./Stage_1/0.005_-e5 OUTCAR.out output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 19:38:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
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_pyromel
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= 445
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_pyromel
POSCAR = MT amorphous(poly(oxydiphenylene_pyromel
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.97 21.97 21.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.415E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 692.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.41 83.73
Fermi-wavevector in a.u.,A,eV,Ry = 1.074945 2.031352 15.721631 1.155507
Thomas-Fermi vector in A = 2.210788
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 99
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 689752. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25709. kBytes
fftplans : 94700. kBytes
grid : 213561. kBytes
one-center: 605. kBytes
wavefun : 325177. 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 1783 (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 : 890
total energy-change (2. order) : 0.3954751E+04 (-0.2900234E+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 = -6718.92835171
-Hartree energ DENC = -20336.96395776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.49130874
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.04848892
eigenvalues EBANDS = -2512.43610226
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3954.75102628 eV
energy without entropy = 3954.70253736 energy(sigma->0) = 3954.73486331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.5003027E+04 (-0.4818872E+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 = -6718.92835171
-Hartree energ DENC = -20336.96395776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.49130874
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03048863
eigenvalues EBANDS = -7515.44492858
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1048.27580033 eV
energy without entropy = -1048.30628896 energy(sigma->0) = -1048.28596321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4781128E+03 (-0.4729827E+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 = -6718.92835171
-Hartree energ DENC = -20336.96395776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.49130874
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06354135
eigenvalues EBANDS = -7993.59076984
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1526.38858887 eV
energy without entropy = -1526.45213022 energy(sigma->0) = -1526.40976932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.1234897E+02 (-0.1229266E+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 = -6718.92835171
-Hartree energ DENC = -20336.96395776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.49130874
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06401631
eigenvalues EBANDS = -8005.94021877
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.73756283 eV
energy without entropy = -1538.80157914 energy(sigma->0) = -1538.75890160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1124
total energy-change (2. order) :-0.4084155E+00 (-0.4079191E+00)
number of electron 692.0000044 magnetization
augmentation part 33.0614696 magnetization
Broyden mixing:
rms(total) = 0.62743E+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 = -6718.92835171
-Hartree energ DENC = -20336.96395776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.49130874
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06403026
eigenvalues EBANDS = -8006.34864826
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1539.14597838 eV
energy without entropy = -1539.21000863 energy(sigma->0) = -1539.16732180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.9081540E+02 (-0.1748028E+02)
number of electron 692.0000049 magnetization
augmentation part 29.8639419 magnetization
Broyden mixing:
rms(total) = 0.34170E+01 rms(broyden)= 0.34154E+01
rms(prec ) = 0.37911E+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 = -6718.92835171
-Hartree energ DENC = -21286.54817482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2515.62749320
PAW double counting = 36252.01052205 -36386.42753271
entropy T*S EENTRO = 0.05577722
eigenvalues EBANDS = -7008.63284224
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.33057736 eV
energy without entropy = -1448.38635458 energy(sigma->0) = -1448.34916977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1802155E+02 (-0.4875354E+01)
number of electron 692.0000045 magnetization
augmentation part 29.9786596 magnetization
Broyden mixing:
rms(total) = 0.15954E+01 rms(broyden)= 0.15950E+01
rms(prec ) = 0.17144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
0.9733 2.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -21820.74970686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2546.01615472
PAW double counting = 50594.46131231 -50732.40683369
entropy T*S EENTRO = 0.05330731
eigenvalues EBANDS = -6483.26744368
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.30902995 eV
energy without entropy = -1430.36233726 energy(sigma->0) = -1430.32679905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1798338E+01 (-0.1060415E+01)
number of electron 692.0000043 magnetization
augmentation part 29.6246879 magnetization
Broyden mixing:
rms(total) = 0.58308E+00 rms(broyden)= 0.58278E+00
rms(prec ) = 0.62942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
2.3693 0.9595 1.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22098.14408754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.93033378
PAW double counting = 61542.26207130 -61682.47729691
entropy T*S EENTRO = 0.05132698
eigenvalues EBANDS = -6219.71721935
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.51069181 eV
energy without entropy = -1428.56201879 energy(sigma->0) = -1428.52780081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.5038155E-01 (-0.1329248E+00)
number of electron 692.0000043 magnetization
augmentation part 29.4151332 magnetization
Broyden mixing:
rms(total) = 0.19844E+00 rms(broyden)= 0.19814E+00
rms(prec ) = 0.23449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.3652 1.6910 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22141.93652933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.36207174
PAW double counting = 65318.60546097 -65458.21361951
entropy T*S EENTRO = 0.05611659
eigenvalues EBANDS = -6179.91799067
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46031027 eV
energy without entropy = -1428.51642686 energy(sigma->0) = -1428.47901580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.3293965E-02 (-0.3492302E-01)
number of electron 692.0000043 magnetization
augmentation part 29.5078766 magnetization
Broyden mixing:
rms(total) = 0.71914E-01 rms(broyden)= 0.71770E-01
rms(prec ) = 0.99732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
2.3125 1.7516 0.9068 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22137.67918309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.95839091
PAW double counting = 65855.87099348 -65994.86180854
entropy T*S EENTRO = 0.05164762
eigenvalues EBANDS = -6184.38123662
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.45701630 eV
energy without entropy = -1428.50866392 energy(sigma->0) = -1428.47423217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.6619983E-02 (-0.8798157E-02)
number of electron 692.0000044 magnetization
augmentation part 29.5328146 magnetization
Broyden mixing:
rms(total) = 0.40553E-01 rms(broyden)= 0.40468E-01
rms(prec ) = 0.63827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
2.2681 1.8263 1.2045 0.9081 0.9081 0.7823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22141.10334668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.99912978
PAW double counting = 65860.28645117 -65999.19078739
entropy T*S EENTRO = 0.05317570
eigenvalues EBANDS = -6181.09243881
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46363628 eV
energy without entropy = -1428.51681198 energy(sigma->0) = -1428.48136152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1003412E-02 (-0.1181216E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5214435 magnetization
Broyden mixing:
rms(total) = 0.23352E-01 rms(broyden)= 0.23329E-01
rms(prec ) = 0.40562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
2.2843 2.2843 1.2513 1.2513 0.9515 0.9515 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22147.20978459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.24981520
PAW double counting = 65839.33514487 -65978.22916212
entropy T*S EENTRO = 0.05158751
eigenvalues EBANDS = -6175.24642050
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46463970 eV
energy without entropy = -1428.51622721 energy(sigma->0) = -1428.48183553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.7813408E-03 (-0.6441803E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5184600 magnetization
Broyden mixing:
rms(total) = 0.11199E-01 rms(broyden)= 0.11186E-01
rms(prec ) = 0.20784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
2.5268 2.5268 1.5258 0.9704 0.9704 1.0853 1.0853 0.6398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22154.31330272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.50522619
PAW double counting = 65829.87709743 -65968.71954378
entropy T*S EENTRO = 0.05152544
eigenvalues EBANDS = -6168.44904085
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46385836 eV
energy without entropy = -1428.51538379 energy(sigma->0) = -1428.48103350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1629271E-02 (-0.3322938E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5172995 magnetization
Broyden mixing:
rms(total) = 0.67786E-02 rms(broyden)= 0.67693E-02
rms(prec ) = 0.10774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
2.9455 2.5527 1.6097 1.1988 1.1988 0.9749 0.9749 0.9808 0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22158.47373236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.65156099
PAW double counting = 65800.97142667 -65939.80859154
entropy T*S EENTRO = 0.05094731
eigenvalues EBANDS = -6164.43802008
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46222908 eV
energy without entropy = -1428.51317639 energy(sigma->0) = -1428.47921152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.5369143E-03 (-0.1408145E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5173749 magnetization
Broyden mixing:
rms(total) = 0.41089E-02 rms(broyden)= 0.41017E-02
rms(prec ) = 0.62968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
3.4082 2.4303 1.7803 1.3581 1.0280 1.0280 1.0474 0.9648 0.9648 0.6406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22159.53452046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.67827036
PAW double counting = 65777.39137140 -65916.23036972
entropy T*S EENTRO = 0.05055266
eigenvalues EBANDS = -6163.40117635
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46169217 eV
energy without entropy = -1428.51224483 energy(sigma->0) = -1428.47854306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1720881E-03 (-0.2294259E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5165676 magnetization
Broyden mixing:
rms(total) = 0.24909E-02 rms(broyden)= 0.24885E-02
rms(prec ) = 0.40580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
3.7222 2.3577 2.1043 1.4349 1.1113 1.1113 0.9915 0.9915 0.9584 0.9584
0.6411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22160.08958909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.69515615
PAW double counting = 65775.74162205 -65914.58193674
entropy T*S EENTRO = 0.05034941
eigenvalues EBANDS = -6162.86130181
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46152008 eV
energy without entropy = -1428.51186949 energy(sigma->0) = -1428.47830322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.7703445E-04 (-0.3742675E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5164744 magnetization
Broyden mixing:
rms(total) = 0.12722E-02 rms(broyden)= 0.12706E-02
rms(prec ) = 0.24884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
4.0805 2.4905 2.4905 1.5135 1.5135 0.9721 0.9721 0.6417 0.9460 0.9460
1.0134 1.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22160.12784252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.68875926
PAW double counting = 65774.47019406 -65913.31135977
entropy T*S EENTRO = 0.05000530
eigenvalues EBANDS = -6162.81537932
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46144305 eV
energy without entropy = -1428.51144834 energy(sigma->0) = -1428.47811148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.3745377E-04 (-0.2481775E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5165455 magnetization
Broyden mixing:
rms(total) = 0.76957E-03 rms(broyden)= 0.76806E-03
rms(prec ) = 0.16231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
4.5505 2.7956 2.4383 1.7625 1.4179 1.1475 1.1475 0.6420 0.9639 0.9639
0.9607 0.9607 0.9669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22160.05177172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.67846683
PAW double counting = 65774.90163104 -65913.74248657
entropy T*S EENTRO = 0.04965812
eigenvalues EBANDS = -6162.88108324
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46140559 eV
energy without entropy = -1428.51106371 energy(sigma->0) = -1428.47795830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1738924E-04 (-0.3919209E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5168168 magnetization
Broyden mixing:
rms(total) = 0.60141E-03 rms(broyden)= 0.59973E-03
rms(prec ) = 0.11865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
4.6700 2.9337 2.4639 1.7910 1.3879 1.1986 1.1986 0.6419 0.9771 0.9771
0.9580 0.9580 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22159.92956900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.67000503
PAW double counting = 65775.79357006 -65914.63375585
entropy T*S EENTRO = 0.04930111
eigenvalues EBANDS = -6162.99511950
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46138820 eV
energy without entropy = -1428.51068932 energy(sigma->0) = -1428.47782191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.7545925E-05 (-0.2345698E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5168168 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6718.92835171
-Hartree energ DENC = -22159.94103581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.67094796
PAW double counting = 65777.52438039 -65916.36496527
entropy T*S EENTRO = 0.04907502
eigenvalues EBANDS = -6162.98396289
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46138066 eV
energy without entropy = -1428.51045568 energy(sigma->0) = -1428.47773900
--------------------------------------------------------------------------------------------------------
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 -55.0701
6 -55.2732 7 -55.2885 8 -55.1730 9 -57.2110 10 -57.2345
11 -55.3208 12 -54.4075 13 -54.2903 14 -55.8392 15 -54.3465
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 -57.3831 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 -57.2971
46 -55.3204 47 -55.4001 48 -57.2816 49 -55.2669 50 -55.4716
51 -55.2393 52 -55.1888 53 -56.9233 54 -57.4824 55 -55.3555
56 -54.1885 57 -54.2773 58 -55.6812 59 -54.1598 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 -55.3041 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 -55.4353 100 -54.5303
101 -54.4203 102 -55.8500 103 -54.3012 104 -54.5057 105 -55.4614
106 -53.7845 107 -53.8449 108 -53.6462 109 -53.9781 110 -54.0423
111 -70.2531 112 -70.5887 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 -77.2363 122 -75.8198 123 -75.8021 124 -75.9218 125 -75.9766
126 -76.8556 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 -75.8761
141 -77.1378 142 -76.6745 143 -76.4242 144 -76.0486 145 -75.9809
146 -37.9384 147 -38.0880 148 -37.5781 149 -37.6031 150 -37.7130
151 -37.7390 152 -37.4553 153 -37.4882 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 -37.6986 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 -37.2044 182 -37.8409 183 -38.0780 184 -38.1539 185 -37.7248
186 -38.3096 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 : -0.3777 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 -22.6392 2.00000
4 -22.6313 2.00000
5 -22.5843 2.00000
6 -22.5801 2.00000
7 -22.5715 2.00000
8 -22.5099 2.00000
9 -22.4168 2.00000
10 -22.4141 2.00000
11 -22.3776 2.00000
12 -22.3697 2.00000
13 -22.3286 2.00000
14 -22.2882 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 -19.7172 2.00000
32 -19.7038 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 -14.1928 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
83 -12.8806 2.00000
84 -12.7670 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 5994.52378 9657.77273 6507.57005 -321.46724 1150.08492 216.38424
E(xc) -2772.86978 -2774.73166 -2772.54513 0.99385 5.77404 4.78139
Local -10815.11115-18475.85165-12203.56126 545.78764 -3330.97358 -1262.14750
n-local -1260.53091 -1259.11446 -1258.33436 -8.23262 0.04257 -6.11666
augment 137.03907 139.30298 140.79004 -0.36105 2.30541 0.30023
Kinetic 11612.33687 11705.83355 11665.55726 -16.74967 -80.59566 -66.69708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1547746 -14.4111543 -17.6550700 2.8063996 -1.9581150 13.1114033
in kB -11.8995318 -9.4457790 -11.5720008 1.8394523 -1.2834448 8.5938583
external PRESSURE = -10.9724372 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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-.561E+02 0.200E+01 0.157E+02 0.604E+02 -.334E+01 -.193E+02 -.430E+01 0.136E+01 0.368E+01 0.139E-02 -.101E-02 -.651E-03
-.712E+02 -.904E+01 -.119E+02 0.769E+02 0.924E+01 0.136E+02 -.563E+01 -.191E+00 -.166E+01 0.140E-02 -.141E-02 0.653E-03
0.454E+02 -.283E+02 -.232E+02 -.496E+02 0.298E+02 0.267E+02 0.429E+01 -.154E+01 -.355E+01 0.757E-06 -.240E-03 0.403E-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 -.164E-03 -.241E-03 -.133E-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 -.435E-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 -.177E-04 -.250E-03 0.212E-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 -.251E-03 0.169E-03 -.701E-03
0.653E+02 0.124E+02 -.871E+01 -.708E+02 -.127E+02 0.102E+02 0.554E+01 0.232E+00 -.157E+01 -.532E-04 0.218E-03 -.297E-03
-.622E+02 -.323E+02 -.495E+02 0.664E+02 0.340E+02 0.534E+02 -.406E+01 -.169E+01 -.386E+01 0.436E-03 0.696E-03 -.104E-03
-.709E+02 -.839E+01 -.315E+02 0.766E+02 0.817E+01 0.301E+02 -.574E+01 0.232E+00 0.136E+01 0.498E-03 0.122E-03 -.832E-03
0.113E+02 -.729E+01 0.421E+02 -.106E+02 0.760E+01 -.480E+02 -.779E+00 -.304E+00 0.587E+01 0.636E-06 0.494E-03 -.287E-03
0.483E+02 -.340E+02 0.472E+02 -.522E+02 0.369E+02 -.506E+02 0.386E+01 -.285E+01 0.333E+01 -.792E-03 0.979E-03 0.269E-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 0.259E-03 0.475E-03
-.373E+02 0.289E+02 -.382E+02 0.413E+02 -.316E+02 0.415E+02 -.400E+01 0.269E+01 -.321E+01 0.475E-04 0.114E-03 0.416E-03
-.402E+02 -.252E+02 -.955E+01 0.449E+02 0.288E+02 0.964E+01 -.473E+01 -.360E+01 -.767E-01 -.160E-02 0.390E-03 -.293E-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 0.229E-03 0.105E-02 -.410E-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 0.132E-02 0.287E-04 -.247E-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 -.280E-03
-.456E+02 -.331E+02 -.475E+02 0.485E+02 0.374E+02 0.503E+02 -.282E+01 -.429E+01 -.280E+01 -.364E-03 -.111E-02 -.139E-02
-.680E+02 -.688E+01 -.521E+02 0.739E+02 0.621E+01 0.537E+02 -.578E+01 0.668E+00 -.154E+01 -.841E-03 -.421E-03 -.105E-02
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 0.522E-03 -.285E-03
0.733E+02 0.117E+02 -.324E-01 -.789E+02 -.125E+02 0.114E+01 0.571E+01 0.805E+00 -.114E+01 0.287E-03 0.200E-03 0.166E-03
-.340E+02 -.270E+02 0.651E+02 0.355E+02 0.294E+02 -.702E+02 -.154E+01 -.247E+01 0.513E+01 0.795E-03 0.715E-03 -.590E-04
-.413E+02 -.186E+02 0.139E+02 0.470E+02 0.197E+02 -.148E+02 -.574E+01 -.111E+01 0.998E+00 0.371E-03 0.294E-03 -.306E-03
-.409E+02 0.215E+02 0.633E+02 0.432E+02 -.228E+02 -.685E+02 -.234E+01 0.134E+01 0.522E+01 0.867E-03 0.100E-03 -.948E-04
0.243E+02 -.179E+02 -.568E+02 -.267E+02 0.192E+02 0.620E+02 0.241E+01 -.137E+01 -.519E+01 -.358E-03 0.159E-03 0.840E-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 -.768E-03 0.548E-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 0.425E-03
0.758E-02 -.463E+02 -.373E+02 -.119E+00 0.513E+02 0.402E+02 0.122E+00 -.507E+01 -.295E+01 -.889E-03 -.343E-03 0.972E-03
-.276E+02 -.339E+02 -.468E+02 0.310E+02 0.344E+02 0.517E+02 -.336E+01 -.504E+00 -.481E+01 -.757E-03 -.327E-03 0.727E-03
0.381E+02 -.158E+02 -.446E+02 -.401E+02 0.171E+02 0.498E+02 0.210E+01 -.135E+01 -.531E+01 -.265E-03 0.496E-03 0.995E-03
0.440E+02 -.293E+02 -.180E+02 -.488E+02 0.323E+02 0.185E+02 0.484E+01 -.308E+01 -.446E+00 -.404E-03 0.109E-02 0.103E-03
-.145E+02 0.258E+02 0.248E+02 0.167E+02 -.273E+02 -.298E+02 -.222E+01 0.150E+01 0.504E+01 -.223E-03 -.489E-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 -.181E-03 -.389E-03 -.324E-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 0.101E-02 0.243E-03 0.421E-03
0.920E+01 -.183E+02 0.178E+02 -.122E+02 0.202E+02 -.228E+02 0.291E+01 -.185E+01 0.489E+01 -.444E-03 0.694E-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 0.125E-01 -.151E-01 -.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57122 5.99172 11.83569 -0.008914 -0.027774 0.005134
0.26569 6.68924 12.46428 -0.015986 0.019115 -0.033518
0.35478 7.96368 11.88608 -0.010646 -0.038619 0.011643
12.74754 8.08002 10.82464 -0.010340 -0.032841 0.018158
1.27678 8.90636 12.32159 -0.034665 0.057033 -0.076441
2.08586 8.48970 13.36764 0.038273 -0.050966 0.029242
2.04432 7.20559 0.45582 0.019998 0.024241 -0.014020
1.13758 6.25386 0.01034 0.037387 -0.050813 0.055671
2.89348 7.17247 1.66954 0.020998 0.031884 0.002571
3.01307 9.31821 0.73630 0.028906 -0.003426 0.018133
3.65204 9.06626 3.10086 -0.053083 -0.031420 0.091694
4.58499 10.09098 3.23997 0.019425 0.013699 -0.012787
4.66637 10.80284 4.43749 -0.061067 0.000148 0.109398
3.80948 10.46801 5.48835 0.062526 0.036814 -0.070017
2.88142 9.42778 5.35698 -0.021030 0.000745 0.024106
2.80272 8.72766 4.16778 0.056839 0.014470 -0.099576
4.44789 12.27002 7.00534 -0.047989 0.029422 0.022224
5.83591 12.37210 7.03268 -0.005856 -0.030940 -0.016417
6.41633 0.03126 7.60385 -0.015689 0.072394 0.038253
5.60500 1.03882 8.13220 0.023735 -0.041495 -0.032089
4.21238 0.94367 8.06025 0.005533 0.038761 0.021093
3.63925 13.29235 7.49296 0.010414 -0.072857 -0.035655
7.15693 2.06214 9.82375 0.006833 0.036820 0.014733
7.27311 3.43137 10.39597 0.000173 -0.038173 -0.005291
6.31363 4.24488 9.78996 -0.028080 0.039204 -0.010121
5.63090 3.44870 8.75120 0.066107 -0.029575 0.061909
6.10718 5.57501 10.14453 -0.058953 -0.066882 -0.077445
6.97890 6.05770 11.10791 -0.008084 0.029131 0.009013
7.95836 5.25171 11.68888 0.026996 -0.027943 0.022698
8.13021 3.90776 11.37733 0.053891 0.055635 0.074698
8.80951 6.10533 12.54074 -0.065054 0.031520 -0.058279
7.17001 7.45025 11.59269 -0.001715 -0.019016 -0.005393
9.23002 8.56329 12.53161 -0.048819 0.014943 -0.061267
10.26607 8.50360 0.03070 0.086707 0.014677 0.068723
11.25659 9.47612 0.05697 -0.009672 0.005413 -0.018448
11.19387 10.53096 12.61904 0.066324 -0.027487 0.047994
10.15939 10.63594 11.69497 -0.081009 -0.011642 -0.068414
9.17886 9.65086 11.64515 0.011589 -0.003470 -0.001017
12.57976 11.97290 0.39314 -0.106577 0.041256 0.050618
0.44759 12.10538 0.79839 0.056923 -0.002629 -0.020281
0.76285 12.50278 2.10184 -0.068361 0.032805 0.118640
13.20075 12.80132 2.96310 0.115640 -0.025856 -0.027369
11.86757 12.77595 2.53691 -0.056216 0.016230 0.027696
11.55173 12.34797 1.26545 0.073413 -0.039473 -0.113965
12.54422 12.31818 5.25921 0.004099 0.022549 -0.021296
12.59423 13.03244 6.53932 -0.045010 0.003540 0.034495
0.17685 0.48253 6.50507 -0.012996 0.001815 -0.024871
0.66214 0.53567 5.07863 0.053068 0.046841 -0.001222
0.59318 1.17343 7.63799 -0.026321 0.012088 0.127097
13.29388 0.96688 8.75597 0.011849 0.025662 -0.041518
12.13081 0.20221 8.73467 -0.023880 0.008366 0.012894
11.76786 12.89053 7.64662 0.046801 -0.024445 -0.140999
11.43359 0.30716 10.03160 -0.040841 -0.025107 -0.043149
0.02177 1.49322 10.20306 -0.017787 0.042804 0.026849
11.89388 1.47421 12.18808 -0.099390 -0.017635 -0.044049
10.54345 1.48703 12.58957 0.044698 0.017466 0.026883
10.20967 1.93089 0.38981 -0.058556 -0.051176 -0.116949
11.17942 2.39532 1.27471 0.102362 0.037457 0.040824
12.52510 2.36335 0.89589 -0.052786 -0.012648 -0.020924
12.86687 1.89424 13.10938 0.041238 0.045450 0.109087
9.78057 3.38493 3.03917 0.078060 -0.048408 0.028866
8.83483 4.02927 2.23906 -0.126366 0.087126 -0.013661
7.76622 4.71052 2.83366 0.049616 -0.030237 -0.002265
7.63336 4.75248 4.22065 -0.057839 0.046973 -0.067808
8.57547 4.09171 5.01741 0.113119 -0.074947 0.017779
9.63790 3.40667 4.43534 -0.063279 0.042435 -0.004907
5.39622 5.37812 5.39247 0.011721 0.020445 0.018002
5.11915 6.51901 6.34143 -0.039287 -0.010289 0.018297
6.22895 7.37251 6.32893 0.013293 -0.001148 -0.021324
7.17413 6.88410 5.29724 0.042534 0.053390 -0.019752
6.37430 8.45202 7.19634 -0.088627 0.037703 0.084218
5.30302 8.65973 8.05883 0.048275 0.007588 -0.027256
4.14906 7.87473 8.02264 -0.013635 0.005285 -0.009874
4.02486 6.77173 7.17520 0.082041 -0.043016 -0.085253
3.14479 8.49953 8.93453 -0.036083 -0.018274 -0.003034
5.10320 9.75901 9.03490 -0.027105 -0.028236 -0.028271
3.03783 10.79000 10.00944 0.033060 -0.044552 -0.034563
1.67466 10.94407 9.74138 -0.054075 0.030061 -0.005393
1.00443 12.11321 10.09459 -0.003792 -0.068122 -0.028842
1.70663 13.19317 10.63302 -0.022326 0.033089 -0.000928
3.03564 12.99659 11.01685 0.052594 -0.033139 0.006174
3.69403 11.79972 10.73192 0.002639 0.044665 0.015562
1.46665 3.64634 10.05273 -0.070645 -0.007428 -0.122363
0.06674 3.06793 10.20709 0.015180 -0.004394 0.051349
12.54439 3.59421 9.18742 -0.020268 0.038173 -0.085622
12.94583 4.30784 8.10814 -0.002162 -0.063646 0.057651
0.88484 4.53238 7.86177 -0.085750 0.029208 -0.089188
1.83797 4.18867 8.75311 0.089926 -0.048133 0.083243
11.05782 5.87173 7.90139 -0.036701 -0.046496 0.073142
10.85311 6.99731 6.98641 0.033014 -0.008926 -0.050527
11.50176 6.71160 5.77276 -0.034666 0.018173 0.064738
12.28922 5.46765 5.95882 0.039411 -0.044495 -0.038880
11.38059 7.53730 4.65833 -0.012822 0.033838 -0.008090
10.62164 8.68396 4.87529 -0.012504 -0.008929 0.074986
10.09563 9.01624 6.12838 0.040447 -0.021433 -0.043555
10.17030 8.18026 7.22977 0.003684 -0.020100 0.012329
9.32003 10.26439 6.00551 -0.033347 0.034126 0.049667
10.09115 9.66725 3.89778 -0.017025 0.028652 -0.022558
8.60616 11.69579 4.12454 0.046633 0.028435 0.063972
7.81458 11.58330 2.98128 -0.044630 -0.019576 -0.071609
7.02044 12.65368 2.57255 -0.009464 0.039326 0.014923
7.02160 0.36929 3.32076 -0.038179 -0.013170 -0.062375
7.85852 0.49539 4.43072 0.046619 0.014236 0.069571
8.65179 12.90631 4.82801 0.004897 -0.030805 -0.007109
5.57776 1.72968 1.92979 0.006371 -0.006431 -0.067560
4.38871 2.45713 2.03788 0.041780 -0.025965 0.058762
3.75034 2.86837 0.87390 -0.013996 0.009519 -0.143473
4.24588 2.55007 13.08757 -0.009828 0.004925 0.083149
5.43070 1.81814 13.00415 -0.055804 0.031294 -0.080964
6.13318 1.41462 0.68501 0.016240 -0.013918 0.134782
12.03410 6.88479 10.92103 -0.024612 0.021290 -0.012535
3.39343 8.49087 1.82733 0.023478 -0.015897 0.068297
6.16433 2.14906 8.81760 -0.007181 0.008896 -0.029223
8.37151 7.44252 12.34063 0.016363 0.025962 0.009447
13.37790 13.01549 4.36130 0.001227 -0.033334 0.057100
12.25547 1.05335 10.87252 0.017942 0.030391 -0.000663
6.70775 5.63168 4.87972 -0.019821 -0.013972 -0.002123
3.74429 9.66691 9.47184 0.029141 -0.003716 -0.018196
12.02852 5.03683 7.30582 -0.049570 0.026820 -0.040410
9.29904 10.57769 4.64291 0.013208 0.006539 0.006659
3.76707 11.09560 6.70872 0.016339 0.013307 -0.017626
12.14533 4.86999 12.08263 0.004008 0.020758 -0.007276
12.50570 8.98681 10.04166 -0.030854 0.034576 -0.055227
3.09303 6.24040 2.43249 0.019278 -0.024332 0.054400
3.32151 10.49137 0.59674 -0.004242 0.001643 -0.001631
12.22363 11.47539 12.60971 -0.038854 -0.032861 -0.002058
7.73956 1.04743 10.16231 0.046376 -0.053900 0.050578
4.77676 3.82513 7.96431 -0.160210 0.055225 -0.150006
9.72673 5.74385 13.25563 0.177829 -0.048080 0.140531
6.45650 8.41950 11.38538 -0.048715 0.047817 -0.031303
10.92934 2.76965 2.58837 0.000713 0.017269 0.038186
11.93495 11.28494 5.01975 -0.002306 -0.032058 -0.033782
1.49144 1.27271 4.57344 -0.080741 -0.068236 0.082408
10.32426 13.31370 10.28535 0.065140 0.013101 -0.057243
2.22614 3.71984 11.02127 0.142444 0.015720 0.163051
1.20637 1.01203 10.83755 0.053944 -0.027873 0.045505
4.69780 4.42900 5.10665 -0.024077 -0.044114 -0.025131
8.16981 7.44277 4.85310 -0.121755 -0.038847 0.069830
2.00501 8.09953 9.14827 0.076062 0.000915 -0.028141
5.91581 10.59784 9.37372 0.028040 0.061754 0.032754
6.19319 1.44082 3.13156 0.031394 -0.026905 0.029859
10.50108 5.66549 8.98134 0.093203 0.004706 -0.177255
13.04347 4.90575 5.18060 -0.123410 0.073983 0.131669
8.76180 10.88226 6.91180 0.066652 -0.073977 -0.113216
10.23538 9.68591 2.68961 -0.021618 0.022494 0.061811
1.31995 9.91420 11.91434 -0.004750 -0.006468 -0.002887
1.04094 5.26729 0.46391 0.005288 -0.001685 0.009856
5.22286 10.36221 2.39836 -0.050847 -0.023332 0.067532
5.37338 11.62480 4.53091 0.002940 0.005453 0.019240
2.20131 9.21018 6.18428 0.051824 0.019796 -0.064681
2.06299 7.93630 4.05379 -0.009465 -0.013862 -0.022110
6.48019 11.56630 6.68481 -0.024098 0.027785 0.013111
7.49996 0.08814 7.68740 0.012415 0.015823 0.015951
3.58742 1.72597 8.48751 0.028896 -0.026123 -0.011184
2.56193 13.14921 7.48850 -0.003714 -0.011399 -0.003931
5.34533 6.19317 9.67571 -0.035279 0.020910 -0.032633
8.90822 3.29966 11.83536 0.041323 -0.015672 0.035638
10.28704 7.69383 0.75189 0.015391 0.010489 0.006285
12.03048 9.43125 0.81802 0.067826 -0.000754 0.063582
10.11653 11.48547 11.01648 -0.008656 -0.002833 -0.015577
8.37716 9.74076 10.91719 -0.068035 0.001257 -0.070942
1.24643 11.84666 0.09959 -0.058701 0.020159 0.059010
1.80418 12.53622 2.41818 0.047551 0.008884 0.041194
11.06830 13.06755 3.22191 0.064794 -0.022227 -0.061744
10.51295 12.27780 0.95112 -0.036956 -0.011177 -0.040827
1.45674 1.83592 7.60486 0.000339 0.006004 0.021462
10.90486 12.22248 7.67999 0.013316 0.000865 -0.019894
9.77856 1.11517 11.91440 -0.064075 -0.033073 -0.055641
9.16152 1.89178 0.68909 0.029116 -0.012897 -0.040229
13.28194 2.68215 1.61017 0.069022 0.026568 0.064911
0.45426 1.85706 12.88470 -0.018675 0.007797 0.035032
8.96846 4.06760 1.16075 -0.025696 0.012559 0.015372
7.05065 5.24572 2.21108 -0.041816 0.030416 -0.047778
8.48323 4.13961 6.10534 0.021373 -0.015982 -0.012322
10.38517 2.90203 5.04592 0.047551 -0.028848 0.047671
7.24816 9.10298 7.20237 -0.005258 0.014206 0.012969
3.13018 6.15360 7.15951 -0.002436 -0.012092 -0.012248
