./Stage_1/0.005_-e5 OUTCAR.out output for 746: MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 23:48:32
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT amorphous(poly(oxydiphenylene_pyrome
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.935 0.445 0.881- 122 1.23 111 1.39 2 1.48
2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.48
3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.49
4 0.948 0.600 0.806- 123 1.22 111 1.40 3 1.49
5 0.097 0.661 0.915- 146 1.09 6 1.39 3 1.39
6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48
7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.48
8 0.084 0.464 0.001- 147 1.09 2 1.39 7 1.39
9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.48
10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48
11 0.272 0.673 0.231- 12 1.39 16 1.41 112 1.42
12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.40
13 0.347 0.802 0.330- 149 1.09 12 1.40 14 1.40
14 0.284 0.777 0.408- 121 1.37 13 1.40 15 1.40
15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40
16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.41
17 0.331 0.911 0.521- 121 1.39 22 1.39 18 1.39
18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.39
19 0.478 0.002 0.566- 153 1.09 18 1.39 20 1.40
20 0.418 0.077 0.605- 19 1.40 21 1.40 113 1.42
21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.40
22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39
23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49
24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49
25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48
26 0.420 0.256 0.651- 128 1.22 113 1.41 25 1.48
27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39
28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49
29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48
30 0.606 0.290 0.846- 157 1.09 24 1.39 29 1.39
31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48
32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49
33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.42
34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40
35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39
36 0.833 0.782 0.939- 37 1.39 35 1.39 126 1.40
37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39
38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40
39 0.934 0.889 0.032- 126 1.39 40 1.40 44 1.40
40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40
41 0.057 0.928 0.156- 163 1.09 40 1.40 42 1.40
42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43
43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40
44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40
45 0.932 0.914 0.393- 132 1.22 115 1.41 46 1.47
46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47
47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51
48 0.050 0.040 0.377- 133 1.22 115 1.42 47 1.51
49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40
50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52
51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.48
52 0.875 0.957 0.570- 167 1.09 51 1.39 46 1.39
53 0.851 0.023 0.747- 134 1.23 116 1.39 51 1.48
54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.52 84 1.58
55 0.885 0.109 0.907- 60 1.40 56 1.41 116 1.43
56 0.785 0.110 0.937- 168 1.09 57 1.40 55 1.41
57 0.758 0.143 0.031- 169 1.09 58 1.39 56 1.40
58 0.830 0.178 0.097- 131 1.39 57 1.39 59 1.40
59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40
60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.40
61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40
62 0.656 0.299 0.168- 172 1.09 61 1.40 63 1.40
63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40
64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.44
65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40
66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40
67 0.402 0.399 0.401- 137 1.21 117 1.43 68 1.51
68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.51
69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48
70 0.534 0.511 0.395- 138 1.23 117 1.40 69 1.48
71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.39
72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.48
73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 73 1.40 68 1.40
75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49
76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.48
77 0.227 0.801 0.744- 78 1.40 82 1.40 118 1.43
78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40
79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40
80 0.129 0.979 0.790- 79 1.40 81 1.40 136 1.40
81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.40
82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.40
83 0.111 0.271 0.747- 135 1.23 88 1.46 84 1.52
84 0.007 0.228 0.758- 182 1.11 85 1.50 83 1.52 54 1.58
85 0.933 0.267 0.684- 183 1.09 86 1.35 84 1.50
86 0.963 0.320 0.604- 85 1.35 119 1.42 87 1.45
87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45
88 0.138 0.311 0.650- 185 1.09 87 1.35 83 1.46
89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.46
90 0.807 0.519 0.521- 96 1.39 91 1.41 89 1.46
91 0.855 0.498 0.431- 93 1.39 90 1.41 92 1.48
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.48
93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.39
94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.48
95 0.751 0.669 0.457- 96 1.38 94 1.40 97 1.47
96 0.756 0.607 0.539- 187 1.09 95 1.38 90 1.39
97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.47
98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.48
99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.41
100 0.581 0.860 0.223- 188 1.09 101 1.39 99 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.40
102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40
103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40
105 0.414 0.128 0.144- 141 1.38 106 1.40 110 1.40
106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40
107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40
108 0.318 0.189 0.972- 197 1.09 109 1.40 107 1.40
109 0.406 0.135 0.966- 194 1.09 110 1.39 108 1.40
110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40
111 0.895 0.511 0.813- 196 1.02 1 1.39 4 1.40
112 0.252 0.630 0.136- 9 1.42 10 1.42 11 1.42
113 0.459 0.160 0.656- 26 1.41 23 1.42 20 1.42
114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.42
115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43
116 0.912 0.078 0.809- 53 1.39 55 1.43 54 1.49
117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.44
118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43
119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44
120 0.691 0.785 0.346- 97 1.40 99 1.41 98 1.42
121 0.281 0.824 0.499- 14 1.37 17 1.39
122 0.904 0.362 0.899- 1 1.23
123 0.930 0.667 0.748- 4 1.22
124 0.230 0.463 0.181- 9 1.22
125 0.247 0.779 0.045- 10 1.22
126 0.910 0.852 0.938- 39 1.39 36 1.40
127 0.576 0.078 0.756- 23 1.22
128 0.356 0.284 0.592- 26 1.22
129 0.725 0.426 0.986- 31 1.22
130 0.481 0.625 0.846- 32 1.22
131 0.812 0.206 0.194- 61 1.38 58 1.39
132 0.887 0.838 0.375- 45 1.22
133 0.112 0.094 0.340- 48 1.22
134 0.768 0.988 0.765- 53 1.23
135 0.167 0.276 0.819- 83 1.23
136 0.092 0.075 0.805- 80 1.40 54 1.43
137 0.350 0.329 0.380- 67 1.21
138 0.607 0.553 0.362- 70 1.23
139 0.151 0.601 0.679- 75 1.23
140 0.441 0.787 0.697- 76 1.22
141 0.460 0.107 0.234- 102 1.37 105 1.38
142 0.781 0.421 0.669- 89 1.23
143 0.969 0.364 0.387- 92 1.22
144 0.652 0.808 0.515- 97 1.23
145 0.760 0.719 0.202- 98 1.22
146 0.100 0.736 0.885- 5 1.09
147 0.077 0.391 0.035- 8 1.09
148 0.388 0.769 0.179- 12 1.09
149 0.400 0.863 0.337- 13 1.09
150 0.165 0.684 0.460- 15 1.09
151 0.154 0.589 0.301- 16 1.09
152 0.482 0.859 0.497- 18 1.09
153 0.558 0.007 0.572- 19 1.09
154 0.268 0.128 0.631- 21 1.09
155 0.192 0.976 0.556- 22 1.09
156 0.399 0.460 0.719- 27 1.09
157 0.664 0.245 0.880- 30 1.09
158 0.764 0.571 0.058- 34 1.08
159 0.893 0.700 0.063- 35 1.09
160 0.753 0.853 0.820- 37 1.09
161 0.624 0.723 0.812- 38 1.09
162 0.093 0.879 0.008- 40 1.09
163 0.134 0.931 0.180- 41 1.09
164 0.822 0.970 0.241- 43 1.09
165 0.781 0.911 0.073- 44 1.09
166 0.110 0.136 0.565- 49 1.09
167 0.811 0.907 0.572- 52 1.09
168 0.728 0.083 0.886- 56 1.09
169 0.680 0.140 0.053- 57 1.09
170 0.986 0.199 0.122- 59 1.09
171 0.036 0.138 0.957- 60 1.09
172 0.666 0.302 0.088- 62 1.09
173 0.524 0.389 0.165- 63 1.09
174 0.631 0.307 0.455- 65 1.09
175 0.772 0.215 0.377- 66 1.09
176 0.539 0.676 0.536- 71 1.09
177 0.234 0.457 0.532- 74 1.09
178 0.083 0.753 0.689- 78 1.09
179 0.997 0.901 0.738- 79 1.08
180 0.267 0.024 0.857- 81 1.09
181 0.353 0.867 0.819- 82 1.09
182 0.982 0.250 0.833- 84 1.11
183 0.854 0.254 0.699- 85 1.09
184 0.088 0.372 0.514- 87 1.09
185 0.216 0.327 0.637- 88 1.09
186 0.878 0.541 0.276- 93 1.09
187 0.723 0.625 0.610- 96 1.09
188 0.579 0.790 0.182- 100 1.09
189 0.473 0.931 0.128- 101 1.09
190 0.583 0.106 0.372- 103 1.09
191 0.690 0.965 0.425- 104 1.09
192 0.297 0.201 0.226- 106 1.09
193 0.210 0.256 0.071- 107 1.09
194 0.437 0.114 0.895- 109 1.09
195 0.525 0.064 0.046- 110 1.09
196 0.837 0.492 0.768- 111 1.02
197 0.279 0.214 0.906- 108 1.09
LATTYP: Found a base centered orthorhombic cell.
ALAT = 19.0028758280
B/A-ratio = 1.0050125316
C/A-ratio = 0.7088789787
Lattice vectors:
A1 = ( -0.0336768500, 0.0000000000, 13.4707392100)
A2 = ( 13.4707392100, 0.0000000000, -0.0336768500)
A3 = ( 0.0000000000, 13.4707392100, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2444.3960
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
position of ions in fractional coordinates (direct lattice)
0.935426460 0.444795140 0.880960490
0.022036870 0.496575890 0.925340940
0.028542860 0.591183580 0.882433970
0.948328450 0.599819850 0.805937660
0.097069380 0.661163530 0.914935660
0.157325370 0.630232680 0.992739680
0.151845360 0.534906930 0.034217540
0.084451040 0.464255390 0.000978570
0.215108740 0.532448060 0.124475840
0.223812880 0.691737430 0.055218590
0.271685970 0.673033510 0.230871560
0.340969930 0.749103620 0.241371820
0.347233470 0.801948250 0.330284710
0.283817050 0.777092650 0.408136830
0.214897440 0.699871260 0.398212490
0.208834750 0.647897320 0.309917220
0.331490950 0.910864640 0.520869890
0.434536350 0.918442680 0.523156840
0.477730300 0.002320700 0.565666040
0.417599170 0.077117060 0.604737870
0.314204110 0.070052990 0.599137800
0.271551920 0.986757350 0.556918650
0.533121080 0.153082990 0.730598330
0.541851940 0.254727540 0.773099330
0.470511740 0.315118370 0.727933620
0.419636200 0.256014000 0.650693990
0.455252220 0.413861080 0.754217210
0.520143370 0.449693480 0.825895670
0.592962030 0.389860920 0.869206250
0.605661530 0.290092370 0.846109620
0.656305150 0.453229350 0.932602040
0.534420060 0.553069180 0.861918790
0.687520410 0.635695720 0.932002740
0.762112120 0.631264910 0.004184600
0.835648790 0.703459810 0.006317950
0.833323840 0.781765930 0.938857450
0.756356930 0.789559010 0.870066680
0.683557630 0.716431050 0.866186570
0.933937150 0.888808300 0.031519630
0.033375140 0.898642470 0.059351840
0.057020940 0.928143340 0.156172610
0.980513640 0.950305520 0.222417110
0.881464760 0.948422180 0.190530810
0.857782740 0.916651540 0.096085380
0.932201430 0.914439720 0.392747500
0.936152090 0.967462640 0.487786810
0.014336000 0.035820470 0.482939480
0.050096570 0.039765550 0.377137250
0.045452160 0.087109250 0.567119580
0.988501910 0.071776040 0.652470790
0.902156980 0.015011310 0.650673530
0.875011130 0.956927880 0.569834230
0.850639500 0.022802360 0.746822100
0.003510000 0.110848800 0.757432520
0.885209120 0.109437590 0.906994820
0.785034370 0.110389420 0.936549010
0.757991490 0.143339370 0.030832660
0.830145720 0.177816650 0.096703120
0.929972490 0.175442980 0.068831550
0.957610730 0.140618670 0.975568750
0.726628660 0.251280160 0.227429310
0.656273040 0.299112900 0.167857490
0.577054570 0.349685460 0.211799250
0.567448910 0.352800280 0.314738240
0.637535150 0.303747830 0.374061260
0.716296740 0.252893790 0.331048310
0.401591180 0.399244680 0.401313690
0.381199510 0.483938740 0.471708690
0.463583390 0.547298180 0.470987030
0.533557470 0.511040730 0.394574650
0.474534670 0.627435680 0.535406640
0.395167570 0.642854790 0.599234970
0.309495970 0.584580320 0.596334200
0.300118950 0.502699170 0.533400870
0.235112990 0.630962330 0.663842460
0.380515290 0.724459790 0.671656510
0.227372240 0.800995040 0.743619090
0.126127000 0.812432800 0.723466420
0.076437970 0.899223730 0.749562870
0.128666130 0.979394810 0.789663980
0.227396570 0.964801400 0.818404180
0.276219410 0.875951970 0.797374260
0.110743330 0.270685840 0.746540900
0.006848910 0.227747360 0.757740310
0.932943180 0.266816050 0.684360540
0.962543830 0.319792250 0.604314120
0.067145250 0.336461030 0.583786000
0.138067220 0.310945680 0.650132350
0.822348440 0.435887880 0.588615100
0.806982130 0.519445200 0.520653700
0.854909440 0.498235380 0.430677610
0.913401180 0.405890930 0.444636400
0.845707560 0.559531320 0.347925080
0.789406910 0.644653360 0.363890510
0.750590570 0.669320160 0.456816900
0.756338740 0.607261510 0.538592610
0.692991430 0.761977060 0.447551200
0.749844410 0.717647930 0.291225950
0.639647880 0.868236890 0.307784470
0.580671790 0.859886300 0.222766680
0.521643110 0.939345970 0.192277480
0.521867490 0.027413900 0.247821150
0.584202880 0.036775300 0.330375030
0.643165780 0.958099600 0.360015030
0.414425320 0.128402490 0.144293630
0.326175740 0.182404700 0.152097330
0.278570280 0.212933160 0.065570710
0.317623900 0.189304730 0.972349680
0.405563970 0.134969420 0.966376350
0.455426110 0.105013980 0.051990130
0.895383400 0.511091910 0.812960570
0.252251870 0.630319570 0.136282530
0.459248280 0.159535150 0.655722400
0.623753030 0.552495530 0.917665810
0.993923450 0.966204920 0.326245590
0.911808160 0.078195710 0.809400920
0.498858600 0.418067770 0.363492960
0.279716910 0.717623140 0.703840910
0.894298140 0.373909040 0.544583290
0.691179660 0.785234870 0.346394050
0.280895110 0.823681900 0.498724040
0.903856320 0.361523930 0.899213650
0.930229890 0.667135860 0.747768070
0.230064100 0.463255750 0.181150670
0.246684830 0.778826880 0.044915340
0.909766460 0.851875570 0.938355940
0.576435440 0.077755880 0.755840240
0.356082620 0.283958350 0.592120360
0.724528030 0.426394910 0.985842800
0.481414460 0.625021150 0.846397230
0.811824810 0.205604990 0.194177230
0.886928000 0.837737030 0.374858130
0.111566840 0.094479960 0.339787860
0.768334860 0.988341980 0.765453690
0.167303870 0.276142410 0.818582190
0.091566990 0.075127890 0.804754270
0.349691070 0.328786900 0.379966300
0.607390240 0.552513920 0.361787880
0.150540700 0.601268700 0.679498110
0.440902760 0.786730420 0.696960290
0.460335110 0.106959590 0.233621940
0.781218920 0.420577610 0.668682600
0.969249210 0.364177920 0.387004470
0.651719120 0.807844540 0.514726350
0.760326950 0.719033330 0.201564200
0.100198120 0.735980160 0.884711290
0.077361050 0.391016900 0.034632100
0.388166380 0.769238430 0.179012880
0.399735750 0.862967100 0.337351400
0.164562970 0.683717240 0.459501430
0.153899070 0.589151130 0.301317750
0.482300720 0.858624000 0.497452090
0.558189460 0.006542720 0.572069430
0.267888700 0.128127370 0.630739600
0.191575650 0.976131640 0.556387250
0.398608730 0.459749790 0.719272960
0.663502030 0.244950290 0.880256660
0.763802180 0.571151240 0.057726400
0.893239600 0.700128360 0.062958620
0.753049690 0.852623370 0.819690590
0.623907990 0.723104980 0.811996790
0.092547830 0.879436420 0.007624790
0.134382850 0.930625780 0.179849120
0.822258040 0.970069250 0.241233740
0.780609860 0.911442280 0.072558010
0.109553160 0.136289380 0.564820430
0.810952380 0.907335760 0.572150930
0.728127050 0.082784630 0.886285790
0.680237480 0.140436120 0.052855400
0.986289760 0.199109020 0.121996670
0.036113280 0.137858710 0.956585530
0.665992690 0.301958100 0.087833480
0.523818380 0.389416170 0.165449260
0.630889070 0.307303990 0.454807200
0.771884250 0.215431780 0.376513710
0.539407070 0.675759580 0.536016010
0.233698930 0.456811990 0.532070360
0.083457010 0.752968770 0.689494000
0.997065350 0.900882520 0.737673220
0.266624260 0.024349220 0.856680240
0.353409830 0.867175770 0.819042520
0.982073180 0.249930000 0.832661710
0.854476090 0.254399060 0.699423210
0.087517010 0.371953690 0.513942920
0.216214720 0.326991120 0.636903460
0.878043410 0.541056160 0.276070660
0.722834710 0.625468730 0.609963470
0.579165000 0.790215960 0.181687480
0.472976030 0.930832920 0.128280920
0.583092930 0.106244420 0.371513230
0.689997870 0.965137500 0.425440940
0.297294360 0.200712320 0.225500240
0.210241730 0.256036790 0.071272400
0.436647100 0.114410140 0.894527590
0.524948360 0.064130360 0.046266290
0.837135350 0.492384710 0.767742270
0.279173730 0.213553560 0.905582140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.074235440 0.000000000 0.000185589 1.000000000 0.000000000 0.000000000
0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000
0.000185589 0.000000000 0.074235440 0.000000000 0.000000000 1.000000000
Length of vectors
0.074235672 0.074234976 0.074235672
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 197
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 2682 max aug-charges IRDMAX= 2020
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 110 10 25 52
NGX,Y,Z is equivalent to a cutoff of 8.64, 8.64, 8.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.28 a.u.
SYSTEM = MT amorphous(poly(oxydiphenylene_pyrome
POSCAR = MT amorphous(poly(oxydiphenylene_pyrome
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.97 21.97 21.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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= -0.415E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 692.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.41 83.73
Fermi-wavevector in a.u.,A,eV,Ry = 1.074945 2.031352 15.721631 1.155507
Thomas-Fermi vector in A = 2.210788
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 102
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.93542646 0.44479514 0.88096049
0.02203687 0.49657589 0.92534094
0.02854286 0.59118358 0.88243397
0.94832845 0.59981985 0.80593766
0.09706938 0.66116353 0.91493566
0.15732537 0.63023268 0.99273968
0.15184536 0.53490693 0.03421754
0.08445104 0.46425539 0.00097857
0.21510874 0.53244806 0.12447584
0.22381288 0.69173743 0.05521859
0.27168597 0.67303351 0.23087156
0.34096993 0.74910362 0.24137182
0.34723347 0.80194825 0.33028471
0.28381705 0.77709265 0.40813683
0.21489744 0.69987126 0.39821249
0.20883475 0.64789732 0.30991722
0.33149095 0.91086464 0.52086989
0.43453635 0.91844268 0.52315684
0.47773030 0.00232070 0.56566604
0.41759917 0.07711706 0.60473787
0.31420411 0.07005299 0.59913780
0.27155192 0.98675735 0.55691865
0.53312108 0.15308299 0.73059833
0.54185194 0.25472754 0.77309933
0.47051174 0.31511837 0.72793362
0.41963620 0.25601400 0.65069399
0.45525222 0.41386108 0.75421721
0.52014337 0.44969348 0.82589567
0.59296203 0.38986092 0.86920625
0.60566153 0.29009237 0.84610962
0.65630515 0.45322935 0.93260204
0.53442006 0.55306918 0.86191879
0.68752041 0.63569572 0.93200274
0.76211212 0.63126491 0.00418460
0.83564879 0.70345981 0.00631795
0.83332384 0.78176593 0.93885745
0.75635693 0.78955901 0.87006668
0.68355763 0.71643105 0.86618657
0.93393715 0.88880830 0.03151963
0.03337514 0.89864247 0.05935184
0.05702094 0.92814334 0.15617261
0.98051364 0.95030552 0.22241711
0.88146476 0.94842218 0.19053081
0.85778274 0.91665154 0.09608538
0.93220143 0.91443972 0.39274750
0.93615209 0.96746264 0.48778681
0.01433600 0.03582047 0.48293948
0.05009657 0.03976555 0.37713725
0.04545216 0.08710925 0.56711958
0.98850191 0.07177604 0.65247079
0.90215698 0.01501131 0.65067353
0.87501113 0.95692788 0.56983423
0.85063950 0.02280236 0.74682210
0.00351000 0.11084880 0.75743252
0.88520912 0.10943759 0.90699482
0.78503437 0.11038942 0.93654901
0.75799149 0.14333937 0.03083266
0.83014572 0.17781665 0.09670312
0.92997249 0.17544298 0.06883155
0.95761073 0.14061867 0.97556875
0.72662866 0.25128016 0.22742931
0.65627304 0.29911290 0.16785749
0.57705457 0.34968546 0.21179925
0.56744891 0.35280028 0.31473824
0.63753515 0.30374783 0.37406126
0.71629674 0.25289379 0.33104831
0.40159118 0.39924468 0.40131369
0.38119951 0.48393874 0.47170869
0.46358339 0.54729818 0.47098703
0.53355747 0.51104073 0.39457465
0.47453467 0.62743568 0.53540664
0.39516757 0.64285479 0.59923497
0.30949597 0.58458032 0.59633420
0.30011895 0.50269917 0.53340087
0.23511299 0.63096233 0.66384246
0.38051529 0.72445979 0.67165651
0.22737224 0.80099504 0.74361909
0.12612700 0.81243280 0.72346642
0.07643797 0.89922373 0.74956287
0.12866613 0.97939481 0.78966398
0.22739657 0.96480140 0.81840418
0.27621941 0.87595197 0.79737426
0.11074333 0.27068584 0.74654090
0.00684891 0.22774736 0.75774031
0.93294318 0.26681605 0.68436054
0.96254383 0.31979225 0.60431412
0.06714525 0.33646103 0.58378600
0.13806722 0.31094568 0.65013235
0.82234844 0.43588788 0.58861510
0.80698213 0.51944520 0.52065370
0.85490944 0.49823538 0.43067761
0.91340118 0.40589093 0.44463640
0.84570756 0.55953132 0.34792508
0.78940691 0.64465336 0.36389051
0.75059057 0.66932016 0.45681690
0.75633874 0.60726151 0.53859261
0.69299143 0.76197706 0.44755120
0.74984441 0.71764793 0.29122595
0.63964788 0.86823689 0.30778447
0.58067179 0.85988630 0.22276668
0.52164311 0.93934597 0.19227748
0.52186749 0.02741390 0.24782115
0.58420288 0.03677530 0.33037503
0.64316578 0.95809960 0.36001503
0.41442532 0.12840249 0.14429363
0.32617574 0.18240470 0.15209733
0.27857028 0.21293316 0.06557071
0.31762390 0.18930473 0.97234968
0.40556397 0.13496942 0.96637635
0.45542611 0.10501398 0.05199013
0.89538340 0.51109191 0.81296057
0.25225187 0.63031957 0.13628253
0.45924828 0.15953515 0.65572240
0.62375303 0.55249553 0.91766581
0.99392345 0.96620492 0.32624559
0.91180816 0.07819571 0.80940092
0.49885860 0.41806777 0.36349296
0.27971691 0.71762314 0.70384091
0.89429814 0.37390904 0.54458329
0.69117966 0.78523487 0.34639405
0.28089511 0.82368190 0.49872404
0.90385632 0.36152393 0.89921365
0.93022989 0.66713586 0.74776807
0.23006410 0.46325575 0.18115067
0.24668483 0.77882688 0.04491534
0.90976646 0.85187557 0.93835594
0.57643544 0.07775588 0.75584024
0.35608262 0.28395835 0.59212036
0.72452803 0.42639491 0.98584280
0.48141446 0.62502115 0.84639723
0.81182481 0.20560499 0.19417723
0.88692800 0.83773703 0.37485813
0.11156684 0.09447996 0.33978786
0.76833486 0.98834198 0.76545369
0.16730387 0.27614241 0.81858219
0.09156699 0.07512789 0.80475427
0.34969107 0.32878690 0.37996630
0.60739024 0.55251392 0.36178788
0.15054070 0.60126870 0.67949811
0.44090276 0.78673042 0.69696029
0.46033511 0.10695959 0.23362194
0.78121892 0.42057761 0.66868260
0.96924921 0.36417792 0.38700447
0.65171912 0.80784454 0.51472635
0.76032695 0.71903333 0.20156420
0.10019812 0.73598016 0.88471129
0.07736105 0.39101690 0.03463210
0.38816638 0.76923843 0.17901288
0.39973575 0.86296710 0.33735140
0.16456297 0.68371724 0.45950143
0.15389907 0.58915113 0.30131775
0.48230072 0.85862400 0.49745209
0.55818946 0.00654272 0.57206943
0.26788870 0.12812737 0.63073960
0.19157565 0.97613164 0.55638725
0.39860873 0.45974979 0.71927296
0.66350203 0.24495029 0.88025666
0.76380218 0.57115124 0.05772640
0.89323960 0.70012836 0.06295862
0.75304969 0.85262337 0.81969059
0.62390799 0.72310498 0.81199679
0.09254783 0.87943642 0.00762479
0.13438285 0.93062578 0.17984912
0.82225804 0.97006925 0.24123374
0.78060986 0.91144228 0.07255801
0.10955316 0.13628938 0.56482043
0.81095238 0.90733576 0.57215093
0.72812705 0.08278463 0.88628579
0.68023748 0.14043612 0.05285540
0.98628976 0.19910902 0.12199667
0.03611328 0.13785871 0.95658553
0.66599269 0.30195810 0.08783348
0.52381838 0.38941617 0.16544926
0.63088907 0.30730399 0.45480720
0.77188425 0.21543178 0.37651371
0.53940707 0.67575958 0.53601601
0.23369893 0.45681199 0.53207036
0.08345701 0.75296877 0.68949400
0.99706535 0.90088252 0.73767322
0.26662426 0.02434922 0.85668024
0.35340983 0.86717577 0.81904252
0.98207318 0.24993000 0.83266171
0.85447609 0.25439906 0.69942321
0.08751701 0.37195369 0.51394292
0.21621472 0.32699112 0.63690346
0.87804341 0.54105616 0.27607066
0.72283471 0.62546873 0.60996347
0.57916500 0.79021596 0.18168748
0.47297603 0.93083292 0.12828092
0.58309293 0.10624442 0.37151323
0.68999787 0.96513750 0.42544094
0.29729436 0.20071232 0.22550024
0.21024173 0.25603679 0.07127240
0.43664710 0.11441014 0.89452759
0.52494836 0.06413036 0.04626629
0.83713535 0.49238471 0.76774227
0.27917373 0.21355356 0.90558214
position of ions in cartesian coordinates (Angst):
12.57121792 5.99171933 11.83568680
0.26569036 6.68924431 12.46428435
0.35477583 7.96367983 11.88607665
12.74754379 8.08001677 10.82463932
1.27678415 8.90636149 12.32159068
2.08585669 8.48970007 13.36763911
2.04431691 7.20559176 0.45582188
1.13758498 6.25386329 0.01033802
2.89348178 7.17246896 1.66953739
3.01306535 9.31821452 0.73629791
3.65203582 9.06625889 3.10086105
4.58498836 10.09097951 3.23997405
4.66636857 10.80283574 4.43748546
3.80948070 10.46801243 5.48834673
2.88141683 9.42778322 5.35697953
2.80272142 8.72765583 4.16778115
4.44788688 12.27002002 7.00533888
5.83590757 12.37210182 7.03267554
6.41633043 0.03126154 7.60385125
5.60500385 1.03882380 8.13220271
4.21238455 0.94366556 8.06024765
3.63924983 13.29235093 7.49296088
7.15693079 2.06214104 9.82374573
7.27311062 3.43136826 10.39597159
6.31362643 4.24487738 9.78995860
5.63089649 3.44869783 8.75119702
6.10718427 5.57501468 10.14453188
6.97890212 6.05770359 11.10790839
7.95836474 5.25171478 11.68888162
8.13021421 3.90775866 11.37732526
8.80950842 6.10533438 12.54073658
7.17000655 7.45025069 11.59268566
9.23002123 8.56329126 12.53161233
10.26607269 8.50360498 0.03070412
11.25659415 9.47612365 0.05696544
11.19387036 10.53096497 12.61904014
10.15938585 10.63594351 11.69496962
9.17885613 9.65085584 11.64515332
12.57976230 11.97290482 0.39314065
0.44758902 12.10537836 0.79838919
0.76285481 12.50277688 2.10184022
13.20075323 12.80131783 2.96310227
11.86756543 12.77594785 2.53690590
11.55173174 12.34797384 1.26545368
12.54421586 12.31817899 5.25920554
12.59423354 13.03243692 6.53932225
0.17685264 0.48252821 6.50506900
0.66213704 0.53567135 5.07863045
0.59317539 1.17342599 7.63798928
13.29387828 0.96687632 8.75597422
12.13080877 0.20221344 8.73467163
11.76785652 12.89052591 7.64662069
11.43359225 0.30716464 10.03159889
0.02177435 1.49321528 10.20305774
11.89387647 1.47420523 12.18807963
10.54345325 1.48702709 12.58956999
10.20966734 1.93088727 0.38981196
11.17941984 2.39532172 1.27470582
12.52509886 2.36334663 0.89589332
12.86687033 1.89423743 13.10938290
9.78056608 3.38492950 3.03917036
8.83483006 4.02927187 2.23906326
7.76621889 4.71052164 2.83365908
7.63335689 4.75248057 4.22064686
8.57547254 4.09170780 5.01741151
9.63789792 3.40666629 4.43534283
5.39621507 5.37812097 5.39246773
5.11915352 6.51901256 6.34142715
6.22894959 7.37251105 6.32893142
7.17412550 6.88409640 5.29724367
6.37430198 8.45202242 7.19634239
5.30301893 8.65972923 8.05883001
4.14905684 7.87472904 8.02263964
4.02486085 6.77172942 7.17519695
3.14478965 8.49952900 8.93453079
5.10320296 9.75900890 9.03489513
3.03782940 10.78999529 10.00944165
1.67465985 10.94407037 9.74137991
1.00443304 12.11320836 10.09459175
1.70663449 13.19317207 10.63302447
3.03563862 12.99658805 11.01685128
3.69402658 11.79972055 10.73191851
1.46665337 3.64633836 10.05272829
0.06674157 3.06792529 10.20709146
12.54438717 3.59420943 9.18742377
12.94582552 4.30783800 8.10814247
0.88483608 4.53237879 7.86176772
1.83797310 4.18866816 8.75311367
11.05781867 5.87173196 7.90138640
10.85311184 6.99731082 6.98641360
11.50175825 6.71159887 5.77275511
12.28921514 5.46765087 5.95882051
11.38058897 7.53730049 4.65832725
10.62163993 8.68395729 4.87528942
10.09562567 9.01623732 6.12838380
10.17030382 8.18026143 7.22976948
9.32003471 10.26439426 6.00550773
10.09115092 9.66724811 3.89777643
8.60616457 11.69579272 4.12454300
7.81457617 11.58330410 2.98127665
7.02044300 12.65368459 2.57255249
7.02159502 0.36928550 3.32075923
7.85851865 0.49539048 4.43072176
8.65179432 12.90630985 4.82800878
5.57775605 1.72967646 1.92978532
4.38870617 2.45712614 2.03787890
3.75033938 2.86836707 0.87390456
4.24588305 2.55007465 13.08757239
5.43070196 1.81813786 13.00414567
6.13317549 1.41461594 0.68500817
12.03409832 6.88478583 10.92102613
3.39342959 8.49087055 1.82733137
6.16433115 2.14905640 8.81759941
8.37151030 7.44252320 12.34063077
13.37789667 13.01549450 4.36129705
12.25547186 1.05335402 10.87252188
6.70775281 5.63168190 4.87971888
3.74429040 9.66691417 9.47183736
12.02851717 5.03683117 7.30582233
9.29903549 10.57769415 4.64290716
3.76706932 11.09560407 6.70872182
12.14533009 4.86999458 12.08263354
12.50570178 8.98681319 10.04166145
3.09303291 6.24039740 2.43248560
3.32151440 10.49137379 0.59673526
12.22362585 11.47539364 12.60971009
7.73955717 1.04742918 10.16231423
4.77675536 3.82512888 7.96430721
9.72672806 5.74385463 13.25563144
6.45650465 8.41949691 11.38538383
10.92934102 2.76965120 2.58837112
11.93495175 11.28493706 5.01974717
1.49144482 1.27271490 4.57343643
10.32426046 13.31369706 10.28535194
2.22613953 3.71984239 11.02127294
1.20637345 1.01202821 10.83755121
4.69780114 4.42900259 5.10665044
8.16981165 7.44277093 4.85309519
2.00501115 8.09953385 9.14827210
5.91581467 10.59784032 9.37372209
6.19318656 1.44082474 3.13155759
10.50107721 5.66549130 8.98133993
13.04347025 4.90574579 5.18059503
8.76180394 10.88226312 6.91179658
10.23537801 9.68591047 2.68961336
1.31994845 9.91419680 11.91434071
1.04094423 5.26728669 0.46391471
5.22285949 10.36221028 2.39836360
5.37337511 11.62480475 4.53091089
2.20131029 9.21017663 6.18428197
2.06298680 7.93630123 4.05378999
6.48019460 11.56629998 6.68480500
7.49995915 0.08813527 7.68740004
3.58741749 1.72597039 8.48750701
2.56192825 13.14921476 7.48849588
5.34533140 6.19316952 9.67571458
8.90821854 3.29966148 11.83536325
10.28703593 7.69382940 0.75189483
12.03047746 9.43124655 0.81801766
10.11653139 11.48546706 11.01647783
8.37715633 9.74075861 10.91718574
1.24643090 11.84665867 0.09959484
1.80417957 12.53621718 2.41817500
11.06829963 13.06754988 3.22190574
10.51294832 12.27780126 0.95112155
1.45674068 1.83591870 7.60485931
10.90485978 12.22248340 7.67998565
9.77856229 1.11517016 11.91440372
9.16152169 1.89177835 0.68909305
13.28194368 2.68214568 1.61017019
0.45425779 1.85705873 12.88469803
8.96845589 4.06759882 1.16075337
7.05064898 5.24572367 2.21108328
8.48322566 4.13961191 6.10534283
10.38517164 2.90202533 5.04592337
7.24816064 9.10298107 7.20236635
3.13017889 6.15359519 7.15951082
1.10100763 10.14304593 9.28518329
13.40636479 12.13555349 9.90342555
3.56277558 0.32800199 11.53113703
4.73310888 11.68149865 11.02120646
13.20121027 3.36674185 11.18349561
11.48687020 3.42694339 9.39297160
1.16161084 5.01049116 6.92024375
2.89112320 4.40481210 8.57227898
11.81859660 7.28842643 3.68930613
9.71657622 8.42552615 8.19231604
7.79566201 10.64479312 2.42796021
6.36701666 12.53900751 1.71211048
7.84218140 1.43119087 4.98492110
9.28045385 13.00111556 5.70776700
3.99718065 2.70374332 3.02764299
2.82971129 3.44900483 0.95301163
5.85183434 1.54118916 12.03524298
7.06988435 0.86388336 0.60556252
11.25097684 6.63278602 10.31386382
3.73017936 2.87672431 12.18945915
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44251
maximum and minimum number of plane-waves per node : 44251 44251
maximum number of plane-waves: 44251
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 21
IXMIN= -21 IYMIN= -21 IZMIN= -21
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 226640. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25709. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 81844. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX =140 NGY =140 NGZ =140)
gives a total of 79507 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 692.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2568
Maximum index for augmentation-charges 456 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.132
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3934940E+04 (-0.2897727E+05)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -20336.96395779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.49130874
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03012213
eigenvalues EBANDS = -2532.22873607
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3934.94002564 eV
energy without entropy = 3934.90990352 energy(sigma->0) = 3934.92998493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4985393E+04 (-0.4790089E+04)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -20336.96395779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.49130874
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03172142
eigenvalues EBANDS = -7517.62373316
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1050.45337216 eV
energy without entropy = -1050.48509358 energy(sigma->0) = -1050.46394597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4760171E+03 (-0.4708359E+03)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -20336.96395779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.49130874
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06360962
eigenvalues EBANDS = -7993.67274697
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1526.47049777 eV
energy without entropy = -1526.53410739 energy(sigma->0) = -1526.49170098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1227573E+02 (-0.1221635E+02)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -20336.96395779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.49130874
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06402104
eigenvalues EBANDS = -8005.94889065
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.74623003 eV
energy without entropy = -1538.81025107 energy(sigma->0) = -1538.76757037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4003207E+00 (-0.3998251E+00)
number of electron 692.0000044 magnetization
augmentation part 33.0613584 magnetization
Broyden mixing:
rms(total) = 0.62742E+01 rms(broyden)= 0.62672E+01
rms(prec ) = 0.72579E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -20336.96395779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.49130874
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06403025
eigenvalues EBANDS = -8006.34922054
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1539.14655071 eV
energy without entropy = -1539.21058096 energy(sigma->0) = -1539.16789413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.9081252E+02 (-0.1735802E+02)
number of electron 692.0000049 magnetization
augmentation part 29.8643952 magnetization
Broyden mixing:
rms(total) = 0.34167E+01 rms(broyden)= 0.34151E+01
rms(prec ) = 0.37909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
1.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -21286.54147761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2515.62689801
PAW double counting = 36252.02867785 -36386.44513861
entropy T*S EENTRO = 0.05578155
eigenvalues EBANDS = -7008.64294826
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.33402713 eV
energy without entropy = -1448.38980868 energy(sigma->0) = -1448.35262098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1802267E+02 (-0.4855747E+01)
number of electron 692.0000045 magnetization
augmentation part 29.9790995 magnetization
Broyden mixing:
rms(total) = 0.15957E+01 rms(broyden)= 0.15953E+01
rms(prec ) = 0.17148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
0.9726 2.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -21820.86713570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2546.01605478
PAW double counting = 50591.17396039 -50729.12391202
entropy T*S EENTRO = 0.05331012
eigenvalues EBANDS = -6483.14781369
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.31135619 eV
energy without entropy = -1430.36466631 energy(sigma->0) = -1430.32912623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1800306E+01 (-0.1057206E+01)
number of electron 692.0000043 magnetization
augmentation part 29.6241253 magnetization
Broyden mixing:
rms(total) = 0.58409E+00 rms(broyden)= 0.58379E+00
rms(prec ) = 0.63038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
2.3696 0.9585 1.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22098.16170502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.92879323
PAW double counting = 61533.63732437 -61673.85495915
entropy T*S EENTRO = 0.05133537
eigenvalues EBANDS = -6219.69601928
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.51105054 eV
energy without entropy = -1428.56238592 energy(sigma->0) = -1428.52816234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.5064699E-01 (-0.1321157E+00)
number of electron 692.0000043 magnetization
augmentation part 29.4151809 magnetization
Broyden mixing:
rms(total) = 0.19842E+00 rms(broyden)= 0.19812E+00
rms(prec ) = 0.23449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
2.3654 1.6920 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22141.88060682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.36087539
PAW double counting = 65319.97386452 -65459.58094519
entropy T*S EENTRO = 0.05611993
eigenvalues EBANDS = -6179.97389131
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46040356 eV
energy without entropy = -1428.51652348 energy(sigma->0) = -1428.47911020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.3327925E-02 (-0.3479642E-01)
number of electron 692.0000043 magnetization
augmentation part 29.5078832 magnetization
Broyden mixing:
rms(total) = 0.71848E-01 rms(broyden)= 0.71704E-01
rms(prec ) = 0.99711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
2.3127 1.7519 0.9068 0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22137.62985791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.95654352
PAW double counting = 65856.87437486 -65995.86401028
entropy T*S EENTRO = 0.05164898
eigenvalues EBANDS = -6184.42995473
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.45707563 eV
energy without entropy = -1428.50872461 energy(sigma->0) = -1428.47429196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.6574504E-02 (-0.8764222E-02)
number of electron 692.0000044 magnetization
augmentation part 29.5328339 magnetization
Broyden mixing:
rms(total) = 0.40531E-01 rms(broyden)= 0.40446E-01
rms(prec ) = 0.63831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
2.2680 1.8260 1.2052 0.9092 0.9092 0.7795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22141.08271212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.99832585
PAW double counting = 65860.77429089 -65999.67787579
entropy T*S EENTRO = 0.05318264
eigenvalues EBANDS = -6181.11304153
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46365013 eV
energy without entropy = -1428.51683277 energy(sigma->0) = -1428.48137768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9953003E-03 (-0.1171754E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5214324 magnetization
Broyden mixing:
rms(total) = 0.23338E-01 rms(broyden)= 0.23316E-01
rms(prec ) = 0.40551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
2.2859 2.2859 1.2516 1.2516 0.9520 0.9520 0.6551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22147.20848261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.24965418
PAW double counting = 65839.37777798 -65978.27162269
entropy T*S EENTRO = 0.05158767
eigenvalues EBANDS = -6175.24773990
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46464543 eV
energy without entropy = -1428.51623310 energy(sigma->0) = -1428.48184132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.7924881E-03 (-0.6376621E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5184674 magnetization
Broyden mixing:
rms(total) = 0.11157E-01 rms(broyden)= 0.11144E-01
rms(prec ) = 0.20729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
2.5287 2.5287 1.5250 0.9708 0.9708 1.0858 1.0858 0.6390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22154.33024797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.50564355
PAW double counting = 65829.78665982 -65968.62903035
entropy T*S EENTRO = 0.05152450
eigenvalues EBANDS = -6168.43258244
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46385295 eV
energy without entropy = -1428.51537745 energy(sigma->0) = -1428.48102778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1628151E-02 (-0.3277132E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5173148 magnetization
Broyden mixing:
rms(total) = 0.67514E-02 rms(broyden)= 0.67421E-02
rms(prec ) = 0.10742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.9562 2.5508 1.6146 1.2013 1.2013 0.9748 0.9748 0.9776 0.6379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22158.48472671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.65194600
PAW double counting = 65801.12385674 -65939.96102759
entropy T*S EENTRO = 0.05094666
eigenvalues EBANDS = -6164.42739983
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46222480 eV
energy without entropy = -1428.51317145 energy(sigma->0) = -1428.47920702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.5364591E-03 (-0.1397268E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5173578 magnetization
Broyden mixing:
rms(total) = 0.41024E-02 rms(broyden)= 0.40950E-02
rms(prec ) = 0.62743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
3.4115 2.4299 1.7805 1.3607 1.0280 1.0280 1.0457 0.9650 0.9650 0.6398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22159.55095405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.67880566
PAW double counting = 65777.23654333 -65916.07569722
entropy T*S EENTRO = 0.05054968
eigenvalues EBANDS = -6163.38511566
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46168834 eV
energy without entropy = -1428.51223802 energy(sigma->0) = -1428.47853823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1682262E-03 (-0.2308396E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5165627 magnetization
