.94682533 0.39481323 0.87630134
0.71709767 0.61388712 0.62896938
0.88189679 0.56017313 0.75623206
0.78728680 0.77188738 0.99658057
0.94253511 0.73506012 0.37671518
0.71482942 0.93882343 0.11875019
0.88161764 0.90033455 0.25108622
0.78041857 0.77666591 0.50382787
0.95580443 0.71261603 0.87643879
0.71853737 0.94105934 0.63159370
0.88424129 0.91177821 0.75941651
0.12571953 0.04097125 0.11904635
0.03632389 0.20939417 0.01553869
0.20432031 0.28523918 0.37082960
0.26576378 0.30724103 0.16965051
0.09544759 0.19284954 0.21710742
0.23223840 0.14042508 0.46255030
0.06139553 0.02590175 0.41638430
0.12860146 0.04578682 0.61701368
0.29266219 0.12031131 0.76625265
0.04123485 0.21472446 0.51294119
0.20366824 0.28865000 0.86897567
0.27685879 0.30890585 0.67284438
0.10163299 0.19078261 0.71330799
0.22974446 0.14050441 0.96603292
0.05861984 0.02132181 0.92127291
0.12875807 0.37617240 0.11616227
0.29238415 0.45125993 0.26499194
0.04005765 0.54390354 0.01290978
0.20517422 0.61845659 0.37106849
0.26782539 0.64123940 0.16969312
0.09975562 0.52259680 0.21533017
0.23291402 0.47325346 0.46776087
0.06064544 0.35721565 0.42206579
0.12564287 0.37910142 0.62189559
0.03890943 0.54580904 0.51752760
0.20991032 0.62184066 0.87132781
0.26858204 0.65145726 0.67255195
0.10191340 0.52809351 0.71843658
0.23201028 0.47568397 0.96396355
0.06546536 0.35755526 0.91379715
0.13283619 0.70808310 0.11729391
0.28424456 0.78397819 0.26103731
0.03868692 0.87236071 0.01243730
0.20309744 0.95065086 0.37018213
0.26064142 0.97124999 0.16629130
0.09290412 0.85625076 0.21725927
0.22837334 0.81037058 0.46360232
0.12532208 0.71447774 0.62070220
0.29173184 0.78826000 0.76255726
0.03548916 0.88087341 0.51533464
0.20479563 0.95382888 0.87002471
0.26974450 0.97854029 0.67057066
0.09854768 0.86062688 0.71551889
0.23481177 0.80937357 0.96488443
0.07395811 0.68197465 0.91728198
0.45452082 0.04073561 0.12054063
0.63934411 0.14100990 0.26822054
0.37012704 0.20786103 0.01420974
0.53419781 0.29972686 0.36303864
0.59844354 0.31808668 0.16264557
0.43956576 0.18865732 0.21298441
0.39830415 0.01797778 0.41479925
0.46524439 0.03453239 0.61547680
0.62354843 0.11372136 0.76760430
0.36097265 0.19057787 0.52472644
0.54142651 0.26932499 0.88427370
0.59542031 0.30337782 0.68107289
0.43025593 0.17674274 0.72502053
0.56322396 0.13822836 0.96780071
0.39640100 0.02072118 0.91884204
0.45700362 0.37431697 0.11836474
0.63440416 0.46568230 0.27022321
0.37065434 0.54159197 0.01356507
0.53761026 0.62948072 0.36776940
0.60195045 0.64742553 0.16561841
0.55602396 0.47749870 0.46831473
0.39823450 0.34780887 0.41671961
0.47887670 0.34279917 0.61053324
0.53514598 0.63511533 0.86074977
0.60285084 0.66078119 0.66477078
0.44275905 0.53020916 0.70214824
0.56051715 0.46667548 0.96608597
0.39516423 0.35272960 0.91891800
0.46118716 0.70934276 0.11705395
0.62624281 0.78957696 0.25945496
0.36970574 0.87507731 0.01319823
0.59128571 0.96402434 0.14506375
0.42910787 0.85319361 0.21436997
0.56319922 0.81823675 0.46093584
0.46022906 0.72004679 0.61644986
0.63128941 0.79437592 0.76479186
0.36866527 0.87776565 0.51388851
0.54118090 0.95001335 0.87311387
0.60204921 0.97932244 0.67414031
0.43564647 0.85344303 0.71480692
0.56643560 0.81339490 0.96517330
0.40233879 0.69204291 0.91452711
0.78191324 0.05203550 0.12019057
0.95940581 0.13119410 0.26316939
0.86574773 0.29766997 0.36566956
0.93379278 0.31673824 0.16565220
0.76577081 0.19790233 0.20947778
0.72957856 0.02977326 0.42189778
0.79418399 0.04723954 0.62069817
0.96509596 0.13202400 0.77101756
0.70064669 0.21373786 0.52129213
0.87084170 0.29168860 0.87048786
0.93267193 0.31007212 0.66798304
0.76940175 0.18752894 0.71888792
0.90004189 0.14757213 0.97161489
0.73424132 0.02552298 0.91835674
0.79108453 0.38523455 0.11328386
0.96227697 0.46503089 0.26932995
0.70490279 0.55001742 0.00691817
0.86230549 0.63271614 0.36353223
0.76931221 0.52544932 0.20748002
0.89530327 0.47887839 0.47172012
0.72661834 0.35817093 0.42612468
0.78689737 0.38080171 0.62784633
0.70162277 0.54747468 0.51788629
0.88166870 0.60959872 0.87538891
0.93307038 0.64489506 0.67252775
0.76027959 0.53286400 0.72108648
0.89819366 0.47956266 0.96026637
0.73208824 0.35968445 0.90851726
0.79596678 0.71498675 0.11326105
0.96007941 0.79699612 0.26457908
0.71827966 0.88274266 0.00111043
0.86600640 0.96498336 0.36395596
0.93117094 0.97789987 0.16208118
0.89452326 0.81726018 0.46236933
0.73028389 0.69542525 0.41695193
0.79856364 0.71375887 0.61561998
0.70259989 0.88059181 0.51761174
0.85938297 0.97786847 0.86481340
0.93476531 0.98749834 0.66896398
0.77387453 0.86005858 0.71580284
0.90603488 0.80302440 0.95387268
0.73105668 0.68939038 0.91515198
0.28772905 0.11542499 0.26017785
0.29514501 0.45575482 0.76206678
0.05854110 0.69066905 0.41900554
0.55853261 0.14957831 0.46558225
0.43771248 0.52108848 0.21518062
0.54439860 0.96861913 0.34843469
0.39935928 0.69345957 0.41241493
0.70558185 0.21963524 0.00702667
0.89598173 0.15120448 0.46641715
0.93587694 0.64870544 0.16454830
0.95254488 0.45015756 0.75733031
0.76382709 0.85805134 0.21022800
0.64198848 0.48825832 0.75988015
0.36658947 0.56821312 0.51011087
0.96389671 0.75416621 0.75642300
0.26332812 0.06796176 0.20696791
0.27491237 0.40907935 0.70634264
0.04875607 0.62374853 0.45176143
0.54533053 0.21747930 0.43526342
0.44706033 0.45357373 0.18342810
0.51856516 0.01716055 0.29623885
0.39894597 0.62455915 0.44058158
0.72918251 0.26623155 0.95267089
0.88856747 0.21975757 0.43576115
0.94339045 0.71734283 0.19495342
0.92469922 0.40277084 0.70635327
0.77084837 0.78900750 0.18136338
0.35947322 0.13268734 0.24644770
0.36741801 0.47489089 0.75319866
0.10520599 0.68288901 0.36000060
0.60409174 0.15753219 0.52542581
0.39160254 0.51446917 0.27479384
0.61135615 0.93492141 0.35914501
0.44366771 0.69449019 0.35117704
0.63415860 0.20185546 0.99469005
0.94327863 0.15524630 0.52529622
0.89067295 0.65310036 0.10396689
0.02401134 0.46577370 0.74052244
0.71659509 0.85572445 0.26923961
0.59718677 0.41618704 0.79207748
0.94833284 0.84179469 0.78239213
0.38308589 0.48335417 0.54324310
position of ions in cartesian coordinates (Angst):
1.61754724 1.47407525 0.08610643
4.02029396 0.80497284 5.42637209
0.71349002 3.93180031 1.84107198
3.08025783 3.25304116 3.66575636
1.65016942 1.52865785 7.22950244
4.02320563 0.85422204 12.65478797
0.73742581 3.92786723 9.04466798
3.14490183 3.27949849 10.86700080
1.65927441 6.29709964 0.03256293
4.04042467 5.61220871 5.46599172
0.77411825 8.69944703 1.82741385
3.12339007 8.03128105 3.67868312
1.63902291 6.30688250 7.30010953
4.03645478 5.65495786 12.63408667
0.73069252 8.73970643 9.08682956
3.15863142 8.12707256 10.86941304
1.71239269 11.04570264 0.05125952
3.98832535 10.45479954 5.42121801
0.69200701 13.46430720 1.82760482
3.03744901 12.81165997 3.65573407
1.60285031 11.12968371 7.26954369
4.08367079 10.47673235 12.62693348
0.72087558 13.56245185 9.04404101
3.11980988 12.88080001 10.85591655
6.40322634 1.45605251 0.08064146
8.87873716 1.05227491 5.41467770
5.51121179 3.86169249 1.84881661
7.96040332 3.41248904 3.62318552
6.39777057 1.39785607 7.26436933
8.84130803 0.81475973 12.68031952
5.56566037 3.66657544 9.10008030
7.87796321 3.10224859 10.99592455
6.39292149 6.23447043 0.06889976
8.81535357 5.76800983 5.48058613
5.52873943 8.67329772 1.83740709
7.97132767 8.14550714 3.67138138
6.45048722 6.00952768 7.36157368
8.72472031 5.47418904 12.69000128
5.52697687 8.86884170 8.99654991
7.97747023 8.32535608 10.74296323
6.45899874 11.10113682 0.04448295
8.82403190 10.55691364 5.41101166
5.44589582 13.43413882 1.84408516
7.87729656 12.83012374 3.48924272
6.43602942 11.17853358 7.21294300
8.85535614 10.54756377 12.60700179
5.53635896 13.45465160 9.03958580
7.94651066 12.86547007 10.88041202
11.21742127 1.58627261 0.06475789
13.59324633 0.98494545 5.41431561
10.29301577 4.03460465 1.77361396
12.68159747 3.40191830 3.61751433
11.19521812 1.57980449 7.30852284
13.59974695 1.00512993 12.68141944
10.26400153 3.89590797 9.15943274
12.72400754 3.31595998 10.89069070
11.21721966 6.37469225 14.34333244
13.58612449 5.75676395 5.48791907
10.33453543 8.75900482 1.76815718
12.69106454 8.16439700 3.63366494
11.17351280 6.33551854 7.35135740
13.61534825 5.67741425 12.60121327
10.31186449 8.82769679 9.04457968
12.68167584 8.05528961 10.87461702
11.32118418 11.09974052 14.33082860
13.55365488 10.57016453 5.41716429
10.27924706 13.50028092 1.70762773
12.67766166 12.94681083 3.61061984
11.22241904 11.16845579 7.24504477
13.74446770 10.24741851 12.60318980
10.33256738 13.53243331 9.08231741
12.71538975 13.11137066 10.92040941
1.80784684 0.58916657 1.71188651
0.52233754 3.01108816 0.22344636
2.93812606 4.10173941 5.33252965
3.82168316 4.41812601 2.43957433
1.37253634 2.77317639 3.12200470
3.33958819 2.01931265 6.65147331
0.88286772 0.37246717 5.98760623
1.84928899 0.65841447 8.87265672
4.20848229 1.73007664 11.01871311
0.59295714 3.08773773 7.37609431
2.92874929 4.15078700 12.49587013
3.98122940 4.44206612 9.67550218
1.46148240 2.74345393 10.25736890
3.30372533 2.02045342 13.89155339
0.84295330 0.30660763 13.24790445
1.85154105 5.40935911 1.67041344
4.20448408 6.48911779 3.81058410
0.57602901 7.82133291 0.18564264
2.95040528 8.89340576 5.33596489
3.85132911 9.22102257 2.44018707
1.43448582 7.51494198 3.09644784
3.34930361 6.80538475 6.72640131
0.87208143 5.13676105 6.06930606
1.80674447 5.45147842 8.94285858
0.55951760 7.84873400 7.44204689
3.01851040 8.94206869 12.52969391
3.86220974 9.36795540 9.67129704
1.46551469 7.59398467 10.33111802
3.33630783 6.84033549 13.86179585
0.94139188 5.14164464 13.14040302
1.91018441 10.18223498 1.68668643
4.08743677 11.27360637 3.75371652
0.55631791 12.54454701 0.17884837
2.92054119 13.67035937 5.32321903
3.74802362 13.96657486 2.39126889
1.33596125 12.31288593 3.12418830
3.28400863 11.65312894 6.66660136
1.80213151 10.27418990 8.92569764
4.19510386 11.33517880 10.96557340
0.51033412 12.66695964 7.41051212
2.94496116 13.71605929 12.51095533
3.87892591 14.07140937 9.64280609
1.41711564 12.37581453 10.28916164
3.37659325 11.63879194 13.87503810
1.06351762 9.80679547 13.19051487
6.53600939 0.58577807 1.73337426
9.19376830 2.02772236 3.85701137
5.32242684 2.98904161 0.20433606
7.68176451 4.31007225 5.22049564
8.60561811 4.57408646 2.33884330
6.32095563 2.71289226 3.06271582
5.72761368 0.25852048 5.96481322
6.69021433 0.49657577 8.85055638
8.96662642 1.63531316 11.03814983
5.19078671 2.74050977 7.54556621
7.78571321 3.87289336 12.71585581
8.56214406 4.36257305 9.79382816
6.18708027 2.54156060 10.42579522
8.09916054 1.98772382 13.91697421
5.70024638 0.29797057 13.21294854
6.57171206 5.38267803 1.70208496
9.12273182 6.69651147 3.88580976
5.33000941 7.78809253 0.19506571
7.73083554 9.05193275 5.28852397
8.65604747 9.30997912 2.38159274
7.99562454 6.86643131 6.73436582
5.72661211 5.00149155 5.99242799
6.88624695 4.92945206 8.77946799
7.69539919 9.13295845 12.37758169
8.66899508 9.50203351 9.55940382
6.36687514 7.62440772 10.09689169
8.06023662 6.71079340 13.89231625
5.68246163 5.07225165 13.21404084
6.63187136 10.20034889 1.68323580
9.00537161 11.35411668 3.73096232
5.31636854 12.58361172 0.18979055
8.50268851 13.86267001 2.08601672
6.17057117 12.26892411 3.08264017
8.09880478 11.76624446 6.62825738
6.61809388 10.35427284 8.86454899
9.07794172 11.42312573 10.99770695
5.30140658 12.62227005 7.38971677
7.78218134 13.66119197 12.55537745
8.65746764 14.08265669 9.69413766
6.26459624 12.27251077 10.27892351
8.14534393 11.69661866 13.87919205
5.78563180 9.95157705 13.15089984
11.24391239 0.74827049 1.72834040
13.79625555 1.88657116 3.78437583
12.44945236 4.28049417 5.25832827
13.42794018 4.55469589 2.38207864
11.01178425 2.84583551 3.01229048
10.49133969 0.42813948 6.06689008
11.42036578 0.67930459 8.92563968
13.87807990 1.89850512 11.08723251
10.07529940 3.07355043 7.49618083
12.52270365 4.19448207 12.51761543
13.41182235 4.45883709 9.60559612
11.06399717 2.69666616 10.33760829
12.94260238 2.12208723 13.97182212
10.55839018 0.36702045 13.20596992
11.37579554 5.53967283 1.62902191
13.83754283 6.68714420 3.87296468
10.13650212 7.90925050 0.09948328
12.39995295 9.09845809 5.22759347
11.06270958 7.55596122 2.98356269
12.87446102 6.88627125 6.78333533
10.44877173 5.15049797 6.12767290
11.31558418 5.47592859 9.02843023
10.08933543 7.87268590 7.44720485
12.67839591 8.76602959 12.58809253
13.41755206 9.27359096 9.67094905
10.93282050 7.66258432 10.36922358
12.91602483 6.89611105 13.80863040
10.52742889 5.17226239 13.06447820
11.44600230 10.28150947 1.62869390
13.80594192 11.46080421 3.80464717
10.32886151 12.69383945 0.01596798
12.45317203 13.87646072 5.23368670
13.39023812 14.06220013 2.33072737
12.86324448 11.75220139 6.64887097
10.50148234 10.00021509 5.99576875
11.48334514 10.26385255 8.85261531
10.10338642 12.66291023 7.44325682
12.35792711 14.06174860 12.43601669
13.44192516 14.20022613 9.61970203
11.12831574 12.36764238 10.29324484
13.02878157 11.54749087 13.71668914
10.51259506 9.91343366 13.15988547
4.13754374 1.65981136 3.74135748
4.24418524 6.55375431 10.95852030
0.84182102 9.93182094 6.02529967
8.03169893 2.15093610 6.69507275
6.29430546 7.49325234 3.09429732
7.82845187 13.92874309 5.01049084
5.74278645 9.97194862 5.93052669
10.14626700 3.15835475 0.10104351
12.88421728 2.17432042 6.70707862
13.45791040 9.32838423 2.36620455
13.69759537 6.47326571 10.89040986
10.98383355 12.33877827 3.02307864
9.23179434 7.02115464 10.92707656
5.27155658 8.17090467 7.33539431
13.86083469 10.84491010 10.87736274
3.78665837 0.97729011 2.97619855
3.95323988 5.88256105 10.15720716
0.70111229 8.96950386 6.49632936
7.84185302 3.12735233 6.25908798
6.42872755 6.52239024 2.63769608
7.45696700 0.24676871 4.25991466
5.73684305 8.98116058 6.33556312
10.48564449 3.82840969 13.69940740
12.77760022 3.16011386 6.26624534
13.56595467 10.31538990 2.80343018
13.29717478 5.79184468 10.15736002
11.08479956 11.34592785 2.60800540
5.16922490 1.90804395 3.54391793
5.28347098 6.82893100 10.83099673
1.51286214 9.81994396 5.17680863
8.68683922 2.26531289 7.55562315
5.63124453 7.39806666 3.95153542
8.79130144 13.44416988 5.16450524
6.37994167 9.98676893 5.04992584
9.11920067 2.90268151 14.30364292
13.56434670 2.23244179 7.55375964
12.80787702 9.39158318 1.49504388
0.34528307 6.69782581 10.64871269
10.30463739 12.30531759 3.87166559
8.58754575 5.98476964 11.39007416
13.63702624 12.10500764 11.25079883
5.50877510 6.95063296 7.81183578
--------------------------------------------------------------------------------------------------------
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 384751. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23187. kBytes
fftplans : 32691. kBytes
grid : 88336. kBytes
one-center: 746. kBytes
wavefun : 209791. 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 1158.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1251
Maximum index for augmentation-charges 1318 (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 : 1413
total energy-change (2. order) : 0.6207968E+04 (-0.5093326E+05)
number of electron 1158.0000000 magnetization
augmentation part 1158.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -19798.52329212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.93878033
PAW double counting = 54027.30282013 -53014.99235274
entropy T*S EENTRO = -0.05742304
eigenvalues EBANDS = 243.10148028
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6207.96758882 eV
energy without entropy = 6208.02501186 energy(sigma->0) = 6207.98672983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1701
total energy-change (2. order) :-0.7341863E+04 (-0.7113623E+04)
number of electron 1158.0000000 magnetization
augmentation part 1158.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -19798.52329212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.93878033
PAW double counting = 54027.30282013 -53014.99235274
entropy T*S EENTRO = 0.01163569
eigenvalues EBANDS = -7098.83059733
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1133.89543006 eV
energy without entropy = -1133.90706575 energy(sigma->0) = -1133.89930862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.6373338E+03 (-0.6296337E+03)
number of electron 1158.0000000 magnetization
augmentation part 1158.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -19798.52329212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.93878033
PAW double counting = 54027.30282013 -53014.99235274
entropy T*S EENTRO = 0.01444234
eigenvalues EBANDS = -7736.16723450
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1771.22926057 eV
energy without entropy = -1771.24370291 energy(sigma->0) = -1771.23407468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.1898724E+02 (-0.1887929E+02)
number of electron 1158.0000000 magnetization
augmentation part 1158.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -19798.52329212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.93878033
PAW double counting = 54027.30282013 -53014.99235274
entropy T*S EENTRO = 0.01461685
eigenvalues EBANDS = -7755.15464634
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1790.21649789 eV
energy without entropy = -1790.23111475 energy(sigma->0) = -1790.22137018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.3968841E+00 (-0.3956709E+00)
number of electron 1157.9999827 magnetization
augmentation part 90.6337868 magnetization
Broyden mixing:
rms(total) = 0.88006E+01 rms(broyden)= 0.87919E+01
rms(prec ) = 0.10340E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -19798.52329212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.93878033
PAW double counting = 54027.30282013 -53014.99235274
entropy T*S EENTRO = 0.01461871
eigenvalues EBANDS = -7755.55153226
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1790.61338197 eV
energy without entropy = -1790.62800067 energy(sigma->0) = -1790.61825487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) : 0.1980723E+03 (-0.1005330E+03)
number of electron 1157.9999868 magnetization
augmentation part 66.0160293 magnetization
Broyden mixing:
rms(total) = 0.43539E+01 rms(broyden)= 0.43479E+01
rms(prec ) = 0.45625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8572
0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -21958.69736250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3362.01665951
PAW double counting = 72677.87286580 -71690.37393952
entropy T*S EENTRO = 0.02717040
eigenvalues EBANDS = -5513.58402121
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.54105155 eV
energy without entropy = -1592.56822194 energy(sigma->0) = -1592.55010834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.4316047E+01 (-0.6116657E+01)
number of electron 1157.9999866 magnetization
augmentation part 68.2734010 magnetization
Broyden mixing:
rms(total) = 0.19054E+01 rms(broyden)= 0.19052E+01
rms(prec ) = 0.20437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
1.0777 1.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -21815.39425918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3353.93702499
PAW double counting = 85030.67090470 -84029.07670001
entropy T*S EENTRO = 0.01383768
eigenvalues EBANDS = -5658.57338892
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1588.22500474 eV
energy without entropy = -1588.23884243 energy(sigma->0) = -1588.22961730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.8763525E+00 (-0.8347397E+00)
number of electron 1157.9999870 magnetization
augmentation part 68.4007633 magnetization
Broyden mixing:
rms(total) = 0.92409E+00 rms(broyden)= 0.92396E+00
rms(prec ) = 0.99800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
0.9541 0.9541 2.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -21893.53130319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3359.52317028
PAW double counting = 90684.12186312 -89678.14679800
entropy T*S EENTRO = 0.01187601
eigenvalues EBANDS = -5589.52503647
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.34865227 eV
energy without entropy = -1587.36052827 energy(sigma->0) = -1587.35261093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.1335524E+00 (-0.1502537E+00)
number of electron 1157.9999870 magnetization
augmentation part 68.1515512 magnetization
Broyden mixing:
rms(total) = 0.18105E+00 rms(broyden)= 0.18092E+00
rms(prec ) = 0.20472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
2.4138 1.0795 0.8855 0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -21999.88979406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3367.25623918
PAW double counting = 95900.79103841 -94890.75552870
entropy T*S EENTRO = 0.01183334
eigenvalues EBANDS = -5494.82646399
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.21509983 eV
energy without entropy = -1587.22693317 energy(sigma->0) = -1587.21904428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.4614863E-01 (-0.3285672E-01)
number of electron 1157.9999870 magnetization
augmentation part 68.2090041 magnetization
Broyden mixing:
rms(total) = 0.11595E+00 rms(broyden)= 0.11592E+00
rms(prec ) = 0.12726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.4303 1.1243 0.9784 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -22013.46620658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3368.28336884
PAW double counting = 96294.48106330 -95283.77389085
entropy T*S EENTRO = 0.01178242
eigenvalues EBANDS = -5482.99494158
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.26124847 eV
energy without entropy = -1587.27303089 energy(sigma->0) = -1587.26517594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1065330E-01 (-0.9337611E-02)
number of electron 1157.9999870 magnetization
augmentation part 68.2210762 magnetization
Broyden mixing:
rms(total) = 0.61970E-01 rms(broyden)= 0.61933E-01
rms(prec ) = 0.68780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.3965 1.7668 0.9330 0.9330 0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -22020.79635241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3368.72865573
PAW double counting = 96082.91340848 -95072.17359893
entropy T*S EENTRO = 0.01176076
eigenvalues EBANDS = -5476.15335140
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.27190177 eV
energy without entropy = -1587.28366253 energy(sigma->0) = -1587.27582202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.6657793E-02 (-0.1306641E-02)
number of electron 1157.9999870 magnetization
augmentation part 68.2123320 magnetization
Broyden mixing:
rms(total) = 0.28287E-01 rms(broyden)= 0.28279E-01
rms(prec ) = 0.32172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
2.6836 2.4021 0.9488 0.9686 0.9686 0.8615 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -22025.85467349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.03276151
PAW double counting = 95902.37759994 -94891.59315276
entropy T*S EENTRO = 0.01171256
eigenvalues EBANDS = -5471.45038331
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.27855956 eV
energy without entropy = -1587.29027213 energy(sigma->0) = -1587.28246375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) :-0.3555121E-02 (-0.5866814E-03)
number of electron 1157.9999870 magnetization
augmentation part 68.2147485 magnetization
Broyden mixing:
rms(total) = 0.96420E-02 rms(broyden)= 0.96365E-02
rms(prec ) = 0.11609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
2.6417 2.3422 1.0527 1.0527 0.9206 0.9206 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -22030.01229652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.28435934
PAW double counting = 95742.32383411 -94731.48635068
entropy T*S EENTRO = 0.01168753
eigenvalues EBANDS = -5467.60092445
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.28211468 eV
energy without entropy = -1587.29380221 energy(sigma->0) = -1587.28601053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.2728259E-03 (-0.2936830E-03)
number of electron 1157.9999870 magnetization
augmentation part 68.2180010 magnetization
Broyden mixing:
rms(total) = 0.73854E-02 rms(broyden)= 0.73751E-02
rms(prec ) = 0.86054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
2.7065 2.3450 0.9124 0.9124 1.0419 1.0419 0.9003 0.9003 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -22029.95473917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.27780288
PAW double counting = 95741.69344353 -94730.85357697
entropy T*S EENTRO = 0.01168536
eigenvalues EBANDS = -5467.65457911
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.28238751 eV
energy without entropy = -1587.29407287 energy(sigma->0) = -1587.28628263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) :-0.3909279E-04 (-0.2727764E-04)
number of electron 1157.9999870 magnetization
augmentation part 68.2167123 magnetization
Broyden mixing:
rms(total) = 0.44496E-02 rms(broyden)= 0.44485E-02
rms(prec ) = 0.52661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.7131 2.4059 1.8128 1.0209 0.9156 0.9156 0.9091 0.9091 0.9302 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -22030.24960596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.29577285
PAW double counting = 95739.02552372 -94728.18511794
entropy T*S EENTRO = 0.01168454
eigenvalues EBANDS = -5467.37825979
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.28242660 eV
energy without entropy = -1587.29411114 energy(sigma->0) = -1587.28632145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.5543922E-04 (-0.2237908E-04)
number of electron 1157.9999870 magnetization
augmentation part 68.2162878 magnetization
Broyden mixing:
rms(total) = 0.16550E-02 rms(broyden)= 0.16520E-02
rms(prec ) = 0.20492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
2.9888 2.4823 2.1679 1.0748 1.0748 0.8606 0.8606 0.8997 0.8997 0.8676
0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -22030.42770703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.30380122
PAW double counting = 95738.45815574 -94727.62043569
entropy T*S EENTRO = 0.01168265
eigenvalues EBANDS = -5467.20555491
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.28248204 eV
energy without entropy = -1587.29416469 energy(sigma->0) = -1587.28637626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.1005063E-04 (-0.4414412E-05)
number of electron 1157.9999870 magnetization
augmentation part 68.2160596 magnetization
Broyden mixing:
rms(total) = 0.13955E-02 rms(broyden)= 0.13949E-02
rms(prec ) = 0.16122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
3.0699 2.5639 2.1492 0.9151 0.9151 1.0927 1.0927 0.9646 0.8908 0.8908
0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -22030.59524584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.31372073
PAW double counting = 95740.16463937 -94729.32751828
entropy T*S EENTRO = 0.01168224
eigenvalues EBANDS = -5467.04734630
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.28249209 eV
energy without entropy = -1587.29417433 energy(sigma->0) = -1587.28638617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1428227E-05 (-0.2133409E-05)
number of electron 1157.9999870 magnetization
augmentation part 68.2160596 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1550.30810346
Ewald energy TEWEN = -47283.59543721
-Hartree energ DENC = -22030.60810658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.31442093
PAW double counting = 95741.63794862 -94730.80104157
entropy T*S EENTRO = 0.01168225
eigenvalues EBANDS = -5467.03497030
atomic energy EATOM = 67263.48490974
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1587.28249066 eV
energy without entropy = -1587.29417291 energy(sigma->0) = -1587.28638475
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -87.7503 2 -86.7260 3 -87.5546 4 -86.9504 5 -87.6901
6 -87.8877 7 -88.4003 8 -88.0998 9 -87.5262 10 -88.0747
11 -86.9189 12 -87.9454 13 -88.5306 14 -87.1828 15 -88.1946
16 -87.4869 17 -87.7840 18 -87.0528 19 -87.6886 20 -87.6918
21 -86.9500 22 -87.8800 23 -87.5071 24 -87.8716 25 -88.0612
26 -86.5873 27 -88.2353 28 -88.0201 29 -86.6364 30 -87.7381
31 -87.8700 32 -87.8449 33 -87.9272 34 -88.0708 35 -87.1552
36 -87.2375 37 -86.8054 38 -86.5501 39 -89.1590 40 -89.0190
41 -87.8925 42 -87.9950 43 -88.0045 44 -87.4393 45 -87.2510
46 -88.1039 47 -87.6061 48 -87.7689 49 -86.6105 50 -86.7610
51 -86.8147 52 -87.6666 53 -86.8408 54 -87.3803 55 -88.0855
56 -87.9706 57 -87.7687 58 -88.1121 59 -88.0992 60 -86.9828
61 -88.2008 62 -86.9458 63 -88.0752 64 -87.0531 65 -88.1811
66 -86.8714 67 -86.8186 68 -86.7567 69 -87.6921 70 -88.2938
71 -87.5329 72 -86.0579 73 -72.2974 74 -72.1047 75 -72.1810
76 -72.3685 77 -72.1529 78 -72.0484 79 -72.0042 80 -72.2046
81 -72.4551 82 -72.7924 83 -72.3006 84 -73.1247 85 -72.8507
86 -72.5515 87 -72.3632 88 -72.1137 89 -72.8150 90 -71.9941
91 -72.5295 92 -72.2794 93 -72.3207 94 -73.0290 95 -72.9378
96 -73.1066 97 -73.2261 98 -72.3697 99 -73.0157 100 -73.1782
101 -72.2703 102 -72.1180 103 -72.0361 104 -72.1313 105 -72.2268
106 -71.8290 107 -72.9058 108 -72.4345 109 -71.9164 110 -72.3154
111 -72.4021 112 -71.9202 113 -72.4140 114 -72.4481 115 -72.4758
116 -72.5649 117 -72.7156 118 -72.5579 119 -72.1077 120 -72.6246
121 -72.9689 122 -72.3590 123 -73.2157 124 -71.8332 125 -72.0410
126 -72.5154 127 -72.0938 128 -71.9554 129 -72.7073 130 -72.6145
131 -72.9237 132 -72.6985 133 -73.0808 134 -72.2825 135 -72.2091
136 -72.6683 137 -72.4712 138 -72.6415 139 -72.4692 140 -72.3923
141 -73.1613 142 -73.1962 143 -74.0026 144 -72.4716 145 -72.5213
146 -72.2128 147 -72.7152 148 -72.4322 149 -71.9748 150 -72.4889
151 -72.4311 152 -72.9264 153 -72.6023 154 -72.1713 155 -72.3541
156 -72.3291 157 -72.4025 158 -72.6673 159 -72.6808 160 -71.5456
161 -71.8713 162 -72.8181 163 -72.3131 164 -72.0560 165 -71.8744
166 -71.9644 167 -72.3505 168 -72.5280 169 -72.2328 170 -73.2762
171 -72.6818 172 -71.9517 173 -72.0110 174 -71.9580 175 -72.2435
176 -72.4468 177 -71.8221 178 -72.2819 179 -72.8193 180 -72.8020
181 -72.6858 182 -72.6190 183 -72.5710 184 -72.2822 185 -72.5302
186 -72.2349 187 -72.5655 188 -73.3255 189 -72.1307 190 -72.1455
191 -71.6073 192 -72.1461 193 -72.2031 194 -72.5994 195 -72.4553
196 -72.1725 197 -71.8197 198 -71.7876 199 -72.0009 200 -72.8826
201 -72.7839 202 -49.5494 203 -50.0914 204 -49.7756 205 -49.5402
206 -50.0376 207 -50.2536 208 -49.9597 209 -49.2857 210 -49.6714
211 -49.7894 212 -49.6262 213 -49.6757 214 -78.2687 215 -78.8918
216 -77.3911 217 -33.8986 218 -34.3155 219 -34.1880 220 -33.8728
221 -34.3521 222 -36.0295 223 -34.8812 224 -33.7243 225 -33.9421
226 -33.9379 227 -34.2406 228 -34.1502 229 -34.1279 230 -34.5372
231 -34.1422 232 -33.9878 233 -34.4152 234 -36.0128 235 -34.3334
236 -34.0223 237 -34.0863 238 -34.3271 239 -34.2928 240 -34.1963
241 -34.4370 242 -34.0119 243 -34.9628
E-fermi : 3.4277 XC(G=0): -9.3446 alpha+bet : -9.7764
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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238 -3.0655 2.00000
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240 -3.0122 2.00000
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286 -2.2117 2.00000
287 -2.1956 2.00000
288 -2.1659 2.00000
289 -2.1361 2.00000
290 -2.1284 2.00000
291 -2.1107 2.00000
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294 -2.0628 2.00000
295 -2.0464 2.00000
296 -2.0353 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1550.30810 1550.30810 1550.30810
Ewald -15028.83768-14568.92276-17686.53965 290.53979 -38.18085 -71.90606
Hartree 7989.54866 8172.98103 5868.09093 101.27165 -32.18373 -28.88813
E(xc) -5133.21830 -5131.30408 -5139.07786 1.73241 -0.03599 -0.43639
Local -9758.50236-10352.59324 -4965.19385 -354.72562 69.72700 101.53089
n-local -977.22061 -999.50792 -981.30947 -9.75113 1.07884 2.77960
augment 498.46676 495.95300 496.27810 -1.11883 -0.20264 -0.13547
Kinetic 20447.28601 20375.74412 20305.88454 -31.39047 -12.46867 -5.03954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -412.1694167 -457.3417512 -551.5591473 -3.4422046 -12.2660424 -2.0951081
in kB -222.0801223 -246.4193313 -297.1844050 -1.8546869 -6.6090401 -1.1288607
external PRESSURE = -255.2279529 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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-----------------------------------------------------------------------------------------------
0.174E+02 -.516E+01 -.101E+02 -.592E-12 0.963E-12 0.101E-11 -.173E+02 0.512E+01 0.101E+02 0.139E-03 -.407E-02 -.450E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.61755 1.47408 0.08611 -0.316798 0.255452 0.224212
4.02029 0.80497 5.42637 -0.154626 -1.059496 1.356961
0.71349 3.93180 1.84107 0.105922 -0.047255 -0.092437
3.08026 3.25304 3.66576 -0.945225 0.706529 0.031238
1.65017 1.52866 7.22950 0.961026 -0.778518 -0.485716
4.02321 0.85422 12.65479 -0.209875 -0.094051 -0.207904
0.73743 3.92787 9.04467 0.543363 -0.480388 -0.128829
3.14490 3.27950 10.86700 -0.185821 -0.562146 0.965526
1.65927 6.29710 0.03256 -0.142986 0.106387 0.104013
4.04042 5.61221 5.46599 -0.144711 -1.351167 -0.068217
0.77412 8.69945 1.82741 1.312122 -0.500678 -0.778674
3.12339 8.03128 3.67868 -0.578665 0.181730 -0.689149
1.63902 6.30688 7.30011 0.165378 -0.335270 -0.297427
4.03645 5.65496 12.63409 -0.429439 -0.768229 1.384727
0.73069 8.73971 9.08683 -0.612898 1.250475 0.421570