1.10101 10.14305 9.28518 -0.033038 -0.025350 -0.017559
13.40636 12.13555 9.90343 -0.036925 -0.009378 -0.012919
3.56278 0.32800 11.53114 0.036567 0.029452 0.021777
4.73311 11.68150 11.02121 0.054041 0.001666 0.019258
13.20121 3.36674 11.18350 0.046268 -0.004388 -0.034889
11.48687 3.42694 9.39297 0.030904 0.019920 -0.026048
1.16161 5.01049 6.92024 -0.042308 -0.020939 0.032190
2.89112 4.40481 8.57228 -0.025721 -0.021997 0.026216
11.81860 7.28843 3.68931 -0.031669 0.016159 0.047552
9.71658 8.42553 8.19232 0.028567 -0.018108 -0.049612
7.79566 10.64479 2.42796 -0.015061 0.002943 -0.008728
6.36702 12.53901 1.71211 -0.051115 -0.004489 -0.067586
7.84218 1.43119 4.98492 0.010281 0.008863 0.010332
9.28045 13.00112 5.70777 0.057436 -0.001311 0.077510
3.99718 2.70374 3.02764 0.039634 -0.019381 -0.041488
2.82971 3.44900 0.95301 0.007625 0.005062 -0.027607
5.85183 1.54119 12.03524 -0.039480 0.025933 0.048701
7.06988 0.86388 0.60556 -0.009752 0.006198 0.029565
11.25098 6.63279 10.31386 -0.080008 -0.019537 -0.066194
3.73018 2.87672 12.18946 -0.049892 0.022530 -0.057241
-----------------------------------------------------------------------------------
total drift: -0.051465 -0.049087 0.039123
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4613806587 eV
energy without entropy= -1428.5104556832 energy(sigma->0) = -1428.47773900
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.1064344E+00 (-0.1056433E+01)
number of electron 692.0000053 magnetization
augmentation part 29.5123761 magnetization
free energy = -0.142835495382E+04 energy without entropy= -0.142840523728E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.2594624E-01 (-0.3724910E-01)
number of electron 692.0000053 magnetization
augmentation part 29.5140556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9547
0.9547
free energy = -0.142838090006E+04 energy without entropy= -0.142842973938E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.4795250E-02 (-0.1450419E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5130188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
1.0566 1.6112
free energy = -0.142837610481E+04 energy without entropy= -0.142842591746E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1444133E-02 (-0.6480231E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5120997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
2.1024 0.9786 0.8061
free energy = -0.142837466068E+04 energy without entropy= -0.142842401160E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.8205243E-04 (-0.1656833E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5127333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
2.3818 1.1019 1.1019 0.6478
free energy = -0.142837457863E+04 energy without entropy= -0.142842447900E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.5287569E-05 (-0.3416970E-04)
number of electron 692.0000053 magnetization
augmentation part 29.5127050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
2.2807 1.2161 1.2161 0.7173 0.7173
free energy = -0.142837457334E+04 energy without entropy= -0.142842438065E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1734683E-04 (-0.6506679E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5126134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
2.4504 1.4100 1.4100 0.8951 0.8951 0.6460
free energy = -0.142837455599E+04 energy without entropy= -0.142842440367E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) : 0.5000518E-05 (-0.1911631E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5126134 magnetization
free energy = -0.142837455099E+04 energy without entropy= -0.142842444838E+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 -54.4212 13 -54.3006 14 -55.8421 15 -54.3544
16 -54.4676 17 -55.6562 18 -54.2443 19 -54.3468 20 -55.3943
21 -54.3985 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 -54.1231 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 -54.2001 57 -54.2943 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 -57.1491 77 -55.2816 78 -54.1443 79 -54.1973 80 -55.7274
81 -54.1040 82 -54.1588 83 -56.4220 84 -55.0308 85 -55.0091
86 -56.0236 87 -55.1889 88 -54.6304 89 -57.8531 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 -54.4089 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 -70.5960 113 -70.9309 114 -70.9005 115 -70.6649
116 -70.5514 117 -70.5647 118 -70.6792 119 -71.1124 120 -70.7487
121 -77.2238 122 -75.8427 123 -75.7688 124 -75.9005 125 -75.9909
126 -76.8536 127 -76.0725 128 -76.1017 129 -76.0644 130 -76.1294
131 -77.3221 132 -76.0539 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 -75.9781
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 -37.6274 165 -37.4063
166 -38.2654 167 -38.0948 168 -37.1902 169 -37.7341 170 -37.3553
171 -37.4439 172 -37.5995 173 -37.6553 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 -37.8864 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 -39.8280 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
1 -23.0891 2.00000
2 -22.6607 2.00000
3 -22.6283 2.00000
4 -22.6258 2.00000
5 -22.6054 2.00000
6 -22.5663 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
-0.107 0.068 0.205 -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 0.036 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 -3825.82939 95.58710 -2994.56381 -203.12417 2258.06694 1053.84477
Hartree 5987.78235 9655.93994 6511.43216 -325.23159 1150.10219 208.05609
E(xc) -2772.77570 -2774.60571 -2772.45200 0.98714 5.79318 4.60108
Local -10797.63814-18476.04305-12210.74353 554.89792 -3336.05671 -1197.86212
n-local -1260.37998 -1258.89180 -1258.08519 -8.42833 -0.07941 -5.25261
augment 137.07635 139.28408 140.77364 -0.34199 2.29847 0.46266
Kinetic 11612.07467 11704.32766 11665.48542 -16.34839 -81.05895 -63.18827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3907681 -14.1026971 -17.8542232 2.4105805 -0.9342871 0.6615941
in kB -12.7096627 -9.2436010 -11.7025356 1.5800130 -0.6123777 0.4336413
external PRESSURE = -11.2185998 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
-----------------------------------------------------------------------------------------------
-.481E+02 -.132E+02 -.761E+02 0.517E+02 0.145E+02 0.783E+02 -.356E+01 -.111E+01 -.227E+01 -.160E-02 -.165E-02 0.435E-03
-.563E+02 0.702E+02 -.961E+02 0.569E+02 -.710E+02 0.968E+02 -.487E+00 0.597E+00 -.515E+00 -.136E-02 -.565E-03 0.110E-02
-.528E+02 -.257E+02 -.187E+02 0.534E+02 0.268E+02 0.185E+02 -.651E+00 -.101E+01 0.152E+00 -.150E-02 -.147E-02 0.212E-02
-.288E+02 -.479E+01 -.227E+01 0.324E+02 0.588E+01 0.471E+01 -.361E+01 -.863E+00 -.266E+01 -.207E-02 -.229E-02 0.181E-02
-.550E+02 -.766E+02 -.454E+01 0.552E+02 0.799E+02 0.298E+01 -.130E+00 -.353E+01 0.177E+01 -.143E-02 -.112E-02 0.314E-02
-.590E+02 -.860E+01 0.339E+01 0.583E+02 0.922E+01 -.471E+01 0.514E+00 -.410E+00 0.107E+01 0.462E-03 -.644E-03 0.388E-02
-.394E+02 0.109E+03 -.427E+02 0.389E+02 -.110E+03 0.425E+02 0.487E+00 0.104E+01 0.329E+00 0.120E-03 0.278E-03 0.249E-02
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-.102E+02 0.705E+02 0.257E+02 0.776E+01 -.715E+02 -.291E+02 0.255E+01 0.792E+00 0.351E+01 -.323E-03 0.158E-02 0.179E-02
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-.333E+02 0.225E+02 0.780E+01 0.348E+02 -.199E+02 -.241E+01 -.122E+01 -.248E+01 -.564E+01 -.125E-02 0.131E-02 0.105E-02
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0.633E+02 -.833E+02 0.126E+02 -.648E+02 0.841E+02 -.119E+02 0.148E+01 -.968E+00 -.790E+00 0.702E-03 0.884E-03 -.322E-02
0.922E+02 -.605E+02 0.629E+02 -.942E+02 0.608E+02 -.629E+02 0.197E+01 0.453E-01 0.110E+00 -.681E-04 0.541E-03 -.559E-02
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0.347E+02 -.466E+02 -.113E+02 -.351E+02 0.476E+02 0.117E+02 0.471E+00 -.125E+01 -.413E+00 0.298E-02 0.186E-03 0.871E-03
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0.292E+02 0.528E+02 -.659E+02 -.289E+02 -.540E+02 0.657E+02 -.368E+00 0.140E+01 0.190E+00 0.148E-02 -.139E-02 -.170E-02
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0.777E+02 -.557E+02 -.596E+02 -.733E+02 0.612E+02 0.607E+02 -.414E+01 -.555E+01 -.776E+00 -.273E-03 -.574E-04 -.124E-02
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0.114E+03 0.449E+02 0.792E+02 -.115E+03 -.456E+02 -.796E+02 0.951E+00 0.672E+00 0.195E+00 -.327E-02 0.253E-02 -.815E-03
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0.333E+01 -.258E+02 -.148E+02 -.965E+01 0.295E+02 0.171E+02 0.598E+01 -.342E+01 -.248E+01 0.694E-02 -.351E-02 -.145E-02
0.353E+02 -.368E+02 0.105E+03 -.355E+02 0.372E+02 -.107E+03 0.618E+00 -.665E+00 0.267E+01 0.190E-02 -.129E-02 -.195E-02
0.969E+02 -.625E+02 0.127E+03 -.980E+02 0.636E+02 -.128E+03 0.721E+00 -.804E+00 0.104E+01 0.123E-02 -.663E-03 -.104E-02
0.315E+02 0.407E+02 0.476E+02 -.277E+02 -.447E+02 -.504E+02 -.356E+01 0.381E+01 0.312E+01 0.837E-03 -.650E-04 -.531E-03
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0.559E+02 -.981E+00 0.403E+02 -.576E+02 0.349E+01 -.375E+02 0.167E+01 -.274E+01 -.284E+01 -.971E-03 0.104E-02 -.829E-05
0.819E+02 0.513E+02 0.435E+02 -.828E+02 -.519E+02 -.432E+02 0.120E+01 0.523E+00 -.481E+00 -.120E-02 0.803E-03 -.444E-03
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0.426E+02 -.867E+01 0.191E+02 -.455E+02 0.101E+02 -.158E+02 0.237E+01 -.172E+01 -.301E+01 -.896E-04 0.168E-02 0.951E-04
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-.787E+02 0.188E+02 -.188E+02 0.796E+02 -.185E+02 0.185E+02 -.118E+01 -.232E+00 0.448E+00 0.164E-02 -.449E-03 -.215E-02
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0.759E+02 0.661E+02 0.528E+02 -.776E+02 -.678E+02 -.544E+02 0.183E+01 0.152E+01 0.143E+01 -.263E-02 -.583E-04 -.111E-02
0.715E+02 0.619E+02 0.138E+02 -.736E+02 -.626E+02 -.141E+02 0.203E+01 0.905E+00 0.357E+00 -.389E-02 0.868E-03 -.716E-03
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-.105E+03 0.532E+02 0.802E+02 0.105E+03 -.540E+02 -.810E+02 -.507E+00 0.746E+00 0.632E+00 0.544E-03 0.710E-03 0.423E-03
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0.243E+02 -.380E+02 -.135E+03 -.258E+02 0.388E+02 0.138E+03 0.163E+01 -.887E+00 -.273E+01 -.316E-03 -.104E-02 0.100E-02
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-.273E+02 0.709E+02 0.359E+02 0.298E+02 -.739E+02 -.332E+02 -.253E+01 0.305E+01 -.234E+01 0.925E-04 0.188E-02 0.306E-03
0.408E+02 -.338E+02 0.630E+02 -.441E+02 0.385E+02 -.656E+02 0.308E+01 -.491E+01 0.223E+01 0.498E-03 0.604E-03 0.544E-03
0.653E+02 0.829E+02 0.157E+03 -.658E+02 -.845E+02 -.158E+03 0.646E+00 0.171E+01 0.121E+01 -.133E-02 -.335E-03 -.857E-03
0.831E+02 0.477E+02 0.161E+03 -.842E+02 -.487E+02 -.163E+03 0.921E+00 0.794E+00 0.161E+01 -.741E-03 -.125E-02 -.493E-04
0.179E+02 0.150E+02 0.298E+02 -.134E+02 -.204E+02 -.283E+02 -.425E+01 0.553E+01 -.122E+01 -.534E-03 -.259E-02 -.712E-03
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-.444E+02 -.961E+02 -.712E+02 0.454E+02 0.969E+02 0.727E+02 -.831E+00 -.647E+00 -.123E+01 0.705E-03 -.314E-03 0.121E-03
0.631E+02 -.442E+01 0.319E+02 -.671E+02 0.639E+01 -.381E+02 0.402E+01 -.195E+01 0.656E+01 -.172E-02 -.141E-02 -.134E-02
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-----------------------------------------------------------------------------------------------
0.790E+01 0.485E+01 0.593E+02 -.164E-11 0.870E-12 -.611E-12 -.791E+01 -.490E+01 -.592E+02 -.102E-01 0.732E-02 -.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57079 5.99038 11.83593 0.024904 0.155766 -0.055550
0.26492 6.69017 12.46267 0.129506 -0.189574 0.215358
0.35426 7.96182 11.88664 0.009056 0.146062 -0.066131
12.74704 8.07843 10.82552 -0.097792 0.216570 -0.217987
1.27511 8.90911 12.31790 0.110155 -0.246704 0.220840
2.08770 8.48724 13.36905 -0.107686 0.208919 -0.247681
2.04528 7.20676 0.45515 0.016849 -0.148540 0.075397
1.13939 6.25141 0.01302 -0.083747 0.168214 -0.178530
2.89449 7.17401 1.66966 0.062887 -0.175647 0.178182
3.01446 9.31805 0.73717 0.017989 -0.018493 0.033989
3.64947 9.06474 3.10528 0.287057 0.167694 -0.250044
4.58593 10.09164 3.23936 -0.196500 -0.059225 0.307818
4.66342 10.80284 4.44276 0.256890 0.076786 -0.388317
3.81250 10.46979 5.48497 -0.300880 -0.144167 0.303380
2.88040 9.42782 5.35814 0.203590 0.051264 -0.307054
2.80546 8.72835 4.16298 -0.265796 -0.070126 0.410258
4.44557 12.27144 7.00641 0.187871 -0.165526 -0.078804
5.83563 12.37061 7.03188 -0.059075 0.239651 0.113908
6.41557 0.03475 7.60570 0.092023 -0.285189 -0.145157
5.60615 1.03682 8.13065 -0.152524 0.193075 0.083816
4.21265 0.94554 8.06127 0.016946 -0.259095 -0.136270
3.63975 13.28884 7.49124 -0.068545 0.309030 0.155921
7.15726 2.06392 9.82446 0.153354 -0.307549 0.076336
7.27312 3.42953 10.39572 0.086664 0.181211 0.156425
6.31227 4.24677 9.78947 0.075722 -0.252054 -0.027849
5.63409 3.44727 8.75418 -0.716819 0.256825 -0.677634
6.10434 5.57179 10.14080 0.061716 0.266088 0.161071
6.97851 6.05911 11.10834 -0.090292 -0.162542 -0.130377
7.95967 5.25037 11.68998 -0.072063 0.215820 0.012167
8.13281 3.91044 11.38093 -0.063886 -0.233554 -0.135187
8.80637 6.10685 12.53793 0.786876 -0.211294 0.626844
7.16992 7.44933 11.59243 -0.178174 0.242362 -0.060558
9.22767 8.56401 12.52866 0.276203 -0.025417 0.282146
10.27026 8.50431 0.03402 -0.285335 -0.012670 -0.248863
11.25613 9.47638 0.05608 0.247159 -0.015620 0.230222
11.19707 10.52964 12.62136 -0.274109 0.054042 -0.304285
10.15548 10.63538 11.69167 0.288395 -0.002644 0.223940
9.17942 9.65069 11.64510 -0.244373 -0.002533 -0.210913
12.57462 11.97490 0.39558 0.516857 -0.094163 -0.246089
0.45034 12.10525 0.79741 -0.370523 0.104499 0.286238
0.75956 12.50436 2.10756 0.413994 -0.118955 -0.330046
13.20633 12.80007 2.96178 -0.514084 0.064597 0.282394
11.86485 12.77673 2.53824 0.387509 -0.126936 -0.310824
11.55527 12.34607 1.25996 -0.396422 0.173641 0.387110
12.54441 12.31927 5.25818 -0.087312 -0.139931 -0.010573
12.59206 13.03261 6.54099 0.217281 0.054318 -0.334024
0.17623 0.48262 6.50387 0.013323 0.097302 0.235314
0.66470 0.53793 5.07857 -0.449587 -0.389316 0.331914
0.59191 1.17401 7.64412 0.090630 -0.036835 -0.341105
13.29445 0.96811 8.75397 -0.193981 -0.028734 0.289530
12.12966 0.20262 8.73529 0.041801 -0.065679 -0.237705
11.77011 12.88935 7.63982 -0.166868 0.059723 0.383750
11.43162 0.30595 10.02952 0.313624 0.145044 -0.077610
0.02092 1.49528 10.20435 0.041433 -0.042668 0.007870
11.88908 1.47335 12.18595 0.428271 0.126558 0.176861
10.54561 1.48787 12.59087 -0.323562 -0.158832 -0.308067
10.20684 1.92842 0.38417 0.320805 0.187285 0.369229
11.18436 2.39713 1.27668 -0.476688 -0.109774 -0.182377
12.52255 2.36274 0.89488 0.340865 0.146020 0.319079
12.86886 1.89643 13.11465 -0.260867 -0.147056 -0.338503
9.78433 3.38259 3.04056 -0.336400 0.222038 -0.190985
8.82873 4.03348 2.23840 0.455642 -0.306428 0.081099
7.76861 4.70906 2.83355 -0.365505 0.259949 -0.081576
7.63057 4.75475 4.21738 0.221354 -0.187350 0.267656
8.58093 4.08809 5.01827 -0.439336 0.300939 -0.113926
9.63485 3.40871 4.43511 0.417554 -0.268274 0.055066
5.39678 5.37911 5.39334 -0.133481 -0.229722 -0.091791
5.11726 6.51852 6.34231 0.298887 -0.013887 -0.182933
6.22959 7.37246 6.32790 -0.095624 0.076582 0.127203
7.17618 6.88667 5.29629 -0.551688 -0.283763 0.249528
6.37003 8.45384 7.20041 0.280174 -0.082625 -0.257807
5.30535 8.66010 8.05752 -0.320084 0.011387 0.192105
4.14840 7.87498 8.02216 0.079241 -0.067657 -0.110715
4.02882 6.76965 7.17108 -0.256141 0.084711 0.206855
3.14305 8.49865 8.93438 0.353434 0.070837 -0.109547
5.10190 9.75765 9.03353 0.238000 0.266037 0.110202
3.03942 10.78785 10.00777 -0.089520 0.148216 0.047768
1.67205 10.94552 9.74112 0.191532 -0.241980 -0.072217
1.00425 12.10992 10.09320 -0.097165 0.248205 0.077284
1.70556 13.19477 10.63298 0.110361 -0.177162 -0.014461
3.03818 12.99499 11.01715 -0.147104 0.188550 0.025909
3.69415 11.80188 10.73267 0.125440 -0.223228 -0.067557
1.46325 3.64598 10.04683 0.598763 -0.000395 0.825151
0.06747 3.06771 10.20957 -0.007640 0.057353 -0.186978
12.54341 3.59605 9.18329 0.011825 -0.219632 0.333155
12.94572 4.30477 8.11092 -0.037087 0.269540 -0.403654
0.88070 4.53379 7.85747 0.317394 -0.236590 0.484835
1.84231 4.18635 8.75713 -0.475661 0.108406 -0.375432
11.05605 5.86949 7.90491 0.384678 0.197022 -0.877137
10.85470 6.99688 6.98398 -0.098071 0.026892 0.208839
11.50009 6.71248 5.77588 0.089217 0.005729 -0.246308
12.29112 5.46550 5.95694 -0.605441 0.463239 0.558697
11.37997 7.53893 4.65794 -0.029198 -0.046910 0.196051
10.62104 8.68353 4.87891 0.028599 0.040471 -0.220567
10.09758 9.01520 6.12628 -0.089025 0.031918 0.253650
10.17048 8.17929 7.23036 0.073895 -0.013534 -0.182656
9.31843 10.26604 6.00790 0.359961 -0.397748 -0.495731
10.09033 9.66863 3.89669 -0.022139 -0.023921 0.342504
8.60841 11.69716 4.12763 -0.149534 -0.144664 -0.303592
7.81242 11.58236 2.97782 0.141030 0.123365 0.260768
7.01999 12.65558 2.57327 -0.111670 -0.144036 -0.223987
7.01975 0.36865 3.31775 0.188189 0.101850 0.305350
7.86077 0.49608 4.43408 -0.134352 -0.081214 -0.223179
8.65203 12.90482 4.82767 0.128104 0.125915 0.236265
5.57806 1.72937 1.92653 -0.031648 0.021587 0.327574
4.39072 2.45587 2.04071 -0.114602 0.070799 -0.429341
3.74966 2.86883 0.86698 0.054329 -0.035531 0.556989
4.24541 2.55031 13.09158 -0.062338 0.039911 -0.504009
5.42801 1.81965 13.00024 0.150063 -0.088658 0.478696
6.13396 1.41394 0.69151 -0.104042 0.068007 -0.524930
12.03291 6.88581 10.92042 -0.144606 -0.080635 -0.080021
3.39456 8.49010 1.83063 -0.004097 -0.000847 -0.011764
6.16398 2.14949 8.81619 0.057846 0.028344 0.037708
8.37230 7.44378 12.34109 -0.056259 -0.091765 -0.050628
13.37796 13.01389 4.36405 0.068891 -0.002567 -0.101617
12.25634 1.05482 10.87249 -0.082728 -0.017738 -0.027726
6.70680 5.63101 4.87962 -0.019975 0.027324 -0.005546
3.74570 9.66673 9.47096 0.009127 -0.025141 -0.033016
12.02613 5.03813 7.30387 0.093912 -0.197332 0.137380
9.29967 10.57801 4.64323 -0.012924 0.046659 0.012742
3.76786 11.09625 6.70787 -0.001205 -0.009024 -0.048428
12.14552 4.87100 12.08228 -0.044994 -0.121409 0.019389
12.50421 8.98848 10.03900 0.047889 -0.207715 0.166668
3.09396 6.23922 2.43511 -0.031603 0.159483 -0.114073
3.32131 10.49145 0.59666 -0.001331 -0.021393 0.010226
12.22175 11.47381 12.60961 0.005738 0.033518 0.056810
7.74179 1.04483 10.16475 -0.134346 0.253633 -0.058973
4.76903 3.82779 7.95707 0.578406 -0.259055 0.538797
9.73531 5.74154 13.26241 -0.637283 0.259876 -0.500407
6.45415 8.42180 11.38387 0.127560 -0.193373 0.028437
10.92938 2.77048 2.59021 0.118601 -0.035645 -0.014240
11.93484 11.28339 5.01812 0.072890 0.108799 0.004653
1.48755 1.26942 4.57741 0.390238 0.345355 -0.217438
10.32740 13.31433 10.28259 -0.259603 -0.121308 0.031519
2.23301 3.72060 11.02914 -0.503720 -0.037838 -0.648553
1.20898 1.01068 10.83975 -0.071991 0.069973 0.006992
4.69664 4.42687 5.10544 0.124855 0.176963 0.047940
8.16394 7.44090 4.85646 0.466846 0.282996 -0.203381
2.00868 8.09958 9.14691 -0.284450 -0.108065 0.053029
5.91717 10.60082 9.37530 -0.217955 -0.208223 -0.088869
6.19470 1.43953 3.13300 -0.051159 0.036299 -0.086012
10.50557 5.66572 8.97279 -0.344310 -0.157699 0.687012
13.03752 4.90931 5.18695 0.471271 -0.366272 -0.487278
8.76502 10.87869 6.90633 -0.269184 0.289266 0.426865
10.23434 9.68700 2.69260 0.017014 0.020848 -0.237242
1.31972 9.91388 11.91420 -0.008407 0.110833 -0.061319
1.04120 5.26721 0.46439 0.007170 -0.080360 0.053036
5.22041 10.36108 2.40162 0.051561 0.022032 -0.061018
5.37352 11.62507 4.53184 -0.041173 -0.030672 0.035534
2.20381 9.21113 6.18116 -0.057782 -0.014026 0.064050
2.06253 7.93563 4.05272 0.056695 0.048084 -0.033658
6.47903 11.56764 6.68544 0.027381 -0.043900 -0.016913
7.50056 0.08890 7.68817 -0.027478 0.027310 0.018323
3.58881 1.72471 8.48697 -0.026766 0.054981 0.031322
2.56175 13.14866 7.48831 0.005918 -0.021870 -0.007823
5.34363 6.19418 9.67414 -0.025391 -0.012463 -0.035679
8.91021 3.29891 11.83708 0.028496 0.015390 0.035917
10.28778 7.69434 0.75220 0.027814 -0.031890 0.052048
12.03375 9.43121 0.82109 -0.050842 0.011387 -0.058171
10.11611 11.48533 11.01573 -0.024992 0.018645 -0.046298
8.37387 9.74082 10.91376 0.048565 -0.015429 0.038177
1.24360 11.84763 0.10244 0.101875 -0.026652 -0.071289
1.80647 12.53665 2.42016 -0.085916 0.006191 0.025434
11.07143 13.06648 3.21893 -0.111927 0.036226 0.079445
10.51117 12.27726 0.94915 0.089077 -0.014974 -0.025907
1.45676 1.83621 7.60589 -0.024125 -0.012481 0.049659
10.90550 12.22253 7.67903 0.039125 0.000926 -0.050514
9.77547 1.11357 11.91172 0.092836 0.043104 0.077518
9.16293 1.89116 0.68715 -0.070930 -0.021733 -0.032764
13.28527 2.68343 1.61330 -0.093746 -0.038650 -0.079560
0.45336 1.85743 12.88639 0.044306 0.015093 0.039089
8.96722 4.06820 1.16149 -0.046991 0.032841 -0.022160
7.04863 5.24719 2.20878 0.070193 -0.053900 0.045692
8.48426 4.13884 6.10475 0.036097 -0.029910 0.018118
10.38747 2.90063 5.04822 -0.092427 0.064855 -0.060916
7.24791 9.10367 7.20299 -0.079925 -0.022808 0.031620
3.13006 6.15301 7.15892 0.073919 0.016988 -0.027763
1.09941 10.14182 9.28434 -0.015963 0.020078 0.006623
13.40458 12.13510 9.90280 0.011297 -0.022454 -0.009326
3.56454 0.32942 11.53219 0.006690 -0.029183 -0.009211
4.73572 11.68158 11.02214 -0.028800 0.015329 -0.002623
13.20344 3.36653 11.18181 0.012616 0.036212 0.072119
11.48836 3.42790 9.39171 -0.023146 0.014407 -0.029865
1.15957 5.00948 6.92180 -0.013546 0.060707 -0.115694
2.88988 4.40375 8.57354 0.129078 0.001794 0.021949
11.81707 7.28921 3.69160 -0.003060 0.004779 -0.027380
9.71795 8.42465 8.18992 -0.012796 0.000566 0.040243
7.79494 10.64494 2.42754 -0.022043 -0.057681 -0.056267
6.36455 12.53879 1.70885 0.030877 0.021518 0.050743
7.84268 1.43162 4.98542 0.016518 0.046004 0.043469
9.28322 13.00105 5.71151 -0.029268 -0.020836 -0.050982
3.99909 2.70281 3.02564 -0.000919 0.008841 0.081202
2.83008 3.44925 0.95168 -0.007541 0.014749 -0.051068
5.84993 1.54244 12.03759 0.009515 -0.008683 -0.098857
7.06941 0.86418 0.60699 0.020783 -0.011009 0.048264
11.24712 6.63184 10.31067 0.053769 0.035516 0.040727
3.72777 2.87781 12.18670 0.042487 -0.035979 0.120373
-----------------------------------------------------------------------------------
total drift: -0.028089 -0.045240 0.028472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.3745509923 eV
energy without entropy= -1428.4244483765 energy(sigma->0) = -1428.39118345
d Force =-0.8661937E-01[-0.237E+00, 0.634E-01] d Energy =-0.8682967E-01 0.210E-03
d Force = 0.5612352E+01[ 0.490E+01, 0.632E+01] d Ewald = 0.5611916E+01 0.437E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.086830 1 .order 0.086619 -0.063404 0.236643
(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 =0.00180685
next E = -1428.468056 (d E = -0.00667)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.8132083E-01 (-0.6581525E+00)
number of electron 692.0000046 magnetization
augmentation part 29.5164963 magnetization
free energy = -0.142845587682E+04 energy without entropy= -0.142850459371E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.1605693E-01 (-0.2309566E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5156973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
0.9597
free energy = -0.142847193375E+04 energy without entropy= -0.142852168352E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.2967621E-02 (-0.8950625E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5154629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
1.0486 1.6225
free energy = -0.142846896613E+04 energy without entropy= -0.142851788028E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.8582244E-03 (-0.3816921E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5159046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
2.0953 1.0068 0.7649
free energy = -0.142846810790E+04 energy without entropy= -0.142851744031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.6069022E-04 (-0.9955139E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5155334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
2.3886 1.1038 1.1038 0.6381
free energy = -0.142846804721E+04 energy without entropy= -0.142851684315E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.3787136E-07 (-0.2141142E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5154753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.2839 1.2352 1.2352 0.7304 0.6880
free energy = -0.142846804718E+04 energy without entropy= -0.142851687020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.1077569E-04 (-0.3986792E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5155826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
2.4423 1.4136 1.4136 0.6383 0.8981 0.8981
free energy = -0.142846803640E+04 energy without entropy= -0.142851681856E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) : 0.2947731E-05 (-0.1221458E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5155826 magnetization
free energy = -0.142846803345E+04 energy without entropy= -0.142851675750E+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 -54.1229 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 -53.7828 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 -38.0964 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 -39.8488 197 -36.8027
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
105 -10.9548 2.00000
106 -10.8772 2.00000
107 -10.8129 2.00000
108 -10.6654 2.00000
109 -10.6322 2.00000
110 -10.5494 2.00000
111 -10.5226 2.00000
112 -10.5065 2.00000
113 -10.4011 2.00000
114 -10.3585 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 -3816.42123 92.79190 -2996.86519 -198.41858 2252.80969 1111.27563
Hartree 5993.04954 9657.31209 6508.42114 -322.25676 1150.09701 214.64002
E(xc) -2772.84691 -2774.70191 -2772.52277 0.99286 5.77802 4.74345
Local -10811.35214-18475.80499-12205.09661 547.69282 -3332.06239 -1248.59978
n-local -1260.50167 -1259.07433 -1258.27915 -8.27514 0.01805 -5.93183
augment 137.04876 139.30041 140.78787 -0.35640 2.30392 0.33482
Kinetic 11612.24629 11705.50861 11665.49093 -16.65365 -80.69302 -65.96192
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4782769 -14.3691381 -17.7647062 2.7251521 -1.7487322 10.5003805
in kB -12.1115711 -9.4182395 -11.6438618 1.7861987 -1.1462050 6.8824656
external PRESSURE = -11.0578908 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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-.519E+02 -.367E+02 0.301E+02 0.566E+02 0.403E+02 -.303E+02 -.468E+01 -.362E+01 0.283E+00 0.590E-03 -.228E-03 0.828E-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 -.517E-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 -.172E-03 -.713E-04
0.653E+02 0.124E+02 -.877E+01 -.708E+02 -.126E+02 0.103E+02 0.555E+01 0.230E+00 -.158E+01 -.568E-03 0.234E-03 0.380E-03
-.622E+02 -.323E+02 -.494E+02 0.663E+02 0.340E+02 0.533E+02 -.404E+01 -.168E+01 -.384E+01 0.220E-03 0.337E-03 -.450E-03
-.709E+02 -.837E+01 -.314E+02 0.766E+02 0.814E+01 0.301E+02 -.575E+01 0.235E+00 0.136E+01 0.902E-03 -.119E-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 -.382E-03 0.463E-03 0.449E-03
0.483E+02 -.340E+02 0.471E+02 -.521E+02 0.368E+02 -.505E+02 0.385E+01 -.284E+01 0.331E+01 -.663E-04 0.780E-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 0.246E-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 -.802E-03 0.275E-03 0.697E-04
-.402E+02 -.252E+02 -.953E+01 0.449E+02 0.288E+02 0.962E+01 -.473E+01 -.359E+01 -.720E-01 -.488E-03 -.126E-03 0.846E-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 0.462E-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 0.230E-03 0.269E-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 -.506E-03 -.885E-05
-.456E+02 -.330E+02 -.475E+02 0.484E+02 0.373E+02 0.503E+02 -.281E+01 -.429E+01 -.279E+01 -.432E-03 -.708E-03 -.822E-03
-.680E+02 -.686E+01 -.521E+02 0.738E+02 0.620E+01 0.537E+02 -.577E+01 0.670E+00 -.154E+01 -.837E-03 -.187E-03 -.594E-03
0.661E+01 -.259E+02 -.576E+02 -.830E+01 0.275E+02 0.627E+02 0.173E+01 -.165E+01 -.516E+01 0.759E-03 0.232E-03 -.186E-03
0.733E+02 0.117E+02 -.891E-01 -.790E+02 -.125E+02 0.121E+01 0.571E+01 0.808E+00 -.114E+01 0.419E-03 0.853E-04 0.157E-04
-.340E+02 -.270E+02 0.651E+02 0.356E+02 0.294E+02 -.703E+02 -.155E+01 -.248E+01 0.514E+01 0.680E-03 0.546E-03 0.451E-03
-.413E+02 -.186E+02 0.139E+02 0.470E+02 0.197E+02 -.148E+02 -.576E+01 -.112E+01 0.101E+01 0.342E-03 0.236E-03 0.178E-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 0.319E-03 0.427E-04
0.243E+02 -.179E+02 -.569E+02 -.267E+02 0.192E+02 0.620E+02 0.241E+01 -.138E+01 -.520E+01 -.674E-05 0.265E-03 -.202E-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 -.551E-05 -.234E-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 -.268E-04 -.790E-04 -.628E-05
0.244E-01 -.463E+02 -.373E+02 -.137E+00 0.514E+02 0.402E+02 0.125E+00 -.508E+01 -.295E+01 -.416E-03 0.259E-03 -.445E-04
-.276E+02 -.339E+02 -.468E+02 0.309E+02 0.344E+02 0.517E+02 -.335E+01 -.504E+00 -.479E+01 -.381E-03 -.157E-03 -.217E-04
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.211E+01 -.136E+01 -.533E+01 0.872E-03 0.474E-03 0.996E-04
0.440E+02 -.293E+02 -.181E+02 -.488E+02 0.323E+02 0.185E+02 0.484E+01 -.308E+01 -.454E+00 0.448E-03 0.348E-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 -.714E-03 -.382E-03 -.293E-03
-.399E+02 0.358E+02 0.209E+02 0.448E+02 -.387E+02 -.214E+02 -.494E+01 0.292E+01 0.495E+00 -.450E-03 -.419E-04 0.115E-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 0.554E-03 0.494E-03 0.101E-03
0.911E+01 -.183E+02 0.177E+02 -.120E+02 0.201E+02 -.226E+02 0.290E+01 -.184E+01 0.487E+01 -.207E-03 -.221E-03 -.452E-03
-----------------------------------------------------------------------------------------------
0.851E+01 0.447E+01 0.602E+02 -.703E-12 0.355E-14 -.102E-11 -.857E+01 -.451E+01 -.602E+02 0.916E-02 -.806E-02 0.190E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57113 5.99144 11.83574 -0.002801 0.009945 -0.007805
0.26553 6.68944 12.46394 0.015609 -0.024607 0.019844
0.35467 7.96329 11.88619 -0.006318 0.000350 -0.004302
12.74744 8.07968 10.82482 -0.029604 0.021284 -0.032844
1.27643 8.90694 12.32081 -0.003351 -0.006804 -0.012941
2.08625 8.48918 13.36794 0.006559 0.003321 -0.029479
2.04452 7.20584 0.45568 0.019678 -0.011593 0.005106
1.13796 6.25335 0.01090 0.011222 -0.004971 0.006015
2.89370 7.17279 1.66956 0.028102 -0.014557 0.039186
3.01336 9.31818 0.73648 0.026725 -0.004609 0.019009
3.65150 9.06594 3.10179 0.016590 0.008947 0.020151
4.58519 10.09112 3.23984 -0.025100 -0.000058 0.055060
4.66575 10.80284 4.43860 0.005342 0.015459 0.004986
3.81012 10.46839 5.48764 -0.013145 -0.000436 0.009769
2.88120 9.42779 5.35722 0.024913 0.009823 -0.045957
2.80330 8.72780 4.16677 -0.010185 -0.003111 0.008024
4.44740 12.27032 7.00556 0.001172 -0.010353 0.001787
5.83585 12.37179 7.03251 -0.015997 0.026094 0.011037
6.41617 0.03200 7.60424 0.007011 -0.003188 -0.000260
5.60525 1.03840 8.13188 -0.012761 0.007775 -0.007767
4.21244 0.94406 8.06046 0.006873 -0.024003 -0.012577
3.63936 13.29161 7.49260 -0.005707 0.006649 0.004862