Broyden mixing:
rms(total) = 0.24984E-02 rms(broyden)= 0.24960E-02
rms(prec ) = 0.40600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
3.7203 2.3600 2.1002 1.4307 1.1142 1.1142 0.9902 0.9902 0.9566 0.9566
0.6403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22160.09117323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.69518147
PAW double counting = 65775.78240662 -65914.62274515
entropy T*S EENTRO = 0.05034873
eigenvalues EBANDS = -6162.85971848
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46152011 eV
energy without entropy = -1428.51186884 energy(sigma->0) = -1428.47830302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.7680085E-04 (-0.3539747E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5164784 magnetization
Broyden mixing:
rms(total) = 0.12688E-02 rms(broyden)= 0.12672E-02
rms(prec ) = 0.24880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
4.0810 2.4916 2.4916 1.5122 1.5122 0.9724 0.9724 0.6408 0.9462 0.9462
1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22160.12749163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.68873894
PAW double counting = 65774.43509929 -65913.27628819
entropy T*S EENTRO = 0.05000651
eigenvalues EBANDS = -6162.81568816
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46144331 eV
energy without entropy = -1428.51144982 energy(sigma->0) = -1428.47811215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.3761065E-04 (-0.2400192E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5165493 magnetization
Broyden mixing:
rms(total) = 0.77021E-03 rms(broyden)= 0.76873E-03
rms(prec ) = 0.16259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
4.5476 2.7946 2.4384 1.7639 1.4152 1.1519 1.1519 0.6411 0.9630 0.9630
0.9594 0.9594 0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22160.05149845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.67846295
PAW double counting = 65774.87182542 -65913.71269085
entropy T*S EENTRO = 0.04965909
eigenvalues EBANDS = -6162.88134378
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46140570 eV
energy without entropy = -1428.51106479 energy(sigma->0) = -1428.47795873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1759624E-04 (-0.3867595E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5168125 magnetization
Broyden mixing:
rms(total) = 0.59663E-03 rms(broyden)= 0.59495E-03
rms(prec ) = 0.11842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
4.6737 2.9348 2.4642 1.7932 1.3824 1.2084 1.2084 0.9777 0.9777 0.6410
0.9571 0.9571 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22159.92885383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.66997812
PAW double counting = 65775.78487561 -65914.62506157
entropy T*S EENTRO = 0.04929923
eigenvalues EBANDS = -6162.99580559
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46138810 eV
energy without entropy = -1428.51068733 energy(sigma->0) = -1428.47782118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.7500537E-05 (-0.2430504E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5168125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835172
-Hartree energ DENC = -22159.93970853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.67088900
PAW double counting = 65777.51140233 -65916.35196913
entropy T*S EENTRO = 0.04907104
eigenvalues EBANDS = -6162.98524524
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46138060 eV
energy without entropy = -1428.51045164 energy(sigma->0) = -1428.47773762
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1233 2 -55.2061 3 -55.2264 4 -57.1492 5 -55.0702
6 -55.2732 7 -55.2885 8 -55.1731 9 -57.2110 10 -57.2346
11 -55.3209 12 -54.4076 13 -54.2904 14 -55.8393 15 -54.3466
16 -54.4598 17 -55.6564 18 -54.2379 19 -54.3380 20 -55.3824
21 -54.3927 22 -54.2277 23 -57.3958 24 -55.5062 25 -55.5045
26 -57.4459 27 -55.4079 28 -55.5136 29 -55.4793 30 -55.3260
31 -57.3830 32 -57.4274 33 -55.3052 34 -54.1066 35 -54.0595
36 -55.4155 37 -53.8629 38 -54.1259 39 -55.5647 40 -54.1297
41 -54.2957 42 -55.2430 43 -54.2574 44 -54.1147 45 -57.2970
46 -55.3204 47 -55.4001 48 -57.2816 49 -55.2668 50 -55.4716
51 -55.2393 52 -55.1888 53 -56.9232 54 -57.4824 55 -55.3555
56 -54.1884 57 -54.2773 58 -55.6812 59 -54.1597 60 -54.2588
61 -55.9693 62 -54.3787 63 -54.5545 64 -55.4014 65 -54.6618
66 -54.5019 67 -57.2124 68 -55.3858 69 -55.3873 70 -57.2749
71 -55.2260 72 -55.3297 73 -55.3751 74 -55.3071 75 -57.3140
76 -57.1666 77 -55.3042 78 -54.1622 79 -54.2161 80 -55.7429
81 -54.1272 82 -54.1799 83 -56.4408 84 -55.0063 85 -54.9992
86 -56.0170 87 -55.1581 88 -54.6020 89 -57.8556 90 -55.5913
91 -55.5960 92 -57.7026 93 -55.4061 94 -55.4336 95 -55.4143
96 -55.3930 97 -57.3365 98 -57.2879 99 -55.4352 100 -54.5303
101 -54.4203 102 -55.8500 103 -54.3012 104 -54.5057 105 -55.4614
106 -53.7845 107 -53.8448 108 -53.6461 109 -53.9781 110 -54.0423
111 -70.2531 112 -70.5888 113 -70.8903 114 -70.8540 115 -70.6748
116 -70.5462 117 -70.5866 118 -70.6816 119 -71.1720 120 -70.7889
121 -77.2364 122 -75.8198 123 -75.8020 124 -75.9218 125 -75.9766
126 -76.8555 127 -76.0686 128 -76.1785 129 -76.1356 130 -76.1326
131 -77.2698 132 -76.0812 133 -75.9083 134 -75.4985 135 -75.7553
136 -77.1881 137 -75.8448 138 -75.9990 139 -75.9927 140 -75.8762
141 -77.1378 142 -76.6745 143 -76.4242 144 -76.0486 145 -75.9809
146 -37.9384 147 -38.0880 148 -37.5782 149 -37.6032 150 -37.7130
151 -37.7391 152 -37.4553 153 -37.4883 154 -37.7267 155 -37.6306
156 -38.3974 157 -38.2021 158 -37.2732 159 -37.4172 160 -36.9413
161 -37.2810 162 -37.3105 163 -37.4149 164 -37.5516 165 -37.4358
166 -38.2696 167 -38.0976 168 -37.2395 169 -37.6985 170 -37.4047
171 -37.4201 172 -37.6105 173 -37.7227 174 -38.0200 175 -37.8658
176 -38.1600 177 -38.2521 178 -37.2652 179 -37.6739 180 -37.3726
181 -37.2045 182 -37.8409 183 -38.0780 184 -38.1539 185 -37.7248
186 -38.3097 187 -38.3427 188 -37.6959 189 -37.7520 190 -37.5951
191 -37.8202 192 -36.8714 193 -37.0339 194 -37.3230 195 -37.5690
196 -39.8542 197 -36.8216
E-fermi : -0.3776 XC(G=0): -7.3698 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9388 2.00000
2 -22.6734 2.00000
3 -22.6393 2.00000
4 -22.6313 2.00000
5 -22.5843 2.00000
6 -22.5801 2.00000
7 -22.5714 2.00000
8 -22.5099 2.00000
9 -22.4168 2.00000
10 -22.4141 2.00000
11 -22.3777 2.00000
12 -22.3697 2.00000
13 -22.3286 2.00000
14 -22.2881 2.00000
15 -22.2099 2.00000
16 -22.1000 2.00000
17 -22.0892 2.00000
18 -21.9487 2.00000
19 -21.8934 2.00000
20 -21.8723 2.00000
21 -21.8653 2.00000
22 -21.8456 2.00000
23 -21.7619 2.00000
24 -21.7244 2.00000
25 -21.5230 2.00000
26 -20.2537 2.00000
27 -19.9499 2.00000
28 -19.8875 2.00000
29 -19.8615 2.00000
30 -19.7454 2.00000
31 -19.7173 2.00000
32 -19.7037 2.00000
33 -19.6681 2.00000
34 -19.6246 2.00000
35 -19.3816 2.00000
36 -18.1418 2.00000
37 -18.1008 2.00000
38 -17.9453 2.00000
39 -17.9039 2.00000
40 -17.7445 2.00000
41 -17.2676 2.00000
42 -17.1140 2.00000
43 -17.0955 2.00000
44 -16.9653 2.00000
45 -16.8854 2.00000
46 -16.8226 2.00000
47 -16.7554 2.00000
48 -16.6708 2.00000
49 -16.5768 2.00000
50 -16.3925 2.00000
51 -16.0042 2.00000
52 -15.9418 2.00000
53 -15.8414 2.00000
54 -15.7330 2.00000
55 -15.6033 2.00000
56 -15.3448 2.00000
57 -15.2665 2.00000
58 -15.2388 2.00000
59 -15.0374 2.00000
60 -15.0063 2.00000
61 -14.9651 2.00000
62 -14.7674 2.00000
63 -14.7365 2.00000
64 -14.7041 2.00000
65 -14.4049 2.00000
66 -14.3297 2.00000
67 -14.2668 2.00000
68 -14.1929 2.00000
69 -14.1796 2.00000
70 -14.1562 2.00000
71 -14.0631 2.00000
72 -14.0079 2.00000
73 -13.9694 2.00000
74 -13.9522 2.00000
75 -13.9104 2.00000
76 -13.8518 2.00000
77 -13.6944 2.00000
78 -13.6445 2.00000
79 -13.4710 2.00000
80 -13.3599 2.00000
81 -13.0218 2.00000
82 -12.9081 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 900.29908 900.29908 900.29908
Ewald -3813.84174 92.07827 -2997.43075 -197.16451 2251.40419 1126.60679
Hartree 5994.52347 9657.77282 6507.57101 -321.46730 1150.08497 216.38467
E(xc) -2772.86972 -2774.73159 -2772.54507 0.99385 5.77404 4.78139
Local -10815.11061-18475.85175-12203.56217 545.78747 -3330.97376 -1262.14788
n-local -1260.53099 -1259.11460 -1258.33441 -8.23270 0.04256 -6.11662
augment 137.03907 139.30298 140.79003 -0.36104 2.30541 0.30023
Kinetic 11612.33762 11705.83424 11665.55762 -16.74945 -80.59574 -66.69723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1538070 -14.4105512 -17.6546687 2.8063143 -1.9583293 13.1113510
in kB -11.8988976 -9.4453837 -11.5717378 1.8393963 -1.2835853 8.5938240
external PRESSURE = -10.9720063 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.407E+02 -.272E+02 0.347E+02 -.452E+02 0.278E+02 -.388E+02 0.442E+01 -.597E+00 0.394E+01 -.834E-03 0.774E-04 -.768E-03
-.561E+02 0.200E+01 0.157E+02 0.604E+02 -.334E+01 -.193E+02 -.430E+01 0.136E+01 0.368E+01 0.138E-02 -.101E-02 -.648E-03
-.712E+02 -.904E+01 -.119E+02 0.769E+02 0.924E+01 0.136E+02 -.563E+01 -.191E+00 -.166E+01 0.138E-02 -.140E-02 0.648E-03
0.454E+02 -.283E+02 -.232E+02 -.496E+02 0.298E+02 0.267E+02 0.429E+01 -.154E+01 -.355E+01 0.113E-04 -.238E-03 0.395E-03
0.753E+02 -.199E+01 0.951E+01 -.809E+02 0.159E+01 -.112E+02 0.562E+01 0.384E+00 0.166E+01 -.153E-03 -.237E-03 -.191E-04
-.519E+02 -.367E+02 0.301E+02 0.566E+02 0.403E+02 -.303E+02 -.469E+01 -.362E+01 0.276E+00 0.116E-02 -.436E-03 0.308E-03
0.480E+02 0.327E+02 -.622E+01 -.527E+02 -.363E+02 0.644E+01 0.468E+01 0.361E+01 -.242E+00 -.190E-04 -.249E-03 0.215E-03
0.655E+02 0.178E+02 0.127E+02 -.697E+02 -.200E+02 -.165E+02 0.420E+01 0.218E+01 0.378E+01 -.240E-03 0.171E-03 -.692E-03
0.653E+02 0.124E+02 -.871E+01 -.708E+02 -.127E+02 0.102E+02 0.554E+01 0.232E+00 -.157E+01 -.419E-04 0.213E-03 -.304E-03
-.622E+02 -.323E+02 -.495E+02 0.664E+02 0.340E+02 0.534E+02 -.406E+01 -.169E+01 -.386E+01 0.432E-03 0.686E-03 -.111E-03
-.709E+02 -.839E+01 -.315E+02 0.766E+02 0.817E+01 0.301E+02 -.574E+01 0.232E+00 0.136E+01 0.486E-03 0.120E-03 -.824E-03
0.113E+02 -.729E+01 0.421E+02 -.106E+02 0.760E+01 -.480E+02 -.779E+00 -.304E+00 0.587E+01 0.319E-05 0.493E-03 -.294E-03
0.483E+02 -.340E+02 0.472E+02 -.522E+02 0.369E+02 -.506E+02 0.386E+01 -.285E+01 0.333E+01 -.791E-03 0.978E-03 0.266E-03
-.145E+01 0.147E+02 -.593E+02 0.988E+00 -.145E+02 0.650E+02 0.484E+00 -.235E+00 -.568E+01 -.695E-03 0.258E-03 0.483E-03
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-.402E+02 -.252E+02 -.955E+01 0.449E+02 0.288E+02 0.964E+01 -.473E+01 -.360E+01 -.767E-01 -.160E-02 0.389E-03 -.286E-03
0.555E+02 0.320E+02 0.182E+02 -.603E+02 -.354E+02 -.183E+02 0.486E+01 0.338E+01 0.902E-01 0.230E-03 0.105E-02 -.406E-03
0.413E+02 0.311E+02 0.386E+02 -.446E+02 -.356E+02 -.410E+02 0.323E+01 0.447E+01 0.244E+01 0.131E-02 0.318E-04 -.245E-03
0.478E+02 0.297E+02 0.110E+02 -.537E+02 -.297E+02 -.119E+02 0.591E+01 0.372E-01 0.819E+00 0.152E-02 -.471E-03 -.278E-03
-.456E+02 -.331E+02 -.475E+02 0.485E+02 0.374E+02 0.503E+02 -.282E+01 -.429E+01 -.280E+01 -.365E-03 -.111E-02 -.139E-02
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0.660E+01 -.258E+02 -.575E+02 -.829E+01 0.275E+02 0.626E+02 0.173E+01 -.164E+01 -.515E+01 0.367E-03 0.520E-03 -.284E-03
0.733E+02 0.117E+02 -.324E-01 -.789E+02 -.125E+02 0.114E+01 0.571E+01 0.805E+00 -.114E+01 0.276E-03 0.200E-03 0.167E-03
-.340E+02 -.270E+02 0.651E+02 0.355E+02 0.294E+02 -.702E+02 -.154E+01 -.247E+01 0.513E+01 0.793E-03 0.716E-03 -.641E-04
-.413E+02 -.186E+02 0.139E+02 0.470E+02 0.197E+02 -.148E+02 -.574E+01 -.111E+01 0.998E+00 0.375E-03 0.294E-03 -.301E-03
-.409E+02 0.215E+02 0.633E+02 0.432E+02 -.228E+02 -.685E+02 -.234E+01 0.134E+01 0.522E+01 0.874E-03 0.957E-04 -.112E-03
0.243E+02 -.179E+02 -.568E+02 -.267E+02 0.192E+02 0.620E+02 0.241E+01 -.137E+01 -.519E+01 -.361E-03 0.161E-03 0.943E-04
0.228E+02 0.498E+02 0.550E+02 -.229E+02 -.548E+02 -.580E+02 0.372E-01 0.504E+01 0.300E+01 -.143E-02 -.767E-03 0.543E-03
0.381E+02 0.215E+02 0.615E+02 -.417E+02 -.221E+02 -.662E+02 0.355E+01 0.634E+00 0.466E+01 -.112E-02 -.131E-02 0.418E-03
0.758E-02 -.463E+02 -.373E+02 -.119E+00 0.513E+02 0.402E+02 0.122E+00 -.507E+01 -.295E+01 -.885E-03 -.340E-03 0.976E-03
-.276E+02 -.339E+02 -.468E+02 0.310E+02 0.344E+02 0.517E+02 -.336E+01 -.504E+00 -.481E+01 -.752E-03 -.328E-03 0.732E-03
0.381E+02 -.158E+02 -.446E+02 -.401E+02 0.171E+02 0.498E+02 0.210E+01 -.135E+01 -.531E+01 -.271E-03 0.498E-03 0.998E-03
0.440E+02 -.293E+02 -.180E+02 -.488E+02 0.323E+02 0.185E+02 0.484E+01 -.308E+01 -.446E+00 -.410E-03 0.109E-02 0.104E-03
-.145E+02 0.258E+02 0.248E+02 0.167E+02 -.273E+02 -.298E+02 -.222E+01 0.150E+01 0.504E+01 -.219E-03 -.491E-03 -.129E-02
-.399E+02 0.358E+02 0.208E+02 0.448E+02 -.387E+02 -.213E+02 -.494E+01 0.292E+01 0.488E+00 -.176E-03 -.390E-03 -.330E-03
0.565E+02 0.243E+01 0.316E+02 -.622E+02 -.431E+01 -.360E+02 0.564E+01 0.186E+01 0.434E+01 0.100E-02 0.241E-03 0.419E-03
0.920E+01 -.183E+02 0.178E+02 -.122E+02 0.202E+02 -.228E+02 0.291E+01 -.185E+01 0.489E+01 -.446E-03 0.703E-04 -.105E-02
-----------------------------------------------------------------------------------------------
0.869E+01 0.435E+01 0.605E+02 0.109E-11 -.116E-11 -.430E-12 -.875E+01 -.438E+01 -.605E+02 0.123E-01 -.150E-01 -.125E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57122 5.99172 11.83569 -0.008905 -0.027766 0.005133
0.26569 6.68924 12.46428 -0.015957 0.019127 -0.033508
0.35478 7.96368 11.88608 -0.010622 -0.038614 0.011657
12.74754 8.08002 10.82464 -0.010333 -0.032840 0.018165
1.27678 8.90636 12.32159 -0.034665 0.057019 -0.076437
2.08586 8.48970 13.36764 0.038288 -0.050948 0.029249
2.04432 7.20559 0.45582 0.020010 0.024244 -0.014007
1.13758 6.25386 0.01034 0.037391 -0.050800 0.055661
2.89348 7.17247 1.66954 0.020993 0.031863 0.002583
3.01307 9.31821 0.73630 0.028890 -0.003401 0.018118
3.65204 9.06626 3.10086 -0.053103 -0.031438 0.091689
4.58499 10.09098 3.23997 0.019430 0.013729 -0.012773
4.66637 10.80284 4.43749 -0.061063 0.000148 0.109395
3.80948 10.46801 5.48835 0.062536 0.036824 -0.069998
2.88142 9.42778 5.35698 -0.021044 0.000734 0.024101
2.80272 8.72766 4.16778 0.056835 0.014454 -0.099559
4.44789 12.27002 7.00534 -0.047988 0.029414 0.022220
5.83591 12.37210 7.03268 -0.005851 -0.030936 -0.016407
6.41633 0.03126 7.60385 -0.015709 0.072382 0.038254
5.60500 1.03882 8.13220 0.023727 -0.041506 -0.032089
4.21238 0.94367 8.06025 0.005532 0.038745 0.021083
3.63925 13.29235 7.49296 0.010412 -0.072846 -0.035648
7.15693 2.06214 9.82375 0.006840 0.036813 0.014736
7.27311 3.43137 10.39597 0.000173 -0.038171 -0.005290
6.31363 4.24488 9.78996 -0.028078 0.039205 -0.010115
5.63090 3.44870 8.75120 0.066096 -0.029579 0.061904
6.10718 5.57501 10.14453 -0.058953 -0.066906 -0.077454
6.97890 6.05770 11.10791 -0.008100 0.029107 0.008989
7.95836 5.25171 11.68888 0.026989 -0.027957 0.022686
8.13021 3.90776 11.37733 0.053877 0.055637 0.074684
8.80951 6.10533 12.54074 -0.065050 0.031511 -0.058282
7.17001 7.45025 11.59269 -0.001719 -0.019018 -0.005403
9.23002 8.56329 12.53161 -0.048811 0.014946 -0.061268
10.26607 8.50360 0.03070 0.086716 0.014674 0.068725
11.25659 9.47612 0.05697 -0.009658 0.005408 -0.018442
11.19387 10.53096 12.61904 0.066337 -0.027486 0.047982
10.15939 10.63594 11.69497 -0.081012 -0.011639 -0.068433
9.17886 9.65086 11.64515 0.011586 -0.003462 -0.001034
12.57976 11.97290 0.39314 -0.106575 0.041266 0.050610
0.44759 12.10538 0.79839 0.056945 -0.002628 -0.020293
0.76285 12.50278 2.10184 -0.068351 0.032806 0.118644
13.20075 12.80132 2.96310 0.115645 -0.025856 -0.027369
11.86757 12.77595 2.53691 -0.056229 0.016233 0.027707
11.55173 12.34797 1.26545 0.073405 -0.039467 -0.113967
12.54422 12.31818 5.25921 0.004104 0.022555 -0.021297
12.59423 13.03244 6.53932 -0.045005 0.003542 0.034499
0.17685 0.48253 6.50507 -0.012988 0.001815 -0.024864
0.66214 0.53567 5.07863 0.053071 0.046844 -0.001213
0.59318 1.17343 7.63799 -0.026308 0.012083 0.127098
13.29388 0.96688 8.75597 0.011861 0.025657 -0.041521
12.13081 0.20221 8.73467 -0.023875 0.008360 0.012887
11.76786 12.89053 7.64662 0.046802 -0.024449 -0.140992
11.43359 0.30716 10.03160 -0.040832 -0.025107 -0.043150
0.02177 1.49322 10.20306 -0.017795 0.042805 0.026855
11.89388 1.47421 12.18808 -0.099380 -0.017637 -0.044064
10.54345 1.48703 12.58957 0.044690 0.017464 0.026861
10.20967 1.93089 0.38981 -0.058570 -0.051165 -0.116932
11.17942 2.39532 1.27471 0.102363 0.037461 0.040824
12.52510 2.36335 0.89589 -0.052789 -0.012632 -0.020912
12.86687 1.89424 13.10938 0.041249 0.045453 0.109067
9.78057 3.38493 3.03917 0.078066 -0.048411 0.028866
8.83483 4.02927 2.23906 -0.126361 0.087123 -0.013662
7.76622 4.71052 2.83366 0.049615 -0.030236 -0.002261
7.63336 4.75248 4.22065 -0.057837 0.046970 -0.067808
8.57547 4.09171 5.01741 0.113112 -0.074945 0.017776
9.63790 3.40667 4.43534 -0.063279 0.042437 -0.004913
5.39622 5.37812 5.39247 0.011717 0.020441 0.018004
5.11915 6.51901 6.34143 -0.039290 -0.010286 0.018299
6.22895 7.37251 6.32893 0.013284 -0.001148 -0.021321
7.17413 6.88410 5.29724 0.042532 0.053385 -0.019752
6.37430 8.45202 7.19634 -0.088636 0.037706 0.084223
5.30302 8.65973 8.05883 0.048272 0.007589 -0.027257
4.14906 7.87473 8.02264 -0.013634 0.005290 -0.009867
4.02486 6.77173 7.17520 0.082042 -0.043011 -0.085244
3.14479 8.49953 8.93453 -0.036080 -0.018275 -0.003035
5.10320 9.75901 9.03490 -0.027101 -0.028239 -0.028267
3.03783 10.79000 10.00944 0.033062 -0.044553 -0.034565
1.67466 10.94407 9.74138 -0.054076 0.030063 -0.005393
1.00443 12.11321 10.09459 -0.003791 -0.068127 -0.028843
1.70663 13.19317 10.63302 -0.022329 0.033106 -0.000923
3.03564 12.99659 11.01685 0.052596 -0.033141 0.006173
3.69403 11.79972 10.73192 0.002637 0.044666 0.015559
1.46665 3.64634 10.05273 -0.070644 -0.007431 -0.122372
0.06674 3.06793 10.20709 0.015173 -0.004389 0.051349
12.54439 3.59421 9.18742 -0.020254 0.038178 -0.085616
12.94583 4.30784 8.10814 -0.002145 -0.063657 0.057671
0.88484 4.53238 7.86177 -0.085706 0.029201 -0.089166
1.83797 4.18867 8.75311 0.089924 -0.048125 0.083216
11.05782 5.87173 7.90139 -0.036723 -0.046488 0.073184
10.85311 6.99731 6.98641 0.033006 -0.008922 -0.050532
11.50176 6.71160 5.77276 -0.034677 0.018185 0.064735
12.28922 5.46765 5.95882 0.039408 -0.044495 -0.038877
11.38059 7.53730 4.65833 -0.012838 0.033847 -0.008066
10.62164 8.68396 4.87529 -0.012495 -0.008954 0.075004
10.09563 9.01624 6.12838 0.040456 -0.021449 -0.043562
10.17030 8.18026 7.22977 0.003685 -0.020104 0.012317
9.32003 10.26439 6.00551 -0.033348 0.034127 0.049671
10.09115 9.66725 3.89778 -0.017024 0.028656 -0.022557
8.60616 11.69579 4.12454 0.046626 0.028435 0.063972
7.81458 11.58330 2.98128 -0.044629 -0.019586 -0.071603
7.02044 12.65368 2.57255 -0.009477 0.039320 0.014916
7.02160 0.36929 3.32076 -0.038187 -0.013173 -0.062375
7.85852 0.49539 4.43072 0.046621 0.014245 0.069581
8.65179 12.90631 4.82801 0.004899 -0.030804 -0.007097
5.57776 1.72968 1.92979 0.006362 -0.006431 -0.067568
4.38871 2.45713 2.03788 0.041785 -0.025974 0.058765
3.75034 2.86837 0.87390 -0.013992 0.009511 -0.143481
4.24588 2.55007 13.08757 -0.009825 0.004914 0.083151
5.43070 1.81814 13.00415 -0.055824 0.031303 -0.080969
6.13318 1.41462 0.68501 0.016238 -0.013915 0.134798
12.03410 6.88479 10.92103 -0.024601 0.021289 -0.012531
3.39343 8.49087 1.82733 0.023466 -0.015881 0.068350
6.16433 2.14906 8.81760 -0.007212 0.008841 -0.029248
8.37151 7.44252 12.34063 0.016352 0.025942 0.009430
13.37790 13.01549 4.36130 0.001236 -0.033334 0.057125
12.25547 1.05335 10.87252 0.017961 0.030401 -0.000653
6.70775 5.63168 4.87972 -0.019827 -0.013965 -0.002118
3.74429 9.66691 9.47184 0.029142 -0.003703 -0.018191
12.02852 5.03683 7.30582 -0.049565 0.026847 -0.040416
9.29904 10.57769 4.64291 0.013216 0.006534 0.006656
3.76707 11.09560 6.70872 0.016411 0.013314 -0.017721
12.14533 4.86999 12.08263 0.003995 0.020726 -0.007263
12.50570 8.98681 10.04166 -0.030852 0.034590 -0.055224
3.09303 6.24040 2.43249 0.019253 -0.024295 0.054340
3.32151 10.49137 0.59674 -0.004297 0.001574 -0.001662
12.22363 11.47539 12.60971 -0.038804 -0.032830 -0.002128
7.73956 1.04743 10.16231 0.046367 -0.053895 0.050576
4.77676 3.82513 7.96431 -0.160287 0.055252 -0.150078
9.72673 5.74385 13.25563 0.177844 -0.048091 0.140527
6.45650 8.41950 11.38538 -0.048727 0.047839 -0.031323
10.92934 2.76965 2.58837 0.000749 0.017259 0.038225
11.93495 11.28494 5.01975 -0.002331 -0.032102 -0.033790
1.49144 1.27271 4.57344 -0.080768 -0.068264 0.082437
10.32426 13.31370 10.28535 0.065089 0.013078 -0.057237
2.22614 3.71984 11.02127 0.142453 0.015720 0.163071
1.20637 1.01203 10.83755 0.053970 -0.027863 0.045530
4.69780 4.42900 5.10665 -0.024060 -0.044086 -0.025112
8.16981 7.44277 4.85310 -0.121730 -0.038831 0.069827
2.00501 8.09953 9.14827 0.076032 0.000910 -0.028131
5.91581 10.59784 9.37372 0.028043 0.061763 0.032753
6.19319 1.44082 3.13156 0.031382 -0.026878 0.029902
10.50108 5.66549 8.98134 0.093213 0.004732 -0.177277
13.04347 4.90575 5.18060 -0.123436 0.074000 0.131691
8.76180 10.88226 6.91180 0.066644 -0.073971 -0.113203
10.23538 9.68591 2.68961 -0.021608 0.022492 0.061778
1.31995 9.91420 11.91434 -0.004749 -0.006474 -0.002884
1.04094 5.26729 0.46391 0.005290 -0.001677 0.009854
5.22286 10.36221 2.39836 -0.050872 -0.023343 0.067562
5.37338 11.62480 4.53091 0.002914 0.005421 0.019244
2.20131 9.21018 6.18428 0.051846 0.019809 -0.064712
2.06299 7.93630 4.05379 -0.009440 -0.013840 -0.022105
6.48019 11.56630 6.68481 -0.024099 0.027788 0.013114
7.49996 0.08814 7.68740 0.012407 0.015819 0.015950
3.58742 1.72597 8.48751 0.028899 -0.026129 -0.011189
2.56193 13.14921 7.48850 -0.003706 -0.011397 -0.003930
5.34533 6.19317 9.67571 -0.035278 0.020910 -0.032633
8.90822 3.29966 11.83536 0.041321 -0.015671 0.035635
10.28704 7.69383 0.75189 0.015393 0.010489 0.006286
12.03048 9.43125 0.81802 0.067828 -0.000757 0.063584
10.11653 11.48547 11.01648 -0.008658 -0.002830 -0.015581
8.37716 9.74076 10.91719 -0.068036 0.001260 -0.070942
1.24643 11.84666 0.09959 -0.058693 0.020155 0.059005
1.80418 12.53622 2.41818 0.047555 0.008881 0.041195
11.06830 13.06755 3.22191 0.064787 -0.022226 -0.061736
10.51295 12.27780 0.95112 -0.036956 -0.011178 -0.040827
1.45674 1.83592 7.60486 0.000343 0.006002 0.021462
10.90486 12.22248 7.67999 0.013312 0.000862 -0.019893
9.77856 1.11517 11.91440 -0.064078 -0.033074 -0.055648
9.16152 1.89178 0.68909 0.029116 -0.012893 -0.040227
13.28194 2.68215 1.61017 0.069024 0.026571 0.064914
0.45426 1.85706 12.88470 -0.018671 0.007798 0.035028
8.96846 4.06760 1.16075 -0.025695 0.012558 0.015375
7.05065 5.24572 2.21108 -0.041815 0.030416 -0.047775
8.48323 4.13961 6.10534 0.021372 -0.015982 -0.012325
10.38517 2.90203 5.04592 0.047550 -0.028846 0.047669
7.24816 9.10298 7.20237 -0.005258 0.014209 0.012969
3.13018 6.15360 7.15951 -0.002438 -0.012093 -0.012248
1.10101 10.14305 9.28518 -0.033038 -0.025351 -0.017557
13.40636 12.13555 9.90343 -0.036925 -0.009378 -0.012917
3.56278 0.32800 11.53114 0.036568 0.029453 0.021778
4.73311 11.68150 11.02121 0.054040 0.001667 0.019257
13.20121 3.36674 11.18350 0.046268 -0.004389 -0.034886
11.48687 3.42694 9.39297 0.030912 0.019920 -0.026044
1.16161 5.01049 6.92024 -0.042297 -0.020944 0.032200
2.89112 4.40481 8.57228 -0.025722 -0.021998 0.026213
11.81860 7.28843 3.68931 -0.031674 0.016162 0.047558
9.71658 8.42553 8.19232 0.028566 -0.018107 -0.049610
7.79566 10.64479 2.42796 -0.015059 0.002941 -0.008726
6.36702 12.53901 1.71211 -0.051112 -0.004491 -0.067583
7.84218 1.43119 4.98492 0.010282 0.008860 0.010333
9.28045 13.00112 5.70777 0.057433 -0.001310 0.077510
3.99718 2.70374 3.02764 0.039632 -0.019380 -0.041486
2.82971 3.44900 0.95301 0.007625 0.005062 -0.027606
5.85183 1.54119 12.03524 -0.039482 0.025933 0.048700
7.06988 0.86388 0.60556 -0.009750 0.006197 0.029566
11.25098 6.63279 10.31386 -0.079992 -0.019533 -0.066187
3.73018 2.87672 12.18946 -0.049893 0.022527 -0.057245
-----------------------------------------------------------------------------------
total drift: -0.051506 -0.049103 0.039029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4613806017 eV
energy without entropy= -1428.5104516433 energy(sigma->0) = -1428.47773762
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1063610E+00 (-0.1055741E+01)
number of electron 692.0000053 magnetization
augmentation part 29.5123582 magnetization
free energy = -0.142835502711E+04 energy without entropy= -0.142840531274E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2585863E-01 (-0.3717467E-01)
number of electron 692.0000053 magnetization
augmentation part 29.5140660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
0.9554
free energy = -0.142838088574E+04 energy without entropy= -0.142842973078E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.4793474E-02 (-0.1443286E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5130119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
1.0561 1.6121
free energy = -0.142837609226E+04 energy without entropy= -0.142842591213E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1436408E-02 (-0.6444149E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5120937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
2.1018 0.9798 0.8045
free energy = -0.142837465586E+04 energy without entropy= -0.142842401013E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.8288708E-04 (-0.1645081E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5127343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
2.3824 1.1021 1.1021 0.6467
free energy = -0.142837457297E+04 energy without entropy= -0.142842447816E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.5247872E-05 (-0.3383818E-04)
number of electron 692.0000053 magnetization
augmentation part 29.5127023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.2807 1.2167 1.2167 0.7172 0.7172
free energy = -0.142837456772E+04 energy without entropy= -0.142842437943E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1728935E-04 (-0.6441342E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5126100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.4511 1.4112 1.4112 0.8953 0.8953 0.6451
free energy = -0.142837455043E+04 energy without entropy= -0.142842440217E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4997652E-05 (-0.1875461E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5126100 magnetization
free energy = -0.142837454543E+04 energy without entropy= -0.142842444697E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1312 2 -55.2118 3 -55.2316 4 -57.1400 5 -55.0810
6 -55.2815 7 -55.2947 8 -55.1811 9 -57.2070 10 -57.2450
11 -55.3348 12 -54.4211 13 -54.3006 14 -55.8420 15 -54.3543
16 -54.4675 17 -55.6562 18 -54.2443 19 -54.3468 20 -55.3943
21 -54.3984 22 -54.2312 23 -57.4170 24 -55.5375 25 -55.5349
26 -57.4414 27 -55.4313 28 -55.5444 29 -55.5113 30 -55.3527
31 -57.3801 32 -57.4415 33 -55.3053 34 -54.1039 35 -54.0509
36 -55.4139 37 -53.8593 38 -54.1232 39 -55.5625 40 -54.1378
41 -54.3008 42 -55.2491 43 -54.2672 44 -54.1218 45 -57.2881
46 -55.3198 47 -55.3987 48 -57.2993 49 -55.2676 50 -55.4726
51 -55.2455 52 -55.1894 53 -56.9450 54 -57.4890 55 -55.3720
56 -54.2002 57 -54.2944 58 -55.7094 59 -54.1788 60 -54.2738
61 -55.9830 62 -54.3678 63 -54.5380 64 -55.3867 65 -54.6516
66 -54.4980 67 -57.1901 68 -55.3762 69 -55.3762 70 -57.2777
71 -55.2163 72 -55.3212 73 -55.3665 74 -55.2975 75 -57.3174
76 -57.1490 77 -55.2816 78 -54.1443 79 -54.1973 80 -55.7274
81 -54.1040 82 -54.1587 83 -56.4220 84 -55.0308 85 -55.0091
86 -56.0236 87 -55.1889 88 -54.6304 89 -57.8532 90 -55.5537
91 -55.5592 92 -57.6975 93 -55.3772 94 -55.3977 95 -55.3779
96 -55.3642 97 -57.3280 98 -57.2661 99 -55.4161 100 -54.5207
101 -54.4090 102 -55.8367 103 -54.2873 104 -54.4921 105 -55.4469
106 -53.7872 107 -53.8436 108 -53.6412 109 -53.9790 110 -54.0434
111 -70.2576 112 -70.5959 113 -70.9309 114 -70.9005 115 -70.6650
116 -70.5514 117 -70.5647 118 -70.6792 119 -71.1124 120 -70.7488
121 -77.2238 122 -75.8427 123 -75.7688 124 -75.9005 125 -75.9910
126 -76.8536 127 -76.0725 128 -76.1017 129 -76.0644 130 -76.1294
131 -77.3221 132 -76.0538 133 -75.9733 134 -75.5489 135 -75.6669
136 -77.1817 137 -75.8012 138 -76.0496 139 -76.0232 140 -75.8315
141 -77.1147 142 -76.7426 143 -76.4787 144 -76.0927 145 -75.9780
146 -37.9831 147 -38.1221 148 -37.6418 149 -37.5980 150 -37.7720
151 -37.7224 152 -37.4911 153 -37.4889 154 -37.7592 155 -37.6308
156 -38.4031 157 -38.2129 158 -37.2785 159 -37.3608 160 -36.9546
161 -37.2290 162 -37.3774 163 -37.3839 164 -37.6275 165 -37.4063
166 -38.2654 167 -38.0948 168 -37.1902 169 -37.7342 170 -37.3553
171 -37.4439 172 -37.5995 173 -37.6554 174 -38.0207 175 -37.7998
176 -38.1322 177 -38.2229 178 -37.2350 179 -37.6437 180 -37.3343
181 -37.1577 182 -37.8865 183 -38.1147 184 -38.2332 185 -37.7715
186 -38.3182 187 -38.3575 188 -37.7122 189 -37.7007 190 -37.5982
191 -37.7669 192 -36.9126 193 -37.0376 194 -37.3742 195 -37.5833
196 -39.8281 197 -36.7427
E-fermi : -0.3788 XC(G=0): -7.3701 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6607 2.00000
3 -22.6283 2.00000
4 -22.6259 2.00000
5 -22.6054 2.00000
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7 -22.5564 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
10.143 13.487 -0.001 -0.002 -0.003 0.005 0.007 0.011
13.487 17.933 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.004 8.421 -0.008 0.005
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.004 0.002 -4.288 0.005 -0.004 8.395
0.005 0.006 8.421 -0.008 0.005 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.005 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.167 -4.382 -0.460 -0.023 -0.314 -0.107 -0.002 -0.070
-4.382 2.247 0.291 0.047 0.241 0.068 0.002 0.046
-0.460 0.291 1.890 -0.201 0.251 0.205 -0.039 0.036
-0.023 0.047 -0.201 1.399 0.207 -0.039 0.119 0.027
-0.314 0.241 0.251 0.207 1.533 0.035 0.027 0.131
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-0.070 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3825.83231 95.58879 -2994.56408 -203.12360 2258.06843 1053.84206
Hartree 5987.78217 9655.94092 6511.43050 -325.23138 1150.10205 208.05524
E(xc) -2772.77568 -2774.60569 -2772.45196 0.98713 5.79319 4.60108
Local -10797.63578-18476.04525-12210.74136 554.89727 -3336.05766 -1197.85891
n-local -1260.37988 -1258.89180 -1258.08520 -8.42830 -0.07937 -5.25253
augment 137.07635 139.28405 140.77362 -0.34200 2.29846 0.46266
Kinetic 11612.07470 11704.32754 11665.48522 -16.34862 -81.05932 -63.18832
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3913417 -14.1023557 -17.8541887 2.4105053 -0.9342233 0.6612759
in kB -12.7100387 -9.2433772 -11.7025130 1.5799637 -0.6123359 0.4334327
external PRESSURE = -11.2186430 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.790E+01 0.485E+01 0.593E+02 -.325E-12 0.130E-11 -.732E-12 -.792E+01 -.490E+01 -.592E+02 -.102E-01 0.733E-02 -.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57079 5.99038 11.83593 0.024875 0.155634 -0.055507
0.26492 6.69017 12.46267 0.129435 -0.189591 0.215305
0.35426 7.96182 11.88664 0.008996 0.146035 -0.066176
12.74705 8.07843 10.82552 -0.097777 0.216614 -0.218004
1.27511 8.90911 12.31790 0.110198 -0.246631 0.220846
2.08770 8.48724 13.36905 -0.107719 0.208831 -0.247686
2.04528 7.20676 0.45515 0.016831 -0.148499 0.075343
1.13939 6.25141 0.01302 -0.083703 0.168188 -0.178474
2.89449 7.17401 1.66966 0.062865 -0.175373 0.178024
3.01446 9.31805 0.73717 0.017944 -0.018812 0.034091
3.64947 9.06474 3.10528 0.287122 0.167795 -0.249940
4.58593 10.09164 3.23936 -0.196614 -0.059355 0.307815
4.66342 10.80284 4.44276 0.256833 0.076753 -0.388271
3.81250 10.46979 5.48497 -0.300884 -0.144247 0.303211
2.88040 9.42782 5.35814 0.203681 0.051342 -0.307057
2.80546 8.72835 4.16298 -0.265731 -0.070071 0.410213
4.44557 12.27144 7.00641 0.187899 -0.165484 -0.078812
5.83563 12.37061 7.03188 -0.059114 0.239616 0.113890
6.41557 0.03475 7.60570 0.092083 -0.285163 -0.145139
5.60615 1.03682 8.13065 -0.152545 0.193033 0.083791
4.21265 0.94553 8.06126 0.016939 -0.259048 -0.136239
3.63975 13.28884 7.49124 -0.068538 0.308944 0.155880
7.15726 2.06392 9.82446 0.153290 -0.307523 0.076291
7.27312 3.42953 10.39572 0.086640 0.181180 0.156390
6.31227 4.24677 9.78947 0.075694 -0.252132 -0.027908
5.63409 3.44727 8.75418 -0.716999 0.256844 -0.677818
6.10434 5.57179 10.14080 0.061675 0.266148 0.161058
6.97851 6.05911 11.10834 -0.090246 -0.162501 -0.130322
7.95967 5.25037 11.68998 -0.072070 0.215858 0.012177
8.13281 3.91044 11.38093 -0.063833 -0.233588 -0.135151
8.80637 6.10685 12.53792 0.786867 -0.211310 0.626844
7.16992 7.44933 11.59242 -0.178231 0.242405 -0.060587
9.22767 8.56401 12.52866 0.276176 -0.025436 0.282125
10.27026 8.50431 0.03402 -0.285343 -0.012663 -0.248872
11.25613 9.47638 0.05608 0.247159 -0.015583 0.230188
11.19707 10.52964 12.62135 -0.274082 0.054066 -0.304303
10.15548 10.63538 11.69167 0.288423 -0.002654 0.223971
9.17942 9.65069 11.64510 -0.244359 -0.002557 -0.210877
12.57462 11.97490 0.39558 0.516888 -0.094166 -0.246130
0.45034 12.10525 0.79741 -0.370577 0.104513 0.286278
0.75956 12.50436 2.10756 0.413979 -0.118961 -0.330066
13.20633 12.80007 2.96178 -0.514101 0.064598 0.282414
11.86485 12.77673 2.53824 0.387548 -0.126953 -0.310860
11.55527 12.34607 1.25996 -0.396397 0.173632 0.387103
12.54441 12.31927 5.25818 -0.087404 -0.140087 -0.010583
12.59206 13.03261 6.54099 0.217268 0.054298 -0.334024
0.17623 0.48262 6.50387 0.013310 0.097294 0.235320
0.66470 0.53793 5.07857 -0.449682 -0.389405 0.331995
0.59191 1.17401 7.64412 0.090621 -0.036833 -0.341093
13.29445 0.96811 8.75397 -0.193986 -0.028736 0.289550
12.12966 0.20262 8.73529 0.041801 -0.065668 -0.237663
11.77011 12.88935 7.63982 -0.166868 0.059710 0.383722
11.43162 0.30595 10.02952 0.313449 0.144971 -0.077562
0.02092 1.49528 10.20435 0.041493 -0.042662 0.007869
11.88908 1.47335 12.18595 0.428244 0.126568 0.176895
10.54561 1.48787 12.59087 -0.323543 -0.158799 -0.307974
10.20684 1.92842 0.38417 0.320853 0.187251 0.369128
11.18436 2.39713 1.27668 -0.476674 -0.109764 -0.182350
12.52255 2.36274 0.89488 0.340886 0.145981 0.318986
12.86886 1.89643 13.11464 -0.260904 -0.147031 -0.338420
9.78433 3.38259 3.04056 -0.336406 0.222052 -0.190969
8.82873 4.03347 2.23840 0.455607 -0.306408 0.081113
7.76861 4.70906 2.83355 -0.365499 0.259943 -0.081594
7.63057 4.75475 4.21738 0.221326 -0.187323 0.267664
8.58093 4.08809 5.01827 -0.439317 0.300926 -0.113918
9.63485 3.40871 4.43511 0.417540 -0.268267 0.055080
5.39678 5.37911 5.39334 -0.133415 -0.229602 -0.091744
5.11726 6.51852 6.34231 0.298886 -0.013891 -0.182933
6.22959 7.37246 6.32790 -0.095598 0.076587 0.127189
7.17618 6.88667 5.29629 -0.551611 -0.283704 0.249506
6.37003 8.45384 7.20041 0.280200 -0.082623 -0.257822
5.30535 8.66010 8.05752 -0.320084 0.011400 0.192125
4.14840 7.87498 8.02216 0.079226 -0.067677 -0.110721
4.02882 6.76965 7.17108 -0.256149 0.084702 0.206852
3.14305 8.49865 8.93438 0.353338 0.070823 -0.109512
5.10190 9.75765 9.03353 0.237998 0.266061 0.110208
3.03942 10.78785 10.00777 -0.089538 0.148236 0.047773
1.67205 10.94552 9.74112 0.191553 -0.242008 -0.072223
1.00425 12.10992 10.09320 -0.097166 0.248257 0.077303
1.70556 13.19477 10.63298 0.110383 -0.177222 -0.014467
3.03818 12.99499 11.01715 -0.147126 0.188570 0.025911
3.69415 11.80188 10.73267 0.125449 -0.223244 -0.067558
1.46325 3.64598 10.04682 0.598805 -0.000388 0.825212
0.06747 3.06771 10.20957 -0.007608 0.057344 -0.186965
12.54341 3.59605 9.18329 0.011782 -0.219647 0.333169
12.94572 4.30477 8.11092 -0.037087 0.269597 -0.403726
0.88070 4.53379 7.85747 0.317262 -0.236548 0.484732
1.84231 4.18635 8.75713 -0.475570 0.108359 -0.375303
11.05605 5.86949 7.90492 0.384808 0.197079 -0.877414
10.85470 6.99688 6.98398 -0.098067 0.026867 0.208862
11.50009 6.71248 5.77588 0.089224 0.005688 -0.246264
12.29112 5.46550 5.95694 -0.605528 0.463318 0.558770
11.37997 7.53893 4.65794 -0.029137 -0.046959 0.195977
10.62104 8.68353 4.87891 0.028548 0.040573 -0.220621
10.09758 9.01520 6.12628 -0.089058 0.031964 0.253677
10.17048 8.17929 7.23036 0.073877 -0.013524 -0.182611
9.31843 10.26604 6.00790 0.359957 -0.397749 -0.495698
10.09033 9.66863 3.89669 -0.022107 -0.023952 0.342402
8.60841 11.69716 4.12763 -0.149511 -0.144673 -0.303569
7.81242 11.58236 2.97782 0.141009 0.123397 0.260750
7.01999 12.65558 2.57327 -0.111637 -0.144031 -0.223949
7.01975 0.36865 3.31775 0.188195 0.101873 0.305378
7.86077 0.49608 4.43408 -0.134355 -0.081260 -0.223204
8.65203 12.90482 4.82767 0.128083 0.125921 0.236238
5.57806 1.72937 1.92653 -0.031615 0.021578 0.327658
4.39072 2.45587 2.04071 -0.114643 0.070831 -0.429362
3.74966 2.86883 0.86698 0.054312 -0.035521 0.557039
4.24541 2.55031 13.09158 -0.062384 0.039940 -0.504050
5.42801 1.81965 13.00024 0.150144 -0.088711 0.478731
6.13396 1.41394 0.69151 -0.104047 0.068007 -0.524999
12.03291 6.88581 10.92042 -0.144592 -0.080635 -0.080009
3.39456 8.49010 1.83063 -0.004138 -0.000893 -0.011907
6.16398 2.14948 8.81619 0.057885 0.028525 0.037787
8.37230 7.44377 12.34109 -0.056227 -0.091706 -0.050595
13.37796 13.01389 4.36405 0.068870 -0.002600 -0.101687
12.25634 1.05482 10.87249 -0.082785 -0.017789 -0.027772
6.70680 5.63101 4.87962 -0.019934 0.027311 -0.005571
3.74570 9.66674 9.47096 0.009138 -0.025205 -0.033047
12.02613 5.03813 7.30387 0.093943 -0.197377 0.137452
9.29967 10.57801 4.64323 -0.012937 0.046674 0.012743
3.76786 11.09625 6.70787 -0.001269 -0.008998 -0.048236
12.14552 4.87099 12.08228 -0.044926 -0.121239 0.019352
12.50421 8.98848 10.03900 0.047893 -0.207748 0.166693
3.09396 6.23923 2.43511 -0.031547 0.159228 -0.113869
3.32131 10.49145 0.59666 -0.001238 -0.021058 0.010189
12.22175 11.47381 12.60961 0.005687 0.033475 0.056890
7.74179 1.04483 10.16475 -0.134315 0.253591 -0.058948
4.76902 3.82779 7.95707 0.578636 -0.259142 0.539020
9.73531 5.74153 13.26241 -0.637329 0.259894 -0.500423
6.45415 8.42180 11.38387 0.127619 -0.193444 0.028452
10.92938 2.77048 2.59022 0.118572 -0.035625 -0.014342
11.93484 11.28339 5.01812 0.072988 0.108968 0.004690
1.48755 1.26942 4.57741 0.390351 0.345455 -0.217513
10.32740 13.31433 10.28259 -0.259377 -0.121214 0.031472
2.23301 3.72060 11.02914 -0.503773 -0.037846 -0.648632
1.20898 1.01068 10.83975 -0.072064 0.070002 0.006967
4.69664 4.42688 5.10544 0.124773 0.176841 0.047897
8.16394 7.44090 4.85646 0.466752 0.282934 -0.203344
2.00868 8.09958 9.14692 -0.284342 -0.108029 0.053008
5.91717 10.60082 9.37530 -0.217965 -0.208239 -0.088871
6.19470 1.43953 3.13300 -0.051170 0.036276 -0.086082
10.50557 5.66572 8.97279 -0.344415 -0.157748 0.687223
13.03752 4.90932 5.18695 0.471358 -0.366336 -0.487367
8.76502 10.87869 6.90634 -0.269156 0.289236 0.426815
10.23434 9.68700 2.69259 0.016996 0.020848 -0.237110
1.31972 9.91388 11.91420 -0.008409 0.110820 -0.061316
1.04120 5.26721 0.46439 0.007169 -0.080350 0.053030
5.22041 10.36108 2.40162 0.051603 0.022055 -0.061069
5.37352 11.62507 4.53184 -0.041126 -0.030620 0.035542
2.20381 9.21113 6.18116 -0.057829 -0.014041 0.064106
2.06253 7.93563 4.05272 0.056643 0.048029 -0.033659
6.47903 11.56764 6.68544 0.027382 -0.043900 -0.016913
7.50056 0.08890 7.68817 -0.027496 0.027310 0.018322
3.58881 1.72471 8.48697 -0.026759 0.054974 0.031319
2.56175 13.14866 7.48831 0.005904 -0.021870 -0.007821
5.34363 6.19418 9.67414 -0.025384 -0.012477 -0.035679
8.91021 3.29891 11.83708 0.028485 0.015398 0.035910
10.28778 7.69434 0.75220 0.027816 -0.031893 0.052053
12.03375 9.43121 0.82109 -0.050829 0.011385 -0.058161
10.11611 11.48533 11.01573 -0.024991 0.018655 -0.046309
8.37387 9.74082 10.91376 0.048551 -0.015428 0.038165
1.24360 11.84763 0.10244 0.101888 -0.026653 -0.071300
1.80647 12.53665 2.42016 -0.085909 0.006191 0.025440
11.07143 13.06648 3.21893 -0.111932 0.036227 0.079449
10.51117 12.27726 0.94915 0.089069 -0.014973 -0.025909
1.45676 1.83621 7.60589 -0.024117 -0.012478 0.049661
10.90550 12.22252 7.67903 0.039131 0.000929 -0.050513
9.77547 1.11357 11.91172 0.092825 0.043097 0.077508
9.16293 1.89116 0.68715 -0.070952 -0.021731 -0.032755
13.28527 2.68343 1.61330 -0.093744 -0.038643 -0.079552
0.45336 1.85743 12.88639 0.044321 0.015091 0.039083
8.96722 4.06820 1.16150 -0.046990 0.032842 -0.022165
7.04863 5.24719 2.20878 0.070194 -0.053900 0.045694
8.48426 4.13884 6.10475 0.036098 -0.029910 0.018120
10.38747 2.90063 5.04822 -0.092425 0.064854 -0.060916
7.24791 9.10367 7.20299 -0.079935 -0.022814 0.031621
3.13006 6.15301 7.15892 0.073926 0.016994 -0.027760
1.09941 10.14182 9.28434 -0.015961 0.020077 0.006625
13.40458 12.13510 9.90280 0.011296 -0.022458 -0.009325
3.56454 0.32942 11.53219 0.006691 -0.029187 -0.009212
4.73572 11.68158 11.02214 -0.028802 0.015329 -0.002624
13.20344 3.36653 11.18181 0.012619 0.036216 0.072119
11.48836 3.42790 9.39172 -0.023135 0.014411 -0.029866
1.15957 5.00948 6.92180 -0.013544 0.060704 -0.115684
2.88988 4.40375 8.57354 0.129088 0.001794 0.021946
11.81707 7.28921 3.69160 -0.003071 0.004789 -0.027347
9.71795 8.42465 8.18992 -0.012788 0.000561 0.040220
7.79494 10.64494 2.42754 -0.022042 -0.057689 -0.056268
6.36455 12.53879 1.70885 0.030859 0.021512 0.050723
7.84268 1.43162 4.98542 0.016518 0.046022 0.043480
9.28322 13.00105 5.71151 -0.029256 -0.020837 -0.050965
3.99909 2.70281 3.02564 -0.000915 0.008839 0.081198
2.83008 3.44925 0.95168 -0.007528 0.014740 -0.051071
5.84993 1.54244 12.03759 0.009509 -0.008681 -0.098847
7.06941 0.86418 0.60699 0.020775 -0.011003 0.048266
11.24712 6.63184 10.31067 0.053765 0.035516 0.040727
3.72777 2.87781 12.18670 0.042496 -0.035985 0.120382
-----------------------------------------------------------------------------------
total drift: -0.028196 -0.045184 0.028346
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.3745454344 eV
energy without entropy= -1428.4244469679 energy(sigma->0) = -1428.39117928
d Force =-0.8662376E-01[-0.237E+00, 0.634E-01] d Energy =-0.8683517E-01 0.211E-03
d Force = 0.5613844E+01[ 0.490E+01, 0.633E+01] d Ewald = 0.5613407E+01 0.437E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.086835 1 .order 0.086624 -0.063408 0.236655
(g-gl).g = 0.634E-01 g.g = 0.634E-01 gl.gl = 0.000E+00
g(Force) = 0.634E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.21061 (harmonic = 0.21131) maximal distance =0.00180698