3.15863 8.12707 10.86941 -0.363621 0.957331 0.875538
1.71239 11.04570 0.05126 0.049326 0.159286 0.739261
3.98833 10.45480 5.42122 -1.113709 1.271907 -0.297016
0.69201 13.46431 1.82760 -0.326505 0.290233 -0.097566
3.03745 12.81166 3.65573 -0.219019 -0.545516 0.984673
1.60285 11.12968 7.26954 0.853962 1.654131 0.725034
4.08367 10.47673 12.62693 -0.215392 -0.074440 -0.120558
0.72088 13.56245 9.04404 -0.670395 0.266175 -0.389042
3.11981 12.88080 10.85592 -0.055471 -0.037305 0.073029
6.40323 1.45605 0.08064 -0.195760 -0.063892 0.156925
8.87874 1.05227 5.41468 2.280309 0.649842 -0.043136
5.51121 3.86169 1.84882 -1.007214 0.114779 -0.493443
7.96040 3.41249 3.62319 1.301347 -0.299219 -0.388558
6.39777 1.39786 7.26437 -1.109389 -0.872251 0.206526
8.84131 0.81476 12.68032 0.873160 -0.803106 -0.141779
5.56566 3.66658 9.10008 0.554775 -0.542055 -0.916071
7.87796 3.10225 10.99592 0.143322 0.054213 0.485948
6.39292 6.23447 0.06890 0.051914 0.657382 -0.783030
8.81535 5.76801 5.48059 0.240377 0.691435 -0.420219
5.52874 8.67330 1.83741 -0.770154 1.228745 -1.223833
7.97133 8.14551 3.67138 1.635367 -0.008598 0.248012
6.45049 6.00953 7.36157 3.103149 -4.393111 -0.818961
8.72472 5.47419 12.69000 -0.555401 -2.717062 4.067550
5.52698 8.86884 8.99655 -0.334827 2.412842 1.476491
7.97747 8.32536 10.74296 0.073541 1.467772 0.258660
6.45900 11.10114 0.04448 -0.046308 0.046875 0.600823
8.82403 10.55691 5.41101 0.237351 -0.340301 0.520255
5.44590 13.43414 1.84409 0.372853 -0.448846 -0.414197
7.87730 12.83012 3.48924 -0.337255 -0.821908 -1.799495
6.43603 11.17853 7.21294 0.319487 1.875595 0.412890
8.85536 10.54756 12.60700 0.407658 0.546498 0.108949
5.53636 13.45465 9.03959 0.211214 0.391889 -0.267867
7.94651 12.86547 10.88041 -0.027288 0.320677 -0.170354
11.21742 1.58627 0.06476 0.720283 -1.073812 0.642889
13.59325 0.98495 5.41432 0.320885 -1.514619 -1.244081
10.29302 4.03460 1.77361 0.663801 0.635200 1.012357
12.68160 3.40192 3.61751 -0.122722 -0.900328 -0.992381
11.19522 1.57980 7.30852 -0.646142 -1.387407 0.309530
13.59975 1.00513 12.68142 -0.526686 -0.302163 0.296862
10.26400 3.89591 9.15943 0.021094 -0.019805 0.058067
12.72401 3.31596 10.89069 -0.272495 -0.896481 1.007838
11.21722 6.37469 14.34333 0.648130 0.032609 0.694123
13.58612 5.75676 5.48792 0.036876 0.523820 -0.818046
10.33454 8.75900 1.76816 -0.906148 -1.265683 0.361656
12.69106 8.16440 3.63366 -0.701721 -0.933981 1.373877
11.17351 6.33552 7.35136 -0.142271 0.314096 0.040870
13.61535 5.67741 12.60121 0.097042 -0.784135 1.519483
10.31186 8.82770 9.04458 0.990648 0.135687 -0.350343
12.68168 8.05529 10.87462 -0.707006 0.885786 -0.433408
11.32118 11.09974 14.33083 -0.636683 1.244380 -1.012010
13.55365 10.57016 5.41716 -1.326257 0.367321 -0.280881
10.27925 13.50028 1.70763 -0.454689 1.687924 -1.061898
12.67766 12.94681 3.61062 1.029732 1.135812 1.010014
11.22242 11.16846 7.24504 0.326943 0.616973 0.114039
13.74447 10.24742 12.60319 -0.006164 -0.911702 0.996330
10.33257 13.53243 9.08232 0.356185 0.106750 0.020622
12.71539 13.11137 10.92041 -2.989357 4.109748 -0.709374
1.80785 0.58917 1.71189 -3.531398 -1.097805 -3.791537
0.52234 3.01109 0.22345 3.904148 -1.189376 3.680021
2.93813 4.10174 5.33253 3.206785 2.394639 -3.374872
3.82168 4.41813 2.43957 3.407650 -3.882260 0.638878
1.37254 2.77318 3.12200 3.163037 4.573338 -1.689378
3.33959 2.01931 6.65147 -4.020422 -4.486597 -0.948986
0.88287 0.37247 5.98761 -2.220113 4.502826 1.312097
1.84929 0.65841 8.87266 -3.391350 -1.226492 -3.599157
4.20848 1.73008 11.01871 -3.932901 1.599899 3.687130
0.59296 3.08774 7.37609 4.146922 -0.748416 4.262955
2.92875 4.15079 12.49587 3.448181 0.907057 -3.927056
3.98123 4.44207 9.67550 1.931029 -5.931537 0.245241
1.46148 2.74345 10.25737 2.913256 4.703408 -1.363674
3.30373 2.02045 13.89155 -2.780606 -4.446879 -1.209676
0.84295 0.30661 13.24790 -2.233358 4.706724 1.145121
1.85154 5.40936 1.67041 -3.522586 -1.262831 -3.607261
4.20448 6.48912 3.81058 -3.878674 1.068876 4.080132
0.57603 7.82133 0.18564 3.593866 -1.980038 3.556199
2.95041 8.89341 5.33596 3.369630 0.554807 -4.089862
3.85133 9.22102 2.44019 2.676070 -4.668058 1.321387
1.43449 7.51494 3.09645 3.827699 4.229297 -0.934470
3.34930 6.80538 6.72640 -2.756352 -4.055297 -0.846126
0.87208 5.13676 6.06931 -2.421688 4.778822 1.244842
1.80674 5.45148 8.94286 -3.047715 -1.429181 -3.541041
0.55952 7.84873 7.44205 3.311961 -2.913549 4.299795
3.01851 8.94207 12.52969 3.678517 1.842740 -3.991409
3.86221 9.36796 9.67130 3.374467 -4.494262 -0.110936
1.46551 7.59398 10.33112 3.511736 5.086650 -1.795940
3.33631 6.84034 13.86180 -3.087294 -4.614927 -0.991051
0.94139 5.14164 13.14040 -2.786278 4.382820 1.762476
1.91018 10.18223 1.68669 -3.152031 -0.801767 -4.069345
4.08744 11.27361 3.75372 -3.339102 2.146485 3.519266
0.55632 12.54455 0.17885 3.505151 -1.333906 3.744805
2.92054 13.67036 5.32322 2.931902 1.210263 -4.144417
3.74802 13.96657 2.39127 3.184322 -5.678579 0.253039
1.33596 12.31289 3.12419 3.644920 4.448369 -1.691985
3.28401 11.65313 6.66660 -2.876045 -4.567377 -0.904945
1.80213 10.27419 8.92570 -3.412240 -2.192756 -2.982465
4.19510 11.33518 10.96557 -3.190257 1.859696 3.971770
0.51033 12.66696 7.41051 3.497860 -1.284509 4.133672
2.94496 13.71606 12.51096 3.198828 1.682542 -3.658548
3.87893 14.07141 9.64281 2.511973 -4.822443 1.145048
1.41712 12.37581 10.28916 2.718700 4.104517 -0.889789
3.37659 11.63879 13.87504 -3.062224 -4.670178 -1.372257
1.06352 9.80680 13.19051 -3.746104 4.786984 0.776467
6.53601 0.58578 1.73337 -3.791746 -1.176467 -3.562676
9.19377 2.02772 3.85701 -4.893920 1.001551 2.686079
5.32243 2.98904 0.20434 3.483537 -1.432535 3.964638
7.68176 4.31007 5.22050 3.903126 1.873698 -3.952728
8.60562 4.57409 2.33884 2.568073 -4.265474 2.154365
6.32096 2.71289 3.06272 3.480790 5.251513 -1.371404
5.72761 0.25852 5.96481 -3.164949 4.237265 1.526269
6.69021 0.49658 8.85056 -4.164898 -1.464825 -3.125151
8.96663 1.63531 11.03815 -3.083397 2.026997 3.888817
5.19079 2.74051 7.54557 3.822733 0.111856 3.983534
7.78571 3.87289 12.71586 2.067837 1.648254 -4.192365
8.56214 4.36257 9.79383 4.712455 -4.328258 1.899203
6.18708 2.54156 10.42580 3.595334 4.578351 -1.413515
8.09916 1.98772 13.91697 -4.323261 -6.160709 -0.833853
5.70025 0.29797 13.21295 -2.687588 4.464735 1.187243
6.57171 5.38268 1.70208 -3.509102 -2.622868 -4.132389
9.12273 6.69651 3.88581 -3.350457 0.537408 3.969341
5.33001 7.78809 0.19507 3.567540 -1.564320 3.313464
7.73084 9.05193 5.28852 5.243484 0.746866 -3.543879
8.65605 9.30998 2.38159 3.625044 -4.304548 0.863170
7.99562 6.86643 6.73437 -1.963727 -4.774386 -1.316530
5.72661 5.00149 5.99243 -3.685292 3.830485 1.162983
6.88625 4.92945 8.77947 -5.526062 -0.361567 -3.067717
7.69540 9.13296 12.37758 3.949497 0.057193 -3.924018
8.66900 9.50203 9.55940 2.556331 -4.992195 1.131844
6.36688 7.62441 10.09689 3.340193 4.496396 -1.416626
8.06024 6.71079 13.89232 -2.810369 -3.700243 -0.480371
5.68246 5.07225 13.21404 -2.157429 4.394663 1.528378
6.63187 10.20035 1.68324 -3.446318 -1.112703 -4.067947
9.00537 11.35412 3.73096 -4.651710 0.350110 4.079292
5.31637 12.58361 0.18979 3.620222 -1.197108 3.827939
8.50269 13.86267 2.08602 3.175283 -3.560021 1.528812
6.17057 12.26892 3.08264 2.366226 4.369287 -1.797654
8.09880 11.76624 6.62826 -2.318245 -4.413575 -1.321285
6.61809 10.35427 8.86455 -3.638354 -2.736356 -3.200017
9.07794 11.42313 10.99771 -3.489874 1.212582 3.955723
5.30141 12.62227 7.38972 3.604182 -1.376881 4.126002
7.78218 13.66119 12.55538 2.997191 2.057294 -3.839677
8.65747 14.08266 9.69414 2.964480 -4.939787 0.966073
6.26460 12.27251 10.27892 2.889458 4.620139 -0.774594
8.14534 11.69662 13.87919 -2.612655 -4.875895 -1.075991
5.78563 9.95158 13.15090 -3.411557 4.366638 1.552864
11.24391 0.74827 1.72834 -2.629393 -2.262631 -4.030127
13.79626 1.88657 3.78438 -3.933203 1.390591 3.297983
12.44945 4.28049 5.25833 3.387826 2.385841 -3.774800
13.42794 4.55470 2.38208 2.666844 -4.274857 1.377932
11.01178 2.84584 3.01229 3.869762 4.975518 -0.868221
10.49134 0.42814 6.06689 -2.818938 4.408560 1.230139
11.42037 0.67930 8.92564 -4.015535 -1.701558 -3.445113
13.87808 1.89851 11.08723 -3.787709 1.499651 3.195369
10.07530 3.07355 7.49618 3.849537 -0.258045 4.383211
12.52270 4.19448 12.51762 3.357637 0.768213 -3.987619
13.41182 4.45884 9.60560 3.024126 -6.166509 -0.257846
11.06400 2.69667 10.33761 2.473481 4.782591 -1.007963
12.94260 2.12209 13.97182 -3.044854 -4.596316 -1.862942
10.55839 0.36702 13.20597 -4.756242 4.446964 1.230388
11.37580 5.53967 1.62902 -3.079753 -1.268975 -3.819447
13.83754 6.68714 3.87296 -3.777926 0.538651 4.078700
10.13650 7.90925 0.09948 3.080486 -1.566359 3.745750
12.39995 9.09846 5.22759 3.585289 0.525754 -3.413035
11.06271 7.55596 2.98356 2.306371 4.803350 -1.249972
12.87446 6.88627 6.78334 -2.919299 -4.221719 -1.229897
10.44877 5.15050 6.12767 -2.730313 4.580138 1.119931
11.31558 5.47593 9.02843 -3.149427 -1.504662 -3.657706
10.08934 7.87269 7.44720 3.245026 -1.384202 3.625977
12.67840 8.76603 12.58809 2.692376 3.432772 -4.031213
13.41755 9.27359 9.67095 2.711656 -5.966492 -0.778567
10.93282 7.66258 10.36922 5.690522 5.391744 -2.635901
12.91602 6.89611 13.80863 -3.291871 -5.125836 -0.372119
10.52743 5.17226 13.06448 -2.752911 5.671408 1.144329
11.44600 10.28151 1.62869 -4.086168 -1.854247 -4.878731
13.80594 11.46080 3.80465 -3.702063 1.704076 4.035162
10.32886 12.69384 0.01597 2.853387 -2.816204 3.340935
12.45317 13.87646 5.23369 3.937156 1.120684 -3.808020
13.39024 14.06220 2.33073 3.302626 -4.081002 0.981657
12.86324 11.75220 6.64887 -3.367716 -4.390296 -0.989919
10.50148 10.00022 5.99577 -3.440062 4.496545 1.238043
11.48335 10.26385 8.85262 -3.921200 -1.362375 -3.462583
10.10339 12.66291 7.44326 3.512885 -1.510242 3.511869
12.35793 14.06175 12.43602 5.158403 1.072204 -3.004851
13.44193 14.20023 9.61970 3.308703 -3.779455 0.600219
11.12832 12.36764 10.29324 1.915598 4.854975 -1.426229
13.02878 11.54749 13.71669 -2.905065 -4.264404 -1.214592
10.51260 9.91343 13.15989 -2.250844 4.581367 0.827473
4.13754 1.65981 3.74136 -2.297600 1.517408 2.524313
4.24419 6.55375 10.95852 -2.344288 1.464266 2.421246
0.84182 9.93182 6.02530 -1.887682 3.587860 -0.407243
8.03170 2.15094 6.69507 -2.114621 -2.864957 -0.195392
6.29431 7.49325 3.09430 2.007016 3.772186 0.449377
7.82845 13.92874 5.01049 0.098987 -0.799165 -0.432825
5.74279 9.97195 5.93053 -2.200414 3.598935 -0.486097
10.14627 3.15835 0.10104 2.781533 -1.057843 2.856225
12.88422 2.17432 6.70708 -2.186560 -3.082788 0.268584
13.45791 9.32838 2.36620 2.237334 -3.486919 -0.185327
13.69760 6.47327 10.89041 -2.222936 1.676067 2.902949
10.98383 12.33878 3.02308 2.330926 3.573011 0.093873
9.23179 7.02115 10.92708 -4.497142 4.823976 -1.846578
5.27156 8.17090 7.33539 -1.849438 3.523449 4.240163
13.86083 10.84491 10.87736 1.489173 -3.002779 4.572672
3.78666 0.97729 2.97620 -0.357734 0.452845 -0.016449
3.95324 5.88256 10.15721 -0.195363 0.383444 -0.064830
0.70111 8.96950 6.49633 -0.065516 -0.012650 -0.338154
7.84185 3.12735 6.25909 -0.064768 -0.078787 0.365964
6.42873 6.52239 2.63770 0.104019 -0.128723 0.234106
7.45697 0.24677 4.25991 0.203508 0.553750 -0.712606
5.73684 8.98116 6.33556 0.516976 0.836369 -1.301695
10.48564 3.82841 13.69941 0.443519 -0.429763 0.094471
12.77760 3.16011 6.26625 -0.016665 -0.084040 0.216063
13.56595 10.31539 2.80343 0.123208 0.184636 -0.040838
13.29717 5.79184 10.15736 -0.463303 0.616216 -0.009227
11.08480 11.34593 2.60801 -0.108119 0.239855 0.418892
5.16922 1.90804 3.54392 0.011685 -0.227150 0.387262
5.28347 6.82893 10.83100 -0.097964 -0.222121 0.465484
1.51286 9.81994 5.17681 -0.459552 0.272272 -0.086045
8.68684 2.26531 7.55562 -0.603723 -0.317681 0.058967
5.63124 7.39807 3.95154 0.483203 0.281529 0.071244
8.79130 13.44417 5.16451 1.159889 0.052020 -0.248357
6.37994 9.98677 5.04993 -0.767679 0.674793 -0.188381
9.11920 2.90268 14.30364 -0.138055 0.306894 0.376107
13.56435 2.23244 7.55376 -0.719395 -0.465492 0.062320
12.80788 9.39158 1.49504 0.944652 -0.611652 0.004132
0.34528 6.69783 10.64871 0.026985 -0.337488 0.273035
10.30464 12.30532 3.87167 0.823525 0.546518 0.079015
8.58755 5.98477 11.39007 -1.506138 -2.022335 0.040837
13.63703 12.10501 11.25080 0.291384 1.526360 0.612901
5.50878 6.95063 7.81184 -0.105491 -2.391205 1.120911
-----------------------------------------------------------------------------------
total drift: 0.066236 -0.037992 0.015638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1587.2824906641 eV
energy without entropy= -1587.2941729113 energy(sigma->0) = -1587.28638475
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1643888E+03 (-0.5220523E+04)
number of electron 1158.0000137 magnetization
augmentation part 75.9303984 magnetization
free energy = -0.142289369486E+04 energy without entropy= -0.142290529067E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.3503256E+03 (-0.3654311E+03)
number of electron 1158.0000131 magnetization
augmentation part 82.8773820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6991
0.6991
free energy = -0.177321931165E+04 energy without entropy= -0.177323090746E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.3281266E+02 (-0.9447309E+01)
number of electron 1158.0000128 magnetization
augmentation part 78.1414038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
1.0975 1.0975
free energy = -0.174040665577E+04 energy without entropy= -0.174041825158E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.9596396E+01 (-0.5161586E+01)
number of electron 1158.0000124 magnetization
augmentation part 74.2909589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
0.8022 1.2618 1.2618
free energy = -0.173081026004E+04 energy without entropy= -0.173082186264E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.1325807E+00 (-0.6805309E+00)
number of electron 1158.0000127 magnetization
augmentation part 75.5636568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
1.5284 1.5284 0.9162 0.9162
free energy = -0.173067767930E+04 energy without entropy= -0.173068927520E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.6582430E+00 (-0.2904198E+00)
number of electron 1158.0000126 magnetization
augmentation part 75.1458805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
1.9645 1.5386 0.8767 0.9048 0.9048
free energy = -0.173001943633E+04 energy without entropy= -0.173003103701E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) : 0.2275913E-01 (-0.3121322E-01)
number of electron 1158.0000126 magnetization
augmentation part 75.0813918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
2.1961 1.4824 1.0228 1.0228 0.9499 0.7906
free energy = -0.172999667720E+04 energy without entropy= -0.173000836186E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) : 0.4004654E-02 (-0.2136550E-01)
number of electron 1158.0000126 magnetization
augmentation part 75.0028880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
2.3943 1.1933 1.1933 0.9295 0.9295 0.9467 0.9467
free energy = -0.172999267255E+04 energy without entropy= -0.173000464494E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) : 0.6114598E-02 (-0.3590150E-02)
number of electron 1158.0000126 magnetization
augmentation part 74.9302825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
2.3815 1.4992 1.4992 0.9889 0.9889 0.9389 0.9389 0.7258
free energy = -0.172998655795E+04 energy without entropy= -0.172999868223E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.2585939E-02 (-0.1269529E-02)
number of electron 1158.0000126 magnetization
augmentation part 74.9451330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.7608 1.9564 1.3635 0.9410 0.9410 0.9315 0.9315 0.8696 0.8279
free energy = -0.172998397201E+04 energy without entropy= -0.172999646223E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.8912993E-03 (-0.2491239E-03)
number of electron 1158.0000126 magnetization
augmentation part 74.9615858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
2.6013 2.2457 0.9732 0.9732 1.3165 1.0054 1.0054 1.1337 0.8415 0.7883
free energy = -0.172998308071E+04 energy without entropy= -0.172999598226E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.4188390E-04 (-0.3735973E-03)
number of electron 1158.0000126 magnetization
augmentation part 74.9747737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
2.5997 2.5997 0.9829 0.9829 1.2833 1.2833 0.9885 0.9885 0.8807 0.8807
0.8350
free energy = -0.172998312260E+04 energy without entropy= -0.172999644394E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.1570873E-03 (-0.8164033E-04)
number of electron 1158.0000126 magnetization
augmentation part 74.9695300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
3.5998 2.6244 1.7293 1.4317 0.9694 0.9694 1.0064 1.0064 0.8934 0.8934
0.8225 0.8225
free energy = -0.172998296551E+04 energy without entropy= -0.172999660805E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.8528231E-04 (-0.1467806E-04)
number of electron 1158.0000126 magnetization
augmentation part 74.9699363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
3.7242 2.5519 1.9605 0.9420 0.9420 1.3373 0.9606 0.9606 0.9488 0.9488
0.9601 0.9601 0.7967
free energy = -0.172998288023E+04 energy without entropy= -0.172999719880E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.1205823E-04 (-0.2158461E-04)
number of electron 1158.0000126 magnetization
augmentation part 74.9691984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
3.7488 2.5607 1.9563 0.9409 0.9409 1.3441 0.9614 0.9614 0.9572 0.9572
0.8002 0.9515 0.9515 0.0776
free energy = -0.172998286817E+04 energy without entropy= -0.172999756288E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.7907394E-05 (-0.3061987E-05)
number of electron 1158.0000126 magnetization
augmentation part 74.9691984 magnetization
free energy = -0.172998286026E+04 energy without entropy= -0.172999774141E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -87.6751 2 -87.0846 3 -87.6982 4 -87.0229 5 -87.4691
6 -87.5680 7 -87.1231 8 -87.4578 9 -87.4756 10 -87.1150
11 -86.8718 12 -87.2618 13 -87.1175 14 -86.9231 15 -87.1884
16 -86.6561 17 -87.4917 18 -86.7904 19 -87.7524 20 -87.5551
21 -86.9531 22 -87.5431 23 -87.4338 24 -87.5128 25 -87.5275
26 -86.9131 27 -87.4717 28 -87.4384 29 -86.9084 30 -87.7368
31 -87.2474 32 -87.6479 33 -87.5552 34 -87.4353 35 -87.0537
36 -86.9031 37 -86.2729 38 -86.6413 39 -87.1006 40 -87.0837
41 -87.8000 42 -87.4311 43 -87.5393 44 -87.3769 45 -86.9765
46 -87.8441 47 -87.6278 48 -87.7179 49 -87.4674 50 -87.1778
51 -87.2816 52 -87.7532 53 -87.0750 54 -87.6704 55 -87.3143
56 -87.4297 57 -87.5535 58 -87.4549 59 -87.5727 60 -86.9387
61 -87.5305 62 -86.8507 63 -87.5812 64 -86.5355 65 -87.6340
66 -86.7935 67 -87.3438 68 -86.9830 69 -87.7648 70 -87.1364
71 -87.8230 72 -86.6275 73 -72.7301 74 -72.7431 75 -72.5260
76 -72.6159 77 -72.9894 78 -73.0249 79 -72.6305 80 -72.4441
81 -72.6110 82 -72.3221 83 -72.5731 84 -72.4638 85 -72.5745
86 -72.7515 87 -72.8715 88 -72.5392 89 -72.1658 90 -72.6441
91 -72.1431 92 -72.5566 93 -72.8471 94 -72.1527 95 -72.5409
96 -72.2325 97 -72.2040 98 -72.7288 99 -72.2766 100 -72.5903
101 -72.9045 102 -72.7116 103 -72.4924 104 -72.7540 105 -72.5047
106 -72.6724 107 -72.7497 108 -72.8777 109 -72.7455 110 -72.2063
111 -72.4876 112 -72.6804 113 -72.5860 114 -72.7519 115 -72.5250
116 -72.7543 117 -72.5948 118 -72.6302 119 -72.8852 120 -72.6460
121 -72.7648 122 -72.9469 123 -72.7098 124 -72.9172 125 -72.9172
126 -72.8848 127 -72.5943 128 -72.7518 129 -72.6259 130 -72.8089
131 -73.0385 132 -72.7893 133 -72.7218 134 -72.6263 135 -72.5218
136 -72.6447 137 -73.0021 138 -72.8534 139 -72.1848 140 -72.9028
141 -72.8933 142 -72.4429 143 -72.6613 144 -73.1834 145 -72.8114
146 -72.8446 147 -72.6661 148 -72.7618 149 -72.9867 150 -73.0705
151 -72.5580 152 -72.4479 153 -72.9533 154 -73.0084 155 -72.8204
156 -72.9970 157 -72.8063 158 -73.0658 159 -72.8668 160 -73.3091
161 -72.6947 162 -72.6116 163 -72.9753 164 -73.2995 165 -73.3874
166 -73.0799 167 -72.8062 168 -72.4957 169 -72.6055 170 -72.5052
171 -72.6974 172 -73.2537 173 -73.2674 174 -72.7078 175 -72.7031
176 -72.5743 177 -72.2729 178 -72.6862 179 -72.5469 180 -72.6631
181 -72.2869 182 -72.5891 183 -72.5407 184 -72.2590 185 -72.8842
186 -72.9115 187 -72.7774 188 -72.6563 189 -72.6749 190 -72.8253
191 -73.1174 192 -73.1851 193 -73.1582 194 -72.8789 195 -72.7610
196 -72.8519 197 -73.3308 198 -72.5093 199 -73.3080 200 -72.7895
201 -72.9907 202 -49.8659 203 -49.6447 204 -49.6851 205 -49.8727
206 -49.7836 207 -50.0524 208 -49.5715 209 -50.1964 210 -49.8312
211 -49.7522 212 -49.4956 213 -49.9647 214 -77.7162 215 -77.0417
216 -77.1851 217 -33.3465 218 -33.0099 219 -32.9994 220 -33.5181
221 -33.1192 222 -35.3123 223 -33.3003 224 -33.8358 225 -33.2528
226 -33.1392 227 -33.0658 228 -33.3832 229 -33.3960 230 -33.1663
231 -33.5579 232 -33.6961 233 -33.5076 234 -35.5337 235 -33.6023
236 -33.7236 237 -33.6231 238 -33.6501 239 -33.1070 240 -33.8885
241 -31.5943 242 -31.8230 243 -31.3482
E-fermi : 3.2272 XC(G=0): -9.1170 alpha+bet : -9.7764
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3302 2.00000
2 -21.4996 2.00000
3 -21.2480 2.00000
4 -18.1543 2.00000
5 -17.9105 2.00000
6 -17.8728 2.00000
7 -17.8194 2.00000
8 -17.7496 2.00000
9 -17.7383 2.00000
10 -17.7018 2.00000
11 -17.6716 2.00000
12 -17.6536 2.00000
13 -17.6136 2.00000
14 -17.5888 2.00000
15 -17.5472 2.00000
16 -17.5054 2.00000
17 -17.4903 2.00000
18 -17.4574 2.00000
19 -17.4482 2.00000
20 -17.4282 2.00000
21 -17.4163 2.00000
22 -17.4003 2.00000
23 -17.3464 2.00000
24 -17.3394 2.00000
25 -17.3061 2.00000
26 -17.2777 2.00000
27 -17.2478 2.00000
28 -17.2399 2.00000
29 -17.2000 2.00000
30 -17.1680 2.00000
31 -17.1471 2.00000
32 -17.1380 2.00000
33 -17.1089 2.00000
34 -17.1000 2.00000
35 -17.0805 2.00000
36 -17.0544 2.00000
37 -17.0129 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 1550.30810 1550.30810 1550.30810
Ewald -14624.71571-14508.19467-15455.39021 406.31831 167.86967 -136.64468
Hartree 7914.32748 8700.32431 7522.81789 143.03340 34.29776 -64.46305
E(xc) -5233.29892 -5227.75316 -5231.01028 1.13635 0.07030 -0.47261
Local -10062.61816-11047.17527 -8866.84415 -512.96325 -184.43506 197.78980
n-local -1021.32031 -1137.66155 -1103.32118 -0.90205 7.51612 0.90447
augment 555.30237 567.03573 559.54301 -1.39507 -1.66440 0.48067
Kinetic 20649.93145 20807.42957 20673.73304 -32.37905 -34.33987 8.80174
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -272.0836957 -295.6869382 -350.1637836 2.8486479 -10.6854756 6.3963289
in kB -146.6008344 -159.3184470 -188.6709997 1.5348739 -5.7574182 3.4463923
external PRESSURE = -164.8634271 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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0.699E+01 0.446E+01 -.302E+02 -.899E+01 -.499E+01 0.328E+02 0.314E+01 0.132E+01 -.337E+01 0.241E-03 0.115E-02 -.207E-02
-.348E+02 0.112E+02 -.112E+02 0.391E+02 -.131E+02 0.119E+02 -.413E+01 0.236E+01 -.117E+01 -.457E-02 0.286E-02 -.142E-02
-.872E+01 -.238E-02 0.364E+02 0.109E+02 0.880E-01 -.399E+02 -.322E+01 0.881E+00 0.375E+01 0.159E-02 0.364E-02 -.156E-02
0.219E+02 -.626E+01 -.586E+01 -.232E+02 0.558E+01 0.596E+01 0.381E+01 0.569E+00 0.104E+01 -.276E-03 -.805E-03 0.104E-02
-.751E+01 0.383E+00 -.262E+02 0.971E+01 -.414E-01 0.289E+02 -.328E+01 -.102E+01 -.348E+01 -.659E-03 -.437E-03 -.220E-06
0.515E+01 -.145E+01 0.272E+02 -.722E+01 0.178E+01 -.300E+02 0.315E+01 -.109E+01 0.361E+01 -.573E-03 0.517E-03 -.105E-03
-.272E+02 0.117E+02 0.240E+01 0.289E+02 -.112E+02 -.258E+01 -.396E+01 -.331E+00 0.134E+01 -.692E-03 -.141E-03 0.155E-03
0.702E+01 -.382E+01 -.316E+02 -.891E+01 0.359E+01 0.341E+02 0.314E+01 0.101E+01 -.337E+01 -.313E-02 0.229E-02 0.102E-02
0.141E+02 0.126E+02 0.972E+01 -.144E+02 -.133E+02 -.949E+01 0.174E+00 -.923E+00 0.263E+01 0.108E-02 -.243E-03 0.142E-02
-.745E+01 -.183E+02 -.664E+01 0.705E+01 0.192E+02 0.655E+01 -.188E+01 0.178E+01 -.496E+00 -.718E-04 -.789E-05 0.117E-03
0.929E+01 0.153E+02 -.123E+02 -.905E+01 -.160E+02 0.123E+02 0.195E+01 -.169E+01 -.751E+00 -.363E-02 0.256E-02 0.124E-02
-----------------------------------------------------------------------------------------------
0.119E+02 -.216E+02 -.441E+02 0.533E-14 -.778E-12 -.258E-12 -.120E+02 0.216E+02 0.440E+02 0.110E-01 0.746E-02 0.163E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.60226 1.48640 0.09692 -0.383403 -0.156183 -0.156833
4.01283 0.75386 5.49184 -1.193386 0.621351 -1.234268
0.71860 3.92952 1.83661 1.026507 0.195751 -0.444600
3.03466 3.28713 3.66726 1.925393 1.181658 0.295571
1.69653 1.49110 7.20607 -3.434474 0.185564 1.696582
4.01308 0.84968 12.64476 -0.883179 0.325190 -0.097341
0.76364 3.90469 9.03845 1.078205 0.254764 -0.145634
3.13594 3.25238 10.91358 0.816201 0.290561 -1.190198
1.65238 6.30223 0.03758 -1.193249 -0.787147 0.468366
4.03344 5.54702 5.46270 -0.697905 2.326673 0.527563
0.83742 8.67529 1.78985 1.031273 -0.000183 -0.244662
3.09547 8.04005 3.64544 2.896150 -0.094628 1.603365
1.64700 6.29071 7.28576 -0.424540 -0.022637 0.709809
4.01574 5.61790 12.70089 -0.412465 0.251456 -1.542887
0.70112 8.80003 9.10717 1.860493 -1.471058 -0.931171
3.14109 8.17326 10.91165 1.297226 0.386592 -1.801309
1.71477 11.05339 0.08692 -1.415301 -0.092411 -0.720941
3.93460 10.51616 5.40689 -0.811295 -1.264911 -0.494257
0.67626 13.47831 1.82290 2.517125 -0.745275 -0.974794
3.02688 12.78534 3.70324 1.304634 0.972887 -0.939896
1.64405 11.20948 7.30452 -1.895810 -1.862257 0.319419
4.07328 10.47314 12.62112 -1.058703 0.876490 -0.319107
0.68853 13.57529 9.02527 1.760917 -0.208835 0.508230
3.11713 12.87900 10.85944 0.667498 0.078261 0.176230
6.39378 1.45297 0.08821 -2.378226 -0.578117 0.786544
8.98875 1.08362 5.41260 -4.011248 0.481922 -0.724376
5.46262 3.86723 1.82501 1.879506 -0.569489 -0.014202
8.02318 3.39805 3.60444 -0.844930 0.971950 0.478871
6.34425 1.35578 7.27433 -0.776680 0.475061 0.335439
8.88343 0.77602 12.67348 -4.288215 0.943053 -1.068778
5.59242 3.64043 9.05589 -0.242992 0.391207 2.084878
7.88488 3.10486 11.01937 0.940282 1.273305 -0.651107
6.39543 6.26618 0.03112 -2.095895 -0.325594 1.456163
8.82695 5.80137 5.46031 -0.322163 -0.229780 0.256185
5.49159 8.73258 1.77837 1.238783 -1.332697 0.810050
8.05022 8.14509 3.68335 0.821262 0.134999 0.553719
6.60019 5.79759 7.32206 -4.463615 3.960932 -1.437217
8.69793 5.34311 12.88623 0.097949 2.681537 -4.028229
5.51082 8.98524 9.06778 0.362299 -2.358414 -0.305424
7.98102 8.39617 10.75544 -1.951253 1.267314 -2.187840
6.45676 11.10340 0.07347 -1.113118 -0.147815 -0.568596
8.83548 10.54050 5.43611 -1.741348 0.331156 -0.149073
5.46388 13.41249 1.82410 0.435101 0.272533 -0.435745
7.86103 12.79047 3.40243 1.213546 -0.111495 1.792643
6.45144 11.26902 7.23286 -0.228115 -2.577903 -0.625017
8.87502 10.57393 12.61226 -1.157432 -0.658574 0.034032
5.54655 13.47356 9.02666 -0.004847 -1.024854 1.318582
7.94519 12.88094 10.87219 0.477515 0.156040 0.223211
11.25217 1.53447 0.09577 -1.202135 0.076019 -0.733412
13.60873 0.91188 5.35430 -0.340339 2.002547 1.351556
10.32504 4.06525 1.82245 0.310309 0.392123 -0.000667
12.67568 3.35848 3.56964 2.712096 1.228869 1.731906
11.16405 1.51287 7.32346 -0.579041 1.466886 1.212231
13.57434 0.99055 12.69574 1.338698 1.410452 -0.459552
10.26502 3.89495 9.16223 1.882259 0.605618 0.193470
12.71086 3.27271 10.93931 0.756690 1.335339 -1.499124
11.24849 6.37627 14.37682 -2.278511 0.014470 0.173921
13.58790 5.78203 5.44845 -0.592967 -0.251328 1.376069
10.29082 8.69794 1.78560 2.184340 0.116041 -1.353301
12.65721 8.11934 3.69994 1.333139 0.750196 -0.827188
11.16665 6.35067 7.35333 -0.602891 -0.674046 0.367303
13.62003 5.63959 12.67452 -0.816845 0.450802 -1.117737
10.35966 8.83424 9.02768 -0.254334 -0.692930 -0.117847
12.64757 8.09802 10.85371 3.748591 1.121516 0.632799
11.29047 11.15977 14.28201 0.050070 -1.865358 0.232539
13.48967 10.58789 5.40361 -0.545029 -0.765446 -0.506646
10.25731 13.58171 1.65640 1.047867 -2.529516 0.662757
12.72734 13.00161 3.65935 0.825124 -0.878857 -0.468082
11.23819 11.19822 7.25055 -2.440868 -1.103107 0.716755
13.74417 10.20344 12.65126 -0.255440 1.697839 0.485679
10.34975 13.53758 9.08331 -0.351739 -0.632283 -0.805665
12.57118 13.30964 10.88619 4.561646 -3.254082 -1.015694
1.63748 0.53621 1.52897 -1.727661 -0.864087 -1.485812
0.71068 2.95371 0.40098 1.506046 -0.861939 1.648446
3.09283 4.21726 5.16972 0.541289 -0.433087 -2.311710
3.98608 4.23084 2.47040 0.423075 -1.669655 0.465744
1.52513 2.99381 3.04050 0.455964 2.108129 -0.699723
3.14563 1.80287 6.60569 0.849085 -2.003013 -0.852328
0.77576 0.58970 6.05091 -0.955119 1.570133 -0.267585
1.68568 0.59925 8.69902 -1.635240 -0.911986 -1.884888
4.01875 1.80726 11.19659 -1.498685 0.508347 1.853904
0.79302 3.05163 7.58175 2.093004 -2.040666 0.803852
3.09510 4.19455 12.30642 1.295375 0.593261 -0.675040
4.07439 4.15591 9.68733 1.069376 -2.554322 0.551243
1.60203 2.97036 10.19158 1.797116 1.697365 0.522064
3.16958 1.80592 13.83320 -1.665950 -2.059869 -0.128894
0.73521 0.53367 13.30315 -1.549941 2.317128 0.243527
1.68160 5.34844 1.49639 -1.811654 -0.933769 -1.556676
4.01737 6.54068 4.00742 -1.798924 0.925613 1.550879
0.74941 7.72581 0.35720 1.994632 -1.059240 1.321070
3.11297 8.92017 5.13866 1.122355 1.332862 -2.133383
3.98043 8.99582 2.50393 0.623136 -1.531927 -0.291986
1.61914 7.71897 3.05137 0.014454 1.743468 -1.434176
3.21633 6.60975 6.68558 -1.433627 -2.568936 -0.663141
0.75525 5.36730 6.12936 -1.831197 2.124745 -0.289559
1.65971 5.38253 8.77203 -1.578752 -1.077152 -1.541899
0.71930 7.70818 7.64948 1.530866 -0.288530 1.713216
3.19597 9.03097 12.33714 1.348428 1.659831 -0.634953
4.02500 9.15114 9.66595 -0.330647 -1.311460 1.805209
1.63493 7.83938 10.24448 0.609323 2.443059 -0.405375
3.18737 6.61770 13.81398 -1.334652 -1.961597 0.187052
0.80697 5.35308 13.22543 -0.936907 1.787482 1.237319
1.75812 10.14356 1.49037 -0.941721 -1.163602 -1.282495
3.92635 11.37716 3.92350 -1.832088 0.911722 1.554463
0.72542 12.48020 0.35951 1.580500 -0.484596 2.105979
3.06198 13.72875 5.12328 1.242189 0.354827 -1.106217
3.90164 13.69263 2.40348 1.055508 -2.204150 0.685140
1.51180 12.52749 3.04256 0.639001 2.049367 -0.581099
3.14526 11.43279 6.62294 -0.350751 -1.087686 -0.100611
1.63752 10.16841 8.78182 -1.327361 0.200535 -1.766862
4.04120 11.42490 11.15718 -1.549282 0.895066 1.843686
0.67908 12.60499 7.60993 1.542154 -0.460260 1.699057
3.09928 13.79723 12.33446 1.551487 0.863277 -1.687367
4.00011 13.83876 9.69805 1.568608 -2.214508 0.032926
1.54827 12.57383 10.24624 1.352139 2.290466 -0.627635
3.22886 11.41349 13.80884 -1.212916 -1.940537 -0.313660
0.88280 10.03773 13.22797 0.080293 2.104329 1.793379
6.35309 0.52902 1.56150 -1.745661 -1.089348 -1.492455
8.95767 2.07604 3.98659 -0.553107 0.005837 0.977721
5.49048 2.91993 0.39560 1.486498 -1.220448 1.418839
7.87006 4.40046 5.02981 1.962529 0.794840 -1.304910
8.72951 4.36831 2.44278 2.660625 -1.356272 -0.056449
6.48888 2.96624 2.99656 0.896790 2.021648 -0.527124
5.57493 0.46294 6.03844 -1.822547 1.523996 1.188980
6.48929 0.42591 8.69979 -1.537885 -0.304972 -1.249048
8.81788 1.73310 11.22576 -0.856666 -0.055741 2.090667
5.37521 2.74591 7.73774 1.081737 -2.154504 -0.322032
7.88547 3.95241 12.51360 0.095526 -1.550926 -0.498472
8.78949 4.15377 9.88545 0.259137 -2.042960 0.619797
6.36053 2.76243 10.35760 1.707788 1.949971 -0.415031
7.89059 1.69051 13.87675 0.535371 -1.889965 -0.948912
5.57059 0.51336 13.27022 -1.732598 2.021707 0.163015
6.40242 5.25614 1.50273 -1.386115 -0.081075 -2.012632
8.96110 6.72244 4.07730 -0.842389 0.998743 1.022941
5.50212 7.71263 0.35492 1.417311 -0.631478 1.050334
7.98380 9.08796 5.11756 2.229518 0.650084 -1.215789
8.83093 9.10232 2.42323 0.621958 -2.042639 0.820522
7.90089 6.63610 6.67085 0.222465 -2.832100 -0.967571
5.54882 5.18628 6.04853 -0.566288 0.398462 -0.228318
6.61966 4.91201 8.63147 -0.275059 -3.107864 1.429046
7.88593 9.13572 12.18828 1.701613 2.197734 0.660332
8.79232 9.26120 9.61401 2.680853 -0.105357 -1.362328
6.52801 7.84133 10.02855 0.549761 2.805414 -0.146580
7.92466 6.53228 13.86914 -0.419086 -1.928035 0.378049
5.57838 5.28426 13.28777 -1.238238 1.712162 0.633554
6.46561 10.14667 1.48699 -1.647740 -0.535529 -1.783110
8.78096 11.37101 3.92776 -1.601025 0.771137 0.878845
5.49102 12.52586 0.37446 1.889144 -1.210489 1.115527
8.65587 13.69093 2.15977 0.741219 -1.351486 -0.239936
6.28472 12.47971 2.99592 0.723430 1.417888 -1.187269
7.98697 11.55332 6.56452 -0.480342 -1.812843 0.200447
6.44257 10.22226 8.71017 0.319808 2.241515 -1.811182
8.90958 11.48162 11.18854 -1.516159 0.995666 1.340314
5.47528 12.55585 7.58877 0.991025 0.414449 1.958498
7.92677 13.76044 12.37014 1.573039 0.734788 -1.828112
8.80048 13.84435 9.74074 1.478942 -1.814701 -0.087468
6.40399 12.49540 10.24156 1.419929 2.371513 -0.466191
8.01930 11.46139 13.82728 -1.499947 -2.103899 -0.164637
5.62105 10.16224 13.22581 -1.015364 2.040141 0.652434
11.11706 0.63912 1.53392 -0.774022 -0.487481 -1.985115
13.60651 1.95366 3.94348 -1.600957 0.451734 0.899173
12.61289 4.39559 5.07622 1.697918 0.181533 -2.186278
13.55660 4.34847 2.44855 1.368010 -2.286936 0.121670
11.19847 3.08587 2.97041 -0.202316 1.635499 -0.665307
10.35535 0.64082 6.12624 0.959345 0.968602 0.714525