7.15700 2.06252 9.82390 0.038990 -0.036602 0.028774
7.27311 3.43098 10.39592 0.018473 0.008463 0.028919
6.31334 4.24528 9.78986 -0.006446 -0.021856 -0.013367
5.63157 3.44840 8.75183 -0.106123 0.034844 -0.099937
6.10659 5.57434 10.14374 -0.032318 0.003246 -0.026580
6.97882 6.05800 11.10800 -0.025774 -0.011779 -0.021036
7.95864 5.25143 11.68911 0.006006 0.023048 0.020150
8.13076 3.90832 11.37808 0.028222 -0.005229 0.030049
8.80885 6.10565 12.54014 0.121402 -0.021646 0.091641
7.16999 7.45006 11.59263 -0.038138 0.036670 -0.016068
9.22953 8.56344 12.53099 0.021372 0.007399 0.011506
10.26695 8.50375 0.03140 0.006309 0.008905 0.000435
11.25650 9.47618 0.05678 0.044948 0.001409 0.033469
11.19454 10.53069 12.61953 -0.006474 -0.010169 -0.027090
10.15856 10.63583 11.69427 -0.001704 -0.009659 -0.005170
9.17897 9.65082 11.64514 -0.042610 -0.003836 -0.045261
12.57868 11.97332 0.39365 0.023913 0.013555 -0.009357
0.44817 12.10535 0.79818 -0.034412 0.019040 0.043347
0.76216 12.50311 2.10305 0.031416 0.001258 0.026608
13.20193 12.80106 2.96282 -0.016701 -0.007862 0.033813
11.86699 12.77611 2.53719 0.037759 -0.013553 -0.042604
11.55248 12.34757 1.26430 -0.022952 0.003925 -0.010488
12.54426 12.31841 5.25899 -0.015112 -0.011787 -0.019425
12.59378 13.03247 6.53967 0.008490 0.014441 -0.040835
0.17672 0.48255 6.50482 -0.007375 0.021828 0.029526
0.66268 0.53615 5.07862 -0.050908 -0.043649 0.067011
0.59291 1.17355 7.63928 -0.003524 0.000856 0.029120
13.29400 0.96714 8.75555 -0.030901 0.014673 0.027690
12.13057 0.20230 8.73480 -0.010033 -0.007398 -0.040343
11.76833 12.89028 7.64519 0.002387 -0.006077 -0.031581
11.43318 0.30691 10.03116 0.033847 0.010762 -0.048660
0.02159 1.49365 10.20333 -0.006580 0.024512 0.022881
11.89287 1.47403 12.18763 0.012049 0.014096 0.006083
10.54391 1.48720 12.58984 -0.031561 -0.019239 -0.043693
10.20907 1.93037 0.38862 0.024180 -0.000018 -0.012374
11.18046 2.39570 1.27512 -0.020558 0.005407 -0.008409
12.52456 2.36322 0.89568 0.029514 0.021323 0.051795
12.86729 1.89470 13.11049 -0.024197 0.004600 0.013692
9.78136 3.38444 3.03946 -0.010306 0.008720 -0.018547
8.83355 4.03016 2.23892 -0.002310 0.003061 0.008868
7.76672 4.71021 2.83364 -0.037171 0.030274 -0.020484
7.63277 4.75296 4.21996 0.001983 -0.003671 0.003426
8.57662 4.09095 5.01759 -0.004219 0.004832 -0.012644
9.63725 3.40710 4.43529 0.037907 -0.023010 0.008281
5.39633 5.37833 5.39265 -0.018101 -0.033128 -0.005866
5.11875 6.51891 6.34161 0.030868 -0.010377 -0.023128
6.22908 7.37250 6.32871 -0.009612 0.015572 0.010136
7.17456 6.88464 5.29704 -0.078362 -0.016456 0.033998
6.37340 8.45241 7.19720 -0.011945 0.013333 0.013062
5.30351 8.65981 8.05855 -0.028677 0.007889 0.017882
4.14892 7.87478 8.02254 0.005852 -0.010007 -0.030908
4.02569 6.77129 7.17433 0.011951 -0.015636 -0.023929
3.14442 8.49934 8.93450 0.044333 -0.000874 -0.025415
5.10293 9.75872 9.03461 0.030311 0.034338 0.001858
3.03817 10.78954 10.00909 0.007727 -0.004156 -0.016863
1.67411 10.94438 9.74133 -0.004023 -0.026442 -0.019723
1.00439 12.11252 10.09430 -0.023470 -0.002565 -0.007390
1.70641 13.19351 10.63302 0.004925 -0.009946 -0.003457
3.03617 12.99625 11.01691 0.011006 0.013338 0.010500
3.69405 11.80017 10.73208 0.028607 -0.011232 -0.001740
1.46594 3.64626 10.05148 0.077657 -0.005133 0.085654
0.06690 3.06788 10.20761 0.010184 0.008787 0.000771
12.54418 3.59460 9.18655 -0.012678 -0.015905 0.001071
12.94580 4.30719 8.10873 -0.010606 0.006497 -0.038666
0.88396 4.53268 7.86086 0.001610 -0.027869 0.033607
1.83889 4.18818 8.75396 -0.030517 -0.015258 -0.014630
11.05745 5.87126 7.90213 0.048061 0.003555 -0.119965
10.85345 6.99722 6.98590 0.005904 -0.001799 0.003766
11.50141 6.71178 5.77341 -0.009044 0.015448 0.000214
12.28962 5.46720 5.95843 -0.092053 0.059332 0.082109
11.38046 7.53764 4.65825 -0.016318 0.016606 0.035146
10.62151 8.68387 4.87605 -0.004066 0.001539 0.012434
10.09604 9.01602 6.12794 0.013083 -0.010394 0.019042
10.17034 8.18006 7.22989 0.018389 -0.018864 -0.028654
9.31970 10.26474 6.00601 0.047425 -0.054699 -0.062354
10.09098 9.66754 3.89755 -0.017542 0.017306 0.053042
8.60664 11.69608 4.12519 0.004187 -0.007918 -0.014420
7.81412 11.58311 2.98055 -0.004795 0.009922 -0.000707
7.02035 12.65408 2.57270 -0.031504 0.000794 -0.035656
7.02121 0.36915 3.32013 0.008926 0.011033 0.015573
7.85899 0.49554 4.43143 0.007997 -0.005839 0.007802
8.65184 12.90600 4.82794 0.031002 0.001964 0.044401
5.57782 1.72961 1.92910 -0.001099 -0.000974 0.014070
4.38913 2.45686 2.03848 0.008056 -0.005032 -0.044194
3.75020 2.86846 0.87245 0.002150 0.000639 0.000548
4.24578 2.55012 13.08842 -0.021929 0.013080 -0.040290
5.43013 1.81846 13.00332 -0.010145 0.004573 0.037218
6.13334 1.41447 0.68638 -0.011076 0.004177 -0.004666
12.03385 6.88500 10.92090 -0.049677 -0.000474 -0.026632
3.39367 8.49071 1.82803 0.019025 -0.011961 0.054032
6.16426 2.14915 8.81730 0.006365 0.012318 -0.015494
8.37168 7.44279 12.34073 0.000380 0.000205 -0.003645
13.37791 13.01516 4.36188 0.016067 -0.026153 0.024740
12.25565 1.05366 10.87252 -0.003395 0.019688 -0.007983
6.70755 5.63154 4.87970 -0.020246 -0.004602 -0.002187
3.74459 9.66688 9.47165 0.024567 -0.007191 -0.021127
12.02801 5.03710 7.30541 -0.019142 -0.020508 -0.002851
9.29917 10.57776 4.64297 0.007786 0.014718 0.008842
3.76724 11.09574 6.70854 0.011708 0.007552 -0.027374
12.14537 4.87021 12.08256 -0.005927 -0.008520 -0.001605
12.50539 8.98716 10.04110 -0.013623 -0.017578 -0.007518
3.09323 6.24015 2.43304 0.008325 0.016927 0.018188
3.32147 10.49139 0.59672 -0.003580 -0.004963 0.001937
12.22323 11.47506 12.60969 -0.028665 -0.018203 0.009448
7.74003 1.04688 10.16283 0.007783 0.011835 0.027071
4.77513 3.82569 7.96278 0.002598 -0.014419 0.001462
9.72853 5.74337 13.25706 -0.001434 0.019597 -0.000959
6.45601 8.41998 11.38507 -0.011823 -0.003001 -0.018873
10.92935 2.76983 2.58876 0.026319 0.005727 0.028001
11.93493 11.28461 5.01940 0.014183 -0.001483 -0.025547
1.49062 1.27202 4.57427 0.016439 0.017002 0.020663
10.32492 13.31383 10.28477 -0.002713 -0.014710 -0.039023
2.22759 3.72000 11.02293 -0.000513 0.004065 -0.016709
1.20692 1.01175 10.83801 0.028671 -0.007753 0.037881
4.69756 4.42855 5.10640 0.006960 0.002632 -0.009683
8.16857 7.44238 4.85380 -0.001754 0.027112 0.014182
2.00578 8.09954 9.14799 0.001479 -0.021441 -0.011540
5.91610 10.59847 9.37405 -0.024517 0.004243 0.006548
6.19351 1.44055 3.13186 0.014311 -0.013925 0.005601
10.50202 5.66554 8.97954 0.004978 -0.028228 -0.002869
13.04222 4.90650 5.18193 -0.002432 -0.015725 0.006196
8.76248 10.88151 6.91065 -0.002086 0.000301 -0.002349
10.23516 9.68614 2.69024 -0.013638 0.022164 0.000369
1.31990 9.91413 11.91431 -0.005760 0.018005 -0.015062
1.04100 5.26727 0.46401 0.005671 -0.018147 0.018875
5.22234 10.36197 2.39905 -0.029684 -0.013947 0.041233
5.37340 11.62486 4.53111 -0.006440 -0.002256 0.022430
2.20184 9.21038 6.18362 0.029301 0.012927 -0.038353
2.06289 7.93616 4.05357 0.004666 -0.000451 -0.024435
6.47995 11.56658 6.68494 -0.013165 0.012949 0.007012
7.50009 0.08830 7.68756 0.003911 0.018168 0.016379
3.58771 1.72570 8.48739 0.017407 -0.009331 -0.002465
2.56189 13.14910 7.48846 -0.001709 -0.013463 -0.004671
5.34497 6.19338 9.67538 -0.033195 0.013863 -0.033233
8.90864 3.29950 11.83573 0.038731 -0.009161 0.035852
10.28719 7.69394 0.75196 0.017995 0.001653 0.015992
12.03117 9.43124 0.81866 0.042450 0.002002 0.037775
10.11644 11.48544 11.01632 -0.012164 0.001713 -0.021990
8.37647 9.74077 10.91646 -0.043231 -0.002269 -0.047808
1.24583 11.84686 0.10019 -0.025753 0.010799 0.032207
1.80466 12.53631 2.41859 0.019363 0.008620 0.037835
11.06896 13.06732 3.22128 0.028341 -0.010192 -0.032676
10.51257 12.27769 0.95071 -0.010224 -0.011989 -0.037578
1.45674 1.83598 7.60508 -0.004855 0.002318 0.027421
10.90500 12.22249 7.67978 0.018677 0.000840 -0.026342
9.77791 1.11483 11.91384 -0.030397 -0.016758 -0.026945
9.16182 1.89165 0.68868 0.008194 -0.014738 -0.038710
13.28264 2.68242 1.61083 0.034277 0.012617 0.034128
0.45407 1.85714 12.88505 -0.005479 0.009334 0.036064
8.96819 4.06773 1.16091 -0.030257 0.016799 0.007354
7.05022 5.24603 2.21060 -0.017845 0.012344 -0.027807
8.48344 4.13945 6.10522 0.024562 -0.018881 -0.005713
10.38565 2.90173 5.04641 0.017691 -0.008825 0.024429
7.24811 9.10313 7.20250 -0.020792 0.006429 0.016915
3.13015 6.15347 7.15939 0.013561 -0.006034 -0.015420
1.10067 10.14279 9.28500 -0.029628 -0.015882 -0.012402
13.40599 12.13546 9.90329 -0.026951 -0.012052 -0.012096
3.56315 0.32830 11.53136 0.030374 0.017301 0.015520
4.73366 11.68152 11.02140 0.036573 0.004582 0.014685
13.20168 3.36670 11.18314 0.039243 0.003861 -0.012525
11.48718 3.42715 9.39271 0.019482 0.018788 -0.026879
1.16118 5.01028 6.92057 -0.036530 -0.004018 0.001515
2.89086 4.40459 8.57255 0.006477 -0.017097 0.025542
11.81827 7.28859 3.68979 -0.025915 0.013813 0.032021
9.71687 8.42534 8.19181 0.020005 -0.014255 -0.030953
7.79551 10.64482 2.42787 -0.016298 -0.009729 -0.018788
6.36650 12.53896 1.71142 -0.033603 0.001301 -0.042686
7.84229 1.43128 4.98503 0.011723 0.016822 0.017214
9.28104 13.00110 5.70855 0.039155 -0.005430 0.050208
3.99758 2.70355 3.02722 0.031221 -0.013522 -0.015858
2.82979 3.44906 0.95273 0.004229 0.007069 -0.032612
5.85143 1.54145 12.03574 -0.029445 0.018824 0.018058
7.06979 0.86395 0.60586 -0.003177 0.002545 0.033565
11.25016 6.63259 10.31319 -0.051647 -0.007825 -0.043383
3.72967 2.87695 12.18888 -0.030151 0.010040 -0.019352
-----------------------------------------------------------------------------------
total drift: -0.045259 -0.053409 0.032143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4680334529 eV
energy without entropy= -1428.5167574995 energy(sigma->0) = -1428.48427480
d Force = 0.9339476E-01[-0.128E-04, 0.187E+00] d Energy = 0.9348246E-01-0.877E-04
d Force =-0.4311847E+01[-0.476E+01,-0.387E+01] d Ewald =-0.4311637E+01-0.210E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3887345E-02 (-0.1395459E+00)
number of electron 692.0000045 magnetization
augmentation part 29.5134979 magnetization
free energy = -0.142847192375E+04 energy without entropy= -0.142852107094E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.2874703E-02 (-0.3739652E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5139554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8052
0.8052
free energy = -0.142847479845E+04 energy without entropy= -0.142852373810E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.4012167E-03 (-0.1307984E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5136165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
0.9396 1.6291
free energy = -0.142847439723E+04 energy without entropy= -0.142852356853E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.8158827E-04 (-0.1087818E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5138886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.2210 0.8727 0.8727
free energy = -0.142847431564E+04 energy without entropy= -0.142852367637E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.1422319E-05 (-0.1868796E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5137977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.3759 0.9389 0.9389 0.7772
free energy = -0.142847431707E+04 energy without entropy= -0.142852382465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) : 0.1372755E-05 (-0.3330655E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5137977 magnetization
free energy = -0.142847431569E+04 energy without entropy= -0.142852380037E+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 -57.2974
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 -55.9724 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 -55.3268 73 -55.3744 74 -55.3052 75 -57.3125
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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 -54.5310
101 -54.4187 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 -70.5508 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 -77.2855 132 -76.0788 133 -75.9101 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 -37.6011 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
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2 -22.6565 2.00000
3 -22.6459 2.00000
4 -22.6227 2.00000
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6 -22.5757 2.00000
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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
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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 -3820.14160 91.28500 -2995.28111 -203.35292 2251.04612 1109.10577
Hartree 5990.49198 9655.34091 6509.61381 -324.30729 1149.65871 215.44292
E(xc) -2772.77185 -2774.62222 -2772.44824 0.98555 5.77360 4.75502
Local -10805.25705-18472.20158-12208.02480 554.09373 -3330.08428 -1248.00525
n-local -1260.32980 -1259.01177 -1258.15279 -8.25275 0.01871 -5.68069
augment 137.05828 139.30398 140.80636 -0.35128 2.30001 0.31246
Kinetic 11611.59902 11705.05711 11665.12658 -16.35676 -80.38691 -68.32186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0519320 -14.5495006 -18.0611087 2.4582862 -1.6740295 7.6083720
in kB -12.4875729 -9.5364579 -11.8381385 1.6112816 -1.0972412 4.9869010
external PRESSURE = -11.2873898 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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-----------------------------------------------------------------------------------------------
0.829E+01 0.454E+01 0.604E+02 0.178E-13 -.309E-12 -.920E-12 -.832E+01 -.462E+01 -.604E+02 -.154E-01 0.739E-02 0.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57092 5.99154 11.83548 -0.032151 0.005610 -0.027439
0.26599 6.68865 12.46438 0.000687 -0.003058 -0.001301
0.35429 7.96288 11.88615 -0.018556 0.004182 -0.020415
12.74612 8.08019 10.82369 -0.019996 -0.053392 0.019181
1.27592 8.90729 12.31945 0.029239 -0.034175 0.035650
2.08693 8.48876 13.36706 0.015552 0.018074 -0.009988
2.04554 7.20563 0.45573 0.027741 -0.010405 0.017062
1.13883 6.25259 0.01176 -0.003757 0.008406 -0.015043
2.89507 7.17255 1.67118 0.002972 0.029377 -0.011023
3.01476 9.31795 0.73745 -0.002908 -0.037397 0.010178
3.65159 9.06596 3.10362 0.040550 0.012497 -0.022623
4.58438 10.09127 3.24194 -0.018481 0.000194 0.053343
4.66529 10.80347 4.44000 0.033871 0.017744 -0.043930
3.81027 10.46877 5.48726 -0.028475 -0.004685 0.028501
2.88198 9.42820 5.35562 0.019440 0.013757 -0.024603
2.80351 8.72784 4.16600 -0.047883 -0.024853 0.056382
4.44692 12.27022 7.00588 0.026924 -0.008529 -0.016260
5.83513 12.37251 7.03278 0.007155 0.028413 0.017874
6.41628 0.03266 7.60465 0.008606 -0.038385 -0.021219
5.60499 1.03826 8.13121 0.015263 0.044264 0.021597
4.21278 0.94351 8.06018 -0.010936 -0.033692 -0.018960
3.63924 13.29108 7.49240 -0.021910 0.027858 0.017349
7.15866 2.06143 9.82523 -0.054819 0.079860 -0.029504
7.27386 3.43090 10.39703 -0.000578 0.024926 0.012653
6.31277 4.24482 9.78920 -0.010767 -0.041649 -0.027963
5.62798 3.44949 8.74845 0.139327 -0.067789 0.111917
6.10462 5.57373 10.14181 0.022628 0.032680 0.034632
6.97768 6.05784 11.10724 0.006029 -0.013559 0.001825
7.95918 5.25206 11.69018 0.008825 0.032150 0.021823
8.13250 3.90872 11.38013 -0.020055 -0.019555 -0.019933
8.81307 6.10512 12.54323 -0.149132 0.059464 -0.103838
7.16842 7.45134 11.59192 0.045589 -0.073582 0.008704
9.22986 8.56391 12.53078 0.019106 0.005139 0.014601
10.26816 8.50428 0.03217 -0.022544 0.008801 -0.029049
11.25822 9.47630 0.05794 0.038952 -0.002760 0.031631
11.19501 10.52997 12.61895 -0.055273 -0.030122 -0.017962
10.15760 10.63530 11.69331 0.022050 -0.007713 0.006421
9.17737 9.65063 11.64329 -0.024271 0.000627 -0.029417
12.57848 11.97433 0.39383 0.029663 -0.026575 -0.053786
0.44739 12.10610 0.79972 -0.020835 0.028167 0.068090
0.76269 12.50352 2.10543 0.055576 -0.018429 -0.036201
13.20252 12.80045 2.96390 -0.038754 0.002596 0.038841
11.86791 12.77574 2.53576 0.048836 -0.019347 -0.042111
11.55235 12.34730 1.26262 -0.061202 0.031717 0.050001
12.54369 12.31818 5.25797 0.004452 -0.001206 0.015990
12.59363 13.03310 6.53839 0.012956 0.002232 -0.046315
0.17628 0.48345 6.50574 -0.012022 0.012275 0.055718
0.66119 0.53489 5.08133 0.083190 0.073694 -0.026216
0.59248 1.17372 7.64186 0.016487 0.001351 -0.055813
13.29287 0.96802 8.75622 -0.025348 0.003847 0.051926
12.12990 0.20209 8.73331 0.023646 0.002233 -0.052975
11.76894 12.88976 7.64236 -0.022538 0.024657 0.063292
11.43410 0.30707 10.02871 -0.031283 -0.001508 0.016443
0.02113 1.49512 10.20456 0.017947 -0.020356 0.011180
11.89226 1.47441 12.18740 0.042963 0.021335 0.025743
10.54312 1.48661 12.58836 -0.037775 -0.027335 -0.059864
10.20941 1.92980 0.38684 0.045794 0.030976 0.057928
11.18075 2.39633 1.27523 -0.038878 -0.010154 -0.010258
12.52518 2.36395 0.89756 0.039939 0.024271 0.053685
12.86676 1.89539 13.11225 -0.034573 -0.015279 -0.039068
9.78180 3.38426 3.03903 -0.050715 0.038997 0.012404
8.83206 4.03124 2.23913 0.073868 -0.047154 0.008924
7.76576 4.71111 2.83278 -0.063031 0.043277 0.007942
7.63221 4.75332 4.21935 0.038749 -0.023142 0.032298
8.57769 4.09032 5.01727 -0.062549 0.045483 -0.035121
9.63810 3.40663 4.43558 0.055134 -0.033869 -0.006729
5.39573 5.37721 5.39261 0.027673 0.015259 -0.007826
5.11958 6.51837 6.34087 0.019542 -0.011479 -0.017693
6.22884 7.37312 6.32889 -0.036876 0.017654 0.039371
7.17184 6.88456 5.29821 0.053137 0.021432 -0.025942
6.37194 8.45336 7.19865 0.044235 -0.021537 -0.053301
5.30287 8.66021 8.05898 -0.020102 0.005702 0.012003
4.14901 7.87443 8.02118 0.011027 -0.017214 -0.031666
4.02708 6.77018 7.17242 -0.044057 0.020297 0.033067
3.14583 8.49911 8.93343 -0.016501 -0.023325 -0.016676
5.10386 9.75981 9.03437 -0.034856 -0.029962 -0.009620
3.03884 10.78888 10.00803 -0.019017 0.032575 0.004105
1.67335 10.94363 9.74046 0.039178 -0.034220 -0.015282
1.00340 12.11166 10.09368 0.001860 0.035330 0.010815
1.70636 13.19347 10.63286 0.036376 -0.054559 0.002799
3.03720 12.99643 11.01741 -0.011357 0.012778 0.000320
3.69524 11.80021 10.73218 0.023526 -0.034862 -0.015482
1.46831 3.64597 10.05362 -0.015862 -0.006125 -0.013094
0.06748 3.06819 10.20821 0.026179 0.005484 -0.046135
12.54344 3.59437 9.18566 0.081998 -0.006468 0.013761
12.94535 4.30676 8.10779 -0.022808 -0.006077 -0.011694
0.88309 4.53186 7.86125 0.027794 -0.024887 0.038298
1.83863 4.18703 8.75428 -0.023460 -0.005618 -0.004869
11.05900 5.87089 7.89806 -0.069919 -0.019380 0.122159
10.85405 6.99705 6.98550 -0.011153 0.017970 0.007509
11.50066 6.71261 5.77413 0.006338 0.014468 -0.030289
12.28631 5.46912 5.96133 0.101110 -0.084707 -0.119740
11.37965 7.53869 4.65958 0.005777 -0.013657 0.011186
10.62121 8.68383 4.87738 -0.002672 0.026492 -0.047692
10.09701 9.01536 6.12824 -0.007148 0.008492 0.017239
10.17113 8.17907 7.22887 0.000655 0.000201 0.012201
9.32126 10.26289 6.00402 -0.037601 0.043722 0.086123
10.09008 9.66856 3.89945 0.019994 -0.010043 -0.074018
8.60732 11.69607 4.12531 -0.034584 0.025472 -0.036132
7.81344 11.58329 2.97973 0.013076 0.017976 0.029445
7.01896 12.65455 2.57142 -0.012626 -0.022753 -0.026107
7.02115 0.36946 3.32007 0.047890 -0.029403 0.041632
7.85983 0.49545 4.43251 -0.002152 -0.014092 -0.012734
8.65316 12.90574 4.82966 0.024752 0.014153 0.038265
5.57785 1.72950 1.92893 0.015667 -0.012110 0.063333
4.38992 2.45637 2.03733 -0.031569 0.020477 -0.053907
3.75013 2.86859 0.87089 0.001609 0.000902 0.066451
4.24478 2.55071 13.08769 -0.013224 0.006104 -0.080875
5.42911 1.81899 13.00395 0.008597 -0.005859 0.072899
6.13307 1.41449 0.68767 -0.016046 0.009532 -0.086605
12.03156 6.88522 10.91968 -0.025766 -0.014822 -0.001336
3.39470 8.49005 1.83097 0.001206 0.016564 -0.048347
6.16444 2.14974 8.81635 -0.003013 -0.001192 -0.015318
8.37187 7.44308 12.34068 0.023268 -0.001382 0.020248
13.37858 13.01373 4.36351 0.005625 -0.014118 -0.024042
12.25571 1.05480 10.87218 -0.006613 0.003046 -0.022094
6.70651 5.63120 4.87959 -0.007320 0.000350 0.002548
3.74590 9.66654 9.47059 -0.011459 0.007387 -0.006214
12.02669 5.03657 7.30485 0.009326 -0.024625 -0.022626
9.29963 10.57843 4.64341 0.022126 -0.020271 -0.018019
3.76789 11.09619 6.70724 -0.014596 -0.008734 0.010242
12.14517 4.87009 12.08241 0.000770 0.007972 -0.005730
12.50450 8.98683 10.04019 -0.017422 0.028549 -0.039178
3.09378 6.24057 2.43437 0.014974 -0.035130 0.050557
3.32128 10.49121 0.59678 0.008878 -0.002521 0.014794
12.22164 11.47396 12.61005 0.035176 0.035967 0.002828
7.74085 1.04677 10.16448 0.029481 -0.043806 0.033487
4.77347 3.82571 7.96119 -0.116540 0.035714 -0.108376
9.73043 5.74363 13.25856 0.130590 -0.023199 0.099057
6.45499 8.42039 11.38396 -0.037087 0.043343 -0.021105
10.93043 2.77025 2.59032 0.003233 -0.003050 -0.038695
11.93548 11.28420 5.01800 -0.006830 -0.021285 -0.022638
1.49041 1.27196 4.57602 -0.073385 -0.064509 0.073284
10.32553 13.31338 10.28256 0.030122 0.001404 -0.042248
2.22913 3.72034 11.02404 0.037937 0.008759 0.031229
1.20868 1.01112 10.84005 -0.042956 0.028841 0.002724
4.69757 4.42818 5.10573 -0.033462 -0.042275 -0.014951
8.16717 7.44305 4.85515 -0.064624 -0.010772 0.038172
2.00668 8.09868 9.14721 0.041503 -0.000150 -0.014503
5.91541 10.59932 9.37468 0.032581 0.046937 0.015234
6.19443 1.43969 3.13242 -0.030267 0.039570 -0.019563
10.50325 5.66444 8.97748 0.041260 -0.001405 -0.091479
13.04076 4.90667 5.18363 -0.104935 0.069777 0.100465
8.76313 10.88071 6.90931 0.033732 -0.046284 -0.049226
10.23437 9.68729 2.69094 -0.019292 0.014238 0.079784
1.31961 9.91479 11.91367 -0.007929 0.014692 -0.017233
1.04129 5.26651 0.46489 0.008291 -0.015022 0.019650
5.22058 10.36115 2.40147 -0.005835 -0.002646 0.014679
5.37318 11.62483 4.53223 0.000967 0.008277 0.022873
2.20360 9.21112 6.18136 0.002241 0.004467 -0.007119
2.06298 7.93599 4.05233 0.010319 0.007715 -0.018519
6.47915 11.56741 6.68537 -0.008284 0.006947 0.003902
7.50038 0.08921 7.68840 -0.004667 0.015121 0.012957
3.58874 1.72504 8.48717 0.005023 -0.000230 0.002923
2.56178 13.14843 7.48822 -0.002072 -0.010585 -0.003298
5.34324 6.19417 9.67367 -0.020759 -0.002647 -0.027193
8.91067 3.29896 11.83757 0.022402 0.007334 0.027500
10.28809 7.69412 0.75268 0.014652 0.008394 0.011212
12.03364 9.43131 0.82090 0.011529 0.007960 0.003706
10.11585 11.48548 11.01526 -0.007850 -0.008921 -0.010224
8.37396 9.74069 10.91374 -0.010628 -0.008486 -0.015537
1.24414 11.84752 0.10215 0.000049 0.004001 0.013543
1.80597 12.53676 2.42058 -0.002003 0.006039 0.029589
11.07082 13.06667 3.21927 -0.003373 -0.000664 -0.009215
10.51175 12.27708 0.94873 0.014800 -0.008107 -0.025455
1.45655 1.83614 7.60643 -0.009566 -0.003318 0.033549
10.90590 12.22254 7.67849 0.005704 -0.013676 -0.033399
9.77597 1.11379 11.91213 -0.000663 -0.004618 -0.006123
9.16247 1.89091 0.68667 -0.004125 -0.012766 -0.030796
13.28480 2.68322 1.61293 0.000272 0.000120 0.009184
0.45364 1.85760 12.88690 -0.007888 0.008100 0.032398
8.96668 4.06855 1.16138 -0.028446 0.014474 -0.002197
7.04904 5.24687 2.20894 -0.006163 0.003807 -0.013660
8.48468 4.13851 6.10485 0.020229 -0.016019 -0.003000
10.38690 2.90106 5.04792 -0.004686 0.006832 -0.000511
7.24720 9.10354 7.20333 -0.024084 0.007946 0.019540
3.13068 6.15309 7.15863 0.023599 -0.005490 -0.020091
1.09911 10.14186 9.28431 -0.014969 -0.006396 -0.006043
13.40449 12.13487 9.90266 -0.008360 -0.012455 -0.007659
3.56478 0.32933 11.53223 0.008003 -0.010415 -0.001644
4.73574 11.68172 11.02221 0.001142 0.004807 0.002927
13.20378 3.36681 11.18225 0.011800 0.022289 0.035070
11.48832 3.42813 9.39133 -0.046147 0.004155 -0.008564
1.15923 5.00989 6.92099 -0.026006 -0.003836 -0.001084
2.89084 4.40365 8.57387 -0.001290 -0.012113 0.012364
11.81687 7.28933 3.69161 -0.017327 0.010021 0.012882
9.71799 8.42456 8.19001 0.008086 -0.010261 -0.005896
7.79468 10.64446 2.42701 -0.013747 0.004592 -0.008807
6.36457 12.53897 1.70895 -0.007252 0.008876 -0.003082
7.84288 1.43206 4.98584 0.011122 -0.001946 0.006779
9.28326 13.00087 5.71145 0.008316 -0.011838 0.007481
3.99929 2.70278 3.02612 0.019862 -0.006825 -0.007510
2.83004 3.44940 0.95110 -0.000663 0.009377 -0.024313
5.84980 1.54250 12.03701 -0.012341 0.008134 -0.007983
7.06955 0.86412 0.60755 -0.001947 0.002352 0.026109
11.24719 6.63206 10.31070 -0.009087 -0.000155 -0.012799
3.72790 2.87761 12.18746 -0.008587 -0.001890 0.006765
-----------------------------------------------------------------------------------
total drift: -0.048442 -0.065189 0.028114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4743156935 eV
energy without entropy= -1428.5238003693 energy(sigma->0) = -1428.49081059
d Force = 0.6251454E-02[-0.195E-02, 0.145E-01] d Energy = 0.6282241E-02-0.308E-04
d Force = 0.3643265E+01[ 0.360E+01, 0.369E+01] d Ewald = 0.3643263E+01 0.127E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006282 1 .order -0.006251 -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 = 0.162E-04
gamma = 0.27035
trial = 0.84212
opt step = 0.74203 (harmonic = 0.74203) maximal distance =0.00371632
next E = -1428.474401 (d E = -0.00637)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.7533382E-04 (-0.1956880E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5141118 magnetization
free energy = -0.142847439240E+04 energy without entropy= -0.142852388285E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.3565974E-04 (-0.4905937E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5140594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7934
0.7934
free energy = -0.142847442806E+04 energy without entropy= -0.142852394629E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) : 0.6130183E-05 (-0.1583385E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5140594 magnetization
free energy = -0.142847442193E+04 energy without entropy= -0.142852394172E+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 -54.4088 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 -55.4111 28 -55.5191 29 -55.4835 30 -55.3300
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 -55.6897 59 -54.1681 60 -54.2649
61 -55.9723 62 -54.3760 63 -54.5507 64 -55.3978 65 -54.6581
66 -54.5004 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 -70.5903 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 -76.0785 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 -38.3963 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 -37.7073 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 -38.3133 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 : -0.3783 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 -22.4178 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
224 -5.6910 2.00000
225 -5.6737 2.00000
226 -5.6584 2.00000
227 -5.6157 2.00000
228 -5.5927 2.00000
229 -5.5549 2.00000
230 -5.5321 2.00000
231 -5.5106 2.00000
232 -5.5019 2.00000
233 -5.4912 2.00000
234 -5.4394 2.00000
235 -5.4270 2.00000
236 -5.3785 2.00000
237 -5.3519 2.00000
238 -5.3313 2.00000
239 -5.3060 2.00000
240 -5.2874 2.00000
241 -5.2628 2.00000
242 -5.2323 2.00000
243 -5.2175 2.00000
244 -5.1878 2.00000
245 -5.1667 2.00000
246 -5.1536 2.00000
247 -5.0975 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
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.131 -4.361 -0.448 -0.026 -0.311 -0.105 -0.003 -0.069
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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 -3819.70051 91.46144 -2995.47024 -202.76676 2251.25519 1109.36355
Hartree 5990.81444 9655.56304 6509.45924 -324.06689 1149.68805 215.36362
E(xc) -2772.78031 -2774.63147 -2772.45667 0.98614 5.77392 4.75383
Local -10805.99967-18472.60840-12207.66482 553.33280 -3330.29289 -1248.09403
n-local -1260.35097 -1259.01846 -1258.16624 -8.25726 0.01808 -5.70933
augment 137.05762 139.30377 140.80475 -0.35230 2.30020 0.31498
Kinetic 11611.68258 11705.10966 11665.17442 -16.39192 -80.42408 -68.04456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9777279 -14.5213416 -18.0204767 2.4838079 -1.6815267 7.9480580
in kB -12.4389358 -9.5180012 -11.8115063 1.6280098 -1.1021553 5.2095479
external PRESSURE = -11.2561478 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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0.244E+02 -.179E+02 -.570E+02 -.268E+02 0.193E+02 0.622E+02 0.242E+01 -.138E+01 -.521E+01 0.299E-03 -.161E-03 -.363E-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 0.178E-03 -.817E-04 -.448E-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 -.171E-03 0.353E-03 -.565E-03
0.303E-01 -.462E+02 -.372E+02 -.145E+00 0.513E+02 0.402E+02 0.125E+00 -.507E+01 -.295E+01 0.370E-03 0.333E-03 0.195E-03
-.275E+02 -.339E+02 -.467E+02 0.308E+02 0.344E+02 0.515E+02 -.334E+01 -.502E+00 -.478E+01 0.472E-03 0.129E-04 0.421E-03
0.381E+02 -.158E+02 -.446E+02 -.402E+02 0.172E+02 0.499E+02 0.210E+01 -.135E+01 -.533E+01 0.260E-03 -.173E-03 -.281E-03
0.440E+02 -.293E+02 -.181E+02 -.488E+02 0.324E+02 0.186E+02 0.484E+01 -.308E+01 -.452E+00 0.186E-03 -.264E-03 -.534E-03
-.146E+02 0.258E+02 0.249E+02 0.169E+02 -.273E+02 -.300E+02 -.223E+01 0.151E+01 0.507E+01 -.317E-03 0.305E-03 0.383E-03
-.399E+02 0.357E+02 0.209E+02 0.449E+02 -.387E+02 -.214E+02 -.494E+01 0.292E+01 0.492E+00 -.437E-06 0.517E-04 0.377E-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 -.271E-03 0.105E-03 -.235E-03
0.900E+01 -.182E+02 0.177E+02 -.119E+02 0.201E+02 -.225E+02 0.289E+01 -.184E+01 0.486E+01 -.886E-04 0.544E-04 0.305E-03
-----------------------------------------------------------------------------------------------
0.830E+01 0.454E+01 0.604E+02 -.483E-12 -.227E-12 0.583E-12 -.835E+01 -.460E+01 -.604E+02 0.441E-02 -.395E-02 -.930E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57094 5.99152 11.83551 -0.028641 0.006949 -0.025533
0.26593 6.68874 12.46433 0.002556 -0.005756 0.001248
0.35434 7.96293 11.88615 -0.017308 0.003648 -0.018626
12.74628 8.08013 10.82382 -0.021117 -0.045323 0.013016
1.27598 8.90725 12.31961 0.025512 -0.030723 0.030389
2.08685 8.48881 13.36716 0.014473 0.016391 -0.012409
2.04542 7.20566 0.45573 0.026883 -0.010603 0.015813
1.13873 6.25268 0.01166 -0.001987 0.006800 -0.012571
2.89490 7.17258 1.67099 0.005746 0.024592 -0.005123
3.01460 9.31798 0.73734 -0.000141 -0.034885 0.011441
3.65158 9.06596 3.10340 0.037929 0.012337 -0.017302
4.58448 10.09125 3.24169 -0.019757 0.000113 0.053440
4.66535 10.80339 4.43983 0.030310 0.017357 -0.038042
3.81025 10.46873 5.48731 -0.026772 -0.004279 0.025855
2.88189 9.42815 5.35581 0.020341 0.013595 -0.027166
2.80348 8.72783 4.16609 -0.043197 -0.021648 0.050803
4.44698 12.27023 7.00584 0.023842 -0.008751 -0.014153
5.83522 12.37242 7.03274 0.004058 0.028163 0.017187
6.41627 0.03258 7.60460 0.008394 -0.034200 -0.018742
5.60502 1.03828 8.13129 0.011858 0.039990 0.018076
4.21274 0.94358 8.06022 -0.008664 -0.032610 -0.018179
3.63925 13.29114 7.49243 -0.019900 0.025310 0.015768
7.15846 2.06156 9.82507 -0.044222 0.066686 -0.023033
7.27378 3.43091 10.39690 0.001728 0.023026 0.014744
6.31284 4.24487 9.78928 -0.010326 -0.039747 -0.026523
5.62841 3.44936 8.74885 0.111226 -0.056443 0.087387