next E = -1428.468056 (d E = -0.00668)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8137662E-01 (-0.6577435E+00)
number of electron 692.0000046 magnetization
augmentation part 29.5165269 magnetization
free energy = -0.142845592705E+04 energy without entropy= -0.142850464772E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1600135E-01 (-0.2304706E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5156907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
0.9605
free energy = -0.142847192840E+04 energy without entropy= -0.142852167860E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2966827E-02 (-0.8906190E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5154623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
1.0483 1.6234
free energy = -0.142846896158E+04 energy without entropy= -0.142851787549E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.8530846E-03 (-0.3794565E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5159084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.0948 1.0075 0.7637
free energy = -0.142846810849E+04 energy without entropy= -0.142851744363E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.6126473E-04 (-0.9878948E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5155321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
2.3893 1.1043 1.1043 0.6371
free energy = -0.142846804723E+04 energy without entropy= -0.142851684447E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3971945E-07 (-0.2123081E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5154747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
2.2840 1.2358 1.2358 0.7350 0.6835
free energy = -0.142846804727E+04 energy without entropy= -0.142851687166E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1074249E-04 (-0.3950387E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5155828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
2.4428 1.4147 1.4147 0.6375 0.8981 0.8981
free energy = -0.142846803652E+04 energy without entropy= -0.142851682020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.2956287E-05 (-0.1189161E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5155828 magnetization
free energy = -0.142846803357E+04 energy without entropy= -0.142851675891E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1254 2 -55.2084 3 -55.2286 4 -57.1476 5 -55.0736
6 -55.2765 7 -55.2913 8 -55.1760 9 -57.2127 10 -57.2394
11 -55.3294 12 -54.4151 13 -54.2976 14 -55.8454 15 -54.3533
16 -54.4663 17 -55.6598 18 -54.2422 19 -54.3423 20 -55.3876
21 -54.3963 22 -54.2313 23 -57.4012 24 -55.5130 25 -55.5111
26 -57.4458 27 -55.4130 28 -55.5201 29 -55.4860 30 -55.3316
31 -57.3817 32 -57.4299 33 -55.3034 34 -54.1042 35 -54.0558
36 -55.4133 37 -53.8604 38 -54.1237 39 -55.5624 40 -54.1298
41 -54.2956 42 -55.2426 43 -54.2578 44 -54.1144 45 -57.2945
46 -55.3198 47 -55.3994 48 -57.2849 49 -55.2667 50 -55.4713
51 -55.2401 52 -55.1884 53 -56.9270 54 -57.4835 55 -55.3573
56 -54.1894 57 -54.2791 58 -55.6853 59 -54.1622 60 -54.2605
61 -55.9699 62 -54.3741 63 -54.5489 64 -55.3963 65 -54.6577
66 -54.4989 67 -57.2075 68 -55.3843 69 -55.3855 70 -57.2749
71 -55.2246 72 -55.3287 73 -55.3741 74 -55.3057 75 -57.3157
76 -57.1639 77 -55.3006 78 -54.1592 79 -54.2127 80 -55.7405
81 -54.1228 82 -54.1760 83 -56.4364 84 -55.0111 85 -55.0010
86 -56.0180 87 -55.1645 88 -54.6077 89 -57.8547 90 -55.5826
91 -55.5875 92 -57.7010 93 -55.3990 94 -55.4250 95 -55.4057
96 -55.3861 97 -57.3338 98 -57.2821 99 -55.4297 100 -54.5270
101 -54.4164 102 -55.8453 103 -54.2966 104 -54.5015 105 -55.4557
106 -53.7829 107 -53.8426 108 -53.6427 109 -53.9762 110 -54.0402
111 -70.2546 112 -70.5935 113 -70.9001 114 -70.8631 115 -70.6722
116 -70.5464 117 -70.5814 118 -70.6824 119 -71.1591 120 -70.7795
121 -77.2391 122 -75.8249 123 -75.7953 124 -75.9200 125 -75.9823
126 -76.8526 127 -76.0705 128 -76.1629 129 -76.1198 130 -76.1314
131 -77.2796 132 -76.0746 133 -75.9217 134 -75.5086 135 -75.7356
136 -77.1874 137 -75.8353 138 -76.0086 139 -75.9999 140 -75.8677
141 -77.1302 142 -76.6880 143 -76.4351 144 -76.0565 145 -75.9787
146 -37.9489 147 -38.0963 148 -37.5965 149 -37.6071 150 -37.7308
151 -37.7408 152 -37.4658 153 -37.4906 154 -37.7357 155 -37.6335
156 -38.3989 157 -38.2043 158 -37.2723 159 -37.4031 160 -36.9422
161 -37.2682 162 -37.3234 163 -37.4077 164 -37.5656 165 -37.4273
166 -38.2688 167 -38.0965 168 -37.2275 169 -37.7041 170 -37.3927
171 -37.4236 172 -37.6058 173 -37.7061 174 -38.0181 175 -37.8493
176 -38.1546 177 -38.2466 178 -37.2590 179 -37.6671 180 -37.3639
181 -37.1945 182 -37.8498 183 -38.0855 184 -38.1705 185 -37.7344
186 -38.3106 187 -38.3452 188 -37.6984 189 -37.7398 190 -37.5940
191 -37.8076 192 -36.8785 193 -37.0333 194 -37.3323 195 -37.5699
196 -39.8489 197 -36.8028
E-fermi : -0.3759 XC(G=0): -7.3698 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9691 2.00000
2 -22.6705 2.00000
3 -22.6402 2.00000
4 -22.6103 2.00000
5 -22.5825 2.00000
6 -22.5725 2.00000
7 -22.5610 2.00000
8 -22.5180 2.00000
9 -22.4536 2.00000
10 -22.4220 2.00000
11 -22.3813 2.00000
12 -22.3773 2.00000
13 -22.3306 2.00000
14 -22.2872 2.00000
15 -22.2086 2.00000
16 -22.0741 2.00000
17 -22.0607 2.00000
18 -21.9671 2.00000
19 -21.9118 2.00000
20 -21.8696 2.00000
21 -21.8626 2.00000
22 -21.8436 2.00000
23 -21.7773 2.00000
24 -21.7193 2.00000
25 -21.4693 2.00000
26 -20.2560 2.00000
27 -19.9478 2.00000
28 -19.8854 2.00000
29 -19.8613 2.00000
30 -19.7471 2.00000
31 -19.7211 2.00000
32 -19.7066 2.00000
33 -19.6662 2.00000
34 -19.6240 2.00000
35 -19.3812 2.00000
36 -18.1375 2.00000
37 -18.1036 2.00000
38 -17.9452 2.00000
39 -17.9033 2.00000
40 -17.7456 2.00000
41 -17.2648 2.00000
42 -17.1129 2.00000
43 -17.0979 2.00000
44 -16.9610 2.00000
45 -16.8860 2.00000
46 -16.8250 2.00000
47 -16.7513 2.00000
48 -16.6710 2.00000
49 -16.5768 2.00000
50 -16.3896 2.00000
51 -15.9995 2.00000
52 -15.9433 2.00000
53 -15.8392 2.00000
54 -15.7314 2.00000
55 -15.6081 2.00000
56 -15.3428 2.00000
57 -15.2579 2.00000
58 -15.2435 2.00000
59 -15.0392 2.00000
60 -15.0038 2.00000
61 -14.9666 2.00000
62 -14.7651 2.00000
63 -14.7327 2.00000
64 -14.7048 2.00000
65 -14.4023 2.00000
66 -14.3257 2.00000
67 -14.2673 2.00000
68 -14.1981 2.00000
69 -14.1795 2.00000
70 -14.1559 2.00000
71 -14.0654 2.00000
72 -14.0083 2.00000
73 -13.9693 2.00000
74 -13.9511 2.00000
75 -13.9091 2.00000
76 -13.8501 2.00000
77 -13.6949 2.00000
78 -13.6381 2.00000
79 -13.4724 2.00000
80 -13.3599 2.00000
81 -13.0208 2.00000
82 -12.9072 2.00000
83 -12.8723 2.00000
84 -12.7751 2.00000
85 -12.6414 2.00000
86 -12.5652 2.00000
87 -12.5184 2.00000
88 -12.4739 2.00000
89 -12.4280 2.00000
90 -12.2615 2.00000
91 -12.1566 2.00000
92 -11.9857 2.00000
93 -11.9575 2.00000
94 -11.7357 2.00000
95 -11.6730 2.00000
96 -11.6022 2.00000
97 -11.4422 2.00000
98 -11.4294 2.00000
99 -11.2989 2.00000
100 -11.1984 2.00000
101 -11.1470 2.00000
102 -11.0519 2.00000
103 -11.0231 2.00000
104 -10.9759 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 900.29908 900.29908 900.29908
Ewald -3816.42181 92.79225 -2996.86526 -198.41845 2252.80998 1111.27526
Hartree 5993.04954 9657.31214 6508.42081 -322.25666 1150.09689 214.64024
E(xc) -2772.84691 -2774.70190 -2772.52276 0.99286 5.77802 4.74345
Local -10811.35167-18475.80531-12205.09622 547.69264 -3332.06250 -1248.59978
n-local -1260.50162 -1259.07431 -1258.27912 -8.27513 0.01806 -5.93188
augment 137.04877 139.30041 140.78787 -0.35641 2.30391 0.33482
Kinetic 11612.24629 11705.50861 11665.49094 -16.65368 -80.69306 -65.96192
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4783294 -14.3690217 -17.7646684 2.7251794 -1.7486976 10.5001751
in kB -12.1116055 -9.4181632 -11.6438370 1.7862165 -1.1461823 6.8823309
external PRESSURE = -11.0578685 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.454E+02 -.283E+02 -.232E+02 -.497E+02 0.299E+02 0.267E+02 0.430E+01 -.154E+01 -.357E+01 -.585E-03 -.347E-03 0.285E-03
0.753E+02 -.201E+01 0.945E+01 -.809E+02 0.162E+01 -.111E+02 0.561E+01 0.381E+00 0.165E+01 -.457E-03 -.412E-03 0.170E-03
-.519E+02 -.367E+02 0.301E+02 0.566E+02 0.403E+02 -.303E+02 -.468E+01 -.362E+01 0.283E+00 0.591E-03 -.229E-03 0.830E-03
0.481E+02 0.326E+02 -.627E+01 -.527E+02 -.363E+02 0.650E+01 0.468E+01 0.361E+01 -.250E+00 0.191E-03 -.519E-03 0.632E-04
0.654E+02 0.178E+02 0.126E+02 -.696E+02 -.200E+02 -.164E+02 0.418E+01 0.218E+01 0.376E+01 -.276E-03 -.171E-03 -.724E-04
0.653E+02 0.124E+02 -.877E+01 -.708E+02 -.126E+02 0.103E+02 0.555E+01 0.230E+00 -.158E+01 -.566E-03 0.237E-03 0.381E-03
-.622E+02 -.323E+02 -.494E+02 0.663E+02 0.340E+02 0.533E+02 -.404E+01 -.168E+01 -.384E+01 0.218E-03 0.340E-03 -.448E-03
-.709E+02 -.837E+01 -.314E+02 0.766E+02 0.814E+01 0.301E+02 -.575E+01 0.235E+00 0.136E+01 0.903E-03 -.120E-03 -.101E-02
0.113E+02 -.724E+01 0.421E+02 -.105E+02 0.756E+01 -.480E+02 -.787E+00 -.299E+00 0.587E+01 -.377E-03 0.462E-03 0.448E-03
0.483E+02 -.340E+02 0.471E+02 -.521E+02 0.368E+02 -.505E+02 0.385E+01 -.284E+01 0.331E+01 -.658E-04 0.805E-04 0.440E-03
-.139E+01 0.147E+02 -.593E+02 0.927E+00 -.145E+02 0.650E+02 0.491E+00 -.239E+00 -.568E+01 -.610E-03 0.247E-03 -.418E-03
-.372E+02 0.289E+02 -.382E+02 0.412E+02 -.316E+02 0.414E+02 -.399E+01 0.268E+01 -.319E+01 -.797E-03 0.274E-03 0.670E-04
-.402E+02 -.252E+02 -.953E+01 0.449E+02 0.288E+02 0.962E+01 -.473E+01 -.359E+01 -.720E-01 -.488E-03 -.124E-03 0.831E-04
0.555E+02 0.320E+02 0.182E+02 -.603E+02 -.353E+02 -.183E+02 0.485E+01 0.337E+01 0.851E-01 0.461E-03 0.369E-03 0.303E-03
0.413E+02 0.311E+02 0.386E+02 -.445E+02 -.356E+02 -.410E+02 0.322E+01 0.446E+01 0.244E+01 0.699E-03 0.233E-03 0.271E-03
0.478E+02 0.297E+02 0.110E+02 -.537E+02 -.297E+02 -.118E+02 0.590E+01 0.334E-01 0.817E+00 0.131E-02 -.505E-03 -.758E-05
-.456E+02 -.330E+02 -.475E+02 0.484E+02 0.373E+02 0.503E+02 -.281E+01 -.429E+01 -.279E+01 -.436E-03 -.710E-03 -.826E-03
-.680E+02 -.686E+01 -.521E+02 0.738E+02 0.620E+01 0.537E+02 -.577E+01 0.670E+00 -.154E+01 -.838E-03 -.186E-03 -.596E-03
0.661E+01 -.259E+02 -.576E+02 -.830E+01 0.275E+02 0.627E+02 0.173E+01 -.165E+01 -.516E+01 0.760E-03 0.232E-03 -.184E-03
0.733E+02 0.117E+02 -.891E-01 -.790E+02 -.125E+02 0.121E+01 0.571E+01 0.808E+00 -.114E+01 0.418E-03 0.854E-04 0.179E-04
-.340E+02 -.270E+02 0.651E+02 0.356E+02 0.294E+02 -.703E+02 -.155E+01 -.248E+01 0.514E+01 0.679E-03 0.546E-03 0.452E-03
-.413E+02 -.186E+02 0.139E+02 0.470E+02 0.197E+02 -.148E+02 -.576E+01 -.112E+01 0.101E+01 0.344E-03 0.236E-03 0.180E-03
-.409E+02 0.215E+02 0.633E+02 0.432E+02 -.229E+02 -.685E+02 -.234E+01 0.135E+01 0.522E+01 -.262E-03 0.320E-03 0.442E-04
0.243E+02 -.179E+02 -.569E+02 -.267E+02 0.192E+02 0.620E+02 0.241E+01 -.138E+01 -.520E+01 -.461E-05 0.266E-03 -.205E-03
0.228E+02 0.498E+02 0.550E+02 -.229E+02 -.548E+02 -.580E+02 0.349E-01 0.505E+01 0.300E+01 -.611E-05 -.235E-03 0.104E-03
0.381E+02 0.215E+02 0.615E+02 -.416E+02 -.222E+02 -.662E+02 0.354E+01 0.635E+00 0.465E+01 -.274E-04 -.828E-04 -.816E-05
0.244E-01 -.463E+02 -.373E+02 -.137E+00 0.514E+02 0.402E+02 0.125E+00 -.508E+01 -.295E+01 -.415E-03 0.257E-03 -.416E-04
-.276E+02 -.339E+02 -.468E+02 0.309E+02 0.344E+02 0.517E+02 -.335E+01 -.504E+00 -.479E+01 -.380E-03 -.158E-03 -.209E-04
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.211E+01 -.136E+01 -.533E+01 0.868E-03 0.477E-03 0.102E-03
0.440E+02 -.293E+02 -.181E+02 -.488E+02 0.323E+02 0.185E+02 0.484E+01 -.308E+01 -.454E+00 0.444E-03 0.351E-03 -.523E-03
-.146E+02 0.259E+02 0.248E+02 0.168E+02 -.274E+02 -.299E+02 -.223E+01 0.151E+01 0.505E+01 -.713E-03 -.385E-03 -.298E-03
-.399E+02 0.358E+02 0.209E+02 0.448E+02 -.387E+02 -.214E+02 -.494E+01 0.292E+01 0.495E+00 -.446E-03 -.442E-04 0.112E-03
0.565E+02 0.242E+01 0.315E+02 -.622E+02 -.429E+01 -.359E+02 0.562E+01 0.186E+01 0.433E+01 0.556E-03 0.495E-03 0.103E-03
0.911E+01 -.183E+02 0.177E+02 -.120E+02 0.201E+02 -.226E+02 0.290E+01 -.184E+01 0.487E+01 -.213E-03 -.219E-03 -.461E-03
-----------------------------------------------------------------------------------------------
0.851E+01 0.447E+01 0.602E+02 -.465E-12 -.137E-11 0.270E-12 -.857E+01 -.451E+01 -.602E+02 0.938E-02 -.818E-02 0.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57113 5.99144 11.83574 -0.002806 0.009915 -0.007794
0.26553 6.68944 12.46394 0.015595 -0.024614 0.019834
0.35467 7.96329 11.88620 -0.006329 0.000344 -0.004310
12.74744 8.07968 10.82482 -0.029598 0.021292 -0.032847
1.27643 8.90694 12.32081 -0.003342 -0.006795 -0.012937
2.08625 8.48918 13.36794 0.006554 0.003302 -0.029479
2.04452 7.20584 0.45568 0.019675 -0.011586 0.005095
1.13796 6.25335 0.01090 0.011232 -0.004974 0.006027
2.89370 7.17279 1.66956 0.028096 -0.014497 0.039152
3.01336 9.31818 0.73648 0.026716 -0.004676 0.019035
3.65150 9.06594 3.10179 0.016601 0.008993 0.020186
4.58519 10.09112 3.23984 -0.025130 -0.000091 0.055060
4.66575 10.80284 4.43860 0.005329 0.015463 0.004986
3.81012 10.46839 5.48764 -0.013161 -0.000445 0.009726
2.88120 9.42779 5.35722 0.024927 0.009842 -0.045957
2.80330 8.72780 4.16677 -0.010170 -0.003091 0.008010
4.44740 12.27032 7.00556 0.001166 -0.010342 0.001742
5.83585 12.37179 7.03251 -0.015995 0.026087 0.011016
6.41617 0.03200 7.60424 0.007024 -0.003179 -0.000255
5.60524 1.03840 8.13188 -0.012760 0.007769 -0.007780
4.21244 0.94406 8.06046 0.006875 -0.023993 -0.012581
3.63936 13.29161 7.49260 -0.005712 0.006630 0.004836
7.15700 2.06252 9.82390 0.038975 -0.036592 0.028762
7.27311 3.43098 10.39592 0.018471 0.008454 0.028912
6.31334 4.24528 9.78986 -0.006455 -0.021870 -0.013382
5.63157 3.44840 8.75183 -0.106138 0.034836 -0.099957
6.10659 5.57433 10.14374 -0.032320 0.003253 -0.026579
6.97882 6.05800 11.10800 -0.025763 -0.011767 -0.021023
7.95864 5.25143 11.68911 0.006007 0.023057 0.020154
8.13076 3.90832 11.37808 0.028227 -0.005232 0.030054
8.80885 6.10565 12.54014 0.121383 -0.021650 0.091621
7.16999 7.45006 11.59263 -0.038151 0.036675 -0.016076
9.22953 8.56344 12.53099 0.021365 0.007397 0.011504
10.26695 8.50375 0.03140 0.006307 0.008912 0.000433
11.25650 9.47618 0.05678 0.044947 0.001419 0.033469
11.19454 10.53069 12.61953 -0.006465 -0.010143 -0.027089
10.15856 10.63583 11.69427 -0.001707 -0.009656 -0.005165
9.17897 9.65082 11.64514 -0.042604 -0.003837 -0.045253
12.57868 11.97332 0.39365 0.023915 0.013560 -0.009370
0.44817 12.10535 0.79818 -0.034419 0.019047 0.043360
0.76216 12.50311 2.10305 0.031417 0.001262 0.026602
13.20193 12.80106 2.96282 -0.016701 -0.007844 0.033817
11.86699 12.77611 2.53719 0.037765 -0.013539 -0.042609
11.55248 12.34757 1.26430 -0.022946 0.003930 -0.010493
12.54426 12.31841 5.25899 -0.015131 -0.011819 -0.019431
12.59378 13.03247 6.53967 0.008487 0.014438 -0.040834
0.17672 0.48255 6.50482 -0.007374 0.021828 0.029524
0.66268 0.53615 5.07862 -0.050927 -0.043663 0.067033
0.59291 1.17355 7.63928 -0.003525 0.000857 0.029122
13.29400 0.96714 8.75555 -0.030908 0.014674 0.027692
12.13057 0.20230 8.73480 -0.010035 -0.007394 -0.040335
11.76833 12.89028 7.64519 0.002388 -0.006078 -0.031586
11.43318 0.30691 10.03116 0.033812 0.010753 -0.048649
0.02159 1.49365 10.20333 -0.006547 0.024513 0.022883
11.89287 1.47403 12.18763 0.012039 0.014098 0.006092
10.54391 1.48720 12.58984 -0.031555 -0.019228 -0.043675
10.20907 1.93037 0.38862 0.024200 -0.000032 -0.012395
11.18046 2.39570 1.27512 -0.020549 0.005399 -0.008389
12.52456 2.36322 0.89568 0.029509 0.021315 0.051776
12.86729 1.89470 13.11049 -0.024205 0.004605 0.013714
9.78136 3.38444 3.03946 -0.010295 0.008705 -0.018540
8.83355 4.03016 2.23892 -0.002311 0.003055 0.008874
7.76672 4.71021 2.83364 -0.037165 0.030269 -0.020486
7.63277 4.75296 4.21996 0.001976 -0.003674 0.003421
8.57662 4.09095 5.01759 -0.004211 0.004826 -0.012644
9.63725 3.40710 4.43529 0.037901 -0.023011 0.008277
5.39633 5.37833 5.39265 -0.018092 -0.033106 -0.005854
5.11875 6.51891 6.34161 0.030867 -0.010375 -0.023122
6.22908 7.37250 6.32871 -0.009608 0.015569 0.010135
7.17456 6.88464 5.29704 -0.078345 -0.016442 0.033995
6.37340 8.45241 7.19720 -0.011941 0.013329 0.013062
5.30351 8.65981 8.05855 -0.028674 0.007890 0.017884
4.14892 7.87478 8.02254 0.005848 -0.010005 -0.030905
4.02569 6.77129 7.17433 0.011951 -0.015639 -0.023932
3.14442 8.49934 8.93450 0.044318 -0.000873 -0.025402
5.10293 9.75872 9.03461 0.030317 0.034338 0.001860
3.03817 10.78954 10.00909 0.007737 -0.004176 -0.016860
1.67411 10.94438 9.74133 -0.004035 -0.026444 -0.019724
1.00439 12.11252 10.09430 -0.023481 -0.002560 -0.007393
1.70641 13.19351 10.63302 0.004924 -0.009946 -0.003455
3.03617 12.99625 11.01691 0.011017 0.013340 0.010512
3.69405 11.80017 10.73208 0.028614 -0.011229 -0.001732
1.46594 3.64626 10.05148 0.077682 -0.005126 0.085679
0.06690 3.06788 10.20761 0.010156 0.008772 0.000766
12.54418 3.59460 9.18655 -0.012698 -0.015911 0.001074
12.94580 4.30719 8.10873 -0.010612 0.006507 -0.038680
0.88397 4.53268 7.86086 0.001580 -0.027865 0.033584
1.83889 4.18818 8.75396 -0.030503 -0.015258 -0.014628
11.05745 5.87126 7.90213 0.048075 0.003556 -0.119989
10.85345 6.99722 6.98590 0.005908 -0.001803 0.003767
11.50141 6.71178 5.77341 -0.009040 0.015434 0.000226
12.28962 5.46720 5.95843 -0.092068 0.059346 0.082126
11.38046 7.53764 4.65825 -0.016303 0.016592 0.035120
10.62151 8.68387 4.87605 -0.004078 0.001561 0.012424
10.09604 9.01602 6.12794 0.013078 -0.010382 0.019045
10.17034 8.18006 7.22989 0.018384 -0.018862 -0.028639
9.31970 10.26474 6.00601 0.047421 -0.054691 -0.062337
10.09098 9.66754 3.89755 -0.017536 0.017298 0.053020
8.60664 11.69608 4.12519 0.004196 -0.007918 -0.014410
7.81412 11.58311 2.98055 -0.004802 0.009928 -0.000712
7.02035 12.65408 2.57270 -0.031497 0.000794 -0.035645
7.02121 0.36915 3.32013 0.008919 0.011040 0.015576
7.85899 0.49554 4.43143 0.008000 -0.005848 0.007796
8.65184 12.90600 4.82794 0.030997 0.001962 0.044392
5.57782 1.72961 1.92910 -0.001092 -0.000980 0.014083
4.38913 2.45686 2.03848 0.008040 -0.005043 -0.044191
3.75020 2.86846 0.87245 0.002149 0.000637 0.000551
4.24578 2.55012 13.08842 -0.021921 0.013088 -0.040280
5.43013 1.81846 13.00332 -0.010129 0.004582 0.037225
6.13334 1.41447 0.68638 -0.011076 0.004176 -0.004673
12.03385 6.88500 10.92090 -0.049673 -0.000476 -0.026630
3.39367 8.49071 1.82803 0.019017 -0.011969 0.054007
6.16426 2.14915 8.81730 0.006384 0.012364 -0.015468
8.37168 7.44279 12.34073 0.000393 0.000222 -0.003647
13.37791 13.01516 4.36188 0.016060 -0.026157 0.024725
12.25565 1.05366 10.87252 -0.003434 0.019691 -0.007993
6.70755 5.63154 4.87970 -0.020230 -0.004605 -0.002194
3.74459 9.66688 9.47165 0.024565 -0.007204 -0.021129
12.02801 5.03710 7.30541 -0.019145 -0.020516 -0.002832
9.29917 10.57776 4.64297 0.007780 0.014726 0.008840
3.76724 11.09574 6.70854 0.011703 0.007576 -0.027390
12.14537 4.87021 12.08256 -0.005915 -0.008490 -0.001613
12.50539 8.98716 10.04110 -0.013624 -0.017591 -0.007508
3.09323 6.24015 2.43304 0.008338 0.016867 0.018233
3.32147 10.49139 0.59672 -0.003558 -0.004892 0.001932
12.22323 11.47506 12.60969 -0.028683 -0.018205 0.009492
7.74003 1.04688 10.16283 0.007798 0.011825 0.027077
4.77513 3.82569 7.96278 0.002604 -0.014426 0.001466
9.72854 5.74337 13.25706 -0.001398 0.019579 -0.000933
6.45601 8.41998 11.38507 -0.011798 -0.003032 -0.018864
10.92935 2.76983 2.58876 0.026321 0.005724 0.028057
11.93493 11.28461 5.01940 0.014204 -0.001450 -0.025541
1.49062 1.27202 4.57427 0.016466 0.017027 0.020643
10.32492 13.31383 10.28477 -0.002673 -0.014684 -0.039025
2.22759 3.72000 11.02293 -0.000600 0.004056 -0.016754
1.20692 1.01175 10.83801 0.028635 -0.007738 0.037904
4.69756 4.42855 5.10640 0.006942 0.002604 -0.009695
8.16857 7.44238 4.85380 -0.001775 0.027098 0.014192
2.00578 8.09954 9.14799 0.001505 -0.021437 -0.011548
5.91610 10.59847 9.37405 -0.024514 0.004239 0.006541
6.19351 1.44055 3.13186 0.014322 -0.013958 0.005594
10.50202 5.66554 8.97954 0.004980 -0.028233 -0.002878
13.04222 4.90650 5.18193 -0.002418 -0.015736 0.006182
8.76248 10.88151 6.91065 -0.002063 0.000281 -0.002383
10.23516 9.68614 2.69024 -0.013639 0.022171 0.000407
1.31990 9.91413 11.91431 -0.005758 0.018000 -0.015062
1.04100 5.26727 0.46401 0.005672 -0.018144 0.018873
5.22234 10.36197 2.39905 -0.029674 -0.013943 0.041222
5.37340 11.62486 4.53111 -0.006429 -0.002246 0.022431
2.20184 9.21038 6.18362 0.029291 0.012921 -0.038339
2.06289 7.93616 4.05357 0.004655 -0.000463 -0.024435
6.47995 11.56658 6.68494 -0.013163 0.012949 0.007012
7.50009 0.08830 7.68756 0.003910 0.018167 0.016380
3.58771 1.72570 8.48739 0.017408 -0.009334 -0.002466
2.56189 13.14910 7.48846 -0.001711 -0.013463 -0.004669
5.34497 6.19338 9.67538 -0.033190 0.013858 -0.033229
8.90864 3.29950 11.83573 0.038725 -0.009157 0.035848
10.28719 7.69394 0.75196 0.017998 0.001652 0.015993
12.03117 9.43124 0.81866 0.042455 0.002000 0.037779
10.11644 11.48544 11.01632 -0.012163 0.001715 -0.021993
8.37647 9.74077 10.91646 -0.043233 -0.002269 -0.047810
1.24583 11.84686 0.10019 -0.025748 0.010795 0.032203
1.80466 12.53631 2.41859 0.019367 0.008618 0.037837
11.06896 13.06732 3.22128 0.028340 -0.010191 -0.032674
10.51257 12.27769 0.95071 -0.010227 -0.011991 -0.037579
1.45674 1.83598 7.60508 -0.004853 0.002318 0.027421
10.90500 12.22249 7.67978 0.018678 0.000840 -0.026341
9.77791 1.11483 11.91384 -0.030400 -0.016760 -0.026948
9.16182 1.89165 0.68868 0.008188 -0.014742 -0.038707
13.28264 2.68242 1.61083 0.034278 0.012617 0.034130
0.45407 1.85714 12.88505 -0.005477 0.009334 0.036064
8.96819 4.06773 1.16091 -0.030257 0.016798 0.007354
7.05022 5.24603 2.21060 -0.017845 0.012343 -0.027808
8.48344 4.13945 6.10522 0.024562 -0.018882 -0.005714
10.38565 2.90173 5.04641 0.017691 -0.008824 0.024428
7.24811 9.10313 7.20250 -0.020792 0.006428 0.016915
3.13015 6.15347 7.15939 0.013563 -0.006034 -0.015419
1.10067 10.14279 9.28500 -0.029627 -0.015882 -0.012402
13.40599 12.13546 9.90329 -0.026948 -0.012051 -0.012097
3.56315 0.32830 11.53136 0.030375 0.017300 0.015519
4.73366 11.68152 11.02140 0.036573 0.004581 0.014685
13.20168 3.36670 11.18314 0.039243 0.003862 -0.012526
11.48718 3.42715 9.39271 0.019485 0.018789 -0.026882
1.16118 5.01028 6.92057 -0.036530 -0.004020 0.001514
2.89086 4.40459 8.57255 0.006479 -0.017099 0.025542
11.81827 7.28859 3.68979 -0.025918 0.013813 0.032024
9.71687 8.42534 8.19181 0.020008 -0.014256 -0.030955
7.79551 10.64482 2.42787 -0.016298 -0.009733 -0.018789
6.36650 12.53896 1.71142 -0.033606 0.001299 -0.042689
7.84229 1.43128 4.98503 0.011724 0.016826 0.017217
9.28104 13.00110 5.70855 0.039159 -0.005431 0.050212
3.99758 2.70355 3.02722 0.031223 -0.013525 -0.015860
2.82979 3.44906 0.95273 0.004232 0.007067 -0.032612
5.85143 1.54145 12.03574 -0.029446 0.018824 0.018061
7.06979 0.86395 0.60586 -0.003179 0.002546 0.033565
11.25016 6.63259 10.31319 -0.051648 -0.007827 -0.043385
3.72967 2.87695 12.18888 -0.030147 0.010036 -0.019347
-----------------------------------------------------------------------------------
total drift: -0.045441 -0.053221 0.032092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4680335672 eV
energy without entropy= -1428.5167589111 energy(sigma->0) = -1428.48427535
d Force = 0.9339943E-01[-0.140E-04, 0.187E+00] d Energy = 0.9348813E-01-0.887E-04
d Force =-0.4313032E+01[-0.476E+01,-0.387E+01] d Ewald =-0.4312823E+01-0.210E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3892060E-02 (-0.1393781E+00)
number of electron 692.0000045 magnetization
augmentation part 29.5134982 magnetization
free energy = -0.142847192858E+04 energy without entropy= -0.142852107580E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2868357E-02 (-0.3733582E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5139546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8061
0.8061
free energy = -0.142847479694E+04 energy without entropy= -0.142852373704E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.4005849E-03 (-0.1298023E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5136155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
0.9397 1.6300
free energy = -0.142847439636E+04 energy without entropy= -0.142852356836E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.8065771E-04 (-0.1077635E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5138903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
2.2220 0.8732 0.8732
free energy = -0.142847431570E+04 energy without entropy= -0.142852367569E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1377506E-05 (-0.1842274E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5137991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
2.3759 0.9394 0.9394 0.7771
free energy = -0.142847431708E+04 energy without entropy= -0.142852382472E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1362452E-05 (-0.3291676E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5137991 magnetization
free energy = -0.142847431571E+04 energy without entropy= -0.142852379943E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1249 2 -55.2104 3 -55.2295 4 -57.1464 5 -55.0745
6 -55.2780 7 -55.2918 8 -55.1773 9 -57.2127 10 -57.2415
11 -55.3230 12 -54.4085 13 -54.2911 14 -55.8399 15 -54.3460
16 -54.4609 17 -55.6545 18 -54.2357 19 -54.3357 20 -55.3773
21 -54.3900 22 -54.2267 23 -57.4023 24 -55.5118 25 -55.5085
26 -57.4489 27 -55.4110 28 -55.5192 29 -55.4834 30 -55.3299
31 -57.3872 32 -57.4305 33 -55.3015 34 -54.1048 35 -54.0589
36 -55.4174 37 -53.8621 38 -54.1253 39 -55.5667 40 -54.1345
41 -54.3013 42 -55.2498 43 -54.2615 44 -54.1202 45 -57.2975
46 -55.3219 47 -55.4032 48 -57.2843 49 -55.2698 50 -55.4746
51 -55.2454 52 -55.1903 53 -56.9311 54 -57.4834 55 -55.3632
56 -54.1950 57 -54.2844 58 -55.6897 59 -54.1686 60 -54.2651
61 -55.9723 62 -54.3758 63 -54.5507 64 -55.3977 65 -54.6580
66 -54.5003 67 -57.2082 68 -55.3836 69 -55.3858 70 -57.2715
71 -55.2237 72 -55.3269 73 -55.3745 74 -55.3052 75 -57.3125
76 -57.1644 77 -55.2993 78 -54.1597 79 -54.2131 80 -55.7394
81 -54.1218 82 -54.1768 83 -56.4437 84 -55.0138 85 -55.0090
86 -56.0277 87 -55.1695 88 -54.6119 89 -57.8501 90 -55.5818
91 -55.5877 92 -57.6954 93 -55.3983 94 -55.4247 95 -55.4055
96 -55.3858 97 -57.3302 98 -57.2793 99 -55.4332 100 -54.5309
101 -54.4186 102 -55.8490 103 -54.2975 104 -54.5057 105 -55.4533
106 -53.7827 107 -53.8425 108 -53.6427 109 -53.9752 110 -54.0404
111 -70.2454 112 -70.5907 113 -70.8778 114 -70.8462 115 -70.6810
116 -70.5507 117 -70.5814 118 -70.6810 119 -71.1808 120 -70.7932
121 -77.2365 122 -75.8230 123 -75.7982 124 -75.9213 125 -75.9867
126 -76.8570 127 -76.0811 128 -76.1851 129 -76.1445 130 -76.1389
131 -77.2854 132 -76.0788 133 -75.9100 134 -75.5096 135 -75.7497
136 -77.1825 137 -75.8409 138 -75.9983 139 -75.9935 140 -75.8739
141 -77.1301 142 -76.6682 143 -76.4125 144 -76.0413 145 -75.9681
146 -37.9488 147 -38.0969 148 -37.6010 149 -37.6089 150 -37.7343
151 -37.7395 152 -37.4614 153 -37.4867 154 -37.7373 155 -37.6311
156 -38.3962 157 -38.2001 158 -37.2712 159 -37.3964 160 -36.9371
161 -37.2615 162 -37.3310 163 -37.4072 164 -37.5740 165 -37.4271
166 -38.2683 167 -38.1021 168 -37.2244 169 -37.7067 170 -37.3887
171 -37.4233 172 -37.6082 173 -37.7046 174 -38.0169 175 -37.8422
176 -38.1507 177 -38.2436 178 -37.2539 179 -37.6635 180 -37.3545
181 -37.1857 182 -37.8657 183 -38.1076 184 -38.1713 185 -37.7360
186 -38.3138 187 -38.3486 188 -37.6929 189 -37.7309 190 -37.5867
191 -37.7977 192 -36.8792 193 -37.0343 194 -37.3361 195 -37.5714
196 -39.8262 197 -36.7973
E-fermi : -0.3779 XC(G=0): -7.3701 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9557 2.00000
2 -22.6565 2.00000
3 -22.6460 2.00000
4 -22.6227 2.00000
5 -22.5834 2.00000
6 -22.5757 2.00000
7 -22.5738 2.00000
8 -22.5142 2.00000
9 -22.4212 2.00000
10 -22.4133 2.00000
11 -22.3803 2.00000
12 -22.3729 2.00000
13 -22.3310 2.00000
14 -22.2944 2.00000
15 -22.2050 2.00000
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17 -22.0903 2.00000
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20 -21.8776 2.00000
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24 -21.7232 2.00000
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28 -19.8728 2.00000
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118 -10.1799 2.00000
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120 -10.0865 2.00000
121 -10.0384 2.00000
122 -9.9830 2.00000
123 -9.8983 2.00000
124 -9.7807 2.00000
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126 -9.5494 2.00000
127 -9.4499 2.00000
128 -9.3976 2.00000
129 -9.3056 2.00000
130 -9.1963 2.00000
131 -9.1514 2.00000
132 -9.0932 2.00000
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136 -8.8427 2.00000
137 -8.7975 2.00000
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160 -7.4023 2.00000
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162 -7.3235 2.00000
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166 -7.1363 2.00000
167 -7.1198 2.00000
168 -7.1018 2.00000
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211 -5.9840 2.00000
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216 -5.8831 2.00000
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315 -2.2109 2.00000
316 -2.1965 2.00000
317 -2.1672 2.00000
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327 -1.7522 2.00000
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329 -1.6679 2.00000
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332 -1.5411 2.00000
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339 -1.3652 2.00000
340 -1.2983 2.00000
341 -1.1873 2.00000
342 -0.8694 2.00280
343 -0.6961 2.04695
344 -0.6279 2.07073
345 -0.5342 1.97032
346 -0.5149 1.90921
347 0.5035 -0.00000
348 0.6152 -0.00000
349 0.8093 -0.00000
350 0.8665 -0.00000
351 1.0434 -0.00000
352 1.1734 -0.00000
353 1.6274 -0.00000
354 1.6531 -0.00000
355 1.7924 -0.00000
356 1.8150 -0.00000
357 1.8641 -0.00000
358 1.9421 -0.00000
359 1.9565 -0.00000
360 2.1384 -0.00000
361 2.1994 -0.00000
362 2.7033 -0.00000
363 2.9429 -0.00000
364 3.0378 -0.00000
365 3.0549 -0.00000
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380 3.8039 -0.00000
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382 4.0177 -0.00000
383 4.0991 -0.00000
384 4.2015 -0.00000
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386 4.5905 -0.00000
387 4.6273 -0.00000
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395 4.8953 -0.00000
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398 5.0151 0.00000
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400 5.0609 0.00000
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403 5.1302 0.00000
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406 5.2768 0.00000
407 5.4054 0.00000
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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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.609 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.130 -4.360 -0.449 -0.026 -0.311 -0.105 -0.003 -0.069
-4.360 2.234 0.284 0.049 0.239 0.067 0.002 0.045
-0.449 0.284 1.884 -0.200 0.249 0.204 -0.039 0.035
-0.026 0.049 -0.200 1.398 0.208 -0.039 0.119 0.027
-0.311 0.239 0.249 0.208 1.531 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.069 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3820.14186 91.28480 -2995.28007 -203.35281 2251.04675 1109.10811
Hartree 5990.49082 9655.34143 6509.61508 -324.30722 1149.65850 215.44315
E(xc) -2772.77186 -2774.62223 -2772.44826 0.98555 5.77360 4.75503
Local -10805.25551-18472.20216-12208.02709 554.09354 -3330.08446 -1248.00723
n-local -1260.32983 -1259.01177 -1258.15283 -8.25276 0.01868 -5.68069
augment 137.05828 139.30398 140.80636 -0.35128 2.30001 0.31245
Kinetic 11611.59900 11705.05712 11665.12667 -16.35669 -80.38687 -68.32221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0518672 -14.5497492 -18.0610523 2.4583311 -1.6737889 7.6086079
in kB -12.4875304 -9.5366209 -11.8381016 1.6113111 -1.0970835 4.9870557
external PRESSURE = -11.2874176 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 -.129E+02 -.762E+02 0.516E+02 0.140E+02 0.785E+02 -.356E+01 -.113E+01 -.226E+01 -.981E-03 -.420E-02 0.433E-03
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-----------------------------------------------------------------------------------------------
0.829E+01 0.454E+01 0.604E+02 0.712E-12 0.437E-12 -.359E-12 -.832E+01 -.462E+01 -.604E+02 -.154E-01 0.731E-02 0.175E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57092 5.99154 11.83548 -0.032122 0.005723 -0.027472
0.26599 6.68865 12.46438 0.000704 -0.003058 -0.001285
0.35429 7.96288 11.88615 -0.018536 0.004179 -0.020397
12.74612 8.08019 10.82369 -0.020001 -0.053452 0.019211
1.27592 8.90729 12.31945 0.029217 -0.034183 0.035627
2.08693 8.48876 13.36706 0.015551 0.018077 -0.009989
2.04554 7.20563 0.45573 0.027739 -0.010409 0.017065
1.13883 6.25259 0.01176 -0.003773 0.008402 -0.015060
2.89507 7.17255 1.67118 0.003016 0.029132 -0.010834
3.01476 9.31795 0.73745 -0.002837 -0.037097 0.010131
3.65159 9.06596 3.10362 0.040488 0.012394 -0.022701
4.58438 10.09127 3.24194 -0.018378 0.000295 0.053317
4.66529 10.80347 4.44000 0.033866 0.017727 -0.043951
3.81027 10.46877 5.48726 -0.028430 -0.004635 0.028512
2.88198 9.42820 5.35562 0.019396 0.013716 -0.024595
2.80351 8.72784 4.16600 -0.047918 -0.024872 0.056403
4.44692 12.27022 7.00588 0.026955 -0.008507 -0.016249
5.83513 12.37251 7.03278 0.007142 0.028437 0.017883
6.41628 0.03266 7.60465 0.008590 -0.038410 -0.021237
5.60499 1.03826 8.13121 0.015276 0.044296 0.021617
4.21278 0.94351 8.06018 -0.010949 -0.033719 -0.018974
3.63924 13.29108 7.49240 -0.021886 0.027887 0.017356
7.15866 2.06143 9.82523 -0.054770 0.079818 -0.029467
7.27386 3.43090 10.39703 -0.000583 0.024928 0.012648
6.31277 4.24482 9.78920 -0.010780 -0.041617 -0.027966
5.62798 3.44949 8.74844 0.139334 -0.067753 0.111935
6.10462 5.57373 10.14181 0.022637 0.032657 0.034631
6.97768 6.05784 11.10724 0.006002 -0.013556 0.001806
7.95918 5.25206 11.69018 0.008837 0.032123 0.021826
8.13250 3.90872 11.38013 -0.020059 -0.019542 -0.019933
8.81306 6.10512 12.54323 -0.148973 0.059439 -0.103709
7.16842 7.45134 11.59192 0.045669 -0.073672 0.008726
9.22986 8.56391 12.53078 0.019116 0.005165 0.014595
10.26816 8.50428 0.03217 -0.022525 0.008808 -0.029036
11.25822 9.47630 0.05794 0.038933 -0.002747 0.031599
11.19501 10.52997 12.61895 -0.055306 -0.030181 -0.017939
10.15760 10.63531 11.69331 0.022057 -0.007707 0.006426
9.17737 9.65063 11.64329 -0.024275 0.000628 -0.029415
12.57848 11.97433 0.39383 0.029647 -0.026550 -0.053716
0.44739 12.10610 0.79972 -0.020818 0.028150 0.068043
0.76269 12.50352 2.10543 0.055549 -0.018413 -0.036156
13.20252 12.80045 2.96390 -0.038727 0.002594 0.038807
11.86791 12.77574 2.53576 0.048828 -0.019344 -0.042106
11.55235 12.34730 1.26262 -0.061177 0.031717 0.049998
12.54369 12.31818 5.25797 0.004527 -0.001076 0.016025
12.59363 13.03310 6.53839 0.012946 0.002222 -0.046311
0.17628 0.48345 6.50574 -0.012034 0.012261 0.055717
0.66119 0.53489 5.08133 0.083304 0.073787 -0.026320
0.59248 1.17372 7.64186 0.016476 0.001351 -0.055794
13.29287 0.96801 8.75622 -0.025322 0.003850 0.051916
12.12990 0.20209 8.73331 0.023635 0.002227 -0.052969
11.76894 12.88976 7.64236 -0.022526 0.024662 0.063278
11.43410 0.30707 10.02871 -0.031155 -0.001452 0.016401
0.02113 1.49512 10.20456 0.017882 -0.020353 0.011176
11.89226 1.47441 12.18740 0.042950 0.021336 0.025736
10.54312 1.48662 12.58836 -0.037763 -0.027347 -0.059894
10.20941 1.92980 0.38684 0.045746 0.030995 0.057998
11.18075 2.39633 1.27523 -0.038880 -0.010149 -0.010232
12.52518 2.36395 0.89755 0.039940 0.024288 0.053743
12.86676 1.89539 13.11225 -0.034558 -0.015288 -0.039106
9.78180 3.38426 3.03903 -0.050722 0.039004 0.012406
8.83206 4.03124 2.23913 0.073900 -0.047169 0.008906
7.76576 4.71111 2.83278 -0.063030 0.043272 0.007952
7.63221 4.75332 4.21935 0.038755 -0.023141 0.032308
8.57769 4.09032 5.01727 -0.062553 0.045487 -0.035122
9.63810 3.40663 4.43558 0.055131 -0.033869 -0.006700
5.39573 5.37721 5.39261 0.027620 0.015159 -0.007870
5.11958 6.51837 6.34087 0.019542 -0.011485 -0.017700
6.22884 7.37312 6.32889 -0.036869 0.017659 0.039367
7.17184 6.88456 5.29821 0.053081 0.021392 -0.025920
6.37194 8.45336 7.19865 0.044216 -0.021537 -0.053289
5.30287 8.66021 8.05898 -0.020094 0.005697 0.011994
4.14901 7.87443 8.02118 0.011033 -0.017220 -0.031678
4.02708 6.77018 7.17242 -0.044041 0.020303 0.033062
3.14583 8.49911 8.93343 -0.016432 -0.023324 -0.016709
5.10386 9.75981 9.03437 -0.034876 -0.029982 -0.009635
3.03884 10.78888 10.00803 -0.019054 0.032615 0.004108
1.67335 10.94363 9.74046 0.039207 -0.034205 -0.015269
1.00340 12.11166 10.09368 0.001896 0.035333 0.010822
1.70636 13.19347 10.63286 0.036381 -0.054562 0.002802
3.03720 12.99643 11.01741 -0.011392 0.012772 0.000300
3.69524 11.80021 10.73218 0.023515 -0.034875 -0.015490
1.46832 3.64597 10.05362 -0.016094 -0.006145 -0.013356
0.06747 3.06819 10.20821 0.026231 0.005495 -0.046124
12.54344 3.59437 9.18566 0.082027 -0.006438 0.013707
12.94535 4.30676 8.10779 -0.022833 -0.006110 -0.011647
0.88309 4.53186 7.86125 0.027814 -0.024890 0.038312
1.83864 4.18703 8.75428 -0.023478 -0.005630 -0.004854
11.05900 5.87089 7.89806 -0.069917 -0.019378 0.122171
10.85405 6.99705 6.98550 -0.011159 0.017989 0.007511
11.50066 6.71261 5.77413 0.006325 0.014502 -0.030311
12.28631 5.46912 5.96134 0.101201 -0.084786 -0.119809
11.37966 7.53869 4.65958 0.005734 -0.013619 0.011255
10.62121 8.68383 4.87738 -0.002641 0.026445 -0.047686
10.09701 9.01536 6.12824 -0.007138 0.008477 0.017240
10.17113 8.17907 7.22887 0.000670 0.000193 0.012167
9.32126 10.26289 6.00403 -0.037542 0.043661 0.086001
10.09008 9.66856 3.89945 0.019962 -0.010025 -0.073892
8.60732 11.69607 4.12531 -0.034598 0.025465 -0.036152
7.81344 11.58329 2.97973 0.013090 0.017958 0.029456
7.01896 12.65455 2.57142 -0.012639 -0.022739 -0.026116
7.02115 0.36946 3.32007 0.047922 -0.029449 0.041632
7.85983 0.49545 4.43251 -0.002158 -0.014064 -0.012724
8.65316 12.90574 4.82966 0.024770 0.014148 0.038279
5.57785 1.72950 1.92893 0.015658 -0.012108 0.063325
4.38992 2.45637 2.03733 -0.031534 0.020467 -0.053899
3.75013 2.86859 0.87089 0.001601 0.000908 0.066445
4.24478 2.55071 13.08769 -0.013233 0.006107 -0.080881
5.42911 1.81899 13.00395 0.008597 -0.005865 0.072878
6.13307 1.41449 0.68767 -0.016038 0.009531 -0.086566
12.03156 6.88522 10.91968 -0.025760 -0.014821 -0.001336
3.39470 8.49005 1.83097 0.001222 0.016587 -0.048306
6.16444 2.14975 8.81635 -0.003071 -0.001255 -0.015373
8.37187 7.44308 12.34068 0.023268 -0.001427 0.020238
13.37858 13.01373 4.36351 0.005611 -0.014109 -0.024010
12.25571 1.05480 10.87218 -0.006575 0.003052 -0.022085
6.70651 5.63120 4.87958 -0.007352 0.000360 0.002568
3.74590 9.66654 9.47059 -0.011440 0.007400 -0.006212
12.02669 5.03657 7.30485 0.009320 -0.024622 -0.022647
9.29963 10.57843 4.64341 0.022130 -0.020286 -0.018012
3.76789 11.09619 6.70723 -0.014629 -0.008756 0.010259
12.14517 4.87009 12.08241 0.000737 0.007887 -0.005706
12.50450 8.98683 10.04019 -0.017433 0.028587 -0.039213
3.09378 6.24057 2.43438 0.014936 -0.034925 0.050403
3.32128 10.49121 0.59678 0.008814 -0.002782 0.014830
12.22164 11.47396 12.61005 0.035176 0.035964 0.002787
7.74085 1.04677 10.16448 0.029452 -0.043761 0.033464
4.77347 3.82571 7.96119 -0.116529 0.035699 -0.108376
9.73043 5.74363 13.25856 0.130459 -0.023153 0.098944
6.45500 8.42039 11.38396 -0.037173 0.043443 -0.021134
10.93043 2.77025 2.59032 0.003246 -0.003083 -0.038749
11.93548 11.28420 5.01800 -0.006903 -0.021406 -0.022672
1.49041 1.27196 4.57602 -0.073503 -0.064609 0.073364
10.32553 13.31338 10.28256 0.029997 0.001351 -0.042222
2.22913 3.72034 11.02404 0.038173 0.008781 0.031507
1.20868 1.01112 10.84005 -0.042919 0.028803 0.002719
4.69757 4.42818 5.10573 -0.033398 -0.042185 -0.014920
8.16717 7.44305 4.85515 -0.064601 -0.010742 0.038159
2.00668 8.09868 9.14721 0.041452 -0.000170 -0.014489
5.91541 10.59932 9.37468 0.032595 0.046964 0.015244
6.19443 1.43969 3.13242 -0.030299 0.039615 -0.019573
10.50325 5.66444 8.97747 0.041250 -0.001404 -0.091477
13.04076 4.90667 5.18363 -0.105004 0.069830 0.100536
8.76313 10.88071 6.90931 0.033676 -0.046218 -0.049128
10.23437 9.68729 2.69094 -0.019278 0.014237 0.079679
1.31961 9.91479 11.91367 -0.007927 0.014698 -0.017232
1.04129 5.26651 0.46489 0.008293 -0.015026 0.019655
5.22058 10.36115 2.40147 -0.005858 -0.002658 0.014701
5.37318 11.62483 4.53223 0.000968 0.008280 0.022870
2.20360 9.21112 6.18136 0.002251 0.004472 -0.007129
2.06298 7.93599 4.05233 0.010334 0.007729 -0.018520
6.47915 11.56741 6.68537 -0.008278 0.006937 0.003897
7.50038 0.08921 7.68840 -0.004656 0.015122 0.012959
3.58874 1.72504 8.48717 0.005021 -0.000228 0.002922
2.56178 13.14843 7.48822 -0.002085 -0.010588 -0.003303
5.34324 6.19417 9.67367 -0.020769 -0.002638 -0.027199
8.91067 3.29896 11.83757 0.022411 0.007325 0.027505
10.28809 7.69412 0.75268 0.014652 0.008401 0.011205
12.03364 9.43131 0.82090 0.011531 0.007960 0.003708
10.11585 11.48548 11.01525 -0.007853 -0.008921 -0.010227
8.37396 9.74069 10.91374 -0.010625 -0.008485 -0.015537
1.24414 11.84752 0.10215 0.000031 0.004009 0.013562
1.80597 12.53676 2.42058 -0.002003 0.006040 0.029586
11.07082 13.06667 3.21927 -0.003362 -0.000668 -0.009227
10.51175 12.27708 0.94873 0.014801 -0.008105 -0.025452
1.45655 1.83614 7.60643 -0.009567 -0.003316 0.033548
10.90590 12.22254 7.67849 0.005706 -0.013673 -0.033399
9.77597 1.11379 11.91213 -0.000655 -0.004610 -0.006113
9.16247 1.89091 0.68667 -0.004095 -0.012766 -0.030806
13.28480 2.68322 1.61293 0.000266 0.000115 0.009172
0.45364 1.85760 12.88690 -0.007901 0.008104 0.032402
8.96668 4.06855 1.16138 -0.028445 0.014475 -0.002194
7.04904 5.24687 2.20894 -0.006164 0.003808 -0.013664
8.48468 4.13851 6.10485 0.020230 -0.016018 -0.002996
10.38690 2.90106 5.04792 -0.004686 0.006832 -0.000509
7.24720 9.10354 7.20333 -0.024083 0.007946 0.019539
3.13068 6.15309 7.15863 0.023597 -0.005491 -0.020092
1.09911 10.14186 9.28431 -0.014980 -0.006401 -0.006047
13.40449 12.13487 9.90266 -0.008379 -0.012452 -0.007663
3.56478 0.32933 11.53223 0.008013 -0.010403 -0.001634
4.73574 11.68172 11.02221 0.001155 0.004807 0.002932