11.22665 0.59722 8.75944 -2.013873 -1.386925 -0.997845
13.69535 1.97085 11.24139 -1.260442 -0.690731 2.226847
10.26101 3.06110 7.70764 1.291887 -1.766681 1.112113
12.68468 4.23154 12.32524 1.123323 0.234287 -0.726739
13.55771 4.16135 9.59316 0.984508 -2.310329 0.879234
11.18332 2.92739 10.28898 1.286906 1.924898 0.039531
12.79571 1.90035 13.88195 -1.515118 -1.998267 0.088639
10.32894 0.58155 13.26533 1.522297 1.012931 1.414764
11.22722 5.47845 1.44476 -1.260192 -0.599877 -0.844872
13.65529 6.71313 4.06973 -1.891591 1.273843 0.928647
10.28511 7.83369 0.28019 1.677908 -1.301426 1.846021
12.57292 9.12382 5.06294 0.854336 0.815982 -0.893189
11.17398 7.78769 2.92326 0.555290 1.404253 0.225380
12.73363 6.68260 6.72400 -1.497026 -2.095315 -0.661519
10.31705 5.37146 6.18170 -1.211544 2.219255 0.167231
11.16365 5.40334 8.85197 -1.659820 -0.755317 -1.869843
10.24588 7.80591 7.62213 1.809660 -0.667110 1.812764
12.80828 8.93164 12.39362 -0.557016 -1.178983 -1.823979
13.54837 8.98575 9.63339 0.334404 -1.427611 -0.061389
11.20735 7.92270 10.24206 -1.981308 1.875729 -1.727241
12.75722 6.64883 13.79068 -0.473866 -1.905058 -0.042407
10.39462 5.44587 13.11968 -0.925491 1.724195 1.979223
11.24887 10.19206 1.39333 -2.004337 -0.997627 -1.771663
13.62734 11.54301 3.99931 -1.533613 1.531020 1.344119
10.46652 12.55798 0.17714 0.627020 0.791532 1.637395
12.64311 13.93053 5.04998 1.956335 0.860313 -1.121334
13.54957 13.86532 2.37809 0.792986 -1.606461 0.863019
12.70078 11.54040 6.60111 -0.863741 -1.435977 -0.502918
10.33552 10.21714 6.05550 -0.148973 2.334856 0.974049
11.29418 10.19813 8.68557 -1.279425 0.142351 -1.999337
10.27286 12.59005 7.61268 1.812805 -0.464344 1.751714
12.60678 14.11347 12.29105 -0.084882 1.568496 0.284743
13.60155 14.01790 9.64866 0.204216 -0.570591 -0.185324
11.22073 12.60186 10.22444 -0.226287 2.747023 -0.651710
12.88863 11.34176 13.65809 -1.773765 -1.692222 -0.090261
10.40401 10.13445 13.19980 -1.435590 2.313079 -0.178422
4.02670 1.73302 3.86314 1.265561 -1.207679 -1.077452
4.13109 6.62439 11.07533 1.271409 -1.448100 -0.814675
0.75075 10.10491 6.00565 0.626343 -1.549259 0.635027
7.92968 2.01272 6.68565 1.346537 1.697308 0.268641
6.39113 7.67523 3.11598 -0.565040 -1.851936 -0.767646
7.83323 13.89019 4.98961 0.602923 0.418784 -1.202279
5.63663 10.14557 5.90708 1.203699 -0.801286 -0.003727
10.28046 3.10732 0.23884 -1.932217 0.321858 -1.561303
12.77873 2.02560 6.72004 1.089021 1.028575 -0.735857
13.56585 9.16017 2.35726 -0.597862 1.693024 0.718169
13.59036 6.55412 11.03046 1.581860 -1.632213 -1.294181
11.09628 12.51115 3.02761 -1.091366 -1.189125 -0.246069
9.01484 7.25388 10.83799 1.075128 -0.715846 -0.332630
5.18233 8.34089 7.53995 -0.839665 1.222522 2.604842
13.93268 10.70005 11.09796 1.007701 -1.028205 1.395387
3.76940 0.99914 2.97540 -0.091690 1.373133 1.727522
3.94382 5.90106 10.15408 -0.167517 1.406803 1.815127
0.69795 8.96889 6.48002 -0.198720 2.604908 -0.769739
7.83873 3.12355 6.27674 -0.297661 -2.152046 0.685747
6.43375 6.51618 2.64899 0.273756 2.884970 0.936222
7.46678 0.27348 4.22554 0.798192 -0.326062 0.498340
5.76178 9.02151 6.27277 -0.498070 2.751546 -0.893701
10.50704 3.80768 13.70396 0.466483 -1.305629 1.790356
12.77680 3.15606 6.27667 -0.483946 -2.528140 0.745343
13.57190 10.32430 2.80146 0.441322 -2.985099 -0.935259
13.27482 5.82157 10.15691 0.058675 1.386581 1.820931
11.07958 11.35750 2.62821 0.503235 2.684048 0.587937
5.16979 1.89709 3.56260 -2.186717 0.148127 0.989842
5.27874 6.81822 10.85345 -2.098464 0.064338 0.793836
1.49069 9.83308 5.17266 -1.207447 0.759295 0.780880
8.65771 2.24999 7.55847 -1.418139 -0.632489 -0.990711
5.65456 7.41165 3.95497 1.140575 0.798255 -0.791499
8.84726 13.44668 5.15252 0.147461 0.432887 -0.448476
6.34291 10.01932 5.04084 -1.041701 0.970529 0.317971
9.11254 2.91749 14.32179 2.514824 -0.111526 1.139343
13.52964 2.20999 7.55677 -1.086645 -0.679893 -0.768847
12.85345 9.36208 1.49524 1.081088 -0.758441 0.755420
0.34658 6.68154 10.66188 -2.310827 0.125052 1.156028
10.34437 12.33168 3.87548 1.249820 0.780556 -0.889479
8.51489 5.88721 11.39204 -0.034889 -1.632326 2.864567
13.65108 12.17864 11.28037 -2.276296 2.659883 -0.578495
5.50369 6.83527 7.86591 2.188424 -2.393044 -0.662974
-----------------------------------------------------------------------------------
total drift: -0.030550 -0.034289 -0.019767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1729.9828602604 eV
energy without entropy= -1729.9977414139 energy(sigma->0) = -1729.98782064
d Force = 0.1396849E+03[ 0.574E+02, 0.222E+03] d Energy = 0.1427004E+03-0.302E+01
d Force =-0.2610426E+04[-0.352E+04,-0.170E+04] d Ewald =-0.2696001E+04 0.856E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -142.700370 1 .order -139.684914 -221.958761 -57.411067
(g-gl).g = 0.222E+03 g.g = 0.222E+03 gl.gl = 0.000E+00
g(Force) = 0.222E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.30512 (harmonic = 1.34890) maximal distance =0.35828839
next E = -1738.827062 (d E =-151.54457)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.2196941E+01 (-0.5338820E+03)
number of electron 1157.9999965 magnetization
augmentation part 76.9172600 magnetization
free energy = -0.172778592721E+04 energy without entropy= -0.172780613265E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.1268135E+02 (-0.1392637E+02)
number of electron 1157.9999976 magnetization
augmentation part 77.4120868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
0.9024
free energy = -0.174046727677E+04 energy without entropy= -0.174049358427E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.1205359E+01 (-0.3076389E+00)
number of electron 1157.9999976 magnetization
augmentation part 76.7836402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
0.9766 1.6237
free energy = -0.173926191776E+04 energy without entropy= -0.173928938385E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.4362854E+00 (-0.1135828E+00)
number of electron 1157.9999975 magnetization
augmentation part 76.6645152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
1.9173 0.9578 1.1144
free energy = -0.173882563240E+04 energy without entropy= -0.173885801784E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.1774810E-01 (-0.4580208E-01)
number of electron 1157.9999974 magnetization
augmentation part 76.6757177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
2.0702 1.0269 1.0269 0.5179
free energy = -0.173884338050E+04 energy without entropy= -0.173887753133E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.5282527E-02 (-0.1896873E-01)
number of electron 1157.9999974 magnetization
augmentation part 76.6631125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
2.2288 1.0650 1.0650 0.7115 0.3669
free energy = -0.173883809797E+04 energy without entropy= -0.173887478068E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.4597962E-02 (-0.8692546E-03)
number of electron 1157.9999974 magnetization
augmentation part 76.6545903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
2.3246 1.3071 1.3071 0.9344 0.9344 0.3636
free energy = -0.173883350001E+04 energy without entropy= -0.173887213311E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.2147174E-02 (-0.2739903E-02)
number of electron 1157.9999974 magnetization
augmentation part 76.6609798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
2.4091 1.3981 1.3981 0.9425 0.9425 0.3826 0.3826
free energy = -0.173883135283E+04 energy without entropy= -0.173886790479E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1426700E-02 (-0.7721598E-03)
number of electron 1157.9999974 magnetization
augmentation part 76.6643651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.5221 1.4666 1.4666 0.9138 0.9138 0.5683 0.5683 0.3805
free energy = -0.173882992613E+04 energy without entropy= -0.173886721069E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.4564420E-03 (-0.2156853E-03)
number of electron 1157.9999974 magnetization
augmentation part 76.6651660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
2.7181 1.5404 1.5404 0.9831 0.9831 0.8011 0.8011 0.4777 0.3875
free energy = -0.173882946969E+04 energy without entropy= -0.173886749899E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) : 0.6442536E-04 (-0.6051945E-04)
number of electron 1157.9999974 magnetization
augmentation part 76.6664833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
2.6179 1.8075 1.4317 1.4317 0.8992 0.8992 0.9328 0.6673 0.5049 0.3858
free energy = -0.173882940527E+04 energy without entropy= -0.173886749667E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.3782261E-05 (-0.3258118E-04)
number of electron 1157.9999974 magnetization
augmentation part 76.6678984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.5728 2.4600 1.4363 1.4363 1.0160 1.0160 0.8803 0.6798 0.6798 0.5146
0.3850
free energy = -0.173882940905E+04 energy without entropy= -0.173886785211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) : 0.3469938E-04 (-0.2055476E-04)
number of electron 1157.9999974 magnetization
augmentation part 76.6675074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
3.2408 2.4405 1.8009 1.2428 0.9879 0.9879 1.0003 1.0003 0.9137 0.3849
0.6134 0.5382
free energy = -0.173882937435E+04 energy without entropy= -0.173886743463E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.7153663E-05 (-0.7226760E-05)
number of electron 1157.9999974 magnetization
augmentation part 76.6675074 magnetization
free energy = -0.173882936719E+04 energy without entropy= -0.173886758173E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -87.6061 2 -87.2179 3 -87.7153 4 -87.0282 5 -87.3503
6 -87.4010 7 -86.5962 8 -87.1716 9 -87.4321 10 -86.7239
11 -86.8466 12 -86.9606 13 -86.5602 14 -86.8226 15 -86.7826
16 -86.3375 17 -87.3262 18 -86.6860 19 -87.7319 20 -87.4604
21 -86.9703 22 -87.3871 23 -87.3490 24 -87.3527 25 -87.2301
26 -86.9821 27 -87.1259 28 -87.1423 29 -87.0017 30 -87.6705
31 -86.9705 32 -87.4307 33 -87.3587 34 -87.2037 35 -87.0154
36 -86.7759 37 -86.3744 38 -86.6325 39 -86.3834 40 -86.3468
41 -87.7384 42 -87.1707 43 -87.2960 44 -87.3056 45 -86.8970
46 -87.7188 47 -87.6305 48 -87.6843 49 -87.7742 50 -87.3381
51 -87.4341 52 -87.7515 53 -87.1339 54 -87.7509 55 -86.9188
56 -87.1885 57 -87.3960 58 -87.1736 59 -87.3342 60 -86.9159
61 -87.2385 62 -86.7996 63 -87.3393 64 -86.2877 65 -87.3764
66 -86.7482 67 -87.5245 68 -87.0555 69 -87.7490 70 -86.6548
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86 -72.7932 87 -73.0434 88 -72.6845 89 -71.8979 90 -72.8938
91 -71.9852 92 -72.6467 93 -73.0393 94 -71.8363 95 -72.3843
96 -71.8717 97 -71.7876 98 -72.8730 99 -72.0383 100 -72.3684
101 -73.1331 102 -72.9160 103 -72.6538 104 -72.9867 105 -72.5893
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136 -72.6486 137 -73.2018 138 -73.0288 139 -72.1655 140 -73.1923
141 -72.8100 142 -72.1513 143 -72.2088 144 -73.3491 145 -72.8689
146 -73.0760 147 -72.6114 148 -72.8783 149 -73.3042 150 -73.2359
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161 -72.9999 162 -72.5143 163 -73.2037 164 -73.7638 165 -73.9078
166 -73.4946 167 -72.9822 168 -72.4409 169 -72.7119 170 -72.1991
171 -72.6299 172 -73.7544 173 -73.7404 174 -72.9706 175 -72.8780
176 -72.5873 177 -72.4359 178 -72.8146 179 -72.4136 180 -72.6240
181 -72.0896 182 -72.5571 183 -72.5006 184 -72.2231 185 -73.0329
186 -73.1436 187 -72.7321 188 -72.3646 189 -72.8617 190 -73.0668
191 -73.6897 192 -73.5434 193 -73.4916 194 -72.9529 195 -72.8474
196 -73.0971 197 -73.8775 198 -72.7561 199 -73.8281 200 -72.7225
201 -73.0520 202 -49.9778 203 -49.4989 204 -49.6720 205 -49.9898
206 -49.7161 207 -49.9000 208 -49.4857 209 -50.5373 210 -49.9005
211 -49.7629 212 -49.4409 213 -50.0790 214 -77.4709 215 -76.5567
216 -77.0593 217 -33.2575 218 -32.6762 219 -32.7890 220 -33.4839
221 -32.8924 222 -35.0327 223 -32.9868 224 -33.9642 225 -33.1713
226 -33.0285 227 -32.7897 228 -33.2975 229 -33.2808 230 -32.8247
231 -33.3999 232 -33.6526 233 -33.2412 234 -35.3182 235 -33.4167
236 -33.8518 237 -33.5189 238 -33.4650 239 -32.8336 240 -33.8392
241 -30.6590 242 -31.3529 243 -30.8308
E-fermi : 3.2993 XC(G=0): -9.0507 alpha+bet : -9.7764
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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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 1550.30810 1550.30810 1550.30810
Ewald -14217.07461-14483.52580-14758.05053 446.44458 245.46416 -160.14816
Hartree 8113.24449 8877.13717 8085.82777 159.65882 60.02477 -78.51739
E(xc) -5266.82708 -5259.98943 -5262.28036 0.91846 0.00882 -0.50587
Local -10646.48856-11272.74093-10132.49632 -569.23638 -280.23263 233.83951
n-local -992.24440 -1144.45589 -1105.54835 2.10594 10.54097 0.63079
augment 564.64459 580.19164 571.52802 -1.43892 -2.10842 0.64520
Kinetic 20752.09694 20962.27867 20816.91834 -29.86168 -41.24302 13.07816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -142.3405251 -190.7964694 -233.7933167 8.5908208 -7.5453565 9.0222413
in kB -76.6941940 -102.8026378 -125.9696772 4.6288018 -4.0654974 4.8612545
external PRESSURE = -101.8221697 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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-----------------------------------------------------------------------------------------------
0.107E+02 -.270E+02 -.651E+02 0.120E-11 0.123E-12 0.263E-12 -.107E+02 0.270E+02 0.651E+02 0.345E-03 -.117E-02 0.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.59760 1.49016 0.10022 -0.337828 -0.294138 -0.362266
4.01056 0.73826 5.51181 -1.957603 1.318069 -2.267387
0.72016 3.92883 1.83525 1.389767 0.311715 -0.591112
3.02074 3.29753 3.66772 3.387028 1.391661 0.610899
1.71068 1.47964 7.19892 -6.260757 0.484607 3.154944
4.00999 0.84830 12.64170 -1.095759 0.524368 0.009357
0.77164 3.89762 9.03656 1.332271 0.810968 0.013638
3.13320 3.24410 10.92779 1.061880 0.587260 -2.236341
1.65027 6.30380 0.03911 -1.665536 -1.235162 0.625969
4.03131 5.52714 5.46170 -1.067558 4.254038 0.696708
0.85673 8.66792 1.77839 0.932577 0.303360 0.149221
3.08696 8.04272 3.63529 5.039572 -0.244102 2.829710
1.64944 6.28577 7.28138 -0.721015 0.016480 1.148726
4.00942 5.60659 12.72127 -0.376322 0.597873 -2.607179
0.69210 8.81844 9.11337 3.242950 -2.733576 -1.552313
3.13574 8.18735 10.92454 1.992010 -0.092243 -2.935646
1.71550 11.05573 0.09781 -2.066036 0.033584 -1.558193
3.91820 10.53488 5.40252 -0.609137 -2.367057 -0.522834
0.67145 13.48258 1.82146 4.063982 -1.235299 -1.487059
3.02366 12.77731 3.71773 1.804357 1.670551 -1.792511
1.65662 11.23383 7.31519 -3.110372 -3.161743 0.390551
4.07011 10.47205 12.61934 -1.439843 1.352358 -0.387975
0.67867 13.57921 9.01955 3.174575 -0.335442 0.677075
3.11632 12.87845 10.86051 0.934564 0.151226 0.265349
6.39090 1.45203 0.09052 -3.800537 -0.661686 1.335242
9.02231 1.09319 5.41196 -7.213325 0.641573 -1.712723
5.44780 3.86892 1.81775 3.497533 -0.979832 -0.022178
8.04234 3.39365 3.59872 -1.916045 1.559354 0.991444
6.32792 1.34294 7.27737 -0.547544 1.175465 0.386428
8.89628 0.76419 12.67139 -7.622525 1.729135 -2.212285
5.60059 3.63245 9.04240 -0.605355 1.200317 4.346184
7.88699 3.10566 11.02652 1.339148 1.848467 -1.106314
6.39619 6.27586 0.01960 -3.073172 -0.776388 2.452812
8.83049 5.81154 5.45413 -0.546857 -0.985137 0.771806
5.48025 8.75066 1.76035 1.982828 -2.208121 1.414017
8.07429 8.14497 3.68700 0.482341 0.109220 0.449725
6.64587 5.73293 7.31001 -6.029015 5.706645 -2.704464
8.68975 5.30312 12.94610 0.457729 4.118747 -5.733130
5.50590 9.02076 9.08951 1.029654 -4.760942 -0.243244
7.98210 8.41777 10.75925 -4.302947 2.513995 -3.677586
6.45608 11.10409 0.08231 -1.502302 -0.078398 -1.175311
8.83898 10.53549 5.44377 -2.791444 0.631411 -0.562600
5.46937 13.40588 1.81801 0.549800 0.789054 -0.403704
7.85606 12.77837 3.37594 2.142386 0.132322 3.213204
6.45615 11.29663 7.23894 -0.266283 -4.437678 -1.128036
8.88102 10.58197 12.61386 -1.865361 -1.272411 0.039113
5.54966 13.47933 9.02272 -0.236328 -1.735858 2.132729
7.94479 12.88566 10.86969 0.847203 0.085919 0.472036
11.26277 1.51866 0.10524 -2.096472 0.605488 -1.281369
13.61345 0.88958 5.33599 -0.355888 3.456414 2.325645
10.33481 4.07460 1.83735 0.131225 0.223421 -0.343490
12.67387 3.34523 3.55503 4.616458 2.138856 3.120216
11.15454 1.49245 7.32801 -0.470797 2.693135 1.441611
13.56659 0.98611 12.70011 2.332580 2.391736 -0.654149
10.26533 3.89466 9.16309 2.884247 1.082811 0.365303
12.70685 3.25952 10.95415 0.875425 2.324565 -2.711844
11.25803 6.37675 0.00704 -3.925432 0.143793 0.069653
13.58845 5.78974 5.43641 -0.715246 -0.854288 2.771011
10.27748 8.67931 1.79093 3.991047 0.588532 -2.404014
12.64688 8.10559 3.72017 2.048041 1.033034 -1.719110
11.16456 6.35529 7.35393 -0.776965 -1.096165 0.565247
13.62146 5.62804 12.69688 -1.473644 0.925946 -2.163862
10.37424 8.83624 9.02252 -0.866186 -1.165688 0.099944
12.63716 8.11106 10.84733 6.941132 1.190682 2.079366
11.28110 11.17809 14.26711 0.701802 -3.640660 0.463401
13.47015 10.59329 5.39948 -0.207282 -1.298180 -0.405095
10.25062 13.60656 1.64077 1.384852 -4.495241 1.219131
12.74250 13.01832 3.67421 0.685643 -1.945962 -1.578698
11.24300 11.20730 7.25222 -3.932428 -1.889617 1.164555
13.74408 10.19002 12.66592 -0.594030 3.052512 1.066148
10.35499 13.53915 9.08362 -0.728510 -0.961779 -1.259052
12.52717 13.37013 10.87575 6.764273 -4.723074 -1.354515
1.58550 0.52005 1.47316 -1.292694 -0.801600 -0.647742
0.76815 2.93620 0.45515 0.830305 -0.629935 0.983014
3.14003 4.25251 5.12004 -0.779340 -2.140894 -2.281693
4.03624 4.17369 2.47980 -1.355227 -0.976284 0.914729
1.57169 3.06112 3.01564 -0.715035 1.356105 -0.573526
3.08645 1.73683 6.59172 3.756264 -1.175027 -1.644524
0.74308 0.65598 6.07022 -0.705459 0.694914 -0.880669
1.63576 0.58119 8.64605 -1.088155 -0.809063 -1.282354
3.96086 1.83081 11.25086 -0.753677 -0.113698 1.315111
0.85406 3.04062 7.64450 1.724625 -2.810822 -0.806934
3.14585 4.20790 12.24861 0.782242 0.749028 0.624265
4.10281 4.06860 9.69094 0.731609 -1.729789 0.578166
1.64491 3.03959 10.17151 1.557487 0.756934 1.250672
3.12865 1.74047 13.81539 -1.312258 -1.334482 0.229946
0.70234 0.60295 13.32000 -1.335223 1.589261 -0.095857
1.62975 5.32985 1.44329 -1.332081 -0.808678 -0.841148
3.96027 6.55642 4.06748 -1.286945 0.917868 0.675636
0.80231 7.69667 0.40955 1.454293 -0.612344 0.583288
3.16256 8.92834 5.07846 0.572471 1.781030 -1.286106
4.01982 8.92711 2.52338 0.029508 -0.611335 -0.848834
1.67549 7.78123 3.03761 -2.302676 0.921905 -2.186285
3.17576 6.55005 6.67313 -0.681634 -2.118734 -0.679154
0.71961 5.43765 6.14768 -1.713616 1.266637 -0.939340
1.61485 5.36149 8.71991 -1.127928 -0.992839 -0.840627
0.76805 7.66529 7.71277 0.919256 0.644507 1.126778
3.25012 9.05809 12.27839 0.773014 1.673446 0.719771
4.07467 9.08499 9.66431 -2.757527 -0.495963 3.056114
1.68662 7.91425 10.21804 -0.380197 1.768748 -0.089185
3.14192 6.54977 13.79940 -0.624127 -1.131261 0.512791
0.76596 5.41760 13.25137 -0.133503 0.989036 1.128174
1.71173 10.13175 1.43047 -0.358796 -1.626354 0.014684
3.87720 11.40875 3.97530 -1.200869 0.162739 0.890172
0.77701 12.46056 0.41463 0.982589 -0.073125 1.600188
3.10514 13.74656 5.06228 0.796234 0.309005 0.088766
3.94852 13.60904 2.40720 0.099644 -1.382196 0.889908
1.56545 12.59297 3.01766 -0.475999 1.425812 -0.417545
3.10293 11.36556 6.60962 0.677920 -0.058980 0.104441
1.58729 10.13613 8.73791 -0.472878 1.489589 -1.666507
3.99424 11.45227 11.21565 -1.045121 0.562166 1.141527
0.73057 12.58608 7.67078 0.918727 -0.178050 0.834031
3.14637 13.82200 12.28060 1.028137 0.517867 -1.057125
4.03709 13.76778 9.71490 1.274389 -1.440416 -0.378971
1.58829 12.63424 10.23314 0.722093 1.749445 -0.605962
3.18379 11.34475 13.78864 -0.541834 -1.142127 -0.052220
0.82765 10.10820 13.23940 2.045514 1.422029 2.569693
6.29727 0.51171 1.50906 -1.233969 -1.058387 -0.713082
8.88564 2.09078 4.02613 0.857089 -0.958168 0.794429
5.54176 2.89885 0.45396 0.923897 -1.235566 0.485672
7.92751 4.42804 4.97162 1.428988 0.452225 -0.489887
8.76731 4.30552 2.47449 3.185778 -0.165314 -1.233203
6.54011 3.04354 2.97637 -0.020867 1.154886 -0.381559
5.52834 0.52531 6.06091 -1.080634 0.608090 1.082653
6.42798 0.40435 8.65379 -0.616948 0.418956 -0.717139
8.77249 1.76294 11.28300 -0.006391 -1.044869 1.663170
5.43147 2.74755 7.79638 0.412437 -3.864854 -2.835306
7.91591 3.97667 12.45189 -0.695423 -2.547540 0.681567
8.85885 4.09006 9.91341 -1.364670 -1.441563 0.762189
6.41345 2.82982 10.33680 0.967522 1.209586 -0.314463
7.82696 1.59983 13.86447 2.747157 -0.973245 -1.396793
5.53103 0.57908 13.28770 -1.488170 1.250355 -0.253512
6.35077 5.21754 1.44190 -0.673844 0.932809 -1.617572
8.91178 6.73035 4.13573 -0.107467 1.536824 -0.415798
5.55463 7.68960 0.40369 0.774620 -0.113543 0.457183
8.06098 9.09896 5.06539 1.490918 0.404290 -0.408146
8.88429 9.03895 2.43594 -1.266046 -1.197029 1.268605
7.87198 6.56582 6.65147 1.044710 -1.877333 -0.898310
5.49458 5.24267 6.06565 1.004849 -0.405917 -0.023933
6.53831 4.90669 8.58632 0.678290 -3.761852 3.267006
7.94407 9.13656 12.13052 1.231429 3.588931 3.323301
8.82995 9.18771 9.63067 3.129270 1.888298 -2.758849
6.57718 7.90751 10.00770 -0.578358 2.265329 -0.028468
7.88329 6.47782 13.86207 0.820032 -1.259428 0.521744
5.54662 5.34895 13.31027 -1.056437 0.813388 0.151225
6.41488 10.13029 1.42711 -1.113337 -0.436327 -0.848249
8.71249 11.37616 3.98780 -0.937951 0.973066 -0.324854
5.54431 12.50824 0.43081 1.481075 -1.327256 -0.013002
8.70261 13.63852 2.18227 -0.078814 -0.744984 -0.765859
6.31955 12.54402 2.96946 -0.074495 0.420545 -0.925799
7.95284 11.48836 6.54507 0.018164 -1.008531 0.738336
6.38901 10.18199 8.66307 2.475350 5.232030 -2.169309
8.85821 11.49947 11.24677 -1.022637 1.104750 0.325175
5.52833 12.53558 7.64950 -0.040207 1.246557 1.354677
7.97089 13.79072 12.31362 1.055950 0.184688 -1.232127
8.84412 13.77164 9.75496 1.034419 -0.934525 -0.437203
6.44652 12.56341 10.23015 0.690359 1.707044 -0.468337
7.98085 11.38962 13.81145 -1.095416 -1.303646 0.185026
5.57083 10.22651 13.24867 -0.121122 1.389954 0.526192
11.07836 0.60581 1.47459 0.086437 0.506828 -1.266926
13.54861 1.97413 3.99202 -0.942467 -0.088911 0.271774
12.66276 4.43071 5.02066 1.068810 -0.737751 -1.861429
13.59585 4.28554 2.46884 0.927916 -1.632051 -0.287964
11.25543 3.15911 2.95763 -2.451545 0.697474 -1.158043
10.31385 0.70571 6.14434 3.138854 -0.294215 1.228384
11.16754 0.57217 8.70873 -1.365259 -1.190924 -0.098912
13.63960 1.99293 11.28842 -0.235136 -1.933030 2.123369
10.31768 3.05730 7.77216 0.741585 -2.647860 -0.470526
12.73411 4.24285 12.26655 0.666342 0.328869 0.535010
13.60223 4.07058 9.58936 0.008193 -1.487851 1.210279
11.21973 2.99779 10.27414 0.910836 0.999318 0.430989
12.75089 1.83269 13.85453 -1.089077 -1.157413 0.743384
10.25893 0.64701 13.28344 5.059015 0.212157 2.570111
11.18189 5.45978 1.38854 -0.773567 -0.567693 0.345468
13.59968 6.72106 4.12977 -1.428063 2.014804 -0.704106
10.33046 7.81063 0.33532 1.247734 -1.307173 1.098773
12.62569 9.13156 5.01270 0.157141 1.052719 0.084503
11.20792 7.85839 2.90486 0.203375 0.382437 0.803755
12.69066 6.62046 6.70590 -0.918657 -1.448692 -0.549854
10.27686 5.43887 6.19819 -0.672941 1.493300 -0.079520
11.11729 5.38119 8.79813 -1.228186 -0.413718 -1.303434
10.29365 7.78553 7.67550 1.333742 -0.396830 1.176161
12.84791 8.98216 12.33428 -2.369200 -3.631237 -1.554425
13.58828 8.89793 9.62193 -1.174356 -0.356895 0.395121
11.29111 8.00206 10.20326 -5.607605 1.130676 -2.632667
12.70876 6.57338 13.78520 1.120304 -1.065315 -0.167221
10.35410 5.52935 13.13653 -0.406278 0.748186 2.077103
11.18873 10.16476 1.32152 -1.464729 -0.779174 -0.820260
13.57285 11.56810 4.05871 -0.986755 1.564637 0.436263
10.50852 12.51652 0.22632 -0.480437 2.868669 1.517883
12.70106 13.94702 4.99392 1.205615 0.840529 0.140330
13.59818 13.80525 2.39253 -0.669817 -0.788337 1.124669
12.65121 11.47578 6.58654 0.483073 -0.504843 -0.626024
10.28489 10.28333 6.07372 1.488926 1.711961 1.249505
11.23646 10.17807 8.63460 -0.345472 0.966528 -1.715392
10.32457 12.56782 7.66437 1.283465 -0.005370 1.221746
12.68271 14.12926 12.24682 -1.394608 1.193382 1.278796
13.65025 13.96226 9.65749 -1.512548 0.351054 0.078593
11.24893 12.67332 10.20345 -1.161298 1.711452 -0.508553
12.84587 11.27899 13.64022 -1.444911 -0.816059 0.252115
10.37088 10.20189 13.21199 -0.983236 1.504030 -0.600094
3.99288 1.75535 3.90029 2.085294 -2.012128 -1.822144
4.09658 6.64595 11.11097 2.172486 -2.300720 -1.478300
0.72297 10.15772 5.99966 1.490680 -2.539299 0.725339
7.89856 1.97055 6.68277 2.444107 2.811479 0.344420
6.42067 7.73076 3.12259 -1.437529 -2.885879 -0.865379
7.83468 13.87843 4.98324 0.698967 0.729423 -1.350697
5.60424 10.19855 5.89992 2.224171 -1.709182 0.079108
10.32140 3.09175 0.28088 -2.764197 0.758175 -2.575907
12.74655 1.98022 6.72399 2.191989 1.878981 -0.936898
13.59878 9.10884 2.35454 -1.535909 2.666842 0.785974
13.55763 6.57879 11.07319 2.428760 -2.521618 -2.089482
11.13059 12.56374 3.02899 -2.141217 -2.103341 -0.284101
8.94864 7.32488 10.81081 4.165204 -5.196869 0.529472
5.15511 8.39275 7.60236 -0.680114 0.149892 1.298651
13.95460 10.65585 11.16527 1.208298 0.111736 -0.679667
3.76413 1.00580 2.97516 -0.109114 1.581026 2.125113
3.94094 5.90670 10.15313 -0.258576 1.644656 2.230020
0.69699 8.96871 6.47504 -0.295929 3.006175 -0.747469
7.83778 3.12239 6.28213 -0.431653 -2.587959 0.712872
6.43528 6.51429 2.65244 0.399888 3.303205 0.960553
7.46978 0.28163 4.21505 0.958948 -0.585723 0.800894
5.76939 9.03382 6.25361 -0.826946 3.126070 -0.701123
10.51357 3.80135 13.70536 0.542124 -1.476368 2.183968
12.77655 3.15482 6.27985 -0.659773 -2.957003 0.792204
13.57371 10.32702 2.80086 0.598605 -3.477189 -1.031441
13.26800 5.83064 10.15678 0.076912 1.577835 2.239436
11.07799 11.36103 2.63438 0.707675 3.068818 0.514365
5.16996 1.89374 3.56830 -2.615908 0.304973 1.168080
5.27730 6.81495 10.86030 -2.520524 0.196657 0.939265
1.48393 9.83709 5.17139 -1.471399 0.968801 0.987387
8.64883 2.24531 7.55934 -1.672506 -0.794645 -1.163294
5.66167 7.41579 3.95602 1.400175 1.026466 -1.004988
8.86433 13.44745 5.14887 -0.122700 0.534713 -0.521485
6.33161 10.02926 5.03806 -1.225940 1.123799 0.465419
9.11051 2.92200 14.32732 2.911955 -0.256436 1.347123
13.51905 2.20313 7.55768 -1.274298 -0.812688 -0.961524
12.86735 9.35307 1.49530 1.209124 -0.886041 0.937488
0.34698 6.67658 10.66590 -2.739452 0.285420 1.383507
10.35649 12.33973 3.87664 1.440000 0.948531 -1.097157
8.49272 5.85744 11.39265 0.197583 -1.321889 3.193375
13.65537 12.20111 11.28939 -2.628088 2.566198 -0.705743
5.50213 6.80008 7.88241 2.279798 -1.884160 -0.833455
-----------------------------------------------------------------------------------
total drift: -0.026462 -0.031448 0.059808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1738.8293671943 eV
energy without entropy= -1738.8675817313 energy(sigma->0) = -1738.84210537
d Force = 0.8800103E+01[ 0.831E-01, 0.175E+02] d Energy = 0.8846507E+01-0.464E-01
d Force =-0.1126713E+04[-0.118E+04,-0.108E+04] d Ewald =-0.1129650E+04 0.294E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1535433E+03 (-0.3282051E+04)
number of electron 1157.9999972 magnetization
augmentation part 81.0970597 magnetization
free energy = -0.158528612195E+04 energy without entropy= -0.158529771825E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) :-0.1689143E+03 (-0.1841455E+03)
number of electron 1157.9999960 magnetization
augmentation part 84.6037787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
0.7949
free energy = -0.175420042109E+04 energy without entropy= -0.175421201690E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.2104216E+02 (-0.5543437E+01)
number of electron 1157.9999962 magnetization
augmentation part 81.4194692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
1.1485 1.1485
free energy = -0.173315826233E+04 energy without entropy= -0.173316987508E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.7700144E+01 (-0.2406166E+01)
number of electron 1157.9999962 magnetization
augmentation part 79.5801032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
1.3313 1.3313 0.8191
free energy = -0.172545811847E+04 energy without entropy= -0.172549525030E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) : 0.4162524E+00 (-0.5397509E+00)
number of electron 1157.9999963 magnetization
augmentation part 79.8702222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
1.4315 1.4315 0.7451 0.7451
free energy = -0.172504186605E+04 energy without entropy= -0.172508228213E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.3457089E+00 (-0.8972574E-01)
number of electron 1157.9999963 magnetization
augmentation part 79.7441822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.1464 1.3510 0.9533 0.9043 0.9043
free energy = -0.172469615719E+04 energy without entropy= -0.172473601498E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.2181298E+00 (-0.2054724E-01)
number of electron 1157.9999963 magnetization
augmentation part 79.7447701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
2.5635 1.3525 1.3525 0.9341 0.8595 0.8595
free energy = -0.172447802736E+04 energy without entropy= -0.172451055924E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) : 0.6382741E-01 (-0.2524054E-01)
number of electron 1157.9999963 magnetization
augmentation part 79.6658627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
2.6007 1.5392 1.5392 0.8405 0.8405 0.8824 0.8824
free energy = -0.172441419995E+04 energy without entropy= -0.172443912024E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.1579000E-01 (-0.1069933E-01)
number of electron 1157.9999963 magnetization
augmentation part 79.6776032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
2.6753 1.5688 1.5688 0.9145 0.8981 0.8981 1.0006 1.0006
free energy = -0.172439840994E+04 energy without entropy= -0.172442405286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) : 0.5586198E-02 (-0.1817379E-02)
number of electron 1157.9999963 magnetization
augmentation part 79.6846448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
2.4849 2.2291 1.5849 1.1682 1.1682 0.8949 0.8949 0.8661 0.8661
free energy = -0.172439282375E+04 energy without entropy= -0.172441947260E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) : 0.4209062E-02 (-0.4704977E-03)
number of electron 1157.9999963 magnetization
augmentation part 79.6883169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
3.9285 2.4064 1.3075 1.3075 1.0083 1.0083 0.9170 0.9170 1.0421 0.8613
free energy = -0.172438861468E+04 energy without entropy= -0.172441910794E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) : 0.1250699E-02 (-0.5153935E-03)
number of electron 1157.9999963 magnetization
augmentation part 79.6962161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
4.0025 2.4045 1.3133 1.3133 1.0210 1.0210 0.9160 0.9160 1.0102 0.8389
0.2929
free energy = -0.172438736399E+04 energy without entropy= -0.172442577971E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.1479283E-03 (-0.3333300E-03)
number of electron 1157.9999963 magnetization
augmentation part 79.6983648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
4.0193 2.4037 1.3202 1.3202 1.0270 1.0270 0.9207 0.9207 1.0233 0.8500
0.1952 0.1952
free energy = -0.172438751191E+04 energy without entropy= -0.172442768058E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.6053169E-04 (-0.5620179E-05)
number of electron 1157.9999963 magnetization
augmentation part 79.6981102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
4.0164 2.4047 1.3235 1.3235 1.0262 1.0262 0.9209 0.9209 1.0171 0.8500
0.2679 0.2679 0.1162
free energy = -0.172438745138E+04 energy without entropy= -0.172442805778E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 1503
total energy-change (2. order) :-0.9964239E-04 (-0.5475086E-05)
number of electron 1157.9999963 magnetization
augmentation part 79.6984409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
3.8967 2.4040 1.3625 1.3842 1.3842 1.0210 1.0210 0.9254 0.9254 0.9446
0.8771 0.6552 0.6552 0.5713
free energy = -0.172438755103E+04 energy without entropy= -0.172442731332E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.7265036E-03 (-0.1020905E-03)
number of electron 1157.9999963 magnetization
augmentation part 79.6995967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
3.9391 2.3335 2.4028 0.7767 0.7767 1.4022 1.0832 1.0832 1.2704 0.9266
0.9266 0.9909 0.8618 0.7055 0.7055
free energy = -0.172438827753E+04 energy without entropy= -0.172442266082E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.1063726E-02 (-0.1450052E-03)
number of electron 1157.9999963 magnetization
augmentation part 79.6997093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
3.0336 3.9129 2.4109 0.8510 0.8510 1.0859 1.0859 1.3350 1.3165 0.9319
0.9319 1.0019 0.8535 0.7066 0.7066 0.5746
free energy = -0.172438934125E+04 energy without entropy= -0.172441805899E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.1143292E-02 (-0.1384213E-03)
number of electron 1157.9999963 magnetization
augmentation part 79.7013120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
3.9973 2.5044 2.3946 0.8511 1.6224 0.8294 0.8294 1.2335 1.2335 1.1521
0.8523 0.8523 0.9125 0.9125 0.9244 0.8510 0.7232