6.10486 5.57380 10.14204 0.015966 0.029223 0.027364
6.97782 6.05786 11.10733 0.002602 -0.013400 -0.000993
7.95912 5.25199 11.69005 0.008565 0.031555 0.021832
8.13229 3.90868 11.37988 -0.014688 -0.018066 -0.014873
8.81256 6.10518 12.54286 -0.117757 0.050097 -0.081085
7.16861 7.45119 11.59200 0.035988 -0.061068 0.006054
9.22982 8.56385 12.53081 0.019374 0.005174 0.014337
10.26802 8.50421 0.03208 -0.018828 0.008863 -0.025552
11.25801 9.47628 0.05780 0.039842 -0.002532 0.032530
11.19495 10.53006 12.61902 -0.049705 -0.027662 -0.019206
10.15772 10.63537 11.69343 0.019951 -0.007472 0.004851
9.17756 9.65065 11.64351 -0.026601 0.000428 -0.031528
12.57850 11.97421 0.39381 0.028768 -0.022002 -0.049162
0.44749 12.10601 0.79954 -0.021957 0.027386 0.065519
0.76262 12.50347 2.10515 0.052920 -0.016252 -0.029177
13.20245 12.80052 2.96377 -0.036268 0.001403 0.038731
11.86780 12.77578 2.53593 0.047578 -0.018542 -0.041341
11.55237 12.34733 1.26282 -0.057105 0.028479 0.043339
12.54376 12.31820 5.25809 0.002121 -0.002417 0.011804
12.59364 13.03302 6.53854 0.012621 0.003637 -0.046057
0.17633 0.48335 6.50563 -0.011450 0.013640 0.052991
0.66137 0.53504 5.08101 0.068088 0.060678 -0.014993
0.59253 1.17370 7.64155 0.014159 0.001291 -0.045794
13.29301 0.96791 8.75614 -0.025652 0.005020 0.049146
12.12998 0.20211 8.73348 0.019678 0.000846 -0.051809
11.76887 12.88982 7.64269 -0.019173 0.021109 0.052779
11.43399 0.30705 10.02900 -0.023651 -0.000253 0.008209
0.02119 1.49494 10.20441 0.015507 -0.015511 0.012703
11.89234 1.47436 12.18742 0.039652 0.020301 0.022841
10.54321 1.48668 12.58854 -0.037943 -0.026602 -0.057880
10.20937 1.92987 0.38705 0.043288 0.027443 0.049688
11.18071 2.39626 1.27521 -0.037176 -0.008141 -0.009461
12.52511 2.36386 0.89733 0.039488 0.023848 0.053507
12.86682 1.89530 13.11204 -0.033132 -0.012859 -0.032405
9.78175 3.38428 3.03908 -0.045957 0.035291 0.008499
8.83224 4.03111 2.23911 0.064569 -0.041001 0.008874
7.76587 4.71101 2.83288 -0.060156 0.041761 0.004383
7.63228 4.75328 4.21942 0.034404 -0.020815 0.028930
8.57757 4.09039 5.01731 -0.055712 0.040758 -0.032519
9.63800 3.40668 4.43554 0.053135 -0.032695 -0.004772
5.39580 5.37734 5.39261 0.021884 0.010694 -0.007219
5.11948 6.51844 6.34096 0.021077 -0.011411 -0.018540
6.22887 7.37305 6.32887 -0.033736 0.017532 0.036044
7.17216 6.88457 5.29807 0.037604 0.017487 -0.018446
6.37212 8.45325 7.19848 0.037426 -0.017476 -0.045370
5.30295 8.66016 8.05893 -0.021221 0.005983 0.012755
4.14900 7.87448 8.02134 0.010874 -0.016595 -0.031580
4.02692 6.77032 7.17265 -0.037705 0.016138 0.026619
3.14566 8.49914 8.93356 -0.009441 -0.020688 -0.017660
5.10375 9.75968 9.03440 -0.027564 -0.022397 -0.008257
3.03876 10.78896 10.00815 -0.016122 0.028530 0.001529
1.67344 10.94372 9.74057 0.034395 -0.033912 -0.015640
1.00352 12.11177 10.09376 -0.001110 0.031126 0.008737
1.70637 13.19347 10.63288 0.032925 -0.049774 0.001956
3.03708 12.99641 11.01735 -0.009575 0.012862 0.001022
3.69510 11.80020 10.73216 0.024227 -0.032362 -0.013876
1.46803 3.64601 10.05337 -0.004840 -0.006058 -0.001529
0.06741 3.06815 10.20814 0.024358 0.006043 -0.040610
12.54353 3.59440 9.18576 0.070951 -0.007600 0.012135
12.94540 4.30681 8.10790 -0.021623 -0.004617 -0.014997
0.88319 4.53196 7.86120 0.026066 -0.025087 0.036905
1.83866 4.18717 8.75424 -0.024423 -0.006771 -0.005947
11.05881 5.87094 7.89854 -0.056448 -0.016801 0.094147
10.85398 6.99707 6.98555 -0.009107 0.016241 0.007060
11.50075 6.71251 5.77405 0.004372 0.014817 -0.026725
12.28670 5.46889 5.96099 0.078997 -0.068092 -0.096874
11.37975 7.53857 4.65942 0.003122 -0.010124 0.013552
10.62125 8.68384 4.87722 -0.002892 0.023522 -0.040477
10.09690 9.01544 6.12820 -0.004726 0.006078 0.017619
10.17104 8.17919 7.22899 0.002451 -0.001873 0.007171
9.32107 10.26311 6.00426 -0.027734 0.032546 0.069080
10.09019 9.66844 3.89923 0.016034 -0.006816 -0.060237
8.60724 11.69607 4.12530 -0.030413 0.021986 -0.033509
7.81352 11.58327 2.97983 0.011244 0.016811 0.026040
7.01913 12.65449 2.57157 -0.015164 -0.019533 -0.027246
7.02116 0.36942 3.32008 0.044153 -0.025591 0.038990
7.85973 0.49546 4.43238 -0.001285 -0.012815 -0.010772
8.65300 12.90577 4.82946 0.025410 0.012217 0.038798
5.57784 1.72951 1.92895 0.013425 -0.010605 0.057030
4.38982 2.45643 2.03746 -0.026520 0.017085 -0.053125
3.75014 2.86858 0.87108 0.001957 0.000720 0.058301
4.24490 2.55064 13.08778 -0.014050 0.006752 -0.075907
5.42923 1.81892 13.00387 0.005790 -0.004302 0.069109
6.13310 1.41449 0.68751 -0.015504 0.009421 -0.076696
12.03183 6.88519 10.91982 -0.028662 -0.013127 -0.004360
3.39458 8.49013 1.83062 0.003335 0.012982 -0.036023
6.16442 2.14967 8.81647 -0.001901 0.000672 -0.015134
8.37185 7.44305 12.34069 0.020827 -0.001026 0.017432
13.37850 13.01390 4.36332 0.006527 -0.016015 -0.018179
12.25571 1.05466 10.87222 -0.006263 0.005373 -0.020057
6.70663 5.63124 4.87960 -0.009004 -0.000411 0.001890
3.74575 9.66658 9.47072 -0.006662 0.005119 -0.008413
12.02685 5.03663 7.30492 0.005666 -0.024404 -0.020242
9.29958 10.57835 4.64336 0.020569 -0.016179 -0.014758
3.76781 11.09614 6.70739 -0.011148 -0.006717 0.005800
12.14520 4.87010 12.08243 -0.000223 0.005583 -0.005162
12.50460 8.98687 10.04030 -0.017030 0.023283 -0.035634
3.09371 6.24052 2.43422 0.014390 -0.029476 0.047086
3.32130 10.49123 0.59677 0.007369 -0.002533 0.013205
12.22183 11.47409 12.61001 0.027081 0.029409 0.004739
7.74076 1.04678 10.16429 0.027152 -0.037787 0.033021
4.77367 3.82571 7.96138 -0.103590 0.030284 -0.096548
9.73020 5.74360 13.25838 0.115681 -0.018441 0.087806
6.45512 8.42034 11.38409 -0.034031 0.038029 -0.020759
10.93030 2.77020 2.59013 0.006653 -0.002077 -0.030553
11.93541 11.28425 5.01816 -0.004296 -0.019060 -0.023310
1.49043 1.27197 4.57581 -0.063837 -0.055845 0.067642
10.32546 13.31343 10.28282 0.026451 -0.000520 -0.042135
2.22895 3.72030 11.02391 0.033577 0.008194 0.025788
1.20847 1.01120 10.83981 -0.034741 0.025287 0.007056
4.69757 4.42822 5.10581 -0.028942 -0.037433 -0.014391
8.16733 7.44297 4.85499 -0.058124 -0.006792 0.035842
2.00657 8.09878 9.14730 0.037359 -0.002549 -0.014339
5.91549 10.59922 9.37461 0.026184 0.042076 0.014369
6.19432 1.43979 3.13235 -0.025344 0.034020 -0.016194
10.50310 5.66457 8.97772 0.037711 -0.004271 -0.082475
13.04093 4.90665 5.18343 -0.093625 0.060191 0.090153
8.76305 10.88081 6.90947 0.029949 -0.041256 -0.044289
10.23446 9.68715 2.69085 -0.018582 0.015210 0.070675
1.31965 9.91471 11.91374 -0.007640 0.015119 -0.017041
1.04125 5.26660 0.46479 0.007945 -0.015449 0.019600
5.22079 10.36125 2.40118 -0.008633 -0.003996 0.017742
5.37320 11.62483 4.53210 0.000069 0.006994 0.022838
2.20339 9.21103 6.18163 0.005408 0.005458 -0.010772
2.06297 7.93601 4.05248 0.009668 0.006784 -0.019232
6.47925 11.56731 6.68532 -0.008840 0.007582 0.004210
7.50035 0.08910 7.68830 -0.003701 0.015491 0.013317
3.58861 1.72512 8.48720 0.006436 -0.001243 0.002334
2.56179 13.14851 7.48825 -0.002051 -0.010953 -0.003455
5.34344 6.19408 9.67388 -0.022241 -0.000631 -0.027905
8.91042 3.29902 11.83735 0.024306 0.005376 0.028434
10.28799 7.69410 0.75259 0.015028 0.007597 0.011748
12.03334 9.43130 0.82063 0.015052 0.007237 0.007597
10.11592 11.48547 11.01538 -0.008342 -0.007696 -0.011649
8.37426 9.74070 10.91407 -0.014370 -0.007740 -0.019260
1.24434 11.84745 0.10192 -0.002906 0.004749 0.015701
1.80582 12.53670 2.42035 0.000340 0.006284 0.030460
11.07060 13.06674 3.21951 0.000356 -0.001767 -0.011974
10.51185 12.27715 0.94897 0.012010 -0.008545 -0.026845
1.45657 1.83612 7.60627 -0.009090 -0.002739 0.032765
10.90579 12.22253 7.67865 0.007271 -0.011894 -0.032550
9.77620 1.11391 11.91234 -0.004170 -0.006038 -0.008567
9.16239 1.89099 0.68691 -0.002743 -0.012998 -0.031717
13.28454 2.68312 1.61268 0.004186 0.001581 0.012021
0.45369 1.85755 12.88668 -0.007561 0.008244 0.032744
8.96686 4.06845 1.16132 -0.028648 0.014801 -0.001164
7.04918 5.24677 2.20914 -0.007526 0.004826 -0.015352
8.48453 4.13862 6.10489 0.020714 -0.016347 -0.003318
10.38675 2.90114 5.04774 -0.002104 0.005042 0.002381
7.24731 9.10349 7.20323 -0.023721 0.007718 0.019171
3.13062 6.15314 7.15872 0.022412 -0.005461 -0.019536
1.09929 10.14197 9.28439 -0.016728 -0.007494 -0.006800
13.40467 12.13494 9.90274 -0.010627 -0.012413 -0.008179
3.56459 0.32921 11.53212 0.010615 -0.007137 0.000309
4.73549 11.68170 11.02211 0.005408 0.004771 0.004315
13.20353 3.36679 11.18236 0.015061 0.020174 0.029373
11.48818 3.42801 9.39149 -0.038429 0.005865 -0.010743
1.15946 5.00993 6.92094 -0.027285 -0.003877 -0.000749
2.89084 4.40376 8.57371 -0.000321 -0.012704 0.013885
11.81704 7.28924 3.69140 -0.018365 0.010483 0.015193
9.71786 8.42466 8.19022 0.009475 -0.010698 -0.008894
7.79478 10.64450 2.42711 -0.014066 0.002833 -0.010025
6.36480 12.53897 1.70924 -0.010340 0.007944 -0.007745
7.84281 1.43197 4.98574 0.011151 0.000284 0.008025
9.28299 13.00090 5.71110 0.011905 -0.011079 0.012540
3.99908 2.70287 3.02625 0.021271 -0.007642 -0.008650
2.83001 3.44936 0.95130 0.000045 0.009060 -0.025312
5.85000 1.54238 12.03686 -0.014431 0.009410 -0.004856
7.06958 0.86410 0.60735 -0.002330 0.002451 0.026991
11.24754 6.63212 10.31100 -0.014136 -0.001005 -0.016352
3.72811 2.87753 12.18763 -0.010979 -0.000622 0.003969
-----------------------------------------------------------------------------------
total drift: -0.045542 -0.064457 0.031755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4744219296 eV
energy without entropy= -1428.5239417194 energy(sigma->0) = -1428.49092853
d Force = 0.1170337E-03[ 0.238E-05, 0.232E-03] d Energy = 0.1062361E-03 0.108E-04
d Force =-0.4284049E+00[-0.429E+00,-0.428E+00] d Ewald =-0.4284051E+00 0.139E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2397322E-02 (-0.5386121E-01)
number of electron 692.0000045 magnetization
augmentation part 29.5126104 magnetization
free energy = -0.142847682538E+04 energy without entropy= -0.142852614473E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.1100159E-02 (-0.1465873E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5126294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
0.9342
free energy = -0.142847792554E+04 energy without entropy= -0.142852723098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1283566E-03 (-0.4481464E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5123939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
1.0132 1.7475
free energy = -0.142847779718E+04 energy without entropy= -0.142852705850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.8751624E-05 (-0.2949251E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5125562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
2.1811 0.9570 0.9570
free energy = -0.142847778843E+04 energy without entropy= -0.142852709012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.3064342E-05 (-0.5861700E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5125562 magnetization
free energy = -0.142847779150E+04 energy without entropy= -0.142852702320E+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 -55.2309 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 -54.2904 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 -55.5179 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
51 -55.2431 52 -55.1893 53 -56.9311 54 -57.4799 55 -55.3617
56 -54.1952 57 -54.2829 58 -55.6866 59 -54.1679 60 -54.2633
61 -55.9701 62 -54.3766 63 -54.5530 64 -55.3994 65 -54.6592
66 -54.5019 67 -57.2056 68 -55.3829 69 -55.3840 70 -57.2718
71 -55.2231 72 -55.3272 73 -55.3731 74 -55.3040 75 -57.3131
76 -57.1628 77 -55.3014 78 -54.1624 79 -54.2156 80 -55.7393
81 -54.1240 82 -54.1788 83 -56.4429 84 -55.0125 85 -55.0065
86 -56.0242 87 -55.1673 88 -54.6089 89 -57.8490 90 -55.5777
91 -55.5830 92 -57.6943 93 -55.3933 94 -55.4205 95 -55.4013
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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 -3821.70790 88.33927 -2992.60892 -201.55325 2251.67005 1112.80855
Hartree 5989.40547 9653.90050 6510.57956 -324.84191 1149.47811 216.17525
E(xc) -2772.73578 -2774.58884 -2772.40503 0.99366 5.77475 4.77491
Local -10802.75898-18468.21672-12211.25342 553.43916 -3330.33726 -1251.79019
n-local -1260.24898 -1258.93312 -1258.12341 -8.27884 -0.01905 -5.44446
augment 137.06058 139.31143 140.80130 -0.35508 2.30028 0.29717
Kinetic 11611.31190 11704.94237 11664.81143 -16.64331 -80.37922 -70.11518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3746162 -14.9460168 -17.8994028 2.7604254 -1.5123433 6.7060459
in kB -12.6990760 -9.7963542 -11.7321485 1.8093185 -0.9912641 4.3954721
external PRESSURE = -11.4091929 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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0.653E+02 0.124E+02 -.880E+01 -.708E+02 -.126E+02 0.103E+02 0.556E+01 0.235E+00 -.158E+01 -.121E-02 0.203E-03 0.231E-03
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-----------------------------------------------------------------------------------------------
0.840E+01 0.449E+01 0.605E+02 -.956E-12 -.298E-12 0.224E-12 -.843E+01 -.456E+01 -.604E+02 -.152E-01 0.912E-02 -.263E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57048 5.99166 11.83507 -0.026949 -0.006984 -0.014880
0.26617 6.68832 12.46454 -0.018233 0.013331 -0.024746
0.35395 7.96279 11.88590 -0.011793 -0.006587 -0.010517
12.74543 8.07978 10.82349 -0.026289 -0.011640 -0.013810
1.27607 8.90701 12.31939 0.018206 -0.007100 0.013353
2.08734 8.48883 13.36662 0.025324 -0.007491 0.018482
2.04621 7.20543 0.45595 0.017439 -0.003211 0.003725
1.13909 6.25243 0.01188 0.002455 -0.001079 -0.003054
2.89559 7.17279 1.67164 0.006463 -0.013309 0.013879
3.01522 9.31744 0.73791 -0.004538 -0.002594 -0.008801
3.65210 9.06612 3.10399 -0.001228 -0.015662 0.001792
4.58387 10.09132 3.24330 0.011070 0.004229 0.003211
4.66553 10.80389 4.43997 0.005065 0.011651 0.006193
3.80998 10.46884 5.48747 0.009061 0.015005 -0.005449
2.88250 9.42850 5.35476 -0.007907 0.006254 0.016343
2.80303 8.72757 4.16640 -0.006184 -0.010462 0.005700
4.44707 12.27008 7.00580 0.002949 0.012601 -0.008145
5.83495 12.37310 7.03308 0.014226 -0.005507 0.001657
6.41643 0.03244 7.60454 0.003264 0.007303 0.002549
5.60505 1.03872 8.13122 0.017719 0.004376 0.000496
4.21278 0.94292 8.05986 -0.003105 0.005846 0.001684
3.63895 13.29123 7.49254 -0.008801 -0.011027 -0.002105
7.15864 2.06193 9.82537 -0.003012 -0.006115 0.001545
7.27413 3.43117 10.39758 -0.015245 0.011910 -0.008100
6.31245 4.24417 9.78865 -0.003785 0.007039 -0.001052
5.62823 3.44913 8.74846 0.001742 -0.013587 -0.017592
6.10419 5.57391 10.14154 0.015084 0.008187 0.017109
6.97735 6.05762 11.10699 0.018101 -0.003092 0.014772
7.95946 5.25267 11.69080 0.000637 -0.009283 0.002162
8.13288 3.90862 11.38060 -0.009832 0.000511 -0.003104
8.81294 6.10558 12.54320 -0.002097 0.015548 0.015147
7.16837 7.45098 11.59176 -0.003497 0.003594 -0.005838
9.23021 8.56412 12.53090 0.000104 0.016698 -0.010649
10.26832 8.50456 0.03210 0.004053 0.006877 -0.003183
11.25928 9.47630 0.05872 0.000076 -0.004792 -0.000783
11.19453 10.52939 12.61852 -0.017081 -0.022831 0.018151
10.15755 10.63504 11.69306 -0.005126 -0.009223 -0.014692
9.17651 9.65057 11.64229 0.001412 -0.003158 -0.005085
12.57878 11.97437 0.39326 -0.027366 -0.010746 -0.002721
0.44687 12.10669 0.80105 0.011698 0.007900 0.012454
0.76353 12.50345 2.10583 0.004364 -0.001295 0.011482
13.20225 12.80027 2.96474 0.023405 -0.008006 -0.005336
11.86881 12.77538 2.53477 0.001036 0.000247 0.010663
11.55159 12.34757 1.26262 -0.001640 0.007626 -0.007195
12.54353 12.31807 5.25778 0.013590 -0.008634 0.000964
12.59374 13.03335 6.53739 -0.018387 -0.002870 0.013783
0.17599 0.48392 6.50672 -0.006732 -0.003439 0.007072
0.66157 0.53525 5.08202 -0.002982 -0.003209 0.021753
0.59252 1.17379 7.64211 -0.003750 0.005342 -0.008939
13.29218 0.96836 8.75706 0.016265 0.007161 0.000866
12.12993 0.20203 8.73216 0.017397 0.022047 0.005864
11.76890 12.88986 7.64211 -0.006271 0.016066 0.013410
11.43410 0.30712 10.02802 -0.001912 0.009635 0.008942
0.02118 1.49539 10.20511 0.011466 -0.030456 0.003063
11.89257 1.47479 12.18761 -0.010609 0.001777 -0.006048
10.54238 1.48609 12.58715 0.008732 0.002155 0.000687
10.21007 1.92997 0.38689 0.008201 0.005233 0.003664
11.18037 2.39643 1.27514 0.022298 0.001830 0.013485
12.52588 2.36448 0.89884 -0.003427 0.000719 -0.001544
12.86617 1.89544 13.11240 -0.002728 0.006185 0.008242
9.78136 3.38465 3.03899 -0.000120 0.007837 0.027605
8.83240 4.03107 2.23932 0.003160 -0.001129 0.008653
7.76468 4.71193 2.83256 0.002194 -0.001823 0.011823
7.63247 4.75318 4.21952 -0.001565 0.007134 0.000632
8.57733 4.09063 5.01676 0.002847 0.000937 -0.013691
9.63905 3.40606 4.43561 -0.007478 0.007134 -0.001038
5.39581 5.37698 5.39251 0.008759 -0.016728 -0.022317
5.12011 6.51806 6.34040 -0.024410 -0.004208 0.012164
6.22833 7.37354 6.32941 -0.015461 -0.008039 0.005786
7.17144 6.88475 5.29835 0.005902 -0.000591 0.002445
6.37194 8.45345 7.19855 0.012021 -0.008682 -0.020660
5.30240 8.66042 8.05928 0.020973 -0.002854 -0.020577
4.14917 7.87411 8.02033 0.000622 0.001039 -0.007492
4.02705 6.77003 7.17214 -0.016036 0.010644 0.009185
3.14616 8.49877 8.93286 -0.002808 -0.015939 -0.019680
5.10381 9.75987 9.03419 -0.010555 0.006752 0.012642
3.03886 10.78903 10.00770 -0.001499 0.014047 0.001233
1.67354 10.94296 9.73999 0.006855 0.004557 -0.005200
1.00306 12.11178 10.09359 0.016065 -0.004908 -0.001600
1.70677 13.19282 10.63284 0.015514 -0.018043 0.009638
3.03741 12.99665 11.01758 0.015786 -0.018735 -0.004081
3.69594 11.79981 10.73203 0.003661 -0.000427 -0.005903
1.46902 3.64580 10.05429 -0.018541 -0.002070 -0.021274
0.06797 3.06837 10.20789 0.029000 0.003925 -0.016054
12.54411 3.59420 9.18552 0.045368 -0.002811 0.009683
12.94493 4.30656 8.10730 -0.004334 -0.010287 -0.000041
0.88314 4.53128 7.86184 -0.004823 -0.005675 -0.005279
1.83824 4.18657 8.75431 0.020312 -0.009523 0.027098
11.05878 5.87056 7.89793 -0.014225 0.000489 0.014918
10.85413 6.99720 6.98546 0.000033 -0.001624 0.002393
11.50047 6.71307 5.77403 0.009482 -0.006939 -0.005152
12.28624 5.46888 5.96105 -0.013583 0.007163 -0.010037
11.37943 7.53890 4.66019 0.002012 0.000687 -0.007603
10.62108 8.68412 4.87730 -0.001242 0.020129 -0.028781
10.09727 9.01523 6.12856 -0.006576 0.016245 -0.010605
10.17142 8.17873 7.22862 -0.003531 0.010217 0.016969
9.32141 10.26271 6.00426 -0.000346 0.005081 0.018124
10.08999 9.66880 3.89931 0.010889 -0.012666 0.017341
8.60716 11.69635 4.12492 -0.007894 0.025233 0.006737
7.81336 11.58357 2.97980 -0.005304 0.003754 -0.002633
7.01832 12.65445 2.57066 0.005980 -0.010821 0.002964
7.02169 0.36923 3.32055 0.018945 -0.031088 0.003363
7.86008 0.49527 4.43272 0.013840 -0.002628 0.015159
8.65391 12.90581 4.83071 0.005725 0.005055 0.005598
5.57802 1.72933 1.92960 0.011732 -0.008752 0.006269
4.38984 2.45643 2.03628 -0.008481 0.006394 0.005381
3.75013 2.86865 0.87113 -0.007853 0.007316 -0.013426
4.24428 2.55099 13.08649 -0.005645 -0.000710 -0.000978
5.42885 1.81910 13.00503 -0.012252 0.006488 -0.010110
6.13278 1.41462 0.68711 0.000120 -0.000219 -0.003801
12.03045 6.88512 10.91923 -0.018278 -0.011215 0.001546
3.39508 8.49000 1.83147 0.004051 0.018863 -0.053142
6.16447 2.14995 8.81585 0.005553 0.003461 -0.000547
8.37220 7.44316 12.34089 0.012158 -0.009870 0.014268
13.37887 13.01306 4.36381 0.000656 -0.003215 -0.014809
12.25565 1.05523 10.87182 -0.003975 0.002889 -0.010794
6.70606 5.63108 4.87957 0.006613 -0.001871 0.003340
3.74625 9.66650 9.47014 -0.020381 0.012046 -0.002149
12.02633 5.03608 7.30441 0.005794 -0.022064 -0.013145
9.30004 10.57844 4.64336 0.003950 -0.005746 -0.020066
3.76796 11.09625 6.70689 -0.018250 -0.006884 0.025162
12.14511 4.87012 12.08230 -0.000184 0.010315 -0.009717
12.50399 8.98702 10.03944 -0.007384 -0.011475 -0.005021
3.09414 6.24033 2.43541 0.007112 0.002342 0.020364
3.32131 10.49112 0.59697 0.006810 -0.024009 0.021564
12.22147 11.47398 12.61023 0.035692 0.028087 -0.018236
7.74147 1.04625 10.16544 -0.024741 0.042020 -0.001383
4.77162 3.82610 7.95945 0.026051 -0.024997 0.023784
9.73251 5.74349 13.26017 -0.022599 0.031675 -0.020971
6.45423 8.42100 11.38333 0.021598 -0.033345 -0.001624
10.93086 2.77036 2.59043 -0.026864 0.005892 -0.043018
11.93560 11.28382 5.01724 -0.005227 -0.010881 -0.012038
1.48952 1.27123 4.57744 0.013563 0.012057 0.019230
10.32606 13.31322 10.28130 -0.001183 -0.009639 -0.029525
2.23006 3.72055 11.02473 0.025283 0.007398 0.015521
1.20881 1.01124 10.84080 -0.041122 0.010624 -0.006303
4.69721 4.42758 5.10533 -0.009559 -0.007189 -0.002396
8.16597 7.44318 4.85604 -0.010872 0.015461 0.011082
2.00744 8.09837 9.14677 0.018836 -0.006800 -0.008670
5.91552 10.60013 9.37507 0.002122 0.007287 -0.004905
6.19441 1.43984 3.13239 -0.016539 0.029307 0.000940
10.50413 5.66403 8.97576 -0.020108 -0.019752 0.024274
13.03910 4.90749 5.18533 0.019530 -0.020974 -0.033445
8.76372 10.87993 6.90831 -0.011045 0.002740 0.024037
10.23387 9.68785 2.69206 -0.003870 0.011486 -0.024284
1.31942 9.91520 11.91324 -0.007700 -0.007918 -0.006867
1.04148 5.26607 0.46542 0.008921 -0.002397 0.013097
5.21990 10.36083 2.40248 -0.004895 -0.001491 0.015359
5.37310 11.62491 4.53288 0.010113 0.017385 0.019281
2.20424 9.21143 6.18048 -0.001226 0.004392 -0.002049
2.06313 7.93602 4.05168 -0.002284 -0.003293 -0.013399
6.47878 11.56778 6.68556 -0.008282 0.008372 0.004520
7.50043 0.08970 7.68884 -0.003517 0.010269 0.010150
3.58915 1.72481 8.48713 0.004329 -0.002987 0.000519
2.56172 13.14807 7.48810 -0.007629 -0.008302 -0.001585
5.34239 6.19442 9.67277 -0.005202 -0.012814 -0.016316
8.91163 3.29885 11.83853 0.006395 0.017503 0.016986
10.28858 7.69427 0.75306 0.009418 0.016008 -0.000433
12.03463 9.43143 0.82172 0.010194 0.009469 0.001624
10.11556 11.48539 11.01476 -0.003288 -0.014923 -0.002205
8.37297 9.74057 10.91262 -0.004999 -0.009686 -0.009351
1.24356 11.84780 0.10299 -0.004591 0.006772 0.019998
1.80640 12.53698 2.42162 0.004958 0.004150 0.025655
11.07143 13.06643 3.21847 0.003311 -0.002975 -0.013210
10.51164 12.27677 0.94775 0.004106 -0.004396 -0.019823
1.45637 1.83616 7.60728 -0.003231 -0.000062 0.029878
10.90629 12.22240 7.67766 -0.000335 -0.015994 -0.029125
9.77529 1.11337 11.91147 -0.007979 -0.008459 -0.013608
9.16265 1.89050 0.68561 0.002272 -0.009405 -0.024475
13.28555 2.68350 1.61376 0.004615 0.002389 0.015027
0.45341 1.85786 12.88792 -0.012794 0.005865 0.026755
8.96583 4.06900 1.16151 -0.020623 0.010525 -0.004337
7.04856 5.24720 2.20821 -0.013474 0.008751 -0.014893
8.48534 4.13799 6.10469 0.014617 -0.011793 -0.010851
10.38727 2.90090 5.04845 0.001303 0.002667 0.000422
7.24661 9.10378 7.20384 -0.012237 0.012843 0.015750
3.13113 6.15290 7.15813 0.012461 -0.011379 -0.018810
1.09838 10.14147 9.28400 -0.006285 -0.003375 -0.003891
13.40387 12.13452 9.90235 0.003290 -0.009668 -0.004186
3.56545 0.32957 11.53251 0.000047 -0.016631 -0.006426
4.73648 11.68185 11.02253 -0.003764 0.000942 -0.001187
13.20466 3.36710 11.18233 0.009885 0.020635 0.027127
11.48819 3.42852 9.39075 -0.025944 0.001715 -0.006015
1.15825 5.00971 6.92111 -0.019319 -0.009296 0.009022
2.89083 4.40319 8.57448 -0.008956 -0.012148 0.008114
11.81619 7.28970 3.69240 -0.010493 0.005728 0.000903
9.71848 8.42418 8.18931 0.000625 -0.006716 0.009552
7.79423 10.64438 2.42661 -0.010279 0.018197 0.003282
6.36381 12.53907 1.70805 -0.003295 0.009899 0.003591
7.84321 1.43232 4.98620 0.009013 -0.013748 -0.002335
9.28413 13.00065 5.71254 0.005350 -0.012140 0.002764
4.00011 2.70244 3.02565 0.014789 -0.003364 -0.011659
2.83013 3.44963 0.95025 -0.002391 0.010038 -0.016054
5.84909 1.54296 12.03736 -0.011209 0.007669 0.002861
7.06944 0.86420 0.60844 -0.003906 0.003820 0.015688
11.24604 6.63187 10.30969 0.003462 0.002628 -0.001719
3.72718 2.87781 12.18705 -0.012170 0.000875 -0.008802
-----------------------------------------------------------------------------------
total drift: -0.049322 -0.064836 0.034140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4777914960 eV
energy without entropy= -1428.5270231976 energy(sigma->0) = -1428.49420206
d Force = 0.3381940E-02[ 0.371E-03, 0.639E-02] d Energy = 0.3369566E-02 0.124E-04
d Force = 0.2268211E+01[ 0.226E+01, 0.228E+01] d Ewald = 0.2268211E+01-0.240E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003370 1 .order -0.003382 -0.006393 -0.000371
(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 =-0.238E-04
gamma = 1.41795
trial = 0.26324
opt step = 0.27947 (harmonic = 0.27947) maximal distance =0.00245132
next E = -1428.477815 (d E = -0.00339)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) :-0.9172654E-05 (-0.2038314E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5124134 magnetization
free energy = -0.142847779760E+04 energy without entropy= -0.142852702526E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.4653339E-05 (-0.5971071E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5124134 magnetization
free energy = -0.142847780226E+04 energy without entropy= -0.142852699943E+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 -57.3859 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 -54.2991 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 -54.2147 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 -55.5788
91 -55.5839 92 -57.6958 93 -55.3940 94 -55.4213 95 -55.4022
96 -55.3827 97 -57.3297 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 -70.6802 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 -75.7506
136 -77.1759 137 -75.8348 138 -76.0034 139 -75.9962 140 -75.8688
141 -77.1322 142 -76.6760 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 -22.4274 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
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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 -19.7190 2.00000
32 -19.7089 2.00000
33 -19.6656 2.00000
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35 -19.3621 2.00000
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43 -17.0936 2.00000
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50 -16.3940 2.00000
51 -16.0063 2.00000
52 -15.9339 2.00000
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63 -14.7349 2.00000
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65 -14.4008 2.00000
66 -14.3224 2.00000
67 -14.2647 2.00000
68 -14.2028 2.00000
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70 -14.1561 2.00000
71 -14.0666 2.00000
72 -14.0078 2.00000
73 -13.9677 2.00000
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75 -13.9059 2.00000
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94 -11.7253 2.00000
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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 -10.8766 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 -10.2458 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
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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
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228 -5.5920 2.00000
229 -5.5534 2.00000
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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
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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
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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
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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
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300 -2.6589 2.00000
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305 -2.4920 2.00000
306 -2.4707 2.00000
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314 -2.2664 2.00000
315 -2.2102 2.00000
316 -2.1958 2.00000
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318 -2.0519 2.00000
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341 -1.1859 2.00000
342 -0.8705 2.00263
343 -0.6971 2.04572
344 -0.6277 2.07059
345 -0.5327 1.97102
346 -0.5134 1.91005
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348 0.6038 -0.00000
349 0.8099 -0.00000
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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
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358 1.9297 -0.00000
359 1.9543 -0.00000
360 2.1384 -0.00000
361 2.1984 -0.00000
362 2.7057 -0.00000
363 2.9407 -0.00000
364 3.0397 -0.00000
365 3.0513 -0.00000
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369 3.2465 -0.00000
370 3.3305 -0.00000
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372 3.3856 -0.00000
373 3.4096 -0.00000
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375 3.5712 -0.00000
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382 4.0149 -0.00000
383 4.1024 -0.00000
384 4.2014 -0.00000
385 4.4305 -0.00000
386 4.5932 -0.00000
387 4.6222 -0.00000
388 4.6592 -0.00000
389 4.6768 -0.00000
390 4.6944 -0.00000
391 4.7526 -0.00000
392 4.7827 -0.00000
393 4.8221 -0.00000
394 4.8485 -0.00000
395 4.8948 -0.00000
396 4.9663 0.00000
397 4.9841 0.00000
398 5.0139 0.00000
399 5.0338 0.00000
400 5.0598 0.00000
401 5.0766 0.00000
402 5.1234 0.00000
403 5.1329 0.00000
404 5.1646 0.00000
405 5.2507 0.00000
406 5.2771 0.00000
407 5.4050 0.00000
408 5.4505 0.00000
409 5.4976 0.00000
410 5.5641 0.00000
411 5.6361 0.00000
412 5.6991 0.00000
413 5.7375 0.00000
414 5.8312 0.00000
415 5.9075 0.00000
416 5.9772 0.00000
417 6.0197 0.00000
418 6.1139 0.00000
419 6.1819 0.00000
420 6.2065 0.00000
421 6.2481 0.00000
422 6.3115 0.00000
423 6.3603 0.00000
424 6.3939 0.00000
425 6.3998 0.00000
426 6.4630 0.00000
427 6.5468 0.00000
428 6.5964 0.00000
429 6.6265 0.00000
430 6.7053 0.00000
431 6.7295 0.00000
432 6.7528 0.00000
433 6.7667 0.00000
434 6.8110 0.00000
435 6.8241 0.00000
436 6.8813 0.00000
437 6.9164 0.00000
438 6.9488 0.00000
439 6.9681 0.00000
440 7.0310 0.00000
441 7.0387 0.00000
442 7.0668 0.00000
443 7.1123 0.00000
444 7.1712 0.00000
445 7.1878 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.125 -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
-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 0.045 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 -3821.83148 88.14724 -2992.43240 -201.47860 2251.69568 1113.02095
Hartree 5989.31241 9653.73669 6510.66467 -324.89884 1149.44493 216.22109
E(xc) -2772.73343 -2774.58644 -2772.40252 0.99396 5.77473 4.77658
Local -10802.54971-18467.87554-12211.50143 553.44863 -3330.31713 -1251.99821
n-local -1260.24296 -1258.92693 -1258.11950 -8.28216 -0.02168 -5.42758
augment 137.06154 139.31255 140.80112 -0.35513 2.30000 0.29610
Kinetic 11611.29300 11704.93384 11664.76923 -16.65420 -80.38114 -70.23587
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3915549 -14.9595172 -17.9217554 2.7736786 -1.5045969 6.6530585
in kB -12.7101784 -9.8052030 -11.7467995 1.8180053 -0.9861868 4.3607416
external PRESSURE = -11.4207270 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 -.373E-13 0.341E-12 0.323E-12 -.844E+01 -.456E+01 -.604E+02 -.310E-02 0.459E-02 -.833E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57046 5.99166 11.83504 -0.026747 -0.007639 -0.014248