13.20378 3.36681 11.18225 0.011797 0.022285 0.035063
11.48832 3.42813 9.39133 -0.046174 0.004155 -0.008563
1.15923 5.00989 6.92099 -0.026007 -0.003832 -0.001095
2.89084 4.40365 8.57387 -0.001276 -0.012109 0.012355
11.81687 7.28933 3.69161 -0.017314 0.010011 0.012852
9.71799 8.42456 8.19001 0.008080 -0.010259 -0.005885
7.79468 10.64446 2.42701 -0.013750 0.004596 -0.008805
6.36457 12.53897 1.70895 -0.007252 0.008878 -0.003079
7.84288 1.43206 4.98584 0.011122 -0.001949 0.006775
9.28326 13.00087 5.71145 0.008314 -0.011836 0.007478
3.99929 2.70278 3.02612 0.019857 -0.006826 -0.007502
2.83004 3.44940 0.95110 -0.000661 0.009375 -0.024313
5.84980 1.54250 12.03701 -0.012345 0.008139 -0.007974
7.06955 0.86412 0.60755 -0.001950 0.002353 0.026110
11.24719 6.63206 10.31070 -0.009091 -0.000156 -0.012802
3.72790 2.87761 12.18746 -0.008591 -0.001885 0.006756
-----------------------------------------------------------------------------------
total drift: -0.048327 -0.065278 0.028269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4743157128 eV
energy without entropy= -1428.5237994344 energy(sigma->0) = -1428.49081029
d Force = 0.6251790E-02[-0.195E-02, 0.145E-01] d Energy = 0.6282146E-02-0.304E-04
d Force = 0.3642371E+01[ 0.360E+01, 0.369E+01] d Ewald = 0.3642370E+01 0.128E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006282 1 .order -0.006252 -0.014452 0.001949
(g-gl).g = 0.171E-01 g.g = 0.172E-01 gl.gl = 0.634E-01
g(Force) = 0.172E-01 g(Stress)= 0.000E+00 ortho = 0.177E-04
gamma = 0.27031
trial = 0.84212
opt step = 0.74206 (harmonic = 0.74206) maximal distance =0.00371591
next E = -1428.474401 (d E = -0.00637)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.7546556E-04 (-0.1953924E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5141129 magnetization
free energy = -0.142847439254E+04 energy without entropy= -0.142852388195E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3558150E-04 (-0.4900321E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5140604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7943
0.7943
free energy = -0.142847442812E+04 energy without entropy= -0.142852394543E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.6122209E-05 (-0.1575341E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5140604 magnetization
free energy = -0.142847442200E+04 energy without entropy= -0.142852394064E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1248 2 -55.2098 3 -55.2290 4 -57.1464 5 -55.0739
6 -55.2774 7 -55.2914 8 -55.1767 9 -57.2122 10 -57.2408
11 -55.3231 12 -54.4089 13 -54.2913 14 -55.8399 15 -54.3464
16 -54.4610 17 -55.6546 18 -54.2360 19 -54.3361 20 -55.3782
21 -54.3904 22 -54.2267 23 -57.4020 24 -55.5117 25 -55.5087
26 -57.4481 27 -55.4110 28 -55.5191 29 -55.4835 30 -55.3299
31 -57.3863 32 -57.4305 33 -55.3018 34 -54.1048 35 -54.0585
36 -55.4167 37 -53.8620 38 -54.1251 39 -55.5666 40 -54.1345
41 -54.3011 42 -55.2495 43 -54.2616 44 -54.1200 45 -57.2975
46 -55.3221 47 -55.4031 48 -57.2849 49 -55.2698 50 -55.4746
51 -55.2451 52 -55.1905 53 -56.9310 54 -57.4836 55 -55.3629
56 -54.1947 57 -54.2842 58 -55.6896 59 -54.1681 60 -54.2649
61 -55.9723 62 -54.3760 63 -54.5507 64 -55.3978 65 -54.6581
66 -54.5003 67 -57.2082 68 -55.3837 69 -55.3857 70 -57.2722
71 -55.2237 72 -55.3270 73 -55.3742 74 -55.3052 75 -57.3127
76 -57.1640 77 -55.2987 78 -54.1590 79 -54.2124 80 -55.7388
81 -54.1212 82 -54.1760 83 -56.4430 84 -55.0138 85 -55.0080
86 -56.0266 87 -55.1690 88 -54.6116 89 -57.8509 90 -55.5821
91 -55.5877 92 -57.6962 93 -55.3985 94 -55.4249 95 -55.4057
96 -55.3860 97 -57.3308 98 -57.2798 99 -55.4329 100 -54.5304
101 -54.4184 102 -55.8487 103 -54.2975 104 -54.5051 105 -55.4548
106 -53.7837 107 -53.8434 108 -53.6437 109 -53.9762 110 -54.0413
111 -70.2460 112 -70.5904 113 -70.8808 114 -70.8486 115 -70.6803
116 -70.5506 117 -70.5816 118 -70.6810 119 -71.1777 120 -70.7915
121 -77.2363 122 -75.8233 123 -75.7978 124 -75.9209 125 -75.9859
126 -76.8572 127 -76.0798 128 -76.1823 129 -76.1417 130 -76.1382
131 -77.2840 132 -76.0786 133 -75.9116 134 -75.5098 135 -75.7485
136 -77.1824 137 -75.8403 138 -75.9997 139 -75.9940 140 -75.8728
141 -77.1316 142 -76.6705 143 -76.4148 144 -76.0433 145 -75.9695
146 -37.9485 147 -38.0966 148 -37.6000 149 -37.6076 150 -37.7331
151 -37.7387 152 -37.4612 153 -37.4864 154 -37.7366 155 -37.6305
156 -38.3964 157 -38.2006 158 -37.2716 159 -37.3971 160 -36.9380
161 -37.2622 162 -37.3309 163 -37.4077 164 -37.5740 165 -37.4278
166 -38.2686 167 -38.1019 168 -37.2253 169 -37.7072 170 -37.3894
171 -37.4241 172 -37.6084 173 -37.7049 174 -38.0173 175 -37.8432
176 -38.1510 177 -38.2439 178 -37.2539 179 -37.6636 180 -37.3553
181 -37.1863 182 -37.8642 183 -38.1052 184 -38.1716 185 -37.7363
186 -38.3134 187 -38.3480 188 -37.6936 189 -37.7321 190 -37.5878
191 -37.7988 192 -36.8800 193 -37.0348 194 -37.3363 195 -37.5721
196 -39.8282 197 -36.7985
E-fermi : -0.3782 XC(G=0): -7.3701 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9570 2.00000
2 -22.6578 2.00000
3 -22.6446 2.00000
4 -22.6211 2.00000
5 -22.5831 2.00000
6 -22.5764 2.00000
7 -22.5724 2.00000
8 -22.5147 2.00000
9 -22.4216 2.00000
10 -22.4177 2.00000
11 -22.3797 2.00000
12 -22.3738 2.00000
13 -22.3306 2.00000
14 -22.2941 2.00000
15 -22.2053 2.00000
16 -22.0999 2.00000
17 -22.0871 2.00000
18 -21.9465 2.00000
19 -21.8967 2.00000
20 -21.8763 2.00000
21 -21.8655 2.00000
22 -21.8461 2.00000
23 -21.7735 2.00000
24 -21.7227 2.00000
25 -21.4908 2.00000
26 -20.2686 2.00000
27 -19.9356 2.00000
28 -19.8743 2.00000
29 -19.8672 2.00000
30 -19.7527 2.00000
31 -19.7188 2.00000
32 -19.7104 2.00000
33 -19.6660 2.00000
34 -19.6243 2.00000
35 -19.3666 2.00000
36 -18.1537 2.00000
37 -18.0858 2.00000
38 -17.9505 2.00000
39 -17.9046 2.00000
40 -17.7401 2.00000
41 -17.2701 2.00000
42 -17.1085 2.00000
43 -17.0932 2.00000
44 -16.9601 2.00000
45 -16.8854 2.00000
46 -16.8248 2.00000
47 -16.7437 2.00000
48 -16.6695 2.00000
49 -16.5728 2.00000
50 -16.3949 2.00000
51 -16.0077 2.00000
52 -15.9329 2.00000
53 -15.8370 2.00000
54 -15.7341 2.00000
55 -15.6020 2.00000
56 -15.3461 2.00000
57 -15.2629 2.00000
58 -15.2375 2.00000
59 -15.0408 2.00000
60 -14.9992 2.00000
61 -14.9701 2.00000
62 -14.7648 2.00000
63 -14.7352 2.00000
64 -14.6985 2.00000
65 -14.4022 2.00000
66 -14.3226 2.00000
67 -14.2675 2.00000
68 -14.1985 2.00000
69 -14.1755 2.00000
70 -14.1555 2.00000
71 -14.0643 2.00000
72 -14.0109 2.00000
73 -13.9700 2.00000
74 -13.9493 2.00000
75 -13.9072 2.00000
76 -13.8488 2.00000
77 -13.6924 2.00000
78 -13.6364 2.00000
79 -13.4709 2.00000
80 -13.3663 2.00000
81 -13.0229 2.00000
82 -12.9002 2.00000
83 -12.8744 2.00000
84 -12.7694 2.00000
85 -12.6395 2.00000
86 -12.5538 2.00000
87 -12.5229 2.00000
88 -12.4825 2.00000
89 -12.4259 2.00000
90 -12.2626 2.00000
91 -12.1603 2.00000
92 -11.9893 2.00000
93 -11.9495 2.00000
94 -11.7261 2.00000
95 -11.6744 2.00000
96 -11.5989 2.00000
97 -11.4476 2.00000
98 -11.4251 2.00000
99 -11.3060 2.00000
100 -11.1907 2.00000
101 -11.1501 2.00000
102 -11.0499 2.00000
103 -11.0224 2.00000
104 -10.9729 2.00000
105 -10.9532 2.00000
106 -10.8766 2.00000
107 -10.8114 2.00000
108 -10.6707 2.00000
109 -10.6299 2.00000
110 -10.5491 2.00000
111 -10.5272 2.00000
112 -10.5101 2.00000
113 -10.3985 2.00000
114 -10.3564 2.00000
115 -10.3110 2.00000
116 -10.2523 2.00000
117 -10.2454 2.00000
118 -10.1806 2.00000
119 -10.1664 2.00000
120 -10.0867 2.00000
121 -10.0384 2.00000
122 -9.9832 2.00000
123 -9.8985 2.00000
124 -9.7809 2.00000
125 -9.6876 2.00000
126 -9.5494 2.00000
127 -9.4501 2.00000
128 -9.3978 2.00000
129 -9.3059 2.00000
130 -9.1968 2.00000
131 -9.1516 2.00000
132 -9.0930 2.00000
133 -9.0725 2.00000
134 -9.0208 2.00000
135 -8.9288 2.00000
136 -8.8426 2.00000
137 -8.7976 2.00000
138 -8.7807 2.00000
139 -8.7700 2.00000
140 -8.6890 2.00000
141 -8.6749 2.00000
142 -8.4432 2.00000
143 -8.3804 2.00000
144 -8.3263 2.00000
145 -8.2625 2.00000
146 -8.1219 2.00000
147 -8.0855 2.00000
148 -8.0612 2.00000
149 -7.9960 2.00000
150 -7.8796 2.00000
151 -7.8458 2.00000
152 -7.8248 2.00000
153 -7.7824 2.00000
154 -7.7585 2.00000
155 -7.6905 2.00000
156 -7.6495 2.00000
157 -7.6077 2.00000
158 -7.5541 2.00000
159 -7.5092 2.00000
160 -7.4023 2.00000
161 -7.3711 2.00000
162 -7.3237 2.00000
163 -7.2778 2.00000
164 -7.1950 2.00000
165 -7.1743 2.00000
166 -7.1367 2.00000
167 -7.1200 2.00000
168 -7.1016 2.00000
169 -7.0983 2.00000
170 -7.0819 2.00000
171 -7.0314 2.00000
172 -7.0080 2.00000
173 -7.0009 2.00000
174 -6.9810 2.00000
175 -6.9404 2.00000
176 -6.9125 2.00000
177 -6.8904 2.00000
178 -6.8708 2.00000
179 -6.8327 2.00000
180 -6.8021 2.00000
181 -6.7904 2.00000
182 -6.7729 2.00000
183 -6.7265 2.00000
184 -6.7181 2.00000
185 -6.6699 2.00000
186 -6.6640 2.00000
187 -6.6342 2.00000
188 -6.6159 2.00000
189 -6.5669 2.00000
190 -6.5523 2.00000
191 -6.5004 2.00000
192 -6.4517 2.00000
193 -6.4357 2.00000
194 -6.4141 2.00000
195 -6.3750 2.00000
196 -6.3544 2.00000
197 -6.3534 2.00000
198 -6.3318 2.00000
199 -6.3121 2.00000
200 -6.2689 2.00000
201 -6.2463 2.00000
202 -6.2035 2.00000
203 -6.1721 2.00000
204 -6.1606 2.00000
205 -6.1270 2.00000
206 -6.1024 2.00000
207 -6.0853 2.00000
208 -6.0737 2.00000
209 -6.0293 2.00000
210 -6.0012 2.00000
211 -5.9838 2.00000
212 -5.9708 2.00000
213 -5.9283 2.00000
214 -5.9177 2.00000
215 -5.8967 2.00000
216 -5.8832 2.00000
217 -5.8685 2.00000
218 -5.8479 2.00000
219 -5.8296 2.00000
220 -5.8011 2.00000
221 -5.7732 2.00000
222 -5.7488 2.00000
223 -5.7308 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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
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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 900.29908 900.29908 900.29908
Ewald -3819.70090 91.46127 -2995.46929 -202.76678 2251.25573 1109.36551
Hartree 5990.81349 9655.56322 6509.46027 -324.06690 1149.68778 215.36395
E(xc) -2772.78031 -2774.63148 -2772.45667 0.98614 5.77393 4.75384
Local -10805.99821-18472.60855-12207.66668 553.33283 -3330.29298 -1248.09586
n-local -1260.35102 -1259.01847 -1258.16628 -8.25727 0.01804 -5.70933
augment 137.05763 139.30378 140.80475 -0.35229 2.30020 0.31497
Kinetic 11611.68270 11705.10972 11665.17449 -16.39185 -80.42403 -68.04492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9775391 -14.5214215 -18.0203379 2.4838806 -1.6813466 7.9481640
in kB -12.4388121 -9.5180535 -11.8114153 1.6280574 -1.1020372 5.2096174
external PRESSURE = -11.2560936 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.734E+02 0.117E+02 -.160E+00 -.791E+02 -.125E+02 0.130E+01 0.574E+01 0.807E+00 -.115E+01 0.133E-03 0.209E-03 -.317E-03
-.341E+02 -.270E+02 0.651E+02 0.356E+02 0.295E+02 -.703E+02 -.155E+01 -.248E+01 0.514E+01 -.521E-03 -.218E-03 -.281E-03
-.412E+02 -.186E+02 0.138E+02 0.470E+02 0.197E+02 -.148E+02 -.576E+01 -.112E+01 0.998E+00 -.989E-05 -.172E-03 0.203E-03
-.409E+02 0.216E+02 0.634E+02 0.432E+02 -.229E+02 -.686E+02 -.234E+01 0.135E+01 0.523E+01 -.447E-03 0.195E-03 0.346E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.622E+02 0.242E+01 -.138E+01 -.521E+01 0.297E-03 -.159E-03 -.361E-03
0.228E+02 0.497E+02 0.550E+02 -.229E+02 -.548E+02 -.580E+02 0.358E-01 0.504E+01 0.300E+01 0.177E-03 -.796E-04 -.445E-03
0.380E+02 0.215E+02 0.614E+02 -.415E+02 -.222E+02 -.660E+02 0.352E+01 0.635E+00 0.464E+01 -.170E-03 0.354E-03 -.561E-03
0.303E-01 -.462E+02 -.372E+02 -.145E+00 0.513E+02 0.402E+02 0.125E+00 -.507E+01 -.295E+01 0.367E-03 0.327E-03 0.191E-03
-.275E+02 -.339E+02 -.467E+02 0.308E+02 0.344E+02 0.515E+02 -.334E+01 -.502E+00 -.478E+01 0.466E-03 0.114E-04 0.418E-03
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.210E+01 -.135E+01 -.533E+01 0.261E-03 -.175E-03 -.280E-03
0.440E+02 -.293E+02 -.181E+02 -.488E+02 0.324E+02 0.186E+02 0.484E+01 -.308E+01 -.452E+00 0.187E-03 -.263E-03 -.533E-03
-.146E+02 0.258E+02 0.249E+02 0.169E+02 -.273E+02 -.300E+02 -.223E+01 0.151E+01 0.507E+01 -.316E-03 0.305E-03 0.380E-03
-.399E+02 0.357E+02 0.209E+02 0.449E+02 -.387E+02 -.214E+02 -.494E+01 0.292E+01 0.492E+00 -.948E-06 0.510E-04 0.378E-03
0.564E+02 0.238E+01 0.314E+02 -.620E+02 -.423E+01 -.357E+02 0.559E+01 0.185E+01 0.431E+01 -.269E-03 0.104E-03 -.234E-03
0.900E+01 -.182E+02 0.177E+02 -.119E+02 0.201E+02 -.225E+02 0.289E+01 -.184E+01 0.486E+01 -.867E-04 0.539E-04 0.305E-03
-----------------------------------------------------------------------------------------------
0.830E+01 0.454E+01 0.604E+02 0.572E-12 -.394E-12 0.373E-12 -.835E+01 -.460E+01 -.604E+02 0.442E-02 -.395E-02 -.935E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57094 5.99152 11.83551 -0.028614 0.007041 -0.025559
0.26593 6.68874 12.46433 0.002567 -0.005764 0.001262
0.35434 7.96293 11.88615 -0.017296 0.003655 -0.018619
12.74628 8.08013 10.82382 -0.021121 -0.045376 0.013047
1.27598 8.90725 12.31961 0.025495 -0.030723 0.030369
2.08685 8.48881 13.36716 0.014475 0.016397 -0.012412
2.04542 7.20566 0.45573 0.026883 -0.010616 0.015817
1.13873 6.25268 0.01166 -0.002002 0.006790 -0.012584
2.89490 7.17258 1.67099 0.005781 0.024376 -0.004963
3.01459 9.31798 0.73734 -0.000078 -0.034624 0.011396
3.65158 9.06596 3.10340 0.037876 0.012249 -0.017367
4.58447 10.09125 3.24169 -0.019671 0.000198 0.053421
4.66535 10.80339 4.43983 0.030301 0.017339 -0.038058
3.81025 10.46873 5.48731 -0.026734 -0.004238 0.025861
2.88189 9.42815 5.35581 0.020303 0.013558 -0.027162
2.80348 8.72783 4.16609 -0.043224 -0.021662 0.050828
4.44698 12.27023 7.00584 0.023868 -0.008731 -0.014145
5.83522 12.37242 7.03274 0.004051 0.028189 0.017196
6.41627 0.03258 7.60460 0.008381 -0.034221 -0.018759
5.60502 1.03828 8.13129 0.011874 0.040024 0.018096
4.21274 0.94358 8.06022 -0.008680 -0.032637 -0.018189
3.63925 13.29114 7.49243 -0.019874 0.025336 0.015780
7.15846 2.06156 9.82507 -0.044182 0.066648 -0.023002
7.27378 3.43091 10.39690 0.001722 0.023028 0.014741
6.31284 4.24487 9.78928 -0.010336 -0.039717 -0.026521
5.62841 3.44936 8.74885 0.111240 -0.056417 0.087402
6.10486 5.57380 10.14204 0.015974 0.029206 0.027364
6.97782 6.05786 11.10733 0.002579 -0.013399 -0.001007
7.95912 5.25199 11.69005 0.008570 0.031530 0.021832
8.13229 3.90868 11.37988 -0.014690 -0.018057 -0.014872
8.81256 6.10518 12.54286 -0.117634 0.050085 -0.080986
7.16861 7.45119 11.59200 0.036067 -0.061149 0.006079
9.22982 8.56385 12.53081 0.019378 0.005183 0.014331
10.26802 8.50422 0.03208 -0.018814 0.008864 -0.025540
11.25801 9.47628 0.05780 0.039828 -0.002517 0.032504
11.19495 10.53006 12.61902 -0.049722 -0.027704 -0.019184
10.15772 10.63537 11.69343 0.019962 -0.007460 0.004855
9.17756 9.65065 11.64351 -0.026603 0.000425 -0.031524
12.57850 11.97421 0.39381 0.028748 -0.021986 -0.049107
0.44749 12.10601 0.79954 -0.021939 0.027372 0.065481
0.76262 12.50347 2.10515 0.052894 -0.016240 -0.029144
13.20245 12.80052 2.96377 -0.036245 0.001396 0.038697
11.86780 12.77579 2.53593 0.047572 -0.018542 -0.041337
11.55237 12.34733 1.26282 -0.057082 0.028476 0.043328
12.54376 12.31820 5.25809 0.002191 -0.002301 0.011837
12.59364 13.03302 6.53854 0.012610 0.003628 -0.046056
0.17633 0.48335 6.50563 -0.011466 0.013625 0.052984
0.66137 0.53504 5.08101 0.068188 0.060759 -0.015086
0.59253 1.17370 7.64155 0.014149 0.001288 -0.045785
13.29301 0.96791 8.75614 -0.025628 0.005024 0.049130
12.12998 0.20211 8.73348 0.019666 0.000841 -0.051802
11.76887 12.88982 7.64269 -0.019166 0.021112 0.052769
11.43399 0.30705 10.02900 -0.023542 -0.000204 0.008178
0.02119 1.49494 10.20441 0.015452 -0.015511 0.012698
11.89234 1.47436 12.18742 0.039643 0.020297 0.022833
10.54321 1.48669 12.58854 -0.037934 -0.026615 -0.057910
10.20937 1.92987 0.38705 0.043241 0.027460 0.049748
11.18071 2.39626 1.27522 -0.037169 -0.008134 -0.009442
12.52511 2.36386 0.89733 0.039487 0.023863 0.053556
12.86682 1.89530 13.11204 -0.033106 -0.012869 -0.032436
9.78175 3.38428 3.03908 -0.045973 0.035308 0.008506
8.83224 4.03111 2.23911 0.064571 -0.041001 0.008861
7.76587 4.71101 2.83288 -0.060153 0.041755 0.004381
7.63228 4.75328 4.21942 0.034410 -0.020817 0.028934
8.57757 4.09039 5.01731 -0.055714 0.040756 -0.032519
9.63800 3.40668 4.43554 0.053132 -0.032694 -0.004748
5.39580 5.37734 5.39262 0.021845 0.010613 -0.007255
5.11948 6.51844 6.34096 0.021079 -0.011412 -0.018542
6.22887 7.37305 6.32887 -0.033730 0.017538 0.036044
7.17216 6.88457 5.29807 0.037561 0.017453 -0.018429
6.37212 8.45325 7.19848 0.037415 -0.017475 -0.045361
5.30295 8.66016 8.05893 -0.021217 0.005981 0.012753
4.14900 7.87448 8.02134 0.010875 -0.016596 -0.031580
4.02692 6.77032 7.17265 -0.037702 0.016145 0.026622
3.14566 8.49914 8.93356 -0.009394 -0.020685 -0.017680
5.10375 9.75968 9.03440 -0.027584 -0.022419 -0.008271
3.03876 10.78896 10.00815 -0.016151 0.028563 0.001535
1.67344 10.94372 9.74057 0.034418 -0.033901 -0.015630
1.00352 12.11177 10.09375 -0.001076 0.031126 0.008741
1.70637 13.19347 10.63288 0.032930 -0.049777 0.001962
3.03708 12.99641 11.01735 -0.009604 0.012859 0.001004
3.69510 11.80020 10.73217 0.024216 -0.032370 -0.013882
1.46803 3.64601 10.05337 -0.005051 -0.006075 -0.001762
0.06741 3.06815 10.20814 0.024404 0.006052 -0.040598
12.54353 3.59440 9.18576 0.070978 -0.007575 0.012091
12.94540 4.30681 8.10790 -0.021637 -0.004648 -0.014955
0.88319 4.53196 7.86120 0.026079 -0.025088 0.036915
1.83866 4.18717 8.75424 -0.024435 -0.006782 -0.005927
11.05881 5.87094 7.89854 -0.056451 -0.016801 0.094152
10.85398 6.99707 6.98555 -0.009114 0.016251 0.007063
11.50075 6.71251 5.77405 0.004362 0.014840 -0.026744
12.28670 5.46889 5.96099 0.079085 -0.068169 -0.096950
11.37975 7.53857 4.65942 0.003086 -0.010095 0.013610
10.62125 8.68384 4.87722 -0.002869 0.023482 -0.040475
10.09690 9.01544 6.12820 -0.004720 0.006064 0.017622
10.17104 8.17919 7.22899 0.002466 -0.001880 0.007142
9.32107 10.26311 6.00426 -0.027684 0.032493 0.068972
10.09019 9.66844 3.89923 0.016009 -0.006800 -0.060129
8.60724 11.69607 4.12530 -0.030423 0.021983 -0.033523
7.81352 11.58327 2.97983 0.011255 0.016796 0.026047
7.01913 12.65449 2.57157 -0.015177 -0.019520 -0.027256
7.02116 0.36942 3.32008 0.044170 -0.025619 0.038989
7.85973 0.49546 4.43238 -0.001289 -0.012789 -0.010761
8.65300 12.90577 4.82946 0.025425 0.012212 0.038806
5.57784 1.72951 1.92895 0.013418 -0.010601 0.057025
4.38982 2.45643 2.03746 -0.026493 0.017078 -0.053119
3.75014 2.86858 0.87108 0.001948 0.000725 0.058295
4.24490 2.55064 13.08778 -0.014062 0.006758 -0.075913
5.42923 1.81892 13.00387 0.005793 -0.004310 0.069090
6.13310 1.41449 0.68751 -0.015496 0.009420 -0.076668
12.03183 6.88519 10.91982 -0.028660 -0.013125 -0.004360
3.39458 8.49013 1.83062 0.003350 0.013005 -0.035988
6.16442 2.14967 8.81647 -0.001943 0.000621 -0.015192
8.37185 7.44305 12.34069 0.020827 -0.001062 0.017432
13.37850 13.01390 4.36332 0.006521 -0.016019 -0.018168
12.25571 1.05466 10.87222 -0.006247 0.005374 -0.020051
6.70664 5.63124 4.87960 -0.009033 -0.000401 0.001909
3.74575 9.66658 9.47072 -0.006647 0.005135 -0.008400
12.02685 5.03663 7.30492 0.005670 -0.024391 -0.020274
9.29958 10.57835 4.64336 0.020579 -0.016196 -0.014745
3.76781 11.09614 6.70739 -0.011184 -0.006748 0.005832
12.14520 4.87010 12.08243 -0.000248 0.005508 -0.005145
12.50460 8.98687 10.04030 -0.017041 0.023320 -0.035666
3.09371 6.24052 2.43422 0.014356 -0.029302 0.046953
3.32130 10.49123 0.59677 0.007317 -0.002745 0.013238
12.22183 11.47409 12.61001 0.027086 0.029403 0.004709
7.74076 1.04678 10.16429 0.027125 -0.037751 0.033005
4.77367 3.82571 7.96138 -0.103563 0.030265 -0.096522
9.73021 5.74360 13.25839 0.115556 -0.018391 0.087710
6.45512 8.42034 11.38409 -0.034103 0.038120 -0.020780
10.93030 2.77020 2.59013 0.006662 -0.002098 -0.030648
11.93541 11.28425 5.01816 -0.004349 -0.019152 -0.023336
1.49043 1.27197 4.57581 -0.063929 -0.055926 0.067708
10.32546 13.31343 10.28282 0.026353 -0.000564 -0.042119
2.22894 3.72030 11.02391 0.033766 0.008214 0.026015
1.20847 1.01120 10.83981 -0.034726 0.025263 0.007058
4.69757 4.42822 5.10581 -0.028891 -0.037359 -0.014368
8.16733 7.44297 4.85499 -0.058080 -0.006763 0.035823
2.00657 8.09878 9.14730 0.037316 -0.002563 -0.014328
5.91549 10.59922 9.37461 0.026195 0.042093 0.014378
6.19432 1.43979 3.13235 -0.025379 0.034054 -0.016221
10.50310 5.66457 8.97772 0.037698 -0.004275 -0.082451
13.04094 4.90665 5.18343 -0.093698 0.060240 0.090221
8.76305 10.88081 6.90947 0.029899 -0.041200 -0.044202
10.23446 9.68715 2.69085 -0.018568 0.015208 0.070584
1.31965 9.91471 11.91374 -0.007638 0.015124 -0.017040
1.04125 5.26660 0.46479 0.007947 -0.015453 0.019604
5.22079 10.36125 2.40118 -0.008653 -0.004006 0.017761
5.37320 11.62483 4.53210 0.000071 0.006998 0.022837
2.20339 9.21103 6.18163 0.005419 0.005464 -0.010782
2.06297 7.93601 4.05248 0.009681 0.006795 -0.019232
6.47925 11.56731 6.68532 -0.008835 0.007577 0.004205
7.50035 0.08910 7.68830 -0.003691 0.015493 0.013320
3.58861 1.72512 8.48720 0.006436 -0.001243 0.002333
2.56179 13.14851 7.48825 -0.002061 -0.010956 -0.003456
5.34344 6.19408 9.67388 -0.022252 -0.000623 -0.027913
8.91042 3.29902 11.83735 0.024315 0.005368 0.028440
10.28799 7.69410 0.75259 0.015029 0.007602 0.011743
12.03334 9.43130 0.82063 0.015055 0.007238 0.007600
10.11592 11.48547 11.01538 -0.008344 -0.007696 -0.011650
8.37426 9.74070 10.91407 -0.014367 -0.007740 -0.019260
1.24434 11.84744 0.10192 -0.002922 0.004753 0.015718
1.80582 12.53670 2.42035 0.000341 0.006284 0.030460
11.07060 13.06674 3.21951 0.000363 -0.001767 -0.011980
10.51185 12.27715 0.94897 0.012012 -0.008544 -0.026843
1.45657 1.83612 7.60627 -0.009089 -0.002738 0.032766
10.90579 12.22253 7.67865 0.007272 -0.011894 -0.032550
9.77620 1.11391 11.91234 -0.004163 -0.006031 -0.008557
9.16239 1.89099 0.68691 -0.002717 -0.012996 -0.031726
13.28454 2.68312 1.61268 0.004181 0.001579 0.012013
0.45369 1.85755 12.88668 -0.007571 0.008246 0.032751
8.96686 4.06845 1.16132 -0.028648 0.014800 -0.001157
7.04918 5.24677 2.20914 -0.007526 0.004826 -0.015354
8.48453 4.13862 6.10489 0.020716 -0.016348 -0.003314
10.38675 2.90114 5.04774 -0.002102 0.005040 0.002383
7.24731 9.10349 7.20323 -0.023720 0.007717 0.019172
3.13062 6.15314 7.15872 0.022411 -0.005463 -0.019536
1.09929 10.14197 9.28439 -0.016737 -0.007501 -0.006805
13.40467 12.13494 9.90274 -0.010644 -0.012411 -0.008181
3.56459 0.32921 11.53212 0.010624 -0.007127 0.000317
4.73549 11.68170 11.02211 0.005421 0.004771 0.004321
13.20353 3.36679 11.18236 0.015058 0.020170 0.029369
11.48818 3.42801 9.39149 -0.038454 0.005863 -0.010740
1.15946 5.00993 6.92094 -0.027286 -0.003874 -0.000759
2.89084 4.40376 8.57371 -0.000310 -0.012699 0.013878
11.81704 7.28924 3.69140 -0.018355 0.010474 0.015170
9.71786 8.42466 8.19022 0.009471 -0.010697 -0.008884
7.79478 10.64450 2.42711 -0.014067 0.002838 -0.010023
6.36480 12.53896 1.70924 -0.010338 0.007944 -0.007742
7.84281 1.43197 4.98574 0.011153 0.000278 0.008022
9.28299 13.00090 5.71110 0.011905 -0.011077 0.012536
3.99908 2.70287 3.02625 0.021266 -0.007642 -0.008646
2.83001 3.44936 0.95130 0.000046 0.009058 -0.025312
5.85000 1.54238 12.03686 -0.014433 0.009414 -0.004847
7.06958 0.86410 0.60735 -0.002333 0.002453 0.026990
11.24754 6.63212 10.31100 -0.014138 -0.001005 -0.016352
3.72811 2.87753 12.18763 -0.010977 -0.000621 0.003971
-----------------------------------------------------------------------------------
total drift: -0.045564 -0.064438 0.031705
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4744220001 eV
energy without entropy= -1428.5239406432 energy(sigma->0) = -1428.49092821
d Force = 0.1170052E-03[ 0.243E-05, 0.232E-03] d Energy = 0.1062873E-03 0.107E-04
d Force =-0.4282043E+00[-0.429E+00,-0.428E+00] d Ewald =-0.4282045E+00 0.141E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2399852E-02 (-0.5383027E-01)
number of electron 692.0000045 magnetization
augmentation part 29.5126091 magnetization
free energy = -0.142847682797E+04 energy without entropy= -0.142852614633E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1096717E-02 (-0.1462750E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5126306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9350
0.9350
free energy = -0.142847792469E+04 energy without entropy= -0.142852722926E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1281449E-03 (-0.4459192E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5123946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
1.0131 1.7472
free energy = -0.142847779655E+04 energy without entropy= -0.142852705707E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.8453600E-05 (-0.2922489E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5125555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
2.1817 0.9580 0.9580
free energy = -0.142847778809E+04 energy without entropy= -0.142852708894E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3040273E-05 (-0.5765305E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5125555 magnetization
free energy = -0.142847779113E+04 energy without entropy= -0.142852702178E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1255 2 -55.2111 3 -55.2308 4 -57.1473 5 -55.0754
6 -55.2781 7 -55.2928 8 -55.1782 9 -57.2128 10 -57.2410
11 -55.3226 12 -54.4067 13 -54.2905 14 -55.8409 15 -54.3444
16 -54.4604 17 -55.6574 18 -54.2366 19 -54.3376 20 -55.3797
21 -54.3906 22 -54.2278 23 -57.4074 24 -55.5178 25 -55.5154
26 -57.4496 27 -55.4173 28 -55.5252 29 -55.4904 30 -55.3359
31 -57.3872 32 -57.4351 33 -55.3054 34 -54.1077 35 -54.0628
36 -55.4206 37 -53.8660 38 -54.1304 39 -55.5650 40 -54.1307
41 -54.2988 42 -55.2462 43 -54.2569 44 -54.1171 45 -57.2937
46 -55.3212 47 -55.4011 48 -57.2859 49 -55.2683 50 -55.4735
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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 900.29908 900.29908 900.29908
Ewald -3821.71006 88.33962 -2992.60689 -201.55378 2251.66900 1112.81043
Hartree 5989.40388 9653.90065 6510.58151 -324.84230 1149.47766 216.17597
E(xc) -2772.73579 -2774.58885 -2772.40503 0.99366 5.77474 4.77492
Local -10802.75536-18468.21714-12211.25734 553.44011 -3330.33585 -1251.79255
n-local -1260.24901 -1258.93315 -1258.12342 -8.27884 -0.01906 -5.44445
augment 137.06058 139.31143 140.80129 -0.35508 2.30028 0.29716
Kinetic 11611.31204 11704.94245 11664.81139 -16.64329 -80.37904 -70.11546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3746374 -14.9459028 -17.8993983 2.7604869 -1.5122767 6.7060190
in kB -12.6990898 -9.7962795 -11.7321456 1.8093588 -0.9912205 4.3954545
external PRESSURE = -11.4091716 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.840E+01 0.449E+01 0.605E+02 -.782E-13 -.121E-12 0.462E-13 -.843E+01 -.456E+01 -.604E+02 -.152E-01 0.923E-02 -.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57048 5.99166 11.83507 -0.026949 -0.006998 -0.014875
0.26617 6.68832 12.46454 -0.018219 0.013351 -0.024742
0.35395 7.96279 11.88590 -0.011774 -0.006602 -0.010497
12.74543 8.07977 10.82349 -0.026297 -0.011615 -0.013839
1.27607 8.90701 12.31939 0.018195 -0.007113 0.013345
2.08734 8.48883 13.36662 0.025321 -0.007493 0.018504
2.04621 7.20543 0.45595 0.017432 -0.003203 0.003733
1.13909 6.25243 0.01188 0.002443 -0.001072 -0.003066
2.89559 7.17279 1.67164 0.006443 -0.013272 0.013823
3.01522 9.31744 0.73791 -0.004566 -0.002651 -0.008820
3.65210 9.06612 3.10399 -0.001242 -0.015698 0.001741
4.58387 10.09132 3.24330 0.011110 0.004259 0.003175
4.66553 10.80389 4.43997 0.005085 0.011669 0.006190
3.80998 10.46884 5.48747 0.009072 0.015017 -0.005434
2.88250 9.42850 5.35476 -0.007931 0.006235 0.016367
2.80303 8.72757 4.16640 -0.006208 -0.010481 0.005704
4.44707 12.27008 7.00580 0.002952 0.012616 -0.008127
5.83495 12.37310 7.03308 0.014231 -0.005516 0.001646
6.41643 0.03244 7.60454 0.003262 0.007324 0.002553
5.60505 1.03872 8.13122 0.017718 0.004375 0.000498
4.21278 0.94292 8.05986 -0.003097 0.005857 0.001693
3.63895 13.29123 7.49254 -0.008799 -0.011022 -0.002107
7.15864 2.06193 9.82537 -0.002999 -0.006121 0.001555
7.27413 3.43117 10.39758 -0.015260 0.011926 -0.008111
6.31245 4.24416 9.78865 -0.003770 0.007055 -0.001037
5.62823 3.44912 8.74846 0.001737 -0.013567 -0.017591
6.10419 5.57391 10.14154 0.015081 0.008173 0.017102
6.97735 6.05762 11.10699 0.018119 -0.003116 0.014780
7.95946 5.25267 11.69080 0.000635 -0.009294 0.002153
8.13288 3.90862 11.38060 -0.009843 0.000525 -0.003108
8.81294 6.10558 12.54320 -0.002117 0.015569 0.015137
7.16837 7.45098 11.59176 -0.003513 0.003661 -0.005836
9.23021 8.56412 12.53090 0.000111 0.016711 -0.010649
10.26832 8.50456 0.03210 0.004055 0.006870 -0.003172
11.25928 9.47630 0.05872 0.000052 -0.004821 -0.000777
11.19453 10.52939 12.61852 -0.017097 -0.022853 0.018164
10.15755 10.63504 11.69306 -0.005140 -0.009220 -0.014702
9.17651 9.65057 11.64229 0.001409 -0.003150 -0.005086
12.57878 11.97437 0.39326 -0.027373 -0.010734 -0.002672
0.44687 12.10669 0.80105 0.011713 0.007892 0.012439
0.76353 12.50345 2.10583 0.004352 -0.001290 0.011497
13.20225 12.80027 2.96474 0.023414 -0.008014 -0.005359
11.86881 12.77538 2.53477 0.001015 0.000248 0.010667
11.55159 12.34757 1.26262 -0.001635 0.007633 -0.007176
12.54353 12.31807 5.25778 0.013582 -0.008660 0.000939
12.59374 13.03335 6.53739 -0.018385 -0.002868 0.013794
0.17599 0.48392 6.50672 -0.006729 -0.003442 0.007064
0.66157 0.53525 5.08202 -0.003041 -0.003261 0.021769
0.59252 1.17379 7.64211 -0.003759 0.005337 -0.008931
13.29218 0.96836 8.75706 0.016285 0.007153 0.000860
12.12993 0.20203 8.73216 0.017404 0.022048 0.005868
11.76890 12.88986 7.64211 -0.006270 0.016065 0.013405
11.43410 0.30712 10.02802 -0.001930 0.009628 0.008941
0.02118 1.49539 10.20511 0.011410 -0.030464 0.003061
11.89257 1.47479 12.18761 -0.010616 0.001774 -0.006057
10.54238 1.48609 12.58715 0.008732 0.002161 0.000709
10.21007 1.92997 0.38689 0.008188 0.005237 0.003683
11.18037 2.39643 1.27514 0.022301 0.001832 0.013482
12.52588 2.36448 0.89884 -0.003429 0.000715 -0.001546
12.86617 1.89544 13.11240 -0.002726 0.006191 0.008245
9.78136 3.38465 3.03899 -0.000114 0.007836 0.027605
8.83240 4.03107 2.23932 0.003145 -0.001121 0.008652
7.76468 4.71193 2.83256 0.002210 -0.001839 0.011826
7.63247 4.75318 4.21952 -0.001572 0.007145 0.000625
8.57733 4.09063 5.01676 0.002853 0.000929 -0.013681
9.63905 3.40606 4.43561 -0.007489 0.007143 -0.001026
5.39581 5.37698 5.39251 0.008770 -0.016722 -0.022323
5.12011 6.51806 6.34040 -0.024430 -0.004219 0.012167
6.22833 7.37354 6.32941 -0.015452 -0.008045 0.005779
7.17144 6.88475 5.29835 0.005887 -0.000603 0.002449
6.37194 8.45345 7.19855 0.012021 -0.008672 -0.020649
5.30240 8.66042 8.05928 0.020991 -0.002859 -0.020585
4.14917 7.87411 8.02033 0.000617 0.001028 -0.007493
4.02705 6.77003 7.17214 -0.016029 0.010640 0.009175
3.14616 8.49877 8.93286 -0.002794 -0.015943 -0.019694
5.10381 9.75987 9.03419 -0.010535 0.006780 0.012652
3.03886 10.78903 10.00770 -0.001510 0.014073 0.001239
1.67354 10.94296 9.73999 0.006863 0.004573 -0.005190
1.00306 12.11178 10.09359 0.016085 -0.004921 -0.001599
1.70677 13.19282 10.63284 0.015505 -0.018026 0.009645
3.03741 12.99665 11.01758 0.015780 -0.018746 -0.004092
3.69594 11.79981 10.73203 0.003638 -0.000421 -0.005908
1.46902 3.64580 10.05429 -0.018505 -0.002075 -0.021195
0.06797 3.06837 10.20789 0.029028 0.003949 -0.016058
12.54411 3.59420 9.18552 0.045356 -0.002817 0.009686
12.94493 4.30656 8.10730 -0.004328 -0.010279 -0.000044
0.88313 4.53128 7.86184 -0.004815 -0.005672 -0.005277
1.83824 4.18657 8.75431 0.020300 -0.009521 0.027100
11.05878 5.87056 7.89793 -0.014218 0.000490 0.014913
10.85413 6.99720 6.98546 0.000042 -0.001630 0.002385
11.50047 6.71307 5.77403 0.009486 -0.006940 -0.005153
12.28624 5.46888 5.96105 -0.013655 0.007215 -0.009969
11.37943 7.53890 4.66019 0.002006 0.000696 -0.007604
10.62108 8.68412 4.87730 -0.001238 0.020115 -0.028761
10.09727 9.01523 6.12856 -0.006565 0.016229 -0.010620
10.17142 8.17873 7.22862 -0.003536 0.010225 0.016961
9.32141 10.26271 6.00426 -0.000363 0.005100 0.018140
10.08999 9.66880 3.89931 0.010885 -0.012656 0.017330
8.60716 11.69635 4.12492 -0.007901 0.025234 0.006735
7.81336 11.58357 2.97980 -0.005299 0.003748 -0.002632
7.01832 12.65445 2.57066 0.005983 -0.010819 0.002970
7.02169 0.36923 3.32055 0.018947 -0.031102 0.003354
7.86008 0.49527 4.43272 0.013841 -0.002624 0.015168
8.65391 12.90581 4.83072 0.005725 0.005057 0.005597
5.57802 1.72933 1.92960 0.011721 -0.008750 0.006242
4.38983 2.45643 2.03628 -0.008461 0.006392 0.005396
3.75013 2.86865 0.87113 -0.007850 0.007315 -0.013449
4.24428 2.55099 13.08649 -0.005642 -0.000713 -0.000958
5.42885 1.81910 13.00503 -0.012263 0.006487 -0.010128
6.13278 1.41462 0.68711 0.000128 -0.000221 -0.003768
12.03045 6.88512 10.91923 -0.018270 -0.011220 0.001538
3.39508 8.49000 1.83147 0.004064 0.018874 -0.053116
6.16447 2.14995 8.81585 0.005534 0.003431 -0.000571
8.37220 7.44316 12.34089 0.012154 -0.009909 0.014270
13.37887 13.01306 4.36381 0.000656 -0.003198 -0.014787
12.25565 1.05523 10.87182 -0.003922 0.002896 -0.010785
6.70606 5.63108 4.87957 0.006601 -0.001875 0.003345
3.74625 9.66650 9.47014 -0.020380 0.012054 -0.002138
12.02633 5.03608 7.30441 0.005802 -0.022061 -0.013161
9.30004 10.57844 4.64336 0.003950 -0.005750 -0.020069
3.76796 11.09625 6.70688 -0.018304 -0.006910 0.025226
12.14511 4.87012 12.08230 -0.000178 0.010311 -0.009711
12.50399 8.98702 10.03944 -0.007368 -0.011499 -0.004996
3.09414 6.24033 2.43541 0.007125 0.002303 0.020388
3.32131 10.49111 0.59697 0.006834 -0.023947 0.021564
12.22147 11.47398 12.61023 0.035687 0.028081 -0.018275
7.74147 1.04625 10.16544 -0.024756 0.042034 -0.001408
4.77162 3.82610 7.95945 0.026107 -0.025024 0.023835
9.73251 5.74349 13.26017 -0.022628 0.031688 -0.020988
6.45423 8.42100 11.38333 0.021633 -0.033396 -0.001610
10.93086 2.77036 2.59044 -0.026887 0.005890 -0.043094
11.93560 11.28382 5.01724 -0.005216 -0.010849 -0.012024
1.48952 1.27123 4.57744 0.013622 0.012113 0.019195
10.32606 13.31322 10.28130 -0.001189 -0.009647 -0.029527
2.23006 3.72055 11.02473 0.025257 0.007400 0.015469
1.20881 1.01124 10.84081 -0.041092 0.010573 -0.006326
4.69721 4.42758 5.10533 -0.009541 -0.007169 -0.002388
8.16597 7.44318 4.85604 -0.010830 0.015478 0.011060
2.00744 8.09837 9.14677 0.018804 -0.006801 -0.008661
5.91552 10.60013 9.37507 0.002085 0.007240 -0.004923
6.19441 1.43984 3.13239 -0.016540 0.029335 0.000962
10.50413 5.66403 8.97576 -0.020123 -0.019749 0.024309
13.03910 4.90749 5.18533 0.019607 -0.021035 -0.033526
8.76372 10.87993 6.90831 -0.011047 0.002742 0.024042
10.23387 9.68785 2.69206 -0.003866 0.011478 -0.024300
1.31942 9.91520 11.91324 -0.007692 -0.007917 -0.006865
1.04148 5.26607 0.46542 0.008920 -0.002400 0.013098
5.21990 10.36083 2.40248 -0.004894 -0.001492 0.015358
5.37310 11.62491 4.53288 0.010111 0.017383 0.019274
2.20424 9.21143 6.18048 -0.001223 0.004393 -0.002049
2.06313 7.93602 4.05168 -0.002279 -0.003287 -0.013398
6.47878 11.56778 6.68556 -0.008278 0.008371 0.004515
7.50043 0.08970 7.68884 -0.003510 0.010268 0.010151
3.58915 1.72481 8.48713 0.004327 -0.002988 0.000519
2.56172 13.14807 7.48810 -0.007629 -0.008303 -0.001589
5.34239 6.19442 9.67277 -0.005201 -0.012812 -0.016315
8.91163 3.29885 11.83853 0.006395 0.017498 0.016986
10.28858 7.69427 0.75306 0.009417 0.016019 -0.000442
12.03463 9.43143 0.82172 0.010186 0.009469 0.001619
10.11556 11.48539 11.01476 -0.003288 -0.014921 -0.002206
8.37297 9.74057 10.91262 -0.004995 -0.009689 -0.009347
1.24356 11.84780 0.10299 -0.004599 0.006776 0.020007
1.80640 12.53698 2.42162 0.004953 0.004149 0.025652
11.07143 13.06643 3.21847 0.003321 -0.002977 -0.013220
10.51164 12.27677 0.94775 0.004118 -0.004391 -0.019816
1.45637 1.83616 7.60728 -0.003234 -0.000065 0.029875
10.90629 12.22240 7.67766 -0.000334 -0.015992 -0.029124
9.77529 1.11337 11.91147 -0.007977 -0.008455 -0.013607
9.16265 1.89050 0.68561 0.002278 -0.009404 -0.024475
13.28555 2.68350 1.61376 0.004618 0.002391 0.015027
0.45341 1.85786 12.88792 -0.012797 0.005867 0.026756
8.96583 4.06900 1.16151 -0.020620 0.010520 -0.004334
7.04856 5.24720 2.20821 -0.013473 0.008751 -0.014895
8.48534 4.13799 6.10469 0.014616 -0.011792 -0.010851
10.38727 2.90090 5.04845 0.001308 0.002664 0.000426
7.24661 9.10378 7.20384 -0.012228 0.012844 0.015746
3.13113 6.15290 7.15813 0.012458 -0.011377 -0.018811
1.09838 10.14147 9.28400 -0.006286 -0.003374 -0.003891
13.40387 12.13452 9.90235 0.003287 -0.009666 -0.004186
3.56545 0.32957 11.53251 0.000051 -0.016627 -0.006422
4.73648 11.68185 11.02253 -0.003758 0.000942 -0.001186
13.20466 3.36710 11.18233 0.009885 0.020633 0.027121
11.48819 3.42852 9.39075 -0.025948 0.001715 -0.006015
1.15825 5.00971 6.92111 -0.019319 -0.009294 0.009018
2.89083 4.40319 8.57448 -0.008964 -0.012147 0.008115
11.81619 7.28970 3.69240 -0.010490 0.005725 0.000896
9.71848 8.42418 8.18931 0.000624 -0.006715 0.009554
7.79423 10.64438 2.42661 -0.010279 0.018201 0.003284
6.36381 12.53907 1.70805 -0.003295 0.009904 0.003593
7.84321 1.43232 4.98620 0.009011 -0.013748 -0.002339
9.28413 13.00065 5.71254 0.005348 -0.012139 0.002759
4.00011 2.70244 3.02565 0.014787 -0.003366 -0.011655
2.83013 3.44963 0.95025 -0.002393 0.010039 -0.016054
5.84909 1.54296 12.03736 -0.011207 0.007671 0.002863
7.06944 0.86420 0.60844 -0.003904 0.003820 0.015686
11.24604 6.63187 10.30969 0.003465 0.002628 -0.001717
3.72719 2.87781 12.18705 -0.012174 0.000880 -0.008812
-----------------------------------------------------------------------------------
total drift: -0.049356 -0.064888 0.034258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4777911334 eV
energy without entropy= -1428.5270217808 energy(sigma->0) = -1428.49420135
d Force = 0.3381046E-02[ 0.369E-03, 0.639E-02] d Energy = 0.3369133E-02 0.119E-04
d Force = 0.2268375E+01[ 0.226E+01, 0.228E+01] d Ewald = 0.2268375E+01-0.327E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003369 1 .order -0.003381 -0.006393 -0.000369
(g-gl).g = 0.243E-01 g.g = 0.243E-01 gl.gl = 0.172E-01
g(Force) = 0.243E-01 g(Stress)= 0.000E+00 ortho =-0.243E-04
gamma = 1.41782
trial = 0.26330
opt step = 0.27944 (harmonic = 0.27944) maximal distance =0.00244993
next E = -1428.477814 (d E = -0.00339)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9198731E-05 (-0.2016717E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5124146 magnetization
free energy = -0.142847779729E+04 energy without entropy= -0.142852702420E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4591144E-05 (-0.5892579E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5124146 magnetization
free energy = -0.142847780188E+04 energy without entropy= -0.142852699825E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1250 2 -55.2103 3 -55.2300 4 -57.1467 5 -55.0746
6 -55.2773 7 -55.2920 8 -55.1777 9 -57.2127 10 -57.2406
11 -55.3236 12 -54.4075 13 -54.2917 14 -55.8421 15 -54.3453
16 -54.4615 17 -55.6580 18 -54.2371 19 -54.3380 20 -55.3800
21 -54.3910 22 -54.2284 23 -57.4064 24 -55.5171 25 -55.5145
26 -57.4486 27 -55.4165 28 -55.5243 29 -55.4896 30 -55.3351
31 -57.3860 32 -57.4341 33 -55.3045 34 -54.1071 35 -54.0623
36 -55.4196 37 -53.8653 38 -54.1299 39 -55.5646 40 -54.1304
41 -54.2990 42 -55.2459 43 -54.2568 44 -54.1172 45 -57.2942
46 -55.3216 47 -55.4016 48 -57.2865 49 -55.2687 50 -55.4737
51 -55.2435 52 -55.1897 53 -56.9308 54 -57.4799 55 -55.3610
56 -54.1947 57 -54.2821 58 -55.6860 59 -54.1675 60 -54.2625
61 -55.9696 62 -54.3761 63 -54.5528 64 -55.3993 65 -54.6587
66 -54.5015 67 -57.2059 68 -55.3834 69 -55.3845 70 -57.2720
71 -55.2235 72 -55.3277 73 -55.3735 74 -55.3044 75 -57.3132
76 -57.1630 77 -55.3008 78 -54.1617 79 -54.2148 80 -55.7386
81 -54.1233 82 -54.1782 83 -56.4430 84 -55.0127 85 -55.0068
86 -56.0244 87 -55.1673 88 -54.6089 89 -57.8504 90 -55.5787
91 -55.5839 92 -57.6958 93 -55.3940 94 -55.4213 95 -55.4022
96 -55.3827 97 -57.3296 98 -57.2767 99 -55.4335 100 -54.5316
101 -54.4211 102 -55.8501 103 -54.2996 104 -54.5079 105 -55.4538
106 -53.7805 107 -53.8416 108 -53.6418 109 -53.9736 110 -54.0392
111 -70.2481 112 -70.5955 113 -70.8897 114 -70.8543 115 -70.6757
116 -70.5459 117 -70.5796 118 -70.6803 119 -71.1736 120 -70.7853
121 -77.2425 122 -75.8223 123 -75.7945 124 -75.9174 125 -75.9833
126 -76.8553 127 -76.0811 128 -76.1723 129 -76.1314 130 -76.1387
131 -77.2768 132 -76.0739 133 -75.9217 134 -75.5124 135 -75.7505
136 -77.1759 137 -75.8348 138 -76.0034 139 -75.9962 140 -75.8688
141 -77.1322 142 -76.6759 143 -76.4227 144 -76.0465 145 -75.9700
146 -37.9405 147 -38.0924 148 -37.5967 149 -37.6134 150 -37.7314
151 -37.7452 152 -37.4603 153 -37.4882 154 -37.7334 155 -37.6337
156 -38.3945 157 -38.1978 158 -37.2672 159 -37.4024 160 -36.9374
161 -37.2655 162 -37.3219 163 -37.4098 164 -37.5639 165 -37.4297
166 -38.2701 167 -38.1049 168 -37.2317 169 -37.7022 170 -37.3941
171 -37.4188 172 -37.6078 173 -37.7119 174 -38.0146 175 -37.8490
176 -38.1549 177 -38.2455 178 -37.2542 179 -37.6627 180 -37.3536
181 -37.1860 182 -37.8627 183 -38.1000 184 -38.1664 185 -37.7292
186 -38.3134 187 -38.3509 188 -37.6882 189 -37.7340 190 -37.5841
191 -37.8016 192 -36.8748 193 -37.0337 194 -37.3286 195 -37.5698
196 -39.8267 197 -36.8052
E-fermi : -0.3762 XC(G=0): -7.3702 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9802 2.00000
2 -22.6532 2.00000
3 -22.6463 2.00000
4 -22.6001 2.00000
5 -22.5774 2.00000
6 -22.5716 2.00000
7 -22.5512 2.00000
8 -22.5238 2.00000
9 -22.4502 2.00000
10 -22.4273 2.00000
11 -22.3788 2.00000
12 -22.3742 2.00000
13 -22.3298 2.00000
14 -22.2921 2.00000
15 -22.2003 2.00000
16 -22.0755 2.00000
17 -22.0620 2.00000
18 -21.9631 2.00000
19 -21.9127 2.00000
20 -21.8684 2.00000
21 -21.8617 2.00000
22 -21.8425 2.00000
23 -21.7770 2.00000
24 -21.7161 2.00000
25 -21.4905 2.00000
26 -20.2745 2.00000
27 -19.9335 2.00000
28 -19.8704 2.00000
29 -19.8676 2.00000
30 -19.7526 2.00000
31 -19.7191 2.00000
32 -19.7089 2.00000
33 -19.6656 2.00000
34 -19.6237 2.00000
35 -19.3621 2.00000
36 -18.1556 2.00000
37 -18.0846 2.00000
38 -17.9502 2.00000
39 -17.9054 2.00000
40 -17.7378 2.00000
41 -17.2689 2.00000
42 -17.1086 2.00000
43 -17.0936 2.00000
44 -16.9591 2.00000
45 -16.8854 2.00000
46 -16.8252 2.00000
47 -16.7410 2.00000
48 -16.6673 2.00000
49 -16.5718 2.00000