free energy = -0.172439048455E+04 energy without entropy= -0.172441719294E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.7997162E-03 (-0.9576663E-04)
number of electron 1157.9999963 magnetization
augmentation part 79.6990086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
4.1184 2.1140 2.1140 2.5783 1.9848 0.8189 0.8189 1.2494 1.2494 1.3459
0.9464 0.9464 0.9070 0.9070 0.8954 0.8954 0.7550 0.4280
free energy = -0.172438968483E+04 energy without entropy= -0.172441797243E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.2069891E-02 (-0.3340554E-03)
number of electron 1157.9999963 magnetization
augmentation part 79.6971475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
4.2669 2.2503 2.2503 2.6319 1.7513 1.5993 1.2392 1.2392 0.8016 0.8016
0.9487 0.9487 0.9043 0.9043 0.8794 0.8794 0.7075 0.5583 0.5583
free energy = -0.172438761494E+04 energy without entropy= -0.172442583282E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1153394E-02 (-0.2561628E-03)
number of electron 1157.9999963 magnetization
augmentation part 79.6971167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
4.2871 2.2084 2.2084 2.6209 1.8349 1.5229 1.2368 1.2368 0.8032 0.8032
0.9464 0.9464 0.9012 0.9012 0.8711 0.8711 0.7243 0.6015 0.6015 0.1089
free energy = -0.172438646155E+04 energy without entropy= -0.172443581285E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) :-0.2098809E-03 (-0.6146699E-04)
number of electron 1157.9999963 magnetization
augmentation part 79.6971014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
4.3066 2.0627 2.0627 2.6374 1.8827 1.5906 1.2417 1.2417 0.8065 0.8065
0.9468 0.9468 0.9004 0.9004 0.8700 0.8700 0.4954 0.6358 0.6077 0.4343
0.4343
free energy = -0.172438667143E+04 energy without entropy= -0.172443438030E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1684779E-03 (-0.2941445E-05)
number of electron 1157.9999963 magnetization
augmentation part 79.6968494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
4.3267 1.8240 2.6722 1.6043 1.6043 1.9569 1.5382 1.2296 1.2296 0.8026
0.8026 0.9381 0.9381 0.9108 0.9108 0.8150 0.8057 0.8057 0.7124 0.7124
0.4430 0.4430
free energy = -0.172438683990E+04 energy without entropy= -0.172443271167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.8654109E-03 (-0.7342197E-04)
number of electron 1157.9999963 magnetization
augmentation part 79.6955666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
4.3614 2.8274 2.6549 1.4643 1.4643 1.9495 1.4802 1.2055 1.2055 0.8000
0.8000 0.9126 0.9126 0.8867 0.8867 0.9190 0.9190 0.8831 0.7417 0.7316
0.7316 0.4898 0.4898
free energy = -0.172438770532E+04 energy without entropy= -0.172442328464E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) :-0.4498786E-03 (-0.1083468E-03)
number of electron 1157.9999963 magnetization
augmentation part 79.6954064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
4.4453 2.9757 2.6703 1.4505 1.4505 1.8954 1.5256 1.2702 1.2702 0.8153
0.8153 1.0279 1.0279 0.9444 0.9444 0.9647 0.8874 0.8874 0.7477 0.7477
0.7375 0.5031 0.5031 0.4242
free energy = -0.172438815519E+04 energy without entropy= -0.172441972519E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 26) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.2253996E-03 (-0.3193847E-04)
number of electron 1157.9999963 magnetization
augmentation part 79.6946794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
3.6669 4.6320 2.7900 1.3251 1.3251 2.1364 1.4352 1.4352 1.6038 0.8209
0.8209 0.9562 0.9562 1.0230 1.0230 1.0123 1.0123 0.8681 0.7874 0.7874
0.6831 0.6282 0.6282 0.4927 0.4927
free energy = -0.172438792979E+04 energy without entropy= -0.172442164362E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 27) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) :-0.3301327E-03 (-0.1416516E-04)
number of electron 1157.9999963 magnetization
augmentation part 79.6939357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
4.1293 4.4970 2.7412 2.1407 1.2938 1.2938 1.6073 1.6073 1.4735 0.8180
0.8180 1.1189 1.1189 0.9445 0.9445 0.9716 0.9540 0.9540 0.7743 0.7743
0.7336 0.7330 0.7330 0.4877 0.4877 0.4863
free energy = -0.172438825993E+04 energy without entropy= -0.172441920562E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 28) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) :-0.5327823E-03 (-0.5151408E-04)
number of electron 1157.9999963 magnetization
augmentation part 79.6943830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
4.0820 4.4978 2.7393 2.1287 1.2993 1.2993 1.5710 1.5710 1.5076 0.8182
0.8182 1.1133 1.1133 0.9432 0.9432 0.9795 0.9484 0.9484 0.7723 0.7723
0.7347 0.7347 0.7359 0.4888 0.4888 0.4993 0.1414
free energy = -0.172438879271E+04 energy without entropy= -0.172441687554E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 29) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3326035E-04 (-0.3278145E-04)
number of electron 1157.9999963 magnetization
augmentation part 79.6938439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
4.1181 4.5359 2.6847 2.2829 1.2977 1.2977 1.5002 1.5002 1.3872 1.3872
0.8182 0.8182 1.0421 1.0421 0.9522 0.9522 0.8973 0.8973 0.7851 0.7851
0.7066 0.6697 0.6697 0.4891 0.4891 0.4963 0.0949 0.0949
free energy = -0.172438882597E+04 energy without entropy= -0.172441692860E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 30) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.8342383E-04 (-0.8535071E-06)
number of electron 1157.9999963 magnetization
augmentation part 79.6938692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
4.0962 4.5382 2.6801 2.2833 1.2991 1.2991 1.5094 1.5094 1.3827 1.3827
0.8184 0.8184 1.0398 1.0398 0.9508 0.9508 0.8987 0.8987 0.7752 0.7752
0.7018 0.6681 0.6681 0.4891 0.4891 0.5068 0.2135 0.1531 0.1531
free energy = -0.172438890939E+04 energy without entropy= -0.172441678511E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 31) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1041377E-03 (-0.5382452E-06)
number of electron 1157.9999963 magnetization
augmentation part 79.6937882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
3.9109 4.5121 2.8111 2.2560 1.3142 1.3142 1.4355 1.4355 1.0746 1.0746
1.4125 1.4125 0.8162 0.8162 0.9945 0.9945 0.9666 0.9666 0.9172 0.9172
0.8327 0.8327 0.7056 0.6859 0.6859 0.3650 0.4878 0.4878 0.4745 0.1249
free energy = -0.172438880526E+04 energy without entropy= -0.172441698113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 32) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.3077055E-03 (-0.2490843E-04)
number of electron 1157.9999963 magnetization
augmentation part 79.6937224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
3.8530 4.4827 2.7973 2.1917 1.3142 1.3142 1.5756 1.5756 1.5193 1.2746
1.2746 1.3104 0.8172 0.8172 0.9920 0.9920 0.9826 0.9826 0.9243 0.9243
0.8057 0.8057 0.7285 0.6919 0.6919 0.3777 0.4877 0.4877 0.4598 0.1258
0.3530
free energy = -0.172438849755E+04 energy without entropy= -0.172441776255E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 33) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.1036442E-03 (-0.3604447E-04)
number of electron 1157.9999963 magnetization
augmentation part 79.6945297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
3.8098 4.4952 2.7819 2.1915 1.6673 1.6673 1.3127 1.3127 1.5015 1.2772
1.2772 1.3490 0.8171 0.8171 0.9878 0.9878 0.9775 0.9775 0.9232 0.9232
0.8012 0.8012 0.7191 0.6859 0.6859 0.3815 0.4878 0.4878 0.4718 0.1253
0.2622 0.2622
free energy = -0.172438839391E+04 energy without entropy= -0.172441835367E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 34) ---------------------------------------
eigenvalue-minimisations : 1062
total energy-change (2. order) : 0.4298781E-06 (-0.2718232E-05)
number of electron 1157.9999963 magnetization
augmentation part 79.6945297 magnetization
free energy = -0.172438839348E+04 energy without entropy= -0.172441836471E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
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6 -87.4607 7 -88.9583 8 -87.9271 9 -86.3090 10 -89.2411
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21 -86.8771 22 -87.1503 23 -87.6492 24 -87.8461 25 -87.6942
26 -86.0988 27 -88.1082 28 -87.6250 29 -84.5737 30 -85.5490
31 -86.7147 32 -86.4118 33 -87.1126 34 -87.3547 35 -87.0727
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51 -84.4672 52 -86.3507 53 -85.3452 54 -85.2148 55 -87.8407
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61 -87.5667 62 -86.4020 63 -85.1546 64 -86.7813 65 -87.8873
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101 -72.7322 102 -72.5240 103 -72.4373 104 -72.7804 105 -73.5580
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131 -72.0515 132 -73.6438 133 -73.7466 134 -72.7839 135 -73.4608
136 -73.3820 137 -72.4249 138 -74.5857 139 -75.1421 140 -72.9961
141 -74.0741 142 -73.0445 143 -78.0108 144 -72.4719 145 -73.1696
146 -72.7125 147 -73.1829 148 -72.7964 149 -71.8234 150 -72.1424
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161 -72.2259 162 -73.2628 163 -72.2586 164 -70.7714 165 -70.7572
166 -71.6305 167 -72.3689 168 -72.7784 169 -72.8481 170 -74.1674
171 -73.7596 172 -70.4036 173 -69.0552 174 -71.8839 175 -72.5956
176 -73.8331 177 -72.2438 178 -72.4915 179 -73.6087 180 -73.2978
181 -73.9471 182 -72.4173 183 -74.0820 184 -73.2623 185 -70.9221
186 -72.3313 187 -72.7444 188 -73.6567 189 -72.0349 190 -71.7598
191 -71.1266 192 -71.4278 193 -71.1761 194 -72.2027 195 -71.7125
196 -71.9261 197 -70.8296 198 -72.9364 199 -71.5330 200 -75.1911
201 -73.2248 202 -49.1891 203 -51.2664 204 -49.8365 205 -48.9971
206 -50.3924 207 -49.7509 208 -50.3036 209 -47.6415 210 -49.3778
211 -49.4190 212 -50.2970 213 -48.8934 214 -76.2201 215 -80.6363
216 -78.7844 217 -34.2900 218 -36.2568 219 -34.6406 220 -34.3700
221 -35.0210 222 -36.2952 223 -35.6792 224 -32.9029 225 -34.2805
226 -34.1221 227 -35.5588 228 -33.7394 229 -34.3206 230 -36.3252
231 -34.6544 232 -34.3874 233 -35.3276 234 -35.5316 235 -35.4291
236 -32.8294 237 -34.5238 238 -34.3835 239 -35.7239 240 -34.1439
241 -33.9381 242 -34.7339 243 -36.2087
E-fermi : 3.9191 XC(G=0): -8.8617 alpha+bet : -9.7764
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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279 -3.6395 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 1550.30810 1550.30810 1550.30810
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Hartree 8565.14092 9431.71427 9474.88455 178.07166 84.35758 -200.95141
E(xc) -5344.64833 -5345.82771 -5347.20508 1.23189 0.20460 -0.79820
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 72.2265311 222.6293005 209.5089375 4.0213764 -15.4655092 28.2146334
in kB 38.9162228 119.9544175 112.8850627 2.1667492 -8.3329380 15.2022663
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
-.521E+02 -.612E+02 -.229E+01 -.360E-11 -.584E-12 0.814E-12 0.522E+02 0.610E+02 0.219E+01 -.733E-01 0.874E-01 0.150E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.57263 1.48130 0.08712 -2.888821 -0.057093 1.068739
3.90661 0.78004 5.42865 3.673844 -0.843296 -1.768600
0.79386 3.94363 1.80275 -1.175149 -1.711245 0.342453
3.17120 3.38589 3.69975 -2.047980 -7.112196 -6.216512
1.41351 1.48557 7.34864 5.332814 -3.085263 -8.615989
3.94881 0.87286 12.63714 -1.729690 0.536457 1.076511
0.85301 3.92748 9.03413 -1.244505 -4.931784 1.106793
3.18305 3.26053 10.83673 3.358336 -0.169282 4.180766
1.56155 6.24315 0.07367 1.015900 -0.094793 0.103373
3.97316 5.71213 5.49570 -0.906282 -5.259455 -1.965993
0.93628 8.67131 1.76715 -3.318891 0.693035 -0.701875
3.33088 8.03463 3.76343 -4.602878 1.596072 -7.230418
1.61654 6.27849 7.33297 -2.595467 -0.489505 -1.916975
3.97974 5.61857 12.62139 -0.530489 1.494724 2.435593
0.84324 8.70883 9.04414 -3.441738 2.645464 -0.036886
3.22889 8.20584 10.79550 -2.679075 -3.509868 8.481188
1.61094 11.06131 0.03597 3.758272 1.387988 5.886888
3.86002 10.44456 5.36855 1.360925 3.610745 1.610807
0.87155 13.42639 1.74298 -4.670413 2.115377 4.172746
3.11071 12.84960 3.64985 -0.682696 0.953155 0.419001
1.51811 11.11210 7.35276 1.126421 1.832080 -4.474704
3.99119 10.53946 12.59656 2.004806 1.768856 3.186290
0.82491 13.56849 9.04477 -2.746853 -1.010447 0.917096
3.16281 12.88529 10.87587 1.317391 1.611605 -1.179186
6.19162 1.41661 0.16267 5.039680 -2.349208 -4.075585
8.70837 1.14179 5.32325 3.109954 -3.862816 7.133516
5.60240 3.82155 1.80465 -2.263777 1.019397 1.648606
7.97581 3.46621 3.64005 6.474705 0.052900 -1.533976
6.27300 1.38196 7.30216 4.111714 -5.363154 -3.344312
8.52728 0.83323 12.55472 7.555702 -1.625795 6.888428
5.58305 3.68074 9.24266 1.885373 -9.004580 -3.913110
7.95901 3.20159 10.98167 0.674415 -3.367709 1.666892
6.24014 6.25206 0.12616 3.703165 -0.265742 -3.562321
8.80832 5.77788 5.48345 1.564006 0.507990 -4.359115
5.56307 8.66743 1.80306 1.221624 0.710032 -0.149167
8.13863 8.15035 3.71603 -1.340295 -0.351960 -1.835596
6.41250 5.91852 7.15172 4.554470 -4.280658 2.724240
8.69971 5.44807 12.75126 -0.090537 -2.481699 5.726472
5.55048 8.83556 9.11286 -2.251944 8.050767 0.823527
7.76363 8.58204 10.57728 24.487058 4.322192 9.307701
6.37806 11.10121 0.03672 1.343029 -1.390976 0.233500
8.70185 10.55956 5.42758 4.199649 1.303399 0.971662
5.50655 13.43539 1.78730 -0.282254 -3.497407 0.707719
7.95755 12.76522 3.49679 -2.181744 3.202942 -2.757915
6.45026 11.11495 7.19121 -2.363257 7.009356 -3.619353
8.79543 10.53009 12.61851 2.266618 8.906620 2.306101
5.54268 13.39997 9.12539 5.200616 2.380026 -2.870532
7.98750 12.89783 10.88972 1.574499 1.342793 -2.387628
11.17292 1.52362 0.05523 0.362148 3.234537 2.754013
13.60301 1.02978 5.42486 -3.572012 -1.449977 -2.435476
10.35762 4.10144 1.84432 3.513452 -3.425505 -4.740299
12.90720 3.43288 3.69068 -4.418988 -1.676354 -5.239926
11.11477 1.59666 7.40931 2.024454 -4.060739 -1.393966
13.67321 1.10120 12.67382 -8.952820 -2.984768 4.618470
10.41348 3.94961 9.18320 -2.723669 -3.181463 -0.155231
12.74505 3.35677 10.83977 3.685459 -2.741104 4.849897
11.07281 6.38490 0.02743 4.681395 -4.325605 0.083307
13.55273 5.75872 5.55842 -5.442467 1.639814 -5.128141
10.45980 8.67875 1.67664 -2.527016 0.757363 5.387655
12.73470 8.13582 3.66548 -0.313809 2.752293 -1.031237
11.12134 6.30680 7.38385 -1.461815 1.911369 -1.091815
13.54838 5.65643 12.62296 1.155956 0.280298 1.626218
10.35392 8.77986 9.01914 3.459688 4.433414 -9.646358
12.97531 8.19348 10.94326 -4.058590 -7.784607 -10.892216
11.30158 11.02191 14.26629 -6.800746 3.912282 2.265537
13.42739 10.53575 5.37193 0.255152 2.738914 1.407407
10.31048 13.41738 1.67743 1.724519 4.747635 0.766219
12.80256 12.94626 3.61789 -2.787311 4.410998 0.108070
11.04964 11.12554 7.31460 4.178244 4.730575 -2.999546
13.71352 10.32416 12.74465 0.367077 -3.128570 -1.344314
10.32634 13.49251 9.01967 1.137584 0.587582 0.348109
12.80094 13.22801 10.78921 -8.607093 5.999359 1.245806
1.43371 0.45240 1.34808 1.279398 1.587847 -0.547908
0.90531 2.87512 0.59469 0.235646 -0.694791 -1.559410
3.17789 4.20099 4.92142 1.549139 7.295745 7.796275
4.04949 4.02959 2.54211 4.474124 1.431778 -3.698284
1.61178 3.24142 2.94532 3.657860 -0.516752 3.613984
3.18125 1.56790 6.48454 -7.091988 2.618849 5.892861
0.65315 0.80072 6.05695 2.168270 -0.075132 0.735317
1.49784 0.51004 8.49314 0.603539 -1.393752 3.726477
3.82693 1.86378 11.40758 -0.265601 1.477936 -1.968950
1.04288 2.87859 7.70655 -1.677204 6.893208 2.856860
3.26950 4.26823 12.18535 -0.699062 -2.005607 -1.300698
4.18708 3.83625 9.72648 -4.934313 1.287089 1.091132
1.79526 3.19237 10.20246 -3.657513 0.536517 -1.652996
2.99407 1.56434 13.79783 1.504237 -0.095609 -0.025771
0.57984 0.79842 13.34286 6.253765 -0.902512 2.069487
1.47616 5.25784 1.31278 0.974591 1.082204 0.926644
3.80036 6.62931 4.20099 1.295113 -1.968040 0.351887
0.96388 7.61731 0.52563 -0.773302 1.916450 -0.452365
3.27357 9.03295 4.91347 -0.765529 0.318077 2.804546
4.08621 8.78264 2.51197 0.155245 -0.111300 -0.553075
1.65042 7.93096 2.90305 5.416403 -1.879480 5.658885
3.07404 6.34328 6.61785 -1.393430 0.952587 2.582836
0.57318 5.61835 6.12978 4.854600 0.246777 2.511715
1.48323 5.27602 8.59102 0.992228 1.621551 -0.042182
0.89540 7.62764 7.87470 0.896078 -1.066866 -1.785355
3.37887 9.18843 12.21846 -1.676385 -5.029500 -2.594216
4.01534 8.95063 9.81805 7.968347 4.656854 -6.796595
1.75230 8.12812 10.16993 0.970567 -1.089993 2.594893
3.03513 6.37997 13.80162 1.377345 -0.395183 -0.912242
0.69157 5.57449 13.35185 -3.100177 -1.317856 -3.557459
1.61694 10.02907 1.33256 1.471281 2.397015 -1.097246
3.73477 11.46913 4.10619 0.177986 -2.073130 0.052930
0.91229 12.42448 0.58733 0.179294 -2.676811 -4.031510
3.21698 13.79172 4.96634 -0.917876 -1.521348 -0.295170
4.03082 13.40061 2.45889 0.772817 1.038304 -2.070046
1.62946 12.77380 2.95526 1.997894 -0.901969 2.493152
3.06790 11.25180 6.59303 -0.830477 -0.788278 1.331983
1.48035 10.15921 8.58030 -0.410046 -2.923408 3.526668
3.86339 11.52613 11.37037 -0.018759 0.587659 -1.993156
0.86240 12.54583 7.81369 0.187812 -1.049978 -1.020404
3.27655 13.88930 12.13779 -0.442430 -0.679776 0.466447
4.16322 13.57713 9.72326 -4.852513 -0.047149 2.353905
1.69117 12.82331 10.18055 1.079993 -0.259708 1.728132
3.08181 11.17306 13.75269 -0.869357 1.321570 1.548535
0.84153 10.29705 13.38976 -5.849301 -2.983790 -5.190507
6.14218 0.42901 1.38618 0.156857 1.230120 0.892803
8.81085 2.06602 4.13192 -1.196270 4.338690 -4.994359
5.67351 2.80087 0.57494 -1.224027 2.198485 0.141300
8.09529 4.49662 4.85071 -0.956455 -0.575847 0.913695
8.99264 4.19364 2.46360 -7.250711 0.115415 3.687715
6.62344 3.22998 2.92359 -1.973791 -0.454402 0.055157
5.39629 0.65917 6.15333 -0.220120 -0.910931 -1.955645
6.29542 0.39028 8.54131 0.026749 -1.616530 2.754184
8.69740 1.75860 11.46242 0.021882 6.300197 -8.289235
5.54527 2.55244 7.74783 -5.263234 9.981448 5.693503
7.93045 3.88623 12.38514 0.378571 2.796813 3.505256
8.90325 3.91133 9.99847 4.483044 2.255934 -4.356700
6.55015 3.00274 10.28643 -0.535743 -1.647367 1.931743
7.86276 1.40065 13.77276 -6.820150 2.083777 6.733514
5.38969 0.75133 13.30351 -0.087529 -0.261962 -0.532333
6.23120 5.20169 1.25891 -0.281376 -1.877819 3.338975
8.82505 6.82204 4.21068 1.199855 -2.125843 1.259880
5.68078 7.64586 0.50743 -1.132590 2.145354 0.170999
8.26442 9.13776 4.95858 -0.969367 -0.886881 1.510717
8.90737 8.87332 2.52180 2.808012 0.237032 -3.271498
7.87785 6.35397 6.57357 -4.605873 1.171285 3.995825
5.45666 5.31476 6.09262 -2.739900 -0.636832 -3.419597
6.43905 4.70536 8.67917 4.678403 9.691106 -6.300479
8.10286 9.32165 12.20549 -5.707527 -9.864866 -6.496951
9.05210 9.16333 9.51689 -12.788000 2.879728 3.747662
6.62856 8.13248 9.97189 -12.435400 -6.008393 -5.165002
7.85713 6.32364 13.87713 -1.986519 -0.193656 0.829893
5.44024 5.49713 13.35507 -1.575026 -0.437262 -1.991777
6.27434 10.08098 1.28506 -0.681555 -2.087349 1.799455
8.55170 11.43446 4.07008 0.863591 -1.774144 -0.118742
5.70789 12.41128 0.52295 -1.443138 2.921044 -0.216974
8.77556 13.51408 2.18014 -2.043026 -0.923684 0.987752
6.37311 12.67149 2.87848 2.746445 -0.593271 2.162677
7.89757 11.32972 6.55082 0.179794 0.772156 1.373031
6.42751 10.38345 8.47444 -1.332734 -8.188610 9.309798
8.72125 11.58542 11.35932 0.381211 -2.041544 0.308966
5.61366 12.56600 7.81888 0.871473 -4.383603 -4.035468
8.09761 13.85006 12.15746 -2.468273 -4.893242 -0.531549
8.96894 13.60403 9.75601 -3.546949 0.028856 0.673761
6.55192 12.76280 10.18740 0.487080 -0.903162 2.247736
7.86143 11.20467 13.79483 0.234765 0.228622 0.678187
5.48192 10.40353 13.31326 -2.331270 -0.762583 -3.320797
11.01903 0.57689 1.31203 -0.765894 -3.206824 4.306633
13.40501 2.00329 4.08590 1.149321 -1.116184 0.456318
12.79961 4.45079 4.83386 0.845207 3.168395 4.349038
13.70801 4.09836 2.48750 0.946225 0.844964 -1.710773
11.22377 3.31544 2.87730 5.083786 -0.908698 4.207863
10.40617 0.79754 6.23704 -3.832124 -0.009027 -3.753294
11.00030 0.46996 8.62014 1.040806 3.158045 -0.301536
13.53573 1.93034 11.47458 -0.731980 7.450763 -8.205676
10.44897 2.91551 7.85435 -1.780845 4.625628 2.641803
12.84962 4.27831 12.19725 -0.548772 -1.201845 -0.724282
13.67597 3.84491 9.64506 3.047881 1.188211 -2.739766
11.32633 3.16490 10.27177 -1.622839 0.132158 -0.281654
12.62132 1.66201 13.84741 3.725939 1.163817 -0.043245
10.40256 0.76569 13.44482 -8.143649 -4.385747 -8.670988
11.06762 5.39995 1.31362 1.254297 3.227055 -0.076992
13.43498 6.83725 4.19262 1.092325 -2.828062 2.158016
10.46901 7.70574 0.48238 -1.454124 2.206226 -1.556246
12.72066 9.19819 4.93428 -1.341141 -1.850409 -0.490367
11.27425 7.99443 2.91570 -0.011715 -0.247709 0.510406
12.57285 6.44395 6.64793 -0.359071 -0.321377 1.531937
10.17622 5.62636 6.22127 1.631580 -0.571472 0.236503
10.97806 5.32353 8.64273 0.621755 0.231362 1.074537
10.44060 7.73166 7.82362 -0.027362 -2.339844 -3.325384
12.79192 8.87952 12.15697 0.242467 7.842918 12.336772
13.59392 8.73500 9.62328 4.715333 1.760650 -3.835793
11.14204 8.19066 10.00460 11.352368 -5.403103 12.153967
12.68629 6.39457 13.76762 -2.443426 0.879265 1.397944
10.26656 5.70515 13.27059 -2.801247 -1.206086 -3.260894
11.01468 10.07992 1.16124 0.858591 0.399548 0.437139
13.43259 11.68950 4.17887 2.710536 -5.230300 1.587928
10.55311 12.59508 0.38502 2.324323 -5.476430 -4.343620
12.85823 14.01722 4.90878 0.651803 0.807058 0.402762
13.64397 13.66595 2.47390 3.461927 -0.202741 -3.249587
12.59428 11.34349 6.53050 -1.269393 -0.508224 1.587085
10.27770 10.47998 6.16769 -5.552442 -1.611436 -5.517990
11.12370 10.19452 8.46285 -0.156218 -4.744040 5.105229
10.47543 12.53093 7.81206 -0.703727 -1.048946 -2.704194
12.73639 14.21634 12.23943 0.442012 -3.199472 -2.723533
13.65305 13.88860 9.67607 4.472701 1.342826 -4.143522
11.23593 12.87864 10.14284 5.045639 -1.025452 3.995761
12.70148 11.13383 13.62367 2.131852 0.778021 -0.121121
10.26598 10.38995 13.20133 0.878374 -0.358081 -0.882435
4.04391 1.68915 3.86823 -1.561744 2.437966 1.527227
4.15095 6.56368 11.09400 -1.949601 2.665571 1.058054
0.75350 10.11473 6.02691 -2.168127 0.843555 -0.269985
7.97239 2.04500 6.69566 -3.546207 -3.277796 -1.307974
6.39575 7.67450 3.08919 2.214767 1.387371 0.959983
7.87286 13.89639 4.90361 0.771433 -0.835854 1.780211
5.66474 10.19832 5.89218 -3.781676 1.209842 -0.630908
10.24735 3.10491 0.21828 1.846098 0.530009 3.285951
12.80573 2.00166 6.68254 -2.152790 -0.442240 1.851938
13.57441 9.16080 2.39027 2.332907 -2.001819 -0.979919
13.62806 6.49036 11.03662 -1.151675 1.879252 2.293986
11.07751 12.54271 3.01672 2.963603 0.208829 0.150720
9.05281 7.17583 10.79314 -3.505994 2.883905 -0.563493
5.07546 8.48585 7.77164 -2.069585 -2.527423 -4.970587
14.05255 10.58876 11.24134 1.118605 0.806042 -0.973426
3.74988 1.09771 3.08354 -1.149092 -1.416793 -2.073411
3.92297 6.00018 10.26570 -0.861476 -1.756237 -2.048073
0.68025 9.12228 6.42858 -0.544660 -0.644415 0.402996
7.81411 2.98801 6.32749 -0.868683 2.545840 -0.824266
6.45827 6.68024 2.70728 0.620594 -0.884879 -0.526693
7.52380 0.26508 4.23877 -0.221253 0.763171 -1.587542
5.73960 9.21411 6.18616 -0.031917 -2.251188 0.800255
10.55207 3.71536 13.81944 0.970460 1.110362 -1.577110
12.74238 3.00143 6.32564 -0.478511 0.987003 -0.481672
13.60734 10.15351 2.74707 0.505548 1.332761 0.693515
13.26071 5.92635 10.27118 -1.486264 -1.447524 -2.089566
11.11159 11.52393 2.67086 0.382079 -0.669866 -0.302494
5.03634 1.90385 3.63748 2.012646 0.533094 -0.098064
5.14591 6.81963 10.91967 1.977952 0.522005 0.131747
1.39747 9.89328 5.21985 0.665925 0.399301 -1.222265
8.54858 2.19693 7.50122 2.172211 0.055674 2.972669
5.74505 7.47516 3.90631 -0.440928 0.361335 1.101392
8.88617 13.47608 5.11615 0.302876 1.032425 -0.232217
6.25024 10.10314 5.05732 1.330217 0.674338 -2.649038
9.25621 2.91632 0.02540 -2.455847 -0.936009 -0.356756
13.43638 2.15025 7.50998 0.885015 -0.115129 1.419426
12.95215 9.29289 1.54339 -0.626743 -0.325784 -1.117347
0.20741 6.68300 10.74334 3.040215 0.402347 -0.516894
10.45016 12.40153 3.82240 -1.171367 0.239702 2.188870
8.46631 5.74074 11.55709 -0.859509 1.692733 -5.363113
13.52791 12.36947 11.26812 3.715404 -5.783988 2.722868
5.61627 6.64566 7.86693 -1.874513 3.144746 2.356124
-----------------------------------------------------------------------------------
total drift: 0.011371 -0.039041 0.052631
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1724.3883934763 eV
energy without entropy= -1724.4183647056 energy(sigma->0) = -1724.39838389
d Force =-0.2067459E+02[-0.153E+03, 0.112E+03] d Energy =-0.1444097E+02-0.623E+01
d Force =-0.2789895E+04[-0.338E+04,-0.220E+04] d Ewald =-0.2830810E+04 0.409E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 14.440974 1 .order 20.674589 -111.975832 153.325010
(g-gl).g = 0.105E+03 g.g = 0.105E+03 gl.gl = 0.222E+03
g(Force) = 0.105E+03 g(Stress)= 0.000E+00 ortho = 0.272E+00
gamma = 0.47367
trial = 1.06102
opt step = 0.48495 (harmonic = 0.44783) maximal distance =0.15455398
next E = -1765.014146 (d E = -26.18478)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.1257282E+02 (-0.9848496E+03)
number of electron 1158.0000095 magnetization
augmentation part 77.8519024 magnetization
free energy = -0.173696121492E+04 energy without entropy= -0.173699006394E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.3473601E+02 (-0.4602331E+02)
number of electron 1158.0000103 magnetization
augmentation part 80.2879136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
0.7279
free energy = -0.177169722545E+04 energy without entropy= -0.177170882127E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.4743054E+01 (-0.1171292E+01)
number of electron 1158.0000102 magnetization
augmentation part 79.0688854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
0.9407 1.7425
free energy = -0.176695417115E+04 energy without entropy= -0.176696576696E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.2486764E+01 (-0.1153611E+01)
number of electron 1158.0000101 magnetization
augmentation part 77.7625269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
1.9787 0.8699 0.8699
free energy = -0.176446740715E+04 energy without entropy= -0.176447900296E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.2583146E-01 (-0.3409297E+00)
number of electron 1158.0000099 magnetization
augmentation part 78.0119663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.2223 0.7751 0.7751 0.6307
free energy = -0.176449323861E+04 energy without entropy= -0.176450483442E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.6010198E-01 (-0.3338165E-01)
number of electron 1158.0000100 magnetization
augmentation part 78.0639271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
2.3493 1.2004 0.9230 0.8955 0.8955
free energy = -0.176443313664E+04 energy without entropy= -0.176444473245E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) : 0.7721371E-01 (-0.1357373E-01)
number of electron 1158.0000100 magnetization
augmentation part 78.2238392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.5790 1.2620 1.2620 0.8695 0.8329 0.8329
free energy = -0.176435592293E+04 energy without entropy= -0.176436751874E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.1825772E-01 (-0.3131677E-02)
number of electron 1158.0000099 magnetization
augmentation part 78.2279590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
2.6513 1.6265 1.6265 0.9166 0.9166 0.8178 0.8178
free energy = -0.176433766521E+04 energy without entropy= -0.176434926103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.6040455E-02 (-0.2527168E-02)
number of electron 1158.0000099 magnetization
augmentation part 78.2027562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
2.8180 1.5836 1.5836 1.0508 1.0508 0.8455 0.8455 0.8455
free energy = -0.176433162476E+04 energy without entropy= -0.176434322059E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.9082660E-03 (-0.1208800E-02)
number of electron 1158.0000099 magnetization
augmentation part 78.2371137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
2.6427 1.7003 1.7003 1.1149 1.1149 0.8586 0.8586 0.9035 0.6781
free energy = -0.176433071649E+04 energy without entropy= -0.176434231232E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.4149764E-03 (-0.1617973E-03)
number of electron 1158.0000099 magnetization
augmentation part 78.2295587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
2.7396 2.3708 1.6790 1.6790 1.1516 0.8367 0.8087 0.8087 0.9355 0.9355
free energy = -0.176433030151E+04 energy without entropy= -0.176434189735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3734056E-03 (-0.4260873E-04)
number of electron 1158.0000099 magnetization
augmentation part 78.2327633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
3.8137 2.6319 1.6597 1.3009 1.3009 1.1174 0.8272 0.8272 0.9472 0.9472
0.8112
free energy = -0.176432992811E+04 energy without entropy= -0.176434152395E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.1082455E-03 (-0.6047947E-04)
number of electron 1158.0000099 magnetization
augmentation part 78.2274465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
4.0240 2.6265 1.5722 1.5722 1.1885 1.1885 0.8496 0.8496 0.8593 0.8593
0.7997 0.7997
free energy = -0.176432981986E+04 energy without entropy= -0.176434141571E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.3119430E-04 (-0.5006552E-04)
number of electron 1158.0000099 magnetization
augmentation part 78.2235643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
4.0519 2.5780 1.7229 1.7229 1.0127 1.0127 0.8336 0.8336 1.0001 1.0001
0.7714 0.7512 0.7512
free energy = -0.176432985106E+04 energy without entropy= -0.176434144691E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.8377596E-05 (-0.3552725E-05)
number of electron 1158.0000099 magnetization
augmentation part 78.2235643 magnetization
free energy = -0.176432984268E+04 energy without entropy= -0.176434143853E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 3.2334 XC(G=0): -8.9650 alpha+bet : -9.7764
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
18.840 26.289 0.004 0.000 0.006 0.007 0.000 0.011
26.289 36.687 0.005 0.000 0.008 0.010 0.001 0.015
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0.000 0.001 -0.000 7.871 0.001 -0.001 14.686 0.002
0.011 0.015 0.001 0.001 7.872 0.001 0.002 14.687
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 1550.30810 1550.30810 1550.30810
Ewald -14553.61309-14040.26539-13718.36448 417.33395 227.98164 -230.43298
Hartree 8265.35546 9110.57175 8688.35470 169.41300 72.10687 -133.73087
E(xc) -5297.37236 -5294.29817 -5295.72091 1.08917 0.10851 -0.49205
Local -10513.44236-11927.42043-11750.62124 -552.66386 -280.41591 361.46339
n-local -1066.73161 -1140.96542 -1094.34985 -2.38442 8.23900 -0.07825
augment 578.10731 589.51636 579.42473 -0.98856 -1.84863 0.79600
Kinetic 20929.12895 21093.25254 20939.94970 -26.57849 -38.89945 14.81269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -108.2596146 -59.3006505 -101.0192535 5.2207923 -12.7279541 12.3379302
in kB -58.3311315 -31.9516567 -54.4299680 2.8130039 -6.8579218 6.6477738
external PRESSURE = -48.2375854 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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0.489E+02 0.930E+02 0.122E+03 -.638E+02 -.108E+03 -.165E+03 0.139E+02 0.141E+02 0.420E+02 0.111E-02 0.185E-02 0.127E-02
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-----------------------------------------------------------------------------------------------
-.163E+02 -.316E+02 -.395E+02 0.110E-11 -.849E-12 -.261E-12 0.163E+02 0.315E+02 0.395E+02 -.384E-02 0.308E-02 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.58619 1.48611 0.09423 -1.295437 -0.170704 0.154123
3.96305 0.75736 5.47380 0.040679 0.701653 -1.230111
0.75385 3.93559 1.82040 0.559140 -0.420143 -0.180337
3.08951 3.33791 3.68236 0.967662 -1.266312 -1.597860
1.57486 1.48235 7.26735 1.357259 0.764329 -2.241803
3.98203 0.85953 12.63961 -1.328632 0.633529 0.352655
0.80883 3.91127 9.03545 0.336990 -1.341520 0.235813
3.15599 3.25161 10.88617 1.849266 0.526893 0.176647
1.60972 6.27608 0.05491 -0.701017 -0.932220 0.347480
4.00473 5.61169 5.47724 -1.782043 -0.100394 -0.246683
0.89309 8.66947 1.77325 -0.500359 0.432037 0.350965
3.19844 8.03903 3.69386 -0.848172 -0.158499 -1.703143
1.63440 6.28244 7.30496 -1.622336 -0.256190 -0.103768
3.99585 5.61206 12.67562 -0.564405 0.779159 -0.562902
0.76118 8.76834 9.08173 0.059973 -1.045179 -0.818841
3.17831 8.19580 10.86556 1.420762 -0.142983 0.679847
1.66771 11.05828 0.06954 -0.436949 -0.252173 0.635597
3.89161 10.49360 5.38699 0.185194 -0.357986 0.308674
0.76291 13.45690 1.78559 -0.236870 -0.008538 0.948604
3.06345 12.81035 3.68671 0.939154 1.599864 -1.176077
1.59331 11.17819 7.33236 -0.860423 -1.629025 -1.202465
4.03404 10.50286 12.60893 -0.129274 1.416249 0.937742
0.74551 13.57431 9.03108 0.534616 -0.591479 1.063394
3.13757 12.88158 10.86753 1.169934 0.772328 -0.255281
6.29982 1.43584 0.12350 1.232243 -0.950059 -1.261240
8.87882 1.11540 5.37141 -0.286732 -1.476575 2.742773
5.51846 3.84727 1.81176 0.721788 -0.218657 1.139688
8.01193 3.42682 3.61761 1.715450 1.083308 -0.188386
6.30282 1.36077 7.28870 0.535402 0.012398 -0.569677
8.72763 0.79575 12.61807 2.953253 1.238072 3.704353
5.59258 3.65452 9.13393 0.331988 -3.944152 -1.183034
7.91990 3.14951 11.00602 1.592765 0.014622 -0.374031