0.26618 6.68829 12.46455 -0.019557 0.014358 -0.026354
0.35393 7.96278 11.88588 -0.011483 -0.007113 -0.010096
12.74537 8.07975 10.82347 -0.026532 -0.009415 -0.016085
1.27608 8.90700 12.31938 0.017889 -0.005185 0.012179
2.08737 8.48883 13.36658 0.026249 -0.008817 0.020434
2.04626 7.20542 0.45596 0.017019 -0.002881 0.003092
1.13911 6.25241 0.01189 0.002684 -0.001982 -0.002386
2.89563 7.17280 1.67168 0.006241 -0.016258 0.015148
3.01525 9.31741 0.73795 -0.005074 -0.000617 -0.010409
3.65213 9.06613 3.10403 -0.003962 -0.017538 0.002768
4.58383 10.09132 3.24340 0.012839 0.004584 0.000358
4.66554 10.80392 4.43998 0.003225 0.010940 0.008694
3.80996 10.46885 5.48748 0.011310 0.016153 -0.007435
2.88253 9.42852 5.35469 -0.009763 0.005557 0.018727
2.80300 8.72755 4.16642 -0.003643 -0.009392 0.003197
4.44707 12.27007 7.00580 0.001746 0.014158 -0.007611
5.83494 12.37314 7.03310 0.015381 -0.006472 0.001183
6.41644 0.03244 7.60454 0.002778 0.009747 0.003805
5.60506 1.03875 8.13122 0.018121 0.002250 -0.000543
4.21278 0.94288 8.05984 -0.002879 0.008068 0.002831
3.63893 13.29124 7.49255 -0.008055 -0.013176 -0.003066
7.15865 2.06195 9.82538 -0.000296 -0.010425 0.003298
7.27415 3.43119 10.39763 -0.016399 0.010713 -0.009752
6.31243 4.24412 9.78861 -0.003544 0.009886 0.000343
5.62822 3.44911 8.74844 -0.005159 -0.010553 -0.023962
6.10415 5.57391 10.14150 0.014708 0.007334 0.016392
6.97732 6.05760 11.10697 0.019008 -0.001901 0.015890
7.95949 5.25271 11.69085 0.000315 -0.011883 0.001166
8.13291 3.90862 11.38064 -0.009315 0.001253 -0.002270
8.81296 6.10561 12.54322 0.004912 0.013206 0.021090
7.16835 7.45097 11.59175 -0.006552 0.006999 -0.006800
9.23024 8.56414 12.53091 -0.001478 0.016889 -0.012166
10.26833 8.50458 0.03210 0.005802 0.006460 -0.001228
11.25936 9.47630 0.05878 -0.002449 -0.005505 -0.002182
11.19450 10.52935 12.61849 -0.014311 -0.021746 0.020630
10.15754 10.63502 11.69304 -0.007109 -0.009263 -0.016739
9.17645 9.65056 11.64222 0.003176 -0.002742 -0.003809
12.57880 11.97438 0.39323 -0.031312 -0.010399 -0.000515
0.44683 12.10673 0.80115 0.014610 0.007014 0.009609
0.76358 12.50345 2.10587 0.001579 -0.000566 0.013273
13.20224 12.80026 2.96480 0.027075 -0.008735 -0.008138
11.86887 12.77536 2.53470 -0.002316 0.001293 0.013631
11.55154 12.34759 1.26261 0.001529 0.006453 -0.009552
12.54352 12.31806 5.25777 0.014090 -0.009319 0.000185
12.59374 13.03337 6.53732 -0.020364 -0.003141 0.017554
0.17597 0.48396 6.50678 -0.006533 -0.004523 0.004115
0.66159 0.53526 5.08208 -0.007591 -0.007407 0.023947
0.59251 1.17379 7.64215 -0.004988 0.005448 -0.006962
13.29213 0.96839 8.75712 0.018814 0.007155 -0.002425
12.12993 0.20203 8.73208 0.017248 0.023445 0.009365
11.76890 12.88987 7.64207 -0.005367 0.016054 0.011301
11.43411 0.30712 10.02796 -0.000374 0.010389 0.009075
0.02118 1.49542 10.20516 0.011274 -0.031677 0.002512
11.89259 1.47481 12.18762 -0.013674 0.000557 -0.008078
10.54233 1.48605 12.58706 0.011250 0.003873 0.004215
10.21011 1.92998 0.38688 0.005574 0.003885 0.000878
11.18035 2.39645 1.27514 0.026087 0.002587 0.015185
12.52593 2.36452 0.89894 -0.005531 -0.000215 -0.004878
12.86613 1.89545 13.11243 -0.000381 0.007377 0.010739
9.78133 3.38467 3.03899 0.002917 0.005963 0.028858
8.83241 4.03107 2.23933 0.000620 0.000639 0.009064
7.76461 4.71199 2.83254 0.005882 -0.004428 0.012171
7.63248 4.75317 4.21953 -0.003916 0.008873 -0.001092
8.57732 4.09065 5.01672 0.006252 -0.001388 -0.012254
9.63911 3.40602 4.43561 -0.011130 0.009575 -0.001005
5.39581 5.37696 5.39250 0.007743 -0.018658 -0.023371
5.12015 6.51803 6.34036 -0.027239 -0.003509 0.014229
6.22830 7.37357 6.32944 -0.014457 -0.009722 0.003913
7.17139 6.88476 5.29837 0.003726 -0.001922 0.003780
6.37193 8.45346 7.19855 0.010324 -0.008326 -0.019271
5.30237 8.66043 8.05930 0.023638 -0.003568 -0.022815
4.14918 7.87409 8.02027 -0.000024 0.002469 -0.006398
4.02706 6.77001 7.17211 -0.014771 0.010608 0.008354
3.14619 8.49875 8.93282 -0.002252 -0.015459 -0.019714
5.10382 9.75989 9.03418 -0.009464 0.008751 0.014207
3.03886 10.78904 10.00767 -0.000484 0.013112 0.001229
1.67355 10.94291 9.73995 0.005037 0.006598 -0.004768
1.00303 12.11178 10.09358 0.016841 -0.007003 -0.002255
1.70679 13.19278 10.63284 0.014284 -0.015899 0.010110
3.03743 12.99667 11.01760 0.017359 -0.020368 -0.004274
3.69599 11.79978 10.73203 0.002686 0.000550 -0.005338
1.46909 3.64579 10.05435 -0.019416 -0.001786 -0.022514
0.06801 3.06838 10.20787 0.029289 0.003739 -0.014689
12.54414 3.59419 9.18551 0.043867 -0.002426 0.009348
12.94490 4.30654 8.10726 -0.003081 -0.010853 0.001075
0.88313 4.53124 7.86188 -0.006690 -0.004547 -0.007874
1.83822 4.18654 8.75431 0.023076 -0.009774 0.029163
11.05878 5.87054 7.89790 -0.011620 0.001518 0.010091
10.85414 6.99721 6.98545 0.000554 -0.002504 0.001819
11.50045 6.71310 5.77403 0.009635 -0.008093 -0.003580
12.28621 5.46888 5.96105 -0.019333 0.011636 -0.004362
11.37941 7.53892 4.66024 0.001828 0.001297 -0.008553
10.62106 8.68414 4.87730 -0.001075 0.019647 -0.027729
10.09729 9.01521 6.12858 -0.006521 0.016559 -0.012347
10.17144 8.17870 7.22860 -0.003656 0.010877 0.017016
9.32143 10.26268 6.00426 0.001271 0.003512 0.014505
10.08998 9.66882 3.89931 0.010372 -0.012597 0.022279
8.60715 11.69637 4.12490 -0.006481 0.025590 0.009202
7.81335 11.58359 2.97980 -0.006063 0.002419 -0.004123
7.01827 12.65445 2.57060 0.006867 -0.009694 0.004960
7.02173 0.36922 3.32058 0.017662 -0.032180 0.001130
7.86011 0.49525 4.43274 0.014396 -0.001508 0.016298
8.65396 12.90581 4.83079 0.004740 0.004307 0.003636
5.57804 1.72932 1.92964 0.011091 -0.008403 0.002971
4.38984 2.45643 2.03621 -0.006740 0.005118 0.009141
3.75013 2.86865 0.87113 -0.008166 0.007599 -0.018445
4.24424 2.55101 13.08642 -0.004808 -0.001305 0.004151
5.42883 1.81911 13.00510 -0.013962 0.007558 -0.015112
6.13276 1.41462 0.68709 0.000795 -0.000545 0.001582
12.03037 6.88512 10.91919 -0.017817 -0.011216 0.001824
3.39511 8.48999 1.83152 0.004102 0.019392 -0.053686
6.16448 2.14996 8.81581 0.005733 0.003238 -0.000198
8.37222 7.44317 12.34090 0.011708 -0.010237 0.014261
13.37890 13.01301 4.36384 0.000223 -0.002629 -0.014704
12.25565 1.05527 10.87180 -0.003715 0.002754 -0.010314
6.70602 5.63107 4.87957 0.007436 -0.001835 0.003520
3.74628 9.66650 9.47011 -0.021026 0.012345 -0.001844
12.02630 5.03605 7.30438 0.005685 -0.021275 -0.012863
9.30007 10.57845 4.64336 0.003773 -0.006120 -0.019988
3.76797 11.09626 6.70686 -0.018327 -0.006761 0.025394
12.14510 4.87012 12.08229 -0.000422 0.009834 -0.009778
12.50395 8.98703 10.03939 -0.006472 -0.013631 -0.002909
3.09417 6.24032 2.43548 0.006243 0.004812 0.017732
3.32131 10.49111 0.59698 0.007116 -0.024198 0.021942
12.22145 11.47397 12.61024 0.036116 0.028110 -0.018756
7.74151 1.04622 10.16551 -0.028225 0.046731 -0.003821
4.77150 3.82613 7.95933 0.034618 -0.028320 0.031877
9.73266 5.74348 13.26028 -0.032077 0.034377 -0.028446
6.45418 8.42104 11.38328 0.025433 -0.037919 -0.000104
10.93089 2.77037 2.59045 -0.027947 0.006183 -0.043049
11.93562 11.28380 5.01719 -0.004966 -0.009656 -0.010795
1.48947 1.27119 4.57754 0.018637 0.016278 0.015570
10.32610 13.31321 10.28121 -0.003490 -0.010298 -0.028332
2.23013 3.72057 11.02478 0.024250 0.007080 0.014655
1.20883 1.01125 10.84086 -0.041494 0.010586 -0.006883
4.69719 4.42754 5.10530 -0.007899 -0.004495 -0.001360
8.16589 7.44320 4.85610 -0.006989 0.016922 0.008814
2.00750 8.09834 9.14674 0.016997 -0.006990 -0.007999
5.91552 10.60018 9.37509 0.000164 0.004222 -0.006659
6.19442 1.43985 3.13239 -0.016320 0.029602 0.001933
10.50419 5.66400 8.97564 -0.023848 -0.020235 0.030836
13.03899 4.90754 5.18544 0.026856 -0.026223 -0.041431
8.76376 10.87987 6.90824 -0.013877 0.005768 0.028577
10.23384 9.68790 2.69213 -0.002674 0.010886 -0.030467
1.31941 9.91523 11.91321 -0.007703 -0.009194 -0.006295
1.04150 5.26604 0.46546 0.008966 -0.001689 0.012731
5.21984 10.36081 2.40256 -0.004739 -0.001330 0.015368
5.37310 11.62491 4.53293 0.010608 0.017873 0.019001
2.20429 9.21146 6.18041 -0.001544 0.004343 -0.001673
2.06314 7.93602 4.05164 -0.002874 -0.003749 -0.013010
6.47875 11.56781 6.68557 -0.008292 0.008494 0.004594
7.50043 0.08974 7.68888 -0.003607 0.009937 0.009953
3.58918 1.72479 8.48712 0.004230 -0.003187 0.000368
2.56171 13.14804 7.48809 -0.007840 -0.008107 -0.001432
5.34233 6.19445 9.67270 -0.004313 -0.013438 -0.015644
8.91171 3.29884 11.83861 0.005377 0.018137 0.016353
10.28861 7.69428 0.75309 0.009081 0.016467 -0.001071
12.03471 9.43144 0.82178 0.009965 0.009531 0.001313
10.11553 11.48539 11.01472 -0.003016 -0.015320 -0.001747
8.37289 9.74056 10.91253 -0.004517 -0.009788 -0.008784
1.24351 11.84782 0.10305 -0.004662 0.006881 0.020261
1.80644 12.53700 2.42169 0.005095 0.003991 0.025310
11.07148 13.06641 3.21841 0.003487 -0.003062 -0.013352
10.51162 12.27675 0.94768 0.003695 -0.004076 -0.019388
1.45636 1.83616 7.60734 -0.002948 0.000064 0.029676
10.90632 12.22239 7.67760 -0.000781 -0.016179 -0.028880
9.77523 1.11334 11.91142 -0.008267 -0.008644 -0.013977
9.16266 1.89047 0.68553 0.002383 -0.009181 -0.023942
13.28561 2.68352 1.61383 0.004659 0.002461 0.015272
0.45339 1.85788 12.88800 -0.012973 0.005719 0.026346
8.96577 4.06903 1.16153 -0.020092 0.010236 -0.004656
7.04852 5.24723 2.20815 -0.013938 0.009058 -0.014897
8.48539 4.13795 6.10468 0.014198 -0.011496 -0.011102
10.38730 2.90089 5.04849 0.001618 0.002430 0.000360
7.24657 9.10379 7.20388 -0.011578 0.013131 0.015529
3.13116 6.15289 7.15809 0.011893 -0.011663 -0.018735
1.09833 10.14144 9.28397 -0.005720 -0.003230 -0.003783
13.40382 12.13449 9.90233 0.003911 -0.009492 -0.003942
3.56550 0.32959 11.53254 -0.000554 -0.017090 -0.006757
4.73654 11.68186 11.02255 -0.004234 0.000717 -0.001456
13.20473 3.36712 11.18233 0.009496 0.020676 0.027086
11.48819 3.42855 9.39070 -0.025196 0.001434 -0.005738
1.15818 5.00969 6.92112 -0.018786 -0.009699 0.009630
2.89083 4.40315 8.57452 -0.009484 -0.012136 0.007746
11.81613 7.28973 3.69246 -0.010087 0.005468 0.000209
9.71852 8.42415 8.18926 0.000184 -0.006528 0.010482
7.79420 10.64437 2.42658 -0.010059 0.018935 0.003949
6.36375 12.53907 1.70797 -0.002885 0.009987 0.004154
7.84323 1.43234 4.98623 0.008884 -0.014513 -0.002881
9.28420 13.00064 5.71263 0.005029 -0.012156 0.002326
4.00017 2.70241 3.02562 0.014438 -0.003150 -0.011978
2.83013 3.44964 0.95019 -0.002420 0.010050 -0.015514
5.84904 1.54300 12.03739 -0.011087 0.007584 0.003451
7.06943 0.86421 0.60851 -0.004271 0.003972 0.015024
11.24595 6.63185 10.30961 0.004747 0.002966 -0.000592
3.72713 2.87783 12.18702 -0.012176 0.000829 -0.009332
-----------------------------------------------------------------------------------
total drift: -0.046793 -0.064484 0.032640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4778022577 eV
energy without entropy= -1428.5269994283 energy(sigma->0) = -1428.49420131
d Force = 0.1102209E-04[-0.838E-06, 0.229E-04] d Energy = 0.1076165E-04 0.260E-06
d Force = 0.1390788E+00[ 0.139E+00, 0.139E+00] d Ewald = 0.1390795E+00-0.635E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.8888051E-03 (-0.6248542E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5123681 magnetization
free energy = -0.142847868641E+04 energy without entropy= -0.142852778522E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.1284931E-03 (-0.1678607E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5122166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
0.9603
free energy = -0.142847881490E+04 energy without entropy= -0.142852789094E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1021910E-04 (-0.6065060E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5121542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
1.0383 1.7329
free energy = -0.142847880468E+04 energy without entropy= -0.142852785662E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) : 0.2283385E-05 (-0.1777749E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5121542 magnetization
free energy = -0.142847880240E+04 energy without entropy= -0.142852780129E+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 -54.0636
36 -55.4193 37 -53.8667 38 -54.1310 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 -56.9305 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 -55.3036 75 -57.3139
76 -57.1630 77 -55.3027 78 -54.1634 79 -54.2168 80 -55.7399
81 -54.1252 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 -77.2777 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 -22.5217 2.00000
9 -22.4467 2.00000
10 -22.4251 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 -21.8631 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 -14.6992 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
73 -13.9666 2.00000
74 -13.9477 2.00000
75 -13.9066 2.00000
76 -13.8496 2.00000
77 -13.6913 2.00000
78 -13.6343 2.00000
79 -13.4685 2.00000
80 -13.3643 2.00000
81 -13.0198 2.00000
82 -12.8999 2.00000
83 -12.8707 2.00000
84 -12.7748 2.00000
85 -12.6375 2.00000
86 -12.5492 2.00000
87 -12.5226 2.00000
88 -12.4838 2.00000
89 -12.4245 2.00000
90 -12.2607 2.00000
91 -12.1578 2.00000
92 -11.9858 2.00000
93 -11.9546 2.00000
94 -11.7255 2.00000
95 -11.6744 2.00000
96 -11.5959 2.00000
97 -11.4459 2.00000
98 -11.4254 2.00000
99 -11.3064 2.00000
100 -11.1907 2.00000
101 -11.1478 2.00000
102 -11.0497 2.00000
103 -11.0217 2.00000
104 -10.9724 2.00000
105 -10.9539 2.00000
106 -10.8762 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 -3822.21506 87.67774 -2992.15513 -201.76738 2251.31322 1113.04586
Hartree 5989.19336 9653.27311 6510.71529 -324.93923 1149.68621 216.20643
E(xc) -2772.72611 -2774.57904 -2772.39252 0.99399 5.77261 4.78017
Local -10802.12870-18466.90785-12211.79436 553.73280 -3330.32700 -1251.99536
n-local -1260.22816 -1258.91553 -1258.09696 -8.27575 -0.01238 -5.39907
augment 137.06338 139.31281 140.80315 -0.35675 2.30225 0.29451
Kinetic 11611.26478 11704.93224 11664.63817 -16.69867 -80.30776 -70.56288
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4774332 -14.9074305 -17.9832744 2.6890242 -1.5728559 6.3696631
in kB -12.7664672 -9.7710628 -11.7871221 1.7625186 -1.0309271 4.1749903
external PRESSURE = -11.4415507 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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-.519E+02 -.366E+02 0.301E+02 0.566E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.282E+00 0.119E-03 -.229E-03 -.219E-04
0.481E+02 0.327E+02 -.634E+01 -.527E+02 -.363E+02 0.657E+01 0.468E+01 0.362E+01 -.252E+00 -.276E-03 -.224E-03 0.202E-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 -.562E-03 -.195E-03 -.440E-03
0.653E+02 0.124E+02 -.878E+01 -.708E+02 -.126E+02 0.103E+02 0.556E+01 0.237E+00 -.157E+01 -.715E-03 0.166E-04 0.139E-03
-.621E+02 -.322E+02 -.493E+02 0.662E+02 0.339E+02 0.532E+02 -.404E+01 -.168E+01 -.383E+01 0.304E-03 0.249E-03 0.869E-04
-.708E+02 -.834E+01 -.314E+02 0.766E+02 0.811E+01 0.301E+02 -.575E+01 0.234E+00 0.135E+01 0.481E-03 -.150E-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 -.335E-03 0.332E-03 0.885E-04
0.482E+02 -.339E+02 0.471E+02 -.520E+02 0.367E+02 -.505E+02 0.384E+01 -.283E+01 0.332E+01 0.337E-04 0.196E-03 0.316E-03
-.138E+01 0.147E+02 -.593E+02 0.917E+00 -.145E+02 0.649E+02 0.479E+00 -.229E+00 -.568E+01 -.134E-03 0.117E-03 0.160E-03
-.371E+02 0.289E+02 -.381E+02 0.411E+02 -.315E+02 0.413E+02 -.397E+01 0.267E+01 -.319E+01 -.373E-03 0.177E-03 0.431E-03
-.403E+02 -.252E+02 -.957E+01 0.450E+02 0.288E+02 0.966E+01 -.473E+01 -.360E+01 -.758E-01 -.495E-04 0.103E-03 0.717E-04
0.556E+02 0.320E+02 0.181E+02 -.604E+02 -.354E+02 -.182E+02 0.486E+01 0.338E+01 0.820E-01 0.192E-03 0.459E-03 0.290E-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 0.329E-03 0.110E-03 -.399E-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 0.493E-03 -.314E-03 -.268E-03
-.455E+02 -.329E+02 -.474E+02 0.483E+02 0.371E+02 0.501E+02 -.280E+01 -.427E+01 -.278E+01 0.764E-04 -.541E-03 -.492E-03
-.678E+02 -.690E+01 -.522E+02 0.736E+02 0.624E+01 0.537E+02 -.576E+01 0.661E+00 -.154E+01 -.182E-03 -.127E-03 -.346E-03
0.654E+01 -.259E+02 -.577E+02 -.825E+01 0.276E+02 0.629E+02 0.173E+01 -.165E+01 -.517E+01 -.508E-04 0.222E-03 -.469E-03
0.733E+02 0.117E+02 -.163E+00 -.790E+02 -.125E+02 0.129E+01 0.573E+01 0.796E+00 -.114E+01 -.686E-04 0.339E-03 -.420E-03
-.341E+02 -.270E+02 0.651E+02 0.356E+02 0.295E+02 -.703E+02 -.154E+01 -.249E+01 0.514E+01 0.654E-04 0.287E-03 -.139E-03
-.412E+02 -.187E+02 0.138E+02 0.470E+02 0.198E+02 -.147E+02 -.576E+01 -.112E+01 0.993E+00 0.396E-03 0.200E-03 -.309E-03
-.409E+02 0.216E+02 0.635E+02 0.433E+02 -.229E+02 -.688E+02 -.234E+01 0.135E+01 0.524E+01 0.258E-06 -.152E-04 0.220E-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 -.121E-05 0.699E-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 -.378E-03 -.137E-03 0.775E-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 0.812E-04 -.341E-03 0.283E-03
0.333E-01 -.462E+02 -.372E+02 -.150E+00 0.513E+02 0.401E+02 0.125E+00 -.507E+01 -.294E+01 -.174E-03 -.822E-04 0.245E-03
-.274E+02 -.339E+02 -.467E+02 0.308E+02 0.344E+02 0.515E+02 -.334E+01 -.498E+00 -.478E+01 -.506E-03 -.122E-04 0.182E-03
0.381E+02 -.158E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.209E+01 -.135E+01 -.534E+01 0.160E-03 0.834E-04 0.367E-03
0.440E+02 -.293E+02 -.181E+02 -.488E+02 0.324E+02 0.185E+02 0.484E+01 -.309E+01 -.442E+00 0.157E-03 0.228E-03 0.261E-03
-.146E+02 0.258E+02 0.250E+02 0.169E+02 -.273E+02 -.300E+02 -.222E+01 0.150E+01 0.507E+01 0.987E-04 -.334E-03 -.421E-03
-.400E+02 0.357E+02 0.209E+02 0.449E+02 -.386E+02 -.214E+02 -.495E+01 0.292E+01 0.477E+00 -.106E-03 -.317E-03 0.341E-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 0.221E-03 -.105E-03
0.895E+01 -.182E+02 0.176E+02 -.119E+02 0.200E+02 -.225E+02 0.290E+01 -.184E+01 0.486E+01 0.315E-03 -.200E-03 0.363E-05
-----------------------------------------------------------------------------------------------
0.842E+01 0.444E+01 0.606E+02 -.446E-12 -.462E-12 0.141E-11 -.845E+01 -.450E+01 -.605E+02 -.134E-01 -.126E-01 -.445E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57001 5.99159 11.83476 -0.011315 0.008221 -0.009918
0.26598 6.68839 12.46426 -0.012192 0.001565 -0.011933
0.35370 7.96266 11.88570 -0.002565 0.004033 -0.007080
12.74485 8.07956 10.82319 -0.016731 -0.007946 -0.008427
1.27633 8.90688 12.31949 0.008665 -0.008945 0.006044
2.08781 8.48872 13.36673 0.012945 -0.009281 0.005002
2.04665 7.20533 0.45605 0.007456 -0.014865 0.000972
1.13922 6.25233 0.01191 -0.001681 0.005008 -0.009021
2.89586 7.17263 1.67202 0.004617 -0.009525 0.002940
3.01532 9.31728 0.73794 -0.005153 -0.008023 -0.010082
3.65219 9.06594 3.10419 -0.001520 -0.009628 -0.005203
4.58386 10.09139 3.24375 0.003774 -0.004224 0.002086
4.66562 10.80417 4.44012 0.005677 0.012727 0.009469
3.81005 10.46908 5.48742 0.001684 0.009420 0.002166
2.88254 9.42867 5.35471 -0.003593 0.004831 0.007092
2.80286 8.72738 4.16652 0.004738 -0.002334 -0.000649
4.44711 12.27022 7.00570 0.000491 0.007278 -0.005020
5.83508 12.37320 7.03319 0.003213 -0.000104 0.002394
6.41651 0.03253 7.60458 0.004112 0.009165 0.003714
5.60530 1.03888 8.13120 0.001309 -0.001576 -0.002853
4.21276 0.94284 8.05980 0.006231 0.002632 0.000381
3.63876 13.29108 7.49253 -0.000278 -0.003762 -0.000429
7.15868 2.06190 9.82549 -0.016970 0.026027 -0.004756
7.27402 3.43138 10.39765 -0.012811 0.004360 -0.008984
6.31230 4.24410 9.78848 -0.002504 0.016012 0.002813
5.62812 3.44892 8.74804 0.013081 -0.007995 -0.000599
6.10420 5.57403 10.14161 0.006720 0.003326 0.006466
6.97746 6.05753 11.10709 0.013656 0.001653 0.012083
7.95956 5.25270 11.69103 0.002049 -0.010055 0.003544
8.13292 3.90862 11.38077 -0.005361 0.000284 0.000566
8.81310 6.10587 12.54356 -0.010765 0.011451 0.005006
7.16822 7.45101 11.59161 0.018557 -0.019206 0.004193
9.23030 8.56442 12.53077 -0.000236 0.003776 -0.003700
10.26847 8.50474 0.03209 0.001356 0.004177 -0.002544
11.25960 9.47624 0.05895 0.000405 -0.005121 0.001026
11.19423 10.52892 12.61865 0.000920 0.005560 0.004152
10.15741 10.63483 11.69275 0.000128 -0.011060 -0.006036
9.17626 9.65051 11.64190 -0.000238 -0.001021 -0.007658
12.57846 11.97429 0.39311 -0.003277 -0.000873 0.009697
0.44688 12.10696 0.80160 -0.005584 0.001653 0.000410
0.76380 12.50343 2.10619 0.006830 -0.000789 0.010924
13.20254 12.80009 2.96490 0.011261 -0.006176 -0.009084
11.86906 12.77529 2.53463 0.003208 -0.000861 0.007430
11.55139 12.34772 1.26245 0.004341 0.004213 -0.007316
12.54365 12.31791 5.25770 0.006057 -0.017326 -0.003952
12.59350 13.03340 6.53730 -0.014138 -0.002182 0.016215
0.17581 0.48402 6.50707 -0.008161 -0.009181 -0.005033
0.66153 0.53521 5.08260 -0.001620 -0.004028 0.009380
0.59245 1.17388 7.64218 -0.004298 0.006936 0.002294
13.29220 0.96858 8.75729 0.020744 0.003321 -0.010394
12.13014 0.20231 8.73191 0.007286 0.019699 0.017737
11.76884 12.89008 7.64209 -0.008724 0.009726 0.005577
11.43413 0.30727 10.02786 0.005158 0.009158 -0.000372
0.02132 1.49511 10.20534 0.006760 -0.019240 -0.003453
11.89246 1.47491 12.18756 -0.005333 0.000776 -0.007990
10.54229 1.48597 12.58682 0.003771 0.004684 0.008311
10.21034 1.93005 0.38685 0.008029 0.000725 -0.007523
11.18061 2.39652 1.27532 0.008747 -0.000220 0.001450
12.52603 2.36466 0.89920 0.002594 0.000426 -0.003228
12.86598 1.89558 13.11264 -0.005224 0.005466 0.006952
9.78129 3.38483 3.03934 0.007375 0.001761 0.003154
8.83246 4.03107 2.23949 -0.010429 0.008536 0.009768
7.76443 4.71213 2.83262 0.005669 -0.002885 -0.001804
7.63247 4.75327 4.21954 -0.005591 0.009966 -0.001858
8.57735 4.09068 5.01645 0.007435 -0.002648 -0.001488
9.63920 3.40601 4.43561 -0.007703 0.007613 0.007993
5.39591 5.37664 5.39217 -0.001056 -0.010470 -0.012235
5.11994 6.51790 6.34043 -0.020633 -0.005365 0.008197
6.22800 7.37356 6.32961 -0.007490 -0.019893 -0.008593
7.17128 6.88478 5.29848 -0.010340 -0.004849 0.011523
6.37203 8.45340 7.19832 0.003233 -0.001834 -0.008056
5.30255 8.66044 8.05909 0.012372 -0.000677 -0.014310
4.14922 7.87404 8.01997 0.005388 0.011898 0.000093
4.02690 6.77009 7.17211 -0.009994 0.003393 0.000755
3.14627 8.49847 8.93242 0.010793 -0.000465 -0.015439
5.10371 9.76004 9.03432 -0.004189 0.007156 0.008423
3.03888 10.78922 10.00759 0.001010 0.003061 -0.002950
1.67364 10.94283 9.73976 -0.003033 0.005616 -0.006173
1.00315 12.11170 10.09352 0.009916 -0.009317 -0.003749
1.70706 13.19244 10.63296 0.002967 0.000869 0.009890
3.03772 12.99646 11.01759 0.011819 -0.012042 -0.002644
3.69621 11.79971 10.73193 0.003677 0.001242 -0.003495
1.46905 3.64572 10.05426 0.016152 0.000769 0.013778
0.06851 3.06847 10.20763 0.017851 0.002240 0.011714
12.54483 3.59411 9.18557 -0.002097 -0.006838 0.013075
12.94475 4.30635 8.10714 0.013096 -0.006766 -0.003935
0.88303 4.53104 7.86192 0.003248 -0.010155 0.006868
1.83842 4.18628 8.75470 -0.000856 -0.002822 0.008048
11.05862 5.87048 7.89790 -0.005944 -0.006635 0.007727
10.85418 6.99720 6.98546 -0.001467 0.000135 0.004181
11.50052 6.71312 5.77397 0.003599 -0.002656 0.000021
12.28586 5.46903 5.96101 0.006191 -0.011553 -0.018442
11.37937 7.53901 4.66029 -0.002834 0.007206 -0.006543
10.62101 8.68445 4.87696 0.004729 0.002817 -0.005478
10.09729 9.01538 6.12850 -0.001849 0.005870 -0.005845
10.17147 8.17874 7.22874 0.001897 0.010840 -0.001611
9.32152 10.26264 6.00444 -0.002026 0.009222 0.002116
10.09007 9.66874 3.89962 0.005768 0.002530 -0.021139
8.60705 11.69675 4.12494 0.001080 0.005209 0.005446
7.81324 11.58368 2.97974 -0.001762 0.001719 0.001395
7.01819 12.65431 2.57047 0.003122 -0.004418 0.003658
7.02207 0.36876 3.32070 0.001127 -0.001916 0.002705
7.86037 0.49519 4.43303 0.007270 -0.002448 0.006467
8.65422 12.90588 4.83111 0.005195 0.002613 0.003680
5.57822 1.72917 1.92982 -0.005097 0.003039 -0.010544
4.38975 2.45650 2.03607 0.004239 -0.001753 -0.003601
3.75003 2.86876 0.87091 -0.005213 0.005388 -0.013409
4.24405 2.55106 13.08619 -0.007356 0.000683 0.004856
5.42857 1.81925 13.00515 -0.009816 0.004731 -0.015032
6.13271 1.41464 0.68702 -0.002505 0.001074 0.008566
12.02984 6.88496 10.91909 -0.014858 -0.003434 -0.000134
3.39527 8.49021 1.83101 0.010441 0.003661 -0.016726
6.16456 2.15007 8.81568 0.007572 -0.003100 -0.001150
8.37245 7.44306 12.34113 0.001280 0.004087 0.007218
13.37898 13.01279 4.36376 0.003555 0.003571 0.003275
12.25559 1.05543 10.87158 -0.006725 0.003475 0.000683
6.70600 5.63102 4.87961 0.009076 -0.003013 0.002479
3.74612 9.66664 9.46996 -0.012147 0.006986 -0.005485
12.02626 5.03565 7.30411 -0.008593 -0.009306 -0.007172
9.30022 10.57839 4.64310 -0.004976 0.003822 -0.001973
3.76777 11.09620 6.70707 -0.010687 -0.001960 0.018434
12.14508 4.87025 12.08214 -0.009369 -0.010358 -0.006398
12.50374 8.98688 10.03916 -0.009071 -0.012408 -0.005949
3.09434 6.24034 2.43596 0.007076 0.006311 0.018115
3.32140 10.49077 0.59730 0.010235 -0.001569 0.015444
12.22183 11.47431 12.61005 0.013253 0.006032 -0.017342
7.74130 1.04671 10.16571 -0.011056 0.013963 0.004787
4.77150 3.82585 7.95933 0.017877 -0.021427 0.014842
9.73274 5.74390 13.26030 -0.015505 0.026089 -0.014612
6.45431 8.42070 11.38312 0.009062 -0.013918 -0.004375
10.93066 2.77048 2.58996 -0.025088 0.009504 -0.019400
11.93559 11.28358 5.01685 0.001846 0.001104 -0.004954
1.48951 1.27124 4.57810 0.012613 0.010933 0.019329
10.32618 13.31303 10.28052 -0.007830 -0.009665 -0.022291
2.23068 3.72072 11.02515 -0.005514 0.003277 -0.019118
1.20837 1.01139 10.84099 -0.020208 -0.011898 -0.002577
4.69701 4.42734 5.10518 -0.003239 -0.003660 -0.003221
8.16550 7.44346 4.85644 0.004765 0.020118 0.002610
2.00791 8.09817 9.14652 -0.002534 -0.014554 -0.005265
5.91553 10.60044 9.37511 -0.005258 -0.001482 -0.007615
6.19423 1.44024 3.13243 0.007580 0.001409 0.013418
10.50410 5.66362 8.97561 -0.023742 -0.017832 0.028499
13.03894 4.90739 5.18532 0.011714 -0.012873 -0.029139
8.76373 10.87976 6.90836 -0.013704 0.006646 0.028268
10.23368 9.68819 2.69200 -0.002353 0.005952 -0.007173
1.31926 9.91521 11.91302 -0.006029 -0.014504 -0.002070
1.04166 5.26590 0.46576 0.008395 0.003182 0.009173
5.21959 10.36070 2.40303 0.001782 0.001598 0.007358
5.37321 11.62516 4.53335 0.009761 0.016770 0.017089
2.20445 9.21160 6.18014 -0.007460 0.003439 0.006761
2.06313 7.93598 4.05130 -0.006800 -0.006802 -0.010403
6.47854 11.56802 6.68569 -0.001307 0.000876 0.001708
7.50041 0.09000 7.68912 -0.000618 0.008743 0.009138
3.58935 1.72468 8.48711 0.000711 0.000317 0.002198
2.56160 13.14784 7.48804 -0.009032 -0.008153 -0.001205
5.34204 6.19435 9.67226 0.004716 -0.017115 -0.008457
8.91204 3.29903 11.83907 -0.001954 0.020794 0.010970
10.28886 7.69453 0.75318 0.007014 0.015734 -0.002237
12.03511 9.43158 0.82204 0.005498 0.009207 -0.002833
10.11542 11.48517 11.01457 -0.001491 -0.012312 -0.003435
8.37255 9.74041 10.91210 0.000194 -0.010226 -0.004711
1.24328 11.84798 0.10354 0.001077 0.005647 0.015651
1.80663 12.53711 2.42229 0.003652 0.003297 0.022799
11.07171 13.06630 3.21801 -0.000999 -0.000833 -0.006914
10.51163 12.27661 0.94716 0.001679 -0.002161 -0.016261
1.45628 1.83617 7.60794 -0.000640 0.000985 0.025817
10.90641 12.22215 7.67702 0.001623 -0.011485 -0.024322
9.77493 1.11311 11.91105 -0.000861 -0.004835 -0.007134
9.16275 1.89025 0.68495 0.003018 -0.007404 -0.020225
13.28589 2.68364 1.61426 -0.000299 0.000171 0.009681
0.45316 1.85802 12.88860 -0.007862 0.005021 0.022657
8.96528 4.06929 1.16151 -0.017161 0.007762 0.000135
7.04821 5.24744 2.20776 -0.005850 0.002757 -0.006334
8.48575 4.13767 6.10449 0.012310 -0.010085 -0.012573
10.38744 2.90087 5.04865 -0.001566 0.004463 -0.001994
7.24627 9.10402 7.20421 -0.005822 0.013428 0.011899
3.13143 6.15269 7.15773 0.004795 -0.013256 -0.016490
1.09806 10.14129 9.28384 -0.000015 0.001368 -0.001236
13.40370 12.13428 9.90219 0.012096 -0.008173 -0.002114
3.56568 0.32945 11.53254 -0.000101 -0.017061 -0.006475
4.73670 11.68190 11.02262 -0.003754 -0.000938 -0.002471
13.20509 3.36745 11.18267 0.013960 0.014719 0.010726
11.48787 3.42868 9.39046 0.004132 0.002861 -0.007234
1.15768 5.00952 6.92128 -0.014098 -0.007294 0.004674
2.89071 4.40287 8.57479 -0.000345 -0.009768 0.006638
11.81582 7.28990 3.69268 -0.005685 0.002627 -0.007746
9.71865 8.42396 8.18919 -0.003647 -0.003633 0.017927
7.79395 10.64459 2.42652 -0.008078 0.015241 0.003920
6.36350 12.53922 1.70777 -0.000248 0.010134 0.007715
7.84343 1.43223 4.98630 0.008027 -0.009981 -0.000937
9.28451 13.00043 5.71297 0.004450 -0.011893 0.001057
4.00058 2.70228 3.02533 0.008023 0.000838 -0.002448
2.83013 3.44983 0.94976 -0.004213 0.010853 -0.014019
5.84870 1.54322 12.03754 -0.008786 0.006058 -0.000796
7.06935 0.86429 0.60894 -0.001850 0.002846 0.010584
11.24569 6.63184 10.30931 0.000490 0.000748 -0.002532
3.72677 2.87790 12.18677 -0.009555 -0.000590 -0.006979
-----------------------------------------------------------------------------------
total drift: -0.044868 -0.065506 0.040032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4788024001 eV
energy without entropy= -1428.5278012907 energy(sigma->0) = -1428.49513536
d Force = 0.9937787E-03[ 0.629E-03, 0.136E-02] d Energy = 0.1000142E-02-0.636E-05
d Force = 0.5758158E+00[ 0.574E+00, 0.577E+00] d Ewald = 0.5758158E+00 0.537E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001000 1 .order -0.000994 -0.001358 -0.000629
(g-gl).g = 0.519E-02 g.g = 0.511E-02 gl.gl = 0.243E-01
g(Force) = 0.511E-02 g(Stress)= 0.000E+00 ortho =-0.517E-04
gamma = 0.21351
trial = 0.26649
opt step = 0.49651 (harmonic = 0.49651) maximal distance =0.00128192
next E = -1428.479068 (d E = -0.00127)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1935613E-03 (-0.4650006E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5121747 magnetization
free energy = -0.142847899824E+04 energy without entropy= -0.142852789631E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.9517360E-04 (-0.1243531E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5120281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
0.9646
free energy = -0.142847909342E+04 energy without entropy= -0.142852795739E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.7506016E-05 (-0.4333028E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5120281 magnetization
free energy = -0.142847908591E+04 energy without entropy= -0.142852792499E+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 -55.8428 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 -57.2744 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 -75.8247 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 -77.2751 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 -37.7368
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 -37.3903
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
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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
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128 -9.3959 2.00000
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279 -3.7886 2.00000