50 -16.3940 2.00000
51 -16.0063 2.00000
52 -15.9339 2.00000
53 -15.8367 2.00000
54 -15.7320 2.00000
55 -15.6017 2.00000
56 -15.3451 2.00000
57 -15.2641 2.00000
58 -15.2382 2.00000
59 -15.0412 2.00000
60 -14.9963 2.00000
61 -14.9692 2.00000
62 -14.7640 2.00000
63 -14.7349 2.00000
64 -14.6990 2.00000
65 -14.4008 2.00000
66 -14.3224 2.00000
67 -14.2647 2.00000
68 -14.2029 2.00000
69 -14.1744 2.00000
70 -14.1561 2.00000
71 -14.0666 2.00000
72 -14.0078 2.00000
73 -13.9677 2.00000
74 -13.9467 2.00000
75 -13.9059 2.00000
76 -13.8483 2.00000
77 -13.6918 2.00000
78 -13.6364 2.00000
79 -13.4693 2.00000
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81 -13.0198 2.00000
82 -12.9007 2.00000
83 -12.8693 2.00000
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87 -12.5234 2.00000
88 -12.4827 2.00000
89 -12.4253 2.00000
90 -12.2612 2.00000
91 -12.1583 2.00000
92 -11.9862 2.00000
93 -11.9551 2.00000
94 -11.7253 2.00000
95 -11.6747 2.00000
96 -11.5964 2.00000
97 -11.4466 2.00000
98 -11.4257 2.00000
99 -11.3065 2.00000
100 -11.1906 2.00000
101 -11.1485 2.00000
102 -11.0504 2.00000
103 -11.0216 2.00000
104 -10.9719 2.00000
105 -10.9534 2.00000
106 -10.8765 2.00000
107 -10.8086 2.00000
108 -10.6715 2.00000
109 -10.6301 2.00000
110 -10.5482 2.00000
111 -10.5274 2.00000
112 -10.5071 2.00000
113 -10.3982 2.00000
114 -10.3555 2.00000
115 -10.3118 2.00000
116 -10.2513 2.00000
117 -10.2459 2.00000
118 -10.1814 2.00000
119 -10.1640 2.00000
120 -10.0832 2.00000
121 -10.0364 2.00000
122 -9.9829 2.00000
123 -9.8975 2.00000
124 -9.7803 2.00000
125 -9.6875 2.00000
126 -9.5497 2.00000
127 -9.4500 2.00000
128 -9.3954 2.00000
129 -9.3054 2.00000
130 -9.1957 2.00000
131 -9.1505 2.00000
132 -9.0924 2.00000
133 -9.0762 2.00000
134 -9.0195 2.00000
135 -8.9271 2.00000
136 -8.8421 2.00000
137 -8.7958 2.00000
138 -8.7801 2.00000
139 -8.7692 2.00000
140 -8.6887 2.00000
141 -8.6746 2.00000
142 -8.4435 2.00000
143 -8.3793 2.00000
144 -8.3275 2.00000
145 -8.2607 2.00000
146 -8.1214 2.00000
147 -8.0849 2.00000
148 -8.0621 2.00000
149 -7.9973 2.00000
150 -7.8806 2.00000
151 -7.8464 2.00000
152 -7.8250 2.00000
153 -7.7796 2.00000
154 -7.7560 2.00000
155 -7.6896 2.00000
156 -7.6498 2.00000
157 -7.6069 2.00000
158 -7.5535 2.00000
159 -7.5106 2.00000
160 -7.4017 2.00000
161 -7.3709 2.00000
162 -7.3237 2.00000
163 -7.2771 2.00000
164 -7.1946 2.00000
165 -7.1727 2.00000
166 -7.1358 2.00000
167 -7.1193 2.00000
168 -7.1020 2.00000
169 -7.0976 2.00000
170 -7.0827 2.00000
171 -7.0313 2.00000
172 -7.0080 2.00000
173 -7.0002 2.00000
174 -6.9805 2.00000
175 -6.9403 2.00000
176 -6.9115 2.00000
177 -6.8902 2.00000
178 -6.8694 2.00000
179 -6.8328 2.00000
180 -6.8010 2.00000
181 -6.7901 2.00000
182 -6.7722 2.00000
183 -6.7268 2.00000
184 -6.7175 2.00000
185 -6.6695 2.00000
186 -6.6644 2.00000
187 -6.6355 2.00000
188 -6.6161 2.00000
189 -6.5664 2.00000
190 -6.5510 2.00000
191 -6.5003 2.00000
192 -6.4527 2.00000
193 -6.4358 2.00000
194 -6.4155 2.00000
195 -6.3748 2.00000
196 -6.3541 2.00000
197 -6.3530 2.00000
198 -6.3325 2.00000
199 -6.3129 2.00000
200 -6.2694 2.00000
201 -6.2462 2.00000
202 -6.2028 2.00000
203 -6.1718 2.00000
204 -6.1595 2.00000
205 -6.1250 2.00000
206 -6.1021 2.00000
207 -6.0857 2.00000
208 -6.0727 2.00000
209 -6.0290 2.00000
210 -6.0008 2.00000
211 -5.9826 2.00000
212 -5.9706 2.00000
213 -5.9278 2.00000
214 -5.9193 2.00000
215 -5.8956 2.00000
216 -5.8847 2.00000
217 -5.8690 2.00000
218 -5.8450 2.00000
219 -5.8311 2.00000
220 -5.8025 2.00000
221 -5.7746 2.00000
222 -5.7483 2.00000
223 -5.7311 2.00000
224 -5.6889 2.00000
225 -5.6699 2.00000
226 -5.6584 2.00000
227 -5.6149 2.00000
228 -5.5920 2.00000
229 -5.5534 2.00000
230 -5.5267 2.00000
231 -5.5101 2.00000
232 -5.4980 2.00000
233 -5.4926 2.00000
234 -5.4384 2.00000
235 -5.4269 2.00000
236 -5.3767 2.00000
237 -5.3539 2.00000
238 -5.3308 2.00000
239 -5.3038 2.00000
240 -5.2842 2.00000
241 -5.2611 2.00000
242 -5.2311 2.00000
243 -5.2163 2.00000
244 -5.1852 2.00000
245 -5.1669 2.00000
246 -5.1537 2.00000
247 -5.0958 2.00000
248 -5.0806 2.00000
249 -5.0707 2.00000
250 -5.0516 2.00000
251 -5.0342 2.00000
252 -4.9862 2.00000
253 -4.9564 2.00000
254 -4.9409 2.00000
255 -4.9145 2.00000
256 -4.8946 2.00000
257 -4.8302 2.00000
258 -4.8191 2.00000
259 -4.7927 2.00000
260 -4.7606 2.00000
261 -4.7459 2.00000
262 -4.7119 2.00000
263 -4.6708 2.00000
264 -4.6190 2.00000
265 -4.6051 2.00000
266 -4.5384 2.00000
267 -4.4646 2.00000
268 -4.3751 2.00000
269 -4.3264 2.00000
270 -4.2967 2.00000
271 -4.2735 2.00000
272 -4.1267 2.00000
273 -4.1209 2.00000
274 -4.0910 2.00000
275 -4.0605 2.00000
276 -3.9694 2.00000
277 -3.9666 2.00000
278 -3.8417 2.00000
279 -3.7887 2.00000
280 -3.6846 2.00000
281 -3.5842 2.00000
282 -3.5405 2.00000
283 -3.4293 2.00000
284 -3.4203 2.00000
285 -3.4013 2.00000
286 -3.3873 2.00000
287 -3.2572 2.00000
288 -3.1136 2.00000
289 -3.0392 2.00000
290 -2.9649 2.00000
291 -2.9132 2.00000
292 -2.8817 2.00000
293 -2.8521 2.00000
294 -2.8475 2.00000
295 -2.8255 2.00000
296 -2.7903 2.00000
297 -2.7600 2.00000
298 -2.7321 2.00000
299 -2.7183 2.00000
300 -2.6589 2.00000
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304 -2.5381 2.00000
305 -2.4920 2.00000
306 -2.4707 2.00000
307 -2.4509 2.00000
308 -2.3685 2.00000
309 -2.3545 2.00000
310 -2.3487 2.00000
311 -2.3323 2.00000
312 -2.2964 2.00000
313 -2.2757 2.00000
314 -2.2664 2.00000
315 -2.2102 2.00000
316 -2.1958 2.00000
317 -2.1669 2.00000
318 -2.0519 2.00000
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320 -1.9186 2.00000
321 -1.8764 2.00000
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325 -1.7848 2.00000
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327 -1.7511 2.00000
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329 -1.6671 2.00000
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336 -1.4484 2.00000
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339 -1.3656 2.00000
340 -1.2986 2.00000
341 -1.1859 2.00000
342 -0.8705 2.00262
343 -0.6971 2.04572
344 -0.6277 2.07059
345 -0.5327 1.97102
346 -0.5134 1.91005
347 0.5131 -0.00000
348 0.6038 -0.00000
349 0.8099 -0.00000
350 0.8666 -0.00000
351 1.0474 -0.00000
352 1.1761 -0.00000
353 1.6314 -0.00000
354 1.6466 -0.00000
355 1.7927 -0.00000
356 1.8176 -0.00000
357 1.8723 -0.00000
358 1.9297 -0.00000
359 1.9543 -0.00000
360 2.1384 -0.00000
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362 2.7057 -0.00000
363 2.9407 -0.00000
364 3.0397 -0.00000
365 3.0513 -0.00000
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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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.450 -0.025 -0.311 -0.105 -0.002 -0.070
-4.358 2.233 0.285 0.049 0.239 0.067 0.002 0.045
-0.450 0.285 1.884 -0.200 0.248 0.204 -0.039 0.035
-0.025 0.049 -0.200 1.398 0.208 -0.039 0.119 0.027
-0.311 0.239 0.248 0.208 1.531 0.035 0.027 0.131
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-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3821.83312 88.14861 -2992.43121 -201.47954 2251.69441 1113.02172
Hartree 5989.31153 9653.73747 6510.66586 -324.89902 1149.44468 216.22184
E(xc) -2772.73345 -2774.58646 -2772.40254 0.99396 5.77473 4.77658
Local -10802.54736-18467.87751-12211.50372 553.44956 -3330.31586 -1251.99972
n-local -1260.24308 -1258.92699 -1258.11953 -8.28218 -0.02168 -5.42763
augment 137.06155 139.31255 140.80112 -0.35512 2.30001 0.29610
Kinetic 11611.29323 11704.93391 11664.76938 -16.65403 -80.38099 -70.23567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3916136 -14.9593271 -17.9215703 2.7736343 -1.5047036 6.6532249
in kB -12.7102168 -9.8050784 -11.7466782 1.8179763 -0.9862567 4.3608507
external PRESSURE = -11.4206578 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.839E+01 0.449E+01 0.605E+02 0.295E-12 -.138E-11 0.899E-12 -.844E+01 -.456E+01 -.604E+02 -.313E-02 0.458E-02 -.836E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57046 5.99166 11.83504 -0.026757 -0.007657 -0.014247
0.26618 6.68829 12.46455 -0.019542 0.014363 -0.026343
0.35393 7.96278 11.88588 -0.011474 -0.007119 -0.010086
12.74538 8.07975 10.82347 -0.026546 -0.009395 -0.016107
1.27608 8.90700 12.31938 0.017879 -0.005200 0.012169
2.08737 8.48883 13.36658 0.026259 -0.008793 0.020434
2.04626 7.20542 0.45596 0.017028 -0.002895 0.003111
1.13911 6.25241 0.01189 0.002673 -0.001985 -0.002397
2.89563 7.17280 1.67169 0.006220 -0.016186 0.015076
3.01525 9.31741 0.73795 -0.005106 -0.000711 -0.010412
3.65213 9.06613 3.10403 -0.003962 -0.017567 0.002723
4.58383 10.09132 3.24340 0.012852 0.004598 0.000348
4.66554 10.80392 4.43998 0.003259 0.010961 0.008676
3.80996 10.46885 5.48748 0.011304 0.016156 -0.007404
2.88253 9.42852 5.35469 -0.009768 0.005556 0.018727
2.80300 8.72756 4.16642 -0.003673 -0.009415 0.003204
4.44707 12.27007 7.00580 0.001754 0.014160 -0.007598
5.83494 12.37314 7.03310 0.015379 -0.006466 0.001182
6.41644 0.03244 7.60454 0.002774 0.009753 0.003803
5.60506 1.03875 8.13122 0.018117 0.002260 -0.000537
4.21278 0.94288 8.05984 -0.002872 0.008064 0.002832
3.63893 13.29124 7.49255 -0.008055 -0.013160 -0.003061
7.15865 2.06195 9.82538 -0.000304 -0.010395 0.003300
7.27415 3.43119 10.39763 -0.016405 0.010724 -0.009750
6.31243 4.24412 9.78861 -0.003542 0.009887 0.000347
5.62822 3.44911 8.74843 -0.005112 -0.010552 -0.023913
6.10415 5.57391 10.14150 0.014694 0.007335 0.016380
6.97732 6.05760 11.10697 0.019012 -0.001922 0.015891
7.95948 5.25271 11.69085 0.000324 -0.011883 0.001174
8.13291 3.90862 11.38064 -0.009320 0.001256 -0.002273
8.81296 6.10561 12.54322 0.004845 0.013238 0.021036
7.16835 7.45096 11.59175 -0.006560 0.007049 -0.006796
9.23024 8.56414 12.53091 -0.001468 0.016891 -0.012163
10.26833 8.50458 0.03210 0.005801 0.006462 -0.001231
11.25936 9.47630 0.05878 -0.002441 -0.005516 -0.002171
11.19450 10.52935 12.61849 -0.014328 -0.021765 0.020627
10.15754 10.63502 11.69304 -0.007105 -0.009270 -0.016732
9.17645 9.65056 11.64222 0.003169 -0.002734 -0.003820
12.57880 11.97438 0.39323 -0.031290 -0.010396 -0.000501
0.44683 12.10673 0.80115 0.014602 0.007016 0.009606
0.76358 12.50345 2.10587 0.001590 -0.000566 0.013278
13.20224 12.80026 2.96480 0.027054 -0.008742 -0.008131
11.86887 12.77536 2.53470 -0.002308 0.001286 0.013619
11.55154 12.34759 1.26261 0.001509 0.006461 -0.009540
12.54352 12.31806 5.25777 0.014076 -0.009348 0.000161
12.59374 13.03337 6.53732 -0.020352 -0.003132 0.017549
0.17597 0.48396 6.50678 -0.006536 -0.004517 0.004127
0.66159 0.53526 5.08208 -0.007632 -0.007445 0.023960
0.59251 1.17379 7.64215 -0.004993 0.005444 -0.006958
13.29213 0.96839 8.75712 0.018810 0.007152 -0.002411
12.12993 0.20203 8.73208 0.017255 0.023442 0.009348
11.76890 12.88987 7.64207 -0.005372 0.016054 0.011310
11.43411 0.30712 10.02796 -0.000413 0.010374 0.009072
0.02118 1.49542 10.20516 0.011212 -0.031671 0.002510
11.89259 1.47481 12.18762 -0.013669 0.000559 -0.008075
10.54233 1.48605 12.58706 0.011233 0.003869 0.004217
10.21011 1.92998 0.38688 0.005579 0.003893 0.000907
11.18035 2.39645 1.27514 0.026064 0.002578 0.015169
12.52593 2.36452 0.89894 -0.005514 -0.000213 -0.004860
12.86613 1.89545 13.11243 -0.000397 0.007374 0.010733
9.78133 3.38467 3.03899 0.002905 0.005975 0.028856
8.83241 4.03107 2.23933 0.000627 0.000636 0.009063
7.76461 4.71199 2.83254 0.005876 -0.004427 0.012169
7.63248 4.75317 4.21953 -0.003910 0.008877 -0.001091
8.57732 4.09065 5.01672 0.006238 -0.001382 -0.012250
9.63911 3.40602 4.43561 -0.011121 0.009569 -0.000994
5.39581 5.37696 5.39250 0.007768 -0.018629 -0.023364
5.12015 6.51803 6.34037 -0.027233 -0.003519 0.014219
6.22830 7.37357 6.32944 -0.014456 -0.009718 0.003914
7.17139 6.88476 5.29837 0.003730 -0.001926 0.003774
6.37193 8.45346 7.19855 0.010325 -0.008318 -0.019267
5.30237 8.66043 8.05930 0.023629 -0.003571 -0.022813
4.14918 7.87409 8.02027 -0.000017 0.002460 -0.006411
4.02706 6.77001 7.17211 -0.014766 0.010610 0.008353
3.14619 8.49875 8.93282 -0.002253 -0.015474 -0.019728
5.10382 9.75989 9.03418 -0.009450 0.008766 0.014207
3.03886 10.78904 10.00767 -0.000496 0.013140 0.001230
1.67355 10.94291 9.73995 0.005055 0.006594 -0.004765
1.00303 12.11178 10.09358 0.016849 -0.007001 -0.002249
1.70679 13.19278 10.63284 0.014278 -0.015892 0.010116
3.03743 12.99667 11.01760 0.017345 -0.020368 -0.004281
3.69599 11.79978 10.73203 0.002676 0.000537 -0.005347
1.46908 3.64579 10.05435 -0.019367 -0.001793 -0.022408
0.06801 3.06838 10.20787 0.029317 0.003763 -0.014702
12.54414 3.59419 9.18551 0.043862 -0.002439 0.009352
12.94490 4.30654 8.10726 -0.003081 -0.010849 0.001067
0.88313 4.53124 7.86188 -0.006681 -0.004553 -0.007859
1.83822 4.18654 8.75431 0.023046 -0.009779 0.029153
11.05878 5.87054 7.89790 -0.011635 0.001505 0.010117
10.85414 6.99721 6.98545 0.000559 -0.002500 0.001810
11.50045 6.71310 5.77403 0.009635 -0.008075 -0.003598
12.28621 5.46888 5.96105 -0.019370 0.011661 -0.004331
11.37941 7.53892 4.66024 0.001819 0.001305 -0.008538
10.62106 8.68414 4.87730 -0.001065 0.019628 -0.027711
10.09729 9.01521 6.12858 -0.006507 0.016538 -0.012351
10.17144 8.17870 7.22860 -0.003658 0.010883 0.017011
9.32143 10.26268 6.00426 0.001239 0.003547 0.014550
10.08998 9.66882 3.89931 0.010374 -0.012585 0.022221
8.60715 11.69637 4.12490 -0.006490 0.025593 0.009190
7.81335 11.58359 2.97980 -0.006060 0.002416 -0.004122
7.01827 12.65445 2.57060 0.006857 -0.009700 0.004948
7.02173 0.36922 3.32058 0.017670 -0.032188 0.001133
7.86011 0.49525 4.43274 0.014396 -0.001506 0.016305
8.65396 12.90581 4.83079 0.004750 0.004311 0.003650
5.57804 1.72932 1.92964 0.011081 -0.008403 0.002954
4.38984 2.45643 2.03621 -0.006729 0.005124 0.009136
3.75013 2.86865 0.87113 -0.008164 0.007598 -0.018440
4.24424 2.55101 13.08642 -0.004811 -0.001308 0.004145
5.42883 1.81911 13.00510 -0.013968 0.007554 -0.015102
6.13276 1.41462 0.68709 0.000798 -0.000543 0.001590
12.03037 6.88512 10.91919 -0.017825 -0.011215 0.001817
3.39511 8.48999 1.83152 0.004113 0.019396 -0.053653
6.16448 2.14996 8.81581 0.005717 0.003201 -0.000230
8.37222 7.44317 12.34090 0.011710 -0.010250 0.014271
13.37890 13.01301 4.36384 0.000236 -0.002619 -0.014676
12.25565 1.05527 10.87180 -0.003652 0.002773 -0.010312
6.70602 5.63107 4.87957 0.007421 -0.001839 0.003527
3.74628 9.66650 9.47011 -0.021018 0.012340 -0.001849
12.02630 5.03605 7.30438 0.005690 -0.021278 -0.012878
9.30007 10.57845 4.64336 0.003783 -0.006128 -0.019991
3.76797 11.09626 6.70685 -0.018344 -0.006765 0.025415
12.14510 4.87012 12.08229 -0.000416 0.009844 -0.009778
12.50395 8.98703 10.03939 -0.006473 -0.013651 -0.002900
3.09417 6.24032 2.43548 0.006263 0.004757 0.017791
3.32131 10.49111 0.59698 0.007142 -0.024113 0.021940
12.22145 11.47397 12.61024 0.036108 0.028104 -0.018771
7.74151 1.04622 10.16551 -0.028222 0.046717 -0.003815
4.77149 3.82613 7.95933 0.034593 -0.028317 0.031852
9.73266 5.74348 13.26028 -0.032027 0.034363 -0.028407
6.45418 8.42104 11.38328 0.025446 -0.037947 -0.000106
10.93089 2.77037 2.59045 -0.027949 0.006175 -0.043100
11.93561 11.28380 5.01719 -0.004949 -0.009631 -0.010793
1.48947 1.27119 4.57754 0.018667 0.016303 0.015562
10.32610 13.31321 10.28121 -0.003474 -0.010300 -0.028354
2.23012 3.72057 11.02478 0.024215 0.007082 0.014581
1.20883 1.01125 10.84087 -0.041460 0.010541 -0.006877
4.69719 4.42754 5.10530 -0.007916 -0.004519 -0.001371
8.16589 7.44320 4.85610 -0.007000 0.016928 0.008829
2.00750 8.09834 9.14674 0.017002 -0.006988 -0.008005
5.91552 10.60018 9.37509 0.000144 0.004215 -0.006659
6.19442 1.43985 3.13239 -0.016321 0.029611 0.001942
10.50419 5.66400 8.97564 -0.023844 -0.020240 0.030821
13.03899 4.90754 5.18544 0.026881 -0.026252 -0.041459
8.76376 10.87987 6.90824 -0.013863 0.005748 0.028550
10.23384 9.68790 2.69213 -0.002683 0.010891 -0.030427
1.31941 9.91523 11.91321 -0.007701 -0.009183 -0.006297
1.04150 5.26604 0.46546 0.008967 -0.001698 0.012737
5.21984 10.36081 2.40256 -0.004740 -0.001333 0.015366
5.37310 11.62491 4.53293 0.010603 0.017867 0.019000
2.20429 9.21146 6.18041 -0.001535 0.004351 -0.001681
2.06314 7.93602 4.05164 -0.002866 -0.003740 -0.013010
6.47875 11.56781 6.68557 -0.008292 0.008497 0.004593
7.50043 0.08974 7.68888 -0.003599 0.009937 0.009955
3.58918 1.72479 8.48712 0.004230 -0.003191 0.000366
2.56171 13.14804 7.48809 -0.007838 -0.008110 -0.001435
5.34233 6.19444 9.67270 -0.004320 -0.013431 -0.015650
8.91171 3.29884 11.83861 0.005387 0.018127 0.016358
10.28861 7.69428 0.75309 0.009084 0.016471 -0.001073
12.03471 9.43144 0.82178 0.009962 0.009533 0.001308
10.11553 11.48539 11.01472 -0.003018 -0.015316 -0.001750
8.37289 9.74056 10.91253 -0.004460 -0.009773 -0.008783
1.24351 11.84782 0.10305 -0.004672 0.006889 0.020272
1.80644 12.53700 2.42169 0.005091 0.003993 0.025310
11.07148 13.06641 3.21841 0.003498 -0.003068 -0.013361
10.51162 12.27675 0.94768 0.003703 -0.004078 -0.019387
1.45636 1.83616 7.60734 -0.002952 0.000062 0.029676
10.90632 12.22239 7.67760 -0.000776 -0.016176 -0.028881
9.77523 1.11334 11.91142 -0.008265 -0.008640 -0.013973
9.16266 1.89047 0.68553 0.002390 -0.009183 -0.023944
13.28561 2.68352 1.61383 0.004663 0.002463 0.015273
0.45339 1.85788 12.88800 -0.012977 0.005720 0.026348
8.96577 4.06903 1.16153 -0.020092 0.010234 -0.004653
7.04852 5.24723 2.20815 -0.013935 0.009057 -0.014900
8.48539 4.13796 6.10468 0.014199 -0.011496 -0.011103
10.38730 2.90089 5.04849 0.001619 0.002428 0.000366
7.24657 9.10379 7.20388 -0.011582 0.013130 0.015530
3.13116 6.15289 7.15809 0.011894 -0.011663 -0.018734
1.09833 10.14144 9.28397 -0.005726 -0.003231 -0.003784
13.40382 12.13449 9.90233 0.003905 -0.009491 -0.003943
3.56550 0.32959 11.53254 -0.000548 -0.017084 -0.006751
4.73654 11.68186 11.02255 -0.004226 0.000718 -0.001453
13.20473 3.36712 11.18233 0.009498 0.020673 0.027080
11.48819 3.42855 9.39070 -0.025203 0.001437 -0.005741
1.15818 5.00969 6.92112 -0.018792 -0.009694 0.009623
2.89083 4.40315 8.57452 -0.009483 -0.012135 0.007747
11.81613 7.28973 3.69246 -0.010090 0.005466 0.000211
9.71852 8.42415 8.18926 0.000186 -0.006528 0.010478
7.79420 10.64437 2.42658 -0.010061 0.018938 0.003950
6.36375 12.53907 1.70797 -0.002888 0.009987 0.004153
7.84323 1.43234 4.98623 0.008885 -0.014513 -0.002882
9.28420 13.00064 5.71263 0.005030 -0.012156 0.002326
4.00017 2.70241 3.02562 0.014435 -0.003152 -0.011975
2.83013 3.44964 0.95019 -0.002423 0.010051 -0.015514
5.84904 1.54300 12.03739 -0.011086 0.007587 0.003451
7.06943 0.86421 0.60851 -0.004269 0.003970 0.015026
11.24595 6.63185 10.30961 0.004743 0.002965 -0.000596
3.72713 2.87783 12.18702 -0.012181 0.000834 -0.009339
-----------------------------------------------------------------------------------
total drift: -0.046741 -0.064476 0.032623
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4778018830 eV
energy without entropy= -1428.5269982534 energy(sigma->0) = -1428.49420067
d Force = 0.1095265E-04[-0.748E-06, 0.227E-04] d Energy = 0.1074960E-04 0.203E-06
d Force = 0.1383691E+00[ 0.138E+00, 0.138E+00] d Ewald = 0.1383697E+00-0.655E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8891997E-03 (-0.6241416E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5123684 magnetization
free energy = -0.142847868649E+04 energy without entropy= -0.142852778495E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1280844E-03 (-0.1674800E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5122169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
0.9610
free energy = -0.142847881458E+04 energy without entropy= -0.142852789055E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1021079E-04 (-0.6020274E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5121548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
1.0386 1.7333
free energy = -0.142847880437E+04 energy without entropy= -0.142852785599E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2261426E-05 (-0.1766744E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5121548 magnetization
free energy = -0.142847880210E+04 energy without entropy= -0.142852780080E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1254 2 -55.2102 3 -55.2301 4 -57.1478 5 -55.0752
6 -55.2770 7 -55.2920 8 -55.1780 9 -57.2132 10 -57.2395
11 -55.3240 12 -54.4078 13 -54.2924 14 -55.8424 15 -54.3456
16 -54.4620 17 -55.6581 18 -54.2378 19 -54.3384 20 -55.3803
21 -54.3913 22 -54.2290 23 -57.4073 24 -55.5164 25 -55.5138
26 -57.4489 27 -55.4165 28 -55.5237 29 -55.4889 30 -55.3348
31 -57.3853 32 -57.4350 33 -55.3050 34 -54.1076 35 -54.0635
36 -55.4193 37 -53.8667 38 -54.1309 39 -55.5625 40 -54.1283
41 -54.2972 42 -55.2442 43 -54.2553 44 -54.1152 45 -57.2935
46 -55.3215 47 -55.4012 48 -57.2859 49 -55.2682 50 -55.4728
51 -55.2427 52 -55.1894 53 -56.9304 54 -57.4800 55 -55.3607
56 -54.1947 57 -54.2813 58 -55.6863 59 -54.1670 60 -54.2621
61 -55.9702 62 -54.3766 63 -54.5535 64 -55.3999 65 -54.6594
66 -54.5024 67 -57.2062 68 -55.3828 69 -55.3839 70 -57.2726
71 -55.2230 72 -55.3276 73 -55.3732 74 -55.3037 75 -57.3139
76 -57.1630 77 -55.3027 78 -54.1634 79 -54.2168 80 -55.7399
81 -54.1253 82 -54.1796 83 -56.4407 84 -55.0139 85 -55.0076
86 -56.0242 87 -55.1672 88 -54.6089 89 -57.8513 90 -55.5803
91 -55.5855 92 -57.6951 93 -55.3952 94 -55.4229 95 -55.4037
96 -55.3840 97 -57.3301 98 -57.2752 99 -55.4350 100 -54.5326
101 -54.4228 102 -55.8502 103 -54.3013 104 -54.5094 105 -55.4515
106 -53.7779 107 -53.8395 108 -53.6394 109 -53.9716 110 -54.0370
111 -70.2484 112 -70.5947 113 -70.8888 114 -70.8524 115 -70.6749
116 -70.5461 117 -70.5807 118 -70.6799 119 -71.1738 120 -70.7846
121 -77.2418 122 -75.8237 123 -75.7953 124 -75.9181 125 -75.9828
126 -76.8522 127 -76.0848 128 -76.1734 129 -76.1312 130 -76.1424
131 -77.2776 132 -76.0720 133 -75.9213 134 -75.5128 135 -75.7442
136 -77.1765 137 -75.8343 138 -76.0058 139 -75.9989 140 -75.8682
141 -77.1294 142 -76.6775 143 -76.4202 144 -76.0480 145 -75.9660
146 -37.9382 147 -38.0903 148 -37.5995 149 -37.6143 150 -37.7344
151 -37.7473 152 -37.4641 153 -37.4895 154 -37.7346 155 -37.6351
156 -38.3913 157 -38.1952 158 -37.2672 159 -37.4022 160 -36.9393
161 -37.2655 162 -37.3212 163 -37.4085 164 -37.5645 165 -37.4287
166 -38.2705 167 -38.1040 168 -37.2293 169 -37.7009 170 -37.3919
171 -37.4190 172 -37.6068 173 -37.7089 174 -38.0142 175 -37.8489
176 -38.1567 177 -38.2469 178 -37.2539 179 -37.6616 180 -37.3544
181 -37.1872 182 -37.8585 183 -38.0919 184 -38.1674 185 -37.7317
186 -38.3157 187 -38.3545 188 -37.6895 189 -37.7343 190 -37.5866
191 -37.8029 192 -36.8757 193 -37.0328 194 -37.3283 195 -37.5691
196 -39.8290 197 -36.8026
E-fermi : -0.3753 XC(G=0): -7.3703 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9794 2.00000
2 -22.6517 2.00000
3 -22.6468 2.00000
4 -22.6049 2.00000
5 -22.5747 2.00000
6 -22.5704 2.00000
7 -22.5548 2.00000
8 -22.5216 2.00000
9 -22.4467 2.00000
10 -22.4250 2.00000
11 -22.3806 2.00000
12 -22.3760 2.00000
13 -22.3312 2.00000
14 -22.2860 2.00000
15 -22.2029 2.00000
16 -22.0828 2.00000
17 -22.0677 2.00000
18 -21.9598 2.00000
19 -21.9100 2.00000
20 -21.8702 2.00000
21 -21.8632 2.00000
22 -21.8434 2.00000
23 -21.7773 2.00000
24 -21.7189 2.00000
25 -21.4784 2.00000
26 -20.2731 2.00000
27 -19.9354 2.00000
28 -19.8703 2.00000
29 -19.8657 2.00000
30 -19.7513 2.00000
31 -19.7193 2.00000
32 -19.7085 2.00000
33 -19.6664 2.00000
34 -19.6237 2.00000
35 -19.3635 2.00000
36 -18.1559 2.00000
37 -18.0836 2.00000
38 -17.9505 2.00000
39 -17.9061 2.00000
40 -17.7357 2.00000
41 -17.2700 2.00000
42 -17.1089 2.00000
43 -17.0940 2.00000
44 -16.9599 2.00000
45 -16.8848 2.00000
46 -16.8246 2.00000
47 -16.7423 2.00000
48 -16.6670 2.00000
49 -16.5714 2.00000
50 -16.3912 2.00000
51 -16.0072 2.00000
52 -15.9334 2.00000
53 -15.8366 2.00000
54 -15.7315 2.00000
55 -15.6013 2.00000
56 -15.3441 2.00000
57 -15.2651 2.00000
58 -15.2367 2.00000
59 -15.0425 2.00000
60 -14.9931 2.00000
61 -14.9688 2.00000
62 -14.7636 2.00000
63 -14.7348 2.00000
64 -14.6993 2.00000
65 -14.3998 2.00000
66 -14.3239 2.00000
67 -14.2643 2.00000
68 -14.2038 2.00000
69 -14.1749 2.00000
70 -14.1561 2.00000
71 -14.0670 2.00000
72 -14.0068 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 900.29908 900.29908 900.29908
Ewald -3822.21606 87.67896 -2992.15448 -201.76747 2251.31302 1113.04612
Hartree 5989.19283 9653.27384 6510.71566 -324.93907 1149.68577 216.20683
E(xc) -2772.72613 -2774.57906 -2772.39254 0.99399 5.77261 4.78017
Local -10802.12728-18466.90970-12211.79529 553.73263 -3330.32633 -1251.99599
n-local -1260.22820 -1258.91556 -1258.09698 -8.27576 -0.01237 -5.39916
augment 137.06339 139.31281 140.80314 -0.35675 2.30225 0.29451
Kinetic 11611.26507 11704.93231 11664.63822 -16.69858 -80.30780 -70.56223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4773015 -14.9073083 -17.9831746 2.6890030 -1.5728615 6.3702365
in kB -12.7663809 -9.7709827 -11.7870567 1.7625048 -1.0309308 4.1753662
external PRESSURE = -11.4414734 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.324E+02 -.251E+02 0.330E+02 -.327E+02 0.298E+02 -.367E+02 0.264E+00 -.470E+01 0.370E+01 -.321E-03 -.263E-03 -.270E-03
0.404E+02 -.271E+02 0.345E+02 -.448E+02 0.277E+02 -.385E+02 0.439E+01 -.593E+00 0.392E+01 -.172E-03 -.506E-04 -.102E-03
-.562E+02 0.212E+01 0.159E+02 0.606E+02 -.349E+01 -.196E+02 -.432E+01 0.137E+01 0.371E+01 0.453E-03 -.316E-03 -.586E-03
-.711E+02 -.906E+01 -.117E+02 0.767E+02 0.925E+01 0.134E+02 -.562E+01 -.192E+00 -.165E+01 0.346E-03 -.243E-03 0.107E-03
0.455E+02 -.283E+02 -.232E+02 -.499E+02 0.299E+02 0.268E+02 0.432E+01 -.155E+01 -.358E+01 -.516E-03 -.794E-04 0.526E-03
0.753E+02 -.200E+01 0.949E+01 -.809E+02 0.160E+01 -.112E+02 0.560E+01 0.389E+00 0.166E+01 -.404E-03 -.350E-03 0.385E-04
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0.481E+02 0.327E+02 -.634E+01 -.527E+02 -.363E+02 0.657E+01 0.468E+01 0.362E+01 -.252E+00 -.274E-03 -.223E-03 0.211E-04
0.653E+02 0.179E+02 0.125E+02 -.695E+02 -.200E+02 -.163E+02 0.417E+01 0.217E+01 0.375E+01 -.557E-03 -.195E-03 -.439E-03
0.653E+02 0.124E+02 -.878E+01 -.708E+02 -.126E+02 0.103E+02 0.556E+01 0.237E+00 -.157E+01 -.708E-03 0.174E-04 0.135E-03
-.621E+02 -.322E+02 -.493E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.383E+01 0.302E-03 0.248E-03 0.851E-04
-.708E+02 -.834E+01 -.314E+02 0.766E+02 0.811E+01 0.301E+02 -.575E+01 0.234E+00 0.135E+01 0.477E-03 -.160E-04 -.305E-03
0.114E+02 -.719E+01 0.422E+02 -.106E+02 0.750E+01 -.480E+02 -.775E+00 -.304E+00 0.588E+01 -.333E-03 0.331E-03 0.876E-04
0.482E+02 -.339E+02 0.471E+02 -.520E+02 0.367E+02 -.505E+02 0.384E+01 -.283E+01 0.332E+01 0.340E-04 0.198E-03 0.315E-03
-.138E+01 0.147E+02 -.593E+02 0.917E+00 -.145E+02 0.649E+02 0.479E+00 -.229E+00 -.568E+01 -.133E-03 0.118E-03 0.161E-03
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0.556E+02 0.320E+02 0.181E+02 -.604E+02 -.354E+02 -.182E+02 0.486E+01 0.338E+01 0.820E-01 0.191E-03 0.458E-03 0.278E-04
0.413E+02 0.311E+02 0.385E+02 -.445E+02 -.355E+02 -.409E+02 0.323E+01 0.445E+01 0.243E+01 0.325E-03 0.109E-03 -.409E-04
0.477E+02 0.297E+02 0.110E+02 -.535E+02 -.297E+02 -.118E+02 0.588E+01 0.365E-01 0.816E+00 0.491E-03 -.312E-03 -.266E-03
-.455E+02 -.329E+02 -.474E+02 0.483E+02 0.371E+02 0.501E+02 -.280E+01 -.427E+01 -.278E+01 0.738E-04 -.542E-03 -.492E-03
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0.654E+01 -.259E+02 -.577E+02 -.825E+01 0.276E+02 0.629E+02 0.173E+01 -.165E+01 -.517E+01 -.518E-04 0.220E-03 -.468E-03
0.733E+02 0.117E+02 -.163E+00 -.790E+02 -.125E+02 0.129E+01 0.573E+01 0.796E+00 -.114E+01 -.661E-04 0.337E-03 -.418E-03
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-.412E+02 -.187E+02 0.138E+02 0.470E+02 0.198E+02 -.147E+02 -.576E+01 -.112E+01 0.993E+00 0.395E-03 0.199E-03 -.308E-03
-.409E+02 0.216E+02 0.635E+02 0.433E+02 -.229E+02 -.688E+02 -.234E+01 0.135E+01 0.524E+01 0.173E-06 -.148E-04 0.219E-03
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.623E+02 0.242E+01 -.138E+01 -.522E+01 -.120E-03 0.864E-06 0.715E-04
0.228E+02 0.497E+02 0.550E+02 -.229E+02 -.547E+02 -.580E+02 0.397E-01 0.503E+01 0.300E+01 -.376E-03 -.139E-03 0.751E-04
0.379E+02 0.215E+02 0.613E+02 -.415E+02 -.222E+02 -.660E+02 0.352E+01 0.632E+00 0.464E+01 0.799E-04 -.345E-03 0.279E-03
0.333E-01 -.462E+02 -.372E+02 -.150E+00 0.513E+02 0.401E+02 0.125E+00 -.507E+01 -.294E+01 -.171E-03 -.803E-04 0.250E-03
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0.381E+02 -.158E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.209E+01 -.135E+01 -.534E+01 0.156E-03 0.861E-04 0.368E-03
0.440E+02 -.293E+02 -.181E+02 -.488E+02 0.324E+02 0.185E+02 0.484E+01 -.309E+01 -.442E+00 0.155E-03 0.229E-03 0.261E-03
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-.400E+02 0.357E+02 0.209E+02 0.449E+02 -.386E+02 -.214E+02 -.495E+01 0.292E+01 0.477E+00 -.101E-03 -.318E-03 0.306E-04
0.563E+02 0.235E+01 0.313E+02 -.619E+02 -.419E+01 -.356E+02 0.558E+01 0.185E+01 0.431E+01 0.173E-03 0.223E-03 -.104E-03
0.895E+01 -.182E+02 0.176E+02 -.119E+02 0.200E+02 -.225E+02 0.290E+01 -.184E+01 0.486E+01 0.312E-03 -.198E-03 0.206E-05
-----------------------------------------------------------------------------------------------
0.842E+01 0.444E+01 0.606E+02 -.773E-12 0.760E-12 -.892E-12 -.845E+01 -.450E+01 -.605E+02 -.134E-01 -.125E-01 -.448E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57001 5.99159 11.83476 -0.011316 0.008217 -0.009919
0.26598 6.68839 12.46426 -0.012187 0.001563 -0.011929
0.35370 7.96266 11.88570 -0.002569 0.004031 -0.007083
12.74485 8.07956 10.82319 -0.016728 -0.007957 -0.008415
1.27633 8.90688 12.31949 0.008667 -0.008951 0.006045
2.08781 8.48872 13.36673 0.012942 -0.009277 0.004988
2.04665 7.20533 0.45605 0.007456 -0.014866 0.000969
1.13922 6.25233 0.01191 -0.001679 0.005010 -0.009018
2.89585 7.17263 1.67202 0.004623 -0.009528 0.002951
3.01532 9.31728 0.73794 -0.005142 -0.008007 -0.010079
3.65219 9.06594 3.10419 -0.001499 -0.009613 -0.005192
4.58386 10.09139 3.24375 0.003749 -0.004245 0.002089
4.66562 10.80417 4.44012 0.005685 0.012731 0.009465
3.81005 10.46908 5.48742 0.001675 0.009413 0.002180
2.88254 9.42867 5.35471 -0.003585 0.004834 0.007077
2.80286 8.72738 4.16652 0.004735 -0.002334 -0.000652
4.44711 12.27022 7.00569 0.000489 0.007275 -0.005007
5.83508 12.37320 7.03319 0.003215 -0.000100 0.002393
6.41651 0.03253 7.60458 0.004115 0.009166 0.003711
5.60530 1.03888 8.13120 0.001300 -0.001581 -0.002859
4.21276 0.94284 8.05980 0.006232 0.002634 0.000384
3.63876 13.29108 7.49253 -0.000280 -0.003753 -0.000427
7.15868 2.06190 9.82549 -0.016979 0.026038 -0.004765
7.27402 3.43138 10.39765 -0.012807 0.004379 -0.008973
6.31230 4.24410 9.78848 -0.002493 0.016007 0.002816
5.62812 3.44892 8.74804 0.013083 -0.008004 -0.000594
6.10420 5.57403 10.14161 0.006721 0.003330 0.006469
6.97746 6.05753 11.10709 0.013652 0.001643 0.012078
7.95956 5.25270 11.69103 0.002047 -0.010044 0.003546
8.13292 3.90862 11.38077 -0.005360 0.000277 0.000564
8.81310 6.10587 12.54356 -0.010780 0.011460 0.004994
7.16822 7.45101 11.59161 0.018567 -0.019221 0.004196
9.23030 8.56442 12.53077 -0.000228 0.003773 -0.003691
10.26847 8.50474 0.03209 0.001354 0.004179 -0.002548
11.25960 9.47624 0.05895 0.000415 -0.005131 0.001043
11.19423 10.52892 12.61865 0.000916 0.005558 0.004142
10.15741 10.63483 11.69275 0.000127 -0.011066 -0.006038
9.17626 9.65051 11.64190 -0.000229 -0.001015 -0.007656
12.57846 11.97429 0.39311 -0.003278 -0.000878 0.009678
0.44688 12.10696 0.80160 -0.005577 0.001665 0.000435
0.76380 12.50344 2.10619 0.006837 -0.000794 0.010902
13.20254 12.80009 2.96490 0.011254 -0.006183 -0.009061
11.86906 12.77529 2.53463 0.003198 -0.000867 0.007422
11.55139 12.34772 1.26245 0.004332 0.004217 -0.007302
12.54365 12.31791 5.25770 0.006050 -0.017325 -0.003951
12.59350 13.03340 6.53730 -0.014132 -0.002183 0.016197
0.17581 0.48402 6.50707 -0.008162 -0.009176 -0.005025
0.66153 0.53521 5.08260 -0.001597 -0.004008 0.009372
0.59245 1.17388 7.64218 -0.004290 0.006939 0.002290
13.29220 0.96858 8.75729 0.020732 0.003319 -0.010375
12.13014 0.20231 8.73192 0.007283 0.019692 0.017723
11.76884 12.89008 7.64209 -0.008729 0.009725 0.005580
11.43413 0.30727 10.02786 0.005155 0.009158 -0.000382
0.02132 1.49511 10.20534 0.006744 -0.019233 -0.003442
11.89246 1.47491 12.18756 -0.005322 0.000784 -0.007987
10.54229 1.48597 12.58682 0.003760 0.004681 0.008324
10.21034 1.93005 0.38686 0.008033 0.000722 -0.007531
11.18061 2.39652 1.27532 0.008742 -0.000223 0.001443
12.52603 2.36466 0.89920 0.002604 0.000422 -0.003224
12.86598 1.89558 13.11264 -0.005234 0.005468 0.006958
9.78129 3.38483 3.03934 0.007379 0.001763 0.003142
8.83246 4.03106 2.23949 -0.010421 0.008536 0.009768
7.76443 4.71213 2.83262 0.005656 -0.002877 -0.001806
7.63247 4.75326 4.21954 -0.005583 0.009963 -0.001850
8.57735 4.09068 5.01645 0.007421 -0.002641 -0.001487
9.63920 3.40601 4.43561 -0.007689 0.007603 0.007996
5.39591 5.37664 5.39217 -0.001053 -0.010469 -0.012231
5.11994 6.51790 6.34043 -0.020617 -0.005364 0.008184
6.22800 7.37356 6.32961 -0.007499 -0.019887 -0.008584
7.17128 6.88478 5.29848 -0.010327 -0.004838 0.011520
6.37203 8.45340 7.19832 0.003242 -0.001831 -0.008061
5.30255 8.66044 8.05909 0.012363 -0.000675 -0.014298
4.14922 7.87404 8.01997 0.005390 0.011897 0.000087
4.02690 6.77009 7.17211 -0.010004 0.003382 0.000751
3.14627 8.49847 8.93242 0.010793 -0.000467 -0.015444
5.10371 9.76004 9.03432 -0.004206 0.007144 0.008412
3.03888 10.78922 10.00759 0.001014 0.003064 -0.002956
1.67364 10.94283 9.73976 -0.003035 0.005612 -0.006176
1.00315 12.11170 10.09352 0.009907 -0.009316 -0.003748
1.70706 13.19244 10.63296 0.002961 0.000860 0.009890
3.03772 12.99646 11.01759 0.011819 -0.012038 -0.002642
3.69621 11.79971 10.73193 0.003678 0.001243 -0.003494
1.46905 3.64572 10.05426 0.016168 0.000767 0.013800
0.06851 3.06847 10.20763 0.017853 0.002254 0.011715
12.54483 3.59411 9.18557 -0.002101 -0.006842 0.013069
12.94475 4.30635 8.10714 0.013096 -0.006763 -0.003947
0.88303 4.53104 7.86192 0.003251 -0.010160 0.006876
1.83842 4.18628 8.75470 -0.000867 -0.002829 0.008047
11.05862 5.87048 7.89790 -0.005951 -0.006640 0.007731
10.85418 6.99720 6.98546 -0.001466 0.000137 0.004180
11.50052 6.71312 5.77397 0.003596 -0.002655 0.000030
12.28586 5.46903 5.96101 0.006221 -0.011575 -0.018476
11.37937 7.53901 4.66029 -0.002826 0.007201 -0.006556
10.62101 8.68445 4.87696 0.004721 0.002827 -0.005472
10.09729 9.01538 6.12850 -0.001847 0.005865 -0.005843
10.17147 8.17874 7.22874 0.001900 0.010834 -0.001616
9.32152 10.26264 6.00444 -0.002029 0.009221 0.002121
10.09007 9.66874 3.89962 0.005768 0.002529 -0.021135
8.60705 11.69675 4.12494 0.001079 0.005205 0.005437
7.81324 11.58368 2.97974 -0.001757 0.001724 0.001402
7.01819 12.65431 2.57047 0.003121 -0.004421 0.003653
7.02207 0.36876 3.32070 0.001132 -0.001906 0.002709
7.86037 0.49519 4.43303 0.007264 -0.002458 0.006459
8.65422 12.90588 4.83111 0.005195 0.002614 0.003681
5.57822 1.72917 1.92982 -0.005104 0.003039 -0.010541
4.38975 2.45650 2.03607 0.004241 -0.001749 -0.003613
3.75003 2.86876 0.87091 -0.005207 0.005383 -0.013397
4.24405 2.55107 13.08619 -0.007360 0.000684 0.004836
5.42857 1.81925 13.00515 -0.009818 0.004725 -0.015011
6.13271 1.41464 0.68702 -0.002508 0.001076 0.008554
12.02984 6.88496 10.91909 -0.014867 -0.003435 -0.000137
3.39527 8.49021 1.83101 0.010434 0.003643 -0.016742
6.16456 2.15006 8.81568 0.007577 -0.003096 -0.001151
8.37245 7.44306 12.34113 0.001290 0.004096 0.007228
13.37898 13.01279 4.36376 0.003561 0.003568 0.003272
12.25559 1.05543 10.87158 -0.006720 0.003472 0.000684
6.70600 5.63102 4.87961 0.009066 -0.003020 0.002476
3.74612 9.66664 9.46996 -0.012143 0.006996 -0.005481
12.02627 5.03566 7.30411 -0.008599 -0.009300 -0.007179
9.30022 10.57839 4.64310 -0.004976 0.003822 -0.001969
3.76777 11.09620 6.70707 -0.010697 -0.001959 0.018456
12.14508 4.87025 12.08214 -0.009364 -0.010348 -0.006403
12.50374 8.98688 10.03917 -0.009076 -0.012394 -0.005967
3.09434 6.24034 2.43596 0.007079 0.006321 0.018119
3.32140 10.49077 0.59730 0.010234 -0.001582 0.015451
12.22183 11.47431 12.61005 0.013249 0.006035 -0.017341
7.74130 1.04671 10.16571 -0.011048 0.013952 0.004796
4.77150 3.82585 7.95933 0.017871 -0.021424 0.014834
9.73274 5.74390 13.26030 -0.015483 0.026082 -0.014595
6.45432 8.42070 11.38312 0.009047 -0.013896 -0.004380
10.93066 2.77048 2.58997 -0.025111 0.009513 -0.019419
11.93559 11.28358 5.01685 0.001850 0.001103 -0.004961
1.48951 1.27124 4.57810 0.012586 0.010910 0.019352
10.32618 13.31303 10.28052 -0.007827 -0.009667 -0.022300
2.23067 3.72071 11.02515 -0.005494 0.003283 -0.019107
1.20837 1.01139 10.84099 -0.020190 -0.011910 -0.002577
4.69701 4.42734 5.10518 -0.003241 -0.003665 -0.003224
8.16550 7.44346 4.85644 0.004737 0.020108 0.002625
2.00790 8.09817 9.14652 -0.002518 -0.014558 -0.005270
5.91553 10.60044 9.37511 -0.005247 -0.001459 -0.007604
6.19422 1.44024 3.13243 0.007590 0.001403 0.013421
10.50410 5.66362 8.97561 -0.023730 -0.017838 0.028479
13.03894 4.90739 5.18532 0.011674 -0.012846 -0.029094
8.76373 10.87976 6.90836 -0.013699 0.006640 0.028257
10.23368 9.68819 2.69200 -0.002354 0.005951 -0.007170
1.31926 9.91521 11.91302 -0.006029 -0.014496 -0.002073
1.04166 5.26590 0.46576 0.008393 0.003177 0.009177
5.21959 10.36070 2.40303 0.001790 0.001600 0.007345
5.37321 11.62516 4.53335 0.009763 0.016773 0.017088
2.20445 9.21160 6.18015 -0.007458 0.003441 0.006762
2.06313 7.93598 4.05130 -0.006805 -0.006807 -0.010405
6.47854 11.56802 6.68569 -0.001308 0.000877 0.001706
7.50041 0.08999 7.68912 -0.000615 0.008744 0.009141
3.58935 1.72468 8.48711 0.000713 0.000312 0.002197
2.56160 13.14784 7.48804 -0.009025 -0.008155 -0.001208
5.34204 6.19435 9.67226 0.004708 -0.017108 -0.008463
8.91204 3.29903 11.83907 -0.001950 0.020789 0.010973
10.28886 7.69453 0.75318 0.007017 0.015737 -0.002237
12.03511 9.43158 0.82204 0.005500 0.009209 -0.002832
10.11542 11.48517 11.01457 -0.001493 -0.012311 -0.003436
8.37255 9.74041 10.91210 0.000175 -0.010224 -0.004727
1.24328 11.84798 0.10354 0.001073 0.005646 0.015652
1.80663 12.53711 2.42229 0.003655 0.003298 0.022803
11.07170 13.06630 3.21801 -0.000996 -0.000831 -0.006920
10.51163 12.27661 0.94716 0.001679 -0.002160 -0.016267
1.45628 1.83617 7.60794 -0.000644 0.000982 0.025818
10.90641 12.22215 7.67702 0.001625 -0.011482 -0.024322
9.77493 1.11311 11.91105 -0.000863 -0.004834 -0.007133
9.16275 1.89025 0.68495 0.003017 -0.007406 -0.020225
13.28589 2.68364 1.61426 -0.000289 0.000174 0.009686
0.45316 1.85802 12.88860 -0.007865 0.005023 0.022660
8.96528 4.06929 1.16151 -0.017161 0.007762 0.000136
7.04821 5.24744 2.20776 -0.005845 0.002754 -0.006335
8.48575 4.13767 6.10449 0.012312 -0.010086 -0.012568
10.38744 2.90087 5.04865 -0.001562 0.004460 -0.001986
7.24627 9.10402 7.20421 -0.005823 0.013425 0.011902
3.13143 6.15269 7.15773 0.004798 -0.013252 -0.016490
1.09806 10.14129 9.28384 -0.000016 0.001371 -0.001234
13.40370 12.13428 9.90219 0.012098 -0.008172 -0.002114
3.56568 0.32945 11.53254 -0.000097 -0.017059 -0.006472
4.73670 11.68190 11.02262 -0.003753 -0.000936 -0.002469
13.20509 3.36745 11.18267 0.013964 0.014716 0.010715
11.48787 3.42868 9.39046 0.004132 0.002863 -0.007240
1.15768 5.00952 6.92128 -0.014105 -0.007291 0.004668
2.89071 4.40287 8.57479 -0.000352 -0.009770 0.006641
11.81582 7.28990 3.69268 -0.005692 0.002630 -0.007731
9.71865 8.42396 8.18919 -0.003644 -0.003635 0.017917
7.79395 10.64459 2.42652 -0.008079 0.015237 0.003916
6.36350 12.53922 1.70777 -0.000253 0.010133 0.007708
7.84343 1.43223 4.98630 0.008027 -0.009975 -0.000933
9.28451 13.00043 5.71297 0.004457 -0.011892 0.001066
4.00058 2.70228 3.02534 0.008024 0.000834 -0.002445
2.83013 3.44983 0.94976 -0.004216 0.010855 -0.014021
5.84870 1.54322 12.03754 -0.008784 0.006059 -0.000800
7.06935 0.86429 0.60894 -0.001846 0.002843 0.010589
11.24569 6.63184 10.30932 0.000480 0.000746 -0.002540
3.72677 2.87790 12.18677 -0.009558 -0.000586 -0.006981
-----------------------------------------------------------------------------------
total drift: -0.044882 -0.065526 0.040029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4788021037 eV
energy without entropy= -1428.5278007977 energy(sigma->0) = -1428.49513500
d Force = 0.9939184E-03[ 0.630E-03, 0.136E-02] d Energy = 0.1000221E-02-0.630E-05
d Force = 0.5758723E+00[ 0.575E+00, 0.577E+00] d Ewald = 0.5758723E+00 0.625E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001000 1 .order -0.000994 -0.001358 -0.000630
(g-gl).g = 0.518E-02 g.g = 0.511E-02 gl.gl = 0.243E-01
g(Force) = 0.511E-02 g(Stress)= 0.000E+00 ortho =-0.463E-04
gamma = 0.21324
trial = 0.26652
opt step = 0.49673 (harmonic = 0.49673) maximal distance =0.00128212
next E = -1428.479068 (d E = -0.00127)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1939797E-03 (-0.4651081E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5121740 magnetization
free energy = -0.142847899834E+04 energy without entropy= -0.142852789633E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.9500985E-04 (-0.1242292E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5120279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
0.9652
free energy = -0.142847909335E+04 energy without entropy= -0.142852795783E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.7511801E-05 (-0.4305819E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5120279 magnetization
free energy = -0.142847908584E+04 energy without entropy= -0.142852792511E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1262 2 -55.2091 3 -55.2290 4 -57.1485 5 -55.0748
6 -55.2758 7 -55.2908 8 -55.1775 9 -57.2139 10 -57.2394
11 -55.3242 12 -54.4078 13 -54.2935 14 -55.8427 15 -54.3458
16 -54.4629 17 -55.6581 18 -54.2385 19 -54.3388 20 -55.3804
21 -54.3914 22 -54.2296 23 -57.4084 24 -55.5154 25 -55.5126
26 -57.4495 27 -55.4160 28 -55.5227 29 -55.4880 30 -55.3342
31 -57.3850 32 -57.4359 33 -55.3051 34 -54.1078 35 -54.0647
36 -55.4186 37 -53.8675 38 -54.1319 39 -55.5608 40 -54.1263
41 -54.2962 42 -55.2431 43 -54.2542 44 -54.1140 45 -57.2927
46 -55.3218 47 -55.4015 48 -57.2851 49 -55.2684 50 -55.4726
51 -55.2424 52 -55.1894 53 -56.9300 54 -57.4810 55 -55.3596
56 -54.1940 57 -54.2795 58 -55.6861 59 -54.1664 60 -54.2611