6.32487 6.26498 0.06831 0.342320 -0.857491 0.332277
8.82036 5.79616 5.46753 0.122692 -0.325551 -1.225191
5.51810 8.71262 1.77987 1.626071 -1.059371 0.790772
8.10370 8.14743 3.70027 -0.137112 -0.188621 -0.655334
6.53921 5.81775 7.23766 -3.358091 0.188559 2.469500
8.69430 5.36937 12.85705 -0.385542 1.079432 -2.563927
5.52627 8.93611 9.10018 0.763377 2.299527 -0.536907
7.88225 8.49285 10.67608 7.862133 0.284178 1.423682
6.42042 11.10277 0.06147 -0.570667 -0.524553 -0.639901
8.77630 10.54649 5.43637 0.633787 0.865940 0.378608
5.48637 13.41936 1.80397 0.407117 -0.724515 0.011036
7.90245 12.77236 3.43117 0.220944 0.966497 0.871114
6.45346 11.21359 7.21712 -1.690221 0.065270 -0.326341
8.84190 10.55826 12.61598 -1.185086 1.242906 0.325422
5.54647 13.44306 9.06965 1.910272 -0.057991 0.140910
7.96431 12.89122 10.87884 1.202009 0.550602 -0.610823
11.22171 1.52093 0.08238 -2.233512 0.553448 -0.968893
13.60868 0.95366 5.37661 -1.697815 1.451047 0.500512
10.34524 4.08686 1.84054 1.202646 -1.456194 -1.747106
12.78051 3.38529 3.61703 -1.165724 1.076763 -0.375127
11.13636 1.54008 7.36517 0.119564 0.958465 0.406034
13.61532 1.03871 12.68810 -2.263452 0.631513 0.738461
10.33304 3.91977 9.17228 0.394862 -0.481824 0.048059
12.72431 3.30396 10.90187 2.461235 -0.040413 0.030638
11.17337 6.38047 0.01636 -0.224002 -1.303924 -0.357571
13.57212 5.77556 5.49218 -2.269882 0.667099 -0.661973
10.36081 8.67906 1.73869 0.533231 1.129537 0.876489
12.68702 8.11941 3.69517 1.142867 1.484221 -1.249763
11.14480 6.33313 7.36761 -1.126151 0.018546 0.021406
13.58806 5.64102 12.66310 -0.366378 0.453698 -0.455180
10.36495 8.81047 9.02098 1.508741 0.614806 -1.708666
12.79172 8.14873 10.89117 -2.344253 -1.376685 -3.774091
11.29046 11.10671 14.26674 -2.838249 0.318795 1.539593
13.45060 10.56699 5.38689 -0.201578 0.123580 0.317998
10.27798 13.52009 1.65752 1.992845 -0.836468 0.225412
12.76995 12.98538 3.64847 -0.425898 0.463368 -0.527691
11.15463 11.16993 7.28073 -0.121933 -0.105785 -0.775492
13.73011 10.25133 12.70190 -1.033907 -0.653927 -0.069595
10.34190 13.51784 9.05439 0.164254 -0.418976 -0.634886
12.65230 13.30518 10.83620 1.699782 -1.126388 0.748080
1.51613 0.48913 1.41599 -0.090323 -0.016162 -0.444685
0.83084 2.90828 0.51893 0.493089 -0.581301 -0.158028
3.15734 4.22896 5.02926 0.714176 1.567722 0.882070
4.04229 4.10783 2.50828 1.234996 -0.166066 -0.839370
1.59001 3.14353 2.98350 1.344397 0.593844 1.209101
3.12978 1.65962 6.54273 -2.895988 -0.412909 1.990709
0.70198 0.72213 6.06416 0.254579 0.310980 -0.301688
1.57272 0.54867 8.57616 -0.459441 -0.711191 0.714804
3.89964 1.84588 11.32249 -0.384559 0.279627 0.011702
0.94036 2.96656 7.67286 0.592491 -0.422549 0.256833
3.20237 4.23547 12.21970 0.188831 -0.253838 -0.144705
4.14133 3.96240 9.70719 -1.267898 -0.282757 0.846181
1.71363 3.10942 10.18566 -0.270528 0.542252 0.202192
3.06714 1.65997 13.80736 -0.222097 -0.650354 0.229839
0.64635 0.69229 13.33045 1.277455 0.549700 0.333396
1.55955 5.29694 1.38364 -0.336097 -0.109191 -0.037833
3.88718 6.58974 4.12850 -0.228541 0.214138 0.426576
0.87616 7.66040 0.46260 0.374924 0.457597 0.048413
3.21330 8.97615 5.00305 0.236239 1.258529 0.553192
4.05017 8.86108 2.51817 0.171200 -0.304562 -0.769645
1.66403 7.84966 2.97611 2.227996 0.302132 1.294296
3.12927 6.45555 6.64786 -0.500448 -0.858303 0.268745
0.65268 5.52024 6.13950 0.539118 0.707992 0.332336
1.55469 5.32243 8.66100 -0.228189 -0.138395 -0.293866
0.82625 7.64808 7.78678 0.836535 0.318400 0.342608
3.30897 9.11766 12.25099 -0.295174 -1.139687 -0.848844
4.04756 9.02358 9.73458 1.066339 0.583626 0.247223
1.71664 8.01200 10.19605 -0.040741 0.474526 0.752501
3.09311 6.47216 13.80041 0.264215 -0.760437 -0.119478
0.73196 5.48930 13.29730 -1.202965 0.046638 -0.629686
1.66840 10.08482 1.38572 0.371313 -0.127692 -0.342294
3.81210 11.43635 4.03512 -0.444894 -0.939856 0.430334
0.83884 12.44407 0.49356 0.544545 -0.603961 -0.400899
3.15626 13.76720 5.01843 0.015762 -0.391939 -0.032409
3.98613 13.51377 2.43082 0.002346 -0.369524 -0.022888
1.59471 12.67562 2.98914 0.389560 0.440276 0.515525
3.08692 11.31356 6.60204 -0.258999 -0.377067 0.735616
1.53841 10.14668 8.66588 -0.356653 0.324214 -0.185944
3.93443 11.48603 11.28636 -0.512457 0.421062 -0.140531
0.79082 12.56768 7.73610 0.515052 -0.413828 0.039127
3.20587 13.85276 12.21533 0.287887 -0.044144 -0.335779
4.09474 13.68064 9.71872 -0.828122 -0.771159 0.535427
1.63531 12.72066 10.20910 0.598421 0.938121 0.129275
3.13718 11.26627 13.77221 -0.565502 0.003666 0.547526
0.83400 10.19451 13.30813 -0.579913 0.246034 0.318230
6.22639 0.47391 1.45290 -0.676373 -0.190639 0.024870
8.85146 2.07946 4.07448 -0.299284 0.951625 -1.169394
5.60198 2.85407 0.50926 -0.005993 -0.161867 0.118384
8.00420 4.45939 4.91636 0.313818 0.021902 0.136609
8.87030 4.25439 2.46951 -0.470744 -0.119699 0.573410
6.57820 3.12875 2.95225 -0.930239 0.485249 -0.264802
5.46799 0.58649 6.10315 -0.750180 -0.000299 -0.212550
6.36740 0.39792 8.60238 -0.305332 -0.409232 0.746535
8.73817 1.76095 11.36500 -0.442120 1.053236 -1.607714
5.48349 2.65837 7.77419 -0.959691 1.513035 1.718447
7.92255 3.93534 12.42138 0.007595 0.044605 1.895353
8.87915 4.00837 9.95228 0.737862 -0.203470 -0.988724
6.47593 2.90886 10.31378 0.145956 0.074730 0.574660
7.84332 1.50879 13.82255 -2.047588 -0.214978 1.353747
5.46643 0.65781 13.29493 -0.960436 0.486566 -0.407499
6.29612 5.21029 1.35826 -0.396802 0.439699 -0.042157
8.87214 6.77226 4.16999 0.420549 0.185272 0.202030
5.61229 7.66961 0.45110 -0.075908 0.656823 0.258233
8.15396 9.11669 5.01657 0.197707 -0.217486 0.445281
8.89484 8.96325 2.47518 1.011995 -0.839803 -0.768133
7.87466 6.46900 6.61587 -0.650943 -0.558789 0.727352
5.47725 5.27562 6.07798 -0.194869 -0.274837 -1.137157
6.49295 4.81467 8.62875 2.118491 2.855673 -2.389315
8.01664 9.22116 12.16478 -0.655653 -0.885058 -1.326094
8.93149 9.17657 9.57867 -2.304301 1.540295 -0.136071
6.60066 8.01034 9.99133 -3.714944 0.074985 -1.311342
7.87133 6.40735 13.86895 -0.868065 -0.779723 0.879884
5.49800 5.41668 13.33075 -1.221276 0.167242 -0.731020
6.35065 10.10775 1.36218 -0.854860 -1.055893 0.297810
8.63900 11.40281 4.02541 -0.278357 0.241048 -0.484767
5.61907 12.46392 0.47292 0.252452 0.188625 -0.376673
8.73595 13.58164 2.18130 -0.965606 -0.834479 0.015122
6.34403 12.60228 2.92788 1.270356 -0.002162 0.397212
7.92758 11.41585 6.54770 0.134679 -0.277121 0.882593
6.40661 10.27407 8.57686 -0.487498 -1.364593 1.696682
8.79561 11.53876 11.29821 -0.414029 -0.047702 0.166970
5.56733 12.54948 7.72691 0.706365 -1.587784 -0.976891
8.02881 13.81784 12.24225 -0.808209 -1.789324 -0.837210
8.90117 13.69503 9.75544 -0.719712 -0.396231 -0.123529
6.49469 12.65454 10.21061 0.334527 0.524757 0.598372
7.92627 11.30509 13.80385 -0.502893 -0.575233 0.375717
5.53019 10.30742 13.27819 -0.815139 0.518796 -0.900795
11.05124 0.59259 1.40029 -0.450243 -1.222648 0.997391
13.48298 1.98746 4.03493 0.129060 -0.499191 0.355816
12.72530 4.43989 4.93528 0.957797 -0.029810 -0.103667
13.64711 4.19999 2.47737 0.942532 -0.413721 -0.830615
11.24096 3.23056 2.92091 2.030413 0.342923 1.564579
10.35605 0.74768 6.18671 -2.056343 0.365792 -2.115856
11.09110 0.52545 8.66824 -0.283635 0.475788 -0.066982
13.59212 1.96432 11.37351 -0.319411 1.448719 -1.125311
10.37768 2.99250 7.80972 0.123664 -0.518813 0.501688
12.78690 4.25906 12.23487 0.150603 -0.151201 0.086040
13.63593 3.96744 9.61482 0.854553 -0.401950 -0.045131
11.26845 3.07417 10.27306 -0.005513 0.618067 0.130886
12.69167 1.75468 13.85127 0.760770 -0.077367 0.493508
10.32458 0.70125 13.35720 -3.123212 -0.616137 -2.540036
11.12966 5.43243 1.35430 0.085005 0.973749 0.298138
13.52440 6.77416 4.15849 -0.426679 0.036333 0.645390
10.39378 7.76269 0.40254 0.200652 -0.163484 -0.245129
12.66910 9.16202 4.97686 -0.382559 0.097728 0.004452
11.23824 7.92057 2.90981 0.167567 0.006856 0.724567
12.63681 6.53979 6.67941 -0.474769 -0.956463 0.274586
10.23087 5.52456 6.20874 0.256730 0.455852 -0.004991
11.05366 5.35484 8.72711 -0.371318 -0.203419 -0.227988
10.36081 7.76091 7.74320 0.602130 -1.041575 -0.600779
12.82232 8.93525 12.25324 0.311098 1.164593 2.716782
13.59086 8.82346 9.62254 1.934942 0.511697 -1.237811
11.22298 8.08826 10.11246 3.655402 -0.603203 3.519703
12.69849 6.49165 13.77717 -0.796971 -0.293796 0.622721
10.31409 5.60970 13.19780 -0.979500 0.191359 0.286341
11.10918 10.12599 1.24826 -0.449077 -0.563612 -0.297809
13.50874 11.62359 4.11363 0.502557 -0.859509 0.499852
10.52890 12.55243 0.29885 1.023773 -1.012609 -0.359292
12.77290 13.97910 4.95501 0.918968 0.726932 0.115813
13.61911 13.74158 2.42972 1.547393 -0.764607 -0.827335
12.62519 11.41532 6.56093 -0.801664 -0.573136 0.561632
10.28160 10.37321 6.11667 -1.410281 0.642046 -1.026150
11.18492 10.18559 8.55610 -0.379088 -0.663559 0.309990
10.39352 12.55096 7.73187 0.137489 -0.091988 -0.188065
12.70725 14.16906 12.24344 -0.649649 -0.834584 -1.038144
13.65153 13.92859 9.66598 0.941488 0.407584 -1.374232
11.24299 12.76716 10.17574 1.503356 0.658019 1.407455
12.77988 11.21265 13.63265 0.023283 -0.226155 0.145754
10.32293 10.28784 13.20712 -0.170053 0.479112 -0.783083
4.01621 1.72509 3.88564 0.731461 -0.182656 -0.931905
4.12143 6.60835 11.10321 0.591280 -0.219931 -0.843842
0.73692 10.13807 6.01212 -0.136639 -1.626935 0.368062
7.93230 2.00458 6.68866 -0.303691 0.660750 0.021900
6.40928 7.70504 3.10733 0.235141 -1.664424 -0.184395
7.85213 13.88663 4.94684 0.735034 0.170614 -0.075794
5.63189 10.19844 5.89638 -0.340108 -1.012814 -0.167963
10.28755 3.09777 0.25227 -1.425834 0.838566 -0.395540
12.77360 1.99002 6.70505 0.307933 1.190492 0.162896
13.58764 9.13259 2.37087 0.292058 1.313863 0.124792
13.58982 6.53837 11.05647 1.222702 -0.830172 -0.926118
11.10633 12.55413 3.02338 -0.079279 -1.510979 -0.104300
8.99625 7.25676 10.80274 -1.726391 1.004916 -0.060212
5.11871 8.43530 7.67973 -1.004203 -0.935217 -0.677029
13.99937 10.62519 11.20004 1.209487 0.445231 -0.901591
3.75762 1.04781 3.02470 -0.341969 0.578310 0.749294
3.93273 5.94943 10.20458 -0.341398 0.454000 0.857472
0.68934 9.03890 6.45380 -0.345587 2.069338 -0.541387
7.82696 3.06097 6.30286 -0.454342 -0.961176 0.314804
6.44578 6.59014 2.67750 0.428470 2.208005 0.601588
7.49447 0.27407 4.22589 0.503327 -0.055245 -0.125456
5.75578 9.11622 6.22278 -0.469530 1.484133 -0.287231
10.53117 3.76205 13.75750 0.521816 -0.698087 0.906223
12.76093 3.08471 6.30078 -0.502039 -1.801846 0.446779
13.58908 10.24771 2.77628 0.507226 -2.133206 -0.550193
13.26467 5.87439 10.20907 -0.288036 0.540537 0.847888
11.09335 11.43548 2.65106 0.510428 2.000299 0.386074
5.10889 1.89836 3.59992 -1.160504 0.220683 0.732749
5.21725 6.81709 10.88744 -1.074496 0.101324 0.685909
1.44441 9.86277 5.19354 -0.664753 0.756979 0.187448
8.60301 2.22320 7.53277 -0.320420 -0.462557 0.083793
5.69978 7.44293 3.93330 0.731623 0.773482 -0.242666
8.87431 13.46053 5.13392 0.067101 0.712440 -0.414185
6.29442 10.06302 5.04687 -0.168557 0.924459 -0.707695
9.17710 2.91941 -0.01699 1.479981 -0.355183 0.764148
13.48127 2.17896 7.53588 -0.456763 -0.554701 -0.110292
12.90611 9.32557 1.51728 0.468157 -0.637348 0.163154
0.28319 6.67951 10.70130 -0.973977 0.156376 0.779361
10.39930 12.36797 3.85185 0.471531 0.668977 0.055453
8.48065 5.80410 11.46781 0.138201 -0.183857 1.033264
13.59712 12.27806 11.27967 -1.092074 0.440930 -0.189049
5.55430 6.72950 7.87533 1.256965 -0.341717 -0.313793
-----------------------------------------------------------------------------------
total drift: 0.031035 -0.079536 -0.021206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1764.3298426792 eV
energy without entropy= -1764.3414385297 energy(sigma->0) = -1764.33370796
d Force = 0.4172659E+02[ 0.206E+00, 0.832E+02] d Energy = 0.3994145E+02 0.179E+01
d Force = 0.1677740E+04[ 0.152E+04, 0.184E+04] d Ewald = 0.1684401E+04-0.666E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1866178E+02 (-0.6747259E+03)
number of electron 1157.9999967 magnetization
augmentation part 79.7344247 magnetization
free energy = -0.174566806905E+04 energy without entropy= -0.174567966486E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.1780270E+02 (-0.2131810E+02)
number of electron 1157.9999964 magnetization
augmentation part 80.1466555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8857
0.8857
free energy = -0.176347077259E+04 energy without entropy= -0.176348236840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.2684499E+01 (-0.6046848E+00)
number of electron 1157.9999964 magnetization
augmentation part 79.4494960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
1.0049 1.6685
free energy = -0.176078627370E+04 energy without entropy= -0.176079786951E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.1020659E+01 (-0.3926436E+00)
number of electron 1157.9999964 magnetization
augmentation part 79.1854842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
1.7890 1.0515 0.8837
free energy = -0.175976561455E+04 energy without entropy= -0.175977721036E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.6851904E-02 (-0.1152623E+00)
number of electron 1157.9999965 magnetization
augmentation part 79.1998562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
1.9265 0.9898 0.9898 0.5734
free energy = -0.175975876265E+04 energy without entropy= -0.175977035846E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) : 0.2097921E-01 (-0.2102907E-01)
number of electron 1157.9999965 magnetization
augmentation part 79.1919418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
2.1971 1.2556 0.9982 0.8597 0.8597
free energy = -0.175973778343E+04 energy without entropy= -0.175974937924E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) : 0.2223411E-01 (-0.1662286E-02)
number of electron 1157.9999965 magnetization
augmentation part 79.2126963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
2.6406 1.5071 1.2632 0.9010 0.8707 0.8707
free energy = -0.175971554932E+04 energy without entropy= -0.175972714513E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.1176020E-01 (-0.2510570E-02)
number of electron 1157.9999964 magnetization
augmentation part 79.2178251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
2.9162 2.0482 1.5355 0.9357 0.9357 0.8845 0.8845
free energy = -0.175970378913E+04 energy without entropy= -0.175971538494E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.2848901E-02 (-0.1899160E-02)
number of electron 1157.9999964 magnetization
augmentation part 79.2002823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
2.9080 1.8816 1.4767 0.9253 0.9253 0.9554 0.9554 0.8424
free energy = -0.175970094022E+04 energy without entropy= -0.175971253604E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) :-0.7177920E-03 (-0.9289973E-03)
number of electron 1157.9999964 magnetization
augmentation part 79.2118398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
2.8946 1.9068 1.4611 0.9226 0.9226 0.9483 0.9483 0.8265 0.2106
free energy = -0.175970165802E+04 energy without entropy= -0.175971325383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1085134E-03 (-0.1775048E-04)
number of electron 1157.9999964 magnetization
augmentation part 79.2119260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
2.9700 1.8717 1.8717 1.1057 1.1057 0.8800 0.8933 0.8933 0.7876 0.7876
free energy = -0.175970154950E+04 energy without entropy= -0.175971314531E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.2998846E-03 (-0.6136543E-04)
number of electron 1157.9999964 magnetization
augmentation part 79.2123554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
3.9562 2.4808 1.9144 1.3624 0.8616 0.8616 0.8314 0.8314 1.0274 0.9454
0.7271
free energy = -0.175970124962E+04 energy without entropy= -0.175971284543E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.9789698E-04 (-0.3231148E-04)
number of electron 1157.9999964 magnetization
augmentation part 79.2124712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
4.0058 2.6068 1.6791 1.6791 1.1182 1.1182 0.8956 0.8956 0.8716 0.8716
0.8271 0.8271
free energy = -0.175970115172E+04 energy without entropy= -0.175971274753E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.3926340E-05 (-0.2367552E-04)
number of electron 1157.9999964 magnetization
augmentation part 79.2124106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
4.0314 2.6230 1.6874 1.6874 1.1122 1.1122 0.8922 0.8922 0.8723 0.8723
0.8276 0.8276 0.1987
free energy = -0.175970114779E+04 energy without entropy= -0.175971274361E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3646695E-05 (-0.3989984E-05)
number of electron 1157.9999964 magnetization
augmentation part 79.2124106 magnetization
free energy = -0.175970115144E+04 energy without entropy= -0.175971274725E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -86.8103 2 -86.4915 3 -87.0223 4 -86.6892 5 -86.4652
6 -86.7963 7 -87.5301 8 -86.7605 9 -86.7382 10 -87.0130
11 -86.5657 12 -87.0125 13 -87.4916 14 -85.9923 15 -86.7738
16 -85.8994 17 -86.5583 18 -85.8329 19 -86.9383 20 -86.7562
21 -85.8660 22 -86.7509 23 -86.1576 24 -86.6142 25 -87.3523
26 -86.7842 27 -87.1270 28 -87.1577 29 -86.7522 30 -87.6057
31 -87.2008 32 -87.0672 33 -86.6628 34 -86.8971 35 -86.4062
36 -86.6207 37 -85.8990 38 -86.8938 39 -86.5649 40 -88.2534
41 -87.1745 42 -87.1601 43 -87.2197 44 -86.8201 45 -86.3326
46 -87.4759 47 -86.7760 48 -86.6096 49 -87.3130 50 -86.2365
51 -86.9451 52 -87.2106 53 -86.7878 54 -86.9806 55 -87.7759
56 -87.3377 57 -86.8689 58 -87.6259 59 -87.4365 60 -86.7184
61 -87.7256 62 -86.5521 63 -88.2003 64 -86.7783 65 -87.8792
66 -86.3104 67 -86.8979 68 -86.7772 69 -87.2940 70 -87.1264
71 -86.9314 72 -85.9428 73 -72.9015 74 -73.0302 75 -72.5250
76 -72.8594 77 -72.7151 78 -72.2377 79 -72.2611 80 -71.9854
81 -72.8139 82 -73.1795 83 -72.4115 84 -73.3987 85 -72.8163
86 -72.7084 87 -72.9686 88 -73.1917 89 -73.2727 90 -72.6350
91 -72.5527 92 -72.4098 93 -72.6414 94 -73.1651 95 -73.1303
96 -73.3201 97 -73.4221 98 -72.0267 99 -72.1577 100 -72.3568
101 -72.2883 102 -72.6931 103 -72.4218 104 -71.9394 105 -72.9301
106 -72.5699 107 -73.3973 108 -72.7922 109 -71.6491 110 -72.2275
111 -72.6814 112 -71.7856 113 -72.6310 114 -72.6290 115 -72.5065
116 -72.6401 117 -72.8193 118 -73.2786 119 -72.5926 120 -72.8100
121 -73.3881 122 -72.9361 123 -73.3397 124 -72.6382 125 -72.7408
126 -72.9162 127 -72.9813 128 -72.5757 129 -73.4603 130 -73.2627
131 -73.7774 132 -72.9528 133 -73.0468 134 -72.7241 135 -72.5310
136 -72.7601 137 -72.8548 138 -72.0908 139 -72.6603 140 -72.0646
141 -74.0547 142 -74.0050 143 -72.9360 144 -72.5839 145 -72.2440
146 -72.6243 147 -73.1781 148 -73.0235 149 -72.4152 150 -72.5754
151 -72.7626 152 -72.5451 153 -73.0468 154 -72.3303 155 -72.5848
156 -73.0028 157 -72.8662 158 -73.4505 159 -73.0688 160 -72.9324
161 -72.5656 162 -73.6378 163 -72.9525 164 -72.8848 165 -72.4515
166 -72.8314 167 -73.1551 168 -73.4887 169 -73.0184 170 -73.6530
171 -73.3286 172 -73.2219 173 -73.4752 174 -72.9544 175 -72.9553
176 -72.9083 177 -72.5807 178 -72.8107 179 -73.5223 180 -73.1800
181 -73.7900 182 -73.9998 183 -72.4228 184 -72.7813 185 -73.4240
186 -72.6462 187 -73.3556 188 -74.1800 189 -72.6263 190 -73.5419
191 -72.2884 192 -72.8474 193 -72.5751 194 -73.4141 195 -73.8157
196 -73.3963 197 -72.2952 198 -72.3445 199 -72.2811 200 -73.4003
201 -73.3615 202 -50.0558 203 -49.4856 204 -49.5211 205 -50.1420
206 -49.9656 207 -50.4327 208 -49.5094 209 -50.5007 210 -49.9933
211 -50.1729 212 -49.9676 213 -50.3796 214 -78.9120 215 -77.2127
216 -76.9273 217 -35.4116 218 -34.8636 219 -35.7517 220 -35.5337
221 -36.1481 222 -36.5930 223 -35.3879 224 -35.6998 225 -35.8018
226 -36.1568 227 -35.5661 228 -36.3942 229 -35.6145 230 -34.8087
231 -34.3473 232 -35.1558 233 -34.7721 234 -36.6464 235 -34.2937
236 -36.4939 237 -35.0448 238 -35.0287 239 -35.7669 240 -35.3825
241 -35.9823 242 -35.0974 243 -35.1586
E-fermi : 2.4665 XC(G=0): -8.8847 alpha+bet : -9.7764
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5425 2.00000
2 -21.6955 2.00000
3 -21.2400 2.00000
4 -19.2172 2.00000
5 -19.1186 2.00000
6 -18.9359 2.00000
7 -18.8713 2.00000
8 -18.7758 2.00000
9 -18.7186 2.00000
10 -18.6623 2.00000
11 -18.5761 2.00000
12 -18.5568 2.00000
13 -18.5303 2.00000
14 -18.5040 2.00000
15 -18.4982 2.00000
16 -18.4030 2.00000
17 -18.3643 2.00000
18 -18.2919 2.00000
19 -18.2810 2.00000
20 -18.2547 2.00000
21 -18.2289 2.00000
22 -18.1900 2.00000
23 -18.1805 2.00000
24 -18.1693 2.00000
25 -18.1487 2.00000
26 -18.1177 2.00000
27 -18.0684 2.00000
28 -18.0223 2.00000
29 -18.0052 2.00000
30 -17.9358 2.00000
31 -17.9246 2.00000
32 -17.8748 2.00000
33 -17.8419 2.00000
34 -17.7892 2.00000
35 -17.7776 2.00000
36 -17.7191 2.00000
37 -17.6972 2.00000
38 -17.6891 2.00000
39 -17.6669 2.00000
40 -17.6252 2.00000
41 -17.5895 2.00000
42 -17.5736 2.00000
43 -17.5707 2.00000
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45 -17.5071 2.00000
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47 -17.4668 2.00000
48 -17.4325 2.00000
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52 -17.3410 2.00000
53 -17.3140 2.00000
54 -17.3100 2.00000
55 -17.2456 2.00000
56 -17.2160 2.00000
57 -17.1947 2.00000
58 -17.1656 2.00000
59 -17.1597 2.00000
60 -17.1448 2.00000
61 -17.1065 2.00000
62 -17.0934 2.00000
63 -17.0709 2.00000
64 -17.0447 2.00000
65 -17.0422 2.00000
66 -17.0215 2.00000
67 -17.0105 2.00000
68 -16.9800 2.00000
69 -16.9654 2.00000
70 -16.9602 2.00000
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73 -16.9256 2.00000
74 -16.9010 2.00000
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77 -16.8258 2.00000
78 -16.8102 2.00000
79 -16.7998 2.00000
80 -16.7728 2.00000
81 -16.7557 2.00000
82 -16.7459 2.00000
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84 -16.7199 2.00000
85 -16.7021 2.00000
86 -16.6903 2.00000
87 -16.6827 2.00000
88 -16.6595 2.00000
89 -16.6583 2.00000
90 -16.6389 2.00000
91 -16.6108 2.00000
92 -16.6055 2.00000
93 -16.5630 2.00000
94 -16.5460 2.00000
95 -16.5274 2.00000
96 -16.5151 2.00000
97 -16.5143 2.00000
98 -16.5073 2.00000
99 -16.4829 2.00000
100 -16.4734 2.00000
101 -16.4539 2.00000
102 -16.4498 2.00000
103 -16.4281 2.00000
104 -16.4134 2.00000
105 -16.4046 2.00000
106 -16.4016 2.00000
107 -16.3896 2.00000
108 -16.3838 2.00000
109 -16.3337 2.00000
110 -16.3252 2.00000
111 -16.3163 2.00000
112 -16.2895 2.00000
113 -16.2211 2.00000
114 -16.1778 2.00000
115 -16.1549 2.00000
116 -16.1399 2.00000
117 -16.1233 2.00000
118 -16.1135 2.00000
119 -16.0950 2.00000
120 -16.0836 2.00000
121 -16.0390 2.00000
122 -16.0175 2.00000
123 -15.9713 2.00000
124 -15.9223 2.00000
125 -15.9162 2.00000
126 -15.8987 2.00000
127 -15.8574 2.00000
128 -15.8383 2.00000
129 -15.8132 2.00000
130 -15.6567 2.00000
131 -15.5316 2.00000
132 -15.3186 2.00000
133 -11.3629 2.00000
134 -10.8400 2.00000
135 -10.6370 2.00000
136 -10.3414 2.00000
137 -10.3038 2.00000
138 -10.2681 2.00000
139 -10.2589 2.00000
140 -10.1739 2.00000
141 -10.1256 2.00000
142 -9.8043 2.00000
143 -9.6951 2.00000
144 -9.6103 2.00000
145 -8.6524 2.00000
146 -8.3682 2.00000
147 -8.2916 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 1550.30810 1550.30810 1550.30810
Ewald -14637.15223-13763.32759-12906.44374 317.36036 177.47132 -327.63228
Hartree 8548.99982 9226.91704 9112.61252 154.03689 83.37558 -157.81172
E(xc) -5328.85553 -5329.37230 -5329.76412 1.53558 0.50531 -0.22198
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n-local -1106.50181 -1112.29553 -1049.44911 -14.19356 -0.38587 -6.81178
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8581268 123.3715967 48.2026513 -6.7266699 -18.5288155 5.2870546
in kB -1.0011733 66.4735863 25.9719675 -3.6243826 -9.9834714 2.8487066
external PRESSURE = 30.4814602 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.398E+02 -.565E+02 -.170E+02 0.497E-12 -.172E-12 0.190E-11 -.398E+02 0.564E+02 0.170E+02 0.808E-02 0.954E-03 0.771E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51915 1.47550 0.09710 1.660736 -0.303973 0.304363
3.93189 0.80264 5.39126 -1.190674 0.067280 2.057801
0.80277 3.92113 1.80185 0.616158 -1.822621 0.823803
3.18145 3.30820 3.61963 0.038149 0.891883 1.057636
1.54240 1.51911 7.21261 1.160508 -4.308260 0.419383
3.90198 0.89623 12.65426 -0.682799 -0.250500 -0.155587
0.85005 3.85954 9.04544 1.151324 -0.990773 -0.398185
3.25620 3.28087 10.86531 -3.112246 -0.971733 3.499649
1.54956 6.21428 0.08174 1.320930 1.423574 -2.074261
3.90495 5.66586 5.47679 1.413996 -1.926195 0.093075
0.89552 8.69026 1.78569 0.761159 -0.581628 0.332249
3.23722 8.02923 3.65684 -0.249387 2.146097 0.047947
1.54993 6.26844 7.31661 0.646189 -0.357928 -0.771586
3.96068 5.65142 12.61822 -0.520460 0.331820 0.139304
0.81192 8.68584 9.02238 1.671379 3.060742 1.981417
3.27272 8.19515 10.85560 -1.187730 -0.877542 0.968165
1.61456 11.04855 0.07891 1.504568 -0.252009 0.950008
3.88158 10.44858 5.39029 0.497170 2.846236 1.670442
0.81565 13.43866 1.80395 -0.329020 -0.194634 -0.453457
3.13394 12.90631 3.61149 -0.865859 -3.519677 2.993776
1.51006 11.06520 7.28943 1.434884 2.528357 -0.520386
4.00307 10.58889 12.64448 -1.946537 -1.950565 -1.295293
0.81635 13.54392 9.08761 -0.414745 -0.591138 -1.912040
3.20572 12.91899 10.86076 -1.361829 -0.297041 0.144236
6.29275 1.38124 0.08887 -2.306152 0.398277 0.342723
8.76603 1.06346 5.46839 1.613067 0.954555 -0.923472
5.60050 3.82225 1.85960 -1.352482 0.989897 -2.460804
8.06908 3.49929 3.62214 -0.483069 -1.591004 -0.609912
6.30980 1.37373 7.27058 -0.726559 -0.751884 0.198327
8.74519 0.87417 12.75003 -1.730508 -2.236386 -4.214141
5.60215 3.48990 9.14355 1.069403 4.479214 -0.087986
8.01545 3.18064 10.97471 -1.620568 0.455575 1.780647
6.29093 6.21830 0.11731 -0.649727 1.415833 -3.418573
8.81892 5.77061 5.42094 -1.359369 2.177477 1.914888
5.61860 8.63785 1.82952 -1.152489 0.028459 -0.151322
8.11788 8.14053 3.67959 -0.278055 0.171684 0.099555
6.31186 5.88530 7.30007 7.974218 -6.958779 -5.525535
8.67988 5.46465 12.67818 -0.176711 -3.405405 12.402726
5.57527 8.98222 9.08310 -4.136783 2.795036 -1.701723
8.17160 8.55799 10.68324 -6.332251 -0.698727 0.351410
6.36961 11.07793 0.01780 -0.768336 -1.598798 1.624126
8.76167 10.59364 5.44851 -1.455933 -0.469470 -1.067114
5.51675 13.39568 1.79472 0.517141 -1.639454 0.514286
7.94476 12.81228 3.50930 -1.256190 0.519560 -2.030180
6.37446 11.15887 7.18707 0.167468 -0.006883 0.455505
8.76064 10.59849 12.63231 0.483029 1.013820 0.056329
5.63142 13.41521 9.10869 -1.814885 -1.147072 -1.112560
8.03272 12.92021 10.85733 -0.912677 -0.884246 -1.116473
11.09126 1.54776 0.02229 1.174002 -1.339423 1.175223
13.52790 1.06440 5.42767 1.326778 -1.616297 -0.644202
10.40736 4.02894 1.76303 0.060340 0.362634 1.966342
12.80143 3.46226 3.64300 0.845350 -2.339538 -2.262115
11.12919 1.61691 7.40951 0.931696 -4.047561 -2.546608
13.54591 1.10408 12.71344 0.790011 -2.702824 -1.373579
10.39811 3.91524 9.18086 -0.773393 -1.035999 -0.072984
12.84875 3.33301 10.86694 -1.425657 0.325511 0.754779
11.10433 6.32356 0.00652 2.154629 1.242151 0.328253
13.45721 5.79615 5.50072 1.709774 0.778180 -0.827387
10.44305 8.73042 1.74239 -1.882230 -3.570459 1.388305
12.76706 8.19673 3.62078 -0.715655 -0.130916 1.212558
11.07969 6.31857 7.37809 0.771367 -1.992836 -1.582339
13.54813 5.67073 12.61885 -0.011452 0.671609 0.914781
10.42734 8.82062 8.94194 0.116538 -1.497479 2.211346
12.79215 8.11209 10.74943 3.463317 0.643084 3.252924
11.16746 11.07165 14.33673 1.310316 0.568250 -2.853673
13.42782 10.55435 5.39265 0.889956 0.405435 1.300919
10.38792 13.42185 1.67945 -2.574522 1.287816 0.707885
12.76959 12.98364 3.60651 1.103776 1.017273 1.595044
11.08765 11.13914 7.26516 1.764399 1.346900 -1.498205
13.67323 10.26409 12.72373 1.910348 -1.050142 -1.875074
10.34029 13.48391 9.00511 1.483314 0.750027 3.333282
12.81680 13.20864 10.84285 -6.319598 8.246964 -4.038009
1.46380 0.46690 1.35598 0.322540 -0.112135 0.726102
0.89690 2.86236 0.55603 -0.487149 1.226854 0.160868
3.20195 4.28413 5.00643 -0.073985 -1.348307 -1.144067
4.10285 4.05448 2.48977 1.111557 0.374852 -1.077971
1.66409 3.22789 3.01634 0.712169 0.043587 0.524338
3.02775 1.58713 6.59952 1.116060 -0.439835 -1.059385
0.68503 0.78229 6.04618 -1.399672 0.306313 -1.217571
1.50795 0.49362 8.56021 0.581613 2.281538 -1.163846
3.83956 1.86911 11.37280 0.206653 -0.021436 -0.734974
1.02736 2.89582 7.70429 -1.287076 3.167907 1.287442
3.25025 4.24305 12.19301 -0.208468 -0.431491 -0.043252
4.11024 3.87571 9.75708 4.015269 1.294198 -3.977191
1.74904 3.18269 10.20471 0.351906 0.023464 0.909601
3.01426 1.57436 13.81227 -0.876149 0.322884 1.438526
0.66573 0.77945 13.35292 -2.772365 -0.386538 -2.761508
1.49543 5.26908 1.34046 0.390707 -0.116814 1.257170
3.82597 6.62266 4.19037 0.286990 0.605958 -0.867503
0.94458 7.65607 0.50168 -0.313946 0.412254 0.371742
3.25933 9.06680 4.97589 -1.169663 -3.227206 -1.312366
4.07906 8.80130 2.47943 1.116336 -0.300986 -0.656488
1.75773 7.91100 2.99243 -0.536111 0.186651 0.205524
3.07412 6.35071 6.64257 -1.985335 0.746984 2.279867
0.63077 5.60993 6.14898 -2.105103 0.098991 -1.266481
1.50247 5.28897 8.60666 -0.368075 -0.447882 0.609979
0.90487 7.65065 7.85384 0.324327 -1.381320 -2.448098
3.33639 9.10706 12.19323 0.554879 1.121359 1.277220
4.07737 9.00754 9.79469 2.657650 2.211605 -2.372142
1.73564 8.10158 10.21511 0.851144 -0.431354 1.279395
3.07125 6.38354 13.79566 -1.441635 -0.240573 0.704768
0.65345 5.54126 13.30048 -0.899736 -0.384474 -0.831645
1.65524 10.04638 1.33901 0.559789 0.086113 0.804187
3.74657 11.41264 4.09633 -0.654284 1.616994 -1.267197
0.90665 12.40505 0.53012 -0.507733 1.196683 0.193915
3.19250 13.76366 4.98648 0.244378 0.800260 0.182006
4.01238 13.43072 2.44620 2.356751 1.376019 -3.071734
1.63281 12.75314 2.99284 1.041969 -0.140219 1.281040
3.06397 11.26023 6.63033 -0.462143 -0.846829 0.349129
1.48818 10.16880 8.60733 -0.828522 -2.397119 1.706295
3.86949 11.52870 11.32909 0.268274 -0.399988 -0.125736
0.85619 12.53602 7.78327 0.118981 -1.284009 -0.675443
3.26035 13.87212 12.15465 -0.084869 0.479357 1.077707
4.09701 13.58490 9.74581 2.769356 0.657683 -2.415950
1.69529 12.82351 10.19830 1.431554 -0.573454 2.307253
3.07899 11.21191 13.78578 -0.388846 0.914381 1.345681
0.81194 10.26572 13.37040 -3.175588 -1.165795 -2.147047
6.14626 0.43894 1.41501 0.017865 0.570482 0.036313
8.81405 2.11502 4.05473 -0.528657 -1.168968 1.175648
5.64355 2.81556 0.55308 0.309070 -0.252644 -0.019694
8.07180 4.48217 4.88419 -0.614083 -1.095279 0.238029
8.92039 4.21339 2.49221 1.623031 0.640462 -1.791489
6.56222 3.21011 2.92340 2.822127 -0.566843 3.132460
5.39182 0.62899 6.12281 0.239071 0.436912 -0.240030
6.31136 0.37477 8.60072 0.742520 1.776757 -0.670138
8.69415 1.80763 11.34863 0.835215 -2.499272 1.457637
5.47584 2.66544 7.83718 -0.729024 -1.315381 -1.445768
7.92752 3.90865 12.48666 1.159402 1.393521 -0.222548
8.92692 3.94232 9.93419 1.731695 1.372556 -2.078462
6.52600 2.96719 10.32400 0.846035 -0.542259 1.215370
7.76126 1.43572 13.85519 0.229035 0.398621 1.242662
5.37772 0.73472 13.28135 0.355178 -0.044908 -0.250682
6.24004 5.22532 1.29822 -0.358386 -2.039946 3.161494
8.86378 6.80983 4.20301 0.992705 -0.500962 -0.366978
5.64889 7.68569 0.49583 0.344613 -0.868880 -0.669018
8.22760 9.11909 5.00297 -0.047625 0.197407 0.134348
8.94835 8.87232 2.46741 0.900826 0.100069 -1.231519
7.84682 6.37622 6.62432 -2.082699 -0.642733 0.854479
5.45631 5.28598 6.03466 -1.750936 0.414901 -1.184074
6.55808 4.88103 8.54922 -1.323446 -2.588104 1.134651
8.03716 9.23956 12.12808 -0.153621 -1.029013 -0.437194
8.89690 9.23911 9.53632 3.570929 1.830691 -3.835491
6.44748 8.08521 9.92013 6.829950 -2.013914 4.665007
7.82341 6.32280 13.91388 0.620115 -0.727409 -1.278440
5.40849 5.47137 13.31162 0.682528 0.336235 0.222112
6.26700 10.04391 1.33066 0.255312 0.611427 -0.271947
8.57523 11.43232 4.02942 0.830293 -0.898617 0.438360
5.68255 12.44173 0.48500 -0.439982 0.862337 -0.339688
8.71507 13.50404 2.18131 1.850759 -0.529794 -0.460677
6.41901 12.64266 2.91711 0.466275 0.059369 0.740224
7.91617 11.35283 6.58980 -0.609583 0.293998 1.184296
6.39659 10.27579 8.59437 0.293410 0.291673 0.242995
8.73322 11.56388 11.34158 0.342910 -1.325488 -0.323460
5.62666 12.48670 7.73614 -0.025795 0.451021 0.075385
8.03218 13.75504 12.15445 0.990310 4.455715 4.055068
8.90797 13.62372 9.75014 1.135901 0.673210 -2.411512
6.54343 12.74181 10.22434 0.774632 -0.686005 1.360164
7.86539 11.22010 13.81572 -0.024711 0.176290 0.842955
5.46476 10.38731 13.25760 0.377523 -0.055350 -0.987053
11.01186 0.52762 1.39417 -0.075857 0.860422 -1.056077
13.44326 1.97394 4.08098 -0.493992 2.067898 -1.089049
12.81247 4.44491 4.87122 0.131339 0.935381 1.994793
13.72574 4.12166 2.44540 -0.456175 -0.047375 -0.195332
11.32355 3.29586 2.96679 -0.108794 0.485418 -0.476209
10.29154 0.79354 6.11961 -0.418066 0.961507 0.168949
11.02504 0.51470 8.63704 -0.024476 1.146467 -0.596319
13.54456 2.01055 11.38129 0.740842 -0.693374 -0.088073
10.42502 2.92379 7.85872 -1.663561 3.063456 1.318769
12.83046 4.26342 12.21679 -0.342767 -0.431000 -0.079306
13.69834 3.87742 9.63045 1.117026 0.745318 -1.775523
11.30205 3.15544 10.27827 1.768957 0.266060 1.108338
12.68523 1.69694 13.87153 -3.162695 1.166577 2.826593
10.22769 0.71083 13.29256 0.187776 -0.252834 -0.431664