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281 -3.5831 2.00000
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286 -3.3865 2.00000
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342 -0.8729 2.00240
343 -0.6987 2.04420
344 -0.6273 2.07046
345 -0.5314 1.97211
346 -0.5120 1.91083
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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
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368 3.2194 -0.00000
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370 3.3310 -0.00000
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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
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390 4.6942 -0.00000
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
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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
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405 5.2509 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 -3822.54517 87.27295 -2991.91505 -202.01708 2250.98315 1113.06776
Hartree 5989.09366 9652.85512 6510.74218 -324.96265 1149.89511 216.21285
E(xc) -2772.72102 -2774.57392 -2772.38499 0.99405 5.77083 4.78360
Local -10801.76789-18466.05635-12212.03895 553.96563 -3330.33858 -1252.00720
n-local -1260.21567 -1258.90145 -1258.07281 -8.26713 -0.00481 -5.37170
augment 137.06444 139.31196 140.80368 -0.35809 2.30458 0.29294
Kinetic 11611.24330 11704.92066 11664.51366 -16.73475 -80.24270 -70.84278
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5492666 -14.8719475 -18.0531949 2.6199799 -1.6324241 6.1354793
in kB -12.8135504 -9.7478055 -11.8329514 1.7172636 -1.0699710 4.0214948
external PRESSURE = -11.4647691 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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-----------------------------------------------------------------------------------------------
0.842E+01 0.440E+01 0.606E+02 0.487E-12 0.174E-12 -.568E-12 -.846E+01 -.443E+01 -.606E+02 -.306E-02 -.306E-01 0.350E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56963 5.99153 11.83452 0.001966 0.021256 -0.005776
0.26581 6.68847 12.46401 -0.006809 -0.009056 -0.000589
0.35350 7.96256 11.88553 0.004891 0.012895 -0.004518
12.74440 8.07939 10.82294 -0.008036 -0.006715 -0.001984
1.27654 8.90678 12.31958 0.001442 -0.011531 0.000578
2.08819 8.48863 13.36685 0.001636 -0.009116 -0.008574
2.04699 7.20526 0.45613 -0.000620 -0.025736 -0.000802
1.13932 6.25226 0.01192 -0.005022 0.010323 -0.014228
2.89605 7.17249 1.67231 0.002953 -0.003283 -0.007908
3.01538 9.31717 0.73793 -0.004579 -0.014745 -0.009664
3.65225 9.06578 3.10433 0.000556 -0.003127 -0.011646
4.58389 10.09146 3.24405 -0.003777 -0.012136 0.002455
4.66569 10.80439 4.44025 0.007148 0.014404 0.010933
3.81012 10.46929 5.48737 -0.006280 0.003972 0.010644
2.88254 9.42880 5.35472 0.001790 0.004644 -0.003596
2.80273 8.72723 4.16662 0.012016 0.004041 -0.004163
4.44715 12.27035 7.00560 -0.000667 0.001612 -0.002585
5.83520 12.37326 7.03327 -0.007074 0.005210 0.003478
6.41657 0.03261 7.60461 0.005284 0.008687 0.003726
5.60551 1.03899 8.13118 -0.012896 -0.004916 -0.004864
4.21273 0.94281 8.05976 0.013798 -0.001946 -0.001597
3.63861 13.29095 7.49252 0.006486 0.004179 0.001934
7.15871 2.06185 9.82558 -0.031052 0.057409 -0.011294
7.27390 3.43155 10.39767 -0.009830 -0.001365 -0.008410
6.31219 4.24407 9.78837 -0.001460 0.021263 0.005009
5.62803 3.44876 8.74770 0.028506 -0.006205 0.019316
6.10423 5.57413 10.14169 -0.000250 0.000518 -0.001851
6.97759 6.05746 11.10721 0.008557 0.004284 0.008743
7.95963 5.25270 11.69118 0.003509 -0.008693 0.005702
8.13293 3.90863 11.38088 -0.002046 -0.000432 0.003158
8.81323 6.10609 12.54386 -0.024711 0.010601 -0.008237
7.16810 7.45105 11.59149 0.040191 -0.041956 0.013668
9.23036 8.56465 12.53065 0.000725 -0.007480 0.003473
10.26859 8.50487 0.03208 -0.002584 0.002078 -0.003621
11.25981 9.47618 0.05910 0.002391 -0.004353 0.003223
11.19399 10.52856 12.61879 0.013491 0.028148 -0.009930
10.15730 10.63467 11.69249 0.006492 -0.012639 0.003045
9.17610 9.65047 11.64163 -0.003179 0.001335 -0.011280
12.57816 11.97420 0.39300 0.019614 0.007493 0.017922
0.44693 12.10717 0.80199 -0.022021 -0.002544 -0.007371
0.76399 12.50342 2.10647 0.011288 -0.001487 0.009238
13.20281 12.79995 2.96499 -0.002055 -0.004150 -0.009761
11.86923 12.77523 2.53456 0.007577 -0.002535 0.002354
11.55126 12.34784 1.26231 0.006953 0.002374 -0.005743
12.54376 12.31779 5.25765 -0.000506 -0.023977 -0.007749
12.59329 13.03342 6.53728 -0.009105 -0.001172 0.015395
0.17567 0.48408 6.50732 -0.009581 -0.013029 -0.012990
0.66149 0.53517 5.08306 0.003481 -0.000999 -0.002757
0.59239 1.17396 7.64221 -0.003834 0.008175 0.010109
13.29225 0.96875 8.75743 0.022176 -0.000037 -0.017220
12.13032 0.20256 8.73177 -0.001416 0.017000 0.024418
11.76878 12.89027 7.64211 -0.011634 0.004559 0.000348
11.43415 0.30740 10.02778 0.009431 0.007996 -0.008865
0.02144 1.49485 10.20550 0.003658 -0.010231 -0.008561
11.89236 1.47500 12.18750 0.001696 0.000898 -0.008801
10.54226 1.48590 12.58660 -0.003268 0.005421 0.012151
10.21053 1.93011 0.38683 0.008518 -0.002442 -0.015096
11.18084 2.39658 1.27547 -0.006387 -0.002232 -0.008338
12.52611 2.36477 0.89943 0.010297 0.000762 -0.002196
12.86585 1.89569 13.11283 -0.009327 0.004725 0.006328
9.78125 3.38497 3.03965 0.011771 -0.002319 -0.019077
8.83249 4.03106 2.23963 -0.020906 0.015767 0.009624
7.76427 4.71226 2.83270 0.006560 -0.002361 -0.014095
7.63247 4.75334 4.21954 -0.007147 0.010774 -0.002808
8.57737 4.09071 5.01621 0.008762 -0.003813 0.007921
9.63927 3.40600 4.43561 -0.004982 0.006299 0.015729
5.39600 5.37636 5.39189 -0.008378 -0.003987 -0.003034
5.11975 6.51779 6.34048 -0.014889 -0.006647 0.003258
6.22774 7.37354 6.32975 -0.001524 -0.028647 -0.019271
7.17119 6.88479 5.29857 -0.022017 -0.006877 0.018324
6.37211 8.45334 7.19812 -0.003126 0.003668 0.001498
5.30271 8.66045 8.05890 0.003686 0.000800 -0.008115
4.14925 7.87400 8.01971 0.009735 0.020198 0.005463
4.02676 6.77015 7.17211 -0.005328 -0.002943 -0.006329
3.14634 8.49823 8.93207 0.021494 0.012396 -0.011727
5.10362 9.76018 9.03443 0.000178 0.005686 0.003018
3.03889 10.78938 10.00752 0.002511 -0.006051 -0.006728
1.67371 10.94276 9.73960 -0.009864 0.005311 -0.006723
1.00325 12.11162 10.09346 0.004013 -0.011545 -0.004989
1.70729 13.19214 10.63306 -0.005990 0.013736 0.009982
3.03798 12.99627 11.01759 0.007086 -0.005230 -0.001333
3.69639 11.79964 10.73184 0.004387 0.002116 -0.002033
1.46902 3.64566 10.05419 0.045992 0.002807 0.043963
0.06894 3.06856 10.20742 0.008351 0.001935 0.033228
12.54542 3.59405 9.18563 -0.039565 -0.010436 0.014865
12.94463 4.30618 8.10704 0.027554 -0.003622 -0.008071
0.88295 4.53086 7.86195 0.010606 -0.015682 0.019018
1.83860 4.18606 8.75504 -0.020678 0.002373 -0.008488
11.05849 5.87042 7.89789 -0.001316 -0.013580 0.005989
10.85421 6.99720 6.98546 -0.003192 0.002334 0.006290
11.50057 6.71313 5.77393 -0.001578 0.001960 0.003292
12.28556 5.46915 5.96097 0.028079 -0.031816 -0.030567
11.37933 7.53909 4.66034 -0.006709 0.012072 -0.004977
10.62097 8.68472 4.87667 0.009727 -0.011704 0.013608
10.09729 9.01552 6.12842 0.002050 -0.002944 -0.000204
10.17150 8.17877 7.22886 0.006727 0.010758 -0.017252
9.32160 10.26260 6.00460 -0.004997 0.014150 -0.008270
10.09015 9.66867 3.89988 0.001485 0.015802 -0.057926
8.60696 11.69709 4.12497 0.007590 -0.011640 0.001915
7.81314 11.58376 2.97969 0.001097 0.001861 0.006501
7.01811 12.65420 2.57035 -0.000051 0.000363 0.003082
7.02236 0.36837 3.32080 -0.013136 0.023541 0.003574
7.86059 0.49514 4.43327 0.000770 -0.003438 -0.002568
8.65444 12.90593 4.83139 0.005472 0.000931 0.003497
5.57837 1.72904 1.92997 -0.019061 0.012924 -0.022410
4.38968 2.45655 2.03595 0.013806 -0.007832 -0.013985
3.74994 2.86886 0.87071 -0.002671 0.003603 -0.008843
4.24388 2.55111 13.08600 -0.009283 0.002044 0.005851
5.42834 1.81937 13.00520 -0.007228 0.003245 -0.014867
6.13266 1.41466 0.68696 -0.005085 0.002379 0.015742
12.02939 6.88482 10.91900 -0.013663 0.003196 -0.002172
3.39541 8.49040 1.83058 0.016310 -0.010174 0.014367
6.16464 2.15015 8.81556 0.008856 -0.008510 -0.002427
8.37264 7.44297 12.34132 -0.007785 0.016119 0.001381
13.37906 13.01261 4.36368 0.006117 0.008382 0.018706
12.25554 1.05556 10.87139 -0.009335 0.004710 0.010344
6.70597 5.63097 4.87965 0.010284 -0.004434 0.001605
3.74598 9.66676 9.46983 -0.004306 0.002891 -0.008614
12.02623 5.03532 7.30387 -0.021302 0.000709 -0.002590
9.30035 10.57834 4.64288 -0.012141 0.011713 0.013515
3.76759 11.09615 6.70726 -0.004431 0.001689 0.013253
12.14506 4.87036 12.08201 -0.016779 -0.026496 -0.004105
12.50355 8.98676 10.03897 -0.011665 -0.012267 -0.008862
3.09449 6.24036 2.43638 0.007647 0.009948 0.018511
3.32148 10.49048 0.59758 0.013501 0.017559 0.011229
12.22216 11.47460 12.60988 -0.004717 -0.012173 -0.017632
7.74112 1.04713 10.16588 0.003536 -0.014129 0.012764
4.77150 3.82561 7.95932 0.003955 -0.016070 0.000725
9.73282 5.74426 13.26031 -0.001431 0.019220 -0.002962
6.45443 8.42040 11.38298 -0.004951 0.006563 -0.008223
10.93045 2.77058 2.58954 -0.023479 0.013178 -0.000178
11.93557 11.28339 5.01656 0.007587 0.010274 0.000182
1.48955 1.27128 4.57857 0.008567 0.006942 0.022350
10.32626 13.31288 10.27992 -0.012227 -0.009851 -0.017587
2.23115 3.72084 11.02546 -0.029433 0.000360 -0.046339
1.20797 1.01152 10.84110 -0.003318 -0.029498 0.002104
4.69686 4.42717 5.10507 0.000947 -0.002115 -0.004574
8.16517 7.44369 4.85674 0.014515 0.023910 -0.002258
2.00826 8.09801 9.14634 -0.018167 -0.021396 -0.003248
5.91554 10.60065 9.37512 -0.010227 -0.006263 -0.008599
6.19406 1.44058 3.13246 0.027926 -0.021861 0.024678
10.50403 5.66330 8.97559 -0.023258 -0.016375 0.025016
13.03889 4.90725 5.18522 -0.001234 -0.001923 -0.019178
8.76370 10.87966 6.90846 -0.013065 0.006330 0.027076
10.23354 9.68844 2.69189 -0.002189 0.001953 0.011793
1.31914 9.91520 11.91286 -0.004549 -0.018981 0.001580
1.04180 5.26579 0.46602 0.007913 0.007239 0.006202
5.21937 10.36061 2.40345 0.007405 0.004116 0.000492
5.37331 11.62537 4.53370 0.008934 0.015691 0.015537
2.20459 9.21172 6.17991 -0.012559 0.002679 0.014002
2.06313 7.93594 4.05101 -0.010109 -0.009366 -0.008128
6.47836 11.56820 6.68578 0.004666 -0.005648 -0.000683
7.50038 0.09022 7.68933 0.001834 0.007701 0.008514
3.58950 1.72459 8.48710 -0.002290 0.003243 0.003786
2.56150 13.14767 7.48800 -0.010032 -0.008233 -0.000943
5.34180 6.19426 9.67187 0.012387 -0.020211 -0.002304
8.91232 3.29920 11.83947 -0.008174 0.023016 0.006493
10.28907 7.69475 0.75325 0.005243 0.015026 -0.003113
12.03546 9.43171 0.82225 0.001636 0.008897 -0.006377
10.11531 11.48499 11.01443 -0.000160 -0.009678 -0.004995
8.37226 9.74027 10.91173 0.004322 -0.010666 -0.001155
1.24308 11.84813 0.10397 0.006260 0.004520 0.011620
1.80679 12.53721 2.42281 0.002394 0.002665 0.020725
11.07190 13.06621 3.21767 -0.004912 0.001122 -0.001294
10.51163 12.27650 0.94672 -0.000022 -0.000522 -0.013585
1.45621 1.83618 7.60846 0.001277 0.001714 0.022604
10.90650 12.22195 7.67651 0.003616 -0.007490 -0.020348
9.77467 1.11292 11.91073 0.005325 -0.001675 -0.001388
9.16282 1.89005 0.68444 0.003338 -0.005944 -0.016996
13.28613 2.68373 1.61463 -0.004558 -0.001807 0.004963
0.45296 1.85814 12.88912 -0.003295 0.004429 0.019582
8.96487 4.06950 1.16149 -0.014620 0.005632 0.004148
7.04794 5.24762 2.20742 0.001007 -0.002606 0.001056
8.48605 4.13743 6.10433 0.010716 -0.008910 -0.013755
10.38755 2.90085 5.04878 -0.004267 0.006221 -0.003986
7.24601 9.10422 7.20450 -0.000978 0.013635 0.008807
3.13166 6.15251 7.15741 -0.001187 -0.014560 -0.014549
1.09783 10.14116 9.28372 0.004946 0.005351 0.000933
13.40359 12.13409 9.90208 0.019036 -0.007093 -0.000542
3.56583 0.32933 11.53253 0.000294 -0.017166 -0.006232
4.73684 11.68193 11.02268 -0.003472 -0.002374 -0.003367
13.20541 3.36773 11.18297 0.017727 0.009731 -0.002924
11.48760 3.42879 9.39026 0.029040 0.003901 -0.008400
1.15724 5.00937 6.92142 -0.010285 -0.005322 0.000464
2.89060 4.40263 8.57502 0.007725 -0.007751 0.005766
11.81555 7.29005 3.69287 -0.002008 0.000207 -0.014412
9.71877 8.42380 8.18914 -0.006873 -0.001200 0.024313
7.79374 10.64477 2.42646 -0.006407 0.012001 0.003911
6.36329 12.53935 1.70759 0.002081 0.010216 0.010873
7.84361 1.43213 4.98635 0.007307 -0.006203 0.000737
9.28478 13.00025 5.71327 0.003889 -0.011711 -0.000089
4.00093 2.70216 3.02509 0.002661 0.004203 0.005692
2.83012 3.44999 0.94940 -0.005664 0.011530 -0.012696
5.84841 1.54342 12.03767 -0.006844 0.004727 -0.004385
7.06928 0.86435 0.60931 0.000176 0.001857 0.006840
11.24546 6.63183 10.30906 -0.002584 -0.001038 -0.003654
3.72646 2.87796 12.18656 -0.007253 -0.001940 -0.004717
-----------------------------------------------------------------------------------
total drift: -0.043843 -0.062109 0.038140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4790859123 eV
energy without entropy= -1428.5279249893 energy(sigma->0) = -1428.49536560
d Force = 0.2808836E-03[ 0.186E-04, 0.543E-03] d Energy = 0.2835123E-03-0.263E-05
d Force = 0.4948513E+00[ 0.494E+00, 0.496E+00] d Ewald = 0.4948510E+00 0.261E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.6631970E-03 (-0.7829249E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5114099 magnetization
free energy = -0.142847975662E+04 energy without entropy= -0.142852860728E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1568834E-03 (-0.2002263E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5113070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
0.9095
free energy = -0.142847991350E+04 energy without entropy= -0.142852870061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.1179352E-04 (-0.6416612E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5113016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
0.9698 1.7439
free energy = -0.142847990171E+04 energy without entropy= -0.142852870491E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) : 0.2089291E-05 (-0.2739683E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5113016 magnetization
free energy = -0.142847989962E+04 energy without entropy= -0.142852864000E+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 -55.2113 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 -55.3061 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 -55.3741 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 -55.3853 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 -75.5099 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 -22.4448 2.00000
10 -22.4240 2.00000
11 -22.3791 2.00000
12 -22.3760 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 -13.0203 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
230 -5.5280 2.00000
231 -5.5094 2.00000
232 -5.4967 2.00000
233 -5.4929 2.00000
234 -5.4376 2.00000
235 -5.4276 2.00000
236 -5.3776 2.00000
237 -5.3533 2.00000
238 -5.3311 2.00000
239 -5.3048 2.00000
240 -5.2841 2.00000
241 -5.2611 2.00000
242 -5.2312 2.00000
243 -5.2152 2.00000
244 -5.1852 2.00000
245 -5.1652 2.00000
246 -5.1531 2.00000
247 -5.0959 2.00000
248 -5.0805 2.00000
249 -5.0698 2.00000
250 -5.0523 2.00000
251 -5.0337 2.00000
252 -4.9858 2.00000
253 -4.9559 2.00000
254 -4.9405 2.00000
255 -4.9134 2.00000
256 -4.8946 2.00000
257 -4.8290 2.00000
258 -4.8184 2.00000
259 -4.7932 2.00000
260 -4.7600 2.00000
261 -4.7455 2.00000
262 -4.7108 2.00000
263 -4.6697 2.00000
264 -4.6192 2.00000
265 -4.6047 2.00000
266 -4.5369 2.00000
267 -4.4637 2.00000
268 -4.3743 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
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.450 -0.026 -0.312 -0.105 -0.003 -0.070
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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 -3821.80019 86.12481 -2992.25668 -201.68617 2252.37247 1113.07659
Hartree 5989.31434 9652.46895 6510.27627 -324.75693 1150.52384 216.11131
E(xc) -2772.70421 -2774.56200 -2772.36978 0.99529 5.77354 4.78652
Local -10802.64071-18464.71385-12211.20273 553.43570 -3332.22011 -1251.87407
n-local -1260.18967 -1258.89222 -1258.05155 -8.26056 -0.00918 -5.35821
augment 137.06014 139.31609 140.80115 -0.36122 2.30335 0.29360
Kinetic 11611.08211 11705.00026 11664.35905 -16.87494 -80.36218 -71.12276
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5791051 -14.9588781 -18.1451830 2.4911716 -1.6182725 5.9129735
in kB -12.8331080 -9.8047841 -11.8932450 1.6328363 -1.0606953 3.8756535
external PRESSURE = -11.5103790 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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-.274E+02 -.339E+02 -.467E+02 0.307E+02 0.344E+02 0.515E+02 -.334E+01 -.494E+00 -.478E+01 -.621E-03 -.405E-04 -.384E-03
0.381E+02 -.158E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.209E+01 -.135E+01 -.534E+01 0.695E-03 -.161E-03 -.334E-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 -.694E-05 0.119E-03
-.147E+02 0.258E+02 0.250E+02 0.169E+02 -.273E+02 -.301E+02 -.222E+01 0.150E+01 0.507E+01 -.551E-03 0.127E-03 0.293E-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 0.650E-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 0.301E-03 0.998E-04 0.135E-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 -.350E-03 0.703E-03
-----------------------------------------------------------------------------------------------
0.855E+01 0.440E+01 0.606E+02 0.659E-12 0.959E-13 0.149E-11 -.860E+01 -.444E+01 -.606E+02 0.350E-02 -.128E-01 -.788E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56929 5.99177 11.83422 -0.006827 -0.013752 0.005589
0.26555 6.68842 12.46376 -0.002045 -0.003639 0.002324
0.35338 7.96263 11.88532 0.002661 0.003422 -0.001227
12.74386 8.07913 10.82269 0.001099 0.001283 0.001554
1.27677 8.90653 12.31968 -0.004698 -0.009129 -0.006098
2.08858 8.48841 13.36686 -0.006648 -0.016726 -0.012854
2.04730 7.20484 0.45619 -0.002584 -0.014062 -0.006257
1.13934 6.25234 0.01174 -0.009153 -0.002533 -0.010441
2.89628 7.17231 1.67248 0.004925 -0.003759 -0.005713
3.01538 9.31687 0.73779 0.008851 0.008763 -0.003747
3.65230 9.06558 3.10431 0.003649 0.004377 -0.008396
4.58387 10.09135 3.24438 -0.001239 -0.005998 0.006546
4.66586 10.80479 4.44051 0.002659 0.005900 0.006241
3.81011 10.46953 5.48746 -0.007124 0.003429 0.014159
2.88257 9.42898 5.35468 -0.000384 0.000563 -0.005408
2.80278 8.72714 4.16665 0.007149 0.000987 -0.006053
4.44718 12.27049 7.00548 -0.004084 -0.002661 0.002049
5.83522 12.37338 7.03339 -0.005248 0.006858 0.002473
6.41670 0.03281 7.60469 0.000662 0.001365 0.000212
5.60553 1.03902 8.13109 -0.008391 -0.004892 -0.003171
4.21290 0.94275 8.05971 0.003086 0.000221 -0.000212
3.63856 13.29089 7.49254 0.003369 0.007904 0.002272
7.15831 2.06259 9.82552 -0.001318 0.000799 0.002109
7.27366 3.43169 10.39757 -0.002026 0.008129 0.002669
6.31207 4.24434 9.78833 0.002903 0.011781 0.004451
5.62833 3.44853 8.74765 0.015772 0.006787 0.014200
6.10427 5.57423 10.14175 0.000902 0.005129 0.000200
6.97782 6.05746 11.10743 0.001656 -0.005228 -0.000541
7.95975 5.25257 11.69140 0.000384 -0.002759 0.004764
8.13290 3.90863 11.38102 -0.005029 -0.003860 -0.000551
8.81301 6.10644 12.54403 -0.013161 0.002775 -0.005342
7.16854 7.45051 11.59156 0.014215 0.001878 0.009326
9.23042 8.56478 12.53059 -0.000616 -0.004851 0.001380
10.26867 8.50503 0.03202 -0.002417 0.002405 -0.003399
11.26004 9.47606 0.05929 0.001618 0.009920 -0.007733
11.19395 10.52859 12.61878 0.019183 0.023810 -0.009372
10.15728 10.63434 11.69229 0.010511 -0.004746 0.002922
9.17591 9.65044 11.64122 0.000672 -0.007056 -0.001954
12.57815 11.97422 0.39314 0.020242 0.006251 0.004505
0.44667 12.10733 0.80225 -0.008149 -0.003609 -0.002085
0.76432 12.50339 2.10686 0.005119 -0.003216 -0.001147
13.20303 12.79976 2.96494 -0.004715 0.000424 0.003661
11.86948 12.77514 2.53453 0.002126 -0.003715 -0.006316
11.55123 12.34798 1.26209 0.005150 0.002230 0.001128
12.54387 12.31734 5.25749 0.006953 0.002684 0.008151
12.59297 13.03343 6.53747 -0.000527 -0.004047 0.000225
0.17541 0.48396 6.50738 -0.004088 -0.004654 -0.002532
0.66149 0.53512 5.08345 0.004863 -0.000314 -0.006873
0.59228 1.17414 7.64237 0.001363 0.002467 -0.005961
13.29261 0.96890 8.75733 0.006756 -0.005112 -0.002443
12.13047 0.20302 8.73197 -0.007185 0.003048 0.005603
11.76857 12.89050 7.64213 -0.011146 0.007279 0.011219
11.43429 0.30763 10.02758 -0.010257 -0.000219 -0.002703
0.02161 1.49445 10.20553 0.002043 0.009164 -0.006608
11.89228 1.47509 12.18733 0.003467 0.003973 0.001773
10.54219 1.48591 12.58657 -0.002076 -0.001008 -0.004316
10.21083 1.93013 0.38661 0.000784 -0.000982 -0.007910
11.18096 2.39661 1.27550 -0.011137 -0.001544 -0.016343
12.52633 2.36489 0.89961 0.001473 0.002445 0.006402
12.86561 1.89585 13.11310 -0.006184 0.000749 -0.004914
9.78137 3.38506 3.03967 -0.006153 0.006252 -0.017181
8.83224 4.03128 2.23989 -0.007814 0.007721 -0.003493
7.76421 4.71234 2.83258 -0.007918 0.007717 -0.006375
7.63236 4.75357 4.21951 0.004543 0.001425 -0.004033
8.57752 4.09069 5.01609 -0.002848 0.004188 0.003516
9.63927 3.40608 4.43583 0.004698 0.001234 -0.000536
5.39597 5.37605 5.39159 -0.011816 0.004062 0.006884
5.11937 6.51760 6.34057 -0.003357 -0.011202 -0.007897
6.22747 7.37314 6.32962 -0.000156 -0.011603 -0.005674
7.17080 6.88471 5.29891 0.011921 0.006445 -0.001830
6.37215 8.45334 7.19795 -0.002961 -0.003850 -0.004929
5.30291 8.66047 8.05861 -0.004213 0.008975 0.004124
4.14942 7.87424 8.01954 0.006249 0.009077 -0.000862
4.02656 6.77017 7.17202 -0.003428 -0.000229 -0.003324
3.14670 8.49817 8.93158 -0.010907 0.010593 0.002316
5.10353 9.76038 9.03459 -0.000849 -0.007286 -0.010902
3.03894 10.78945 10.00736 -0.001717 -0.007085 -0.006925
1.67365 10.94277 9.73936 -0.001463 -0.000876 -0.005476
1.00341 12.11139 10.09334 0.002061 0.002228 0.000724
1.70743 13.19204 10.63330 -0.007863 0.004549 0.003731
3.03832 12.99603 11.01757 -0.007651 0.002880 -0.002693
3.69663 11.79960 10.73174 0.000656 -0.005227 -0.005451
1.46962 3.64565 10.05471 0.001448 0.000266 -0.008804
0.06946 3.06866 10.20767 -0.006733 -0.006631 0.034420
12.54545 3.59385 9.18589 -0.018964 0.003416 -0.003131
12.94489 4.30597 8.10683 0.005317 -0.013481 0.011739
0.88301 4.53048 7.86224 0.005836 -0.007207 0.005700
1.83849 4.18589 8.75524 -0.004117 0.002232 -0.006427
11.05834 5.87019 7.89797 -0.008846 -0.016070 0.017303
10.85420 6.99723 6.98555 0.001220 -0.002761 0.003901
11.50060 6.71317 5.77394 -0.000929 0.000867 0.001105
12.28566 5.46884 5.96052 0.010625 -0.016296 -0.015476
11.37920 7.53933 4.66032 -0.001689 0.001978 -0.000825
10.62106 8.68482 4.87657 0.004136 -0.003116 0.012011
10.09731 9.01562 6.12835 0.001821 0.002168 -0.002749
10.17163 8.17895 7.22874 0.001901 0.007750 -0.003857
9.32160 10.26276 6.00464 -0.012513 0.019322 -0.000117
10.09024 9.66882 3.89934 -0.004552 0.013441 -0.005769
8.60698 11.69725 4.12503 0.008022 -0.013305 0.002500
7.81306 11.58387 2.97973 0.003455 0.003838 0.009952
7.01804 12.65409 2.57028 -0.000548 0.011126 0.008282
7.02247 0.36832 3.32094 -0.013026 0.022939 0.003145
7.86082 0.49504 4.43347 -0.001287 -0.004007 -0.006102
8.65472 12.90600 4.83169 0.002140 -0.004154 -0.002976
5.57826 1.72910 1.92981 -0.008408 0.007228 -0.004251
4.38980 2.45650 2.03564 0.001681 0.000448 -0.010628
3.74981 2.86900 0.87041 -0.003100 0.003281 0.003044
4.24359 2.55119 13.08589 -0.010148 0.003036 -0.005924
5.42803 1.81952 13.00504 0.000142 -0.001478 0.002339
6.13254 1.41471 0.68713 -0.007393 0.004190 -0.003949
12.02877 6.88473 10.91888 -0.003547 0.008927 0.003362
3.39576 8.49045 1.83036 0.011646 -0.022154 0.019704
6.16483 2.15012 8.81542 0.006812 -0.001967 -0.000449
8.37272 7.44311 12.34153 -0.013394 0.012319 -0.002613
13.37921 13.01255 4.36387 0.005421 0.005588 0.011423
12.25536 1.05576 10.87135 -0.006393 0.002368 0.008449
6.70609 5.63086 4.87970 0.003043 -0.001184 0.004187
3.74578 9.66691 9.46959 0.002948 -0.002452 -0.011425
12.02591 5.03500 7.30361 -0.009575 -0.004962 0.002510
9.30030 10.57845 4.64286 -0.012092 0.011864 0.016239
3.76736 11.09612 6.70762 0.001455 0.004840 0.005900
12.14481 4.87011 12.08183 -0.006794 0.001377 -0.009988
12.50321 8.98647 10.03867 -0.013360 -0.010702 -0.011245
3.09473 6.24051 2.43703 0.006245 0.011150 0.014290
3.32175 10.49045 0.59800 0.005374 0.002454 0.007257
12.22242 11.47471 12.60948 -0.011135 -0.014428 -0.005587
7.74100 1.04733 10.16622 -0.016975 0.023663 0.001480
4.77156 3.82516 7.95932 0.005949 -0.015078 0.001056
9.73287 5.74486 13.26029 -0.000911 0.016137 -0.000801
6.45448 8.42021 11.38273 0.015134 -0.021128 -0.002719
10.92993 2.77086 2.58914 -0.010135 0.008613 0.007024
11.93566 11.28336 5.01628 -0.000934 -0.008200 -0.004106
1.48970 1.27142 4.57933 0.004311 0.002621 0.023022
10.32616 13.31260 10.27911 0.004091 -0.001046 -0.017707
2.23120 3.72097 11.02513 0.011627 0.003297 0.005647
1.20755 1.01123 10.84123 0.009235 -0.034506 0.008593
4.69672 4.42698 5.10491 0.001003 -0.006140 -0.008110
8.16505 7.44423 4.85699 -0.016297 0.005149 0.011492
2.00834 8.09757 9.14612 0.008080 -0.011746 -0.009469
5.91540 10.60077 9.37501 -0.004268 0.001113 -0.003415
6.19429 1.44060 3.13282 0.019686 -0.018222 0.009543
10.50364 5.66277 8.97591 -0.010254 -0.010289 0.001246
13.03883 4.90710 5.18485 0.006822 -0.008388 -0.025562
8.76349 10.87965 6.90892 -0.002781 -0.003258 0.009132
10.23338 9.68870 2.69194 0.002973 0.002743 -0.028814
1.31895 9.91493 11.91273 -0.002161 -0.019544 0.004239
1.04205 5.26577 0.46636 0.006391 0.014345 0.000537
5.21926 10.36058 2.40384 0.009586 0.004519 -0.002265
5.37353 11.62579 4.53426 0.007429 0.013252 0.012805
2.20456 9.21187 6.17988 -0.011533 0.003222 0.012945
2.06299 7.93577 4.05062 -0.005564 -0.003894 -0.004332
6.47826 11.56829 6.68587 0.006343 -0.006674 -0.000657
7.50038 0.09053 7.68965 0.005346 0.006835 0.008184
3.58961 1.72454 8.48715 -0.000707 0.001665 0.002741
2.56126 13.14740 7.48795 -0.002888 -0.006041 -0.000074
5.34174 6.19390 9.67148 0.013731 -0.016911 0.000369
8.91248 3.29968 11.83994 -0.009641 0.019698 0.004026
10.28934 7.69516 0.75328 0.002959 0.010589 -0.001379
12.03582 9.43196 0.82237 -0.000203 0.007183 -0.006897
10.11522 11.48468 11.01424 0.001345 -0.009283 -0.004899
8.37204 9.74000 10.91137 0.004161 -0.009747 -0.001625
1.24298 11.84832 0.10453 0.007315 0.003259 0.007771
1.80698 12.53733 2.42359 0.003340 0.001622 0.017701
11.07202 13.06614 3.21732 -0.005798 0.002035 0.002545
10.51163 12.27638 0.94612 0.002434 0.001355 -0.009952
1.45616 1.83621 7.60926 0.003319 0.002416 0.018130
10.90663 12.22165 7.67576 0.003259 -0.004122 -0.014673
9.77449 1.11271 11.91041 0.011701 0.002202 0.005899
9.16294 1.88979 0.68372 0.005495 -0.004084 -0.013936
13.28629 2.68380 1.61505 -0.006008 -0.003052 0.001410
0.45273 1.85832 12.88989 -0.000197 0.003645 0.015758
8.96427 4.06978 1.16153 -0.013262 0.004006 0.010133
7.04770 5.24775 2.20712 0.006576 -0.006780 0.005837
8.48649 4.13707 6.10399 0.007880 -0.006875 -0.005194
10.38760 2.90092 5.04885 -0.003979 0.005670 -0.002243
7.24575 9.10460 7.20489 0.001607 0.011161 0.005041
3.13186 6.15215 7.15691 -0.006439 -0.013796 -0.011279
1.09767 10.14111 9.28362 0.006552 0.005530 0.000774
13.40375 12.13382 9.90196 0.018238 -0.005813 -0.000207
3.56598 0.32898 11.53245 0.004267 -0.012587 -0.002754
4.73692 11.68194 11.02270 0.000295 -0.003724 -0.003118
13.20595 3.36814 11.18321 0.017445 0.006171 -0.004818
11.48773 3.42895 9.38995 0.022333 0.000780 -0.003564
1.15669 5.00916 6.92156 -0.005524 -0.006465 0.002035
2.89060 4.40229 8.57531 0.005474 -0.006721 0.003833
11.81526 7.29019 3.69285 -0.000983 -0.000260 -0.016073
9.71879 8.42363 8.18942 -0.003102 -0.001151 0.014205
7.79345 10.64512 2.42647 -0.005085 0.005831 0.002341
6.36311 12.53962 1.70757 0.002401 0.008615 0.010803
7.84387 1.43196 4.98641 0.006659 -0.001880 0.002858
9.28509 12.99991 5.71355 0.004286 -0.010166 0.000794
4.00130 2.70211 3.02494 0.001582 0.004692 0.004365
2.83004 3.45030 0.94888 -0.004561 0.010387 -0.010307
5.84803 1.54366 12.03774 -0.003271 0.002314 -0.011299
7.06921 0.86444 0.60975 0.000226 0.002007 0.004600
11.24521 6.63180 10.30877 -0.009983 -0.004583 -0.008123
3.72607 2.87800 12.18630 -0.004409 -0.003370 -0.000215
-----------------------------------------------------------------------------------
total drift: -0.046927 -0.059594 0.035038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4798996159 eV
energy without entropy= -1428.5286399985 energy(sigma->0) = -1428.49614641
d Force = 0.8085980E-03[ 0.455E-03, 0.116E-02] d Energy = 0.8137036E-03-0.511E-05
d Force = 0.7447922E+00[ 0.744E+00, 0.746E+00] d Ewald = 0.7447918E+00 0.326E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000814 1 .order -0.000809 -0.001162 -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 = 0.810E-04
gamma = 0.77074
trial = 0.28346
opt step = 0.46559 (harmonic = 0.46559) maximal distance =0.00131669
next E = -1428.480041 (d E = -0.00095)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.8402046E-04 (-0.3233840E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5108937 magnetization
free energy = -0.142847998573E+04 energy without entropy= -0.142852878057E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.6600431E-04 (-0.8384902E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5108507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
0.8916
free energy = -0.142848005173E+04 energy without entropy= -0.142852878349E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) : 0.5196220E-05 (-0.2379224E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5108507 magnetization
free energy = -0.142848004653E+04 energy without entropy= -0.142852880237E+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 -55.3061 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 -56.4398 84 -55.0114 85 -55.0065
86 -56.0214 87 -55.1653 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
106 -53.7760 107 -53.8385 108 -53.6381 109 -53.9697 110 -54.0354
111 -70.2553 112 -70.5952 113 -70.8941 114 -70.8544 115 -70.6722
116 -70.5480 117 -70.5854 118 -70.6811 119 -71.1716 120 -70.7806
121 -77.2430 122 -75.8210 123 -75.7980 124 -75.9227 125 -75.9773
126 -76.8456 127 -76.0785 128 -76.1738 129 -76.1286 130 -76.1385
131 -77.2813 132 -76.0743 133 -75.9188 134 -75.5080 135 -75.7479
136 -77.1787 137 -75.8374 138 -76.0023 139 -75.9963 140 -75.8701
141 -77.1223 142 -76.6780 143 -76.4222 144 -76.0468 145 -75.9704
146 -37.9348 147 -38.0846 148 -37.6013 149 -37.6164 150 -37.7363
151 -37.7468 152 -37.4680 153 -37.4931 154 -37.7349 155 -37.6348
156 -38.3887 157 -38.1928 158 -37.2687 159 -37.4034 160 -36.9389
161 -37.2675 162 -37.3189 163 -37.4093 164 -37.5651 165 -37.4269
166 -38.2713 167 -38.1016 168 -37.2221 169 -37.6973 170 -37.3906
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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 -3821.32129 85.38719 -2992.47550 -201.47404 2253.26537 1113.08238
Hartree 5989.49362 9652.14870 6509.91941 -324.61764 1150.90661 216.07918
E(xc) -2772.69414 -2774.55509 -2772.36061 0.99624 5.77533 4.78878