61 -55.9704 62 -54.3764 63 -54.5541 64 -55.4004 65 -54.6596
66 -54.5031 67 -57.2067 68 -55.3826 69 -55.3841 70 -57.2734
71 -55.2231 72 -55.3279 73 -55.3737 74 -55.3037 75 -57.3149
76 -57.1627 77 -55.3042 78 -54.1646 79 -54.2180 80 -55.7404
81 -54.1268 82 -54.1807 83 -56.4387 84 -55.0150 85 -55.0083
86 -56.0238 87 -55.1673 88 -54.6083 89 -57.8520 90 -55.5819
91 -55.5869 92 -57.6944 93 -55.3962 94 -55.4242 95 -55.4051
96 -55.3852 97 -57.3307 98 -57.2743 99 -55.4359 100 -54.5331
101 -54.4243 102 -55.8497 103 -54.3027 104 -54.5108 105 -55.4499
106 -53.7760 107 -53.8384 108 -53.6382 109 -53.9704 110 -54.0354
111 -70.2505 112 -70.5946 113 -70.8887 114 -70.8502 115 -70.6741
116 -70.5460 117 -70.5823 118 -70.6790 119 -71.1736 120 -70.7831
121 -77.2425 122 -75.8246 123 -75.7964 124 -75.9208 125 -75.9809
126 -76.8503 127 -76.0873 128 -76.1745 129 -76.1301 130 -76.1456
131 -77.2752 132 -76.0707 133 -75.9205 134 -75.5126 135 -75.7401
136 -77.1754 137 -75.8346 138 -76.0072 139 -76.0006 140 -75.8677
141 -77.1270 142 -76.6795 143 -76.4175 144 -76.0504 145 -75.9626
146 -37.9361 147 -38.0888 148 -37.6014 149 -37.6153 150 -37.7369
151 -37.7493 152 -37.4672 153 -37.4907 154 -37.7356 155 -37.6363
156 -38.3885 157 -38.1929 158 -37.2670 159 -37.4022 160 -36.9407
161 -37.2657 162 -37.3206 163 -37.4080 164 -37.5648 165 -37.4284
166 -38.2709 167 -38.1030 168 -37.2272 169 -37.6994 170 -37.3902
171 -37.4189 172 -37.6056 173 -37.7066 174 -38.0135 175 -37.8489
176 -38.1583 177 -38.2485 178 -37.2537 179 -37.6603 180 -37.3552
181 -37.1886 182 -37.8542 183 -38.0840 184 -38.1683 185 -37.7338
186 -38.3178 187 -38.3579 188 -37.6905 189 -37.7347 190 -37.5887
191 -37.8045 192 -36.8766 193 -37.0325 194 -37.3279 195 -37.5685
196 -39.8319 197 -36.8012
E-fermi : -0.3745 XC(G=0): -7.3703 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9788 2.00000
2 -22.6509 2.00000
3 -22.6467 2.00000
4 -22.6090 2.00000
5 -22.5743 2.00000
6 -22.5658 2.00000
7 -22.5578 2.00000
8 -22.5200 2.00000
9 -22.4436 2.00000
10 -22.4231 2.00000
11 -22.3821 2.00000
12 -22.3777 2.00000
13 -22.3324 2.00000
14 -22.2812 2.00000
15 -22.2053 2.00000
16 -22.0890 2.00000
17 -22.0724 2.00000
18 -21.9573 2.00000
19 -21.9076 2.00000
20 -21.8720 2.00000
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25 -21.4683 2.00000
26 -20.2718 2.00000
27 -19.9371 2.00000
28 -19.8700 2.00000
29 -19.8641 2.00000
30 -19.7502 2.00000
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50 -16.3891 2.00000
51 -16.0080 2.00000
52 -15.9329 2.00000
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54 -15.7310 2.00000
55 -15.6009 2.00000
56 -15.3432 2.00000
57 -15.2661 2.00000
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59 -15.0439 2.00000
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63 -14.7347 2.00000
64 -14.6993 2.00000
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84 -12.7733 2.00000
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89 -12.4238 2.00000
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93 -11.9540 2.00000
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95 -11.6741 2.00000
96 -11.5954 2.00000
97 -11.4453 2.00000
98 -11.4252 2.00000
99 -11.3065 2.00000
100 -11.1908 2.00000
101 -11.1471 2.00000
102 -11.0491 2.00000
103 -11.0217 2.00000
104 -10.9728 2.00000
105 -10.9544 2.00000
106 -10.8757 2.00000
107 -10.8100 2.00000
108 -10.6709 2.00000
109 -10.6305 2.00000
110 -10.5480 2.00000
111 -10.5269 2.00000
112 -10.5061 2.00000
113 -10.3970 2.00000
114 -10.3545 2.00000
115 -10.3127 2.00000
116 -10.2515 2.00000
117 -10.2459 2.00000
118 -10.1811 2.00000
119 -10.1628 2.00000
120 -10.0820 2.00000
121 -10.0364 2.00000
122 -9.9819 2.00000
123 -9.8967 2.00000
124 -9.7794 2.00000
125 -9.6868 2.00000
126 -9.5503 2.00000
127 -9.4508 2.00000
128 -9.3959 2.00000
129 -9.3047 2.00000
130 -9.1954 2.00000
131 -9.1524 2.00000
132 -9.0936 2.00000
133 -9.0761 2.00000
134 -9.0208 2.00000
135 -8.9262 2.00000
136 -8.8413 2.00000
137 -8.7951 2.00000
138 -8.7786 2.00000
139 -8.7655 2.00000
140 -8.6881 2.00000
141 -8.6747 2.00000
142 -8.4428 2.00000
143 -8.3796 2.00000
144 -8.3273 2.00000
145 -8.2596 2.00000
146 -8.1221 2.00000
147 -8.0855 2.00000
148 -8.0613 2.00000
149 -7.9967 2.00000
150 -7.8801 2.00000
151 -7.8457 2.00000
152 -7.8256 2.00000
153 -7.7783 2.00000
154 -7.7563 2.00000
155 -7.6890 2.00000
156 -7.6496 2.00000
157 -7.6059 2.00000
158 -7.5528 2.00000
159 -7.5099 2.00000
160 -7.4017 2.00000
161 -7.3711 2.00000
162 -7.3237 2.00000
163 -7.2773 2.00000
164 -7.1949 2.00000
165 -7.1722 2.00000
166 -7.1355 2.00000
167 -7.1185 2.00000
168 -7.1034 2.00000
169 -7.0961 2.00000
170 -7.0831 2.00000
171 -7.0310 2.00000
172 -7.0083 2.00000
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174 -6.9805 2.00000
175 -6.9409 2.00000
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177 -6.8899 2.00000
178 -6.8680 2.00000
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187 -6.6351 2.00000
188 -6.6153 2.00000
189 -6.5662 2.00000
190 -6.5509 2.00000
191 -6.5005 2.00000
192 -6.4536 2.00000
193 -6.4357 2.00000
194 -6.4163 2.00000
195 -6.3758 2.00000
196 -6.3546 2.00000
197 -6.3533 2.00000
198 -6.3329 2.00000
199 -6.3142 2.00000
200 -6.2702 2.00000
201 -6.2463 2.00000
202 -6.2024 2.00000
203 -6.1717 2.00000
204 -6.1588 2.00000
205 -6.1252 2.00000
206 -6.1028 2.00000
207 -6.0873 2.00000
208 -6.0744 2.00000
209 -6.0290 2.00000
210 -6.0013 2.00000
211 -5.9830 2.00000
212 -5.9708 2.00000
213 -5.9283 2.00000
214 -5.9202 2.00000
215 -5.8954 2.00000
216 -5.8864 2.00000
217 -5.8692 2.00000
218 -5.8459 2.00000
219 -5.8322 2.00000
220 -5.8026 2.00000
221 -5.7751 2.00000
222 -5.7482 2.00000
223 -5.7304 2.00000
224 -5.6884 2.00000
225 -5.6693 2.00000
226 -5.6580 2.00000
227 -5.6162 2.00000
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230 -5.5287 2.00000
231 -5.5094 2.00000
232 -5.4970 2.00000
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234 -5.4372 2.00000
235 -5.4273 2.00000
236 -5.3772 2.00000
237 -5.3526 2.00000
238 -5.3306 2.00000
239 -5.3052 2.00000
240 -5.2841 2.00000
241 -5.2615 2.00000
242 -5.2314 2.00000
243 -5.2156 2.00000
244 -5.1852 2.00000
245 -5.1662 2.00000
246 -5.1538 2.00000
247 -5.0958 2.00000
248 -5.0811 2.00000
249 -5.0696 2.00000
250 -5.0521 2.00000
251 -5.0337 2.00000
252 -4.9855 2.00000
253 -4.9558 2.00000
254 -4.9402 2.00000
255 -4.9140 2.00000
256 -4.8934 2.00000
257 -4.8290 2.00000
258 -4.8185 2.00000
259 -4.7927 2.00000
260 -4.7603 2.00000
261 -4.7456 2.00000
262 -4.7107 2.00000
263 -4.6698 2.00000
264 -4.6193 2.00000
265 -4.6047 2.00000
266 -4.5374 2.00000
267 -4.4639 2.00000
268 -4.3747 2.00000
269 -4.3260 2.00000
270 -4.2952 2.00000
271 -4.2714 2.00000
272 -4.1261 2.00000
273 -4.1208 2.00000
274 -4.0899 2.00000
275 -4.0601 2.00000
276 -3.9699 2.00000
277 -3.9663 2.00000
278 -3.8421 2.00000
279 -3.7886 2.00000
280 -3.6835 2.00000
281 -3.5831 2.00000
282 -3.5393 2.00000
283 -3.4309 2.00000
284 -3.4206 2.00000
285 -3.4015 2.00000
286 -3.3865 2.00000
287 -3.2537 2.00000
288 -3.1124 2.00000
289 -3.0414 2.00000
290 -2.9650 2.00000
291 -2.9142 2.00000
292 -2.8830 2.00000
293 -2.8509 2.00000
294 -2.8479 2.00000
295 -2.8258 2.00000
296 -2.7906 2.00000
297 -2.7593 2.00000
298 -2.7312 2.00000
299 -2.7193 2.00000
300 -2.6592 2.00000
301 -2.6133 2.00000
302 -2.6035 2.00000
303 -2.5788 2.00000
304 -2.5376 2.00000
305 -2.4923 2.00000
306 -2.4721 2.00000
307 -2.4520 2.00000
308 -2.3676 2.00000
309 -2.3554 2.00000
310 -2.3487 2.00000
311 -2.3318 2.00000
312 -2.2973 2.00000
313 -2.2748 2.00000
314 -2.2673 2.00000
315 -2.2108 2.00000
316 -2.1971 2.00000
317 -2.1679 2.00000
318 -2.0532 2.00000
319 -1.9667 2.00000
320 -1.9200 2.00000
321 -1.8757 2.00000
322 -1.8401 2.00000
323 -1.8270 2.00000
324 -1.7928 2.00000
325 -1.7845 2.00000
326 -1.7696 2.00000
327 -1.7523 2.00000
328 -1.7238 2.00000
329 -1.6664 2.00000
330 -1.6232 2.00000
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332 -1.5416 2.00000
333 -1.5275 2.00000
334 -1.4850 2.00000
335 -1.4782 2.00000
336 -1.4492 2.00000
337 -1.4304 2.00000
338 -1.3909 2.00000
339 -1.3656 2.00000
340 -1.2973 2.00000
341 -1.1844 2.00000
342 -0.8729 2.00240
343 -0.6987 2.04420
344 -0.6273 2.07046
345 -0.5314 1.97211
346 -0.5120 1.91084
347 0.5087 -0.00000
348 0.6078 -0.00000
349 0.8114 -0.00000
350 0.8682 -0.00000
351 1.0478 -0.00000
352 1.1735 -0.00000
353 1.6279 -0.00000
354 1.6475 -0.00000
355 1.7932 -0.00000
356 1.8173 -0.00000
357 1.8693 -0.00000
358 1.9335 -0.00000
359 1.9540 -0.00000
360 2.1396 -0.00000
361 2.1995 -0.00000
362 2.7063 -0.00000
363 2.9396 -0.00000
364 3.0395 -0.00000
365 3.0511 -0.00000
366 3.1013 -0.00000
367 3.1917 -0.00000
368 3.2194 -0.00000
369 3.2468 -0.00000
370 3.3310 -0.00000
371 3.3414 -0.00000
372 3.3849 -0.00000
373 3.4092 -0.00000
374 3.5036 -0.00000
375 3.5704 -0.00000
376 3.5728 -0.00000
377 3.6173 -0.00000
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380 3.8049 -0.00000
381 3.8408 -0.00000
382 4.0165 -0.00000
383 4.1007 -0.00000
384 4.2012 -0.00000
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386 4.5927 -0.00000
387 4.6228 -0.00000
388 4.6602 -0.00000
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391 4.7531 -0.00000
392 4.7837 -0.00000
393 4.8226 -0.00000
394 4.8487 -0.00000
395 4.8952 -0.00000
396 4.9665 0.00000
397 4.9834 0.00000
398 5.0131 0.00000
399 5.0330 0.00000
400 5.0597 0.00000
401 5.0762 0.00000
402 5.1236 0.00000
403 5.1326 0.00000
404 5.1642 0.00000
405 5.2509 0.00000
406 5.2766 0.00000
407 5.4048 0.00000
408 5.4505 0.00000
409 5.4979 0.00000
410 5.5639 0.00000
411 5.6360 0.00000
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416 5.9760 0.00000
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420 6.2064 0.00000
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432 6.7526 0.00000
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447 7.2276 0.00000
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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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.134 -4.363 -0.453 -0.025 -0.313 -0.105 -0.002 -0.070
-4.363 2.236 0.286 0.048 0.240 0.067 0.002 0.046
-0.453 0.286 1.886 -0.201 0.248 0.204 -0.039 0.035
-0.025 0.048 -0.201 1.398 0.208 -0.039 0.119 0.027
-0.313 0.240 0.248 0.208 1.531 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.002 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3822.54584 87.27376 -2991.91470 -202.01662 2250.98365 1113.06759
Hartree 5989.09324 9652.85616 6510.74222 -324.96219 1149.89517 216.21273
E(xc) -2772.72103 -2774.57393 -2772.38501 0.99405 5.77083 4.78359
Local -10801.76691-18466.05820-12212.03920 553.96467 -3330.33908 -1252.00687
n-local -1260.21571 -1258.90148 -1258.07283 -8.26709 -0.00481 -5.37183
augment 137.06444 139.31196 140.80367 -0.35809 2.30458 0.29295
Kinetic 11611.24360 11704.92079 11664.51366 -16.73487 -80.24271 -70.84196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5491187 -14.8718731 -18.0530941 2.6198670 -1.6323637 6.1362006
in kB -12.8134534 -9.7477567 -11.8328853 1.7171896 -1.0699314 4.0219675
external PRESSURE = -11.4646985 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.482E+02 -.133E+02 -.761E+02 0.518E+02 0.144E+02 0.784E+02 -.356E+01 -.114E+01 -.225E+01 0.781E-03 0.105E-02 0.323E-03
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-----------------------------------------------------------------------------------------------
0.842E+01 0.440E+01 0.606E+02 0.403E-12 0.135E-12 0.604E-13 -.846E+01 -.443E+01 -.606E+02 -.308E-02 -.303E-01 0.349E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56963 5.99153 11.83452 0.001978 0.021277 -0.005775
0.26581 6.68847 12.46401 -0.006809 -0.009071 -0.000580
0.35350 7.96256 11.88554 0.004882 0.012901 -0.004528
12.74440 8.07939 10.82294 -0.008017 -0.006759 -0.001938
1.27654 8.90678 12.31958 0.001449 -0.011525 0.000580
2.08819 8.48863 13.36685 0.001608 -0.009135 -0.008601
2.04699 7.20526 0.45613 -0.000637 -0.025727 -0.000823
1.13932 6.25226 0.01192 -0.005010 0.010326 -0.014217
2.89605 7.17249 1.67231 0.002983 -0.003346 -0.007835
3.01538 9.31717 0.73793 -0.004531 -0.014636 -0.009653
3.65225 9.06578 3.10433 0.000598 -0.003070 -0.011591
4.58389 10.09146 3.24405 -0.003842 -0.012193 0.002472
4.66569 10.80439 4.44025 0.007142 0.014396 0.010941
3.81012 10.46929 5.48737 -0.006297 0.003954 0.010651
2.88254 9.42880 5.35472 0.001821 0.004655 -0.003632
2.80273 8.72723 4.16662 0.012041 0.004061 -0.004180
4.44715 12.27035 7.00560 -0.000683 0.001595 -0.002569
5.83520 12.37326 7.03327 -0.007079 0.005221 0.003480
6.41657 0.03261 7.60461 0.005295 0.008684 0.003721
5.60551 1.03899 8.13118 -0.012923 -0.004936 -0.004879
4.21273 0.94281 8.05976 0.013802 -0.001946 -0.001596
3.63861 13.29095 7.49252 0.006487 0.004191 0.001936
7.15871 2.06185 9.82558 -0.031081 0.057427 -0.011320
7.27390 3.43155 10.39767 -0.009814 -0.001347 -0.008387
6.31219 4.24407 9.78837 -0.001450 0.021252 0.005010
5.62803 3.44876 8.74770 0.028482 -0.006220 0.019296
6.10423 5.57413 10.14169 -0.000250 0.000528 -0.001847
6.97759 6.05746 11.10721 0.008538 0.004286 0.008728
7.95963 5.25270 11.69118 0.003501 -0.008670 0.005702
8.13292 3.90863 11.38088 -0.002032 -0.000455 0.003160
8.81323 6.10609 12.54386 -0.024694 0.010590 -0.008228
7.16810 7.45105 11.59149 0.040232 -0.042038 0.013678
9.23036 8.56466 12.53065 0.000737 -0.007494 0.003490
10.26859 8.50487 0.03208 -0.002598 0.002076 -0.003631
11.25981 9.47618 0.05910 0.002411 -0.004355 0.003242
11.19399 10.52856 12.61879 0.013501 0.028168 -0.009955
10.15730 10.63467 11.69249 0.006500 -0.012639 0.003053
9.17610 9.65047 11.64164 -0.003165 0.001330 -0.011268
12.57816 11.97420 0.39300 0.019629 0.007492 0.017893
0.44693 12.10717 0.80198 -0.022041 -0.002532 -0.007330
0.76399 12.50342 2.10647 0.011296 -0.001496 0.009207
13.20281 12.79995 2.96499 -0.002070 -0.004150 -0.009730
11.86923 12.77523 2.53456 0.007582 -0.002545 0.002341
11.55126 12.34784 1.26231 0.006953 0.002376 -0.005731
12.54376 12.31779 5.25765 -0.000511 -0.023957 -0.007724
12.59329 13.03342 6.53728 -0.009097 -0.001177 0.015369
0.17567 0.48408 6.50732 -0.009584 -0.013027 -0.012982
0.66149 0.53517 5.08306 0.003556 -0.000933 -0.002790
0.59239 1.17396 7.64221 -0.003818 0.008183 0.010110
13.29225 0.96874 8.75743 0.022146 -0.000045 -0.017201
12.13032 0.20256 8.73177 -0.001432 0.016985 0.024407
11.76878 12.89027 7.64211 -0.011635 0.004555 0.000347
11.43415 0.30740 10.02778 0.009453 0.008001 -0.008886
0.02144 1.49485 10.20550 0.003671 -0.010211 -0.008543
11.89235 1.47500 12.18750 0.001717 0.000908 -0.008792
10.54226 1.48590 12.58660 -0.003280 0.005417 0.012161
10.21053 1.93011 0.38684 0.008533 -0.002453 -0.015129
11.18084 2.39658 1.27547 -0.006396 -0.002233 -0.008370
12.52611 2.36477 0.89943 0.010305 0.000757 -0.002199
12.86585 1.89569 13.11283 -0.009341 0.004725 0.006338
9.78125 3.38496 3.03965 0.011772 -0.002318 -0.019107
8.83249 4.03106 2.23963 -0.020905 0.015769 0.009630
7.76427 4.71226 2.83270 0.006537 -0.002344 -0.014110
7.63247 4.75334 4.21954 -0.007139 0.010768 -0.002801
8.57737 4.09071 5.01621 0.008746 -0.003804 0.007925
9.63927 3.40600 4.43561 -0.004954 0.006284 0.015729
5.39600 5.37637 5.39189 -0.008405 -0.004005 -0.003025
5.11975 6.51779 6.34048 -0.014858 -0.006642 0.003239
6.22774 7.37354 6.32975 -0.001533 -0.028645 -0.019265
7.17119 6.88479 5.29857 -0.022009 -0.006858 0.018328
6.37211 8.45334 7.19812 -0.003130 0.003666 0.001502
5.30271 8.66045 8.05890 0.003673 0.000809 -0.008093
4.14925 7.87400 8.01971 0.009746 0.020203 0.005462
4.02676 6.77015 7.17211 -0.005335 -0.002965 -0.006346
3.14634 8.49823 8.93207 0.021498 0.012411 -0.011722
5.10362 9.76018 9.03444 0.000141 0.005647 0.002989
3.03889 10.78938 10.00752 0.002528 -0.006078 -0.006747
1.67371 10.94277 9.73960 -0.009888 0.005303 -0.006731
1.00326 12.11162 10.09346 0.003987 -0.011537 -0.004991
1.70729 13.19214 10.63306 -0.005996 0.013722 0.009975
3.03798 12.99627 11.01759 0.007085 -0.005208 -0.001325
3.69639 11.79964 10.73184 0.004402 0.002129 -0.002020
1.46902 3.64566 10.05418 0.046002 0.002812 0.043943
0.06894 3.06855 10.20742 0.008324 0.001931 0.033251
12.54542 3.59405 9.18563 -0.039591 -0.010442 0.014865
12.94463 4.30618 8.10704 0.027566 -0.003622 -0.008085
0.88295 4.53086 7.86195 0.010612 -0.015685 0.019027
1.83860 4.18606 8.75504 -0.020689 0.002368 -0.008493
11.05849 5.87042 7.89789 -0.001320 -0.013575 0.005978
10.85421 6.99720 6.98546 -0.003195 0.002335 0.006300
11.50057 6.71313 5.77393 -0.001587 0.001958 0.003321
12.28556 5.46915 5.96097 0.028178 -0.031887 -0.030661
11.37933 7.53909 4.66034 -0.006690 0.012059 -0.005012
10.62097 8.68472 4.87667 0.009710 -0.011682 0.013615
10.09729 9.01552 6.12842 0.002043 -0.002935 -0.000189
10.17150 8.17877 7.22886 0.006736 0.010742 -0.017264
9.32160 10.26260 6.00460 -0.004973 0.014117 -0.008301
10.09015 9.66867 3.89988 0.001485 0.015797 -0.057902
8.60696 11.69709 4.12497 0.007603 -0.011664 0.001910
7.81314 11.58376 2.97969 0.001099 0.001878 0.006509
7.01811 12.65420 2.57035 -0.000049 0.000359 0.003076
7.02236 0.36837 3.32080 -0.013144 0.023580 0.003582
7.86059 0.49514 4.43327 0.000762 -0.003464 -0.002584
8.65444 12.90593 4.83139 0.005467 0.000933 0.003493
5.57837 1.72904 1.92997 -0.019063 0.012926 -0.022381
4.38968 2.45655 2.03595 0.013794 -0.007817 -0.014020
3.74994 2.86886 0.87071 -0.002663 0.003598 -0.008806
4.24388 2.55111 13.08600 -0.009295 0.002049 0.005820
5.42834 1.81937 13.00520 -0.007213 0.003229 -0.014828
6.13266 1.41466 0.68696 -0.005090 0.002381 0.015699
12.02939 6.88482 10.91900 -0.013665 0.003203 -0.002176
3.39541 8.49041 1.83058 0.016285 -0.010218 0.014337
6.16463 2.15015 8.81556 0.008887 -0.008470 -0.002391
8.37264 7.44297 12.34132 -0.007784 0.016162 0.001381
13.37906 13.01261 4.36368 0.006123 0.008382 0.018695
12.25554 1.05556 10.87139 -0.009364 0.004692 0.010345
6.70597 5.63097 4.87965 0.010287 -0.004442 0.001595
3.74598 9.66676 9.46983 -0.004299 0.002890 -0.008610
12.02623 5.03532 7.30387 -0.021321 0.000726 -0.002595
9.30035 10.57834 4.64288 -0.012157 0.011738 0.013532
3.76759 11.09615 6.70726 -0.004426 0.001701 0.013272
12.14506 4.87036 12.08201 -0.016782 -0.026512 -0.004098
12.50355 8.98676 10.03897 -0.011673 -0.012217 -0.008900
3.09449 6.24036 2.43638 0.007636 0.010005 0.018466
3.32148 10.49048 0.59758 0.013476 0.017481 0.011234
12.22217 11.47460 12.60988 -0.004746 -0.012189 -0.017618
7.74112 1.04713 10.16588 0.003558 -0.014163 0.012778
4.77150 3.82561 7.95932 0.003950 -0.016055 0.000720
9.73282 5.74426 13.26031 -0.001416 0.019210 -0.002949
6.45443 8.42040 11.38298 -0.004997 0.006641 -0.008234
10.93045 2.77058 2.58954 -0.023495 0.013197 -0.000176
11.93557 11.28339 5.01656 0.007585 0.010261 0.000176
1.48955 1.27128 4.57857 0.008486 0.006871 0.022391
10.32626 13.31288 10.27992 -0.012228 -0.009853 -0.017592
2.23115 3.72084 11.02546 -0.029395 0.000366 -0.046299
1.20797 1.01152 10.84110 -0.003308 -0.029494 0.002104
4.69686 4.42717 5.10507 0.000960 -0.002102 -0.004571
8.16517 7.44369 4.85674 0.014477 0.023885 -0.002243
2.00826 8.09801 9.14634 -0.018161 -0.021392 -0.003250
5.91554 10.60065 9.37512 -0.010194 -0.006227 -0.008577
6.19406 1.44058 3.13246 0.027954 -0.021909 0.024657
10.50403 5.66330 8.97559 -0.023246 -0.016373 0.024995
13.03889 4.90725 5.18521 -0.001335 -0.001847 -0.019068
8.76370 10.87966 6.90846 -0.013068 0.006339 0.027076
10.23354 9.68844 2.69189 -0.002184 0.001946 0.011767
1.31914 9.91520 11.91286 -0.004548 -0.018977 0.001579
1.04180 5.26579 0.46602 0.007910 0.007236 0.006201
5.21937 10.36061 2.40345 0.007424 0.004124 0.000465
5.37331 11.62537 4.53370 0.008942 0.015699 0.015536
2.20459 9.21172 6.17991 -0.012565 0.002679 0.014012
2.06313 7.93594 4.05101 -0.010126 -0.009384 -0.008130
6.47836 11.56820 6.68578 0.004669 -0.005650 -0.000685
7.50038 0.09022 7.68933 0.001833 0.007702 0.008517
3.58950 1.72459 8.48710 -0.002287 0.003239 0.003785
2.56150 13.14767 7.48800 -0.010022 -0.008235 -0.000946
5.34180 6.19426 9.67188 0.012382 -0.020204 -0.002307
8.91232 3.29920 11.83947 -0.008175 0.023012 0.006490
10.28907 7.69475 0.75325 0.005245 0.015026 -0.003111
12.03546 9.43171 0.82225 0.001640 0.008898 -0.006374
10.11531 11.48499 11.01443 -0.000160 -0.009675 -0.004996
8.37226 9.74027 10.91173 0.004289 -0.010662 -0.001184
1.24308 11.84813 0.10397 0.006265 0.004517 0.011613
1.80679 12.53720 2.42281 0.002398 0.002667 0.020730
11.07190 13.06621 3.21767 -0.004911 0.001124 -0.001294
10.51163 12.27650 0.94672 -0.000027 -0.000522 -0.013590
1.45621 1.83618 7.60846 0.001272 0.001712 0.022602
10.90650 12.22195 7.67651 0.003621 -0.007483 -0.020345
9.77467 1.11292 11.91073 0.005324 -0.001673 -0.001383
9.16282 1.89005 0.68444 0.003331 -0.005944 -0.016991
13.28612 2.68373 1.61463 -0.004544 -0.001800 0.004973
0.45296 1.85814 12.88912 -0.003294 0.004430 0.019582
8.96487 4.06950 1.16149 -0.014618 0.005631 0.004151
7.04794 5.24762 2.20742 0.001017 -0.002614 0.001060
8.48605 4.13743 6.10433 0.010715 -0.008910 -0.013747
10.38755 2.90085 5.04878 -0.004263 0.006218 -0.003976
7.24601 9.10422 7.20450 -0.000977 0.013633 0.008808
3.13166 6.15251 7.15741 -0.001191 -0.014556 -0.014548
1.09783 10.14116 9.28372 0.004950 0.005359 0.000939
13.40359 12.13409 9.90208 0.019051 -0.007092 -0.000541
3.56583 0.32933 11.53253 0.000294 -0.017169 -0.006232
4.73684 11.68193 11.02268 -0.003473 -0.002373 -0.003366
13.20540 3.36773 11.18297 0.017736 0.009725 -0.002947
11.48760 3.42879 9.39026 0.029065 0.003904 -0.008407
1.15724 5.00937 6.92142 -0.010290 -0.005320 0.000460
2.89060 4.40263 8.57502 0.007720 -0.007754 0.005771
11.81555 7.29005 3.69287 -0.002019 0.000211 -0.014391
9.71877 8.42380 8.18914 -0.006870 -0.001200 0.024303
7.79374 10.64477 2.42647 -0.006407 0.011987 0.003902
6.36329 12.53935 1.70759 0.002072 0.010213 0.010862
7.84361 1.43213 4.98635 0.007307 -0.006189 0.000745
9.28478 13.00025 5.71327 0.003902 -0.011708 -0.000072
4.00093 2.70216 3.02509 0.002660 0.004200 0.005701
2.83012 3.44999 0.94940 -0.005664 0.011530 -0.012698
5.84841 1.54342 12.03767 -0.006841 0.004728 -0.004391
7.06928 0.86435 0.60931 0.000184 0.001854 0.006845
11.24546 6.63183 10.30906 -0.002603 -0.001042 -0.003666
3.72646 2.87796 12.18656 -0.007255 -0.001937 -0.004716
-----------------------------------------------------------------------------------
total drift: -0.043880 -0.062140 0.038106
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4790858429 eV
energy without entropy= -1428.5279251095 energy(sigma->0) = -1428.49536560
d Force = 0.2811568E-03[ 0.186E-04, 0.544E-03] d Energy = 0.2837392E-03-0.258E-05
d Force = 0.4952374E+00[ 0.494E+00, 0.496E+00] d Ewald = 0.4952371E+00 0.276E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6635310E-03 (-0.7808760E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5114087 magnetization
free energy = -0.142847975689E+04 energy without entropy= -0.142852860761E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1560926E-03 (-0.1993576E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5113071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
0.9105
free energy = -0.142847991298E+04 energy without entropy= -0.142852870055E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1175449E-04 (-0.6349666E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5113032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
0.9706 1.7440
free energy = -0.142847990122E+04 energy without entropy= -0.142852870463E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.2056295E-05 (-0.2707391E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5113032 magnetization
free energy = -0.142847989917E+04 energy without entropy= -0.142852863962E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1268 2 -55.2113 3 -55.2309 4 -57.1502 5 -55.0766
6 -55.2778 7 -55.2928 8 -55.1795 9 -57.2152 10 -57.2387
11 -55.3253 12 -54.4086 13 -54.2945 14 -55.8433 15 -54.3469
16 -54.4641 17 -55.6586 18 -54.2395 19 -54.3395 20 -55.3819
21 -54.3927 22 -54.2308 23 -57.4070 24 -55.5165 25 -55.5132
26 -57.4499 27 -55.4170 28 -55.5238 29 -55.4884 30 -55.3351
31 -57.3846 32 -57.4346 33 -55.3060 34 -54.1081 35 -54.0651
36 -55.4190 37 -53.8677 38 -54.1322 39 -55.5597 40 -54.1260
41 -54.2956 42 -55.2427 43 -54.2541 44 -54.1141 45 -57.2933
46 -55.3206 47 -55.4006 48 -57.2844 49 -55.2673 50 -55.4710
51 -55.2419 52 -55.1885 53 -56.9287 54 -57.4808 55 -55.3604
56 -54.1942 57 -54.2797 58 -55.6878 59 -54.1669 60 -54.2614
61 -55.9719 62 -54.3760 63 -54.5539 64 -55.4003 65 -54.6591
66 -54.5028 67 -57.2079 68 -55.3827 69 -55.3846 70 -57.2731
71 -55.2232 72 -55.3277 73 -55.3742 74 -55.3036 75 -57.3145
76 -57.1638 77 -55.3052 78 -54.1652 79 -54.2186 80 -55.7421
81 -54.1274 82 -54.1813 83 -56.4382 84 -55.0129 85 -55.0074
86 -56.0228 87 -55.1655 88 -54.6065 89 -57.8531 90 -55.5823
91 -55.5871 92 -57.6957 93 -55.3957 94 -55.4238 95 -55.4052
96 -55.3854 97 -57.3300 98 -57.2754 99 -55.4345 100 -54.5322
101 -54.4230 102 -55.8487 103 -54.3014 104 -54.5098 105 -55.4478
106 -53.7756 107 -53.8379 108 -53.6371 109 -53.9697 110 -54.0351
111 -70.2522 112 -70.5951 113 -70.8913 114 -70.8522 115 -70.6733
116 -70.5469 117 -70.5840 118 -70.6804 119 -71.1735 120 -70.7819
121 -77.2422 122 -75.8223 123 -75.7974 124 -75.9207 125 -75.9794
126 -76.8477 127 -76.0824 128 -76.1742 129 -76.1295 130 -76.1416
131 -77.2800 132 -76.0725 133 -75.9198 134 -75.5100 135 -75.7446
136 -77.1781 137 -75.8358 138 -76.0048 139 -75.9985 140 -75.8694
141 -77.1233 142 -76.6780 143 -76.4202 144 -76.0477 145 -75.9672
146 -37.9355 147 -38.0862 148 -37.6016 149 -37.6157 150 -37.7366
151 -37.7477 152 -37.4677 153 -37.4921 154 -37.7353 155 -37.6354
156 -38.3886 157 -38.1927 158 -37.2682 159 -37.4029 160 -36.9398
161 -37.2665 162 -37.3196 163 -37.4082 164 -37.5650 165 -37.4272
166 -38.2711 167 -38.1022 168 -37.2240 169 -37.6983 170 -37.3902
171 -37.4191 172 -37.6038 173 -37.7047 174 -38.0154 175 -37.8497
176 -38.1582 177 -38.2493 178 -37.2546 179 -37.6610 180 -37.3576
181 -37.1906 182 -37.8527 183 -38.0866 184 -38.1668 185 -37.7316
186 -38.3184 187 -38.3549 188 -37.6919 189 -37.7347 190 -37.5891
191 -37.8049 192 -36.8748 193 -37.0316 194 -37.3289 195 -37.5677
196 -39.8350 197 -36.7989
E-fermi : -0.3743 XC(G=0): -7.3703 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9760 2.00000
2 -22.6512 2.00000
3 -22.6490 2.00000
4 -22.6071 2.00000
5 -22.5806 2.00000
6 -22.5601 2.00000
7 -22.5558 2.00000
8 -22.5205 2.00000
9 -22.4449 2.00000
10 -22.4240 2.00000
11 -22.3791 2.00000
12 -22.3761 2.00000
13 -22.3307 2.00000
14 -22.2758 2.00000
15 -22.2035 2.00000
16 -22.0821 2.00000
17 -22.0675 2.00000
18 -21.9601 2.00000
19 -21.9085 2.00000
20 -21.8700 2.00000
21 -21.8632 2.00000
22 -21.8430 2.00000
23 -21.7734 2.00000
24 -21.7192 2.00000
25 -21.4826 2.00000
26 -20.2701 2.00000
27 -19.9381 2.00000
28 -19.8711 2.00000
29 -19.8633 2.00000
30 -19.7498 2.00000
31 -19.7191 2.00000
32 -19.7077 2.00000
33 -19.6680 2.00000
34 -19.6243 2.00000
35 -19.3664 2.00000
36 -18.1551 2.00000
37 -18.0836 2.00000
38 -17.9505 2.00000
39 -17.9079 2.00000
40 -17.7339 2.00000
41 -17.2692 2.00000
42 -17.1099 2.00000
43 -17.0949 2.00000
44 -16.9594 2.00000
45 -16.8843 2.00000
46 -16.8244 2.00000
47 -16.7441 2.00000
48 -16.6671 2.00000
49 -16.5715 2.00000
50 -16.3886 2.00000
51 -16.0063 2.00000
52 -15.9339 2.00000
53 -15.8376 2.00000
54 -15.7313 2.00000
55 -15.6021 2.00000
56 -15.3420 2.00000
57 -15.2659 2.00000
58 -15.2350 2.00000
59 -15.0441 2.00000
60 -14.9899 2.00000
61 -14.9680 2.00000
62 -14.7623 2.00000
63 -14.7336 2.00000
64 -14.7002 2.00000
65 -14.3989 2.00000
66 -14.3250 2.00000
67 -14.2647 2.00000
68 -14.2047 2.00000
69 -14.1757 2.00000
70 -14.1555 2.00000
71 -14.0674 2.00000
72 -14.0060 2.00000
73 -13.9657 2.00000
74 -13.9495 2.00000
75 -13.9079 2.00000
76 -13.8513 2.00000
77 -13.6911 2.00000
78 -13.6311 2.00000
79 -13.4684 2.00000
80 -13.3634 2.00000
81 -13.0202 2.00000
82 -12.8994 2.00000
83 -12.8722 2.00000
84 -12.7738 2.00000
85 -12.6377 2.00000
86 -12.5495 2.00000
87 -12.5227 2.00000
88 -12.4833 2.00000
89 -12.4241 2.00000
90 -12.2617 2.00000
91 -12.1565 2.00000
92 -11.9849 2.00000
93 -11.9548 2.00000
94 -11.7264 2.00000
95 -11.6746 2.00000
96 -11.5964 2.00000
97 -11.4447 2.00000
98 -11.4261 2.00000
99 -11.3043 2.00000
100 -11.1921 2.00000
101 -11.1467 2.00000
102 -11.0490 2.00000
103 -11.0211 2.00000
104 -10.9727 2.00000
105 -10.9552 2.00000
106 -10.8749 2.00000
107 -10.8111 2.00000
108 -10.6696 2.00000
109 -10.6310 2.00000
110 -10.5482 2.00000
111 -10.5269 2.00000
112 -10.5066 2.00000
113 -10.3975 2.00000
114 -10.3547 2.00000
115 -10.3135 2.00000
116 -10.2509 2.00000
117 -10.2456 2.00000
118 -10.1815 2.00000
119 -10.1626 2.00000
120 -10.0820 2.00000
121 -10.0360 2.00000
122 -9.9819 2.00000
123 -9.8965 2.00000
124 -9.7788 2.00000
125 -9.6874 2.00000
126 -9.5504 2.00000
127 -9.4507 2.00000
128 -9.3966 2.00000
129 -9.3048 2.00000
130 -9.1959 2.00000
131 -9.1531 2.00000
132 -9.0939 2.00000
133 -9.0756 2.00000
134 -9.0211 2.00000
135 -8.9278 2.00000
136 -8.8403 2.00000
137 -8.7947 2.00000
138 -8.7783 2.00000
139 -8.7645 2.00000
140 -8.6869 2.00000
141 -8.6755 2.00000
142 -8.4443 2.00000
143 -8.3807 2.00000
144 -8.3282 2.00000
145 -8.2599 2.00000
146 -8.1219 2.00000
147 -8.0855 2.00000
148 -8.0612 2.00000
149 -7.9962 2.00000
150 -7.8804 2.00000
151 -7.8454 2.00000
152 -7.8262 2.00000
153 -7.7782 2.00000
154 -7.7572 2.00000
155 -7.6889 2.00000
156 -7.6498 2.00000
157 -7.6057 2.00000
158 -7.5528 2.00000
159 -7.5097 2.00000
160 -7.4018 2.00000
161 -7.3707 2.00000
162 -7.3235 2.00000
163 -7.2770 2.00000
164 -7.1947 2.00000
165 -7.1725 2.00000
166 -7.1355 2.00000
167 -7.1184 2.00000
168 -7.1025 2.00000
169 -7.0962 2.00000
170 -7.0830 2.00000
171 -7.0308 2.00000
172 -7.0084 2.00000
173 -6.9997 2.00000
174 -6.9803 2.00000
175 -6.9406 2.00000
176 -6.9116 2.00000
177 -6.8894 2.00000
178 -6.8673 2.00000
179 -6.8320 2.00000
180 -6.7992 2.00000
181 -6.7902 2.00000
182 -6.7725 2.00000
183 -6.7250 2.00000
184 -6.7170 2.00000
185 -6.6679 2.00000
186 -6.6636 2.00000
187 -6.6357 2.00000
188 -6.6151 2.00000
189 -6.5657 2.00000
190 -6.5501 2.00000
191 -6.5003 2.00000
192 -6.4540 2.00000
193 -6.4354 2.00000
194 -6.4167 2.00000
195 -6.3752 2.00000
196 -6.3547 2.00000
197 -6.3534 2.00000
198 -6.3329 2.00000
199 -6.3137 2.00000
200 -6.2693 2.00000
201 -6.2464 2.00000
202 -6.2021 2.00000
203 -6.1717 2.00000
204 -6.1586 2.00000
205 -6.1245 2.00000
206 -6.1021 2.00000
207 -6.0870 2.00000
208 -6.0747 2.00000
209 -6.0289 2.00000
210 -6.0013 2.00000
211 -5.9832 2.00000
212 -5.9710 2.00000
213 -5.9285 2.00000
214 -5.9204 2.00000
215 -5.8953 2.00000
216 -5.8869 2.00000
217 -5.8690 2.00000
218 -5.8453 2.00000
219 -5.8320 2.00000
220 -5.8026 2.00000
221 -5.7748 2.00000
222 -5.7481 2.00000
223 -5.7301 2.00000
224 -5.6887 2.00000
225 -5.6693 2.00000
226 -5.6577 2.00000
227 -5.6160 2.00000
228 -5.5927 2.00000
229 -5.5533 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 900.29908 900.29908 900.29908
Ewald -3821.80097 86.12697 -2992.25601 -201.68524 2252.37110 1113.07726
Hartree 5989.31385 9652.47046 6510.27721 -324.75663 1150.52323 216.11137
E(xc) -2772.70426 -2774.56205 -2772.36983 0.99529 5.77354 4.78651
Local -10802.63948-18464.71730-12211.20433 553.43460 -3332.21832 -1251.87461
n-local -1260.18950 -1258.89199 -1258.05138 -8.26027 -0.00889 -5.35804
augment 137.06014 139.31609 140.80114 -0.36122 2.30335 0.29360
Kinetic 11611.08256 11705.00042 11664.35935 -16.87494 -80.36211 -71.12184
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5785830 -14.9583145 -18.1447697 2.4915817 -1.6180965 5.9142481
in kB -12.8327658 -9.8044147 -11.8929740 1.6331051 -1.0605800 3.8764889
external PRESSURE = -11.5100515 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 -.187E+02 0.138E+02 0.470E+02 0.198E+02 -.148E+02 -.576E+01 -.112E+01 0.994E+00 0.197E-03 -.163E-03 0.143E-04
-.409E+02 0.216E+02 0.635E+02 0.433E+02 -.230E+02 -.688E+02 -.234E+01 0.135E+01 0.525E+01 0.121E-03 -.243E-04 -.109E-04
0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.622E+02 0.242E+01 -.138E+01 -.522E+01 -.903E-04 -.686E-04 -.434E-04
0.228E+02 0.497E+02 0.550E+02 -.229E+02 -.548E+02 -.580E+02 0.423E-01 0.504E+01 0.300E+01 -.139E-03 0.122E-03 0.349E-03
0.379E+02 0.215E+02 0.613E+02 -.415E+02 -.221E+02 -.660E+02 0.352E+01 0.628E+00 0.463E+01 -.424E-04 0.544E-03 0.556E-03
0.300E-01 -.462E+02 -.372E+02 -.147E+00 0.513E+02 0.401E+02 0.125E+00 -.507E+01 -.294E+01 -.717E-03 -.232E-03 -.526E-03
-.274E+02 -.339E+02 -.467E+02 0.307E+02 0.344E+02 0.515E+02 -.334E+01 -.494E+00 -.478E+01 -.622E-03 -.427E-04 -.383E-03
0.381E+02 -.158E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.209E+01 -.135E+01 -.534E+01 0.696E-03 -.163E-03 -.335E-03
0.440E+02 -.293E+02 -.181E+02 -.488E+02 0.324E+02 0.185E+02 0.484E+01 -.309E+01 -.439E+00 0.596E-03 -.757E-05 0.120E-03
-.147E+02 0.258E+02 0.250E+02 0.169E+02 -.273E+02 -.301E+02 -.222E+01 0.150E+01 0.507E+01 -.549E-03 0.126E-03 0.294E-03
-.400E+02 0.357E+02 0.209E+02 0.449E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.472E+00 -.826E-03 0.290E-03 0.651E-03
0.563E+02 0.234E+01 0.314E+02 -.619E+02 -.419E+01 -.357E+02 0.559E+01 0.185E+01 0.432E+01 0.300E-03 0.990E-04 0.133E-03
0.893E+01 -.182E+02 0.176E+02 -.118E+02 0.200E+02 -.224E+02 0.290E+01 -.184E+01 0.486E+01 0.615E-03 -.349E-03 0.704E-03
-----------------------------------------------------------------------------------------------
0.855E+01 0.440E+01 0.606E+02 -.556E-12 -.700E-12 0.632E-12 -.860E+01 -.444E+01 -.606E+02 0.335E-02 -.126E-01 -.792E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56929 5.99177 11.83422 -0.006806 -0.013716 0.005586
0.26555 6.68842 12.46376 -0.002054 -0.003666 0.002325
0.35338 7.96263 11.88532 0.002657 0.003437 -0.001238
12.74386 8.07913 10.82269 0.001092 0.001302 0.001535
1.27677 8.90653 12.31968 -0.004696 -0.009127 -0.006097
2.08858 8.48841 13.36686 -0.006655 -0.016726 -0.012873
2.04730 7.20484 0.45619 -0.002590 -0.014076 -0.006265
1.13934 6.25234 0.01174 -0.009139 -0.002514 -0.010437
2.89628 7.17231 1.67248 0.004926 -0.003746 -0.005722
3.01538 9.31687 0.73779 0.008836 0.008704 -0.003745
3.65230 9.06558 3.10430 0.003647 0.004376 -0.008377
4.58387 10.09135 3.24438 -0.001255 -0.006015 0.006549
4.66586 10.80479 4.44051 0.002632 0.005888 0.006269
3.81011 10.46953 5.48746 -0.007121 0.003426 0.014147
2.88257 9.42898 5.35468 -0.000370 0.000571 -0.005430
2.80278 8.72714 4.16665 0.007179 0.001011 -0.006067
4.44718 12.27049 7.00548 -0.004091 -0.002666 0.002061
5.83522 12.37338 7.03339 -0.005261 0.006855 0.002470
6.41669 0.03281 7.60469 0.000671 0.001374 0.000211
5.60553 1.03902 8.13109 -0.008404 -0.004906 -0.003185
4.21290 0.94275 8.05971 0.003097 0.000221 -0.000213
3.63856 13.29089 7.49253 0.003372 0.007894 0.002268
7.15831 2.06259 9.82552 -0.001342 0.000849 0.002097
7.27366 3.43169 10.39757 -0.002028 0.008100 0.002660
6.31207 4.24434 9.78833 0.002894 0.011789 0.004446
5.62833 3.44853 8.74765 0.015765 0.006770 0.014191
6.10427 5.57423 10.14175 0.000887 0.005123 0.000184
6.97782 6.05746 11.10743 0.001652 -0.005203 -0.000538
7.95975 5.25257 11.69140 0.000382 -0.002765 0.004764
8.13290 3.90863 11.38102 -0.005009 -0.003853 -0.000528
8.81301 6.10644 12.54403 -0.013128 0.002761 -0.005314
7.16854 7.45051 11.59156 0.014221 0.001831 0.009319
9.23042 8.56478 12.53059 -0.000617 -0.004861 0.001386
10.26867 8.50503 0.03202 -0.002409 0.002398 -0.003389
11.26004 9.47606 0.05929 0.001618 0.009903 -0.007723
11.19395 10.52859 12.61878 0.019203 0.023834 -0.009383
10.15728 10.63434 11.69229 0.010504 -0.004755 0.002917
9.17591 9.65044 11.64123 0.001029 -0.006660 -0.001626
12.57815 11.97422 0.39314 0.020237 0.006251 0.004501
0.44667 12.10733 0.80225 -0.008174 -0.003607 -0.002087
0.76432 12.50339 2.10686 0.005120 -0.003214 -0.001129
13.20303 12.79976 2.96494 -0.004713 0.000413 0.003655
11.86948 12.77514 2.53453 0.002137 -0.003720 -0.006308
11.55123 12.34798 1.26209 0.005160 0.002220 0.001108
12.54387 12.31734 5.25749 0.006941 0.002657 0.008132
12.59297 13.03343 6.53747 -0.000541 -0.004047 0.000236
0.17541 0.48396 6.50738 -0.004088 -0.004657 -0.002551
0.66149 0.53512 5.08345 0.004836 -0.000336 -0.006834
0.59228 1.17414 7.64237 0.001349 0.002467 -0.005926
13.29261 0.96890 8.75733 0.006763 -0.005106 -0.002463
12.13047 0.20302 8.73197 -0.007196 0.003057 0.005627
11.76857 12.89050 7.64213 -0.011142 0.007263 0.011174
11.43429 0.30763 10.02758 -0.010220 -0.000210 -0.002733
0.02161 1.49445 10.20553 0.002075 0.009158 -0.006599
11.89228 1.47509 12.18733 0.003463 0.003977 0.001765
10.54219 1.48591 12.58657 -0.002072 -0.001008 -0.004302
10.21083 1.93013 0.38661 0.000783 -0.001000 -0.007958
11.18096 2.39661 1.27551 -0.011127 -0.001541 -0.016357
12.52633 2.36489 0.89961 0.001479 0.002438 0.006391
12.86561 1.89585 13.11309 -0.006181 0.000757 -0.004894
9.78137 3.38506 3.03967 -0.006120 0.006226 -0.017208
8.83224 4.03128 2.23989 -0.007850 0.007745 -0.003481
7.76421 4.71234 2.83258 -0.007904 0.007708 -0.006393
7.63236 4.75357 4.21951 0.004519 0.001437 -0.004034
8.57752 4.09069 5.01609 -0.002819 0.004168 0.003524
9.63927 3.40608 4.43583 0.004686 0.001238 -0.000526
5.39597 5.37605 5.39159 -0.011823 0.004049 0.006879
5.11937 6.51760 6.34057 -0.003365 -0.011197 -0.007889
6.22747 7.37314 6.32962 -0.000151 -0.011623 -0.005696
7.17080 6.88471 5.29891 0.011828 0.006422 -0.001777
6.37215 8.45334 7.19795 -0.002968 -0.003836 -0.004914
5.30291 8.66047 8.05861 -0.004217 0.008968 0.004117
4.14942 7.87424 8.01954 0.006248 0.009084 -0.000862
4.02656 6.77017 7.17202 -0.003416 -0.000247 -0.003349
3.14670 8.49817 8.93158 -0.010865 0.010608 0.002301
5.10353 9.76038 9.03459 -0.000830 -0.007241 -0.010882
3.03894 10.78945 10.00736 -0.001700 -0.007109 -0.006941
1.67365 10.94277 9.73936 -0.001493 -0.000872 -0.005486
1.00341 12.11140 10.09334 0.002041 0.002199 0.000710
1.70743 13.19205 10.63330 -0.007873 0.004557 0.003727
3.03832 12.99603 11.01757 -0.007622 0.002875 -0.002686
3.69663 11.79960 10.73174 0.000666 -0.005205 -0.005441
1.46962 3.64565 10.05471 0.001518 0.000275 -0.008753
0.06946 3.06866 10.20767 -0.006747 -0.006636 0.034440
12.54545 3.59385 9.18589 -0.019013 0.003406 -0.003128
12.94489 4.30597 8.10683 0.005333 -0.013472 0.011702
0.88301 4.53048 7.86224 0.005828 -0.007218 0.005709
1.83849 4.18589 8.75524 -0.004127 0.002227 -0.006430
11.05834 5.87019 7.89797 -0.008819 -0.016081 0.017239
10.85420 6.99723 6.98555 0.001213 -0.002758 0.003908
11.50060 6.71317 5.77393 -0.000931 0.000859 0.001110
12.28566 5.46884 5.96052 0.010596 -0.016286 -0.015449
11.37920 7.53933 4.66032 -0.001696 0.001988 -0.000822
10.62106 8.68482 4.87657 0.004138 -0.003123 0.012013
10.09731 9.01562 6.12835 0.001816 0.002166 -0.002735
10.17162 8.17895 7.22874 0.001913 0.007740 -0.003882
9.32160 10.26276 6.00464 -0.012496 0.019300 -0.000148
10.09024 9.66882 3.89934 -0.004554 0.013452 -0.005849
8.60698 11.69725 4.12503 0.008032 -0.013317 0.002502
7.81306 11.58387 2.97973 0.003448 0.003827 0.009942
7.01804 12.65409 2.57028 -0.000548 0.011120 0.008276
7.02247 0.36832 3.32094 -0.013045 0.022962 0.003136
7.86082 0.49504 4.43347 -0.001290 -0.003999 -0.006102
8.65472 12.90600 4.83169 0.002147 -0.004161 -0.002972
5.57826 1.72910 1.92981 -0.008423 0.007235 -0.004282
4.38980 2.45650 2.03564 0.001702 0.000436 -0.010627
3.74981 2.86900 0.87041 -0.003104 0.003284 0.003009
4.24359 2.55119 13.08589 -0.010152 0.003032 -0.005908
5.42803 1.81952 13.00504 0.000121 -0.001472 0.002312
6.13254 1.41471 0.68712 -0.007393 0.004185 -0.003918
12.02877 6.88473 10.91888 -0.003568 0.008920 0.003352
3.39576 8.49045 1.83036 0.011654 -0.022162 0.019715
6.16483 2.15012 8.81542 0.006824 -0.001952 -0.000446
8.37272 7.44310 12.34153 -0.013396 0.012344 -0.002612
13.37921 13.01255 4.36387 0.005415 0.005571 0.011425
12.25536 1.05576 10.87135 -0.006440 0.002355 0.008463
6.70609 5.63086 4.87970 0.003053 -0.001198 0.004174
3.74578 9.66691 9.46959 0.002951 -0.002448 -0.011435
12.02591 5.03501 7.30361 -0.009611 -0.004964 0.002527
9.30030 10.57845 4.64286 -0.012100 0.011872 0.016247
3.76736 11.09612 6.70762 0.001447 0.004839 0.005910
12.14481 4.87011 12.08183 -0.006810 0.001345 -0.009989
12.50322 8.98647 10.03867 -0.013360 -0.010728 -0.011234
3.09473 6.24051 2.43703 0.006253 0.011141 0.014312
3.32175 10.49045 0.59800 0.005392 0.002508 0.007258
12.22242 11.47471 12.60948 -0.011153 -0.014443 -0.005587
7.74100 1.04733 10.16622 -0.016936 0.023596 0.001513
4.77156 3.82516 7.95932 0.005936 -0.015084 0.001043
9.73287 5.74486 13.26029 -0.000922 0.016150 -0.000812
6.45448 8.42021 11.38273 0.015106 -0.021094 -0.002734
10.92994 2.77085 2.58914 -0.010172 0.008636 0.007064
11.93566 11.28336 5.01628 -0.000917 -0.008174 -0.004110
1.48970 1.27142 4.57933 0.004338 0.002646 0.023019
10.32616 13.31260 10.27911 0.004073 -0.001054 -0.017710
2.23120 3.72097 11.02513 0.011601 0.003295 0.005601
1.20755 1.01123 10.84123 0.009223 -0.034506 0.008579
4.69672 4.42698 5.10491 0.001006 -0.006138 -0.008112
8.16505 7.44423 4.85699 -0.016231 0.005197 0.011463
2.00834 8.09757 9.14612 0.008043 -0.011774 -0.009469
5.91540 10.60077 9.37501 -0.004307 0.001080 -0.003433
6.19429 1.44060 3.13282 0.019722 -0.018253 0.009581
10.50364 5.66277 8.97591 -0.010271 -0.010314 0.001267
13.03883 4.90710 5.18485 0.006826 -0.008399 -0.025583
8.76349 10.87965 6.90892 -0.002791 -0.003251 0.009147
10.23338 9.68870 2.69194 0.002958 0.002742 -0.028729
1.31895 9.91493 11.91273 -0.002166 -0.019548 0.004236
1.04205 5.26577 0.46635 0.006388 0.014337 0.000540
5.21926 10.36058 2.40384 0.009583 0.004515 -0.002271
5.37353 11.62579 4.53426 0.007436 0.013260 0.012804
2.20456 9.21187 6.17989 -0.011531 0.003224 0.012940
2.06299 7.93577 4.05062 -0.005583 -0.003915 -0.004341
6.47826 11.56829 6.68586 0.006340 -0.006673 -0.000661
7.50038 0.09053 7.68965 0.005342 0.006837 0.008186
3.58961 1.72454 8.48715 -0.000710 0.001665 0.002742
2.56126 13.14740 7.48795 -0.002890 -0.006046 -0.000078
5.34174 6.19390 9.67148 0.013725 -0.016910 0.000364
8.91248 3.29968 11.83994 -0.009643 0.019696 0.004024
10.28934 7.69516 0.75328 0.002960 0.010590 -0.001382