11.09725 5.45786 1.34411 -0.111453 -1.331529 1.435023
13.45262 6.81273 4.20790 -0.186357 0.358483 -0.210979
10.44694 7.72192 0.43806 -0.163952 1.333291 0.373361
12.68181 9.18764 4.95215 -0.787944 -0.717751 -0.463464
11.26695 7.96408 2.94632 0.761601 0.337400 0.287699
12.57774 6.44008 6.67352 -1.304148 0.099071 1.848570
10.21062 5.60491 6.21584 0.250690 -0.583918 -0.872162
10.99249 5.32724 8.66735 0.185230 0.178600 0.639169
10.43496 7.69627 7.76283 -0.682847 2.192307 0.770391
12.81873 8.95579 12.32089 -0.098463 -1.829706 -1.671068
13.68094 8.79506 9.56649 -0.220741 0.283116 -0.785089
11.34242 8.12064 10.20996 -3.980033 0.769372 -1.932866
12.65499 6.42146 13.79999 -0.880277 -0.279559 0.044436
10.24159 5.67427 13.25345 -2.586989 -1.380475 -2.911276
11.03341 10.07332 1.18377 0.775997 1.254101 0.932751
13.48712 11.62293 4.17460 0.212320 0.045171 -0.634902
10.58977 12.53118 0.33286 0.316675 -0.474055 -0.629966
12.86475 14.03457 4.93325 -0.389004 -0.799616 -0.869375
13.70425 13.66245 2.41782 -0.609454 -0.543576 -0.405432
12.57053 11.34715 6.56875 -0.920391 -0.432986 0.865104
10.21497 10.46496 6.09970 0.023520 -0.222218 -0.864133
11.13181 10.16053 8.51569 0.504751 -0.032484 0.610308
10.44771 12.53505 7.77020 -0.284493 -1.298667 -1.920349
12.69465 14.15863 12.19373 0.678985 0.467853 -0.055090
13.69538 13.92380 9.60918 -0.147254 -0.438052 0.331424
11.30745 12.86240 10.22071 0.895574 0.191803 0.273134
12.73508 11.15622 13.63405 -2.595381 1.129887 2.160914
10.28185 10.36943 13.16800 -0.892825 0.144182 -0.640282
4.06579 1.69573 3.83293 -3.587067 1.969820 3.342681
4.16568 6.57219 11.05932 -3.559372 1.927327 3.373995
0.74039 10.05018 6.03757 -2.429951 6.688568 -3.249020
7.94190 2.05837 6.69376 -2.304763 -4.123993 1.066480
6.41210 7.61123 3.08830 2.034238 7.658516 3.051795
7.89780 13.90012 4.91809 -0.535817 0.524669 1.841357
5.63559 10.15215 5.88626 -1.685129 5.584103 -2.218409
10.19898 3.14021 0.21434 5.949587 -1.275168 3.253037
12.80645 2.05115 6.69932 -2.968758 -4.689793 2.501095
13.59322 9.20904 2.38791 1.655472 -6.954732 -2.961723
13.66798 6.47241 11.00260 -4.937266 2.402674 4.140011
11.08585 12.47851 3.01473 2.384382 5.983497 1.910230
8.95057 7.25527 10.79438 1.197221 -1.822007 -0.047567
5.04759 8.42220 7.70261 -0.649945 -0.494056 -0.887258
14.08566 10.62420 11.18306 0.377263 0.291590 0.712357
3.73749 1.10339 3.09331 -1.324466 -2.188172 -2.866715
3.91144 5.99983 10.27946 -1.119839 -2.326186 -3.086800
0.66825 9.18209 6.41435 -0.868531 -6.549581 2.805908
7.79871 2.97444 6.33163 -0.954767 3.913866 -1.484096
6.47264 6.74359 2.72237 0.904071 -6.968420 -2.948639
7.53459 0.26629 4.22770 0.339200 0.637394 -1.043454
5.72489 9.24120 6.18825 0.291742 -5.643122 1.961784
10.56721 3.70289 13.83508 1.149424 1.794775 -2.401237
12.72717 2.95378 6.33571 -0.698040 4.974560 -1.900695
13.62291 10.09527 2.73409 0.680605 6.518824 2.600377
13.24921 5.92945 10.28409 -1.709049 -2.608510 -3.058381
11.12731 11.57849 2.68026 0.624438 -6.014448 -2.044206
5.01350 1.91164 3.65533 4.529573 1.054507 -0.736504
5.12649 6.82320 10.93759 3.862561 1.062110 -0.319995
1.38662 9.91516 5.21748 0.685745 0.154052 -1.304904
8.55655 2.18673 7.51814 1.070905 0.046733 1.826905
5.75965 7.49707 3.90644 -0.622605 0.143438 1.382688
8.88431 13.50213 5.10463 1.329260 0.286472 -0.317989
6.26089 10.12867 5.02069 0.264687 0.668463 -1.013291
9.29091 2.90139 0.04267 -6.594406 -1.465449 -1.034534
13.43417 2.13686 7.51569 1.338013 -0.032003 1.840057
12.95440 9.27737 1.54000 -0.331423 -0.230788 -1.014504
0.19442 6.68869 10.76145 6.020529 1.320381 -1.415997
10.45057 12.41813 3.83715 -0.965136 0.231849 1.612796
8.47857 5.75865 11.56718 -1.575223 2.820174 -9.794921
13.50681 12.35165 11.26429 5.275078 -7.534804 3.350148
5.64790 6.66486 7.85610 -5.781271 7.708476 4.714790
-----------------------------------------------------------------------------------
total drift: 0.053064 -0.068611 -0.045715
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1759.7011514417 eV
energy without entropy= -1759.7127472537 energy(sigma->0) = -1759.70501671
d Force =-0.7070863E+01[-0.467E+02, 0.325E+02] d Energy =-0.4628691E+01-0.244E+01
d Force =-0.1002924E+04[-0.111E+04,-0.898E+03] d Ewald =-0.1005320E+04 0.240E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 4.628691 1 .order 7.070863 -32.508802 46.650529
(g-gl).g = 0.376E+02 g.g = 0.345E+02 gl.gl = 0.105E+03
g(Force) = 0.345E+02 g(Stress)= 0.000E+00 ortho =-0.358E+00
gamma = 0.35629
trial = 0.94581
opt step = 0.43186 (harmonic = 0.38842) maximal distance =0.13211776
next E = -1771.984152 (d E = -7.65431)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.8592240E+01 (-0.1994504E+03)
number of electron 1158.0000160 magnetization
augmentation part 78.5318656 magnetization
free energy = -0.176829338782E+04 energy without entropy= -0.176830498363E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.4668208E+01 (-0.6323847E+01)
number of electron 1158.0000160 magnetization
augmentation part 79.1829075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8275
0.8275
free energy = -0.177296159547E+04 energy without entropy= -0.177297319128E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.7455190E+00 (-0.1774757E+00)
number of electron 1158.0000160 magnetization
augmentation part 78.8693590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
1.0043 1.6939
free energy = -0.177221607648E+04 energy without entropy= -0.177222767229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.3292814E+00 (-0.1492556E+00)
number of electron 1158.0000160 magnetization
augmentation part 78.6263397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
1.9680 0.9167 0.9167
free energy = -0.177188679506E+04 energy without entropy= -0.177189839087E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) : 0.3517569E-02 (-0.4394553E-01)
number of electron 1158.0000160 magnetization
augmentation part 78.6945056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
2.2573 0.9174 0.9174 0.7284
free energy = -0.177188327749E+04 energy without entropy= -0.177189487330E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.6529376E-02 (-0.9828624E-02)
number of electron 1158.0000160 magnetization
augmentation part 78.7003220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
2.3669 1.0583 1.0583 0.9023 0.9023
free energy = -0.177187674812E+04 energy without entropy= -0.177188834393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) : 0.6211900E-02 (-0.8282408E-03)
number of electron 1158.0000160 magnetization
augmentation part 78.7239993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
2.6152 1.4604 1.2142 0.8548 0.9338 0.9338
free energy = -0.177187053622E+04 energy without entropy= -0.177188213203E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.3075797E-02 (-0.5525290E-03)
number of electron 1158.0000160 magnetization
augmentation part 78.7252834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.6727 1.8578 1.5124 0.8925 0.8925 0.9234 0.9234
free energy = -0.177186746042E+04 energy without entropy= -0.177187905623E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) : 0.8792138E-03 (-0.3853104E-03)
number of electron 1158.0000160 magnetization
augmentation part 78.7186114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
2.7189 1.7588 1.4788 0.9326 0.9326 0.9260 0.9260 0.8139
free energy = -0.177186658121E+04 energy without entropy= -0.177187817702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.2977686E-05 (-0.2062738E-03)
number of electron 1158.0000160 magnetization
augmentation part 78.7242579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
2.6943 1.8844 1.3721 0.8967 0.8967 0.9339 0.9339 0.5639 0.5639
free energy = -0.177186658418E+04 energy without entropy= -0.177187817999E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.5646385E-04 (-0.9241282E-05)
number of electron 1158.0000160 magnetization
augmentation part 78.7237944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
3.2601 2.2625 2.2625 1.1772 1.1772 0.9821 0.9821 0.8570 0.8651 0.8651
free energy = -0.177186652772E+04 energy without entropy= -0.177187812353E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) : 0.1378450E-03 (-0.3553389E-04)
number of electron 1158.0000160 magnetization
augmentation part 78.7243358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
3.7543 2.5556 1.7001 0.9662 0.9662 1.2164 1.0851 1.0851 0.8285 0.8291
0.8291
free energy = -0.177186638987E+04 energy without entropy= -0.177187798569E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.3678317E-05 (-0.1480893E-04)
number of electron 1158.0000160 magnetization
augmentation part 78.7233596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
4.0155 2.6366 1.5273 1.5273 0.9279 0.9279 0.8931 0.8931 1.0931 1.0931
0.8244 0.8244
free energy = -0.177186638620E+04 energy without entropy= -0.177187798201E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) :-0.2558634E-05 (-0.7822888E-05)
number of electron 1158.0000160 magnetization
augmentation part 78.7233596 magnetization
free energy = -0.177186638875E+04 energy without entropy= -0.177187798457E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
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6 -87.1370 7 -87.5662 8 -87.1440 9 -86.8535 10 -87.4256
11 -86.4668 12 -87.2288 13 -87.6068 14 -86.4909 15 -87.1252
16 -86.5150 17 -86.9633 18 -86.3811 19 -87.1036 20 -86.9387
21 -86.4359 22 -87.0292 23 -86.8971 24 -87.1252 25 -87.3834
26 -86.6619 27 -87.3437 28 -87.2300 29 -86.3020 30 -87.1315
31 -86.9927 32 -87.0307 33 -86.9973 34 -87.0834 35 -86.7406
36 -86.6344 37 -86.4493 38 -86.5325 39 -87.3987 40 -87.9793
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61 -87.5266 62 -86.5923 63 -87.2169 64 -86.6343 65 -87.7117
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196 -72.9719 197 -72.4104 198 -72.6172 199 -72.6235 200 -73.6180
201 -73.2626 202 -49.8169 203 -49.9047 204 -49.6493 205 -49.7952
206 -49.9839 207 -50.1056 208 -49.6732 209 -49.7726 210 -49.8083
211 -49.8599 212 -49.8726 213 -49.9550 214 -77.7131 215 -77.7150
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221 -34.4298 222 -36.0382 223 -34.4153 224 -34.3890 225 -34.3620
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236 -34.4248 237 -34.4113 238 -34.3901 239 -34.5880 240 -34.6095
241 -33.2992 242 -33.2377 243 -33.3662
E-fermi : 2.8972 XC(G=0): -8.9273 alpha+bet : -9.7764
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 26.270 0.005 0.002 0.005 0.009 0.003 0.009
26.270 36.660 0.006 0.002 0.007 0.012 0.004 0.013
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0.002 0.002 0.000 4.224 0.001 0.000 7.876 0.002
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0.003 0.004 0.000 7.876 0.002 0.001 14.693 0.004
0.009 0.013 0.000 0.002 7.875 0.001 0.004 14.693
total augmentation occupancy for first ion, spin component: 1
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0.156 -0.088 0.019 0.131 -1.939 -0.007 -0.048 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1550.30810 1550.30810 1550.30810
Ewald -14595.29754-13920.15578-13363.70697 368.84048 206.72211 -272.46734
Hartree 8389.74383 9159.72591 8874.59721 162.66583 77.64613 -142.77029
E(xc) -5310.99461 -5309.51990 -5310.38267 1.31908 0.27879 -0.33661
Local -10618.94162-12086.51930-12278.25670 -500.90462 -266.73617 408.91542
n-local -1091.32049 -1134.55655 -1082.71700 -7.88863 4.63781 -3.44470
augment 581.81100 590.31911 579.38654 -0.57657 -1.53302 1.07878
Kinetic 21022.30556 21158.56486 20982.67254 -25.12296 -36.43632 16.99135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -72.3857765 8.1664599 -48.0989473 -1.6673880 -15.4206636 7.9666172
in kB -39.0020255 4.4001528 -25.9160910 -0.8984018 -8.3087748 4.2924760
external PRESSURE = -20.1726546 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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-----------------------------------------------------------------------------------------------
0.120E+02 -.412E+02 -.247E+02 0.675E-13 -.522E-12 0.536E-12 -.119E+02 0.412E+02 0.247E+02 -.120E-02 -.322E-02 -.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.55558 1.48127 0.09554 -0.086435 -0.241429 0.103724
3.94882 0.77804 5.43611 -0.561266 0.496814 0.250212
0.77618 3.92899 1.81193 0.556656 -1.002390 0.238514
3.13149 3.32435 3.65372 0.619939 -0.215187 -0.318470
1.56004 1.49913 7.24235 1.393988 -1.431995 -0.864723
3.94548 0.87629 12.64630 -1.067709 0.293184 0.178245
0.82765 3.88765 9.04001 0.704043 -1.197825 -0.014046
3.20174 3.26497 10.87665 -0.080118 0.089519 1.130407
1.58225 6.24786 0.06716 0.268131 0.053609 -0.657452
3.95917 5.63642 5.47703 -0.360731 -0.880243 0.016948
0.89420 8.67896 1.77893 0.073549 -0.014571 0.344071
3.21615 8.03455 3.67696 -0.663012 0.936512 -0.840769
1.59583 6.27605 7.31028 -0.621886 -0.313389 -0.444918
3.97979 5.63003 12.64941 -0.512106 0.581093 -0.240600
0.78435 8.73067 9.05463 0.819072 0.534805 0.093386
3.22142 8.19550 10.86101 0.276818 -0.373328 0.705913
1.64344 11.05384 0.07382 0.316863 -0.271592 0.683633
3.88703 10.47304 5.38850 0.176201 0.810491 0.814499
0.78699 13.44857 1.79397 -0.287510 -0.126068 0.398103
3.09564 12.85416 3.65236 0.524591 -0.675582 0.337625
1.55530 11.12660 7.31276 0.136927 0.090521 -0.844449
4.01990 10.54214 12.62516 -1.012221 -0.216576 -0.047084
0.77785 13.56044 9.05689 0.278030 -0.659717 -0.147939
3.16868 12.89866 10.86444 0.161874 0.390834 -0.235926
6.29659 1.41091 0.10769 -0.194009 -0.330877 -0.603379
8.82732 1.09169 5.41569 0.527665 -0.170374 0.800523
5.55592 3.83584 1.83361 0.089355 0.122980 -0.147308
8.03803 3.45991 3.61968 0.656491 -0.053221 -0.436747
6.30601 1.36669 7.28043 -0.004493 -0.343319 -0.192526
8.73565 0.83155 12.67832 0.998115 -0.840974 0.073485
5.59695 3.57935 9.13832 1.148238 0.449467 -1.356004
7.96353 3.16372 10.99173 0.274121 0.214909 0.546662
6.30937 6.24366 0.09068 -0.127994 -0.092955 -1.086751
8.81970 5.78449 5.44625 -0.656543 0.684516 0.162743
5.56399 8.67848 1.80254 0.352908 -0.599831 0.370370
8.11017 8.14428 3.69082 -0.193931 -0.034425 -0.295382
6.43540 5.84860 7.26616 1.232393 -1.560660 -0.283718
8.68772 5.41288 12.77538 -0.689436 -0.496772 2.428113
5.54864 8.95717 9.09238 -1.043611 2.263537 -0.642476
8.01437 8.52259 10.67935 -0.578148 -1.066632 -0.605151
6.39722 11.09143 0.04153 -0.659343 -1.032020 0.376767
8.76962 10.56802 5.44191 -0.254681 0.273868 -0.226114
5.50024 13.40855 1.79975 0.455341 -1.104447 0.217246
7.92177 12.79059 3.46685 -0.420318 0.771905 -0.337094
6.41739 11.18860 7.20340 -0.855683 0.056710 0.010743
8.80480 10.57663 12.62344 -0.428348 1.173743 0.269532
5.58526 13.43034 9.08747 0.223426 -0.580474 -0.335443
7.99555 12.90446 10.86902 0.301172 0.102489 -0.759449
11.16214 1.53318 0.05494 -0.684650 -0.307767 0.047571
13.57179 1.00422 5.39992 -0.333024 0.213493 0.059522
10.37360 4.06042 1.80515 0.594493 -0.678923 -0.101368
12.79006 3.42044 3.62889 -0.280022 -0.354786 -0.999281
11.13309 1.57516 7.38542 0.174038 -1.025260 -0.974060
13.58363 1.06856 12.69967 -0.910598 -0.889224 -0.008460
10.36275 3.91770 9.17620 -0.093038 -0.753987 0.015231
12.78113 3.31723 10.88592 0.763137 0.077163 0.145150
11.14185 6.35449 0.01187 0.762486 -0.231011 -0.138659
13.51965 5.78496 5.49608 -0.424658 0.704892 -0.581229
10.39836 8.70251 1.74038 -0.456190 -0.680313 0.931898
12.72357 8.15472 3.66121 0.337360 0.831065 -0.226123
11.11507 6.32648 7.37239 -0.330906 -0.748776 -0.670166
13.56983 5.65459 12.64289 -0.198530 0.524189 0.172273
10.39344 8.81511 8.98489 0.996405 -0.340731 0.429014
12.79191 8.13200 10.82645 -0.447738 -0.066164 -0.140668
11.23430 11.09070 14.29869 -0.756167 0.381962 -0.346800
13.44020 10.56122 5.38952 0.303442 0.249763 0.739091
10.32818 13.47523 1.66753 -0.308934 0.043460 0.542925
12.76978 12.98459 3.62931 0.267261 0.730257 0.483938
11.12405 11.15587 7.27362 0.720091 0.503943 -1.124213
13.70414 10.25716 12.71187 0.253056 -0.842076 -0.926784
10.34116 13.50234 9.03189 0.790048 -0.010916 1.087371
12.72741 13.26110 10.83923 -1.140062 1.944798 -0.816121
1.49223 0.47898 1.38859 0.119536 -0.015544 0.070525
0.86100 2.88732 0.53587 0.051430 0.143902 -0.059125
3.17771 4.25415 5.01883 0.344152 0.225413 -0.119292
4.06994 4.08347 2.49983 1.136743 0.066141 -0.903876
1.62383 3.18205 2.99849 1.054620 0.321983 0.907621
3.08319 1.62652 6.56866 -1.264679 -0.460923 0.644683
0.69424 0.74960 6.05595 -0.483238 0.309014 -0.710239
1.54315 0.52354 8.56888 0.016384 0.680759 -0.231849
3.87221 1.85649 11.34546 -0.081174 0.110468 -0.312523
0.98009 2.93426 7.68721 -0.207496 0.969489 0.575675
3.22423 4.23893 12.20751 -0.002207 -0.337937 -0.091412
4.12713 3.92282 9.72997 0.849382 0.208750 -0.854810
1.72980 3.14287 10.19436 0.030448 0.307921 0.523779
3.04299 1.62088 13.80961 -0.470283 -0.218255 0.711141
0.65520 0.73209 13.34071 -0.535788 0.227640 -0.951061
1.53028 5.28422 1.36392 -0.000093 -0.083448 0.482105
3.85923 6.60477 4.15675 0.017883 0.345829 -0.132329
0.90740 7.65842 0.48045 0.046286 0.467962 0.200261
3.23432 9.01754 4.99065 -0.272919 -0.498262 -0.254710
4.06336 8.83378 2.50048 0.593933 -0.302435 -0.729960
1.70682 7.87767 2.98356 1.073403 0.248351 0.827094
3.10409 6.40768 6.64544 -1.092309 -0.173941 1.041122
0.64268 5.56119 6.14383 -0.699607 0.467542 -0.373833
1.53085 5.30715 8.63619 -0.274166 -0.249847 0.097158
0.86215 7.64926 7.81740 0.531290 -0.147964 -0.595062
3.32149 9.11282 12.22462 0.173987 -0.039269 0.084257
4.06117 9.01626 9.76203 1.763974 1.210382 -0.834371
1.72532 8.05290 10.20475 0.425606 0.046196 1.050870
3.08313 6.43170 13.79824 -0.530084 -0.520752 0.256057
0.69611 5.51303 13.29875 -1.064619 -0.173313 -0.735897
1.66239 10.06727 1.36439 0.446022 -0.032809 0.185564
3.78218 11.42552 4.06307 -0.604690 0.250026 -0.324827
0.86980 12.42625 0.51026 0.082984 0.124507 -0.181586
3.17281 13.76558 5.00384 0.118025 0.148267 0.068450
3.99812 13.47585 2.43784 0.767769 0.311402 -1.036296
1.61211 12.71101 2.99083 0.616961 0.183322 0.799702
3.07644 11.28921 6.61496 -0.357948 -0.595391 0.556776
1.51548 10.15678 8.63915 -0.587371 -0.823987 0.534466
3.90478 11.50551 11.30588 -0.141589 0.078621 -0.147481
0.82067 12.55322 7.75764 0.338154 -0.789152 -0.272288
3.23074 13.86160 12.18762 0.094960 0.133075 0.265070
4.09578 13.63692 9.73109 0.698261 -0.222289 -0.630856
1.66270 12.76762 10.20417 0.838277 0.339193 0.951634
3.11061 11.24145 13.77840 -0.461235 0.427456 0.884359
0.82393 10.22702 13.33656 -1.675442 -0.307033 -0.668875
6.18980 0.45794 1.43560 -0.345916 0.125017 0.051837
8.83438 2.09570 4.06546 -0.367195 -0.226038 0.167590
5.62096 2.83648 0.52927 0.133596 -0.206089 0.051801
8.03507 4.46979 4.90167 -0.061473 -0.446096 0.172359
8.89317 4.23567 2.47988 0.483474 0.195630 -0.447445
6.57090 3.16590 2.93907 0.555532 0.174580 0.996538
5.43321 0.60590 6.11213 -0.287952 0.193356 -0.232406
6.34181 0.38735 8.60162 0.183777 0.570410 0.109449
8.71807 1.78227 11.35753 0.093221 -0.587613 -0.117124
5.47999 2.66160 7.80295 -0.821965 0.408010 0.644670
7.92482 3.92315 12.45119 0.515111 0.593846 0.968855
8.90096 3.97821 9.94402 1.093839 0.461234 -1.358583
6.49879 2.93549 10.31844 0.462129 -0.237150 0.871531
7.80585 1.47543 13.83746 -1.139929 0.075505 1.347099
5.42593 0.69293 13.28873 -0.385332 0.227943 -0.358638
6.27051 5.21716 1.33085 -0.328287 -0.406970 1.127677
8.86832 6.78941 4.18507 0.678350 -0.113890 -0.076515
5.62900 7.67695 0.47153 0.128648 -0.002682 -0.126547
8.18759 9.11779 5.01036 0.081255 -0.043569 0.292942
8.91927 8.92173 2.47163 0.930590 -0.403796 -0.963324
7.86195 6.42663 6.61973 -1.558310 -0.763502 0.919468
5.46769 5.28035 6.05820 -1.000165 -0.007493 -1.282353
6.52269 4.84497 8.59244 -0.090616 -0.312665 -0.470700
8.02601 9.22956 12.14803 -0.401039 -0.923961 -0.873763
8.91569 9.20512 9.55933 0.561717 1.425728 -1.553146
6.53072 8.04452 9.95882 2.672009 0.257336 2.080352
7.84945 6.36875 13.88947 -0.194871 -0.799286 -0.076378
5.45713 5.44165 13.32201 -0.386553 0.247788 -0.327904
6.31245 10.07860 1.34779 -0.337284 -0.307883 0.032059
8.60988 11.41628 4.02724 0.217622 -0.205439 -0.093048
5.64806 12.45379 0.47844 -0.082397 0.498855 -0.367094
8.72642 13.54621 2.18130 0.512116 -0.699757 -0.283271
6.37827 12.62072 2.92296 0.930561 0.009878 0.564156
7.92237 11.38707 6.56692 -0.200787 -0.013697 1.015187
6.40203 10.27485 8.58485 -0.184543 -0.696122 1.068201
8.76713 11.55023 11.31801 -0.052443 -0.615731 -0.049174
5.59442 12.52082 7.73112 0.380165 -0.692556 -0.492078
8.03035 13.78917 12.20216 0.326777 1.442263 1.255954
8.90428 13.66247 9.75302 0.025954 0.040380 -1.035664
6.51695 12.69439 10.21688 0.460386 0.010817 0.859673
7.89847 11.26628 13.80927 -0.255451 -0.232481 0.539670
5.50032 10.34390 13.26879 -0.292470 0.274278 -0.927780
11.03326 0.56293 1.39750 -0.238943 -0.215754 -0.057810
13.46484 1.98128 4.05596 -0.180230 0.661706 -0.245963
12.76511 4.44218 4.90603 0.525147 0.231861 0.644445
13.68301 4.16422 2.46277 0.359040 -0.216124 -0.592417
11.27867 3.26038 2.94186 1.129538 0.425356 0.674461
10.32660 0.76862 6.15607 -1.180639 0.757387 -0.903044
11.06094 0.52054 8.65399 -0.154061 0.779196 -0.306016
13.57040 1.98543 11.37706 0.152161 0.575654 -0.710629
10.39930 2.96113 7.83209 -0.491784 0.734242 0.710281
12.80679 4.26105 12.22662 -0.079178 -0.271753 0.030073
13.66443 3.92634 9.62196 0.853669 0.067452 -0.650394
11.28380 3.11128 10.27544 0.821970 0.487103 0.577171
12.68873 1.72832 13.86052 -1.007477 0.413716 1.466507
10.28034 0.70563 13.32769 -2.090252 -0.390181 -1.738383
11.11486 5.44404 1.34964 -0.000815 -0.012673 0.764804
13.49163 6.79177 4.18105 -0.300459 0.151354 0.263204
10.41806 7.74407 0.41876 0.011709 0.502507 0.034019
12.67490 9.17371 4.96558 -0.562709 -0.244416 -0.181398
11.25135 7.94044 2.92648 0.419166 0.142762 0.531079
12.60984 6.49426 6.67672 -0.778657 -0.497676 0.888204
10.22162 5.56125 6.21198 0.318103 -0.016744 -0.330792
11.02573 5.34224 8.69982 -0.108186 -0.009958 0.157117
10.39467 7.73140 7.75217 0.057015 0.218849 -0.041199
12.82068 8.94463 12.28413 0.115617 -0.564129 0.079744
13.63199 8.81049 9.59695 1.026480 0.420412 -1.045483
11.27752 8.10305 10.15698 0.639691 0.199224 1.002783
12.67863 6.45960 13.78759 -0.837808 -0.275650 0.367028
10.28099 5.63918 13.22321 -1.532561 -0.491472 -0.987766
11.07458 10.10194 1.21882 0.044718 0.119536 0.285262
13.49887 11.62328 4.14147 0.371174 -0.477570 0.004311
10.55669 12.54273 0.31438 0.688986 -0.778247 -0.445529
12.81484 14.00443 4.94507 0.295332 -0.002332 -0.379864
13.65799 13.70545 2.42429 0.617314 -0.656090 -0.668703
12.60023 11.38419 6.56450 -0.847246 -0.498246 0.701770
10.25118 10.41510 6.10892 -0.814898 0.235799 -0.953985
11.16067 10.17415 8.53765 -0.056285 -0.531073 0.491741
10.41826 12.54369 7.74937 -0.097061 -0.536210 -0.877583
12.70150 14.16430 12.22074 -0.015511 -0.191860 -0.557923
13.67155 13.92640 9.64005 0.429494 0.070366 -0.633117
11.27242 12.81065 10.19628 1.204747 0.480379 0.885144
12.75942 11.18688 13.63329 -1.281584 0.345903 1.078110
10.30418 10.32510 13.18926 -0.526561 0.302739 -0.751626
4.03885 1.71169 3.86157 -0.865324 0.785667 0.753483
4.14163 6.59184 11.08317 -1.062664 0.692492 0.773088
0.73851 10.09794 6.02374 -1.326455 0.905785 -0.642179
7.93669 2.02914 6.69099 -1.297242 -1.148345 0.364978
6.41057 7.66221 3.09864 1.184690 1.123611 0.614096
7.87298 13.89279 4.93372 0.207472 0.314874 0.747592
5.63358 10.17731 5.89176 -0.916629 1.198830 -0.767115
10.24711 3.11714 0.23495 1.091357 -0.427413 1.011303
12.78860 2.01793 6.70243 -1.272236 -0.781878 0.864531
13.59019 9.16750 2.37865 0.974406 -1.191180 -0.685143
13.62551 6.50825 11.03187 -1.082851 0.854032 0.975107
11.09698 12.51960 3.01943 1.139262 0.828891 0.356732
8.97539 7.25608 10.79892 -0.461613 0.082162 -0.085758
5.08623 8.42932 7.69018 -0.846876 -0.770043 -0.768229
14.03877 10.62473 11.19229 0.848576 0.374110 -0.101224
3.74843 1.07319 3.05603 -0.617876 -0.493035 -0.656180
3.92301 5.97244 10.23877 -0.538254 -0.591196 -0.627120
0.67971 9.10428 6.43579 -0.432196 -0.498188 0.375556
7.81406 3.02146 6.31600 -0.578466 0.842933 -0.318596
6.45805 6.66021 2.69799 0.500870 -0.444899 -0.345765
7.51279 0.27052 4.22671 0.436720 0.241614 -0.537278
5.74167 9.17329 6.20701 -0.191561 -0.958722 0.467478
10.54762 3.73503 13.79292 0.644983 0.355848 -0.447352
12.74552 3.02493 6.31673 -0.450330 0.440356 -0.264330
13.60453 10.17811 2.75701 0.505578 0.472238 0.352756
13.25761 5.89953 10.24332 -0.689316 -0.723123 -0.674205
11.10886 11.50078 2.66439 0.448623 -0.501719 -0.274072
5.06534 1.90442 3.62522 0.872793 0.427633 0.119786
5.17581 6.81987 10.91034 0.770868 0.397660 0.236019
1.41802 9.88669 5.20447 -0.050117 0.455550 -0.470154
8.58180 2.20655 7.52609 0.276076 -0.214611 0.809647
5.72712 7.46765 3.92103 0.118059 0.457965 0.473300
8.87888 13.47953 5.12054 0.605492 0.513915 -0.384727
6.27911 10.09300 5.03491 0.064330 0.807186 -0.886471
9.22907 2.91118 0.01025 -1.146758 -0.506672 0.092812
13.45976 2.15974 7.52666 0.326323 -0.294984 0.695490
12.92816 9.30356 1.52766 0.090175 -0.439784 -0.376249
0.24266 6.68370 10.72876 1.445548 0.397460 -0.064741
10.42271 12.39087 3.84514 -0.187184 0.438827 0.732280
8.47970 5.78335 11.51318 -0.294688 0.805462 -2.205963
13.55588 12.31166 11.27265 1.036542 -2.097625 0.792254
5.59704 6.69999 7.86655 -1.057336 2.033844 1.019384
-----------------------------------------------------------------------------------
total drift: 0.066974 -0.038608 -0.083187
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1771.8663887550 eV
energy without entropy= -1771.8779845657 energy(sigma->0) = -1771.87025403
d Force = 0.1269966E+02[ 0.496E-01, 0.253E+02] d Energy = 0.1216524E+02 0.534E+00
d Force = 0.5719190E+03[ 0.542E+03, 0.602E+03] d Ewald = 0.5722373E+03-0.318E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1886321E+01 (-0.2539219E+03)
number of electron 1157.9999979 magnetization
augmentation part 78.9342339 magnetization
free energy = -0.176998006501E+04 energy without entropy= -0.176999166082E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.5902900E+01 (-0.7381041E+01)
number of electron 1157.9999979 magnetization
augmentation part 79.2782126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
0.8973
free energy = -0.177588296507E+04 energy without entropy= -0.177589456088E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.9436880E+00 (-0.2017031E+00)
number of electron 1157.9999980 magnetization
augmentation part 78.9563536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
1.0501 1.6144
free energy = -0.177493927710E+04 energy without entropy= -0.177495087293E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.3652380E+00 (-0.1592088E+00)
number of electron 1157.9999979 magnetization
augmentation part 78.8572738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
1.6887 1.1004 0.8356
free energy = -0.177457403907E+04 energy without entropy= -0.177458563556E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) : 0.4260602E-03 (-0.4248019E-01)
number of electron 1157.9999979 magnetization
augmentation part 78.8542257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
1.8790 0.9492 0.9492 0.6658
free energy = -0.177457361301E+04 energy without entropy= -0.177458521042E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.8864399E-02 (-0.8871519E-02)
number of electron 1157.9999979 magnetization
augmentation part 78.8535652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
2.1118 1.1701 1.0262 0.8808 0.8808
free energy = -0.177456474861E+04 energy without entropy= -0.177457634730E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) : 0.7061569E-02 (-0.4242239E-03)
number of electron 1157.9999979 magnetization
augmentation part 78.8603217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
2.6634 1.6029 1.1517 0.8717 0.9124 0.9124
free energy = -0.177455768704E+04 energy without entropy= -0.177456929062E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.4845200E-02 (-0.8291625E-03)
number of electron 1157.9999979 magnetization
augmentation part 78.8651397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
2.8634 1.7992 1.6746 0.9076 0.9076 0.9158 0.9158
free energy = -0.177455284184E+04 energy without entropy= -0.177456446285E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) : 0.6333645E-03 (-0.7219007E-03)
number of electron 1157.9999979 magnetization
augmentation part 78.8581827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
2.9062 1.8221 1.7102 0.9263 0.9263 0.9187 0.9187 0.7041
free energy = -0.177455220848E+04 energy without entropy= -0.177456384752E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) :-0.2294153E-03 (-0.2790198E-03)
number of electron 1157.9999979 magnetization
augmentation part 78.8616428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
2.8999 1.9331 1.6027 0.9138 0.9138 0.9267 0.9267 0.5400 0.2595
free energy = -0.177455243789E+04 energy without entropy= -0.177456407799E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.2723988E-04 (-0.4085605E-05)
number of electron 1157.9999979 magnetization
augmentation part 78.8617300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
2.9430 1.8241 1.8241 0.9168 0.9168 0.9486 0.9486 0.8156 0.8149 0.8149
free energy = -0.177455241065E+04 energy without entropy= -0.177456405120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.8811960E-04 (-0.2179285E-04)
number of electron 1157.9999979 magnetization
augmentation part 78.8618885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
3.7042 2.2458 1.9073 1.4135 0.9689 0.9689 0.8856 0.8856 1.0738 0.8930
0.6337
free energy = -0.177455232253E+04 energy without entropy= -0.177456396489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.2513254E-04 (-0.2381653E-04)
number of electron 1157.9999979 magnetization
augmentation part 78.8627427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
4.1139 2.5153 1.7812 0.8993 0.8993 1.3057 1.3057 0.8948 0.8948 1.0382
0.8395 0.8395
free energy = -0.177455229740E+04 energy without entropy= -0.177456394436E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.1164663E-04 (-0.4574598E-05)
number of electron 1157.9999979 magnetization
augmentation part 78.8626839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
4.0730 2.5364 1.7054 0.9271 0.9271 1.3470 1.3470 0.8964 0.8964 1.0813
0.8406 0.8406 0.4313
free energy = -0.177455228576E+04 energy without entropy= -0.177456393458E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) : 0.3176319E-05 (-0.4387469E-05)
number of electron 1157.9999979 magnetization
augmentation part 78.8626839 magnetization
free energy = -0.177455228258E+04 energy without entropy= -0.177456393141E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -87.1518 2 -86.8487 3 -87.0600 4 -86.7016 5 -86.8805
6 -86.9949 7 -86.7126 8 -86.8304 9 -87.1052 10 -86.7869
11 -86.7254 12 -86.8469 13 -86.7738 14 -86.6348 15 -86.6341
16 -86.5792 17 -86.9740 18 -86.6172 19 -87.1608 20 -87.0544
21 -86.6539 22 -87.1410 23 -87.1116 24 -87.0733 25 -86.7670
26 -86.7163 27 -86.8428 28 -86.9870 29 -86.6693 30 -86.9273
31 -86.7737 32 -87.0032 33 -87.0954 34 -87.1647 35 -86.6958
36 -86.8493 37 -86.0229 38 -86.1205 39 -86.9500 40 -86.9037
41 -87.2935 42 -86.9776 43 -87.0801 44 -87.0575 45 -86.7328
46 -87.1035 47 -87.3151 48 -87.2003 49 -87.1910 50 -86.7248
51 -86.8529 52 -87.1034 53 -86.9560 54 -87.2820 55 -86.8413
56 -86.8326 57 -87.0324 58 -87.0646 59 -87.0269 60 -86.5548
61 -86.9566 62 -86.5114 63 -86.9705 64 -86.4495 65 -87.0539
66 -86.5976 67 -86.9741 68 -86.8877 69 -87.0719 70 -87.0856
71 -87.5187 72 -86.2149 73 -73.0513 74 -73.1615 75 -72.6236
76 -72.7819 77 -72.9138 78 -73.1013 79 -72.7630 80 -72.6005
81 -72.9136 82 -72.6415 83 -72.8460 84 -72.6215 85 -72.6980
86 -73.0694 87 -73.1273 88 -72.8690 89 -72.6077 90 -72.8015
91 -72.5508 92 -72.7027 93 -72.9208 94 -72.6214 95 -72.6886
96 -72.4659 97 -72.7920 98 -72.8109 99 -72.7433 100 -72.6612
101 -73.0084 102 -72.9132 103 -72.7792 104 -72.7623 105 -72.9630
106 -72.9069 107 -73.2094 108 -72.9422 109 -72.7901 110 -72.5605
111 -72.9240 112 -72.7739 113 -72.8825 114 -73.1015 115 -73.0578
116 -73.0400 117 -72.9075 118 -72.7148 119 -72.6046 120 -72.5497
121 -73.1304 122 -72.9195 123 -72.9431 124 -72.8630 125 -72.8411
126 -72.5652 127 -72.7379 128 -72.4308 129 -72.8469 130 -72.8278
131 -72.9538 132 -72.7376 133 -72.8791 134 -72.8975 135 -72.8172
136 -72.7960 137 -73.0304 138 -72.8758 139 -72.5267 140 -72.5913
141 -72.8017 142 -72.4563 143 -72.6338 144 -72.9980 145 -72.7963
146 -72.9945 147 -73.0111 148 -72.9818 149 -72.8529 150 -73.1133
151 -72.6514 152 -73.0485 153 -73.0687 154 -73.0898 155 -72.6162
156 -73.4340 157 -73.2406 158 -73.2682 159 -73.0276 160 -73.0958
161 -72.7985 162 -72.9504 163 -72.9101 164 -73.1086 165 -73.1110
166 -73.2054 167 -72.9697 168 -72.8551 169 -72.6613 170 -72.8655
171 -72.7208 172 -73.1940 173 -73.3999 174 -72.7991 175 -72.7686
176 -72.6427 177 -72.4911 178 -72.6944 179 -72.8440 180 -72.9795
181 -72.7177 182 -72.9021 183 -72.5622 184 -72.3272 185 -72.9501
186 -72.9932 187 -72.9669 188 -73.1224 189 -72.7066 190 -73.1165
191 -72.9531 192 -73.1148 193 -73.1210 194 -73.0169 195 -72.7607
196 -73.2087 197 -72.9927 198 -72.8277 199 -73.3148 200 -72.7660
201 -72.9144 202 -50.2142 203 -50.0504 204 -49.9867 205 -50.0929