Local -10803.24293-18463.77047-12210.60897 553.08072 -3333.40837 -1251.81780
n-local -1260.17552 -1258.87962 -1258.04115 -8.26025 -0.01350 -5.34502
augment 137.05905 139.31925 140.79969 -0.36227 2.30271 0.29372
Kinetic 11610.98416 11705.03949 11664.25008 -16.95319 -80.44454 -71.30193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5979640 -15.0114746 -18.2179620 2.4095751 -1.6163947 5.7793066
in kB -12.8454690 -9.8392584 -11.9409479 1.5793540 -1.0594645 3.7880416
external PRESSURE = -11.5418918 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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.399E+02 -.227E+02 0.243E+01 -.440E+02 0.261E+02 -.496E+01 0.415E+01 -.335E+01 0.254E+01 -.929E-04 -.194E-03 0.122E-03
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0.480E+02 0.327E+02 -.632E+01 -.527E+02 -.364E+02 0.655E+01 0.467E+01 0.362E+01 -.240E+00 0.521E-03 -.277E-03 0.190E-04
0.653E+02 0.179E+02 0.125E+02 -.694E+02 -.201E+02 -.162E+02 0.416E+01 0.217E+01 0.374E+01 0.683E-03 0.565E-04 0.771E-03
0.653E+02 0.124E+02 -.876E+01 -.709E+02 -.127E+02 0.103E+02 0.556E+01 0.242E+00 -.156E+01 0.601E-03 0.319E-03 0.551E-03
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0.114E+02 -.717E+01 0.422E+02 -.106E+02 0.748E+01 -.480E+02 -.767E+00 -.306E+00 0.587E+01 0.827E-03 -.247E-03 0.207E-04
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0.380E+02 0.215E+02 0.613E+02 -.415E+02 -.221E+02 -.660E+02 0.352E+01 0.626E+00 0.463E+01 0.115E-04 -.425E-03 -.380E-03
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0.563E+02 0.234E+01 0.314E+02 -.619E+02 -.419E+01 -.357E+02 0.559E+01 0.185E+01 0.432E+01 0.600E-05 0.262E-03 -.194E-03
0.892E+01 -.182E+02 0.176E+02 -.118E+02 0.200E+02 -.224E+02 0.290E+01 -.184E+01 0.486E+01 -.349E-03 0.200E-03 -.603E-03
-----------------------------------------------------------------------------------------------
0.860E+01 0.439E+01 0.606E+02 0.870E-13 -.131E-11 -.249E-12 -.870E+01 -.445E+01 -.606E+02 0.571E-01 -.533E-02 0.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56908 5.99192 11.83402 -0.012190 -0.036252 0.013082
0.26539 6.68839 12.46360 0.001343 0.000347 0.003412
0.35330 7.96268 11.88518 0.001064 -0.003322 0.000796
12.74351 8.07897 10.82252 0.006934 0.007352 0.003891
1.27691 8.90636 12.31974 -0.007757 -0.006935 -0.010544
2.08883 8.48827 13.36686 -0.010977 -0.021196 -0.015968
2.04750 7.20457 0.45623 -0.003109 -0.007278 -0.010006
1.13936 6.25239 0.01163 -0.010880 -0.011269 -0.007292
2.89642 7.17220 1.67259 0.007156 -0.004220 -0.004099
3.01537 9.31667 0.73770 0.018270 0.024301 0.000127
3.65234 9.06545 3.10429 0.005767 0.008386 -0.005675
4.58385 10.09128 3.24458 0.000573 -0.002221 0.008460
4.66596 10.80504 4.44068 -0.000397 0.000754 0.004043
3.81010 10.46969 5.48753 -0.007765 0.002548 0.015821
2.88259 9.42910 5.35465 -0.002328 -0.001407 -0.006370
2.80280 8.72708 4.16667 0.004135 -0.001184 -0.007667
4.44719 12.27058 7.00540 -0.006412 -0.005162 0.005156
5.83523 12.37346 7.03346 -0.004029 0.007806 0.001863
6.41678 0.03294 7.60474 -0.002583 -0.002194 -0.001144
5.60554 1.03904 8.13104 -0.005182 -0.004864 -0.002098
4.21300 0.94271 8.05967 -0.003716 0.001823 0.000826
3.63853 13.29085 7.49255 0.001530 0.009916 0.002323
7.15806 2.06306 9.82547 0.017239 -0.034706 0.010901
7.27350 3.43178 10.39751 0.003450 0.013896 0.009722
6.31199 4.24452 9.78831 0.005916 0.005602 0.004165
5.62853 3.44837 8.74761 0.006899 0.014877 0.010048
6.10429 5.57430 10.14179 0.001560 0.007824 0.001259
6.97797 6.05746 11.10758 -0.003008 -0.011036 -0.006311
7.95982 5.25249 11.69155 -0.002484 0.001538 0.004158
8.13289 3.90862 11.38112 -0.006673 -0.005712 -0.002651
8.81287 6.10667 12.54414 -0.004984 -0.003316 -0.002753
7.16882 7.45017 11.59161 -0.003183 0.030225 0.005698
9.23046 8.56486 12.53054 -0.001818 -0.003598 -0.000151
10.26872 8.50513 0.03198 -0.001608 0.002483 -0.002538
11.26019 9.47599 0.05941 0.000889 0.018233 -0.013931
11.19392 10.52862 12.61878 0.023304 0.021345 -0.008924
10.15727 10.63413 11.69217 0.012256 -0.000013 0.001580
9.17578 9.65043 11.64096 0.003578 -0.011587 0.003732
12.57814 11.97424 0.39323 0.019659 0.005175 -0.005024
0.44650 12.10743 0.80243 0.002327 -0.003710 0.002018
0.76453 12.50337 2.10711 0.001446 -0.004965 -0.008167
13.20317 12.79963 2.96491 -0.006002 0.003181 0.012660
11.86965 12.77508 2.53451 -0.002374 -0.004574 -0.012222
11.55121 12.34807 1.26195 0.003096 0.002259 0.005354
12.54393 12.31705 5.25739 0.011531 0.019949 0.018180
12.59276 13.03344 6.53759 0.005137 -0.005921 -0.009425
0.17525 0.48388 6.50741 -0.000412 0.000996 0.004068
0.66149 0.53508 5.08370 0.005792 0.000336 -0.009226
0.59221 1.17426 7.64248 0.004447 -0.001131 -0.015891
13.29283 0.96900 8.75727 -0.003220 -0.008374 0.007047
12.13057 0.20332 8.73210 -0.011113 -0.005798 -0.006944
11.76844 12.89066 7.64214 -0.010744 0.009167 0.017433
11.43438 0.30778 10.02745 -0.023470 -0.005424 0.000531
0.02172 1.49420 10.20556 0.001686 0.021340 -0.005209
11.89223 1.47515 12.18722 0.004913 0.005919 0.007069
10.54214 1.48591 12.58654 -0.002191 -0.005002 -0.014105
10.21102 1.93015 0.38646 -0.005491 -0.000410 -0.003922
11.18104 2.39662 1.27553 -0.014308 -0.000542 -0.019805
12.52647 2.36496 0.89973 -0.003193 0.003222 0.011456
12.86545 1.89596 13.11327 -0.003339 -0.001833 -0.010727
9.78145 3.38512 3.03969 -0.016794 0.010898 -0.016027
8.83208 4.03142 2.24006 -0.000878 0.003507 -0.012756
7.76417 4.71240 2.83250 -0.016916 0.014112 -0.001590
7.63229 4.75371 4.21949 0.012047 -0.004409 -0.004712
8.57761 4.09067 5.01601 -0.009868 0.009174 0.000838
9.63927 3.40613 4.43597 0.010766 -0.001635 -0.010667
5.39595 5.37585 5.39139 -0.014234 0.009221 0.013380
5.11913 6.51747 6.34063 0.004374 -0.013811 -0.014937
6.22730 7.37287 6.32954 -0.000184 -0.001176 0.003481
7.17055 6.88466 5.29913 0.033979 0.014798 -0.015189
6.37217 8.45334 7.19784 -0.003522 -0.008353 -0.008004
5.30304 8.66048 8.05842 -0.009380 0.014120 0.011642
4.14952 7.87439 8.01943 0.003728 0.002011 -0.005234
4.02643 6.77019 7.17196 -0.002040 0.001757 -0.001582
3.14693 8.49813 8.93126 -0.031912 0.009590 0.011652
5.10348 9.76051 9.03469 -0.001658 -0.015440 -0.019769
3.03897 10.78949 10.00726 -0.004489 -0.007590 -0.007217
1.67361 10.94278 9.73920 0.004087 -0.004603 -0.004793
1.00350 12.11125 10.09326 0.000948 0.010860 0.004281
1.70752 13.19198 10.63345 -0.008918 -0.001596 -0.000241
3.03854 12.99588 11.01755 -0.016732 0.007568 -0.003471
3.69678 11.79958 10.73167 -0.001761 -0.009626 -0.007754
1.47001 3.64564 10.05505 -0.027778 -0.001923 -0.043661
0.06980 3.06873 10.20784 -0.015766 -0.011568 0.034795
12.54546 3.59372 9.18606 -0.005346 0.012197 -0.014544
12.94506 4.30584 8.10670 -0.008485 -0.019956 0.024427
0.88305 4.53023 7.86243 0.001774 -0.002070 -0.003357
1.83841 4.18577 8.75537 0.006514 0.001556 -0.004444
11.05825 5.87003 7.89803 -0.014236 -0.017872 0.023572
10.85420 6.99725 6.98561 0.003877 -0.005762 0.002393
11.50062 6.71320 5.77394 -0.000434 0.000223 -0.000563
12.28572 5.46863 5.96023 -0.000889 -0.006286 -0.005739
11.37912 7.53948 4.66030 0.001911 -0.004003 0.001401
10.62112 8.68488 4.87652 0.000607 0.002064 0.010678
10.09733 9.01568 6.12831 0.002392 0.005380 -0.005092
10.17170 8.17907 7.22866 -0.001062 0.005840 0.005010
9.32161 10.26286 6.00467 -0.017192 0.022263 0.005227
10.09030 9.66891 3.89899 -0.008359 0.011652 0.027819
8.60700 11.69735 4.12506 0.007849 -0.013799 0.002491
7.81301 11.58393 2.97975 0.005409 0.004828 0.013075
7.01799 12.65403 2.57024 -0.001102 0.019057 0.012392
7.02253 0.36829 3.32103 -0.011721 0.020072 0.003189
7.86096 0.49498 4.43360 -0.003133 -0.004081 -0.009460
8.65491 12.90604 4.83189 0.000058 -0.008261 -0.007734
5.57819 1.72914 1.92971 -0.002431 0.004006 0.005630
4.38988 2.45647 2.03545 -0.004391 0.004446 -0.008354
3.74973 2.86909 0.87021 -0.003203 0.003446 0.009125
4.24341 2.55124 13.08583 -0.009768 0.002698 -0.013360
5.42782 1.81962 13.00494 0.003988 -0.003894 0.013437
6.13246 1.41474 0.68723 -0.008904 0.005808 -0.014161
12.02837 6.88467 10.91880 0.001263 0.012308 0.006550
3.39599 8.49047 1.83022 0.009312 -0.030589 0.023020
6.16495 2.15010 8.81533 0.005527 0.002371 0.000553
8.37277 7.44319 12.34166 -0.016751 0.010016 -0.005071
13.37931 13.01251 4.36399 0.004879 0.003318 0.006509
12.25525 1.05588 10.87132 -0.004502 0.001638 0.008071
6.70616 5.63079 4.87973 -0.001756 0.000432 0.005942
3.74566 9.66701 9.46944 0.007930 -0.005605 -0.013405
12.02570 5.03480 7.30344 -0.002826 -0.009314 0.005273
9.30028 10.57852 4.64284 -0.011614 0.011371 0.018150
3.76722 11.09610 6.70785 0.004887 0.006572 0.002317
12.14465 4.86994 12.08171 -0.001296 0.017992 -0.013994
12.50300 8.98629 10.03847 -0.014678 -0.011113 -0.012719
3.09489 6.24061 2.43745 0.005309 0.014250 0.011873
3.32191 10.49043 0.59827 0.001212 -0.006239 0.005690
12.22258 11.47478 12.60922 -0.014878 -0.015864 0.002110
7.74092 1.04747 10.16644 -0.029214 0.046015 -0.004685
4.77159 3.82487 7.95933 0.007479 -0.015048 0.001446
9.73290 5.74525 13.26027 -0.000950 0.014801 0.000261
6.45450 8.42008 11.38257 0.027009 -0.037263 0.000313
10.92960 2.77103 2.58888 -0.001436 0.005828 0.010706
11.93571 11.28333 5.01611 -0.005721 -0.018779 -0.006654
1.48980 1.27151 4.57982 0.003094 0.000856 0.022918
10.32610 13.31242 10.27859 0.013277 0.004379 -0.017152
2.23124 3.72105 11.02491 0.037219 0.005076 0.037837
1.20728 1.01105 10.84132 0.016907 -0.037738 0.012734
4.69664 4.42686 5.10480 0.001977 -0.007411 -0.010187
8.16498 7.44458 4.85715 -0.034179 -0.005275 0.019403
2.00840 8.09729 9.14597 0.023546 -0.006612 -0.013232
5.91532 10.60085 9.37495 -0.001160 0.005484 -0.000604
6.19443 1.44061 3.13306 0.013525 -0.013832 0.000626
10.50339 5.66242 8.97611 -0.003366 -0.008259 -0.012718
13.03880 4.90700 5.18462 0.010755 -0.012154 -0.029576
8.76336 10.87964 6.90922 0.003474 -0.009323 -0.001778
10.23327 9.68888 2.69198 0.006057 0.003428 -0.053502
1.31884 9.91476 11.91264 -0.000559 -0.019791 0.005870
1.04220 5.26576 0.46657 0.005462 0.018719 -0.002924
5.21919 10.36056 2.40410 0.011049 0.004751 -0.004078
5.37366 11.62605 4.53461 0.006457 0.011788 0.011174
2.20453 9.21197 6.17987 -0.010884 0.003625 0.012239
2.06290 7.93566 4.05037 -0.002645 -0.000398 -0.001934
6.47819 11.56835 6.68592 0.007385 -0.007222 -0.000561
7.50039 0.09074 7.68986 0.007432 0.006340 0.008021
3.58968 1.72451 8.48718 0.000364 0.000611 0.002070
2.56111 13.14722 7.48791 0.001607 -0.004703 0.000523
5.34170 6.19367 9.67123 0.014492 -0.014713 0.001950
8.91258 3.29998 11.84025 -0.010425 0.017515 0.002604
10.28951 7.69542 0.75330 0.001591 0.007808 -0.000232
12.03605 9.43211 0.82245 -0.001171 0.006005 -0.007098
10.11515 11.48448 11.01411 0.002307 -0.009015 -0.005066
8.37190 9.73983 10.91113 0.004093 -0.009211 -0.001955
1.24291 11.84845 0.10489 0.008138 0.002412 0.005288
1.80711 12.53742 2.42408 0.003727 0.000905 0.015794
11.07209 13.06609 3.21710 -0.006297 0.002664 0.004922
10.51163 12.27631 0.94573 0.004047 0.002632 -0.007691
1.45613 1.83623 7.60978 0.004529 0.002801 0.015381
10.90671 12.22146 7.67527 0.002898 -0.002045 -0.011100
9.77438 1.11257 11.91021 0.015643 0.004585 0.010446
9.16301 1.88962 0.68327 0.006811 -0.002894 -0.011973
13.28640 2.68385 1.61532 -0.006974 -0.003846 -0.000836
0.45258 1.85843 12.89038 0.001924 0.003171 0.013284
8.96389 4.06997 1.16156 -0.012338 0.003030 0.013780
7.04754 5.24784 2.20692 0.010146 -0.009376 0.008870
8.48678 4.13685 6.10377 0.006115 -0.005582 0.000281
10.38764 2.90096 5.04890 -0.003763 0.005350 -0.001118
7.24558 9.10484 7.20514 0.003228 0.009592 0.002651
3.13199 6.15192 7.15659 -0.009633 -0.013198 -0.009237
1.09757 10.14108 9.28356 0.007600 0.005661 0.000622
13.40385 12.13365 9.90189 0.017565 -0.005054 -0.000043
3.56608 0.32875 11.53239 0.006828 -0.009750 -0.000605
4.73698 11.68194 11.02270 0.002588 -0.004562 -0.003029
13.20629 3.36840 11.18337 0.017243 0.004034 -0.005570
11.48782 3.42905 9.38976 0.017592 -0.001356 -0.000369
1.15633 5.00902 6.92165 -0.002675 -0.007431 0.003304
2.89060 4.40208 8.57550 0.004120 -0.006143 0.002660
11.81508 7.29028 3.69284 -0.000450 -0.000488 -0.016980
9.71880 8.42352 8.18960 -0.000640 -0.001109 0.007759
7.79326 10.64533 2.42647 -0.004217 0.001815 0.001296
6.36300 12.53979 1.70756 0.002749 0.007520 0.010741
7.84404 1.43184 4.98645 0.006278 0.000766 0.004163
9.28528 12.99970 5.71372 0.004528 -0.009189 0.001359
4.00154 2.70208 3.02484 0.001049 0.004952 0.003245
2.82999 3.45050 0.94854 -0.003665 0.009616 -0.008841
5.84780 1.54382 12.03778 -0.001065 0.000755 -0.015729
7.06917 0.86449 0.61004 -0.000006 0.002149 0.003217
11.24505 6.63178 10.30859 -0.013971 -0.006713 -0.010473
3.72582 2.87802 12.18613 -0.002294 -0.004582 0.003287
-----------------------------------------------------------------------------------
total drift: -0.050999 -0.059064 0.031480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4800465338 eV
energy without entropy= -1428.5288023673 energy(sigma->0) = -1428.49629848
d Force = 0.1501428E-03[ 0.811E-05, 0.292E-03] d Energy = 0.1469178E-03 0.322E-05
d Force = 0.4775316E+00[ 0.477E+00, 0.478E+00] d Ewald = 0.4775316E+00 0.666E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4692157E-03 (-0.1019491E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5112606 magnetization
free energy = -0.142848052095E+04 energy without entropy= -0.142852930319E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.2107445E-03 (-0.2646973E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5116354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
0.9290
free energy = -0.142848073169E+04 energy without entropy= -0.142852954915E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1143965E-04 (-0.7995094E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5114316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
1.0014 1.7855
free energy = -0.142848072025E+04 energy without entropy= -0.142852954680E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.6543705E-06 (-0.3609554E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5114316 magnetization
free energy = -0.142848072090E+04 energy without entropy= -0.142852957722E+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 -57.2944
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 -55.1663 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 -55.4483
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 -70.8532 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 -75.8356 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 -37.6039 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
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10 -22.4232 2.00000
11 -22.3796 2.00000
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99 -11.3031 2.00000
100 -11.1931 2.00000
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103 -11.0208 2.00000
104 -10.9721 2.00000
105 -10.9549 2.00000
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107 -10.8115 2.00000
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109 -10.6310 2.00000
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111 -10.5267 2.00000
112 -10.5074 2.00000
113 -10.3977 2.00000
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115 -10.3132 2.00000
116 -10.2502 2.00000
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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
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132 -9.0937 2.00000
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136 -8.8397 2.00000
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149 -7.9955 2.00000
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160 -7.4016 2.00000
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201 -6.2468 2.00000
202 -6.2022 2.00000
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204 -6.1588 2.00000
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
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219 -5.8317 2.00000
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221 -5.7746 2.00000
222 -5.7480 2.00000
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225 -5.6693 2.00000
226 -5.6574 2.00000
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242 -5.2310 2.00000
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249 -5.0702 2.00000
250 -5.0525 2.00000
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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
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278 -3.8424 2.00000
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282 -3.5379 2.00000
283 -3.4316 2.00000
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285 -3.3998 2.00000
286 -3.3855 2.00000
287 -3.2529 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
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351 1.0481 -0.00000
352 1.1750 -0.00000
353 1.6292 -0.00000
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355 1.7934 -0.00000
356 1.8177 -0.00000
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431 6.7297 0.00000
432 6.7528 0.00000
433 6.7655 0.00000
434 6.8112 0.00000
435 6.8246 0.00000
436 6.8810 0.00000
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
444 7.1678 0.00000
445 7.1778 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 -3820.41540 85.29736 -2993.50134 -200.60015 2254.45789 1113.73948
Hartree 5989.94411 9652.06386 6509.34164 -324.33993 1151.74053 216.14927
E(xc) -2772.69626 -2774.55991 -2772.36479 0.99992 5.77770 4.79345
Local -10804.49631-18463.57504-12209.07742 552.05340 -3335.41057 -1252.35875
n-local -1260.19088 -1258.91498 -1258.01443 -8.24947 0.00360 -5.30136
augment 137.06030 139.32520 140.80287 -0.36639 2.30113 0.28684
Kinetic 11610.97545 11705.18801 11664.15636 -17.18508 -80.56318 -71.70328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5198934 -14.8764337 -18.3580209 2.3122934 -1.6928917 5.6056577
in kB -12.7942978 -9.7507460 -12.0327494 1.5155907 -1.1096045 3.6742236
external PRESSURE = -11.5259311 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 -.140E-11 0.963E-12 0.387E-12 -.857E+01 -.450E+01 -.606E+02 0.519E-02 -.283E-02 0.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56862 5.99161 11.83394 0.001350 -0.003095 0.006699
0.26518 6.68835 12.46343 -0.000814 -0.002373 0.002904
0.35321 7.96271 11.88501 -0.004875 -0.012113 0.000297
12.74314 8.07885 10.82235 0.008711 0.007462 0.005003
1.27700 8.90605 12.31968 -0.009585 -0.010497 -0.010350
2.08901 8.48779 13.36663 -0.004294 -0.012484 -0.008972
2.04773 7.20410 0.45614 -0.002642 0.000967 -0.011303
1.13922 6.25230 0.01137 -0.006574 -0.008673 -0.003561
2.89672 7.17198 1.67267 0.007007 -0.001635 -0.001637
3.01562 9.31675 0.73758 0.014387 -0.002312 0.006860
3.65247 9.06540 3.10419 0.002499 0.004889 0.005037
4.58384 10.09116 3.24498 0.010691 0.009378 0.002688
4.66610 10.80540 4.44097 -0.005582 -0.003168 0.006789
3.80998 10.46994 5.48783 -0.003027 0.000090 0.006244
2.88258 9.42924 5.35453 -0.008969 -0.004269 0.001859
2.80290 8.72698 4.16659 -0.001177 -0.002109 -0.006530
4.44712 12.27064 7.00537 -0.004303 -0.000089 0.009964
5.83519 12.37368 7.03359 -0.000136 -0.002833 -0.003396
6.41685 0.03308 7.60480 -0.001353 -0.004418 -0.002003
5.60549 1.03901 8.13094 0.001856 0.002791 0.002741
4.21309 0.94269 8.05964 -0.011158 0.005866 0.003119
3.63851 13.29093 7.49259 -0.005108 0.004395 -0.000568
7.15795 2.06322 9.82557 -0.000157 0.002592 0.001653
7.27334 3.43210 10.39756 0.007450 0.007802 0.009933
6.31196 4.24483 9.78833 0.008544 -0.001152 0.003906
5.62889 3.44838 8.74770 -0.001431 0.012047 0.003350
6.10434 5.57450 10.14185 0.006921 0.001909 0.003428
6.97813 6.05730 11.10768 -0.003347 -0.005444 -0.004685
7.95988 5.25241 11.69180 -0.007620 0.003572 -0.000079
8.13278 3.90854 11.38121 -0.006879 0.002984 -0.000371
8.81261 6.10693 12.54425 0.003833 -0.004542 0.000535
7.16916 7.45013 11.59175 0.002024 0.005045 0.002689
9.23049 8.56492 12.53049 -0.003039 -0.002262 -0.000601
10.26877 8.50530 0.03190 0.004068 0.009476 -0.003335
11.26040 9.47615 0.05937 -0.002642 0.020670 -0.018061
11.19421 10.52895 12.61865 0.011238 0.002242 -0.005998
10.15743 10.63384 11.69201 0.008098 0.003110 -0.001360
9.17566 9.65024 11.64066 0.012428 -0.007728 0.008956
12.57840 11.97433 0.39329 0.001958 0.001433 -0.013774
0.44631 12.10752 0.80269 0.022656 -0.004788 0.001371
0.76484 12.50328 2.10733 -0.005834 -0.001984 -0.001235
13.20328 12.79951 2.96505 -0.001307 0.002843 0.011555
11.86984 12.77493 2.53432 -0.009777 0.000921 -0.000822
11.55123 12.34823 1.26184 0.004224 -0.002816 -0.003502
12.54418 12.31694 5.25751 -0.004592 0.000674 0.011899
12.59256 13.03336 6.53763 0.004807 -0.003291 -0.000679
0.17501 0.48378 6.50752 0.004663 0.004895 0.002989
0.66158 0.53504 5.08392 -0.000379 -0.003159 0.001652
0.59218 1.17441 7.64240 0.003927 -0.004876 -0.011272
13.29310 0.96902 8.75728 -0.011742 -0.008641 0.007982
12.13055 0.20364 8.73217 -0.009751 -0.008684 -0.009864
11.76810 12.89099 7.64240 -0.002539 0.004202 0.002673
11.43418 0.30790 10.02729 -0.003668 0.002761 -0.001183
0.02189 1.49416 10.20551 -0.001796 0.019230 0.005566
11.89223 1.47531 12.18717 -0.000659 0.004221 0.007466
10.54204 1.48585 12.58632 0.007867 -0.002754 -0.011039
10.21120 1.93017 0.38621 -0.011466 -0.003219 -0.008272
11.18095 2.39664 1.27528 -0.008224 0.005932 -0.008247
12.52662 2.36511 0.90006 -0.015397 -0.001434 0.001308
12.86518 1.89608 13.11334 0.003358 0.001204 -0.001433
9.78132 3.38536 3.03949 -0.020854 0.011313 -0.004361
8.83185 4.03165 2.24011 -0.003756 0.004277 -0.010371
7.76388 4.71267 2.83237 -0.007066 0.007338 0.007322
7.63237 4.75384 4.21940 0.006426 -0.002932 -0.002612
8.57760 4.09078 5.01592 -0.000895 0.003262 -0.007960
9.63942 3.40617 4.43601 0.001060 0.005320 -0.021665
5.39572 5.37570 5.39131 -0.008558 0.004329 0.009126
5.11886 6.51711 6.34051 0.006999 -0.006294 -0.010902
6.22706 7.37251 6.32948 0.003787 0.009242 0.008663
7.17068 6.88480 5.29921 -0.005001 -0.007668 -0.001027
6.37215 8.45322 7.19758 -0.003677 -0.004109 -0.002529
5.30309 8.66069 8.05833 -0.005821 0.006217 0.004395
4.14972 7.87462 8.01921 -0.007971 -0.006543 -0.005679
4.02622 6.77023 7.17186 0.001211 -0.000843 -0.003583
3.14680 8.49821 8.93100 -0.006413 0.009549 0.004458
5.10338 9.76047 9.03454 0.003881 -0.005150 -0.017310
3.03894 10.78944 10.00702 -0.000925 -0.007120 -0.006049
1.67361 10.94272 9.73892 0.008349 0.000032 0.000170
1.00365 12.11120 10.09322 0.005982 0.007041 0.004289
1.70752 13.19188 10.63365 -0.005140 -0.013158 -0.005670
3.03860 12.99577 11.01748 -0.015093 -0.001412 -0.005291
3.69696 11.79941 10.73147 -0.010147 -0.005161 -0.007172
1.47014 3.64559 10.05490 -0.010487 -0.003002 -0.006859
0.07003 3.06865 10.20854 -0.016208 -0.009593 0.002263
12.54541 3.59371 9.18608 0.014824 0.002523 0.002951
12.94517 4.30538 8.10686 -0.016089 -0.005970 0.009693
0.88313 4.52987 7.86263 -0.007738 0.002078 -0.010715
1.83840 4.18564 8.75548 0.015626 0.000123 -0.002870
11.05792 5.86958 7.89843 -0.004267 -0.007999 -0.004064
10.85424 6.99719 6.98572 0.002283 -0.005232 0.005485
11.50065 6.71323 5.77393 0.002624 -0.005412 -0.000800
12.28580 5.46827 5.95975 -0.004050 -0.002661 -0.001033
11.37903 7.53963 4.66030 0.007006 -0.010240 -0.001437
10.62121 8.68499 4.87658 -0.005099 0.011631 -0.000950
10.09738 9.01584 6.12818 -0.003216 0.011713 0.004234
10.17179 8.17931 7.22863 -0.001828 -0.001760 0.011736
9.32137 10.26331 6.00477 -0.004943 0.002071 0.003822
10.09027 9.66920 3.89890 -0.004248 0.008732 -0.003517
8.60712 11.69730 4.12515 0.001919 -0.002491 0.002097
7.81302 11.58409 2.97997 0.000788 0.006814 0.007135
7.01792 12.65420 2.57035 0.002657 0.018645 0.016107
7.02245 0.36852 3.32120 -0.001104 0.001994 0.002014
7.86112 0.49483 4.43364 0.000275 -0.000258 -0.003010
8.65516 12.90598 4.83205 -0.002260 -0.007961 -0.009129
5.57806 1.72924 1.92965 0.009233 -0.003747 0.014715
4.38992 2.45648 2.03506 -0.010885 0.009290 0.010250
3.74958 2.86926 0.87007 -0.005305 0.004149 0.000791
4.24302 2.55134 13.08555 -0.001022 -0.001914 -0.002873
5.42761 1.81970 13.00499 0.000694 -0.002103 0.003537
6.13224 1.41487 0.68717 -0.001987 0.001857 -0.011001
12.02785 6.88477 10.91880 -0.001104 0.004250 0.006405
3.39643 8.49008 1.83035 0.004073 -0.018838 0.005497
6.16519 2.15010 8.81521 0.000844 0.006064 0.000339
8.37261 7.44345 12.34177 -0.008674 0.001589 -0.000292
13.37951 13.01250 4.36425 0.001920 -0.000561 -0.003599
12.25503 1.05607 10.87140 0.000995 -0.000924 -0.000801
6.70624 5.63070 4.87987 -0.004082 0.001878 0.005274
3.74561 9.66707 9.46904 0.004996 -0.004770 -0.009148
12.02538 5.03440 7.30329 0.010770 -0.016029 0.007478
9.30008 10.57878 4.64307 -0.002166 0.000306 0.006006
3.76709 11.09617 6.70820 0.005267 0.005074 -0.000930
12.14441 4.86997 12.08135 -0.010841 -0.007386 -0.007146
12.50250 8.98589 10.03803 -0.012180 -0.007067 -0.012508
3.09518 6.24095 2.43818 0.002803 0.006518 0.008979
3.32216 10.49031 0.59872 0.001905 0.005673 0.000640
12.22259 11.47465 12.60891 -0.001791 -0.000050 0.013152
7.74040 1.04829 10.16667 -0.001847 -0.000458 0.009849
4.77174 3.82427 7.95935 0.006425 -0.008435 0.001622
9.73293 5.74598 13.26025 -0.001986 0.010334 0.000711
6.45492 8.41939 11.38236 0.003977 -0.003318 -0.005407
10.92913 2.77135 2.58868 0.009151 -0.001486 0.002986
11.93571 11.28304 5.01577 0.008327 0.003187 0.000396
1.48998 1.27164 4.58080 0.009262 0.005426 0.013030
10.32620 13.31224 10.27765 -0.007034 -0.000994 -0.005945
2.23180 3.72122 11.02515 0.015177 0.002856 0.008482
1.20715 1.01028 10.84161 0.011491 -0.017389 0.014689
4.69655 4.42659 5.10452 0.004376 -0.002705 -0.008580
8.16440 7.44498 4.85763 0.001366 0.010082 0.002210
2.00880 8.09681 9.14559 0.001372 -0.008665 -0.006894
5.91519 10.60103 9.37484 -0.006011 -0.001704 -0.002433
6.19482 1.44044 3.13338 -0.010309 0.008532 -0.019496
10.50301 5.66185 8.97621 -0.006575 -0.008992 -0.002700
13.03890 4.90670 5.18389 0.002140 -0.006340 -0.016073
8.76323 10.87951 6.90961 -0.001017 -0.001468 0.001132
10.23322 9.68915 2.69127 -0.001027 0.003623 -0.002023
1.31867 9.91425 11.91261 0.001567 -0.012768 0.004393
1.04249 5.26602 0.46682 0.001868 0.013404 -0.003923
5.21926 10.36060 2.40439 0.008567 0.003128 0.000040
5.37394 11.62658 4.53525 0.001051 0.004487 0.007522
2.20435 9.21215 6.18001 -0.005277 0.004697 0.003868
2.06274 7.93551 4.05000 0.003198 0.005636 0.000826
6.47820 11.56834 6.68598 0.003268 -0.001518 0.002093
7.50049 0.09110 7.69024 0.005173 0.004681 0.006485
3.58978 1.72448 8.48724 0.001287 -0.000049 0.001471
2.56093 13.14691 7.48787 0.008526 -0.001711 0.001566
5.34185 6.19316 9.67091 0.008486 -0.004985 0.000193
8.91257 3.30064 11.84069 -0.007647 0.009634 0.002271
10.28977 7.69589 0.75332 0.000145 0.003701 0.002232
12.03634 9.43241 0.82245 -0.003666 0.004859 -0.008589
10.11510 11.48409 11.01387 0.003192 -0.008197 -0.005640
8.37177 9.73946 10.91079 0.005375 -0.007992 -0.001411
1.24294 11.84865 0.10545 0.008908 0.001015 0.001838
1.80732 12.53754 2.42498 0.001018 -0.000654 0.010185
11.07210 13.06607 3.21687 -0.002908 0.001344 0.003011
10.51169 12.27624 0.94509 0.007621 0.004224 -0.003756
1.45615 1.83629 7.61069 0.005645 0.002437 0.009037
10.90686 12.22118 7.67446 0.000195 0.000550 -0.004401
9.77445 1.11245 11.91008 0.011895 0.003056 0.007484
9.16321 1.88935 0.68248 0.002543 -0.001331 -0.007281
13.28644 2.68385 1.61568 -0.005313 -0.003133 0.000163
0.45241 1.85863 12.89123 0.004584 0.001829 0.007918
8.96320 4.07025 1.16179 -0.009243 0.001911 0.005913
7.04747 5.24783 2.20678 0.003773 -0.004710 0.005164
8.48724 4.13646 6.10347 0.002072 -0.002765 0.008402
10.38763 2.90110 5.04895 -0.000444 0.002933 0.000329
7.24540 9.10530 7.20552 -0.000248 0.001906 -0.001817
3.13203 6.15141 7.15602 -0.008745 -0.007506 -0.005585
1.09755 10.14111 9.28349 0.005274 0.002230 -0.002140
13.40424 12.13334 9.90178 0.008850 -0.002811 -0.000644
3.56631 0.32831 11.53230 0.008485 -0.004626 0.002050
4.73708 11.68188 11.02267 0.003418 -0.005528 -0.003795
13.20701 3.36881 11.18350 0.011668 0.004482 0.007760
11.48818 3.42917 9.38948 0.002658 -0.004458 0.003886
1.15582 5.00873 6.92182 0.000789 -0.006572 0.001018
2.89067 4.40170 8.57580 0.004722 -0.004730 0.001189
11.81483 7.29040 3.69258 -0.002140 0.000386 -0.011844
9.71881 8.42335 8.18995 0.002786 -0.000774 -0.001999
7.79295 10.64566 2.42650 -0.003131 -0.000248 0.001521
6.36288 12.54012 1.70769 0.002964 0.006048 0.010573
7.84436 1.43170 4.98656 0.005858 0.000432 0.003621
9.28561 12.99928 5.71399 0.002108 -0.007221 -0.001432
4.00188 2.70210 3.02475 0.000970 0.004824 -0.001979
2.82986 3.45091 0.94796 -0.001728 0.007782 -0.005139
5.84746 1.54405 12.03761 -0.000915 0.000419 -0.011964
7.06911 0.86460 0.61047 -0.003504 0.004169 0.000302
11.24463 6.63166 10.30819 -0.008389 -0.003801 -0.005546
3.72545 2.87798 12.18594 -0.003490 -0.003504 -0.000135
-----------------------------------------------------------------------------------
total drift: -0.049235 -0.054872 0.042254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4807209049 eV
energy without entropy= -1428.5295772196 energy(sigma->0) = -1428.49700634
d Force = 0.6526356E-03[ 0.313E-03, 0.992E-03] d Energy = 0.6743711E-03-0.217E-04
d Force = 0.2098082E+00[ 0.209E+00, 0.211E+00] d Ewald = 0.2098074E+00 0.763E-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 = 0.445E-04
gamma = 0.84791
trial = 0.29040
opt step = 0.42431 (harmonic = 0.42431) maximal distance =0.00143243
next E = -1428.480771 (d E = -0.00072)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4772915E-04 (-0.2182136E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5116202 magnetization
free energy = -0.142848076798E+04 energy without entropy= -0.142852966334E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.4637905E-04 (-0.5769820E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5117895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
0.9344
free energy = -0.142848081436E+04 energy without entropy= -0.142852972959E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.2741166E-05 (-0.1461421E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5117895 magnetization
free energy = -0.142848081162E+04 energy without entropy= -0.142852974321E+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 -55.3244 12 -54.4075 13 -54.2949 14 -55.8426 15 -54.3464
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 -57.3132
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 -55.0134 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 -55.4482
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 -37.6134 150 -37.7315
151 -37.7430 152 -37.4644 153 -37.4929 154 -37.7344 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 -37.4202 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 -22.3773 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
102 -11.0490 2.00000
103 -11.0209 2.00000
104 -10.9719 2.00000
105 -10.9544 2.00000
106 -10.8744 2.00000
107 -10.8114 2.00000
108 -10.6683 2.00000
109 -10.6308 2.00000
110 -10.5477 2.00000
111 -10.5266 2.00000
112 -10.5076 2.00000