12.03582 9.43196 0.82237 -0.000193 0.007183 -0.006889
10.11522 11.48468 11.01424 0.001343 -0.009287 -0.004899
8.37204 9.74000 10.91137 0.004134 -0.009750 -0.001646
1.24298 11.84832 0.10453 0.007310 0.003260 0.007773
1.80698 12.53733 2.42358 0.003339 0.001621 0.017706
11.07202 13.06614 3.21732 -0.005796 0.002034 0.002537
10.51163 12.27638 0.94612 0.002423 0.001351 -0.009961
1.45616 1.83621 7.60926 0.003317 0.002416 0.018131
10.90662 12.22165 7.67576 0.003259 -0.004123 -0.014676
9.77449 1.11271 11.91042 0.011688 0.002197 0.005893
9.16294 1.88979 0.68373 0.005488 -0.004089 -0.013938
13.28629 2.68380 1.61505 -0.005999 -0.003050 0.001418
0.45273 1.85832 12.88989 -0.000204 0.003646 0.015763
8.96427 4.06978 1.16153 -0.013264 0.004005 0.010128
7.04770 5.24775 2.20712 0.006571 -0.006780 0.005829
8.48649 4.13707 6.10399 0.007880 -0.006879 -0.005197
10.38760 2.90092 5.04885 -0.003973 0.005661 -0.002233
7.24575 9.10460 7.20489 0.001605 0.011161 0.005043
3.13186 6.15215 7.15691 -0.006440 -0.013798 -0.011283
1.09767 10.14111 9.28362 0.006548 0.005532 0.000775
13.40375 12.13382 9.90196 0.018242 -0.005815 -0.000209
3.56598 0.32898 11.53245 0.004263 -0.012591 -0.002758
4.73692 11.68194 11.02270 0.000288 -0.003723 -0.003120
13.20595 3.36814 11.18321 0.017452 0.006167 -0.004837
11.48773 3.42895 9.38995 0.022357 0.000784 -0.003577
1.15669 5.00916 6.92156 -0.005538 -0.006463 0.002031
2.89060 4.40229 8.57531 0.005470 -0.006728 0.003839
11.81526 7.29019 3.69285 -0.000987 -0.000260 -0.016070
9.71879 8.42363 8.18942 -0.003102 -0.001153 0.014200
7.79345 10.64512 2.42647 -0.005091 0.005824 0.002336
6.36311 12.53962 1.70757 0.002389 0.008613 0.010789
7.84387 1.43196 4.98641 0.006658 -0.001873 0.002860
9.28509 12.99991 5.71355 0.004294 -0.010167 0.000804
4.00130 2.70211 3.02494 0.001584 0.004686 0.004362
2.83004 3.45030 0.94888 -0.004563 0.010385 -0.010312
5.84804 1.54366 12.03774 -0.003277 0.002318 -0.011290
7.06921 0.86444 0.60975 0.000227 0.002004 0.004605
11.24521 6.63180 10.30878 -0.009996 -0.004586 -0.008134
3.72607 2.87800 12.18630 -0.004419 -0.003367 -0.000227
-----------------------------------------------------------------------------------
total drift: -0.046563 -0.059236 0.035408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4798991676 eV
energy without entropy= -1428.5286396153 energy(sigma->0) = -1428.49614598
d Force = 0.8081219E-03[ 0.455E-03, 0.116E-02] d Energy = 0.8133247E-03-0.520E-05
d Force = 0.7432361E+00[ 0.742E+00, 0.744E+00] d Ewald = 0.7432357E+00 0.314E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000813 1 .order -0.000808 -0.001161 -0.000455
(g-gl).g = 0.394E-02 g.g = 0.404E-02 gl.gl = 0.511E-02
g(Force) = 0.404E-02 g(Stress)= 0.000E+00 ortho = 0.807E-04
gamma = 0.77143
trial = 0.28312
opt step = 0.46557 (harmonic = 0.46557) maximal distance =0.00131692
next E = -1428.480041 (d E = -0.00095)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8459559E-04 (-0.3244560E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5108938 magnetization
free energy = -0.142847998582E+04 energy without entropy= -0.142852878077E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.6606089E-04 (-0.8395905E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5108514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
0.8927
free energy = -0.142848005188E+04 energy without entropy= -0.142852878402E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5206268E-05 (-0.2367696E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5108514 magnetization
free energy = -0.142848004667E+04 energy without entropy= -0.142852880278E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1267 2 -55.2115 3 -55.2308 4 -57.1508 5 -55.0764
6 -55.2783 7 -55.2931 8 -55.1797 9 -57.2158 10 -57.2384
11 -55.3253 12 -54.4082 13 -54.2949 14 -55.8433 15 -54.3468
16 -54.4644 17 -55.6588 18 -54.2399 19 -54.3401 20 -55.3829
21 -54.3933 22 -54.2314 23 -57.4058 24 -55.5172 25 -55.5137
26 -57.4502 27 -55.4176 28 -55.5244 29 -55.4888 30 -55.3357
31 -57.3847 32 -57.4336 33 -55.3062 34 -54.1080 35 -54.0652
36 -55.4179 37 -53.8672 38 -54.1326 39 -55.5585 40 -54.1253
41 -54.2958 42 -55.2425 43 -54.2539 44 -54.1142 45 -57.2936
46 -55.3201 47 -55.4003 48 -57.2840 49 -55.2673 50 -55.4707
51 -55.2418 52 -55.1881 53 -56.9278 54 -57.4811 55 -55.3605
56 -54.1942 57 -54.2793 58 -55.6886 59 -54.1676 60 -54.2613
61 -55.9728 62 -54.3757 63 -54.5541 64 -55.4001 65 -54.6586
66 -54.5028 67 -57.2085 68 -55.3826 69 -55.3848 70 -57.2722
71 -55.2231 72 -55.3275 73 -55.3746 74 -55.3039 75 -57.3137
76 -57.1640 77 -55.3057 78 -54.1655 79 -54.2187 80 -55.7424
81 -54.1279 82 -54.1818 83 -56.4397 84 -55.0114 85 -55.0065
86 -56.0214 87 -55.1652 88 -54.6056 89 -57.8525 90 -55.5819
91 -55.5864 92 -57.6962 93 -55.3949 94 -55.4232 95 -55.4047
96 -55.3848 97 -57.3290 98 -57.2766 99 -55.4340 100 -54.5317
101 -54.4228 102 -55.8485 103 -54.3012 104 -54.5097 105 -55.4476
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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 900.29908 900.29908 900.29908
Ewald -3821.32072 85.38802 -2992.47528 -201.47218 2253.26545 1113.08361
Hartree 5989.49385 9652.14967 6509.91986 -324.61736 1150.90654 216.07938
E(xc) -2772.69418 -2774.55514 -2772.36065 0.99624 5.77533 4.78878
Local -10803.24365-18463.77223-12210.60960 553.07892 -3333.40842 -1251.81890
n-local -1260.17561 -1258.87967 -1258.04120 -8.26025 -0.01351 -5.34507
augment 137.05905 139.31924 140.79968 -0.36227 2.30272 0.29372
Kinetic 11610.98454 11705.03976 11664.25027 -16.95340 -80.44449 -71.30142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5976288 -15.0112609 -18.2178208 2.4096949 -1.6163807 5.7800915
in kB -12.8452493 -9.8391184 -11.9408554 1.5794325 -1.0594554 3.7885561
external PRESSURE = -11.5417410 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.860E+01 0.439E+01 0.606E+02 -.137E-11 0.689E-12 0.959E-12 -.870E+01 -.445E+01 -.606E+02 0.572E-01 -.534E-02 0.147E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56908 5.99192 11.83402 -0.012180 -0.036266 0.013098
0.26539 6.68839 12.46360 0.001338 0.000327 0.003418
0.35330 7.96268 11.88518 0.001065 -0.003318 0.000796
12.74351 8.07897 10.82252 0.006929 0.007425 0.003841
1.27691 8.90636 12.31974 -0.007767 -0.006925 -0.010558
2.08883 8.48827 13.36686 -0.010986 -0.021196 -0.015982
2.04750 7.20456 0.45623 -0.003114 -0.007279 -0.010013
1.13936 6.25239 0.01162 -0.010875 -0.011274 -0.007281
2.89642 7.17220 1.67259 0.007143 -0.004161 -0.004157
3.01537 9.31667 0.73770 0.018243 0.024183 0.000138
3.65234 9.06545 3.10429 0.005746 0.008368 -0.005668
4.58385 10.09128 3.24458 0.000594 -0.002200 0.008466
4.66597 10.80504 4.44068 -0.000435 0.000727 0.004069
3.81010 10.46969 5.48753 -0.007749 0.002558 0.015812
2.88259 9.42910 5.35465 -0.002329 -0.001412 -0.006382
2.80280 8.72708 4.16667 0.004161 -0.001162 -0.007679
4.44719 12.27058 7.00540 -0.006420 -0.005171 0.005178
5.83523 12.37346 7.03346 -0.004038 0.007808 0.001861
6.41678 0.03294 7.60474 -0.002581 -0.002200 -0.001152
5.60554 1.03904 8.13104 -0.005181 -0.004872 -0.002101
4.21300 0.94271 8.05967 -0.003724 0.001824 0.000826
3.63853 13.29085 7.49254 0.001530 0.009914 0.002323
7.15806 2.06307 9.82547 0.017274 -0.034753 0.010918
7.27350 3.43178 10.39751 0.003462 0.013873 0.009726
6.31199 4.24452 9.78831 0.005907 0.005614 0.004161
5.62853 3.44837 8.74761 0.006882 0.014886 0.010040
6.10429 5.57430 10.14179 0.001540 0.007819 0.001240
6.97797 6.05745 11.10758 -0.003016 -0.011019 -0.006313
7.95982 5.25249 11.69155 -0.002484 0.001527 0.004156
8.13289 3.90862 11.38112 -0.006653 -0.005694 -0.002625
8.81287 6.10667 12.54414 -0.004913 -0.003352 -0.002707
7.16882 7.45017 11.59161 -0.003243 0.030297 0.005679
9.23046 8.56486 12.53054 -0.001824 -0.003599 -0.000154
10.26872 8.50513 0.03198 -0.001587 0.002477 -0.002515
11.26019 9.47599 0.05941 0.000882 0.018238 -0.013942
11.19392 10.52862 12.61878 0.023344 0.021364 -0.008919
10.15727 10.63413 11.69217 0.012252 -0.000006 0.001574
9.17578 9.65043 11.64096 0.003571 -0.011590 0.003722
12.57814 11.97424 0.39323 0.019651 0.005186 -0.005033
0.44650 12.10743 0.80243 0.002322 -0.003717 0.001996
0.76453 12.50337 2.10711 0.001439 -0.004959 -0.008134
13.20317 12.79963 2.96491 -0.005998 0.003171 0.012663
11.86965 12.77508 2.53451 -0.002368 -0.004576 -0.012213
11.55121 12.34807 1.26196 0.003106 0.002245 0.005328
12.54393 12.31705 5.25739 0.011526 0.019950 0.018173
12.59276 13.03344 6.53759 0.005132 -0.005921 -0.009419
0.17525 0.48388 6.50741 -0.000397 0.001010 0.004061
0.66150 0.53508 5.08370 0.005700 0.000259 -0.009146
0.59221 1.17426 7.64248 0.004429 -0.001141 -0.015866
13.29283 0.96900 8.75727 -0.003223 -0.008370 0.007031
12.13057 0.20332 8.73210 -0.011132 -0.005805 -0.006934
11.76844 12.89066 7.64214 -0.010730 0.009152 0.017390
11.43438 0.30778 10.02745 -0.023466 -0.005431 0.000515
0.02172 1.49420 10.20556 0.001726 0.021354 -0.005193
11.89223 1.47515 12.18722 0.004902 0.005922 0.007068
10.54214 1.48592 12.58655 -0.002181 -0.005014 -0.014126
10.21102 1.93015 0.38646 -0.005509 -0.000426 -0.003959
11.18104 2.39662 1.27553 -0.014299 -0.000527 -0.019823
12.52647 2.36496 0.89973 -0.003196 0.003221 0.011460
12.86545 1.89596 13.11326 -0.003319 -0.001830 -0.010718
9.78145 3.38512 3.03969 -0.016775 0.010877 -0.016044
8.83208 4.03142 2.24006 -0.000910 0.003529 -0.012762
7.76417 4.71240 2.83250 -0.016910 0.014112 -0.001594
7.63229 4.75371 4.21949 0.012028 -0.004400 -0.004722
8.57761 4.09067 5.01601 -0.009833 0.009152 0.000843
9.63927 3.40613 4.43597 0.010757 -0.001624 -0.010680
5.39595 5.37585 5.39139 -0.014232 0.009234 0.013393
5.11913 6.51747 6.34063 0.004372 -0.013815 -0.014935
6.22730 7.37287 6.32954 -0.000171 -0.001174 0.003475
7.17055 6.88466 5.29913 0.033895 0.014767 -0.015150
6.37217 8.45334 7.19784 -0.003531 -0.008344 -0.007987
5.30304 8.66048 8.05842 -0.009388 0.014123 0.011648
4.14952 7.87439 8.01943 0.003721 0.002003 -0.005238
4.02642 6.77019 7.17196 -0.002012 0.001748 -0.001602
3.14693 8.49813 8.93126 -0.031896 0.009612 0.011663
5.10348 9.76051 9.03469 -0.001603 -0.015369 -0.019744
3.03897 10.78949 10.00726 -0.004474 -0.007614 -0.007228
1.67361 10.94278 9.73920 0.004074 -0.004599 -0.004799
1.00350 12.11125 10.09326 0.000936 0.010848 0.004276
1.70752 13.19198 10.63345 -0.008924 -0.001595 -0.000248
3.03853 12.99588 11.01755 -0.016721 0.007568 -0.003463
3.69678 11.79958 10.73167 -0.001757 -0.009611 -0.007747
1.47001 3.64564 10.05505 -0.027744 -0.001916 -0.043658
0.06980 3.06873 10.20784 -0.015799 -0.011593 0.034819
12.54546 3.59372 9.18606 -0.005359 0.012209 -0.014568
12.94506 4.30584 8.10670 -0.008504 -0.019953 0.024421
0.88305 4.53023 7.86243 0.001761 -0.002061 -0.003370
1.83841 4.18577 8.75537 0.006532 0.001557 -0.004444
11.05825 5.87004 7.89803 -0.014200 -0.017878 0.023506
10.85419 6.99725 6.98561 0.003880 -0.005769 0.002401
11.50062 6.71320 5.77394 -0.000422 0.000213 -0.000573
12.28572 5.46863 5.96022 -0.001023 -0.006182 -0.005609
11.37912 7.53948 4.66030 0.001899 -0.003996 0.001438
10.62112 8.68488 4.87651 0.000611 0.002057 0.010676
10.09733 9.01568 6.12831 0.002390 0.005383 -0.005078
10.17170 8.17907 7.22866 -0.001060 0.005835 0.005008
9.32161 10.26286 6.00467 -0.017191 0.022262 0.005215
10.09030 9.66891 3.89899 -0.008366 0.011669 0.027774
8.60700 11.69735 4.12506 0.007862 -0.013800 0.002501
7.81301 11.58393 2.97975 0.005412 0.004816 0.013073
7.01800 12.65403 2.57024 -0.001108 0.019089 0.012401
7.02253 0.36829 3.32104 -0.011739 0.020080 0.003167
7.86096 0.49498 4.43360 -0.003145 -0.004059 -0.009464
8.65491 12.90604 4.83189 0.000067 -0.008288 -0.007737
5.57819 1.72914 1.92971 -0.002435 0.004009 0.005600
4.38988 2.45647 2.03545 -0.004368 0.004435 -0.008323
3.74973 2.86909 0.87021 -0.003210 0.003455 0.009074
4.24341 2.55124 13.08583 -0.009760 0.002691 -0.013330
5.42783 1.81962 13.00494 0.003965 -0.003882 0.013410
6.13246 1.41474 0.68723 -0.008901 0.005804 -0.014117
12.02837 6.88467 10.91880 0.001255 0.012307 0.006548
3.39599 8.49047 1.83022 0.009328 -0.030593 0.023065
6.16495 2.15010 8.81533 0.005534 0.002391 0.000566
8.37277 7.44319 12.34166 -0.016767 0.010033 -0.005082
13.37931 13.01251 4.36399 0.004870 0.003301 0.006517
12.25525 1.05588 10.87132 -0.004552 0.001623 0.008096
6.70616 5.63079 4.87973 -0.001750 0.000433 0.005935
3.74566 9.66701 9.46944 0.007941 -0.005616 -0.013423
12.02570 5.03480 7.30344 -0.002834 -0.009324 0.005307
9.30028 10.57852 4.64284 -0.011616 0.011374 0.018162
3.76722 11.09610 6.70785 0.004890 0.006570 0.002309
12.14465 4.86994 12.08171 -0.001288 0.018008 -0.013997
12.50300 8.98629 10.03847 -0.014662 -0.011164 -0.012677
3.09489 6.24061 2.43745 0.005322 0.014202 0.011917
3.32191 10.49042 0.59827 0.001236 -0.006129 0.005674
12.22258 11.47478 12.60922 -0.014902 -0.015875 0.002107
7.74092 1.04747 10.16644 -0.029229 0.046044 -0.004695
4.77159 3.82487 7.95933 0.007469 -0.015036 0.001439
9.73290 5.74525 13.26027 -0.000974 0.014805 0.000245
6.45451 8.42008 11.38257 0.027050 -0.037315 0.000326
10.92960 2.77103 2.58888 -0.001440 0.005846 0.010746
11.93571 11.28333 5.01611 -0.005714 -0.018771 -0.006651
1.48980 1.27151 4.57982 0.003174 0.000925 0.022862
10.32610 13.31242 10.27859 0.013291 0.004385 -0.017149
2.23123 3.72105 11.02491 0.037229 0.005076 0.037860
1.20727 1.01105 10.84132 0.016903 -0.037737 0.012727
4.69664 4.42686 5.10480 0.001974 -0.007417 -0.010190
8.16498 7.44458 4.85715 -0.034121 -0.005249 0.019378
2.00840 8.09729 9.14597 0.023539 -0.006616 -0.013230
5.91532 10.60085 9.37495 -0.001215 0.005429 -0.000626
6.19443 1.44061 3.13306 0.013538 -0.013846 0.000638
10.50339 5.66242 8.97611 -0.003368 -0.008257 -0.012714
13.03880 4.90700 5.18462 0.010854 -0.012231 -0.029676
8.76336 10.87964 6.90923 0.003484 -0.009333 -0.001801
10.23327 9.68888 2.69197 0.006054 0.003423 -0.053438
1.31884 9.91476 11.91264 -0.000558 -0.019796 0.005873
1.04220 5.26576 0.46657 0.005460 0.018724 -0.002927
5.21919 10.36056 2.40410 0.011041 0.004743 -0.004075
5.37366 11.62605 4.53461 0.006463 0.011792 0.011168
2.20453 9.21197 6.17987 -0.010873 0.003632 0.012227
2.06290 7.93566 4.05037 -0.002653 -0.000407 -0.001935
6.47819 11.56835 6.68592 0.007383 -0.007217 -0.000562
7.50039 0.09074 7.68986 0.007435 0.006342 0.008023
3.58968 1.72451 8.48718 0.000365 0.000612 0.002071
2.56111 13.14722 7.48791 0.001616 -0.004703 0.000523
5.34170 6.19367 9.67123 0.014491 -0.014707 0.001950
8.91258 3.29998 11.84025 -0.010429 0.017508 0.002600
10.28951 7.69543 0.75330 0.001590 0.007804 -0.000231
12.03605 9.43211 0.82245 -0.001155 0.006001 -0.007082
10.11515 11.48448 11.01411 0.002309 -0.009017 -0.005062
8.37190 9.73983 10.91113 0.004070 -0.009210 -0.001971
1.24291 11.84845 0.10489 0.008129 0.002417 0.005293
1.80711 12.53741 2.42408 0.003732 0.000906 0.015794
11.07209 13.06609 3.21710 -0.006293 0.002663 0.004921
10.51163 12.27631 0.94573 0.004040 0.002633 -0.007692
1.45613 1.83623 7.60978 0.004537 0.002807 0.015377
10.90671 12.22146 7.67527 0.002898 -0.002041 -0.011094
9.77438 1.11257 11.91021 0.015637 0.004585 0.010450
9.16301 1.88962 0.68327 0.006810 -0.002893 -0.011967
13.28640 2.68385 1.61532 -0.006965 -0.003842 -0.000832
0.45258 1.85843 12.89038 0.001919 0.003173 0.013284
8.96389 4.06997 1.16156 -0.012335 0.003027 0.013787
7.04754 5.24784 2.20692 0.010144 -0.009376 0.008866
8.48678 4.13685 6.10377 0.006111 -0.005580 0.000291
10.38764 2.90096 5.04890 -0.003751 0.005341 -0.001102
7.24558 9.10484 7.20514 0.003232 0.009590 0.002650
3.13199 6.15192 7.15659 -0.009645 -0.013201 -0.009235
1.09758 10.14108 9.28356 0.007598 0.005663 0.000621
13.40385 12.13365 9.90189 0.017566 -0.005052 -0.000043
3.56608 0.32875 11.53239 0.006830 -0.009745 -0.000601
4.73698 11.68194 11.02270 0.002591 -0.004561 -0.003028
13.20629 3.36840 11.18337 0.017250 0.004030 -0.005584
11.48782 3.42905 9.38976 0.017612 -0.001355 -0.000374
1.15633 5.00902 6.92165 -0.002678 -0.007432 0.003309
2.89060 4.40208 8.57550 0.004112 -0.006148 0.002667
11.81508 7.29028 3.69284 -0.000445 -0.000491 -0.016991
9.71880 8.42352 8.18960 -0.000633 -0.001109 0.007743
7.79326 10.64534 2.42647 -0.004217 0.001808 0.001293
6.36300 12.53979 1.70756 0.002739 0.007516 0.010728
7.84404 1.43184 4.98645 0.006278 0.000767 0.004163
9.28528 12.99970 5.71372 0.004536 -0.009187 0.001369
4.00154 2.70208 3.02484 0.001054 0.004948 0.003236
2.82999 3.45050 0.94854 -0.003661 0.009613 -0.008840
5.84780 1.54382 12.03778 -0.001067 0.000758 -0.015718
7.06917 0.86449 0.61004 -0.000005 0.002148 0.003219
11.24505 6.63178 10.30859 -0.013988 -0.006716 -0.010486
3.72582 2.87802 12.18613 -0.002299 -0.004577 0.003279
-----------------------------------------------------------------------------------
total drift: -0.051039 -0.059031 0.031484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4800466741 eV
energy without entropy= -1428.5288027765 energy(sigma->0) = -1428.49629871
d Force = 0.1507186E-03[ 0.818E-05, 0.293E-03] d Energy = 0.1475065E-03 0.321E-05
d Force = 0.4779552E+00[ 0.478E+00, 0.478E+00] d Ewald = 0.4779552E+00 0.693E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4695988E-03 (-0.1018732E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5112612 magnetization
free energy = -0.142848052148E+04 energy without entropy= -0.142852930374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2102556E-03 (-0.2641695E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5116362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9297
0.9297
free energy = -0.142848073173E+04 energy without entropy= -0.142852954930E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1145556E-04 (-0.7927618E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5114323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
1.0014 1.7871
free energy = -0.142848072028E+04 energy without entropy= -0.142852954679E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6784830E-06 (-0.3583365E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5114323 magnetization
free energy = -0.142848072096E+04 energy without entropy= -0.142852957724E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1277 2 -55.2125 3 -55.2319 4 -57.1509 5 -55.0771
6 -55.2794 7 -55.2943 8 -55.1803 9 -57.2157 10 -57.2398
11 -55.3252 12 -54.4084 13 -54.2954 14 -55.8433 15 -54.3472
16 -54.4646 17 -55.6587 18 -54.2402 19 -54.3400 20 -55.3826
21 -54.3932 22 -54.2316 23 -57.4049 24 -55.5160 25 -55.5129
26 -57.4489 27 -55.4165 28 -55.5231 29 -55.4880 30 -55.3349
31 -57.3841 32 -57.4320 33 -55.3059 34 -54.1075 35 -54.0648
36 -55.4183 37 -53.8670 38 -54.1324 39 -55.5598 40 -54.1266
41 -54.2971 42 -55.2437 43 -54.2551 44 -54.1158 45 -57.2945
46 -55.3204 47 -55.4000 48 -57.2844 49 -55.2672 50 -55.4708
51 -55.2416 52 -55.1883 53 -56.9278 54 -57.4822 55 -55.3612
56 -54.1946 57 -54.2798 58 -55.6892 59 -54.1685 60 -54.2618
61 -55.9723 62 -54.3745 63 -54.5529 64 -55.3989 65 -54.6574
66 -54.5018 67 -57.2077 68 -55.3817 69 -55.3833 70 -57.2712
71 -55.2224 72 -55.3264 73 -55.3731 74 -55.3030 75 -57.3132
76 -57.1634 77 -55.3046 78 -54.1647 79 -54.2174 80 -55.7420
81 -54.1268 82 -54.1811 83 -56.4394 84 -55.0130 85 -55.0069
86 -56.0218 87 -55.1664 88 -54.6069 89 -57.8543 90 -55.5825
91 -55.5868 92 -57.6973 93 -55.3951 94 -55.4233 95 -55.4047
96 -55.3850 97 -57.3298 98 -57.2775 99 -55.4325 100 -54.5305
101 -54.4213 102 -55.8479 103 -54.2996 104 -54.5085 105 -55.4484
106 -53.7774 107 -53.8395 108 -53.6385 109 -53.9707 110 -54.0369
111 -70.2535 112 -70.5940 113 -70.8914 114 -70.8531 115 -70.6739
116 -70.5471 117 -70.5823 118 -70.6803 119 -71.1713 120 -70.7825
121 -77.2428 122 -75.8240 123 -75.7976 124 -75.9212 125 -75.9810
126 -76.8462 127 -76.0817 128 -76.1725 129 -76.1280 130 -76.1397
131 -77.2825 132 -76.0726 133 -75.9205 134 -75.5101 135 -75.7451
136 -77.1799 137 -75.8357 138 -76.0056 139 -75.9981 140 -75.8686
141 -77.1224 142 -76.6801 143 -76.4227 144 -76.0474 145 -75.9681
146 -37.9371 147 -38.0862 148 -37.5987 149 -37.6142 150 -37.7333
151 -37.7444 152 -37.4658 153 -37.4930 154 -37.7349 155 -37.6334
156 -38.3910 157 -38.1944 158 -37.2694 159 -37.4022 160 -36.9383
161 -37.2676 162 -37.3198 163 -37.4095 164 -37.5638 165 -37.4269
166 -38.2719 167 -38.1017 168 -37.2247 169 -37.6991 170 -37.3932
171 -37.4200 172 -37.6040 173 -37.7061 174 -38.0177 175 -37.8512
176 -38.1554 177 -38.2483 178 -37.2566 179 -37.6623 180 -37.3600
181 -37.1921 182 -37.8558 183 -38.0916 184 -38.1675 185 -37.7310
186 -38.3169 187 -38.3498 188 -37.6915 189 -37.7338 190 -37.5874
191 -37.8042 192 -36.8730 193 -37.0322 194 -37.3291 195 -37.5672
196 -39.8357 197 -36.8003
E-fermi : -0.3749 XC(G=0): -7.3704 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9743 2.00000
2 -22.6546 2.00000
3 -22.6501 2.00000
4 -22.6087 2.00000
5 -22.5851 2.00000
6 -22.5578 2.00000
7 -22.5574 2.00000
8 -22.5187 2.00000
9 -22.4457 2.00000
10 -22.4232 2.00000
11 -22.3796 2.00000
12 -22.3766 2.00000
13 -22.3306 2.00000
14 -22.2726 2.00000
15 -22.2051 2.00000
16 -22.0831 2.00000
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99 -11.3031 2.00000
100 -11.1931 2.00000
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102 -11.0489 2.00000
103 -11.0208 2.00000
104 -10.9721 2.00000
105 -10.9549 2.00000
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107 -10.8115 2.00000
108 -10.6685 2.00000
109 -10.6310 2.00000
110 -10.5479 2.00000
111 -10.5267 2.00000
112 -10.5074 2.00000
113 -10.3977 2.00000
114 -10.3553 2.00000
115 -10.3132 2.00000
116 -10.2502 2.00000
117 -10.2447 2.00000
118 -10.1817 2.00000
119 -10.1629 2.00000
120 -10.0823 2.00000
121 -10.0357 2.00000
122 -9.9821 2.00000
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124 -9.7784 2.00000
125 -9.6880 2.00000
126 -9.5496 2.00000
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128 -9.3969 2.00000
129 -9.3046 2.00000
130 -9.1961 2.00000
131 -9.1534 2.00000
132 -9.0937 2.00000
133 -9.0743 2.00000
134 -9.0210 2.00000
135 -8.9294 2.00000
136 -8.8397 2.00000
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140 -8.6857 2.00000
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144 -8.3287 2.00000
145 -8.2606 2.00000
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148 -8.0602 2.00000
149 -7.9955 2.00000
150 -7.8799 2.00000
151 -7.8447 2.00000
152 -7.8266 2.00000
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155 -7.6887 2.00000
156 -7.6501 2.00000
157 -7.6060 2.00000
158 -7.5536 2.00000
159 -7.5103 2.00000
160 -7.4016 2.00000
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162 -7.3237 2.00000
163 -7.2773 2.00000
164 -7.1949 2.00000
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166 -7.1354 2.00000
167 -7.1191 2.00000
168 -7.1007 2.00000
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170 -7.0827 2.00000
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198 -6.3330 2.00000
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201 -6.2468 2.00000
202 -6.2022 2.00000
203 -6.1724 2.00000
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205 -6.1240 2.00000
206 -6.1020 2.00000
207 -6.0860 2.00000
208 -6.0748 2.00000
209 -6.0287 2.00000
210 -6.0019 2.00000
211 -5.9837 2.00000
212 -5.9713 2.00000
213 -5.9289 2.00000
214 -5.9205 2.00000
215 -5.8949 2.00000
216 -5.8866 2.00000
217 -5.8688 2.00000
218 -5.8450 2.00000
219 -5.8317 2.00000
220 -5.8027 2.00000
221 -5.7746 2.00000
222 -5.7480 2.00000
223 -5.7300 2.00000
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225 -5.6693 2.00000
226 -5.6574 2.00000
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241 -5.2613 2.00000
242 -5.2310 2.00000
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246 -5.1532 2.00000
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249 -5.0702 2.00000
250 -5.0525 2.00000
251 -5.0340 2.00000
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254 -4.9407 2.00000
255 -4.9134 2.00000
256 -4.8950 2.00000
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258 -4.8183 2.00000
259 -4.7930 2.00000
260 -4.7598 2.00000
261 -4.7451 2.00000
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265 -4.6048 2.00000
266 -4.5373 2.00000
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275 -4.0598 2.00000
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278 -3.8424 2.00000
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282 -3.5379 2.00000
283 -3.4316 2.00000
284 -3.4201 2.00000
285 -3.3998 2.00000
286 -3.3855 2.00000
287 -3.2529 2.00000
288 -3.1138 2.00000
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290 -2.9647 2.00000
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343 -0.6991 2.04418
344 -0.6268 2.07056
345 -0.5320 1.97251
346 -0.5122 1.91035
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348 0.6082 -0.00000
349 0.8108 -0.00000
350 0.8670 -0.00000
351 1.0481 -0.00000
352 1.1750 -0.00000
353 1.6292 -0.00000
354 1.6459 -0.00000
355 1.7934 -0.00000
356 1.8177 -0.00000
357 1.8694 -0.00000
358 1.9335 -0.00000
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360 2.1391 -0.00000
361 2.1984 -0.00000
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363 2.9422 -0.00000
364 3.0394 -0.00000
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367 3.1916 -0.00000
368 3.2197 -0.00000
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371 3.3408 -0.00000
372 3.3852 -0.00000
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377 3.6165 -0.00000
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379 3.7166 -0.00000
380 3.8057 -0.00000
381 3.8408 -0.00000
382 4.0168 -0.00000
383 4.0993 -0.00000
384 4.2010 -0.00000
385 4.4287 -0.00000
386 4.5919 -0.00000
387 4.6233 -0.00000
388 4.6587 -0.00000
389 4.6769 -0.00000
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391 4.7525 -0.00000
392 4.7850 -0.00000
393 4.8229 -0.00000
394 4.8491 -0.00000
395 4.8956 -0.00000
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397 4.9836 0.00000
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400 5.0584 0.00000
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402 5.1233 0.00000
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404 5.1636 0.00000
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408 5.4506 0.00000
409 5.4980 0.00000
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412 5.6991 0.00000
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421 6.2480 0.00000
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429 6.6260 0.00000
430 6.7049 0.00000
431 6.7297 0.00000
432 6.7528 0.00000
433 6.7655 0.00000
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435 6.8246 0.00000
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437 6.9152 0.00000
438 6.9479 0.00000
439 6.9681 0.00000
440 7.0295 0.00000
441 7.0378 0.00000
442 7.0655 0.00000
443 7.1120 0.00000
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445 7.1739 0.00000
446 7.2050 0.00000
447 7.2272 0.00000
448 7.2596 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.452 -0.026 -0.312 -0.105 -0.003 -0.070
-4.360 2.234 0.286 0.049 0.240 0.067 0.002 0.045
-0.452 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035
-0.026 0.049 -0.201 1.398 0.208 -0.039 0.119 0.027
-0.312 0.240 0.248 0.208 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3820.41575 85.29841 -2993.50066 -200.60001 2254.45718 1113.74072
Hartree 5989.94365 9652.06455 6509.34247 -324.33978 1151.74021 216.14944
E(xc) -2772.69629 -2774.55994 -2772.36482 0.99992 5.77770 4.79345
Local -10804.49546-18463.57669-12209.07898 552.05309 -3335.40967 -1252.35977
n-local -1260.19094 -1258.91502 -1258.01446 -8.24946 0.00361 -5.30142
augment 137.06030 139.32519 140.80287 -0.36639 2.30114 0.28684
Kinetic 11610.97582 11705.18814 11664.15640 -17.18508 -80.56313 -71.70279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5195892 -14.8762817 -18.3581021 2.3122899 -1.6929797 5.6064527
in kB -12.7940984 -9.7506464 -12.0328026 1.5155885 -1.1096621 3.6747447
external PRESSURE = -11.5258491 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.851E+01 0.445E+01 0.606E+02 0.766E-12 0.490E-12 -.306E-12 -.857E+01 -.450E+01 -.606E+02 0.521E-02 -.279E-02 0.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56862 5.99161 11.83394 0.001359 -0.003075 0.006695
0.26518 6.68835 12.46343 -0.000814 -0.002374 0.002901
0.35321 7.96271 11.88501 -0.004871 -0.012110 0.000299
12.74314 8.07885 10.82235 0.008714 0.007464 0.005003
1.27700 8.90605 12.31968 -0.009599 -0.010491 -0.010363
2.08901 8.48779 13.36663 -0.004285 -0.012484 -0.008969
2.04773 7.20410 0.45614 -0.002635 0.000963 -0.011300
1.13922 6.25230 0.01137 -0.006573 -0.008677 -0.003557
2.89672 7.17198 1.67267 0.007000 -0.001637 -0.001649
3.01562 9.31675 0.73758 0.014389 -0.002309 0.006854
3.65247 9.06540 3.10419 0.002485 0.004862 0.005015
4.58384 10.09116 3.24498 0.010725 0.009405 0.002686
4.66610 10.80540 4.44097 -0.005584 -0.003161 0.006811
3.80998 10.46994 5.48783 -0.003022 0.000094 0.006255
2.88258 9.42924 5.35453 -0.008971 -0.004264 0.001870
2.80290 8.72698 4.16659 -0.001185 -0.002121 -0.006534
4.44712 12.27064 7.00537 -0.004306 -0.000089 0.009979
5.83519 12.37368 7.03359 -0.000155 -0.002846 -0.003398
6.41685 0.03308 7.60480 -0.001355 -0.004402 -0.001998
5.60549 1.03901 8.13094 0.001881 0.002810 0.002752
4.21309 0.94269 8.05964 -0.011149 0.005872 0.003120
3.63851 13.29093 7.49259 -0.005105 0.004371 -0.000575
7.15795 2.06322 9.82557 -0.000155 0.002634 0.001664
7.27334 3.43210 10.39756 0.007449 0.007775 0.009924
6.31196 4.24483 9.78833 0.008538 -0.001149 0.003904
5.62889 3.44838 8.74770 -0.001429 0.012061 0.003357
6.10434 5.57450 10.14185 0.006908 0.001906 0.003412
6.97813 6.05730 11.10768 -0.003348 -0.005427 -0.004682
7.95988 5.25241 11.69180 -0.007612 0.003567 -0.000073
8.13277 3.90854 11.38121 -0.006869 0.003003 -0.000355
8.81261 6.10693 12.54425 0.003805 -0.004532 0.000512
7.16916 7.45012 11.59175 0.002024 0.005039 0.002688
9.23049 8.56492 12.53049 -0.003048 -0.002259 -0.000609
10.26877 8.50530 0.03190 0.004086 0.009475 -0.003321
11.26040 9.47615 0.05937 -0.002641 0.020678 -0.018068
11.19421 10.52895 12.61865 0.011249 0.002243 -0.005997
10.15743 10.63384 11.69201 0.008097 0.003111 -0.001364
9.17566 9.65024 11.64066 0.012408 -0.007725 0.008933
12.57840 11.97433 0.39329 0.001934 0.001435 -0.013776
0.44631 12.10752 0.80269 0.022659 -0.004790 0.001361
0.76484 12.50328 2.10733 -0.005844 -0.001976 -0.001200
13.20328 12.79951 2.96505 -0.001284 0.002840 0.011537
11.86984 12.77493 2.53432 -0.009771 0.000919 -0.000827
11.55123 12.34823 1.26184 0.004235 -0.002825 -0.003521
12.54418 12.31694 5.25751 -0.004603 0.000654 0.011885
12.59256 13.03336 6.53763 0.004806 -0.003283 -0.000670
0.17501 0.48378 6.50752 0.004660 0.004892 0.002984
0.66158 0.53504 5.08392 -0.000371 -0.003150 0.001653
0.59218 1.17441 7.64240 0.003919 -0.004879 -0.011248
13.29310 0.96902 8.75729 -0.011738 -0.008630 0.007971
12.13055 0.20364 8.73217 -0.009752 -0.008679 -0.009860
11.76810 12.89099 7.64240 -0.002536 0.004191 0.002645
11.43418 0.30790 10.02729 -0.003661 0.002761 -0.001185
0.02189 1.49416 10.20551 -0.001775 0.019221 0.005564
11.89223 1.47532 12.18717 -0.000680 0.004219 0.007461
10.54204 1.48585 12.58632 0.007879 -0.002760 -0.011060
10.21120 1.93017 0.38621 -0.011484 -0.003229 -0.008298
11.18095 2.39664 1.27528 -0.008215 0.005942 -0.008245
12.52662 2.36511 0.90006 -0.015390 -0.001429 0.001318
12.86518 1.89608 13.11334 0.003375 0.001207 -0.001429
9.78132 3.38536 3.03949 -0.020853 0.011307 -0.004366
8.83185 4.03165 2.24011 -0.003774 0.004293 -0.010375
7.76388 4.71267 2.83237 -0.007055 0.007336 0.007326
7.63237 4.75384 4.21940 0.006422 -0.002932 -0.002616
8.57760 4.09078 5.01592 -0.000868 0.003249 -0.007961
9.63942 3.40617 4.43601 0.001053 0.005325 -0.021666
5.39572 5.37570 5.39131 -0.008556 0.004328 0.009123
5.11886 6.51711 6.34051 0.006985 -0.006295 -0.010895
6.22706 7.37250 6.32948 0.003791 0.009242 0.008663
7.17069 6.88480 5.29921 -0.004985 -0.007657 -0.001034
6.37215 8.45322 7.19758 -0.003681 -0.004099 -0.002521
5.30309 8.66069 8.05833 -0.005821 0.006218 0.004388
4.14972 7.87462 8.01921 -0.007983 -0.006543 -0.005682
4.02622 6.77023 7.17186 0.001223 -0.000843 -0.003591
3.14680 8.49821 8.93100 -0.006401 0.009554 0.004454
5.10338 9.76047 9.03454 0.003875 -0.005154 -0.017311
3.03894 10.78944 10.00702 -0.000929 -0.007114 -0.006047
1.67361 10.94272 9.73892 0.008358 0.000029 0.000168
1.00365 12.11120 10.09322 0.005982 0.007028 0.004287
1.70752 13.19188 10.63365 -0.005141 -0.013158 -0.005675
3.03859 12.99577 11.01748 -0.015082 -0.001414 -0.005286
3.69696 11.79941 10.73147 -0.010145 -0.005165 -0.007179
1.47014 3.64559 10.05490 -0.010437 -0.002998 -0.006811
0.07003 3.06865 10.20854 -0.016209 -0.009600 0.002259
12.54541 3.59371 9.18608 0.014818 0.002530 0.002944
12.94517 4.30538 8.10686 -0.016086 -0.005971 0.009689
0.88313 4.52987 7.86263 -0.007744 0.002070 -0.010709
1.83840 4.18564 8.75548 0.015625 0.000120 -0.002871
11.05792 5.86958 7.89843 -0.004268 -0.008016 -0.004053
10.85424 6.99719 6.98572 0.002287 -0.005230 0.005475
11.50065 6.71323 5.77393 0.002616 -0.005403 -0.000801
12.28580 5.46827 5.95975 -0.004045 -0.002679 -0.001032
11.37903 7.53963 4.66030 0.006989 -0.010221 -0.001409
10.62121 8.68499 4.87658 -0.005092 0.011617 -0.000945
10.09738 9.01584 6.12818 -0.003207 0.011711 0.004224
10.17179 8.17931 7.22863 -0.001822 -0.001764 0.011736
9.32137 10.26331 6.00477 -0.004949 0.002079 0.003819
10.09027 9.66920 3.89890 -0.004260 0.008745 -0.003497
8.60712 11.69730 4.12515 0.001924 -0.002487 0.002104
7.81302 11.58409 2.97997 0.000779 0.006808 0.007121
7.01792 12.65420 2.57035 0.002655 0.018646 0.016103
7.02245 0.36852 3.32120 -0.001106 0.001982 0.002005
7.86111 0.49483 4.43364 0.000286 -0.000249 -0.003000
8.65516 12.90598 4.83205 -0.002255 -0.007958 -0.009121
5.57806 1.72924 1.92965 0.009233 -0.003745 0.014695
4.38992 2.45648 2.03507 -0.010870 0.009282 0.010253
3.74958 2.86926 0.87007 -0.005305 0.004152 0.000767
4.24302 2.55134 13.08555 -0.001024 -0.001914 -0.002865
5.42761 1.81970 13.00499 0.000682 -0.002096 0.003513
6.13224 1.41487 0.68717 -0.001989 0.001856 -0.010975
12.02785 6.88477 10.91880 -0.001114 0.004248 0.006406
3.39643 8.49008 1.83035 0.004094 -0.018823 0.005538
6.16519 2.15010 8.81521 0.000827 0.006037 0.000309
8.37261 7.44345 12.34177 -0.008680 0.001572 -0.000293
13.37951 13.01250 4.36425 0.001908 -0.000579 -0.003586
12.25503 1.05608 10.87140 0.000970 -0.000921 -0.000792
6.70624 5.63070 4.87987 -0.004088 0.001877 0.005276
3.74560 9.66707 9.46904 0.004998 -0.004766 -0.009159
12.02538 5.03440 7.30329 0.010751 -0.016029 0.007490
9.30008 10.57878 4.64307 -0.002155 0.000295 0.006005
3.76709 11.09617 6.70820 0.005273 0.005068 -0.000947
12.14441 4.86997 12.08135 -0.010851 -0.007402 -0.007149
12.50250 8.98589 10.03803 -0.012186 -0.007064 -0.012518
3.09518 6.24095 2.43818 0.002807 0.006524 0.008985
3.32216 10.49031 0.59872 0.001904 0.005655 0.000647
12.22259 11.47465 12.60891 -0.001786 -0.000051 0.013171
7.74040 1.04829 10.16667 -0.001838 -0.000475 0.009864
4.77174 3.82427 7.95935 0.006412 -0.008446 0.001596
9.73293 5.74598 13.26025 -0.001939 0.010326 0.000749
6.45492 8.41939 11.38236 0.003968 -0.003309 -0.005416
10.92913 2.77135 2.58868 0.009154 -0.001473 0.003026
11.93571 11.28304 5.01577 0.008340 0.003204 0.000400
1.48998 1.27164 4.58080 0.009256 0.005421 0.013043
10.32620 13.31224 10.27765 -0.007032 -0.000994 -0.005947
2.23180 3.72122 11.02515 0.015162 0.002857 0.008450
1.20714 1.01028 10.84161 0.011476 -0.017382 0.014687
4.69655 4.42659 5.10452 0.004367 -0.002720 -0.008588
8.16440 7.44498 4.85763 0.001335 0.010073 0.002228
2.00880 8.09681 9.14559 0.001367 -0.008677 -0.006897
5.91519 10.60103 9.37484 -0.006003 -0.001687 -0.002428
6.19482 1.44044 3.13338 -0.010303 0.008540 -0.019476
10.50301 5.66185 8.97621 -0.006558 -0.008998 -0.002737
13.03890 4.90670 5.18389 0.002115 -0.006324 -0.016063
8.76323 10.87951 6.90961 -0.001008 -0.001480 0.001121
10.23322 9.68915 2.69127 -0.001027 0.003627 -0.002026
1.31867 9.91425 11.91261 0.001567 -0.012768 0.004393
1.04249 5.26602 0.46682 0.001868 0.013402 -0.003921
5.21926 10.36060 2.40439 0.008549 0.003119 0.000057
5.37394 11.62658 4.53525 0.001045 0.004478 0.007518
2.20435 9.21215 6.18001 -0.005265 0.004701 0.003853
2.06274 7.93551 4.05000 0.003205 0.005644 0.000824
6.47820 11.56834 6.68598 0.003267 -0.001516 0.002091
7.50049 0.09110 7.69024 0.005175 0.004684 0.006488
3.58978 1.72448 8.48724 0.001284 -0.000040 0.001476
2.56093 13.14691 7.48787 0.008521 -0.001712 0.001564
5.34185 6.19316 9.67091 0.008480 -0.004978 0.000190
8.91257 3.30064 11.84069 -0.007640 0.009624 0.002274
10.28977 7.69589 0.75332 0.000146 0.003694 0.002238
12.03634 9.43241 0.82245 -0.003655 0.004857 -0.008577
10.11510 11.48409 11.01387 0.003193 -0.008198 -0.005640
8.37177 9.73946 10.91079 0.005365 -0.007995 -0.001413
1.24294 11.84865 0.10545 0.008903 0.001018 0.001844
1.80732 12.53754 2.42498 0.001016 -0.000654 0.010186
11.07210 13.06607 3.21688 -0.002906 0.001345 0.003009
10.51169 12.27624 0.94509 0.007617 0.004226 -0.003757
1.45615 1.83629 7.61069 0.005644 0.002438 0.009038
10.90686 12.22118 7.67446 0.000194 0.000551 -0.004401
9.77445 1.11246 11.91008 0.011886 0.003053 0.007481
9.16321 1.88935 0.68248 0.002545 -0.001332 -0.007281
13.28644 2.68385 1.61568 -0.005312 -0.003133 0.000163
0.45241 1.85863 12.89123 0.004585 0.001830 0.007920
8.96320 4.07025 1.16179 -0.009243 0.001911 0.005914
7.04747 5.24783 2.20678 0.003762 -0.004703 0.005153
8.48724 4.13646 6.10347 0.002073 -0.002766 0.008405
10.38763 2.90110 5.04895 -0.000440 0.002930 0.000336
7.24540 9.10530 7.20552 -0.000247 0.001905 -0.001816
3.13203 6.15141 7.15602 -0.008748 -0.007506 -0.005587
1.09755 10.14111 9.28349 0.005266 0.002225 -0.002143
13.40424 12.13334 9.90178 0.008836 -0.002812 -0.000644
3.56631 0.32831 11.53230 0.008488 -0.004618 0.002053
4.73708 11.68188 11.02267 0.003423 -0.005524 -0.003792
13.20701 3.36881 11.18350 0.011669 0.004485 0.007765
11.48818 3.42917 9.38948 0.002664 -0.004456 0.003881
1.15582 5.00873 6.92182 0.000787 -0.006572 0.001019
2.89067 4.40170 8.57580 0.004720 -0.004733 0.001196
11.81483 7.29040 3.69258 -0.002138 0.000384 -0.011850
9.71881 8.42335 8.18996 0.002789 -0.000774 -0.002003
7.79295 10.64566 2.42650 -0.003132 -0.000248 0.001521
6.36288 12.54012 1.70769 0.002963 0.006049 0.010571
7.84436 1.43170 4.98656 0.005859 0.000431 0.003620
9.28561 12.99928 5.71399 0.002111 -0.007220 -0.001430
4.00188 2.70210 3.02475 0.000974 0.004822 -0.001982
2.82986 3.45091 0.94796 -0.001726 0.007781 -0.005140
5.84746 1.54405 12.03761 -0.000921 0.000424 -0.011951
7.06911 0.86460 0.61047 -0.003506 0.004170 0.000305
11.24463 6.63166 10.30819 -0.008397 -0.003804 -0.005552
3.72545 2.87798 12.18594 -0.003491 -0.003502 -0.000135
-----------------------------------------------------------------------------------
total drift: -0.049283 -0.054917 0.042236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4807209577 eV
energy without entropy= -1428.5295772352 energy(sigma->0) = -1428.49700638
d Force = 0.6526721E-03[ 0.313E-03, 0.992E-03] d Energy = 0.6742836E-03-0.216E-04
d Force = 0.2100504E+00[ 0.209E+00, 0.211E+00] d Ewald = 0.2100496E+00 0.772E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000674 1 .order -0.000653 -0.000992 -0.000313
(g-gl).g = 0.342E-02 g.g = 0.338E-02 gl.gl = 0.404E-02
g(Force) = 0.338E-02 g(Stress)= 0.000E+00 ortho = 0.448E-04
gamma = 0.84748
trial = 0.29038
opt step = 0.42443 (harmonic = 0.42443) maximal distance =0.00143196
next E = -1428.480772 (d E = -0.00072)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4780123E-04 (-0.2185029E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5116210 magnetization
free energy = -0.142848076808E+04 energy without entropy= -0.142852966327E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4632989E-04 (-0.5764067E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5117882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
0.9349
free energy = -0.142848081441E+04 energy without entropy= -0.142852972952E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2686349E-05 (-0.1489975E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5117882 magnetization
free energy = -0.142848081172E+04 energy without entropy= -0.142852974326E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1285 2 -55.2122 3 -55.2318 4 -57.1509 5 -55.0767
6 -55.2794 7 -55.2945 8 -55.1803 9 -57.2159 10 -57.2398
11 -55.3245 12 -54.4075 13 -54.2949 14 -55.8426 15 -54.3465
16 -54.4639 17 -55.6584 18 -54.2400 19 -54.3399 20 -55.3824
21 -54.3930 22 -54.2315 23 -57.4056 24 -55.5159 25 -55.5132
26 -57.4486 27 -55.4166 28 -55.5229 29 -55.4882 30 -55.3352
31 -57.3842 32 -57.4325 33 -55.3060 34 -54.1072 35 -54.0645
36 -55.4185 37 -53.8667 38 -54.1324 39 -55.5602 40 -54.1271
41 -54.2979 42 -55.2442 43 -54.2553 44 -54.1164 45 -57.2943
46 -55.3205 47 -55.4001 48 -57.2849 49 -55.2674 50 -55.4711
51 -55.2418 52 -55.1885 53 -56.9283 54 -57.4823 55 -55.3621
56 -54.1953 57 -54.2802 58 -55.6897 59 -54.1694 60 -54.2622
61 -55.9724 62 -54.3744 63 -54.5529 64 -55.3986 65 -54.6568
66 -54.5016 67 -57.2074 68 -55.3813 69 -55.3824 70 -57.2713
71 -55.2218 72 -55.3258 73 -55.3722 74 -55.3026 75 -57.3131
76 -57.1629 77 -55.3042 78 -54.1646 79 -54.2169 80 -55.7421
81 -54.1264 82 -54.1808 83 -56.4392 84 -55.0133 85 -55.0068
86 -56.0222 87 -55.1672 88 -54.6078 89 -57.8549 90 -55.5818
91 -55.5862 92 -57.6972 93 -55.3945 94 -55.4227 95 -55.4040
96 -55.3844 97 -57.3301 98 -57.2765 99 -55.4322 100 -54.5299
101 -54.4206 102 -55.8481 103 -54.2991 104 -54.5085 105 -55.4483
106 -53.7777 107 -53.8401 108 -53.6390 109 -53.9709 110 -54.0372
111 -70.2536 112 -70.5929 113 -70.8910 114 -70.8544 115 -70.6745
116 -70.5470 117 -70.5805 118 -70.6801 119 -71.1693 120 -70.7834
121 -77.2438 122 -75.8257 123 -75.7972 124 -75.9213 125 -75.9818
126 -76.8474 127 -76.0817 128 -76.1712 129 -76.1275 130 -76.1388
131 -77.2817 132 -76.0724 133 -75.9209 134 -75.5108 135 -75.7450
136 -77.1797 137 -75.8361 138 -76.0062 139 -75.9984 140 -75.8678
141 -77.1229 142 -76.6823 143 -76.4237 144 -76.0485 145 -75.9681