206 -50.1971 207 -50.4050 208 -50.0843 209 -50.4133 210 -50.1603
211 -50.1460 212 -49.8329 213 -50.3427 214 -77.8096 215 -77.2916
216 -77.1772 217 -34.4881 218 -34.2163 219 -34.5409 220 -34.3770
221 -34.7010 222 -36.1623 223 -34.3399 224 -34.7624 225 -34.6184
226 -34.5768 227 -34.1328 228 -34.8583 229 -34.5466 230 -34.2321
231 -34.4132 232 -34.4048 233 -34.5465 234 -36.3543 235 -34.4879
236 -34.7199 237 -34.5482 238 -34.6416 239 -34.0544 240 -34.7527
241 -32.2138 242 -32.3359 243 -32.2668
E-fermi : 2.4795 XC(G=0): -8.9124 alpha+bet : -9.7764
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4584 2.00000
2 -21.6565 2.00000
3 -21.5886 2.00000
4 -18.7150 2.00000
5 -18.5765 2.00000
6 -18.4991 2.00000
7 -18.4417 2.00000
8 -18.4213 2.00000
9 -18.3947 2.00000
10 -18.3445 2.00000
11 -18.2965 2.00000
12 -18.2718 2.00000
13 -18.2545 2.00000
14 -18.2475 2.00000
15 -18.2213 2.00000
16 -18.1907 2.00000
17 -18.1741 2.00000
18 -18.1540 2.00000
19 -18.1088 2.00000
20 -18.0590 2.00000
21 -18.0395 2.00000
22 -17.9997 2.00000
23 -17.9924 2.00000
24 -17.9639 2.00000
25 -17.9427 2.00000
26 -17.9245 2.00000
27 -17.9168 2.00000
28 -17.8941 2.00000
29 -17.8615 2.00000
30 -17.8189 2.00000
31 -17.7953 2.00000
32 -17.7842 2.00000
33 -17.7417 2.00000
34 -17.7224 2.00000
35 -17.6919 2.00000
36 -17.6686 2.00000
37 -17.6268 2.00000
38 -17.6020 2.00000
39 -17.5480 2.00000
40 -17.5439 2.00000
41 -17.4830 2.00000
42 -17.4695 2.00000
43 -17.4566 2.00000
44 -17.4127 2.00000
45 -17.3796 2.00000
46 -17.3654 2.00000
47 -17.3387 2.00000
48 -17.3194 2.00000
49 -17.2742 2.00000
50 -17.2677 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
18.842 26.290 0.005 0.002 0.003 0.009 0.003 0.006
26.290 36.689 0.007 0.003 0.005 0.013 0.005 0.009
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total augmentation occupancy for first ion, spin component: 1
13.657 -7.261 -0.179 -0.049 -0.082 0.079 0.024 0.039
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0.039 -0.021 0.050 0.153 -2.044 -0.019 -0.057 0.696
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1550.30810 1550.30810 1550.30810
Ewald -14023.30961-14270.89371-13379.38314 404.69912 235.28513 -262.40308
Hartree 8635.24739 9043.83449 8901.77017 162.93365 79.66447 -136.26190
E(xc) -5320.14713 -5316.39655 -5316.67049 0.95432 0.14747 -0.36320
Local -11415.61035-11654.75344-12294.94828 -534.58480 -292.87180 391.31086
n-local -1039.14628 -1132.41245 -1072.75465 -1.26469 7.15870 -2.93996
augment 580.18606 590.78022 577.59180 -0.87904 -1.57499 1.08387
Kinetic 21062.02966 21209.97530 20979.35968 -29.36942 -36.54612 16.80737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 29.5578465 20.4419616 -54.7268052 2.4891268 -8.7371532 7.2339743
in kB 15.9260001 11.0142896 -29.4872329 1.3411611 -4.7076468 3.8977222
external PRESSURE = -0.8489811 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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-.139E+02 0.227E+01 0.399E+02 0.168E+02 -.212E+01 -.442E+02 -.330E+01 0.564E+00 0.416E+01 -.145E-03 0.218E-03 0.281E-03
0.346E+02 0.891E+00 -.275E+01 -.400E+02 -.191E+01 0.189E+01 0.523E+01 0.106E+01 0.122E+01 0.346E-04 0.100E-03 0.991E-04
-.128E+02 -.174E+01 -.294E+02 0.164E+02 0.234E+01 0.339E+02 -.367E+01 -.850E+00 -.410E+01 -.176E-03 -.214E-03 0.566E-04
0.121E+02 -.388E+01 0.326E+02 -.154E+02 0.438E+01 -.372E+02 0.352E+01 -.836E+00 0.419E+01 0.159E-04 -.571E-05 0.614E-04
-.385E+02 0.612E+01 0.462E+01 0.432E+02 -.534E+01 -.576E+01 -.499E+01 -.783E+00 0.154E+01 0.174E-03 -.192E-03 0.177E-05
0.125E+02 -.366E+01 -.362E+02 -.155E+02 0.329E+01 0.402E+02 0.341E+01 0.740E+00 -.396E+01 0.118E-03 -.174E-04 -.103E-03
0.133E+02 0.428E+01 0.180E+02 -.139E+02 -.346E+01 -.211E+02 0.387E+00 -.100E+01 0.357E+01 -.123E-04 -.394E-03 0.377E-03
-.676E+01 -.291E+01 -.827E+01 0.837E+01 0.697E+00 0.914E+01 -.223E+01 0.257E+01 -.113E+01 0.880E-04 0.150E-03 -.547E-04
0.828E+01 0.366E+01 -.139E+02 -.103E+02 -.112E+01 0.155E+02 0.232E+01 -.242E+01 -.162E+01 -.971E-04 0.171E-03 -.119E-03
-----------------------------------------------------------------------------------------------
0.165E+02 -.367E+02 -.307E+02 -.604E-13 0.129E-11 0.178E-14 -.165E+02 0.365E+02 0.307E+02 -.166E-02 0.260E-02 -.686E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.53286 1.46841 0.10058 -0.347206 -0.410957 -0.223985
3.91707 0.81121 5.42265 -0.430231 -0.026271 0.956037
0.81283 3.88408 1.81632 0.719235 -0.065132 0.753985
3.18303 3.30708 3.62280 1.025596 1.983025 0.532565
1.60744 1.45142 7.19151 -4.466072 0.488344 2.493026
3.87913 0.89872 12.65774 0.577761 0.194623 -0.009163
0.86809 3.82412 9.04230 0.533727 1.186245 0.156936
3.22718 3.27699 10.91665 -0.275650 0.271479 -1.795429
1.57593 6.23235 0.04811 -1.220107 -0.062231 0.200698
3.91593 5.61614 5.47759 -0.279498 1.661716 0.494332
0.89789 8.68433 1.79649 1.283740 -0.737255 0.220005
3.20029 8.06983 3.63216 2.640609 0.022190 1.520435
1.54635 6.25929 7.29552 -0.203376 -1.028833 0.449893
3.94889 5.66494 12.62318 -0.397854 -0.627820 0.297769
0.83219 8.72880 9.04143 0.748846 -1.116233 0.635075
3.25972 8.18013 10.88687 0.083178 1.216571 -1.438855
1.64111 11.04000 0.10430 -1.427603 -0.471424 -0.819951
3.89133 10.49311 5.42257 -1.202362 -0.223083 -0.747779
0.79041 13.43822 1.81542 1.621135 -0.599594 -0.602529
3.13716 12.85417 3.64455 0.267670 0.132720 -0.073331
1.53703 11.09792 7.26612 -0.108760 -0.409080 1.134857
3.96986 10.55797 12.63343 -0.633608 -0.094843 -0.239374
0.80945 13.52490 9.06706 0.650997 0.213863 -0.759065
3.19478 12.92527 10.85291 0.617828 0.110685 0.738749
6.28668 1.38182 0.07323 -2.711619 0.082699 1.298192
8.81648 1.06988 5.47602 -1.677807 1.299825 -1.578226
5.58305 3.83368 1.84132 0.994985 -1.217188 -0.849932
8.08109 3.47850 3.60321 -0.262420 -0.652869 0.023618
6.30782 1.35644 7.26741 -1.529893 0.348520 0.640408
8.78127 0.81981 12.71910 -7.140410 1.096133 -2.723831
5.64639 3.55049 9.08593 0.567869 2.648855 3.260781
8.00205 3.18138 11.00499 0.672260 0.809705 0.445577
6.29444 6.22651 0.06052 -0.639033 -0.334811 0.500372
8.79259 5.80502 5.43953 -0.438369 0.109151 1.452373
5.60713 8.63267 1.83182 -0.317559 -0.103280 -0.403632
8.10635 8.14090 3.67289 1.470530 0.676176 0.497611
6.42041 5.80447 7.27249 -2.330388 0.698964 -0.680706
8.65555 5.41996 12.82290 -1.488072 -0.222873 -1.998036
5.52023 9.06243 9.06136 1.543138 -4.178600 0.577154
8.07372 8.49787 10.65679 -1.993165 2.183565 -1.917669
6.35585 11.04234 0.04434 -0.576592 -0.038612 0.077314
8.75507 10.59266 5.43619 -1.659405 0.057648 -0.113584
5.52746 13.35685 1.80594 1.013626 0.643051 -0.438482
7.91679 12.83342 3.47551 1.339653 -0.355088 0.493824
6.35997 11.17524 7.19523 1.722152 -1.549492 -0.054486
8.76410 10.63589 12.63907 -0.612828 -2.348079 -0.396629
5.61867 13.39876 9.08501 0.266149 0.050745 -0.395048
8.02739 12.91693 10.83197 0.507267 0.342043 2.296713
11.09694 1.52834 0.03967 -0.319079 -1.623746 0.012444
13.53511 1.04462 5.41697 0.366533 0.100718 -0.514121
10.41557 4.01622 1.77883 0.292966 0.841273 1.889284
12.78466 3.42805 3.59569 2.484266 0.827985 0.910233
11.13811 1.55547 7.35850 -1.599865 0.476870 -0.331708
13.52671 1.05112 12.70658 -0.114566 0.973032 -0.334751
10.37760 3.88574 9.17927 1.598928 0.749932 0.492262
12.84780 3.32868 10.88182 -0.823023 1.699945 -1.068712
11.15308 6.32879 0.00341 -2.031811 0.415409 0.283878
13.46947 5.81952 5.47489 0.510303 0.356323 1.098970
10.40336 8.68955 1.77934 1.422463 -0.806501 -0.996138
12.76021 8.21066 3.63070 -0.275520 -0.822876 0.788980
11.08297 6.29186 7.34814 -0.033604 -0.127633 1.099403
13.55032 5.68441 12.63723 -1.511707 -0.359604 -0.134901
10.45183 8.80415 8.97970 -1.041011 -1.105401 1.189903
12.77383 8.11882 10.78014 3.826650 1.083869 1.326606
11.16832 11.09619 14.30463 1.034689 -2.184517 -1.364171
13.44602 10.56776 5.42123 -1.275751 -0.257078 -0.319364
10.34710 13.44886 1.69590 -0.610019 -0.428880 -0.591175
12.78055 13.01379 3.63697 1.329279 -0.551316 0.159454
11.13415 11.16755 7.22344 -2.100159 -2.060734 1.279276
13.69814 10.22657 12.68043 -2.154324 1.002479 0.182943
10.37283 13.49218 9.06200 1.120417 -0.352949 -0.572624
12.72816 13.31255 10.80795 3.482103 -0.866844 0.490674
1.48211 0.47198 1.37427 -0.034958 -0.342625 0.519284
0.88201 2.88002 0.54409 -0.022396 -0.043970 -0.240960
3.20448 4.27912 5.00744 -0.603328 -2.158108 -1.439112
4.13352 4.07088 2.45777 -1.007230 -0.173245 0.447819
1.68794 3.21930 3.04481 -0.370196 0.053707 -0.204637
3.00254 1.58701 6.61115 4.181028 -0.305128 -2.175987
0.66973 0.77940 6.02191 -0.441817 0.226545 -0.649961
1.52527 0.53546 8.55488 -0.085804 -0.350496 -0.100593
3.85170 1.86763 11.34716 0.055449 -0.674751 0.168023
0.99656 2.95343 7.71962 0.548722 -2.265985 -1.860811
3.23785 4.22736 12.19615 0.173733 1.089823 1.273533
4.15277 3.90648 9.70950 1.013888 -0.075992 -0.217627
1.74118 3.17638 10.22112 1.005974 -0.308047 1.490644
3.00872 1.58748 13.83993 -0.263398 0.187715 0.655340
0.63896 0.76631 13.30847 -1.114005 0.168853 -0.851435
1.51191 5.27285 1.37117 0.122904 0.255795 -0.228672
3.84243 6.62826 4.16908 -0.092741 0.681183 -0.248417
0.92888 7.67622 0.49978 0.286847 -0.461589 -0.115190
3.23640 9.02324 4.97251 -0.028122 0.585251 0.045135
4.09579 8.80436 2.45970 0.409990 -0.165832 -0.461912
1.77730 7.90534 3.02187 -2.825839 0.415323 -1.417229
3.04387 6.37058 6.68627 0.360210 -0.424841 -0.204078
0.60795 5.60589 6.13134 -1.430485 0.200354 -1.010978
1.50474 5.28741 8.62458 -0.365064 -0.244730 0.176906
0.90627 7.64397 7.81241 0.156323 0.694507 -0.281552
3.33642 9.10818 12.21150 0.143464 0.431467 0.786633
4.14144 9.06089 9.74531 -2.377203 0.276992 2.097881
1.74807 8.08043 10.25295 0.568982 0.073887 0.565913
3.05531 6.38514 13.80730 -0.117024 -0.132753 -0.051227
0.63033 5.52086 13.26973 0.994247 0.208122 0.695408
1.67676 10.05493 1.35856 0.403623 -0.446051 0.919983
3.73882 11.42890 4.06739 0.035769 -0.518661 0.284129
0.89260 12.42014 0.51334 -0.071586 0.512851 0.384021
3.18798 13.77060 4.99747 0.296993 0.427363 0.178688
4.03686 13.46473 2.40010 -0.301592 -0.064732 0.113021
1.64811 12.74067 3.02442 0.048101 0.255308 0.232832
3.05531 11.24972 6.64571 0.242680 -0.350968 0.266971
1.47720 10.12961 8.64412 0.512696 1.296323 -1.021866
3.88043 11.52093 11.31211 -0.126074 -0.165228 0.073900
0.85315 12.51206 7.76007 0.111065 -0.152953 0.043627
3.25021 13.87255 12.18103 -0.226120 -0.176220 0.118951
4.12482 13.60047 9.71319 1.069885 0.002601 -1.066140
1.71397 12.81087 10.23978 -0.528933 0.201278 0.095067
3.07518 11.24327 13.81826 0.631125 0.180457 -0.049431
0.74947 10.23493 13.32719 1.163230 0.251340 1.380830
6.15279 0.45301 1.42685 -0.386143 -0.605932 0.304457
8.80873 2.09669 4.06662 0.006703 -0.971036 0.949995
5.63830 2.81708 0.54392 0.095996 -0.033225 0.124568
8.05193 4.45817 4.89947 0.130961 0.070921 0.383106
8.92718 4.23188 2.46818 1.247903 0.186965 -0.984061
6.58892 3.19630 2.97134 0.589218 0.070740 0.868488
5.39968 0.62593 6.10830 -0.390334 0.295474 -0.149290
6.33324 0.40392 8.60560 -0.050825 -0.324902 0.066116
8.70926 1.77174 11.34807 0.244971 -0.612620 0.744524
5.44437 2.68022 7.84721 -0.185560 -2.974314 -2.954612
7.94719 3.93966 12.50929 0.402058 -0.597661 -0.039822
8.95912 3.97805 9.88358 -1.721688 -0.190924 0.876357
6.53193 2.94255 10.35682 -0.082855 0.332115 -0.334791
7.73599 1.45757 13.90159 3.222043 -0.347509 -1.193274
5.38485 0.72422 13.27026 -0.816646 -0.000403 -0.706385
6.24110 5.20491 1.35952 0.383191 1.542718 -0.461528
8.89352 6.79554 4.19141 0.277184 0.388269 -0.425722
5.64471 7.68144 0.47919 0.383947 -0.725275 -0.371442
8.21198 9.11670 5.01838 -0.253498 -0.321011 -0.438403
8.97244 8.87927 2.43023 -1.826706 -0.319613 0.810910
7.79060 6.36901 6.65954 1.020775 -0.324431 -0.896213
5.42102 5.28301 5.99364 0.566082 0.131559 0.297149
6.53766 4.85126 8.55052 -0.009884 -1.944982 0.896882
8.01558 9.19725 12.10198 0.615850 1.274377 0.755973
8.92863 9.28102 9.48404 0.976119 -0.410058 -0.124463
6.59552 8.07643 10.02304 -0.371459 1.365580 -0.403042
7.82780 6.31203 13.89923 -0.672600 0.180406 0.849555
5.41577 5.46739 13.30320 -0.142024 0.152777 -0.281418
6.27478 10.04780 1.34006 -0.040032 0.034125 0.172311
8.60047 11.41638 4.02461 -0.086051 0.658831 -0.439395
5.66288 12.46772 0.46697 0.245341 -0.790222 -0.641055
8.74126 13.49553 2.16979 0.634283 -0.396897 -0.196916
6.43758 12.63269 2.94282 -0.991708 -0.251658 -0.073236
7.91093 11.36847 6.62026 -0.673657 -0.265564 0.558204
6.39166 10.24704 8.63331 1.424397 3.160504 -1.662719
8.74713 11.53238 11.32843 -0.326283 1.193174 -1.283354
5.62688 12.47467 7.71375 -0.700100 1.511945 0.861917
8.04460 13.82984 12.22809 0.125501 -0.529710 -0.664798
8.90728 13.64369 9.70938 0.579982 0.216687 -1.163549
6.54963 12.71982 10.25577 -0.630737 -0.049969 -0.169147
7.87065 11.23249 13.83461 -0.800246 0.128509 1.072102
5.46968 10.37793 13.22516 -0.195547 0.180018 -0.493875
11.01226 0.53555 1.39340 -0.343357 0.408055 -0.859076
13.44614 2.00433 4.05914 -0.077930 0.157625 0.059848
12.81143 4.45305 4.91389 -0.041969 -1.001021 -0.424419
13.72013 4.13300 2.42952 -0.165396 -0.378523 -0.153268
11.34826 3.29638 2.98243 -2.057889 0.187465 -1.222093
10.26011 0.81256 6.10013 1.764275 0.371527 0.853805
11.03575 0.54915 8.63261 -0.357233 -0.647334 0.216858
13.56297 2.02208 11.35039 0.967246 -2.612347 1.574931
10.39286 2.97131 7.87501 0.098935 -1.650297 -1.468152
12.81605 4.25125 12.22266 0.231483 0.598565 0.586574
13.71702 3.90330 9.59998 -0.045497 0.083960 -0.095125
11.32685 3.15436 10.30041 0.825461 0.226768 0.452083
12.64591 1.72861 13.92597 -0.462979 -0.417008 -0.049599
10.16758 0.69250 13.23847 5.985944 0.168828 2.831559
11.10555 5.45081 1.37783 -0.073061 -0.509860 0.252305
13.45885 6.80897 4.20591 -0.325731 1.265891 -0.935177
10.43376 7.75283 0.43031 0.426909 -0.491158 -0.100937
12.65565 9.17111 4.95112 0.026595 0.925079 0.375971
11.27662 7.95871 2.95853 0.442262 0.185707 0.314596
12.56125 6.44547 6.71116 0.487633 -0.247046 0.004835
10.22876 5.58358 6.20056 -1.544059 -0.556667 -1.729834
11.00381 5.33393 8.68910 -0.084359 -0.119275 0.193457
10.41822 7.72179 7.75611 0.130904 0.140936 0.150938
12.82436 8.92757 12.30675 -0.034349 -1.114807 -1.140009
13.69953 8.81946 9.53838 -1.218170 -0.304212 0.649481
11.33774 8.12042 10.22568 -3.394369 0.513693 -1.450498
12.63210 6.42829 13.80905 0.714916 -0.241912 -0.446814
10.19790 5.63768 13.19897 1.397764 0.108044 0.880532
11.05470 10.09172 1.21195 -0.077000 -0.017318 0.760815
13.50778 11.60367 4.15911 -0.090396 0.613717 -0.235165
10.60215 12.50499 0.30600 -0.864383 2.422377 1.249470
12.85315 14.02022 4.92339 -0.036989 0.145484 0.015015
13.70748 13.65611 2.39368 -1.543235 -0.361982 0.561613
12.55012 11.34441 6.59528 2.052616 -0.092378 -0.821745
10.19895 10.45097 6.06526 1.393128 0.404699 0.186819
11.14317 10.14538 8.54608 1.130572 2.045838 -1.566295
10.42984 12.51733 7.72466 -0.258525 1.274609 0.879297
12.69726 14.15351 12.18381 -0.335128 0.834294 0.521258
13.70157 13.92789 9.59803 -0.080106 -0.034769 -0.216826
11.33988 12.85746 10.24515 -2.167962 0.118822 -1.084301
12.69447 11.18479 13.67754 0.426394 -0.728192 -0.472186
10.27100 10.36078 13.14749 -0.432702 0.320430 -0.264961
4.01785 1.73523 3.87712 0.123772 -0.322862 -0.477580
4.11109 6.60964 11.10204 0.290492 -0.026364 -0.812561
0.68555 10.10961 6.00491 0.210415 0.433395 -0.481635
7.88667 1.99784 6.70729 0.219222 0.905729 0.733850
6.45955 7.68104 3.11817 0.188102 0.528190 0.640356
7.89450 13.90946 4.95589 -0.445694 0.394305 0.282151
5.59736 10.21281 5.85767 0.723078 -0.623023 -0.205292
10.26613 3.11192 0.26521 -0.209808 -0.957099 -1.137704
12.74626 2.00364 6.73595 0.026300 -0.333177 0.448782
13.63142 9.14095 2.35567 0.325901 -0.123766 -0.448527
13.60385 6.52409 11.05610 0.193612 0.457389 -1.220816
11.13745 12.53165 3.03146 0.168517 0.743784 1.129452
8.94354 7.25900 10.79304 1.842767 -1.699057 -0.357023
5.03142 8.39425 7.66548 -0.277467 0.473567 0.171274
14.09800 10.63967 11.18331 0.562918 -0.117660 -0.184010
3.71753 1.06905 3.04899 -0.167154 0.198887 0.181217
3.89502 5.96284 10.23471 -0.267994 0.067145 0.148400
0.65610 9.12503 6.43976 -0.390519 -0.661921 0.341512
7.78245 3.03096 6.31128 -0.378141 -0.418650 0.136391
6.48611 6.68606 2.69678 0.473715 -0.594555 -0.266809
7.54204 0.27811 4.20538 0.729695 0.040455 -0.222683
5.72504 9.17009 6.21614 -0.386010 0.498764 -0.177839
10.58417 3.73256 13.79695 0.270823 -0.092089 0.124136
12.71753 3.00534 6.31598 -0.433959 0.402076 -0.100512
13.63477 10.15365 2.75928 0.473327 0.292487 0.139317
13.22515 5.88589 10.23739 -0.050827 0.047834 0.307735
11.13683 11.52133 2.66161 0.469176 -0.728492 -0.219456
5.07351 1.92562 3.64596 0.114341 0.131328 0.262229
5.18117 6.83780 10.93430 -0.105305 0.153856 0.292940
1.39944 9.92022 5.19221 -0.365091 0.348656 -0.277151
8.57972 2.18737 7.55483 -0.573584 -0.290606 -0.058204
5.74906 7.50178 3.93259 0.250818 0.340826 0.340764
8.90637 13.51234 5.09651 0.899907 0.283821 -0.560303
6.27212 10.14463 4.99137 -0.420664 0.716097 -0.165350
9.21502 2.88542 0.03111 -0.112964 0.049112 0.356557
13.45955 2.13568 7.54917 -0.073236 -0.253613 0.318904
12.94566 9.27187 1.51886 0.177257 -0.331332 -0.402493
0.27603 6.70250 10.74336 -0.317096 0.002564 0.396674
10.42978 12.42308 3.87071 0.420735 0.370850 0.015128
8.46712 5.80309 11.45193 -0.185003 -0.175979 0.442022
13.57217 12.24743 11.30046 -0.624707 0.363783 -0.253198
5.58085 6.76419 7.90250 0.242912 0.112473 -0.038282
-----------------------------------------------------------------------------------
total drift: 0.012613 -0.174195 -0.005733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1774.5522825791 eV
energy without entropy= -1774.5639314131 energy(sigma->0) = -1774.55616552
d Force = 0.2360335E+01[-0.806E+01, 0.128E+02] d Energy = 0.2685894E+01-0.326E+00
d Force =-0.2059767E+03[-0.247E+03,-0.165E+03] d Ewald =-0.2055753E+03-0.401E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -2.685894 1 .order -2.360335 -12.777429 8.056760
(g-gl).g = 0.111E+02 g.g = 0.152E+02 gl.gl = 0.345E+02
g(Force) = 0.152E+02 g(Stress)= 0.000E+00 ortho =-0.965E-01
gamma = 0.32131
trial = 0.84302
opt step = 0.53533 (harmonic = 0.51702) maximal distance =0.06684265
next E = -1776.006727 (d E = -4.14034)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.9285595E+00 (-0.3395403E+02)
number of electron 1158.0000009 magnetization
augmentation part 78.8090599 magnetization
free energy = -0.177548084529E+04 energy without entropy= -0.177549244119E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.6901886E+00 (-0.9030184E+00)
number of electron 1158.0000006 magnetization
augmentation part 78.9042082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
0.9360
free energy = -0.177617103390E+04 energy without entropy= -0.177618262974E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1224652E+00 (-0.2332438E-01)
number of electron 1158.0000006 magnetization
augmentation part 78.8449280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
1.0321 1.8413
free energy = -0.177604856874E+04 energy without entropy= -0.177606016456E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.4892033E-01 (-0.1857713E-01)
number of electron 1158.0000006 magnetization
augmentation part 78.8040864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
1.9859 0.9707 0.9707
free energy = -0.177599964840E+04 energy without entropy= -0.177601124422E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) :-0.2338909E-02 (-0.6353875E-02)
number of electron 1158.0000007 magnetization
augmentation part 78.8208467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
2.1559 1.0279 1.0279 0.5260
free energy = -0.177600198731E+04 energy without entropy= -0.177601358312E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.8317210E-03 (-0.8196796E-03)
number of electron 1158.0000007 magnetization
augmentation part 78.8206199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.2609 1.1976 1.1023 0.8269 0.8269
free energy = -0.177600115559E+04 energy without entropy= -0.177601275140E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.9383764E-03 (-0.5591744E-04)
number of electron 1158.0000006 magnetization
augmentation part 78.8239708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
2.6570 1.7444 1.1903 0.8237 0.9074 0.9074
free energy = -0.177600021722E+04 energy without entropy= -0.177601181303E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.6046160E-03 (-0.1178771E-03)
number of electron 1158.0000006 magnetization
augmentation part 78.8241856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
2.8322 1.8273 1.8273 0.9218 0.8915 0.8968 0.8968
free energy = -0.177599961260E+04 energy without entropy= -0.177601120841E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.1062582E-03 (-0.7723985E-04)
number of electron 1158.0000006 magnetization
augmentation part 78.8214724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
2.8618 1.7324 1.7324 0.9473 0.9473 0.9075 0.9075 0.8245
free energy = -0.177599950634E+04 energy without entropy= -0.177601110215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) :-0.2513123E-04 (-0.3312291E-04)
number of electron 1158.0000006 magnetization
augmentation part 78.8229734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
2.8605 1.7454 1.7454 0.9205 0.9205 0.9044 0.9044 0.7382 0.2527
free energy = -0.177599953147E+04 energy without entropy= -0.177601112728E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.4618385E-05 (-0.7541810E-06)
number of electron 1158.0000006 magnetization
augmentation part 78.8229734 magnetization
free energy = -0.177599952685E+04 energy without entropy= -0.177601112266E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -87.1343 2 -86.6597 3 -87.0494 4 -86.6883 5 -86.9215
6 -87.0434 7 -87.0214 8 -86.9436 9 -87.0139 10 -87.0191
11 -86.6299 12 -86.9869 13 -87.0744 14 -86.5789 15 -86.8110
16 -86.5547 17 -86.9691 18 -86.5319 19 -87.1421 20 -87.0123
21 -86.5724 22 -87.0984 23 -87.0336 24 -87.0936 25 -86.9907
26 -86.6998 27 -87.0256 28 -87.0738 29 -86.5382 30 -87.0024
31 -86.8501 32 -87.0148 33 -87.0579 34 -87.1294 35 -86.7068
36 -86.7694 37 -86.1752 38 -86.2671 39 -87.1097 40 -87.2891
41 -87.2604 42 -87.0426 43 -87.1090 44 -87.0036 45 -86.6529
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166 -73.0461 167 -72.9559 168 -72.8877 169 -72.7419 170 -73.0238
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176 -72.7871 177 -72.4788 178 -72.7059 179 -72.9619 180 -72.9938
181 -72.9220 182 -72.9947 183 -72.6617 184 -72.4567 185 -72.8282
186 -72.8960 187 -72.9756 188 -73.2342 189 -72.6491 190 -73.0616
191 -72.7776 192 -72.9719 193 -72.8924 194 -73.0001 195 -72.8412
196 -73.1226 197 -72.7819 198 -72.7544 199 -73.0595 200 -73.0762
201 -73.0392 202 -50.0671 203 -49.9931 204 -49.8608 205 -49.9822
206 -50.1146 207 -50.2960 208 -49.9334 209 -50.1743 210 -50.0289
211 -50.0372 212 -49.8432 213 -50.2010 214 -77.7714 215 -77.4436
216 -77.2406 217 -34.4300 218 -34.2637 219 -34.4158 220 -34.3936
221 -34.5963 222 -36.1193 223 -34.3536 224 -34.6188 225 -34.5213
226 -34.4665 227 -34.2795 228 -34.7316 229 -34.4878 230 -34.2891
231 -34.3067 232 -34.4034 233 -34.4942 234 -36.2274 235 -34.4078
236 -34.6001 237 -34.4954 238 -34.5459 239 -34.2311 240 -34.6967
241 -32.5740 242 -32.6291 243 -32.6413
E-fermi : 2.6298 XC(G=0): -8.9177 alpha+bet : -9.7764
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 1550.30810 1550.30810 1550.30810
Ewald -14234.92344-14148.21717-13374.90642 391.75776 225.69123 -264.72260
Hartree 8546.69271 9081.37196 8887.88493 163.15682 79.47561 -137.90617
E(xc) -5316.43874 -5313.61704 -5314.11026 1.08594 0.19935 -0.34717
Local -11124.95500-11802.08365-12283.11128 -522.72606 -284.71618 395.65261
n-local -1061.91327 -1135.08773 -1078.20088 -3.64096 6.16811 -3.24582
augment 581.15201 590.92652 578.54818 -0.77058 -1.56478 1.07777
Kinetic 21045.49432 21189.48009 20978.15928 -27.85385 -36.57686 16.74895
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.5833017 13.0810929 -55.4283492 1.0090736 -11.3235220 7.2575700
in kB -7.8575976 7.0481957 -29.8652304 0.5436968 -6.1012027 3.9104358
external PRESSURE = -10.2248774 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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-----------------------------------------------------------------------------------------------
0.133E+02 -.382E+02 -.285E+02 0.268E-12 0.832E-12 0.922E-12 -.133E+02 0.380E+02 0.285E+02 -.584E-02 -.509E-02 0.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54115 1.47310 0.09874 -0.239648 -0.347296 -0.096097
3.92866 0.79910 5.42756 -0.485334 0.182344 0.697373
0.79946 3.90047 1.81471 0.643582 -0.412004 0.546782
3.16422 3.31338 3.63408 0.857369 1.164140 0.258296
1.59014 1.46884 7.21007 -1.832260 -0.005071 1.091886
3.90334 0.89053 12.65356 -0.023192 0.241046 0.075469
0.85333 3.84731 9.04146 0.616382 0.251573 0.022627
3.21790 3.27261 10.90205 -0.206674 0.250239 -0.689654
1.57823 6.23801 0.05506 -0.667523 -0.027329 -0.124754
3.93171 5.62354 5.47739 -0.332557 0.664184 0.290793
0.89654 8.68237 1.79008 0.822100 -0.481037 0.283226
3.20608 8.05695 3.64851 1.194094 0.295001 0.573404
1.56441 6.26541 7.30091 -0.358078 -0.762606 0.100528
3.96017 5.65220 12.63276 -0.436402 -0.187555 0.088628
0.81473 8.72948 9.04625 0.777585 -0.437961 0.421331
3.24574 8.18574 10.87743 0.238685 0.658842 -0.730600
1.64196 11.04505 0.09318 -0.790319 -0.439505 -0.302276
3.88976 10.48579 5.41013 -0.666686 0.144220 -0.162873
0.78916 13.44200 1.80759 0.835920 -0.430315 -0.215781
3.12200 12.85417 3.64740 0.353355 -0.172084 0.083055
1.54370 11.10839 7.28314 -0.006967 -0.253183 0.425250
3.98813 10.55220 12.63041 -0.770653 -0.133336 -0.168039
0.79792 13.53787 9.06335 0.516845 -0.098593 -0.543320
3.18526 12.91556 10.85712 0.419719 0.215681 0.369384
6.29029 1.39244 0.08580 -1.610163 -0.053937 0.556145
8.82044 1.07784 5.45400 -0.674632 0.765985 -0.680180
5.57314 3.83447 1.83850 0.615860 -0.688113 -0.580391
8.06537 3.47171 3.60922 0.069871 -0.420895 -0.150535
6.30716 1.36018 7.27216 -0.963565 0.163323 0.337373
8.76462 0.82410 12.70422 -3.259803 0.368010 -1.317939
5.62835 3.56102 9.10505 0.707416 1.694072 1.413870
7.98799 3.17494 11.00015 0.560725 0.630232 0.482910
6.29989 6.23277 0.07153 -0.444328 -0.279096 -0.068334
8.80248 5.79753 5.44198 -0.501388 0.327194 1.001794
5.59138 8.64939 1.82113 -0.069643 -0.301250 -0.107344
8.10774 8.14213 3.67943 0.821210 0.416047 0.192943
6.42588 5.82057 7.27018 -1.043073 -0.123458 -0.472542
8.66729 5.41738 12.80556 -1.191610 -0.232756 -0.459084
5.53060 9.02401 9.07268 0.890616 -1.806491 0.324378
8.05206 8.50689 10.66502 -1.408874 0.870895 -1.467336
6.37095 11.06026 0.04332 -0.616140 -0.397551 0.194418
8.76038 10.58367 5.43828 -1.098342 0.139342 -0.143319
5.51753 13.37572 1.80368 0.797178 0.009734 -0.213359
7.91861 12.81779 3.47235 0.624688 0.030002 0.169374
6.38092 11.18012 7.19822 0.723474 -0.896388 0.048228
8.77896 10.61426 12.63337 -0.612756 -1.145263 -0.192341
5.60647 13.41029 9.08591 0.257260 -0.178089 -0.398435
8.01577 12.91238 10.84550 0.437863 0.312525 1.243095
11.12074 1.53011 0.04525 -0.531153 -1.192528 -0.032986
13.54850 1.02988 5.41075 0.105531 0.150918 -0.301188
10.40025 4.03235 1.78843 0.389939 0.248927 1.127390
12.78663 3.42527 3.60780 1.262497 0.401982 0.152015
11.13628 1.56266 7.36833 -0.935791 -0.024610 -0.565933
13.54749 1.05748 12.70406 -0.435773 0.331680 -0.257292
10.37218 3.89741 9.17815 0.898617 0.183055 0.292563
12.82347 3.32450 10.88332 -0.218873 1.022971 -0.605454
11.14898 6.33817 0.00650 -0.946588 0.173333 0.067950
13.48779 5.80691 5.48262 0.199485 0.496494 0.456678
10.40153 8.69428 1.76512 0.608878 -0.757452 -0.254005
12.74684 8.19024 3.64184 -0.037856 -0.213975 0.402166
11.09468 6.30450 7.35699 -0.147410 -0.378442 0.381153
13.55744 5.67353 12.63930 -0.994577 -0.055948 -0.025068
10.43052 8.80815 8.98159 -0.284111 -0.790151 0.936970
12.78043 8.12363 10.79704 1.966380 0.739357 0.676007
11.19240 11.09419 14.30247 0.362366 -1.101243 -0.975674
13.44390 10.56537 5.40966 -0.657322 -0.099500 0.090782
10.34019 13.45849 1.68554 -0.492510 -0.282856 -0.188711
12.77662 13.00313 3.63418 0.955296 -0.102876 0.306536
11.13046 11.16328 7.24176 -0.890733 -1.180352 0.423234
13.70033 10.23773 12.69191 -1.329593 0.404634 -0.101631
10.36128 13.49589 9.05101 1.010660 -0.261191 -0.013079
12.72789 13.29377 10.81936 1.747961 -0.004849 0.041284
1.48580 0.47454 1.37950 0.021813 -0.217232 0.348702
0.87435 2.88268 0.54109 0.001235 0.031512 -0.159437
3.19471 4.27001 5.01160 -0.225701 -1.223757 -0.949626
4.11032 4.07548 2.47312 -0.159507 -0.092443 -0.065911
1.66454 3.20571 3.02790 0.192073 0.144521 0.215398
3.03197 1.60143 6.59564 1.658632 -0.425891 -0.934424
0.67868 0.76852 6.03433 -0.464978 0.245939 -0.683186
1.53179 0.53111 8.55999 -0.054787 0.013441 -0.140309
3.85918 1.86356 11.34654 0.004840 -0.373823 -0.010243
0.99055 2.94644 7.70779 0.315074 -1.164839 -0.915270
3.23288 4.23158 12.20030 0.112574 0.524159 0.726214
4.14341 3.91244 9.71697 0.971417 0.007851 -0.455904
1.73702 3.16415 10.21135 0.648101 -0.087025 1.123264
3.02123 1.59967 13.82887 -0.346643 0.040199 0.670817
0.64489 0.75382 13.32024 -0.900789 0.188234 -0.892800
1.51861 5.27700 1.36852 0.079100 0.142171 0.020772
3.84856 6.61969 4.16458 -0.055889 0.572429 -0.205345
0.92104 7.66972 0.49272 0.206572 -0.132146 0.000381
3.23564 9.02116 4.97913 -0.112591 0.203001 -0.067135
4.08396 8.81510 2.47458 0.484302 -0.210337 -0.565901
1.75158 7.89524 3.00789 -1.150373 0.394354 -0.511779
3.06585 6.38412 6.67137 -0.190241 -0.337479 0.249963
0.62063 5.58958 6.13590 -1.158605 0.299437 -0.770217
1.51427 5.29461 8.62881 -0.332566 -0.247994 0.144211
0.89017 7.64590 7.81423 0.288644 0.382717 -0.397640
3.33097 9.10988 12.21629 0.149188 0.247629 0.520760
4.11214 9.04460 9.75141 -0.764892 0.584012 1.008038
1.73977 8.07038 10.23536 0.520436 0.065947 0.745975
3.06546 6.40213 13.80399 -0.290628 -0.265939 0.072611
0.65434 5.51800 13.28032 0.201500 0.087370 0.160955
1.67152 10.05943 1.36069 0.418122 -0.279654 0.637068
3.75464 11.42767 4.06581 -0.198874 -0.228348 0.057359
0.88428 12.42237 0.51222 -0.013791 0.374767 0.182063
3.18244 13.76877 4.99980 0.230818 0.318000 0.133763
4.02272 13.46879 2.41388 0.099879 0.070951 -0.308149
1.63497 12.72985 3.01216 0.261470 0.225671 0.443451
3.06302 11.26413 6.63448 0.011817 -0.437855 0.373634
1.49117 10.13952 8.64230 0.085287 0.469200 -0.454846
3.88932 11.51530 11.30984 -0.130073 -0.074796 -0.006384
0.84129 12.52708 7.75918 0.195729 -0.385874 -0.072192
3.24311 13.86855 12.18344 -0.116854 -0.066185 0.168570
4.11422 13.61377 9.71973 0.930083 -0.076381 -0.904190
1.69526 12.79508 10.22678 0.010404 0.249767 0.423732
3.08811 11.24260 13.80371 0.206499 0.266279 0.306351
0.77665 10.23204 13.33061 0.098231 0.072561 0.632998
6.16630 0.45481 1.43004 -0.375577 -0.335173 0.209436
8.81809 2.09633 4.06620 -0.120270 -0.736528 0.708226
5.63197 2.82416 0.53857 0.112702 -0.098066 0.100016
8.04577 4.46241 4.90027 0.060989 -0.124333 0.299817
8.91476 4.23327 2.47245 0.973630 0.189592 -0.786231
6.58234 3.18520 2.95956 0.576690 0.105995 0.917600
5.41192 0.61862 6.10970 -0.356242 0.260393 -0.181159
6.33637 0.39787 8.60415 0.029156 -0.002705 0.081953
8.71247 1.77558 11.35152 0.186434 -0.627272 0.459443
5.45737 2.67342 7.83106 -0.328609 -1.656461 -1.473972
7.93903 3.93363 12.48808 0.450989 -0.158737 0.301697
8.93789 3.97811 9.90564 -0.638306 0.007293 0.052150
6.51983 2.93997 10.34281 0.101572 0.142347 0.096846
7.76149 1.46409 13.87818 1.481592 -0.240476 -0.290846
5.39984 0.71280 13.27700 -0.661963 0.079418 -0.584398
6.25184 5.20938 1.34905 0.109444 0.824856 0.105826
8.88432 6.79331 4.18910 0.419672 0.207199 -0.293534
5.63898 7.67980 0.47639 0.289093 -0.459152 -0.277730
8.20308 9.11710 5.01545 -0.130825 -0.223246 -0.178996
8.95304 8.89477 2.44534 -0.695561 -0.363179 0.122837
7.81664 6.39004 6.64501 0.009158 -0.530705 -0.202482
5.43805 5.28204 6.01720 0.000329 0.102921 -0.251456
6.53219 4.84896 8.56582 -0.046753 -1.290113 0.324350
8.01939 9.20904 12.11879 0.302282 0.546348 0.167950
8.92391 9.25332 9.51152 0.819454 0.252213 -0.629908
6.57187 8.06479 9.99960 0.557527 1.174149 0.327853
7.83570 6.33273 13.89567 -0.458462 -0.212672 0.461648
5.43087 5.45800 13.31006 -0.231223 0.187411 -0.297330
6.28853 10.05904 1.34288 -0.144282 -0.083897 0.115265
8.60390 11.41634 4.02557 0.020110 0.353892 -0.314238
5.65747 12.46264 0.47115 0.130755 -0.315003 -0.531417
8.73584 13.51403 2.17399 0.588315 -0.502180 -0.227733
6.41593 12.62832 2.93557 -0.210362 -0.145534 0.190830
7.91511 11.37526 6.60080 -0.501405 -0.174454 0.735228
6.39545 10.25719 8.61562 0.609888 1.532620 -0.622977
8.75443 11.53889 11.32463 -0.230367 0.524893 -0.797332
5.61503 12.49151 7.72009 -0.259933 0.617194 0.330758
8.03940 13.81500 12.21863 0.214386 0.146480 -0.034941
8.90618 13.65055 9.72531 0.363295 0.149373 -1.099771
6.53770 12.71054 10.24158 -0.215342 -0.025436 0.207778
7.88080 11.24482 13.82536 -0.589422 -0.000678 0.861777
5.48086 10.36551 13.24108 -0.238434 0.211067 -0.659164
11.01993 0.54554 1.39489 -0.301716 0.180105 -0.581250
13.45296 1.99592 4.05798 -0.115398 0.342819 -0.054892
12.79452 4.44908 4.91102 0.165961 -0.556815 -0.047913