113 -10.3978 2.00000
114 -10.3556 2.00000
115 -10.3128 2.00000
116 -10.2499 2.00000
117 -10.2443 2.00000
118 -10.1818 2.00000
119 -10.1630 2.00000
120 -10.0824 2.00000
121 -10.0355 2.00000
122 -9.9822 2.00000
123 -9.8966 2.00000
124 -9.7784 2.00000
125 -9.6882 2.00000
126 -9.5492 2.00000
127 -9.4496 2.00000
128 -9.3969 2.00000
129 -9.3046 2.00000
130 -9.1961 2.00000
131 -9.1533 2.00000
132 -9.0936 2.00000
133 -9.0737 2.00000
134 -9.0208 2.00000
135 -8.9300 2.00000
136 -8.8396 2.00000
137 -8.7944 2.00000
138 -8.7778 2.00000
139 -8.7646 2.00000
140 -8.6854 2.00000
141 -8.6751 2.00000
142 -8.4454 2.00000
143 -8.3803 2.00000
144 -8.3287 2.00000
145 -8.2610 2.00000
146 -8.1214 2.00000
147 -8.0857 2.00000
148 -8.0600 2.00000
149 -7.9954 2.00000
150 -7.8796 2.00000
151 -7.8445 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 -3819.99802 85.25629 -2993.97375 -200.19724 2255.00777 1114.04268
Hartree 5990.16208 9652.03705 6509.06178 -324.19336 1152.15266 216.18715
E(xc) -2772.69721 -2774.56212 -2772.36648 1.00164 5.77874 4.79569
Local -10805.08033-18463.49245-12208.35255 551.55473 -3336.37271 -1252.61494
n-local -1260.19913 -1258.93164 -1258.00386 -8.24094 0.01398 -5.28016
augment 137.06199 139.32871 140.80486 -0.36847 2.30033 0.28392
Kinetic 11610.97343 11705.25887 11664.12186 -17.29637 -80.62271 -71.89008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4781055 -14.8062040 -18.4090550 2.2599937 -1.7419375 5.5242497
in kB -12.7669079 -9.7047140 -12.0661997 1.4813109 -1.1417515 3.6208648
external PRESSURE = -11.5126072 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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0.114E+02 -.717E+01 0.422E+02 -.106E+02 0.748E+01 -.481E+02 -.763E+00 -.307E+00 0.588E+01 0.541E-03 -.527E-03 -.420E-03
0.482E+02 -.339E+02 0.471E+02 -.520E+02 0.367E+02 -.504E+02 0.383E+01 -.283E+01 0.332E+01 -.758E-04 -.428E-04 -.323E-03
-.141E+01 0.147E+02 -.593E+02 0.938E+00 -.145E+02 0.650E+02 0.471E+00 -.220E+00 -.569E+01 0.190E-03 0.993E-04 0.225E-03
-.371E+02 0.289E+02 -.380E+02 0.411E+02 -.315E+02 0.412E+02 -.398E+01 0.267E+01 -.320E+01 0.371E-03 -.193E-03 -.136E-04
-.403E+02 -.253E+02 -.964E+01 0.450E+02 0.289E+02 0.973E+01 -.472E+01 -.360E+01 -.918E-01 0.336E-03 -.357E-04 -.250E-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 -.391E-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 -.338E-03 -.347E-03 0.311E-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 -.522E-03 0.289E-03 0.209E-03
-.455E+02 -.329E+02 -.474E+02 0.483E+02 0.372E+02 0.502E+02 -.281E+01 -.428E+01 -.279E+01 -.937E-04 0.382E-03 0.484E-03
-.678E+02 -.689E+01 -.523E+02 0.736E+02 0.622E+01 0.538E+02 -.576E+01 0.659E+00 -.154E+01 0.114E-03 0.171E-03 0.595E-03
0.646E+01 -.259E+02 -.577E+02 -.817E+01 0.276E+02 0.629E+02 0.172E+01 -.166E+01 -.518E+01 -.579E-03 -.116E-04 0.554E-04
0.733E+02 0.117E+02 -.133E+00 -.790E+02 -.125E+02 0.127E+01 0.574E+01 0.791E+00 -.113E+01 0.113E-04 -.379E-04 0.239E-03
-.340E+02 -.271E+02 0.651E+02 0.355E+02 0.296E+02 -.703E+02 -.152E+01 -.249E+01 0.515E+01 -.180E-03 -.766E-04 -.131E-04
-.413E+02 -.187E+02 0.138E+02 0.471E+02 0.198E+02 -.148E+02 -.576E+01 -.111E+01 0.991E+00 -.493E-03 0.666E-04 -.143E-03
-.409E+02 0.216E+02 0.635E+02 0.432E+02 -.230E+02 -.688E+02 -.234E+01 0.135E+01 0.525E+01 -.409E-04 -.123E-03 0.333E-03
0.244E+02 -.178E+02 -.570E+02 -.268E+02 0.192E+02 0.622E+02 0.242E+01 -.137E+01 -.521E+01 0.184E-03 -.211E-03 -.374E-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 0.159E-03 0.743E-04 -.109E-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 0.447E-04 0.114E-03 -.344E-03
0.259E-02 -.462E+02 -.372E+02 -.120E+00 0.513E+02 0.401E+02 0.123E+00 -.507E+01 -.294E+01 -.919E-04 0.123E-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 -.139E-04 0.650E-04
0.381E+02 -.158E+02 -.447E+02 -.402E+02 0.172E+02 0.500E+02 0.209E+01 -.135E+01 -.534E+01 -.243E-03 -.427E-03 -.535E-03
0.439E+02 -.293E+02 -.181E+02 -.488E+02 0.324E+02 0.185E+02 0.484E+01 -.309E+01 -.433E+00 -.827E-04 -.397E-03 0.385E-03
-.146E+02 0.258E+02 0.250E+02 0.169E+02 -.273E+02 -.301E+02 -.222E+01 0.150E+01 0.507E+01 0.237E-03 -.190E-03 0.545E-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 0.167E-03 -.239E-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 0.639E-04 -.538E-03 -.415E-03
0.891E+01 -.181E+02 0.175E+02 -.118E+02 0.200E+02 -.224E+02 0.290E+01 -.184E+01 0.486E+01 0.179E-03 -.194E-03 0.357E-03
-----------------------------------------------------------------------------------------------
0.846E+01 0.446E+01 0.606E+02 -.110E-11 -.234E-12 0.327E-12 -.851E+01 -.453E+01 -.606E+02 0.896E-02 0.177E-01 0.190E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56840 5.99147 11.83390 0.007440 0.011934 0.003403
0.26509 6.68834 12.46335 -0.001898 -0.003660 0.002544
0.35316 7.96271 11.88493 -0.007977 -0.015867 -0.000234
12.74296 8.07880 10.82228 0.009437 0.007716 0.005432
1.27704 8.90590 12.31965 -0.009983 -0.011922 -0.010534
2.08909 8.48757 13.36653 -0.000691 -0.008670 -0.006227
2.04783 7.20388 0.45610 -0.001540 0.003557 -0.012997
1.13916 6.25225 0.01125 -0.003718 -0.008011 -0.001724
2.89686 7.17188 1.67271 0.007649 0.000015 -0.000014
3.01574 9.31678 0.73753 0.012834 -0.014648 0.009951
3.65253 9.06537 3.10414 0.001110 0.002733 0.010393
4.58383 10.09110 3.24517 0.015680 0.014102 -0.000283
4.66617 10.80557 4.44110 -0.007496 -0.004409 0.009063
3.80992 10.47005 5.48797 -0.000767 -0.000621 0.001539
2.88258 9.42931 5.35447 -0.012261 -0.005157 0.006038
2.80295 8.72694 4.16655 -0.003400 -0.002792 -0.006562
4.44709 12.27066 7.00535 -0.003821 0.002157 0.012391
5.83517 12.37378 7.03365 0.001957 -0.007889 -0.005725
6.41689 0.03314 7.60482 -0.001088 -0.004814 -0.002034
5.60546 1.03899 8.13089 0.005241 0.006211 0.004746
4.21314 0.94267 8.05962 -0.014131 0.007796 0.004194
3.63850 13.29096 7.49261 -0.007807 0.001530 -0.001967
7.15791 2.06329 9.82561 -0.009165 0.020001 -0.003190
7.27326 3.43224 10.39758 0.008668 0.004922 0.010073
6.31195 4.24497 9.78834 0.010254 -0.003575 0.003830
5.62905 3.44838 8.74774 -0.004760 0.010036 0.000190
6.10436 5.57459 10.14189 0.009428 -0.001546 0.003935
6.97821 6.05722 11.10773 -0.003206 -0.002620 -0.003497
7.95991 5.25237 11.69192 -0.010677 0.004502 -0.001899
8.13272 3.90851 11.38125 -0.007345 0.007430 0.001275
8.81249 6.10705 12.54430 0.007518 -0.004485 0.002165
7.16931 7.45011 11.59182 0.004815 -0.006934 0.001385
9.23051 8.56494 12.53046 -0.003633 -0.001764 -0.001903
10.26879 8.50538 0.03186 0.006707 0.012408 -0.003426
11.26050 9.47622 0.05936 -0.003702 0.021928 -0.019796
11.19435 10.52910 12.61859 0.006585 -0.006469 -0.004637
10.15750 10.63371 11.69194 0.006498 0.004382 -0.003360
9.17560 9.65016 11.64052 0.016480 -0.006782 0.010949
12.57853 11.97437 0.39331 -0.006268 0.000142 -0.017355
0.44622 12.10756 0.80281 0.031639 -0.005380 0.001065
0.76498 12.50323 2.10743 -0.009276 -0.000953 0.003006
13.20333 12.79945 2.96511 0.001455 0.002186 0.010815
11.86993 12.77487 2.53423 -0.013164 0.003309 0.004289
11.55124 12.34830 1.26179 0.005043 -0.004368 -0.007692
12.54430 12.31689 5.25756 -0.011867 -0.008318 0.008970
12.59246 13.03333 6.53764 0.004934 -0.001492 0.003759
0.17491 0.48374 6.50757 0.006936 0.006737 0.002248
0.66162 0.53502 5.08402 -0.003075 -0.004550 0.007132
0.59217 1.17448 7.64236 0.003401 -0.006450 -0.008299
13.29322 0.96903 8.75729 -0.015476 -0.008662 0.008171
12.13054 0.20379 8.73221 -0.009766 -0.009528 -0.010791
11.76795 12.89115 7.64252 0.001179 0.002516 -0.004517
11.43409 0.30796 10.02721 0.005430 0.006656 -0.002840
0.02197 1.49414 10.20549 -0.003226 0.018116 0.010563
11.89223 1.47539 12.18714 -0.003664 0.003456 0.006993
10.54200 1.48582 12.58621 0.012564 -0.001379 -0.009269
10.21129 1.93017 0.38610 -0.013969 -0.004577 -0.011181
11.18091 2.39665 1.27516 -0.005234 0.009135 -0.002758
12.52669 2.36518 0.90020 -0.021116 -0.003696 -0.003506
12.86506 1.89614 13.11338 0.006601 0.002947 0.003368
9.78126 3.38547 3.03940 -0.022306 0.011446 0.000868
8.83175 4.03176 2.24013 -0.006413 0.005334 -0.010122
7.76375 4.71280 2.83231 -0.002475 0.004678 0.010854
7.63241 4.75390 4.21935 0.003624 -0.001907 -0.001743
8.57759 4.09083 5.01588 0.003798 0.000461 -0.011716
9.63949 3.40619 4.43602 -0.003588 0.008799 -0.026262
5.39562 5.37564 5.39127 -0.006055 0.002063 0.007202
5.11874 6.51694 6.34045 0.007751 -0.003143 -0.009934
6.22695 7.37233 6.32945 0.006048 0.013691 0.010565
7.17075 6.88486 5.29925 -0.023363 -0.017700 0.006164
6.37214 8.45317 7.19746 -0.003968 -0.001670 0.000254
5.30311 8.66079 8.05829 -0.004664 0.002636 0.000856
4.14981 7.87473 8.01911 -0.013636 -0.009260 -0.006090
4.02612 6.77025 7.17182 0.002703 -0.002247 -0.005177
3.14674 8.49825 8.93088 0.005723 0.009662 0.000765
5.10333 9.76046 9.03448 0.006444 -0.000221 -0.016285
3.03893 10.78942 10.00691 0.000573 -0.006826 -0.006460
1.67361 10.94269 9.73879 0.010347 0.002577 0.002151
1.00372 12.11118 10.09320 0.008532 0.005107 0.004227
1.70752 13.19183 10.63374 -0.003590 -0.018296 -0.007927
3.03862 12.99572 11.01745 -0.014271 -0.005565 -0.006123
3.69704 11.79934 10.73137 -0.013825 -0.002981 -0.007092
1.47020 3.64558 10.05483 -0.001996 -0.003452 0.010433
0.07014 3.06862 10.20887 -0.015666 -0.008647 -0.010976
12.54538 3.59371 9.18609 0.023378 -0.001417 0.010120
12.94522 4.30516 8.10694 -0.018932 -0.000809 0.003091
0.88317 4.52970 7.86273 -0.012542 0.003024 -0.013514
1.83840 4.18558 8.75554 0.019402 -0.000989 -0.001832
11.05777 5.86937 7.89861 -0.000813 -0.004589 -0.016736
10.85426 6.99717 6.98577 0.001482 -0.004780 0.007260
11.50065 6.71325 5.77393 0.004217 -0.008503 -0.000978
12.28583 5.46811 5.95953 -0.005704 -0.001140 0.000019
11.37900 7.53970 4.66030 0.009137 -0.012822 -0.003002
10.62125 8.68505 4.87662 -0.006854 0.015598 -0.005840
10.09741 9.01591 6.12812 -0.004944 0.015199 0.008466
10.17183 8.17942 7.22861 -0.001742 -0.004525 0.016041
9.32126 10.26352 6.00482 0.000464 -0.006719 0.003575
10.09025 9.66934 3.89887 -0.001689 0.007206 -0.018537
8.60718 11.69727 4.12519 -0.000407 0.002623 0.002479
7.81302 11.58416 2.98007 -0.001471 0.007687 0.004555
7.01788 12.65428 2.57041 0.004210 0.018540 0.018126
7.02242 0.36863 3.32128 0.003328 -0.006113 0.001408
7.86119 0.49477 4.43365 0.002173 0.001564 0.000256
8.65527 12.90595 4.83213 -0.003139 -0.008204 -0.010137
5.57800 1.72929 1.92962 0.014120 -0.006823 0.017962
4.38994 2.45649 2.03489 -0.013531 0.011604 0.018625
3.74951 2.86934 0.87001 -0.006441 0.004789 -0.003809
4.24284 2.55139 13.08542 0.001729 -0.004036 0.001830
5.42751 1.81974 13.00501 -0.001004 -0.001320 -0.001447
6.13213 1.41492 0.68714 0.001367 0.000105 -0.008969
12.02761 6.88482 10.91879 -0.003534 0.000723 0.006628
3.39663 8.48990 1.83041 0.002495 -0.014815 -0.002297
6.16531 2.15010 8.81515 -0.000202 0.008751 0.000335
8.37253 7.44356 12.34182 -0.005829 -0.002434 0.001672
13.37960 13.01250 4.36437 0.000861 -0.002744 -0.007848
12.25493 1.05616 10.87144 0.002911 -0.001549 -0.004339
6.70628 5.63066 4.87993 -0.005280 0.001955 0.005183
3.74558 9.66709 9.46886 0.003448 -0.003942 -0.007774
12.02524 5.03422 7.30322 0.015427 -0.021091 0.008376
9.29998 10.57890 4.64318 0.001063 -0.003028 0.001130
3.76703 11.09620 6.70835 0.005500 0.004905 -0.000767
12.14430 4.86999 12.08119 -0.015234 -0.017945 -0.004883
12.50227 8.98570 10.03783 -0.011955 -0.006213 -0.013292
3.09531 6.24110 2.43852 0.001902 0.004747 0.008617
3.32227 10.49025 0.59892 0.002667 0.010431 -0.000631
12.22259 11.47459 12.60876 0.003355 0.005937 0.017502
7.74016 1.04867 10.16677 0.008379 -0.018456 0.017414
4.77182 3.82399 7.95936 0.005362 -0.006950 0.000707
9.73295 5.74632 13.26025 -0.001283 0.010298 0.001755
6.45511 8.41908 11.38226 -0.004785 0.009707 -0.008811
10.92892 2.77150 2.58859 0.012469 -0.003452 -0.000445
11.93570 11.28290 5.01562 0.014509 0.012227 0.002988
1.49006 1.27170 4.58125 0.012423 0.007465 0.010641
10.32625 13.31215 10.27722 -0.015542 -0.003471 -0.002769
2.23206 3.72131 11.02526 0.006799 0.002410 -0.004315
1.20709 1.00992 10.84175 0.008588 -0.010506 0.016344
4.69651 4.42647 5.10439 0.005320 -0.001125 -0.008560
8.16413 7.44516 4.85786 0.015725 0.018260 -0.004188
2.00899 8.09660 9.14542 -0.008197 -0.010644 -0.004545
5.91513 10.60112 9.37480 -0.007900 -0.003743 -0.003250
6.19499 1.44036 3.13353 -0.019059 0.017672 -0.026933
10.50283 5.66158 8.97626 -0.008500 -0.011161 0.000326
13.03894 4.90656 5.18355 -0.003037 -0.003673 -0.011431
8.76317 10.87944 6.90978 -0.002635 0.000511 0.002409
10.23319 9.68928 2.69095 -0.004317 0.004781 0.018403
1.31859 9.91401 11.91259 0.002580 -0.009526 0.003751
1.04262 5.26613 0.46693 0.000253 0.010963 -0.004249
5.21928 10.36061 2.40452 0.007620 0.002369 0.001887
5.37407 11.62682 4.53554 -0.001264 0.001402 0.006147
2.20426 9.21224 6.18008 -0.002926 0.005181 0.000323
2.06267 7.93545 4.04983 0.005724 0.008174 0.002048
6.47821 11.56833 6.68601 0.001517 0.000872 0.003351
7.50054 0.09127 7.69042 0.004135 0.004020 0.005961
3.58982 1.72447 8.48727 0.001749 -0.000278 0.001301
2.56085 13.14677 7.48785 0.011502 -0.000429 0.002141
5.34191 6.19292 9.67077 0.005821 -0.000671 -0.000611
8.91257 3.30095 11.84090 -0.006452 0.006165 0.002305
10.28989 7.69611 0.75333 -0.000475 0.001779 0.003484
12.03647 9.43255 0.82245 -0.004687 0.004369 -0.009149
10.11507 11.48391 11.01376 0.003618 -0.007905 -0.006053
8.37171 9.73929 10.91063 0.006017 -0.007556 -0.001167
1.24295 11.84875 0.10571 0.009180 0.000429 0.000421
1.80742 12.53760 2.42539 -0.000374 -0.001413 0.007834
11.07211 13.06605 3.21677 -0.001358 0.000730 0.002203
10.51171 12.27621 0.94480 0.009225 0.004977 -0.001979
1.45616 1.83632 7.61111 0.006061 0.002204 0.006349
10.90693 12.22105 7.67408 -0.001104 0.001784 -0.001313
9.77448 1.11240 11.91002 0.010211 0.002430 0.006256
9.16330 1.88922 0.68211 0.000628 -0.000648 -0.005196
13.28646 2.68385 1.61584 -0.004616 -0.002801 0.000725
0.45232 1.85872 12.89162 0.005842 0.001263 0.005573
8.96288 4.07039 1.16190 -0.007983 0.001543 0.002492
7.04744 5.24782 2.20671 0.000974 -0.002628 0.003635
8.48746 4.13628 6.10334 0.000307 -0.001503 0.012132
10.38763 2.90116 5.04897 0.001102 0.001895 0.001100
7.24532 9.10551 7.20569 -0.001742 -0.001448 -0.003756
3.13205 6.15118 7.15576 -0.008357 -0.004928 -0.003961
1.09754 10.14113 9.28345 0.004253 0.000788 -0.003379
13.40441 12.13320 9.90174 0.004924 -0.001855 -0.000891
3.56641 0.32811 11.53227 0.009262 -0.002362 0.003272
4.73713 11.68185 11.02266 0.003844 -0.006001 -0.004144
13.20733 3.36900 11.18356 0.009303 0.004611 0.013993
11.48835 3.42923 9.38936 -0.004214 -0.005862 0.005791
1.15558 5.00860 6.92189 0.002380 -0.006273 0.000070
2.89069 4.40152 8.57593 0.004884 -0.004205 0.000680
11.81471 7.29045 3.69247 -0.002956 0.000881 -0.009512
9.71881 8.42328 8.19012 0.004285 -0.000483 -0.006109
7.79281 10.64581 2.42651 -0.002667 -0.001171 0.001739
6.36283 12.54027 1.70775 0.002978 0.005379 0.010583
7.84451 1.43164 4.98661 0.005784 0.000206 0.003482
9.28577 12.99909 5.71411 0.000966 -0.006342 -0.002758
4.00203 2.70211 3.02471 0.000927 0.004856 -0.004162
2.82981 3.45109 0.94770 -0.000709 0.006958 -0.003566
5.84730 1.54415 12.03754 -0.000965 0.000328 -0.010200
7.06908 0.86464 0.61067 -0.004955 0.005012 -0.000896
11.24444 6.63161 10.30801 -0.005679 -0.002340 -0.002928
3.72528 2.87796 12.18586 -0.004121 -0.003048 -0.001513
-----------------------------------------------------------------------------------
total drift: -0.049357 -0.053813 0.031342
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4808116175 eV
energy without entropy= -1428.5297432109 energy(sigma->0) = -1428.49712215
d Force = 0.8491202E-04[ 0.254E-04, 0.144E-03] d Energy = 0.9071266E-04-0.580E-05
d Force = 0.9610952E-01[ 0.959E-01, 0.963E-01] d Ewald = 0.9610890E-01 0.615E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3017969E-03 (-0.5099587E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5111821 magnetization
free energy = -0.142848111616E+04 energy without entropy= -0.142853001109E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.9815061E-04 (-0.1260164E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5111836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
0.9127
free energy = -0.142848121431E+04 energy without entropy= -0.142853014355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) : 0.7804614E-05 (-0.3599755E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5111836 magnetization
free energy = -0.142848120650E+04 energy without entropy= -0.142853010579E+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
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36 -55.4192 37 -53.8669 38 -54.1323 39 -55.5611 40 -54.1271
41 -54.2977 42 -55.2439 43 -54.2555 44 -54.1161 45 -57.2955
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131 -77.2790 132 -76.0747 133 -75.9193 134 -75.5093 135 -75.7446
136 -77.1783 137 -75.8370 138 -76.0025 139 -75.9969 140 -75.8684
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151 -37.7439 152 -37.4649 153 -37.4916 154 -37.7369 155 -37.6341
156 -38.3922 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
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181 -37.1889 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 -37.3271 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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--------------------------------------------------------------------------------------------------------
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
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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
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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 -3820.50519 85.20848 -2993.87356 -199.82422 2256.00961 1114.81372
Hartree 5990.32520 9651.84029 6508.61765 -324.13591 1152.64569 216.20464
E(xc) -2772.69075 -2774.55395 -2772.35551 1.00395 5.78097 4.80020
Local -10804.92208-18463.25001-12207.88755 551.19462 -3337.77776 -1253.19644
n-local -1260.18032 -1258.91458 -1258.00084 -8.23567 0.00986 -5.27581
augment 137.06332 139.32877 140.79984 -0.37140 2.29670 0.27512
Kinetic 11611.00331 11705.21739 11663.93747 -17.42498 -80.71838 -72.17556
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6074227 -14.8245298 -18.4634214 2.2064015 -1.7533106 5.4458740
in kB -12.8516687 -9.7167256 -12.1018341 1.4461840 -1.1492060 3.5694935
external PRESSURE = -11.5567428 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
-----------------------------------------------------------------------------------------------
-.483E+02 -.133E+02 -.762E+02 0.518E+02 0.144E+02 0.785E+02 -.356E+01 -.114E+01 -.225E+01 0.222E-02 0.982E-04 0.109E-02
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-----------------------------------------------------------------------------------------------
0.833E+01 0.443E+01 0.606E+02 -.160E-11 -.169E-11 0.814E-12 -.838E+01 -.449E+01 -.606E+02 0.856E-02 0.975E-02 0.159E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.56828 5.99150 11.83391 -0.004681 -0.004542 0.001983
0.26496 6.68826 12.46331 -0.004503 -0.010487 0.003374
0.35300 7.96248 11.88484 -0.004161 -0.007862 -0.001678
12.74292 8.07886 10.82228 -0.001200 0.004320 -0.002913
1.27693 8.90556 12.31946 -0.005270 -0.015609 -0.005545
2.08917 8.48719 13.36632 0.004973 0.002382 -0.003489
2.04792 7.20370 0.45586 0.000618 -0.002675 -0.006207
1.13904 6.25208 0.01109 0.002302 0.004677 -0.002217
2.89712 7.17177 1.67276 0.002880 -0.004399 -0.001920
3.01606 9.31660 0.73762 0.010333 -0.005677 0.002688
3.65262 9.06539 3.10425 0.006611 0.003403 0.006275
4.58407 10.09126 3.24536 0.007931 0.007613 0.001399
4.66612 10.80568 4.44139 0.000293 0.001183 0.004538
3.80985 10.47017 5.48815 -0.006298 -0.007206 0.000451
2.88239 9.42930 5.35450 -0.006455 -0.001258 0.002082
2.80294 8.72685 4.16641 -0.002772 0.004393 0.003819
4.44700 12.27072 7.00552 0.002651 0.002421 0.009829
5.83518 12.37376 7.03363 -0.000885 -0.004997 -0.003141
6.41691 0.03314 7.60482 0.001699 -0.001842 -0.000038
5.60551 1.03907 8.13091 -0.002175 0.004387 0.003591
4.21297 0.94278 8.05967 -0.001795 0.002244 0.001265
3.63837 13.29103 7.49260 -0.001125 0.004017 0.000495
7.15771 2.06368 9.82561 0.005140 -0.002839 0.005484
7.27331 3.43248 10.39776 0.002172 -0.003121 0.000371
6.31209 4.24507 9.78841 0.007560 0.001317 0.003600
5.62916 3.44853 8.74779 0.000982 0.003794 0.003696
6.10453 5.57467 10.14198 0.004835 -0.006667 -0.002363
6.97824 6.05711 11.10773 0.000420 0.006671 0.003151
7.95978 5.25239 11.69201 -0.006026 0.002334 0.000483
8.13255 3.90858 11.38131 -0.001015 0.011332 0.008890
8.81247 6.10711 12.54438 0.000331 -0.001247 -0.003007
7.16955 7.44998 11.59191 -0.005478 -0.002853 -0.004461
9.23047 8.56494 12.53040 0.001955 -0.003141 0.004745
10.26891 8.50566 0.03176 0.003527 0.008159 -0.003070
11.26055 9.47663 0.05904 -0.000052 0.007179 -0.005203
11.19459 10.52917 12.61845 -0.000452 -0.000192 -0.012889
10.15768 10.63364 11.69182 0.005273 -0.000111 -0.001583
9.17580 9.64996 11.64053 0.010133 0.001132 -0.000264
12.57856 11.97442 0.39307 0.008462 0.003365 -0.003216
0.44661 12.10752 0.80296 0.008426 -0.004413 0.000091
0.76499 12.50317 2.10759 -0.000373 -0.000115 0.007357
13.20341 12.79942 2.96534 -0.009295 0.000780 0.000694
11.86982 12.77485 2.53419 -0.001463 0.002333 0.004009
11.55133 12.34831 1.26162 0.006452 -0.003511 -0.005145
12.54424 12.31670 5.25776 -0.000647 0.006744 0.005544
12.59243 13.03326 6.53772 0.004620 0.001582 0.007420
0.17490 0.48380 6.50766 0.003389 -0.000404 -0.004489
0.66161 0.53493 5.08423 0.005512 0.002625 0.000838
0.59221 1.17445 7.64220 0.001105 -0.003251 0.010941
13.29311 0.96890 8.75742 -0.006760 -0.003186 -0.002767
12.13038 0.20381 8.73208 -0.004274 -0.001117 0.001627
11.76780 12.89135 7.64258 0.000879 -0.006567 -0.017077
11.43407 0.30813 10.02708 -0.006357 -0.000292 -0.001142
0.02200 1.49439 10.20563 -0.004363 0.001180 0.009720
11.89217 1.47553 12.18722 0.005653 0.001112 -0.000086
10.54215 1.48577 12.58595 0.007283 0.002502 0.001744
10.21117 1.93011 0.38580 -0.001704 -0.001459 -0.009385
11.18079 2.39680 1.27500 -0.014115 0.006882 -0.000820
12.52644 2.36520 0.90031 -0.009719 -0.002301 -0.005327
12.86503 1.89624 13.11347 0.002367 0.002881 0.006014
9.78085 3.38576 3.03931 -0.004745 0.002302 -0.010612
8.83153 4.03196 2.24001 -0.012286 0.007421 0.000548
7.76357 4.71300 2.83241 0.003926 -0.000198 0.003144
7.63250 4.75394 4.21928 -0.003939 0.003730 0.004984
8.57764 4.09089 5.01565 0.005666 -0.001088 -0.001353
9.63951 3.40635 4.43564 -0.002826 0.006494 -0.009115
5.39541 5.37560 5.39134 -0.002005 -0.003955 0.001065
5.11872 6.51671 6.34023 0.001963 0.008299 0.003108
6.22693 7.37236 6.32958 0.001533 0.000044 0.001393
7.17046 6.88466 5.29939 0.005135 0.002650 -0.002846
6.37207 8.45308 7.19733 -0.001321 0.009455 0.008904
5.30306 8.66094 8.05826 -0.004931 -0.009358 -0.009381
4.14970 7.87471 8.01890 -0.008639 -0.001819 -0.002306
4.02606 6.77024 7.17169 -0.000648 -0.010105 -0.009779
3.14676 8.49844 8.93076 -0.000004 -0.002310 -0.003538
5.10338 9.76043 9.03416 0.001819 0.001974 -0.011941
3.03893 10.78929 10.00669 0.003480 -0.006346 -0.005658
1.67377 10.94270 9.73869 0.004169 0.000668 0.000544
1.00392 12.11123 10.09324 0.001400 -0.009900 -0.002938
1.70746 13.19150 10.63372 -0.000767 -0.005722 -0.003762
3.03843 12.99558 11.01732 0.000717 -0.007864 -0.001432
3.69692 11.79921 10.73116 -0.004097 -0.000717 -0.002412
1.47024 3.64550 10.05491 0.010010 -0.001752 0.016150
0.07002 3.06845 10.20906 0.000285 -0.001778 -0.008747
12.54571 3.59368 9.18625 0.002907 -0.008288 0.017198
12.94498 4.30492 8.10707 0.000847 0.003853 -0.004453
0.88302 4.52957 7.86262 -0.001304 -0.004654 0.004127
1.83869 4.18550 8.75557 -0.006506 -0.001050 -0.008126
11.05760 5.86907 7.89855 -0.000625 -0.010138 -0.007361
10.85431 6.99706 6.98594 0.000493 -0.001144 0.003281
11.50073 6.71314 5.77391 0.002792 -0.008835 0.002243
12.28578 5.46791 5.95930 0.005317 -0.011642 -0.003830
11.37909 7.53958 4.66026 0.000245 0.000094 -0.001296
10.62119 8.68534 4.87656 0.000776 0.002431 -0.004577
10.09736 9.01623 6.12818 0.000323 0.003063 0.010871
10.17185 8.17947 7.22884 0.003267 -0.005504 0.002207
9.32115 10.26364 6.00493 0.001851 -0.008040 0.002572
10.09021 9.66959 3.89854 -0.002983 0.002717 0.006303
8.60724 11.69728 4.12527 -0.003005 0.000134 -0.000077
7.81301 11.58436 2.98025 -0.003204 0.004469 0.000970
7.01791 12.65466 2.57074 0.001924 0.004004 0.008191
7.02243 0.36866 3.32139 0.002000 0.007265 0.005802
7.86129 0.49472 4.43368 0.001912 0.004049 0.002447
8.65535 12.90580 4.83205 -0.000110 0.000961 -0.000725
5.57815 1.72924 1.92986 -0.003811 0.003951 -0.002133
4.38975 2.45668 2.03498 -0.000669 0.004028 0.003138
3.74934 2.86950 0.86988 -0.001671 0.001767 0.002001
4.24267 2.55138 13.08531 0.001401 -0.003221 0.003520
5.42739 1.81976 13.00502 -0.001909 -0.001374 -0.011101
6.13204 1.41499 0.68698 0.000747 0.000180 0.004389
12.02730 6.88488 10.91889 -0.004126 -0.001051 0.005721
3.39689 8.48948 1.83044 0.004945 0.002256 -0.003977
6.16542 2.15024 8.81510 0.001379 0.008266 0.003247
8.37236 7.44366 12.34190 0.000041 -0.004988 0.004340
13.37971 13.01245 4.36437 0.000515 -0.000565 0.002342
12.25487 1.05624 10.87141 0.002690 -0.000391 -0.002355
6.70623 5.63065 4.88007 -0.002320 -0.000668 0.002492
3.74560 9.66706 9.46855 -0.000826 -0.001384 -0.004301
12.02531 5.03369 7.30327 0.001435 -0.006843 -0.001204
9.29990 10.57898 4.64331 0.001343 -0.001966 -0.004774
3.76705 11.09631 6.70851 0.002337 0.001506 -0.000772
12.14395 4.86973 12.08094 -0.006712 -0.000420 -0.006778
12.50184 8.98540 10.03740 -0.005763 -0.007865 -0.006455
3.09549 6.24134 2.43902 -0.000172 0.001512 0.005566
3.32243 10.49035 0.59913 -0.001243 -0.007491 0.001605
12.22265 11.47462 12.60887 0.007216 0.007763 0.008840
7.74003 1.04880 10.16715 -0.000871 -0.002306 0.011382
4.77197 3.82359 7.95938 -0.003593 0.001848 -0.005911
9.73294 5.74684 13.26026 0.005362 0.004291 0.006939
6.45525 8.41888 11.38202 -0.004805 0.010653 -0.008479
10.92888 2.77161 2.58848 0.004076 0.000171 -0.000079
11.93592 11.28294 5.01550 0.005670 -0.000890 0.002171
1.49033 1.27188 4.58191 0.004283 -0.000731 0.011721
10.32606 13.31201 10.27670 -0.004716 0.002823 -0.001044
2.23245 3.72143 11.02532 -0.005557 0.000353 -0.014709
1.20715 1.00937 10.84214 -0.001227 0.003291 0.013236
4.69654 4.42632 5.10412 0.005142 0.002199 -0.006108
8.16408 7.44564 4.85804 -0.007227 0.001666 0.003925
2.00906 8.09620 9.14516 -0.004443 -0.004200 -0.002651
5.91494 10.60115 9.37470 -0.003404 -0.001740 -0.003430
6.19490 1.44054 3.13328 -0.008648 0.009868 -0.012927
10.50251 5.66112 8.97631 -0.003311 -0.008635 -0.010905
13.03895 4.90635 5.18301 -0.014998 0.004662 0.001669
8.76306 10.87938 6.91001 -0.003715 0.002296 0.001749
10.23310 9.68950 2.69088 -0.003504 0.006626 0.004767
1.31855 9.91361 11.91263 0.002436 -0.005195 0.001159
1.04277 5.26642 0.46699 -0.002385 0.000068 -0.001053
5.21943 10.36067 2.40470 0.009229 0.003414 0.001203
5.37419 11.62711 4.53595 -0.006708 -0.004678 0.005389
2.20412 9.21241 6.18016 -0.004154 0.003932 0.000168
2.06268 7.93550 4.04968 0.003765 0.005494 0.001360
6.47823 11.56833 6.68609 0.001466 -0.000127 0.002800
7.50066 0.09151 7.69071 0.000216 0.002355 0.004586
3.58990 1.72445 8.48733 -0.002967 0.004792 0.003825
2.56094 13.14662 7.48787 0.005381 -0.000321 0.002189
5.34208 6.19265 9.67060 0.004459 0.002702 -0.000528
8.91247 3.30137 11.84115 -0.005507 0.003079 0.002219
10.29001 7.69637 0.75340 0.000357 0.005359 0.001318
12.03655 9.43276 0.82232 -0.007730 0.005408 -0.012664
10.11510 11.48359 11.01354 0.003742 -0.004489 -0.008520
8.37174 9.73899 10.91044 0.012130 -0.007310 0.003931
1.24310 11.84886 0.10600 0.016772 -0.001921 -0.004917
1.80753 12.53764 2.42596 -0.006175 -0.002063 0.004748
11.07210 13.06605 3.21669 -0.003977 0.001314 0.003391
10.51188 12.27625 0.94445 0.007883 0.005018 -0.001662
1.45626 1.83639 7.61166 0.003670 -0.000102 0.002890
10.90699 12.22093 7.67366 -0.001568 0.003624 0.001282
9.77467 1.11238 11.91005 0.006318 -0.000244 0.000249
9.16341 1.88908 0.68164 -0.007504 -0.000787 -0.002879
13.28642 2.68381 1.61603 -0.009462 -0.004176 -0.002280
0.45233 1.85883 12.89213 0.007309 0.000657 0.003385
8.96242 4.07055 1.16205 -0.006165 0.001425 -0.007559
7.04742 5.24778 2.20670 -0.003439 0.000777 0.002368
8.48770 4.13607 6.10338 0.000061 -0.000924 0.004562
10.38764 2.90126 5.04901 -0.003403 0.005167 -0.006005
7.24520 9.10572 7.20582 -0.004263 -0.005433 -0.005560
3.13194 6.15086 7.15542 -0.003388 0.000429 -0.002643
1.09759 10.14116 9.28336 0.004490 0.001609 -0.003378
13.40468 12.13302 9.90167 0.002662 -0.000699 -0.000807
3.56667 0.32785 11.53227 0.004246 -0.005738 0.000292
4.73725 11.68172 11.02258 -0.004381 -0.004804 -0.006538
13.20783 3.36927 11.18384 0.006385 0.003308 0.013252
11.48846 3.42920 9.38931 0.000532 -0.005802 0.006369
1.15535 5.00835 6.92198 0.003604 -0.002994 -0.006658
2.89080 4.40127 8.57609 0.011694 -0.001955 -0.001408
11.81454 7.29052 3.69220 -0.002675 -0.000025 -0.007274
9.71888 8.42319 8.19020 0.001900 0.000976 -0.001262
7.79261 10.64595 2.42654 -0.002791 0.002303 0.003532
6.36282 12.54052 1.70798 0.004746 0.006154 0.013394
7.84475 1.43157 4.98672 0.005751 -0.000387 0.003149
9.28595 12.99879 5.71419 -0.002570 -0.005719 -0.007444
4.00221 2.70220 3.02460 -0.004331 0.008080 0.004723
2.82973 3.45140 0.94735 -0.001398 0.006916 -0.002619
5.84712 1.54427 12.03730 -0.002320 0.000961 -0.004984
7.06898 0.86477 0.61087 -0.003039 0.003904 -0.003739
11.24415 6.63151 10.30777 0.000651 -0.000470 0.002313
3.72503 2.87790 12.18574 -0.003065 -0.003586 -0.000888
-----------------------------------------------------------------------------------
total drift: -0.045400 -0.051775 0.033015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4812065016 eV
energy without entropy= -1428.5301057875 energy(sigma->0) = -1428.49750626
d Force = 0.3969639E-03[ 0.201E-03, 0.593E-03] d Energy = 0.3948841E-03 0.208E-05
d Force = 0.4547634E+00[ 0.454E+00, 0.455E+00] d Ewald = 0.4547643E+00-0.914E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000395 1 .order -0.000397 -0.000593 -0.000201
(g-gl).g = 0.154E-02 g.g = 0.178E-02 gl.gl = 0.338E-02
g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.190E-03
gamma = 0.45697
trial = 0.31718
opt step = 0.48034 (harmonic = 0.48034) maximal distance =0.00098758
next E = -1428.481260 (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 4.176
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 689752. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25709. kBytes
fftplans : 94700. kBytes
grid : 213561. kBytes
one-center: 605. kBytes
wavefun : 325177. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2272.002
User time (sec): 2269.427
System time (sec): 2.576
Elapsed time (sec): 2271.839
Maximum memory used (kb): 1503408.
Average memory used (kb): N/A
Minor page faults: 615423
Major page faults: 0
Voluntary context switches: 22717