146 -37.9376 147 -38.0868 148 -37.5971 149 -37.6133 150 -37.7315
151 -37.7430 152 -37.4644 153 -37.4929 154 -37.7345 155 -37.6324
156 -38.3921 157 -38.1952 158 -37.2695 159 -37.4019 160 -36.9380
161 -37.2679 162 -37.3200 163 -37.4101 164 -37.5631 165 -37.4270
166 -38.2724 167 -38.1021 168 -37.2261 169 -37.6997 170 -37.3947
171 -37.4203 172 -37.6047 173 -37.7076 174 -38.0183 175 -37.8518
176 -38.1539 177 -38.2476 178 -37.2573 179 -37.6627 180 -37.3604
181 -37.1921 182 -37.8583 183 -38.0939 184 -38.1681 185 -37.7313
186 -38.3161 187 -38.3484 188 -37.6910 189 -37.7334 190 -37.5866
191 -37.8041 192 -36.8722 193 -37.0327 194 -37.3287 195 -37.5669
196 -39.8351 197 -36.8016
E-fermi : -0.3752 XC(G=0): -7.3704 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9746 2.00000
2 -22.6551 2.00000
3 -22.6508 2.00000
4 -22.6099 2.00000
5 -22.5852 2.00000
6 -22.5589 2.00000
7 -22.5582 2.00000
8 -22.5177 2.00000
9 -22.4459 2.00000
10 -22.4226 2.00000
11 -22.3808 2.00000
12 -22.3772 2.00000
13 -22.3311 2.00000
14 -22.2734 2.00000
15 -22.2065 2.00000
16 -22.0854 2.00000
17 -22.0686 2.00000
18 -21.9569 2.00000
19 -21.9089 2.00000
20 -21.8720 2.00000
21 -21.8629 2.00000
22 -21.8445 2.00000
23 -21.7763 2.00000
24 -21.7226 2.00000
25 -21.4814 2.00000
26 -20.2645 2.00000
27 -19.9390 2.00000
28 -19.8741 2.00000
29 -19.8639 2.00000
30 -19.7507 2.00000
31 -19.7162 2.00000
32 -19.7088 2.00000
33 -19.6674 2.00000
34 -19.6247 2.00000
35 -19.3665 2.00000
36 -18.1519 2.00000
37 -18.0851 2.00000
38 -17.9505 2.00000
39 -17.9062 2.00000
40 -17.7333 2.00000
41 -17.2674 2.00000
42 -17.1096 2.00000
43 -17.0946 2.00000
44 -16.9577 2.00000
45 -16.8837 2.00000
46 -16.8244 2.00000
47 -16.7436 2.00000
48 -16.6673 2.00000
49 -16.5721 2.00000
50 -16.3910 2.00000
51 -16.0034 2.00000
52 -15.9339 2.00000
53 -15.8374 2.00000
54 -15.7321 2.00000
55 -15.6014 2.00000
56 -15.3419 2.00000
57 -15.2630 2.00000
58 -15.2354 2.00000
59 -15.0416 2.00000
60 -14.9897 2.00000
61 -14.9682 2.00000
62 -14.7621 2.00000
63 -14.7320 2.00000
64 -14.7001 2.00000
65 -14.3989 2.00000
66 -14.3234 2.00000
67 -14.2652 2.00000
68 -14.2024 2.00000
69 -14.1754 2.00000
70 -14.1551 2.00000
71 -14.0666 2.00000
72 -14.0075 2.00000
73 -13.9668 2.00000
74 -13.9502 2.00000
75 -13.9076 2.00000
76 -13.8505 2.00000
77 -13.6911 2.00000
78 -13.6316 2.00000
79 -13.4694 2.00000
80 -13.3645 2.00000
81 -13.0205 2.00000
82 -12.8991 2.00000
83 -12.8706 2.00000
84 -12.7709 2.00000
85 -12.6380 2.00000
86 -12.5480 2.00000
87 -12.5218 2.00000
88 -12.4822 2.00000
89 -12.4242 2.00000
90 -12.2632 2.00000
91 -12.1563 2.00000
92 -11.9849 2.00000
93 -11.9531 2.00000
94 -11.7249 2.00000
95 -11.6738 2.00000
96 -11.5970 2.00000
97 -11.4454 2.00000
98 -11.4264 2.00000
99 -11.3029 2.00000
100 -11.1933 2.00000
101 -11.1471 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 900.29908 900.29908 900.29908
Ewald -3819.99835 85.25740 -2993.97335 -200.19747 2255.00726 1114.04423
Hartree 5990.16139 9652.03744 6509.06253 -324.19315 1152.15236 216.18727
E(xc) -2772.69723 -2774.56214 -2772.36650 1.00164 5.77874 4.79569
Local -10805.07943-18463.49393-12208.35388 551.55468 -3336.37203 -1252.61623
n-local -1260.19914 -1258.93165 -1258.00381 -8.24091 0.01397 -5.28028
augment 137.06197 139.32871 140.80484 -0.36847 2.30034 0.28393
Kinetic 11610.97361 11705.25890 11664.12156 -17.29644 -80.62258 -71.88957
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4781016 -14.8061977 -18.4095328 2.2598874 -1.7419477 5.5250432
in kB -12.7669053 -9.7047099 -12.0665128 1.4812413 -1.1417582 3.6213849
external PRESSURE = -11.5127093 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.711E+02 -.907E+01 -.117E+02 0.767E+02 0.927E+01 0.134E+02 -.561E+01 -.197E+00 -.166E+01 -.304E-03 0.319E-03 -.605E-03
0.456E+02 -.284E+02 -.232E+02 -.499E+02 0.299E+02 0.267E+02 0.432E+01 -.155E+01 -.357E+01 0.447E-03 0.150E-03 -.292E-03
0.753E+02 -.198E+01 0.952E+01 -.808E+02 0.159E+01 -.112E+02 0.559E+01 0.395E+00 0.167E+01 0.356E-03 0.298E-03 0.130E-03
-.520E+02 -.366E+02 0.300E+02 0.567E+02 0.402E+02 -.302E+02 -.469E+01 -.362E+01 0.263E+00 -.288E-03 0.113E-03 -.178E-03
0.479E+02 0.328E+02 -.628E+01 -.526E+02 -.364E+02 0.651E+01 0.467E+01 0.363E+01 -.230E+00 0.107E-03 0.369E-05 0.967E-04
0.653E+02 0.179E+02 0.125E+02 -.694E+02 -.201E+02 -.163E+02 0.417E+01 0.217E+01 0.375E+01 0.107E-04 -.251E-03 -.579E-04
0.653E+02 0.124E+02 -.876E+01 -.709E+02 -.127E+02 0.103E+02 0.556E+01 0.245E+00 -.156E+01 0.693E-04 -.394E-04 0.191E-03
-.621E+02 -.322E+02 -.493E+02 0.661E+02 0.339E+02 0.531E+02 -.403E+01 -.167E+01 -.383E+01 0.131E-03 -.209E-03 -.127E-03
-.709E+02 -.832E+01 -.314E+02 0.766E+02 0.809E+01 0.301E+02 -.576E+01 0.233E+00 0.134E+01 -.844E-04 -.133E-03 -.793E-04
0.114E+02 -.717E+01 0.422E+02 -.106E+02 0.748E+01 -.481E+02 -.763E+00 -.307E+00 0.588E+01 0.540E-03 -.526E-03 -.419E-03
0.482E+02 -.339E+02 0.471E+02 -.520E+02 0.367E+02 -.504E+02 0.383E+01 -.283E+01 0.332E+01 -.756E-04 -.439E-04 -.322E-03
-.141E+01 0.147E+02 -.593E+02 0.938E+00 -.145E+02 0.650E+02 0.471E+00 -.220E+00 -.569E+01 0.188E-03 0.992E-04 0.223E-03
-.371E+02 0.289E+02 -.380E+02 0.411E+02 -.315E+02 0.412E+02 -.398E+01 0.267E+01 -.320E+01 0.368E-03 -.191E-03 -.144E-04
-.403E+02 -.253E+02 -.964E+01 0.450E+02 0.289E+02 0.973E+01 -.472E+01 -.360E+01 -.918E-01 0.334E-03 -.350E-04 -.254E-04
0.556E+02 0.321E+02 0.182E+02 -.604E+02 -.355E+02 -.183E+02 0.485E+01 0.339E+01 0.941E-01 -.393E-03 -.242E-03 0.350E-03
0.413E+02 0.311E+02 0.384E+02 -.445E+02 -.356E+02 -.408E+02 0.323E+01 0.445E+01 0.242E+01 -.336E-03 -.347E-03 0.304E-03
0.477E+02 0.297E+02 0.110E+02 -.536E+02 -.297E+02 -.118E+02 0.589E+01 0.407E-01 0.818E+00 -.519E-03 0.292E-03 0.208E-03
-.455E+02 -.329E+02 -.474E+02 0.483E+02 0.372E+02 0.502E+02 -.281E+01 -.428E+01 -.279E+01 -.967E-04 0.384E-03 0.482E-03
-.678E+02 -.689E+01 -.523E+02 0.736E+02 0.622E+01 0.538E+02 -.576E+01 0.659E+00 -.154E+01 0.115E-03 0.172E-03 0.592E-03
0.646E+01 -.259E+02 -.577E+02 -.817E+01 0.276E+02 0.629E+02 0.172E+01 -.166E+01 -.518E+01 -.585E-03 -.800E-05 0.608E-04
0.733E+02 0.117E+02 -.133E+00 -.790E+02 -.125E+02 0.127E+01 0.574E+01 0.791E+00 -.113E+01 0.127E-04 -.374E-04 0.241E-03
-.340E+02 -.271E+02 0.651E+02 0.355E+02 0.296E+02 -.703E+02 -.152E+01 -.249E+01 0.515E+01 -.175E-03 -.799E-04 -.791E-05
-.413E+02 -.187E+02 0.138E+02 0.471E+02 0.198E+02 -.148E+02 -.576E+01 -.111E+01 0.991E+00 -.502E-03 0.647E-04 -.145E-03
-.409E+02 0.216E+02 0.635E+02 0.432E+02 -.230E+02 -.688E+02 -.234E+01 0.135E+01 0.525E+01 -.420E-04 -.123E-03 0.334E-03
0.244E+02 -.178E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.242E+01 -.137E+01 -.521E+01 0.183E-03 -.210E-03 -.371E-03
0.228E+02 0.497E+02 0.550E+02 -.229E+02 -.548E+02 -.580E+02 0.463E-01 0.504E+01 0.300E+01 0.158E-03 0.753E-04 -.107E-03
0.380E+02 0.215E+02 0.613E+02 -.415E+02 -.221E+02 -.660E+02 0.352E+01 0.625E+00 0.463E+01 0.457E-04 0.116E-03 -.341E-03
0.257E-02 -.462E+02 -.372E+02 -.120E+00 0.513E+02 0.401E+02 0.123E+00 -.507E+01 -.294E+01 -.934E-04 0.129E-04 -.217E-03
-.274E+02 -.339E+02 -.467E+02 0.307E+02 0.343E+02 0.514E+02 -.334E+01 -.489E+00 -.478E+01 0.108E-03 -.149E-04 0.669E-04
0.381E+02 -.158E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.209E+01 -.135E+01 -.534E+01 -.242E-03 -.425E-03 -.537E-03
0.439E+02 -.293E+02 -.181E+02 -.488E+02 0.324E+02 0.185E+02 0.484E+01 -.309E+01 -.433E+00 -.818E-04 -.396E-03 0.384E-03
-.146E+02 0.258E+02 0.250E+02 0.169E+02 -.273E+02 -.301E+02 -.222E+01 0.150E+01 0.507E+01 0.236E-03 -.187E-03 0.546E-03
-.400E+02 0.357E+02 0.209E+02 0.449E+02 -.386E+02 -.213E+02 -.494E+01 0.292E+01 0.466E+00 -.124E-03 0.168E-03 -.240E-03
0.563E+02 0.233E+01 0.314E+02 -.618E+02 -.418E+01 -.357E+02 0.558E+01 0.185E+01 0.432E+01 0.625E-04 -.538E-03 -.413E-03
0.891E+01 -.181E+02 0.175E+02 -.118E+02 0.200E+02 -.224E+02 0.290E+01 -.184E+01 0.486E+01 0.182E-03 -.193E-03 0.357E-03
-----------------------------------------------------------------------------------------------
0.846E+01 0.446E+01 0.606E+02 -.995E-13 -.348E-12 -.183E-11 -.851E+01 -.453E+01 -.606E+02 0.893E-02 0.176E-01 0.188E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56840 5.99147 11.83390 0.007453 0.011986 0.003389
0.26509 6.68834 12.46335 -0.001899 -0.003655 0.002540
0.35316 7.96271 11.88493 -0.007973 -0.015870 -0.000228
12.74296 8.07880 10.82228 0.009442 0.007677 0.005459
1.27704 8.90590 12.31965 -0.009996 -0.011920 -0.010543
2.08909 8.48757 13.36653 -0.000676 -0.008658 -0.006217
2.04783 7.20388 0.45610 -0.001530 0.003558 -0.012991
1.13916 6.25225 0.01125 -0.003722 -0.008013 -0.001723
2.89686 7.17188 1.67271 0.007649 -0.000015 -0.000006
3.01574 9.31678 0.73753 0.012833 -0.014607 0.009938
3.65253 9.06537 3.10414 0.001119 0.002710 0.010351
4.58383 10.09110 3.24517 0.015725 0.014136 -0.000298
4.66617 10.80557 4.44110 -0.007498 -0.004411 0.009070
3.80992 10.47005 5.48797 -0.000778 -0.000642 0.001509
2.88258 9.42931 5.35447 -0.012263 -0.005141 0.006062
2.80295 8.72694 4.16655 -0.003435 -0.002813 -0.006551
4.44709 12.27066 7.00535 -0.003800 0.002172 0.012412
5.83517 12.37378 7.03365 0.001944 -0.007916 -0.005733
6.41689 0.03314 7.60482 -0.001090 -0.004807 -0.002033
5.60546 1.03899 8.13089 0.005261 0.006220 0.004763
4.21314 0.94267 8.05962 -0.014127 0.007798 0.004200
3.63850 13.29096 7.49261 -0.007813 0.001511 -0.001974
7.15791 2.06329 9.82561 -0.009175 0.020094 -0.003179
7.27326 3.43224 10.39758 0.008671 0.004891 0.010067
6.31195 4.24497 9.78834 0.010250 -0.003579 0.003826
5.62905 3.44838 8.74774 -0.004758 0.010057 0.000202
6.10436 5.57459 10.14189 0.009424 -0.001551 0.003926
6.97821 6.05722 11.10773 -0.003202 -0.002601 -0.003491
7.95991 5.25237 11.69192 -0.010662 0.004504 -0.001890
8.13272 3.90850 11.38125 -0.007339 0.007452 0.001289
8.81249 6.10705 12.54430 0.007463 -0.004466 0.002116
7.16931 7.45011 11.59182 0.004840 -0.006984 0.001387
9.23051 8.56494 12.53046 -0.003634 -0.001736 -0.001897
10.26879 8.50538 0.03186 0.006718 0.012400 -0.003410
11.26050 9.47622 0.05936 -0.003703 0.021936 -0.019803
11.19435 10.52910 12.61859 0.006559 -0.006511 -0.004641
10.15750 10.63371 11.69194 0.006493 0.004393 -0.003347
9.17561 9.65016 11.64052 0.016465 -0.006766 0.010931
12.57853 11.97437 0.39331 -0.006289 0.000139 -0.017330
0.44623 12.10756 0.80281 0.031649 -0.005390 0.001043
0.76498 12.50323 2.10743 -0.009290 -0.000937 0.003041
13.20333 12.79945 2.96511 0.001472 0.002200 0.010785
11.86993 12.77487 2.53423 -0.013158 0.003322 0.004298
11.55124 12.34830 1.26179 0.005059 -0.004381 -0.007710
12.54430 12.31689 5.25756 -0.011887 -0.008358 0.008949
12.59246 13.03332 6.53764 0.004937 -0.001479 0.003778
0.17491 0.48374 6.50757 0.006930 0.006730 0.002249
0.66162 0.53502 5.08402 -0.003017 -0.004503 0.007104
0.59217 1.17448 7.64236 0.003394 -0.006451 -0.008270
13.29322 0.96903 8.75729 -0.015476 -0.008648 0.008170
12.13054 0.20379 8.73221 -0.009753 -0.009523 -0.010790
11.76795 12.89115 7.64252 0.001189 0.002504 -0.004541
11.43409 0.30796 10.02721 0.005451 0.006660 -0.002836
0.02197 1.49414 10.20549 -0.003218 0.018096 0.010560
11.89223 1.47539 12.18714 -0.003676 0.003447 0.006985
10.54200 1.48582 12.58621 0.012577 -0.001386 -0.009279
10.21129 1.93017 0.38610 -0.013983 -0.004582 -0.011181
11.18091 2.39665 1.27516 -0.005240 0.009155 -0.002737
12.52669 2.36518 0.90020 -0.021115 -0.003696 -0.003504
12.86506 1.89614 13.11338 0.006615 0.002946 0.003373
9.78126 3.38547 3.03940 -0.022300 0.011436 0.000868
8.83175 4.03176 2.24013 -0.006419 0.005332 -0.010133
7.76375 4.71280 2.83231 -0.002453 0.004667 0.010864
7.63241 4.75390 4.21935 0.003625 -0.001916 -0.001740
8.57759 4.09083 5.01588 0.003826 0.000449 -0.011726
9.63949 3.40619 4.43602 -0.003590 0.008800 -0.026260
5.39562 5.37564 5.39127 -0.006042 0.002048 0.007189
5.11874 6.51694 6.34045 0.007739 -0.003136 -0.009915
6.22695 7.37233 6.32945 0.006053 0.013698 0.010574
7.17075 6.88486 5.29925 -0.023318 -0.017686 0.006141
6.37214 8.45317 7.19746 -0.003968 -0.001660 0.000267
5.30311 8.66079 8.05829 -0.004652 0.002630 0.000843
4.14981 7.87473 8.01911 -0.013646 -0.009270 -0.006091
4.02612 6.77025 7.17182 0.002713 -0.002247 -0.005173
3.14674 8.49825 8.93088 0.005741 0.009655 0.000755
5.10333 9.76046 9.03448 0.006419 -0.000256 -0.016294
3.03893 10.78942 10.00691 0.000552 -0.006814 -0.006426
1.67361 10.94269 9.73879 0.010363 0.002568 0.002173
1.00372 12.11118 10.09320 0.008528 0.005083 0.004221
1.70752 13.19183 10.63374 -0.003598 -0.018284 -0.007917
3.03862 12.99572 11.01745 -0.014250 -0.005577 -0.006108
3.69704 11.79934 10.73137 -0.013834 -0.003000 -0.007092
1.47020 3.64558 10.05483 -0.001904 -0.003441 0.010560
0.07014 3.06862 10.20887 -0.015715 -0.008667 -0.011079
12.54538 3.59371 9.18609 0.023372 -0.001438 0.010151
12.94522 4.30516 8.10694 -0.018928 -0.000785 0.003070
0.88317 4.52970 7.86273 -0.012555 0.003027 -0.013522
1.83840 4.18558 8.75554 0.019392 -0.000982 -0.001881
11.05777 5.86937 7.89861 -0.000818 -0.004599 -0.016711
10.85426 6.99717 6.98577 0.001487 -0.004779 0.007246
11.50066 6.71325 5.77393 0.004207 -0.008496 -0.000963
12.28583 5.46811 5.95953 -0.005630 -0.001210 -0.000027
11.37900 7.53970 4.66030 0.009126 -0.012807 -0.002984
10.62125 8.68505 4.87662 -0.006854 0.015592 -0.005839
10.09741 9.01591 6.12812 -0.004935 0.015192 0.008452
10.17183 8.17942 7.22861 -0.001738 -0.004533 0.016043
9.32126 10.26352 6.00482 0.000466 -0.006725 0.003571
10.09025 9.66934 3.89887 -0.001698 0.007219 -0.018495
8.60718 11.69727 4.12519 -0.000406 0.002626 0.002485
7.81302 11.58416 2.98007 -0.001484 0.007680 0.004532
7.01788 12.65428 2.57041 0.004211 0.018519 0.018110
7.02242 0.36863 3.32128 0.003334 -0.006128 0.001405
7.86118 0.49477 4.43365 0.002196 0.001570 0.000279
8.65527 12.90595 4.83213 -0.003138 -0.008182 -0.010119
5.57800 1.72929 1.92962 0.014127 -0.006833 0.017955
4.38994 2.45649 2.03489 -0.013529 0.011597 0.018638
3.74951 2.86934 0.87001 -0.006436 0.004787 -0.003821
4.24284 2.55139 13.08542 0.001739 -0.004042 0.001856
5.42751 1.81974 13.00501 -0.001011 -0.001315 -0.001466
6.13213 1.41492 0.68714 0.001371 0.000099 -0.008945
12.02761 6.88482 10.91879 -0.003537 0.000721 0.006625
3.39663 8.48990 1.83041 0.002529 -0.014777 -0.002295
6.16531 2.15010 8.81515 -0.000253 0.008691 0.000279
8.37253 7.44357 12.34182 -0.005793 -0.002443 0.001687
13.37960 13.01250 4.36437 0.000839 -0.002768 -0.007832
12.25493 1.05616 10.87144 0.002938 -0.001550 -0.004358
6.70628 5.63066 4.87993 -0.005293 0.001970 0.005195
3.74558 9.66709 9.46886 0.003456 -0.003925 -0.007760
12.02524 5.03422 7.30322 0.015415 -0.021075 0.008365
9.29998 10.57890 4.64318 0.001103 -0.003080 0.001110
3.76703 11.09620 6.70835 0.005514 0.004895 -0.000863
12.14430 4.86999 12.08119 -0.015248 -0.017982 -0.004869
12.50227 8.98570 10.03783 -0.011957 -0.006178 -0.013315
3.09531 6.24110 2.43852 0.001891 0.004770 0.008600
3.32227 10.49025 0.59892 0.002651 0.010374 -0.000629
12.22259 11.47459 12.60876 0.003379 0.005972 0.017565
7.74016 1.04867 10.16677 0.008430 -0.018564 0.017448
4.77182 3.82399 7.95936 0.005338 -0.006931 0.000692
9.73295 5.74632 13.26025 -0.001215 0.010262 0.001810
6.45511 8.41907 11.38226 -0.004837 0.009787 -0.008832
10.92892 2.77150 2.58859 0.012563 -0.003475 -0.000415
11.93570 11.28290 5.01562 0.014537 0.012271 0.003004
1.49006 1.27170 4.58125 0.012396 0.007426 0.010664
10.32625 13.31215 10.27722 -0.015589 -0.003463 -0.002680
2.23206 3.72131 11.02527 0.006528 0.002379 -0.004687
1.20708 1.00992 10.84175 0.008520 -0.010391 0.016378
4.69651 4.42647 5.10439 0.005334 -0.001107 -0.008548
8.16413 7.44516 4.85786 0.015700 0.018238 -0.004174
2.00899 8.09660 9.14542 -0.008230 -0.010644 -0.004530
5.91513 10.60112 9.37480 -0.007862 -0.003704 -0.003234
6.19499 1.44035 3.13353 -0.019097 0.017719 -0.026943
10.50283 5.66158 8.97626 -0.008477 -0.011155 0.000283
13.03894 4.90656 5.18355 -0.003118 -0.003613 -0.011347
8.76317 10.87944 6.90978 -0.002630 0.000507 0.002398
10.23319 9.68928 2.69095 -0.004319 0.004785 0.018428
1.31859 9.91401 11.91259 0.002583 -0.009520 0.003750
1.04262 5.26613 0.46693 0.000253 0.010956 -0.004244
5.21929 10.36061 2.40452 0.007597 0.002355 0.001914
5.37407 11.62682 4.53554 -0.001280 0.001378 0.006141
2.20426 9.21224 6.18008 -0.002906 0.005187 0.000298
2.06267 7.93544 4.04983 0.005744 0.008192 0.002049
6.47821 11.56833 6.68601 0.001511 0.000882 0.003354
7.50054 0.09127 7.69042 0.004137 0.004021 0.005962
3.58982 1.72447 8.48727 0.001747 -0.000271 0.001308
2.56085 13.14677 7.48785 0.011501 -0.000427 0.002141
5.34191 6.19292 9.67077 0.005812 -0.000659 -0.000616
8.91257 3.30095 11.84090 -0.006437 0.006149 0.002312
10.28989 7.69611 0.75333 -0.000472 0.001768 0.003491
12.03647 9.43255 0.82245 -0.004678 0.004366 -0.009140
10.11507 11.48391 11.01376 0.003620 -0.007905 -0.006048
8.37171 9.73929 10.91063 0.006017 -0.007560 -0.001160
1.24295 11.84875 0.10571 0.009176 0.000434 0.000425
1.80742 12.53760 2.42539 -0.000371 -0.001412 0.007834
11.07211 13.06605 3.21677 -0.001352 0.000727 0.002202
10.51171 12.27621 0.94480 0.009223 0.004979 -0.001978
1.45616 1.83632 7.61111 0.006060 0.002204 0.006351
10.90693 12.22105 7.67408 -0.001105 0.001783 -0.001311
9.77448 1.11240 11.91002 0.010198 0.002425 0.006251
9.16330 1.88922 0.68211 0.000630 -0.000648 -0.005193
13.28646 2.68385 1.61584 -0.004616 -0.002804 0.000725
0.45232 1.85872 12.89162 0.005846 0.001262 0.005573
8.96288 4.07039 1.16190 -0.007981 0.001542 0.002488
7.04744 5.24782 2.20671 0.000959 -0.002617 0.003620
8.48746 4.13628 6.10334 0.000307 -0.001503 0.012138
10.38763 2.90116 5.04897 0.001105 0.001893 0.001105
7.24532 9.10551 7.20569 -0.001742 -0.001452 -0.003755
3.13204 6.15118 7.15576 -0.008353 -0.004925 -0.003960
1.09754 10.14113 9.28345 0.004245 0.000780 -0.003384
13.40442 12.13320 9.90174 0.004899 -0.001854 -0.000891
3.56641 0.32811 11.53227 0.009268 -0.002352 0.003280
4.73713 11.68185 11.02266 0.003849 -0.005998 -0.004139
13.20733 3.36900 11.18356 0.009301 0.004619 0.014015
11.48835 3.42923 9.38936 -0.004221 -0.005865 0.005785
1.15558 5.00860 6.92189 0.002376 -0.006266 0.000066
2.89069 4.40152 8.57593 0.004892 -0.004203 0.000681
11.81471 7.29045 3.69247 -0.002953 0.000879 -0.009514
9.71881 8.42328 8.19012 0.004290 -0.000483 -0.006116
7.79281 10.64581 2.42651 -0.002667 -0.001169 0.001742
6.36283 12.54027 1.70775 0.002980 0.005378 0.010585
7.84451 1.43164 4.98661 0.005785 0.000202 0.003481
9.28577 12.99909 5.71411 0.000965 -0.006342 -0.002760
4.00203 2.70211 3.02471 0.000932 0.004853 -0.004165
2.82981 3.45109 0.94770 -0.000706 0.006957 -0.003564
5.84730 1.54415 12.03754 -0.000969 0.000332 -0.010185
7.06909 0.86464 0.61067 -0.004957 0.005015 -0.000892
11.24444 6.63161 10.30801 -0.005678 -0.002340 -0.002926
3.72528 2.87796 12.18586 -0.004117 -0.003050 -0.001509
-----------------------------------------------------------------------------------
total drift: -0.049673 -0.053785 0.031087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4808117240 eV
energy without entropy= -1428.5297432622 energy(sigma->0) = -1428.49712224
d Force = 0.8479420E-04[ 0.250E-04, 0.145E-03] d Energy = 0.9076629E-04-0.597E-05
d Force = 0.9632124E-01[ 0.961E-01, 0.965E-01] d Ewald = 0.9632063E-01 0.607E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3022318E-03 (-0.5103891E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5111826 magnetization
free energy = -0.142848111664E+04 energy without entropy= -0.142853001120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9798937E-04 (-0.1258932E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5111876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9138
0.9138
free energy = -0.142848121463E+04 energy without entropy= -0.142853014328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.7791721E-05 (-0.3569710E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5111876 magnetization
free energy = -0.142848120684E+04 energy without entropy= -0.142853010580E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1277 2 -55.2132 3 -55.2326 4 -57.1510 5 -55.0768
6 -55.2797 7 -55.2949 8 -55.1805 9 -57.2162 10 -57.2398
11 -55.3247 12 -54.4078 13 -54.2951 14 -55.8425 15 -54.3464
16 -54.4637 17 -55.6585 18 -54.2399 19 -54.3398 20 -55.3821
21 -54.3929 22 -54.2312 23 -57.4038 24 -55.5160 25 -55.5133
26 -57.4491 27 -55.4163 28 -55.5228 29 -55.4882 30 -55.3350
31 -57.3850 32 -57.4314 33 -55.3061 34 -54.1074 35 -54.0644
36 -55.4192 37 -53.8669 38 -54.1323 39 -55.5611 40 -54.1271
41 -54.2977 42 -55.2440 43 -54.2555 44 -54.1161 45 -57.2955
46 -55.3208 47 -55.4002 48 -57.2840 49 -55.2675 50 -55.4712
51 -55.2417 52 -55.1886 53 -56.9276 54 -57.4825 55 -55.3619
56 -54.1948 57 -54.2799 58 -55.6891 59 -54.1691 60 -54.2623
61 -55.9717 62 -54.3749 63 -54.5532 64 -55.3995 65 -54.6573
66 -54.5020 67 -57.2082 68 -55.3816 69 -55.3823 70 -57.2695
71 -55.2217 72 -55.3258 73 -55.3718 74 -55.3027 75 -57.3123
76 -57.1634 77 -55.3039 78 -54.1643 79 -54.2163 80 -55.7416
81 -54.1259 82 -54.1804 83 -56.4395 84 -55.0149 85 -55.0068
86 -56.0228 87 -55.1671 88 -54.6080 89 -57.8548 90 -55.5824
91 -55.5870 92 -57.6976 93 -55.3951 94 -55.4229 95 -55.4042
96 -55.3851 97 -57.3306 98 -57.2782 99 -55.4325 100 -54.5303
101 -54.4211 102 -55.8484 103 -54.3000 104 -54.5088 105 -55.4489
106 -53.7773 107 -53.8401 108 -53.6385 109 -53.9709 110 -54.0367
111 -70.2527 112 -70.5941 113 -70.8914 114 -70.8552 115 -70.6739
116 -70.5469 117 -70.5816 118 -70.6808 119 -71.1696 120 -70.7832
121 -77.2438 122 -75.8242 123 -75.7973 124 -75.9208 125 -75.9815
126 -76.8497 127 -76.0784 128 -76.1721 129 -76.1288 130 -76.1368
131 -77.2790 132 -76.0747 133 -75.9193 134 -75.5093 135 -75.7447
136 -77.1783 137 -75.8370 138 -76.0025 139 -75.9969 140 -75.8684
141 -77.1246 142 -76.6819 143 -76.4235 144 -76.0490 145 -75.9710
146 -37.9387 147 -38.0904 148 -37.5979 149 -37.6110 150 -37.7318
151 -37.7439 152 -37.4649 153 -37.4916 154 -37.7369 155 -37.6341
156 -38.3923 157 -38.1953 158 -37.2680 159 -37.3999 160 -36.9391
161 -37.2650 162 -37.3233 163 -37.4081 164 -37.5644 165 -37.4273
166 -38.2717 167 -38.1019 168 -37.2280 169 -37.7024 170 -37.3928
171 -37.4212 172 -37.6083 173 -37.7093 174 -38.0159 175 -37.8492
176 -38.1522 177 -38.2453 178 -37.2566 179 -37.6625 180 -37.3579
181 -37.1890 182 -37.8586 183 -38.0911 184 -38.1704 185 -37.7344
186 -38.3161 187 -38.3505 188 -37.6896 189 -37.7319 190 -37.5867
191 -37.8024 192 -36.8757 193 -37.0334 194 -37.3270 195 -37.5672
196 -39.8325 197 -36.8012
E-fermi : -0.3752 XC(G=0): -7.3704 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -22.6510 2.00000
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343 -0.6989 2.04443
344 -0.6273 2.07054
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346 -0.5126 1.91063
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353 1.6283 -0.00000
354 1.6462 -0.00000
355 1.7934 -0.00000
356 1.8174 -0.00000
357 1.8684 -0.00000
358 1.9348 -0.00000
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361 2.1980 -0.00000
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364 3.0397 -0.00000
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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
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.452 -0.026 -0.312 -0.105 -0.003 -0.070
-4.359 2.233 0.286 0.049 0.240 0.067 0.002 0.045
-0.452 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035
-0.026 0.049 -0.201 1.397 0.208 -0.039 0.119 0.027
-0.312 0.240 0.248 0.208 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3820.50429 85.20881 -2993.87221 -199.82235 2256.01179 1114.81428
Hartree 5990.32533 9651.84156 6508.61868 -324.13511 1152.64613 216.20407
E(xc) -2772.69080 -2774.55400 -2772.35556 1.00395 5.78098 4.80021
Local -10804.92290-18463.25177-12207.88964 551.19210 -3337.78009 -1253.19592
n-local -1260.18044 -1258.91467 -1258.00092 -8.23568 0.00984 -5.27585
augment 137.06333 139.32879 140.79983 -0.37140 2.29669 0.27511
Kinetic 11611.00381 11705.21793 11663.93753 -17.42520 -80.71861 -72.17569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6068677 -14.8242678 -18.4631991 2.2063148 -1.7532750 5.4462191
in kB -12.8513049 -9.7165539 -12.1016884 1.4461272 -1.1491826 3.5697197
external PRESSURE = -11.5565157 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 -0.033676850 0.074235440 0.000000000 0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
-0.033676850 0.000000000 13.470739210 0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.833E+01 0.443E+01 0.606E+02 -.142E-13 -.945E-12 0.121E-12 -.838E+01 -.449E+01 -.606E+02 0.849E-02 0.984E-02 0.160E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56828 5.99150 11.83391 -0.004692 -0.004542 0.001975
0.26495 6.68826 12.46331 -0.004505 -0.010480 0.003371
0.35300 7.96248 11.88484 -0.004174 -0.007877 -0.001680
12.74292 8.07886 10.82228 -0.001206 0.004330 -0.002925
1.27693 8.90556 12.31946 -0.005269 -0.015610 -0.005544
2.08917 8.48719 13.36632 0.004991 0.002400 -0.003472
2.04792 7.20370 0.45586 0.000630 -0.002659 -0.006205
1.13904 6.25208 0.01109 0.002306 0.004678 -0.002212
2.89712 7.17177 1.67276 0.002882 -0.004389 -0.001912
3.01606 9.31660 0.73762 0.010332 -0.005706 0.002693
3.65262 9.06539 3.10425 0.006603 0.003403 0.006299
4.58407 10.09126 3.24536 0.007930 0.007619 0.001408
4.66612 10.80568 4.44139 0.000311 0.001198 0.004521
3.80985 10.47017 5.48815 -0.006286 -0.007196 0.000455
2.88239 9.42930 5.35450 -0.006475 -0.001278 0.002083
2.80294 8.72685 4.16641 -0.002768 0.004397 0.003817
4.44700 12.27072 7.00552 0.002637 0.002401 0.009820
5.83518 12.37376 7.03363 -0.000875 -0.005001 -0.003137
6.41691 0.03314 7.60482 0.001693 -0.001839 -0.000037
5.60551 1.03907 8.13091 -0.002156 0.004407 0.003598
4.21297 0.94278 8.05967 -0.001794 0.002244 0.001262
3.63837 13.29103 7.49260 -0.001119 0.004007 0.000496
7.15771 2.06368 9.82561 0.005157 -0.002891 0.005487
7.27331 3.43248 10.39776 0.002171 -0.003130 0.000362
6.31209 4.24508 9.78841 0.007565 0.001296 0.003596
5.62916 3.44853 8.74779 0.000953 0.003790 0.003669
6.10453 5.57467 10.14198 0.004840 -0.006669 -0.002362
6.97824 6.05710 11.10773 0.000416 0.006685 0.003150
7.95978 5.25239 11.69201 -0.006032 0.002352 0.000481
8.13255 3.90858 11.38131 -0.001006 0.011334 0.008897
8.81247 6.10711 12.54438 0.000388 -0.001246 -0.002966
7.16956 7.44998 11.59191 -0.005489 -0.002835 -0.004464
9.23047 8.56494 12.53040 0.001950 -0.003141 0.004741
10.26891 8.50566 0.03176 0.003542 0.008181 -0.003075
11.26055 9.47663 0.05903 -0.000043 0.007167 -0.005188
11.19459 10.52917 12.61845 -0.000457 -0.000197 -0.012884
10.15768 10.63364 11.69182 0.005257 -0.000112 -0.001599
9.17580 9.64996 11.64053 0.010130 0.001144 -0.000270
12.57856 11.97442 0.39307 0.008443 0.003353 -0.003230
0.44661 12.10752 0.80296 0.008442 -0.004401 0.000124
0.76499 12.50317 2.10759 -0.000379 -0.000116 0.007349
13.20341 12.79942 2.96535 -0.009285 0.000777 0.000700
11.86982 12.77485 2.53419 -0.001472 0.002329 0.004000
11.55133 12.34831 1.26162 0.006447 -0.003513 -0.005132
12.54424 12.31670 5.25776 -0.000634 0.006775 0.005546
12.59243 13.03326 6.53772 0.004628 0.001588 0.007415
0.17490 0.48379 6.50766 0.003392 -0.000397 -0.004475
0.66161 0.53493 5.08423 0.005493 0.002611 0.000852
0.59221 1.17445 7.64220 0.001103 -0.003255 0.010962
13.29311 0.96890 8.75742 -0.006765 -0.003182 -0.002757
12.13038 0.20381 8.73208 -0.004268 -0.001120 0.001614
11.76780 12.89135 7.64259 0.000883 -0.006571 -0.017085
11.43407 0.30813 10.02708 -0.006381 -0.000298 -0.001109
0.02200 1.49439 10.20563 -0.004386 0.001176 0.009711
11.89217 1.47553 12.18722 0.005653 0.001103 -0.000091
10.54215 1.48577 12.58595 0.007289 0.002500 0.001735
10.21117 1.93011 0.38580 -0.001707 -0.001455 -0.009383
11.18079 2.39680 1.27500 -0.014093 0.006889 -0.000806
12.52644 2.36520 0.90031 -0.009735 -0.002300 -0.005337
12.86503 1.89624 13.11347 0.002376 0.002885 0.006020
9.78085 3.38576 3.03931 -0.004754 0.002308 -0.010585
8.83153 4.03196 2.24001 -0.012268 0.007410 0.000561
7.76357 4.71300 2.83241 0.003929 -0.000198 0.003156
7.63250 4.75394 4.21928 -0.003942 0.003731 0.004992
8.57764 4.09089 5.01565 0.005671 -0.001086 -0.001356
9.63951 3.40635 4.43564 -0.002821 0.006490 -0.009139
5.39541 5.37560 5.39134 -0.001989 -0.003938 0.001070
5.11872 6.51671 6.34023 0.001969 0.008308 0.003113
6.22693 7.37236 6.32958 0.001536 0.000058 0.001402
7.17046 6.88466 5.29939 0.005085 0.002623 -0.002828
6.37207 8.45308 7.19733 -0.001314 0.009461 0.008911
5.30306 8.66094 8.05826 -0.004930 -0.009376 -0.009396
4.14970 7.87471 8.01890 -0.008653 -0.001828 -0.002310
4.02606 6.77024 7.17169 -0.000653 -0.010109 -0.009772
3.14676 8.49844 8.93076 -0.000003 -0.002329 -0.003544
5.10338 9.76043 9.03416 0.001838 0.001995 -0.011931
3.03893 10.78929 10.00669 0.003494 -0.006340 -0.005659
1.67377 10.94270 9.73869 0.004178 0.000661 0.000544
1.00392 12.11123 10.09324 0.001412 -0.009900 -0.002926
1.70746 13.19150 10.63372 -0.000754 -0.005721 -0.003760
3.03843 12.99558 11.01732 0.000704 -0.007867 -0.001431
3.69692 11.79921 10.73116 -0.004093 -0.000723 -0.002414
1.47024 3.64550 10.05491 0.009743 -0.001783 0.015822
0.07001 3.06845 10.20906 0.000326 -0.001777 -0.008743
12.54571 3.59368 9.18625 0.002942 -0.008277 0.017177
12.94498 4.30492 8.10707 0.000829 0.003846 -0.004443
0.88302 4.52957 7.86262 -0.001303 -0.004659 0.004139
1.83869 4.18550 8.75557 -0.006518 -0.001056 -0.008128
11.05760 5.86907 7.89855 -0.000604 -0.010112 -0.007424
10.85431 6.99706 6.98594 0.000493 -0.001147 0.003275
11.50073 6.71314 5.77391 0.002788 -0.008838 0.002241
12.28578 5.46791 5.95930 0.005279 -0.011614 -0.003798
11.37909 7.53958 4.66026 0.000243 0.000089 -0.001292
10.62119 8.68534 4.87656 0.000773 0.002436 -0.004576
10.09736 9.01623 6.12818 0.000327 0.003058 0.010877
10.17185 8.17947 7.22884 0.003270 -0.005513 0.002203
9.32115 10.26364 6.00493 0.001878 -0.008081 0.002569
10.09021 9.66959 3.89854 -0.002971 0.002693 0.006294
8.60724 11.69728 4.12527 -0.003022 0.000152 -0.000089
7.81301 11.58436 2.98025 -0.003209 0.004472 0.000959
7.01791 12.65466 2.57074 0.001930 0.003989 0.008185
7.02243 0.36866 3.32139 0.002023 0.007230 0.005811
7.86129 0.49472 4.43368 0.001920 0.004052 0.002452
8.65535 12.90580 4.83205 -0.000113 0.000970 -0.000717
5.57815 1.72924 1.92986 -0.003806 0.003952 -0.002115
4.38975 2.45668 2.03498 -0.000678 0.004031 0.003120
3.74934 2.86950 0.86988 -0.001664 0.001766 0.002021
4.24267 2.55138 13.08531 0.001396 -0.003216 0.003498
5.42739 1.81976 13.00502 -0.001902 -0.001378 -0.011105
6.13204 1.41499 0.68698 0.000748 0.000176 0.004373
12.02730 6.88488 10.91889 -0.004140 -0.001064 0.005716
3.39689 8.48948 1.83044 0.004938 0.002267 -0.004000
6.16542 2.15024 8.81510 0.001389 0.008294 0.003269
8.37236 7.44366 12.34190 0.000022 -0.005038 0.004326
13.37971 13.01245 4.36437 0.000521 -0.000560 0.002334
12.25487 1.05624 10.87141 0.002686 -0.000399 -0.002373
6.70623 5.63065 4.88007 -0.002314 -0.000671 0.002488
3.74560 9.66706 9.46855 -0.000827 -0.001399 -0.004318
12.02531 5.03369 7.30327 0.001453 -0.006866 -0.001187
9.29990 10.57898 4.64332 0.001346 -0.001959 -0.004791
3.76705 11.09631 6.70851 0.002345 0.001520 -0.000767
12.14395 4.86973 12.08094 -0.006707 -0.000409 -0.006778
12.50184 8.98540 10.03740 -0.005755 -0.007866 -0.006451
3.09549 6.24134 2.43902 -0.000179 0.001509 0.005553
3.32243 10.49035 0.59913 -0.001246 -0.007481 0.001595
12.22265 11.47462 12.60887 0.007230 0.007768 0.008862
7.74003 1.04880 10.16715 -0.000881 -0.002285 0.011372
4.77197 3.82359 7.95938 -0.003600 0.001868 -0.005912
9.73294 5.74684 13.26026 0.005336 0.004291 0.006922
6.45525 8.41888 11.38202 -0.004814 0.010665 -0.008479
10.92888 2.77161 2.58848 0.004068 0.000179 -0.000075
11.93592 11.28294 5.01550 0.005651 -0.000917 0.002168
1.49034 1.27188 4.58191 0.004291 -0.000724 0.011708
10.32606 13.31201 10.27670 -0.004691 0.002833 -0.001053
2.23244 3.72143 11.02531 -0.005292 0.000380 -0.014373
1.20715 1.00937 10.84214 -0.001201 0.003273 0.013225
4.69654 4.42632 5.10412 0.005130 0.002184 -0.006114
8.16408 7.44564 4.85804 -0.007178 0.001684 0.003902
2.00906 8.09620 9.14516 -0.004433 -0.004189 -0.002645
5.91494 10.60115 9.37470 -0.003416 -0.001751 -0.003434
6.19490 1.44054 3.13328 -0.008675 0.009917 -0.012916
10.50251 5.66112 8.97631 -0.003324 -0.008636 -0.010881
13.03895 4.90635 5.18301 -0.014992 0.004655 0.001666
8.76306 10.87938 6.91001 -0.003725 0.002312 0.001755
10.23310 9.68950 2.69088 -0.003509 0.006629 0.004805
1.31855 9.91361 11.91263 0.002437 -0.005177 0.001152
1.04277 5.26642 0.46699 -0.002391 0.000052 -0.001049
5.21943 10.36067 2.40470 0.009226 0.003413 0.001208
5.37419 11.62711 4.53595 -0.006733 -0.004705 0.005382
2.20412 9.21241 6.18016 -0.004143 0.003937 0.000151
2.06268 7.93550 4.04968 0.003775 0.005504 0.001363
6.47823 11.56833 6.68609 0.001462 -0.000124 0.002798
7.50066 0.09151 7.69071 0.000209 0.002355 0.004584
3.58990 1.72445 8.48733 -0.002970 0.004801 0.003829
2.56094 13.14661 7.48787 0.005374 -0.000317 0.002186
5.34208 6.19265 9.67060 0.004443 0.002723 -0.000536
8.91247 3.30137 11.84115 -0.005492 0.003061 0.002224
10.29001 7.69637 0.75340 0.000357 0.005342 0.001333
12.03655 9.43276 0.82232 -0.007731 0.005407 -0.012665
10.11510 11.48359 11.01354 0.003743 -0.004478 -0.008525
8.37174 9.73899 10.91044 0.012126 -0.007312 0.003932
1.24310 11.84886 0.10600 0.016783 -0.001927 -0.004931
1.80753 12.53764 2.42596 -0.006185 -0.002064 0.004742
11.07210 13.06605 3.21669 -0.003976 0.001316 0.003390
10.51188 12.27625 0.94445 0.007889 0.005021 -0.001659
1.45626 1.83639 7.61167 0.003663 -0.000106 0.002885
10.90699 12.22093 7.67366 -0.001575 0.003625 0.001289
9.77467 1.11238 11.91005 0.006304 -0.000252 0.000236
9.16341 1.88907 0.68164 -0.007516 -0.000786 -0.002873
13.28642 2.68381 1.61603 -0.009464 -0.004178 -0.002282
0.45233 1.85883 12.89213 0.007322 0.000654 0.003377
8.96242 4.07055 1.16205 -0.006163 0.001425 -0.007580
7.04742 5.24778 2.20670 -0.003450 0.000786 0.002358
8.48770 4.13607 6.10338 0.000057 -0.000922 0.004561
10.38764 2.90126 5.04901 -0.003403 0.005167 -0.006006
7.24520 9.10572 7.20582 -0.004268 -0.005444 -0.005565
3.13194 6.15086 7.15542 -0.003375 0.000441 -0.002639
1.09759 10.14116 9.28336 0.004483 0.001602 -0.003383
13.40468 12.13302 9.90167 0.002625 -0.000701 -0.000809
3.56667 0.32785 11.53227 0.004253 -0.005726 0.000303
4.73725 11.68172 11.02258 -0.004383 -0.004804 -0.006540
13.20783 3.36927 11.18384 0.006374 0.003307 0.013260
11.48846 3.42920 9.38931 0.000495 -0.005806 0.006373
1.15535 5.00835 6.92198 0.003608 -0.002991 -0.006664
2.89080 4.40127 8.57609 0.011692 -0.001954 -0.001414
11.81454 7.29052 3.69220 -0.002686 -0.000023 -0.007256
9.71888 8.42319 8.19020 0.001905 0.000977 -0.001275
7.79261 10.64595 2.42654 -0.002791 0.002301 0.003531
6.36282 12.54052 1.70798 0.004749 0.006153 0.013396
7.84476 1.43157 4.98672 0.005750 -0.000388 0.003148
9.28595 12.99879 5.71419 -0.002574 -0.005715 -0.007447
4.00221 2.70220 3.02460 -0.004331 0.008081 0.004724
2.82973 3.45140 0.94735 -0.001393 0.006913 -0.002618
5.84712 1.54427 12.03730 -0.002322 0.000963 -0.004976
7.06898 0.86477 0.61087 -0.003043 0.003907 -0.003739
11.24415 6.63151 10.30777 0.000662 -0.000465 0.002323
3.72503 2.87790 12.18574 -0.003059 -0.003589 -0.000877
-----------------------------------------------------------------------------------
total drift: -0.045408 -0.051829 0.033043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4812068398 eV
energy without entropy= -1428.5301058004 energy(sigma->0) = -1428.49750649
d Force = 0.3969786E-03[ 0.202E-03, 0.592E-03] d Energy = 0.3951158E-03 0.186E-05
d Force = 0.4533445E+00[ 0.453E+00, 0.454E+00] d Ewald = 0.4533455E+00-0.923E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000395 1 .order -0.000397 -0.000592 -0.000202
(g-gl).g = 0.155E-02 g.g = 0.178E-02 gl.gl = 0.338E-02
g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.186E-03
gamma = 0.45823
trial = 0.31719
opt step = 0.48089 (harmonic = 0.48089) maximal distance =0.00099087
next E = -1428.481261 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 8.6 %
volume of typ 2: 0.7 %
volume of typ 3: 1.7 %
volume of typ 4: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.697 1.454 0.093 2.244
2 0.700 1.507 0.037 2.245
3 0.700 1.499 0.037 2.235
4 0.696 1.442 0.092 2.230
5 0.699 1.492 0.033 2.223
6 0.700 1.508 0.038 2.245
7 0.700 1.507 0.038 2.244
8 0.696 1.490 0.033 2.219
9 0.698 1.444 0.091 2.232
10 0.699 1.442 0.090 2.231
11 0.682 1.491 0.047 2.220
12 0.696 1.495 0.033 2.224
13 0.692 1.510 0.032 2.234
14 0.689 1.456 0.057 2.201
15 0.695 1.510 0.032 2.238
16 0.696 1.499 0.033 2.229
17 0.688 1.460 0.055 2.203
18 0.696 1.504 0.032 2.233
19 0.696 1.495 0.032 2.223
20 0.683 1.489 0.047 2.219
21 0.697 1.503 0.033 2.233
22 0.699 1.513 0.033 2.246
23 0.698 1.445 0.091 2.234
24 0.700 1.506 0.038 2.244
25 0.700 1.511 0.038 2.249
26 0.698 1.452 0.092 2.241
27 0.696 1.492 0.033 2.221
28 0.700 1.508 0.038 2.246
29 0.701 1.511 0.038 2.250
30 0.697 1.492 0.033 2.221
31 0.698 1.448 0.091 2.237
32 0.696 1.443 0.090 2.230
33 0.683 1.480 0.046 2.208
34 0.697 1.502 0.033 2.232
35 0.697 1.508 0.033 2.239
36 0.689 1.453 0.054 2.197
37 0.698 1.507 0.032 2.237
38 0.694 1.496 0.032 2.222
39 0.689 1.451 0.055 2.195
40 0.694 1.500 0.031 2.225
41 0.694 1.488 0.032 2.215
42 0.682 1.485 0.046 2.213
43 0.699 1.501 0.033 2.233
44 0.698 1.512 0.033 2.243
45 0.700 1.455 0.092 2.247
46 0.701 1.519 0.039 2.259
47 0.698 1.497 0.037 2.232
48 0.695 1.434 0.090 2.219
49 0.694 1.491 0.033 2.218
50 0.698 1.494 0.037 2.229
51 0.703 1.518 0.039 2.261
52 0.697 1.496 0.033 2.225
53 0.696 1.458 0.093 2.247
54 0.657 1.364 0.059 2.080
55 0.680 1.471 0.045 2.196
56 0.694 1.495 0.032 2.222
57 0.693 1.506 0.032 2.231
58 0.686 1.450 0.054 2.190
59 0.695 1.500 0.032 2.227
60 0.694 1.493 0.032 2.219
61 0.686 1.446 0.055 2.187
62 0.693 1.504 0.031 2.229
63 0.697 1.487 0.033 2.216
64 0.679 1.481 0.046 2.206
65 0.696 1.492 0.033 2.220
66 0.694 1.503 0.032 2.229
67 0.695 1.431 0.090 2.216
68 0.697 1.491 0.036 2.224
69 0.700 1.507 0.038 2.245
70 0.700 1.451 0.092 2.243
71 0.696 1.493 0.033 2.222
72 0.701 1.510 0.038 2.249
73 0.698 1.504 0.037 2.239
74 0.695 1.482 0.032 2.210
75 0.695 1.436 0.089 2.220
76 0.697 1.442 0.091 2.230
77 0.680 1.476 0.045 2.202
78 0.696 1.502 0.033 2.231
79 0.694 1.510 0.033 2.236
80 0.685 1.444 0.053 2.182
81 0.695 1.501 0.032 2.227
82 0.694 1.490 0.032 2.216
83 0.703 1.435 0.076 2.214
84 0.674 1.494 0.031 2.200
85 0.696 1.478 0.031 2.205
86 0.683 1.484 0.047 2.215
87 0.702 1.480 0.033 2.216
88 0.704 1.503 0.031 2.238
89 0.700 1.444 0.090 2.234
90 0.700 1.518 0.039 2.257
91 0.698 1.506 0.037 2.241
92 0.698 1.436 0.090 2.224
93 0.695 1.488 0.033 2.215
94 0.701 1.502 0.037 2.240
95 0.703 1.514 0.038 2.255
96 0.697 1.496 0.033 2.227
97 0.698 1.450 0.091 2.240
98 0.699 1.443 0.092 2.233
99 0.682 1.493 0.047 2.222
100 0.695 1.493 0.033 2.221
101 0.692 1.505 0.032 2.228
102 0.688 1.455 0.057 2.199
103 0.698 1.511 0.032 2.241
104 0.697 1.501 0.033 2.231
105 0.688 1.453 0.055 2.196
106 0.697 1.502 0.032 2.231
107 0.696 1.487 0.033 2.216
108 0.696 1.499 0.033 2.227
109 0.696 1.492 0.033 2.221
110 0.693 1.509 0.032 2.234
111 0.973 2.267 0.027 3.267
112 0.967 2.230 0.032 3.229
113 0.967 2.236 0.032 3.235
114 0.965 2.226 0.031 3.223
115 0.966 2.232 0.032 3.230
116 0.960 2.217 0.030 3.207
117 0.964 2.231 0.031 3.227
118 0.963 2.218 0.030 3.212
119 0.966 2.228 0.031 3.225
120 0.966 2.244 0.033 3.243
121 1.244 2.932 0.022 4.198
122 1.277 2.880 0.023 4.180
123 1.276 2.877 0.023 4.176
124 1.279 2.871 0.024 4.174
125 1.278 2.875 0.024 4.177
126 1.248 2.912 0.021 4.181
127 1.282 2.869 0.025 4.175
128 1.278 2.882 0.024 4.184
129 1.280 2.877 0.024 4.181
130 1.279 2.874 0.024 4.177
131 1.244 2.921 0.021 4.187
132 1.276 2.887 0.023 4.186
133 1.280 2.869 0.024 4.173
134 1.277 2.885 0.023 4.186
135 1.278 2.867 0.022 4.167
136 1.250 2.902 0.019 4.172
137 1.281 2.870 0.025 4.176
138 1.276 2.886 0.023 4.185
139 1.276 2.879 0.023 4.178
140 1.281 2.875 0.024 4.180
141 1.248 2.926 0.022 4.196
142 1.274 2.889 0.023 4.185
143 1.281 2.869 0.024 4.174
144 1.276 2.879 0.023 4.178
145 1.280 2.880 0.024 4.184
146 0.162 0.002 0.000 0.164
147 0.162 0.002 0.000 0.164
148 0.165 0.002 0.000 0.167
149 0.164 0.002 0.000 0.166
150 0.164 0.002 0.000 0.167
151 0.165 0.002 0.000 0.167
152 0.164 0.002 0.000 0.166
153 0.164 0.002 0.000 0.166
154 0.166 0.002 0.000 0.168
155 0.165 0.002 0.000 0.167
156 0.163 0.002 0.000 0.165
157 0.161 0.002 0.000 0.164
158 0.165 0.002 0.000 0.167
159 0.165 0.002 0.000 0.167
160 0.161 0.002 0.000 0.164
161 0.163 0.002 0.000 0.166
162 0.163 0.002 0.000 0.165
163 0.163 0.002 0.000 0.166
164 0.165 0.002 0.000 0.168
165 0.164 0.002 0.000 0.166
166 0.163 0.002 0.000 0.165
167 0.161 0.002 0.000 0.163
168 0.162 0.002 0.000 0.165
169 0.165 0.002 0.000 0.167
170 0.163 0.002 0.000 0.166
171 0.164 0.002 0.000 0.166
172 0.164 0.002 0.000 0.166
173 0.164 0.002 0.000 0.166
174 0.165 0.002 0.000 0.167
175 0.164 0.002 0.000 0.166
176 0.162 0.002 0.000 0.164
177 0.164 0.002 0.000 0.166
178 0.163 0.002 0.000 0.166
179 0.167 0.002 0.000 0.169
180 0.163 0.002 0.000 0.166
181 0.164 0.002 0.000 0.166
182 0.159 0.002 0.000 0.161
183 0.163 0.002 0.000 0.166
184 0.164 0.002 0.000 0.166
185 0.162 0.002 0.000 0.164
186 0.162 0.002 0.000 0.164
187 0.162 0.002 0.000 0.164
188 0.164 0.002 0.000 0.166
189 0.164 0.002 0.000 0.166
190 0.164 0.002 0.000 0.167
191 0.165 0.002 0.000 0.168
192 0.162 0.002 0.000 0.164
193 0.165 0.002 0.000 0.168
194 0.166 0.002 0.000 0.169
195 0.165 0.002 0.000 0.168
196 0.152 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.36 257.78 6.08 390.21
total amount of memory used by VASP MPI-rank0 226640. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25709. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 81844. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2134.026
User time (sec): 1623.975
System time (sec): 510.052
Elapsed time (sec): 2143.645
Maximum memory used (kb): 600360.
Average memory used (kb): N/A
Minor page faults: 633861
Major page faults: 0
Voluntary context switches: 35872