13.70659 4.14440 2.44166 0.031631 -0.317102 -0.316485
11.32286 3.28324 2.96762 -0.687327 0.284865 -0.446706
10.28437 0.79652 6.12055 0.487772 0.533018 0.137022
11.04495 0.53871 8.64042 -0.284716 -0.122376 0.008273
13.56568 2.00870 11.36012 0.643505 -1.398887 0.774813
10.39521 2.96759 7.85935 -0.097236 -0.776730 -0.616671
12.81267 4.25482 12.22411 0.127964 0.284446 0.383419
13.69783 3.91171 9.60800 0.290453 0.074096 -0.300357
11.31113 3.13864 10.29129 0.835433 0.313550 0.507505
12.66154 1.72850 13.90208 -0.642995 -0.128905 0.479395
10.20873 0.69729 13.27103 2.131433 0.097012 0.891486
11.10895 5.44834 1.36754 -0.048597 -0.315790 0.435683
13.47081 6.80269 4.19684 -0.319615 0.830526 -0.465609
10.42803 7.74964 0.42610 0.284299 -0.142880 -0.052470
12.66268 9.17206 4.95640 -0.180617 0.514926 0.169317
11.26740 7.95204 2.94684 0.434191 0.170328 0.394906
12.57898 6.46328 6.69859 -0.007960 -0.338030 0.344834
10.22615 5.57543 6.20473 -0.841946 -0.334863 -1.178020
11.01181 5.33696 8.69301 -0.095045 -0.082199 0.181957
10.40962 7.72529 7.75467 0.105622 0.173043 0.086871
12.82302 8.93380 12.29849 0.033927 -0.916563 -0.737268
13.67488 8.81619 9.55976 -0.387273 -0.062498 0.075370
11.31576 8.11408 10.20061 -1.635658 0.395953 -0.472175
12.64908 6.43972 13.80122 0.058400 -0.252687 -0.108600
10.22822 5.63823 13.20782 0.248633 -0.102494 0.227739
11.06196 10.09545 1.21446 -0.030246 0.031891 0.586295
13.50453 11.61083 4.15267 0.064060 0.237893 -0.154269
10.58556 12.51876 0.30906 -0.257314 1.122121 0.605961
12.83917 14.01446 4.93131 0.075360 0.072787 -0.139001
13.68941 13.67412 2.40485 -0.667698 -0.478934 0.076506
12.56841 11.35893 6.58405 0.811871 -0.242022 -0.195595
10.21801 10.43788 6.08120 0.525457 0.347914 -0.251006
11.14956 10.15588 8.54300 0.664645 1.110219 -0.876817
10.42561 12.52695 7.73368 -0.194910 0.642764 0.278921
12.69881 14.15745 12.19729 -0.218970 0.461754 0.103495
13.69061 13.92735 9.61336 0.106510 0.002785 -0.367404
11.31526 12.84037 10.22732 -0.773851 0.317241 -0.315955
12.71818 11.18556 13.66139 -0.120827 -0.419052 0.014961
10.28311 10.34775 13.16273 -0.465841 0.308980 -0.442596
4.02552 1.72664 3.87145 -0.247216 0.102921 -0.058126
4.12224 6.60314 11.09516 -0.204970 0.249301 -0.246394
0.70488 10.10535 6.01178 -0.400853 0.626793 -0.557731
7.90493 2.00927 6.70134 -0.362444 0.186182 0.630946
6.44167 7.67417 3.11104 0.585230 0.759630 0.633375
7.88665 13.90338 4.94779 -0.220762 0.388219 0.461942
5.61058 10.19985 5.87011 0.098055 -0.019521 -0.404051
10.25919 3.11383 0.25417 0.250321 -0.742116 -0.321527
12.76171 2.00885 6.72372 -0.489383 -0.507506 0.617410
13.61637 9.15064 2.36406 0.585106 -0.522280 -0.528922
13.61176 6.51831 11.04726 -0.227771 0.586176 -0.459928
11.12268 12.52725 3.02707 0.517517 0.776712 0.862350
8.95516 7.25793 10.79518 0.926139 -0.904023 -0.290745
5.05143 8.40705 7.67450 -0.465691 0.005666 -0.126930
14.07638 10.63422 11.18659 0.658666 0.061089 -0.153081
3.72881 1.07056 3.05156 -0.321652 -0.037261 -0.101918
3.90523 5.96634 10.23619 -0.359033 -0.157406 -0.112944
0.66471 9.11746 6.43831 -0.405454 -0.604288 0.354031
7.79398 3.02749 6.31300 -0.442277 0.005730 -0.014216
6.47586 6.67662 2.69722 0.484497 -0.539541 -0.295505
7.53137 0.27534 4.21317 0.631404 0.103896 -0.344486
5.73111 9.17126 6.21281 -0.312958 0.029953 0.039603
10.57083 3.73347 13.79548 0.403941 0.058912 -0.071512
12.72775 3.01249 6.31625 -0.439802 0.415321 -0.160941
13.62373 10.16258 2.75845 0.484572 0.354479 0.216859
13.23700 5.89086 10.23956 -0.265138 -0.210539 -0.020495
11.12662 11.51383 2.66262 0.462346 -0.644593 -0.238498
5.07053 1.91788 3.63839 0.374147 0.234129 0.213732
5.17921 6.83126 10.92555 0.186656 0.235229 0.277040
1.40622 9.90798 5.19668 -0.249165 0.388870 -0.345959
8.58048 2.19437 7.54434 -0.280334 -0.266078 0.227877
5.74105 7.48933 3.92837 0.202982 0.384006 0.387489
8.89633 13.50036 5.10528 0.803913 0.365425 -0.500092
6.27467 10.12578 5.00726 -0.247789 0.750292 -0.418264
9.22015 2.89482 0.02350 -0.453702 -0.147853 0.265589
13.45963 2.14446 7.54095 0.073465 -0.268703 0.450455
12.93927 9.28344 1.52207 0.144591 -0.369729 -0.392426
0.26385 6.69564 10.73803 0.263349 0.131174 0.248184
10.42720 12.41133 3.86138 0.207436 0.400532 0.262144
8.47171 5.79588 11.47428 -0.187135 0.143331 -0.386328
13.56623 12.27087 11.29031 -0.138490 -0.428414 0.080001
5.58676 6.74076 7.88938 -0.160372 0.769050 0.296755
-----------------------------------------------------------------------------------
total drift: -0.027357 -0.198005 -0.007754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1775.9995268537 eV
energy without entropy= -1776.0111226648 energy(sigma->0) = -1776.00339212
d Force = 0.1468433E+01[-0.368E-02, 0.294E+01] d Energy = 0.1447244E+01 0.212E-01
d Force = 0.8448199E+02[ 0.790E+02, 0.900E+02] d Ewald = 0.8446105E+02 0.209E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.2518391E-02 (-0.1763125E+03)
number of electron 1158.0000209 magnetization
augmentation part 78.7378158 magnetization
free energy = -0.177600204986E+04 energy without entropy= -0.177601382075E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.3480926E+01 (-0.4400817E+01)
number of electron 1158.0000204 magnetization
augmentation part 79.0801234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
0.8787
free energy = -0.177948297599E+04 energy without entropy= -0.177949462997E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.5021895E+00 (-0.1203880E+00)
number of electron 1158.0000204 magnetization
augmentation part 78.8630017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
1.0586 1.6000
free energy = -0.177898078652E+04 energy without entropy= -0.177899240741E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.2267861E+00 (-0.7541929E-01)
number of electron 1158.0000204 magnetization
augmentation part 78.7789079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
1.9033 1.0532 0.8893
free energy = -0.177875400038E+04 energy without entropy= -0.177876559825E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.4181871E-02 (-0.2844995E-01)
number of electron 1158.0000204 magnetization
augmentation part 78.7881922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1610
2.0525 1.0014 1.0014 0.5887
free energy = -0.177875818225E+04 energy without entropy= -0.177876977861E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.3661924E-02 (-0.5105040E-02)
number of electron 1158.0000204 magnetization
augmentation part 78.7875852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.2198 1.1546 1.0501 0.8694 0.8694
free energy = -0.177875452032E+04 energy without entropy= -0.177876611645E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) : 0.4711656E-02 (-0.3306439E-03)
number of electron 1158.0000204 magnetization
augmentation part 78.7938454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
2.6822 1.7521 1.1628 0.8774 0.8955 0.8955
free energy = -0.177874980867E+04 energy without entropy= -0.177876140465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 1701
total energy-change (2. order) : 0.3395795E-02 (-0.5784260E-03)
number of electron 1158.0000204 magnetization
augmentation part 78.7956758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
2.9095 1.9536 1.5207 0.9200 0.9200 0.8994 0.8994
free energy = -0.177874641287E+04 energy without entropy= -0.177875800876E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.4905165E-03 (-0.5537616E-03)
number of electron 1158.0000204 magnetization
augmentation part 78.7919542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
2.8946 1.8083 1.6104 0.9127 0.9127 0.9120 0.9120 0.5957
free energy = -0.177874592235E+04 energy without entropy= -0.177875751821E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.1976868E-03 (-0.2323557E-03)
number of electron 1158.0000204 magnetization
augmentation part 78.7946501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
2.9508 2.0473 1.4819 0.9389 0.9389 0.8864 0.8864 0.6060 0.6060
free energy = -0.177874612004E+04 energy without entropy= -0.177875771590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.5398698E-04 (-0.6431762E-05)
number of electron 1158.0000204 magnetization
augmentation part 78.7943929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
3.3968 2.1010 2.1010 1.0525 1.0525 1.0699 1.0699 0.8894 0.8898 0.8898
free energy = -0.177874606605E+04 energy without entropy= -0.177875766191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.5504911E-04 (-0.5209231E-04)
number of electron 1158.0000204 magnetization
augmentation part 78.7947351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
4.3038 2.5522 1.8336 0.9465 0.9465 1.3985 0.8639 0.8639 0.9572 0.9572
0.7615
free energy = -0.177874601101E+04 energy without entropy= -0.177875760686E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.9634838E-05 (-0.8491704E-05)
number of electron 1158.0000204 magnetization
augmentation part 78.7947351 magnetization
free energy = -0.177874600137E+04 energy without entropy= -0.177875759722E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -87.0278 2 -86.1712 3 -86.8384 4 -86.3691 5 -87.0996
6 -87.1049 7 -87.4747 8 -87.2655 9 -86.8939 10 -87.4439
11 -86.3329 12 -87.1193 13 -87.4888 14 -86.7331 15 -87.1823
16 -86.8420 17 -86.9424 18 -86.7247 19 -86.9413 20 -86.8820
21 -86.6331 22 -86.9972 23 -87.3289 24 -87.0684 25 -87.2783
26 -86.4119 27 -87.2023 28 -87.0233 29 -85.9349 30 -86.6855
31 -86.9652 32 -87.3494 33 -87.0865 34 -87.0787 35 -86.6675
36 -86.6100 37 -86.7590 38 -86.2780 39 -87.9767 40 -87.4922
41 -87.0885 42 -87.1397 43 -87.0046 44 -87.0007 45 -86.6326
46 -87.2521 47 -86.7150 48 -86.9784 49 -85.9743 50 -86.5135
51 -86.1502 52 -86.8785 53 -86.5057 54 -86.6898 55 -87.2423
56 -87.1886 57 -87.0128 58 -87.2610 59 -87.1024 60 -86.3477
61 -87.2797 62 -86.5997 63 -86.9468 64 -86.8171 65 -87.2429
66 -86.1878 67 -86.3829 68 -86.2696 69 -86.6496 70 -87.6935
71 -86.7450 72 -86.2466 73 -72.9174 74 -72.9261 75 -72.8837
76 -72.8221 77 -72.7324 78 -72.7326 79 -72.7802 80 -73.0338
81 -73.0631 82 -73.2124 83 -73.0939 84 -73.0565 85 -73.3759
86 -73.1628 87 -72.7992 88 -72.5783 89 -73.0415 90 -72.6221
91 -72.8466 92 -72.8987 93 -72.8284 94 -73.3528 95 -73.2774
96 -73.3549 97 -73.2663 98 -72.9321 99 -73.3162 100 -73.2667
101 -72.9547 102 -72.8244 103 -72.5863 104 -72.8698 105 -72.9235
106 -72.5422 107 -72.9288 108 -72.7649 109 -72.8997 110 -72.8538
111 -72.9067 112 -72.9276 113 -72.9478 114 -72.8374 115 -73.1040
116 -72.9106 117 -73.0629 118 -73.0296 119 -72.6421 120 -73.2534
121 -72.8884 122 -72.6990 123 -73.1275 124 -72.2721 125 -72.2771
126 -72.7578 127 -72.1617 128 -72.8644 129 -73.1026 130 -72.9871
131 -72.9235 132 -73.1347 133 -73.0033 134 -72.6659 135 -72.8459
136 -72.9008 137 -72.9612 138 -73.3356 139 -73.1296 140 -73.2557
141 -73.1062 142 -72.7516 143 -73.9271 144 -73.1448 145 -73.0099
146 -72.9797 147 -73.0521 148 -72.9021 149 -72.7574 150 -73.0547
151 -72.7964 152 -73.3309 153 -73.0012 154 -72.6717 155 -72.9440
156 -72.6819 157 -72.7341 158 -73.0929 159 -72.8331 160 -72.3495
161 -72.6777 162 -72.8831 163 -72.7744 164 -72.6919 165 -72.8279
166 -72.6552 167 -72.6964 168 -72.7662 169 -72.8778 170 -73.4056
171 -73.2219 172 -72.3629 173 -72.2473 174 -72.4507 175 -72.8593
176 -72.9211 177 -72.3539 178 -72.7014 179 -73.1399 180 -73.0626
181 -73.2167 182 -72.9891 183 -73.2553 184 -72.7236 185 -72.9149
186 -73.0118 187 -72.8243 188 -73.0623 189 -72.3118 190 -72.6370
191 -72.6225 192 -72.6468 193 -72.6803 194 -72.8273 195 -72.5208
196 -72.5901 197 -72.7422 198 -72.9629 199 -72.9463 200 -73.3025
201 -73.2174 202 -49.8234 203 -50.4583 204 -49.9216 205 -49.6760
206 -50.1966 207 -50.3073 208 -50.2326 209 -49.6421 210 -50.0288
211 -49.9243 212 -50.2188 213 -49.8519 214 -77.6391 215 -78.0436
216 -77.5305 217 -33.9958 218 -34.5459 219 -34.1451 220 -33.9240
221 -34.2902 222 -35.9562 223 -34.4496 224 -33.9230 225 -34.1779
226 -34.0196 227 -34.4263 228 -33.9332 229 -34.0375 230 -34.5781
231 -34.3326 232 -34.0331 233 -34.5517 234 -35.9266 235 -34.6254
236 -33.8374 237 -34.3919 238 -34.3867 239 -34.3562 240 -34.2762
241 -32.4108 242 -32.6257 243 -32.9506
E-fermi : 2.5435 XC(G=0): -8.9125 alpha+bet : -9.7764
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3260 2.00000
2 -22.0078 2.00000
3 -21.8744 2.00000
4 -18.7513 2.00000
5 -18.6165 2.00000
6 -18.5732 2.00000
7 -18.5047 2.00000
8 -18.4638 2.00000
9 -18.4346 2.00000
10 -18.3820 2.00000
11 -18.3491 2.00000
12 -18.3269 2.00000
13 -18.2984 2.00000
14 -18.2924 2.00000
15 -18.2715 2.00000
16 -18.2374 2.00000
17 -18.2038 2.00000
18 -18.1802 2.00000
19 -18.1329 2.00000
20 -18.1280 2.00000
21 -18.1014 2.00000
22 -18.0947 2.00000
23 -18.0292 2.00000
24 -18.0247 2.00000
25 -17.9778 2.00000
26 -17.9606 2.00000
27 -17.9563 2.00000
28 -17.9255 2.00000
29 -17.8817 2.00000
30 -17.8534 2.00000
31 -17.8343 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
18.825 26.267 0.003 0.001 0.005 0.006 0.002 0.009
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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 1550.30810 1550.30810 1550.30810
Ewald -14082.31228-14352.17635-13234.79491 382.19465 236.70780 -239.32374
Hartree 8702.19260 8967.32547 8898.60077 162.14284 84.12745 -128.48093
E(xc) -5319.05943 -5316.34717 -5316.53220 0.97669 0.14706 -0.43368
Local -11446.00686-11502.64244-12419.48409 -512.54749 -301.16997 361.71099
n-local -1054.24713 -1123.75356 -1055.53592 -2.00257 7.32387 -1.26623
augment 582.19915 590.53025 575.23426 -0.76961 -1.54013 1.01161
Kinetic 21088.28844 21208.18940 20942.55731 -30.35297 -35.67180 15.26450
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 21.3625945 21.4337229 -59.6466697 -0.3584502 -10.0757189 8.4825242
in kB 11.5103339 11.5486584 -32.1380946 -0.1931358 -5.4288766 4.5704507
external PRESSURE = -3.0263674 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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-.115E+02 0.648E+01 0.344E+02 0.146E+02 -.729E+01 -.385E+02 -.357E+01 0.112E+01 0.385E+01 -.567E-03 0.168E-03 0.312E-03
-.123E+02 -.327E+01 -.285E+02 0.151E+02 0.401E+01 0.323E+02 -.340E+01 -.983E+00 -.389E+01 -.286E-03 -.256E-04 0.509E-04
0.135E+02 0.736E+01 -.356E+02 -.166E+02 -.813E+01 0.396E+02 0.357E+01 0.111E+01 -.381E+01 0.333E-03 -.412E-04 -.523E-03
-.392E+02 0.109E+02 -.118E+02 0.437E+02 -.123E+02 0.121E+02 -.425E+01 0.208E+01 -.100E+01 0.206E-03 -.127E-03 -.206E-04
-.142E+02 0.109E+01 0.399E+02 0.171E+02 -.927E+00 -.443E+02 -.329E+01 0.367E+00 0.426E+01 -.962E-04 -.834E-04 -.192E-03
0.337E+02 -.569E+00 -.410E+01 -.378E+02 -.795E-01 0.353E+01 0.488E+01 0.935E+00 0.101E+01 0.223E-03 0.803E-04 0.371E-04
-.127E+02 -.221E+01 -.286E+02 0.157E+02 0.273E+01 0.324E+02 -.359E+01 -.821E+00 -.382E+01 0.148E-03 0.192E-03 0.223E-03
0.129E+02 -.417E+01 0.324E+02 -.160E+02 0.469E+01 -.365E+02 0.351E+01 -.826E+00 0.400E+01 0.216E-03 0.152E-04 0.114E-03
-.378E+02 0.734E+01 0.395E+01 0.417E+02 -.691E+01 -.474E+01 -.476E+01 -.653E+00 0.128E+01 0.218E-03 0.279E-03 -.399E-04
0.133E+02 -.314E+01 -.356E+02 -.162E+02 0.268E+01 0.395E+02 0.348E+01 0.763E+00 -.386E+01 0.417E-05 -.178E-03 0.242E-03
0.140E+02 0.510E+01 0.166E+02 -.146E+02 -.443E+01 -.191E+02 0.185E+00 -.104E+01 0.342E+01 0.111E-03 0.308E-03 0.740E-04
-.416E+01 -.371E+01 -.841E+01 0.564E+01 0.167E+01 0.926E+01 -.204E+01 0.265E+01 -.114E+01 0.234E-03 -.361E-03 -.885E-04
0.559E+01 0.621E+01 -.144E+02 -.696E+01 -.463E+01 0.156E+02 0.204E+01 -.236E+01 -.148E+01 -.133E-03 -.612E-04 -.323E-05
-----------------------------------------------------------------------------------------------
-.171E+02 -.296E+02 0.201E+02 -.143E-11 0.364E-12 0.380E-12 0.172E+02 0.295E+02 -.201E+02 0.198E-02 -.195E-02 0.122E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51806 1.45205 0.09824 -1.646956 -0.562136 -0.274946
3.89071 0.82651 5.44552 0.820127 -0.520738 -0.735951
0.84641 3.85714 1.83804 0.409665 0.594902 0.013044
3.22844 3.34659 3.62468 0.157533 -0.120832 -0.633793
1.55040 1.43912 7.21976 0.198601 0.109515 -1.285207
3.86140 0.91351 12.66349 -0.570762 -0.066940 -0.084216
0.90159 3.81747 9.04373 0.184221 -0.384087 0.001774
3.22585 3.28948 10.90080 1.767563 0.142992 -0.181575
1.54915 6.22738 0.03856 -0.914638 -0.127698 0.834531
3.89241 5.63603 5.48870 -0.717840 0.113297 -0.832759
0.92982 8.66755 1.81162 0.530293 -0.290805 -0.597136
3.24128 8.08991 3.64240 0.021426 0.147983 -0.310580
1.52028 6.22629 7.29556 -0.733178 -0.166993 -0.035638
3.92459 5.66673 12.61987 -0.238460 0.103441 0.688227
0.87365 8.71181 9.05396 -0.102276 -0.293486 0.425136
3.27844 8.20107 10.86589 0.282015 1.181021 0.483068
1.61072 11.01992 0.10065 -0.393638 0.027250 0.261541
3.86728 10.50364 5.42508 -0.592897 -0.157553 -0.574506
0.82279 13.41937 1.81273 0.038512 -0.114409 0.535582
3.16103 12.84768 3.64570 0.264454 1.312162 -0.076919
1.53213 11.08109 7.27031 -0.325435 -0.381102 0.148542
3.92810 10.55697 12.62919 0.266243 0.782682 0.390443
0.83696 13.51216 9.04916 0.283237 -0.057725 -0.172864
3.21724 12.94016 10.86390 1.132047 0.267123 -0.403186
6.22345 1.37240 0.08544 0.738977 -0.657713 -0.111802
8.78829 1.09322 5.46570 -0.988408 0.922302 -0.000983
5.61315 3.80719 1.82139 0.651266 0.260106 0.779854
8.09466 3.46735 3.59336 1.372842 0.338128 0.329648
6.27196 1.35999 7.27682 -0.656278 -0.757786 0.088887
8.66996 0.83070 12.67977 1.872389 1.116597 1.528811
5.68562 3.60702 9.12593 -0.649818 -2.896479 -0.488317
8.03297 3.20963 11.02657 0.297967 -0.524579 0.048096
6.27390 6.21164 0.05028 -0.619362 -0.058168 0.795257
8.76680 5.82257 5.47559 -0.422314 -0.304011 -1.277705
5.61545 8.60968 1.83521 0.565271 -0.050387 -0.765424
8.13634 8.15573 3.67561 1.262600 0.007807 0.431165
6.37728 5.78861 7.25629 -1.748343 0.597112 0.150374
8.60245 5.41299 12.81766 0.514565 0.763701 -1.595759
5.54659 9.02105 9.06571 0.784649 -0.844899 -0.088574
8.03568 8.52442 10.59574 3.821722 1.232267 0.670167
6.32212 11.01489 0.05239 -0.490052 0.130809 -0.555359
8.70997 10.60417 5.42934 -0.012143 0.069579 0.468587
5.56443 13.34409 1.79946 -0.236417 -0.171929 -0.208205
7.93908 12.84542 3.48410 0.770495 0.009514 0.328937
6.37266 11.13805 7.19498 -0.070559 0.884731 0.074687
8.73067 10.60776 12.63579 -1.083554 -0.193055 -0.443084
5.63686 13.38402 9.06936 1.318467 0.559618 -0.050744
8.05198 12.93188 10.86943 -0.059011 1.089187 -0.815623
11.06036 1.48216 0.03455 0.048346 -0.410220 -0.000611
13.52978 1.06057 5.40994 -0.649900 -0.001852 -0.581783
10.44093 4.01438 1.81465 0.535772 -0.095285 -0.659535
12.83089 3.44514 3.59298 0.123311 0.550805 0.033374
11.10410 1.54954 7.33033 -1.221288 -0.302713 0.643077
13.49583 1.05919 12.69864 -0.810251 1.270325 1.510218
10.41525 3.88453 9.19108 0.232673 -0.519323 -0.278106
12.85648 3.37016 10.85796 1.441086 -1.106537 1.282807
11.12025 6.32880 0.00382 -1.130282 -0.861356 0.680631
13.46425 5.84702 5.48672 -1.297565 -0.152693 -0.714573
10.42758 8.65770 1.77966 0.513959 0.053565 -0.051189
12.76809 8.21680 3.63812 0.025609 0.421262 0.302077
11.06926 6.26880 7.35635 -0.826633 0.202356 -0.053690
13.50787 5.68988 12.63485 -0.018333 -0.089809 0.280165
10.45595 8.77158 9.01371 0.099750 1.536770 -0.924625
12.84337 8.14335 10.79387 -0.687463 0.789197 -1.006267
11.16523 11.05607 14.26936 -0.818556 0.528131 1.020064
13.42272 10.56567 5.43270 -1.189223 0.401311 -1.115657
10.33334 13.43150 1.69598 1.155186 0.347904 -0.225373
12.81930 13.01732 3.65048 0.507306 -0.700638 -0.204934
11.10314 11.12601 7.22665 -0.588241 0.711872 0.280578
13.64649 10.23405 12.66862 -0.033750 0.942677 0.554408
10.41898 13.47975 9.06915 -0.375272 0.313120 -1.287880
12.79425 13.32543 10.80156 0.592577 -1.179215 0.342449
1.48036 0.46202 1.38378 0.033677 0.006616 0.138870
0.88740 2.87935 0.54017 0.116025 -0.214257 -0.092269
3.20277 4.23932 4.96875 0.276025 1.051215 0.892893
4.14365 4.06420 2.44460 0.140826 0.071651 -0.271001
1.71146 3.23421 3.06469 -0.130935 -0.013791 -0.057572
3.04459 1.56092 6.58671 -1.336520 0.382102 1.152383
0.64598 0.79624 5.98751 0.679816 0.310426 0.297208
1.51866 0.53899 8.54604 -0.104778 -0.876902 0.581353
3.84667 1.85637 11.34720 -0.280580 0.400490 -0.226672
1.01263 2.91439 7.69335 0.123747 -0.109331 -0.034509
3.24556 4.24418 12.22064 -0.086663 -0.314040 -0.129594
4.19591 3.90262 9.68711 -0.559087 0.172219 0.781963
1.76850 3.18161 10.27026 -0.796449 0.106360 -0.257748
2.98695 1.58052 13.87293 0.772837 0.013279 -0.186999
0.60088 0.78210 13.26662 0.384617 0.215167 0.384928
1.51023 5.27532 1.37379 0.008848 -0.040012 -0.205181
3.83605 6.65581 4.16447 0.102604 -0.337425 0.557625
0.94212 7.67575 0.50471 0.239179 -0.466890 -0.364797
3.23269 9.03234 4.96537 -0.002772 0.595548 0.309396
4.12229 8.78896 2.42801 -0.658888 -0.282060 0.308287
1.75184 7.92723 3.01230 0.284772 -0.038240 0.576548
3.02141 6.34844 6.70606 0.443102 -0.520498 -0.332226
0.55545 5.62854 6.09913 0.734488 0.218016 0.383204
1.48558 5.27304 8.62706 -0.082911 0.099602 -0.032206
0.92836 7.65706 7.79615 0.380266 0.003858 -0.048136
3.34583 9.11634 12.22780 -0.365729 -0.768133 -0.051202
4.13299 9.09424 9.77907 0.049471 0.414375 0.338499
1.77347 8.08991 10.29331 -0.520221 0.118181 -0.293802
3.03729 6.36329 13.81234 0.075581 0.026620 -0.202232
0.62122 5.52614 13.26843 -0.048519 0.174657 -0.091263
1.69617 10.04125 1.38109 0.480285 0.263026 0.177862
3.72031 11.42115 4.07065 0.239745 -0.840224 0.320617
0.89787 12.43272 0.52099 0.129038 -0.427363 -0.223619
3.20054 13.78386 5.00090 0.116781 -0.397227 -0.314284
4.05046 13.46458 2.37890 -0.077658 -0.393921 0.313159
1.66711 12.75671 3.04966 -0.204225 0.154065 -0.061651
3.05039 11.22319 6.66760 0.403743 -0.321371 0.172211
1.47069 10.14039 8.62823 0.393521 0.129299 -0.076960
3.86934 11.52203 11.31346 -0.227891 -0.146507 -0.024269
0.86877 12.48706 7.75797 -0.009531 0.566604 0.379564
3.25075 13.87284 12.18571 -0.100731 0.210599 0.363728
4.16727 13.58833 9.67456 -0.939361 -0.252924 0.444782
1.72738 12.83127 10.26479 -0.757069 0.354597 -0.411800
3.07397 11.25377 13.83993 0.052710 -0.044089 -0.099033
0.73427 10.23967 13.34868 -0.701242 -0.176901 0.130470
6.12923 0.43913 1.43253 0.011689 0.283680 -0.218559
8.79768 2.06917 4.09361 -0.106875 0.076864 -0.080664
5.64695 2.80845 0.55142 -0.039211 0.064551 -0.277574
8.05851 4.45053 4.91021 0.204455 0.164459 -0.024797
8.97252 4.23807 2.43557 -1.118534 -0.364242 0.853904
6.61523 3.20802 3.01413 -0.709768 0.117793 -0.503590
5.37774 0.64084 6.10050 0.125809 0.024407 -0.136197
6.33216 0.40803 8.60970 -0.000355 -0.575631 0.187291
8.71404 1.74542 11.36299 -0.428821 1.525873 -0.880836
5.42294 2.62250 7.80288 -0.498822 1.675628 1.586572
7.96988 3.93787 12.53542 -0.073891 -1.362638 -0.333514
8.94983 3.97829 9.87020 -0.550692 -0.206359 0.709777
6.54417 2.94971 10.37021 0.531610 0.533870 0.234917
7.77411 1.44397 13.90691 -1.035693 -0.067587 0.517057
5.34946 0.73516 13.24353 0.429887 0.173941 0.185827
6.23776 5.23290 1.37079 0.009566 0.233998 -0.201772
8.91574 6.80491 4.18196 0.033662 -0.188996 0.527200
5.65960 7.66528 0.47067 0.177048 -0.284058 -0.100276
8.21324 9.10801 5.01366 -0.191843 0.380434 0.164025
8.95972 8.85479 2.42434 -0.449103 -0.168858 -0.020557
7.77283 6.33437 6.66202 0.011595 0.120366 0.136270
5.40918 5.28757 5.96777 0.325525 0.285438 0.563500
6.53970 4.80422 8.55210 0.926342 0.940011 -0.826435
8.02432 9.20965 12.09662 0.149929 -0.006110 -0.649801
8.96281 9.30980 9.44117 -0.644972 -0.831899 0.799428
6.63299 8.12880 10.05170 -3.331970 0.237300 -1.808921
7.80502 6.28960 13.91911 -0.312174 0.241460 0.490379
5.39655 5.48100 13.28721 -0.003334 -0.067219 -0.369239
6.25978 10.03681 1.34245 -0.155348 -0.199155 0.313815
8.59884 11.42975 4.01209 -0.113194 0.056668 0.096224
5.67158 12.45939 0.44402 0.099660 -0.309597 -0.091170
8.76721 13.46372 2.15828 -0.760368 -0.309497 0.380852
6.44472 12.63024 2.95506 -0.517736 -0.199971 -0.033173
7.88913 11.35716 6.66153 0.596283 -0.447216 -0.475578
6.41202 10.29775 8.62213 -0.324319 -0.634438 0.176145
8.73336 11.54764 11.30102 0.086559 -0.437466 0.427647
5.62532 12.48622 7.72181 -0.007887 -0.353163 -0.463354
8.05630 13.84569 12.23336 -0.888072 -2.194834 -0.925007
8.92174 13.64455 9.65683 -0.428808 -0.403896 0.490527
6.54981 12.72532 10.27348 0.152285 0.112846 0.176971
7.84136 11.22388 13.87354 0.230408 -0.416901 -0.144534
5.45291 10.39453 13.18923 -0.165304 0.107452 -0.175820
10.99556 0.53538 1.37044 -0.640079 -0.607137 0.396670
13.43703 2.02310 4.05788 0.227440 -0.361618 0.279067
12.82945 4.43482 4.91408 0.340403 0.358511 0.178157
13.73075 4.11312 2.40915 0.202800 -0.174401 -0.249836
11.34002 3.31626 2.97589 0.277503 -0.188381 0.515132
10.26161 0.84381 6.09109 0.715470 0.180567 -0.023097
11.01862 0.55180 8.62750 -0.007871 -0.147613 -0.093823
13.58534 1.97865 11.37282 -0.363177 1.212074 -0.742370
10.38755 2.94461 7.86266 -0.094841 0.001892 0.021864
12.82322 4.25948 12.23611 0.102765 -0.043271 -0.251776
13.74133 3.90024 9.58308 0.256334 0.130253 -0.190926
11.36928 3.17713 10.32588 -0.692462 0.315430 -0.393526
12.61080 1.72382 13.96066 0.728849 -0.708038 -0.985977
10.21930 0.69283 13.24943 -1.134670 -0.146737 -0.718492
11.10135 5.44062 1.40141 0.251667 0.748752 -0.650118
13.43848 6.84465 4.19467 0.145040 -0.320344 0.331475
10.44846 7.74967 0.43127 0.180010 -0.205222 -0.245991
12.64396 9.18986 4.95384 -0.122324 0.337664 0.068618
11.29941 7.96977 2.98156 -0.359875 0.107897 -0.192152
12.54861 6.42033 6.73291 0.521792 -0.191216 -0.030513
10.19883 5.57663 6.15325 0.304419 -0.009296 0.289847
10.99466 5.32872 8.69323 0.066043 -0.049082 0.252436
10.42818 7.72587 7.76039 0.167646 -0.521745 -0.103989
12.82657 8.88868 12.28469 0.283382 0.147503 -0.224749
13.70209 8.81938 9.52635 -0.128161 -0.258773 0.390172
11.29137 8.13976 10.22533 1.092512 -0.068905 0.994216
12.62248 6.41081 13.81041 -0.047973 0.090978 -0.060398
10.18617 5.63344 13.20141 0.185800 0.125362 0.413112
11.04851 10.09033 1.23231 -0.099171 -0.022787 -0.016829
13.51245 11.60766 4.15777 0.167835 -0.006135 0.165392
10.60399 12.53771 0.32672 0.103830 -0.720402 -0.259639
12.86572 14.02697 4.91265 0.129373 0.658873 0.531522
13.69487 13.62552 2.38879 0.114417 -0.238478 -0.213726
12.56800 11.32518 6.59573 0.280719 0.094999 0.237254
10.20550 10.47319 6.04471 -0.426514 0.123687 -0.745890
11.16379 10.17992 8.51516 0.085260 -1.285039 0.595386
10.42543 12.53487 7.72889 0.354217 -0.053644 0.040429
12.68793 14.16818 12.17834 -0.464903 -0.251264 -0.106305
13.71321 13.92837 9.57351 0.540204 -0.161972 -0.439462
11.32784 12.88130 10.24566 0.788557 -0.018003 0.663084
12.67342 11.16846 13.68934 1.097930 -0.871920 -1.145093
10.24501 10.38149 13.12019 -0.081812 -0.048875 -0.245749
4.00320 1.74509 3.87888 0.876578 -0.432843 -0.817879
4.09560 6.62356 11.09755 0.923200 -0.320875 -1.158785
0.65699 10.13620 5.97910 1.193776 -1.290491 0.680133
7.86031 1.99692 6.73522 0.571321 1.071277 0.066817
6.49406 7.71446 3.14701 -0.634945 -1.206734 -0.246627
7.89164 13.92833 4.97893 0.161281 -0.355676 -0.251905
5.59186 10.22109 5.83377 0.508909 -1.008143 0.252438
10.28039 3.08261 0.26078 -0.867967 0.239986 -0.589519
12.71706 1.98087 6.76774 1.172874 0.968049 -0.450133
13.66395 9.11452 2.32989 -0.569116 1.007266 0.413324
13.58977 6.55022 11.04492 0.945389 -0.802051 -1.189762
11.16724 12.56400 3.06703 -0.437027 -0.916065 -0.043457
8.97036 7.22565 10.78058 -0.116766 1.205023 -0.936455
4.99995 8.38556 7.65443 -0.092441 0.776331 0.823807
14.13787 10.64576 11.17526 0.225138 -0.580248 0.361125
3.69756 1.06660 3.04336 0.008195 0.532555 0.472314
3.87438 5.95446 10.22942 -0.082408 0.402314 0.426021
0.63481 9.10752 6.45412 -0.313358 0.840800 -0.475101
7.75774 3.03359 6.30955 -0.314507 -0.740294 0.409283
6.51150 6.67229 2.68533 0.448436 0.885646 0.504194
7.57328 0.28396 4.18698 0.690304 -0.111259 -0.171608
5.70901 9.17041 6.21995 -0.307127 0.865722 -0.625464
10.60869 3.73416 13.79527 0.024776 -0.592209 0.529789
12.69384 3.01602 6.30972 -0.359428 -0.739322 0.478241
13.66073 10.16081 2.76803 0.437101 -0.763172 -0.403018
13.20691 5.87448 10.23511 0.165784 0.572674 0.524298
11.16136 11.50225 2.65191 0.431687 0.996246 0.551421
5.08970 1.93983 3.65928 -0.678544 -0.197556 0.404711
5.18957 6.85122 10.95083 -0.712543 -0.134041 0.335186
1.38532 9.94339 5.17605 -0.523859 0.311177 -0.206667
8.56862 2.17247 7.57072 -0.646439 -0.248406 -0.054665
5.76229 7.52493 3.95013 0.491376 0.337537 0.172223
8.94366 13.53445 5.07155 0.251386 0.614720 -0.666363
6.26100 10.18603 4.96454 -0.425191 0.530034 -0.169632
9.19435 2.87330 0.04642 0.736471 0.286952 0.437668
13.46226 2.11944 7.57187 -0.598376 -0.303425 -0.019141
12.95555 9.24988 1.50183 0.405597 -0.304997 -0.177982
0.29443 6.71221 10.75642 -0.904401 -0.215937 0.490048
10.43940 12.44637 3.88709 0.541618 0.301275 0.078401
8.45687 5.81351 11.42181 -0.371479 -0.377341 0.882369
13.57109 12.21497 11.31054 -0.564630 0.614616 -0.293979
5.57069 6.80949 7.92282 0.662183 -0.787002 -0.273701
-----------------------------------------------------------------------------------
total drift: 0.119968 -0.078585 0.018461
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1778.7460013707 eV
energy without entropy= -1778.7575972199 energy(sigma->0) = -1778.74986665
d Force = 0.2746571E+01[-0.267E+01, 0.816E+01] d Energy = 0.2746475E+01 0.967E-04
d Force =-0.8868849E+02[-0.987E+02,-0.786E+02] d Ewald =-0.8876413E+02 0.756E-01
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--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -2.746475 1 .order -2.746571 -8.159125 2.665983
(g-gl).g = 0.101E+02 g.g = 0.104E+02 gl.gl = 0.152E+02
g(Force) = 0.104E+02 g(Stress)= 0.000E+00 ortho = 0.120E-01
gamma = 0.66768
trial = 0.78148
opt step = 0.58902 (harmonic = 0.58902) maximal distance =0.05180520
next E = -1779.074384 (d E = -3.07486)
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----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.1821040E+00 (-0.1071066E+02)
number of electron 1158.0000208 magnetization
augmentation part 78.8143376 magnetization
free energy = -0.177892811502E+04 energy without entropy= -0.177893971083E+04
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----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.1881398E+00 (-0.2428792E+00)
number of electron 1158.0000209 magnetization
augmentation part 78.8366416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
0.9110
free energy = -0.177911625478E+04 energy without entropy= -0.177912785059E+04
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----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.2926807E-01 (-0.6197677E-02)
number of electron 1158.0000209 magnetization
augmentation part 78.8193265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
1.0500 1.7936
free energy = -0.177908698671E+04 energy without entropy= -0.177909858252E+04
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----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.1304453E-01 (-0.4229786E-02)
number of electron 1158.0000209 magnetization
augmentation part 78.8064895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
2.0419 1.0349 0.9275
free energy = -0.177907394218E+04 energy without entropy= -0.177908553799E+04
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----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.8857710E-03 (-0.1878159E-02)
number of electron 1158.0000209 magnetization
augmentation part 78.8086532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.1540 1.0299 1.0299 0.4943
free energy = -0.177907482795E+04 energy without entropy= -0.177908642377E+04
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----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.2553476E-03 (-0.2130383E-03)
number of electron 1158.0000209 magnetization
augmentation part 78.8096501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
2.2558 1.1217 1.1217 0.8221 0.8221
free energy = -0.177907457260E+04 energy without entropy= -0.177908616842E+04
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----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) : 0.2908790E-03 (-0.1680728E-04)
number of electron 1158.0000209 magnetization
augmentation part 78.8105882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.6904 1.7927 1.2248 0.8400 0.8736 0.8736
free energy = -0.177907428172E+04 energy without entropy= -0.177908587754E+04
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----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) : 0.2215971E-03 (-0.3914026E-04)
number of electron 1158.0000209 magnetization
augmentation part 78.8109529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
2.8885 1.8310 1.8310 0.9111 0.9111 0.8918 0.8918
free energy = -0.177907406013E+04 energy without entropy= -0.177908565594E+04
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----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.2366214E-04 (-0.3281292E-04)
number of electron 1158.0000209 magnetization
augmentation part 78.8104168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
2.8943 1.8166 1.8166 0.9123 0.9123 0.9079 0.9079 0.7194
free energy = -0.177907403646E+04 energy without entropy= -0.177908563228E+04
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----------------------------------------- Iteration 11( 10) ---------------------------------------